=============================================================== 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 16:45:28 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-100step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 16.22014986817720 19.85322255491203 17.71387179699009 S 13.54284584584760 20.79359264047884 20.79872752146869 Au 16.37422219278986 19.90701296466337 8.74756640030274 S 13.98144545343297 20.84400682207156 5.63998913046162 Au 18.00208517596276 24.44145869102495 13.24624801850972 Au 21.97858685262944 26.49974032479631 15.86468819643282 Au 13.58821629172093 25.12899599530525 10.62717453100117 Au 14.54866183553345 15.34335803449531 13.17233568214725 Au 10.72604881343843 17.76297250932182 15.70444764134200 Au 16.20269477598600 11.15251502058826 10.60425539209558 Au 23.29455438257509 22.48310011312376 13.30754511206929 Au 26.94455386210672 20.41192256308706 15.91978636658251 Au 22.01024752443856 26.49546514636114 10.71313418510501 Au 27.02618323336156 20.44501552068727 10.79071637149194 Au 13.58780159510225 20.88710190351984 13.17391864336120 S 8.16007354978863 15.00667383426180 17.39691699890565 S 30.34476922338395 18.62590628024074 9.11013410746070 Au 24.17755985307446 16.89608297092600 13.29010058911630 Au 20.98883937425976 20.62651646789321 17.74148969644178 S 22.93003643648216 22.32582612758274 20.82138416040799 Au 21.24345946796392 20.72586179480275 8.75115152445639 S 24.14601957949622 21.99317679687200 5.40071057043335 Au 23.98007553427318 12.38874437939042 15.83590712897722 S 20.94000412687462 30.05661507787667 8.94553099866787 S 20.85858314138875 30.08445245767942 17.57787644320075 Au 19.82994919629294 13.29520298949351 13.22111990503730 S 27.83433566750263 11.64028323647531 17.63817584451428 Au 24.02416134810619 12.42009617357468 10.65614647591321 S 27.91303889611869 11.69065613700083 8.92888992490226 S 30.20598970207959 18.59303848539805 17.67161250361237 Au 16.14437628197272 11.14528080505163 15.74990555507875 S 12.92708419105640 9.21979798529903 17.45408145796138 S 12.98048173052580 9.20082909964950 8.90032677688394 S 13.53399820671189 28.87625117472273 8.89928773554056 Au 19.30934024455159 16.09668158256977 17.73586306147105 S 19.76024904434528 13.29219494612446 20.82388728785370 Au 19.41125377351567 16.17903815823204 8.77020739419945 S 19.73485305463574 13.59482138530520 5.68997374707051 Au 13.54045924836338 25.11047744083994 15.76656767283449 Au 10.74494884502687 17.71415376302520 10.55026969615676 S 8.19687683156744 14.74902154648871 8.71742615867010 S 13.44396007954468 28.82764984141679 17.54528058183718 Au 10.76829991863285 12.30445580254001 18.58144740612477 Au 10.98420078259349 12.35598030405583 7.59475186001339 Au 17.18719608172514 29.17004760780224 18.68615843273196 Au 17.29712031091116 29.16073532658637 7.76255309405701 Au 28.51672100199973 15.23612895538547 18.86508411219737 Au 28.64296739854996 15.29843080120789 7.79346907393314 Au 20.39801716268466 9.93018816334862 6.98901488484130 S 20.95575494121411 6.54167718365396 9.18407787563780 Au 20.84497788618678 6.94989650525593 13.18752783864214 Au 20.30876400507306 9.81867181155640 19.38467510626971 S 20.87495619529804 6.47270426445961 17.17303466500678 Au 25.94307571795380 24.77667353093052 7.17363689237692 S 28.61833907228418 26.81421972716592 9.27838108821295 Au 28.30679607565595 26.58244905848088 13.38298630300729 Au 25.86646687847125 24.63502349107586 19.57644421296761 S 28.52381815003134 26.76498089664144 17.50232952586551 Au 10.50270421244679 22.14551178287438 6.92902458603004 S 7.28782971619231 23.29842263305569 8.99474489803558 Au 7.55880174800604 23.17623662677954 13.10910945978326 Au 10.30834968073043 22.12000896694699 19.34094157518092 S 7.17665295574365 23.29803684357754 17.21078061587606 Au 18.91182233239134 18.89580347551883 13.23796623896488 C 5.64510088498316 15.99093968390522 6.93683422695118 C 13.39835353128930 6.50643690758121 6.99700274772301 C 5.56440665037044 15.94981603844986 19.24480836883386 C 13.28084710861853 6.47346272304741 19.28496620739209 C 4.26533515225973 24.33821250263107 18.51557240189452 C 4.40310982114576 24.34411064400281 7.63895183976052 C 14.79123799221627 20.51859758016624 2.49331572500136 C 14.51574587913074 20.53340897196475 23.91130656188114 C 10.85051924159694 29.86521233427235 19.34105670296564 C 22.94552473195809 31.83347182040063 19.48248134006757 C 23.06874142131897 31.84097242873937 7.12416912720157 C 10.98145548863458 29.90177721954159 7.03431754056934 C 22.63249724396484 21.93151033744403 2.50486990359261 C 31.02094435091648 28.75964612495743 7.97294341837141 C 30.89576482570628 28.72258247293366 18.84283324281054 C 22.25684238970632 21.71057788870299 23.95648799923718 C 32.36590781017813 20.29852358109144 19.53321977787634 C 28.02127895980815 8.80880396182019 19.42108399464734 C 28.14661167566666 8.86589129359385 7.14632318969848 C 32.47596923348083 20.36003962776849 7.23177280105200 C 19.71587850736674 14.50251712918246 2.55550984698603 C 21.41978566473823 3.56481478321439 7.73564933155659 C 21.33549775496115 3.49629793808195 18.61510698298575 C 19.58490671269096 14.33367192727945 23.92096702324582 H 4.84080334284872 14.50811890102657 5.73165498645468 H 6.20495856772825 17.65904769004085 5.84836942301673 H 4.35629897310763 16.51637605252671 8.47251335185427 H 11.57168141791793 5.65614785919273 7.47566501214115 H 14.82039600523175 5.09891817321624 7.51374838116895 H 13.51301804775301 6.97517151469895 4.98703326813786 H 6.01996835461608 15.91715381557395 21.25939286764161 H 4.35327869376192 14.36274148977392 18.69698147628545 H 4.48647934103363 17.65096698680434 18.78287159791651 H 14.74178037487022 5.08736230143038 18.82434072310205 H 11.48905784663091 5.61218844536077 18.70579647607153 H 13.30525901211013 6.93103764891003 21.30036984578324 H 4.26172472467327 24.31958745831917 20.58860274524883 H 2.81946543152232 23.07098739105414 17.74968549533766 H 3.97416339381031 26.25003931102772 17.77623799743570 H 2.95212159578509 23.05873767608588 8.36374511349233 H 4.44356499110222 24.34244897758549 5.56604198912339 H 4.08463710244115 26.24949743395110 8.38369619941313 H 13.37750951197991 19.18752138938482 1.79393076955233 H 16.67088055372471 19.88671888589198 1.93328970356333 H 14.49152468679968 22.42918055948905 1.77202385488669 H 16.20369898211800 21.70766876871713 23.95788324828595 H 14.98958182837907 18.53433784151916 24.00741726536951 H 13.12782643927114 21.06977017801690 25.34399640098787 H 11.20732352028944 29.60560252267009 21.35973227931002 H 8.92217442595886 29.28764099000009 18.87328098823714 H 10.99803582660253 31.84953118922180 18.77020139809845 H 22.17061956856287 33.68168260317683 18.96097600429773 H 24.95985985305775 31.92874636543210 19.03289134801117 H 22.67897661703311 31.42657005175780 21.49085531065731 H 22.27717255279807 33.67764684737251 7.65941546853930 H 22.83860843842673 31.45047060858805 5.10770932087917 H 25.07413907704130 31.93612053786500 7.61108396922674 H 9.04329908267471 29.35151390687968 7.49477753209398 H 11.35336278544065 29.61967892438954 5.02133638556152 H 11.14441870065505 31.89400285867337 7.57265512613795 H 23.22409465899094 20.28915877115848 1.41145723919372 H 21.62298281458798 23.10499541829476 1.14694852804119 H 21.19210796709540 21.53614114593311 3.91322352273905 H 31.01482978110138 28.75924836028483 5.89979734440975 H 32.80671171336844 28.02732946223843 8.72179192301680 H 30.68100580230051 30.65492967559214 8.73133794256735 H 30.56181619112158 30.61870690823029 18.08453631729978 H 32.69648041124601 28.00314208655638 18.11899873674605 H 30.85776406227658 28.71950052237586 20.91553236063884 H 20.71090146423970 20.44524640931495 24.46472531088068 H 21.88790467845294 23.60292305316335 24.69140368166437 H 24.04573657426292 20.96393028004523 24.66466427053476 H 32.84798191464371 22.25401302561157 19.07297610897041 H 34.01297942666431 19.16781264761147 18.99230645402540 H 31.93317105143939 20.11954296350813 21.54603927437308 H 28.19588440787783 7.42205217617433 17.89068655032867 H 26.29676863817054 8.48566663181029 20.51728336824289 H 29.70932184935278 8.84416531831495 20.62463602221322 H 28.28031347263754 7.47328294810990 8.67568140181142 H 29.86349900085304 8.90516191329530 5.98484572722269 H 26.44564371705177 8.55303733348148 6.01110254198422 H 32.97610077467077 22.29974789571947 7.73881693395100 H 32.03623114338392 20.23395130680862 5.21572553706049 H 34.12315002322470 19.20844426885512 7.72793209446351 H 21.56625382213077 13.88280825792508 1.88181352234453 H 19.42946510953567 16.47068079485784 2.01903598491094 H 18.18368298675042 13.35315582528105 1.78798435512673 H 19.79027431881993 3.26430542499847 6.49753950250799 H 21.64274717478064 1.96365551046515 9.03361064013530 H 23.09496048124225 3.75104805061269 6.53686631510550 H 23.02025111887150 3.67315567135152 19.80105557296989 H 21.54450674050078 1.90267839478170 17.30624905058742 H 19.71163342848928 3.20255572502443 19.86169541978318 H 21.05039003127079 15.77645574982119 23.98626071748440 H 19.82693122241310 12.88373715053415 25.37208403344190 H 17.70396820724163 15.16480676646705 23.96282272781502 $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 -0.221333 7 39 9 40 -0.032974 40 9 31 10 0.734667 10 31 23 28 0.288285 28 23 12 14 -0.389918 14 12 6 13 0.697366 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 8.583334 10.505873 9.373777 2 S 7.166565 11.003495 11.006213 3 Au 8.664865 10.534338 4.629013 4 S 7.398662 11.030173 2.984554 5 Au 9.526293 12.933863 7.009613 6 Au 11.630567 14.023059 8.395231 7 Au 7.190574 13.297692 5.623659 8 Au 7.698820 8.119355 6.970500 9 Au 5.675981 9.399760 8.310436 10 Au 8.574097 5.901657 5.611530 11 Au 12.326947 11.897544 7.042050 12 Au 14.258444 10.801524 8.424388 13 Au 11.647321 14.020796 5.669146 14 Au 14.301640 10.819036 5.710201 15 Au 7.190355 11.052978 6.971338 16 S 4.318125 7.941190 9.206052 17 S 16.057760 9.856405 4.820875 18 Au 12.794214 8.941022 7.032818 19 Au 11.106815 10.915082 9.388392 20 S 12.134053 11.814318 11.018202 21 Au 11.241555 10.967654 4.630910 22 S 12.777523 11.638288 2.857933 23 Au 12.689709 6.555841 8.380001 24 S 11.080973 15.905276 4.733771 25 S 11.037887 15.920007 9.301812 26 Au 10.493557 7.035518 6.996315 27 S 14.729296 6.159773 9.333721 28 Au 12.713039 6.572432 5.638990 29 S 14.770944 6.186429 4.724965 30 S 15.984321 9.839012 9.351415 31 Au 8.543236 5.897829 8.334491 32 S 6.840718 4.878907 9.236302 33 S 6.868975 4.868869 4.709850 34 S 7.161883 15.280654 4.709300 35 Au 10.218063 8.517997 9.385415 36 S 10.456673 7.033927 11.019527 37 Au 10.271993 8.561578 4.640994 38 S 10.443234 7.194070 3.011004 39 Au 7.165302 13.287892 8.343308 40 Au 5.685982 9.373926 5.582962 41 S 4.337600 7.804846 4.613063 42 S 7.114237 15.254935 9.284563 43 Au 5.698339 6.511238 9.832879 44 Au 5.812589 6.538503 4.018970 45 Au 9.095072 15.436124 9.888289 46 Au 9.153242 15.431197 4.107766 47 Au 15.090399 8.062612 9.982973 48 Au 15.157206 8.095581 4.124126 49 Au 10.794166 5.254829 3.698427 50 S 11.089308 3.461706 4.860005 51 Au 11.030687 3.677727 6.978539 52 Au 10.746935 5.195817 10.257928 53 S 11.046551 3.425208 9.087579 54 Au 13.728484 13.111251 3.796125 55 S 15.144173 14.189474 4.909908 56 Au 14.979311 14.066826 7.081971 57 Au 13.687945 13.036293 10.359408 58 S 15.094155 14.163418 9.261834 59 Au 5.557792 11.718900 3.666682 60 S 3.856553 12.328994 4.759814 61 Au 3.999946 12.264336 6.937042 62 Au 5.454944 11.705405 10.234786 63 S 3.797721 12.328790 9.107553 64 Au 10.007705 9.999229 7.005230 65 C 2.987259 8.462041 3.670815 66 C 7.090103 3.443058 3.702654 67 C 2.944557 8.440279 10.183914 68 C 7.027922 3.425609 10.205165 69 C 2.257118 12.879227 9.798019 70 C 2.330025 12.882349 4.042359 71 C 7.827186 10.857974 1.319406 72 C 7.681402 10.865812 12.653319 73 C 5.741848 15.803990 10.234846 74 C 12.142249 16.845548 10.309685 75 C 12.207452 16.849517 3.769948 76 C 5.811136 15.823339 3.722401 77 C 11.976602 11.605655 1.325520 78 C 16.415577 15.218949 4.219100 79 C 16.349335 15.199336 9.971198 80 C 11.777814 11.488743 12.677228 81 C 17.127301 10.741516 10.336535 82 C 14.828222 4.661418 10.277195 83 C 14.894545 4.691628 3.781671 84 C 17.185543 10.774069 3.826889 85 C 10.433194 7.674402 1.352318 86 C 11.334862 1.886419 4.093529 87 C 11.290259 1.850161 9.850690 88 C 10.363886 7.585053 12.658431 89 H 2.561643 7.677366 3.033061 90 H 3.283523 9.344766 3.094824 91 H 2.305254 8.740090 4.483461 92 H 6.123470 2.993105 3.955952 93 H 7.842616 2.698231 3.976104 94 H 7.150781 3.691102 2.639024 95 H 3.185630 8.422995 11.249986 96 H 2.303656 7.600435 9.894017 97 H 2.374143 9.340489 9.939468 98 H 7.801014 2.692116 9.961412 99 H 6.079748 2.969842 9.898681 100 H 7.040840 3.667747 11.271670 101 H 2.255208 12.869371 10.895019 102 H 1.491997 12.208641 9.392729 103 H 2.103037 13.890923 9.406780 104 H 1.562195 12.202158 4.425903 105 H 2.351433 12.881469 2.945423 106 H 2.161497 13.890636 4.436461 107 H 7.079073 10.153599 0.949307 108 H 8.821850 10.523598 1.023053 109 H 7.668585 11.869011 0.937715 110 H 8.574628 11.487204 12.677966 111 H 7.932145 9.807949 12.704178 112 H 6.946947 11.149642 13.411465 113 H 5.930660 15.666610 11.303084 114 H 4.721411 15.498352 9.987310 115 H 5.819910 16.854046 9.932763 116 H 11.732187 17.823579 10.033716 117 H 13.208189 16.895965 10.071772 118 H 12.001198 16.630225 11.372471 119 H 11.788572 17.821443 4.053188 120 H 12.085671 16.642872 2.702883 121 H 13.268663 16.899867 4.027612 122 H 4.785508 15.532152 3.966065 123 H 6.007941 15.674059 2.657177 124 H 5.897372 16.877579 4.007277 125 H 12.289662 10.736560 0.746911 126 H 11.442390 12.226637 0.606939 127 H 11.214381 11.396435 2.070789 128 H 16.412341 15.218739 3.122038 129 H 17.360564 14.831424 4.615374 130 H 16.235689 16.221890 4.620425 131 H 16.172617 16.202722 9.569924 132 H 17.302232 14.818625 9.588161 133 H 16.329226 15.197705 11.068023 134 H 10.959737 10.819158 12.946175 135 H 11.582580 12.490129 13.066128 136 H 12.724456 11.093634 13.051978 137 H 17.382403 11.776317 10.092984 138 H 17.998894 10.143170 10.050296 139 H 16.898306 10.646804 11.401673 140 H 14.920619 3.927581 9.467344 141 H 13.915651 4.490421 10.857279 142 H 15.721496 4.680131 10.914087 143 H 14.965297 3.954691 4.590973 144 H 15.803083 4.712409 3.167044 145 H 13.994432 4.526072 3.180938 146 H 17.450201 11.800518 4.095206 147 H 16.952843 10.707346 2.760043 148 H 18.057193 10.164671 4.089446 149 H 11.412370 7.346466 0.995813 150 H 10.281630 8.715909 1.068428 151 H 9.622391 7.066186 0.946161 152 H 10.472562 1.727396 3.438350 153 H 11.452849 1.039122 4.780381 154 H 12.221327 1.984969 3.459161 155 H 12.181792 1.943750 10.478267 156 H 11.400862 1.006854 9.158073 157 H 10.430947 1.694720 10.510357 158 H 11.139387 8.348541 12.692983 159 H 10.491960 6.817780 13.426329 160 H 9.368537 8.024870 12.680580 ---------------------------------------------------------------------- internal constraints # type target actual definition 1 Torsion -0.22 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -0.03 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 0.29 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 0.70 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Message: Number degrees of freedom was redefined 477 Imposed Constraints are not Active. Eliminating 1 Constraints Message: Input constraints were modified; program will continue Schmidt-Orthogonalized Set of 472 Active and 5 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 472 There are : 477 degrees of freedom There are likely: 1108 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 -18979.907434Ha -21.7250239Ha 1.41E-01 0.0m 1 Ef -18977.746052Ha -19.5636416Ha 8.57E-02 0.1m 2 Ef -18977.253697Ha -19.0712869Ha 5.25E-02 0.1m 3 Ef -18977.162106Ha -18.9796964Ha 3.23E-02 0.1m 4 Ef -18977.100123Ha -18.9177128Ha 1.16E-02 0.1m 5 Ef -18977.088497Ha -18.9060865Ha 3.67E-03 0.1m 6 Ef -18977.087150Ha -18.9047397Ha 1.79E-03 0.2m 7 Ef -18977.086859Ha -18.9044486Ha 1.01E-03 0.2m 8 Ef -18977.086606Ha -18.9041959Ha 4.25E-04 0.2m 9 Ef -18977.086509Ha -18.9040993Ha 2.37E-04 0.2m 10 Ef -18977.086466Ha -18.9040555Ha 9.85E-05 0.2m 11 Ef -18977.086463Ha -18.9040525Ha 4.83E-05 0.3m 12 Ef -18977.086463Ha -18.9040530Ha 2.88E-05 0.3m 13 Ef -18977.086468Ha -18.9040581Ha 1.44E-05 0.3m 14 Ef -18977.086472Ha -18.9040616Ha 6.84E-06 0.3m 15 Ef -18977.086473Ha -18.9040630Ha 3.67E-06 0.3m 16 Ef -18977.086473Ha -18.9040633Ha 2.01E-06 0.4m 17 Ef -18977.086473Ha -18.9040632Ha 9.91E-07 0.4m 18 Message: SCF converged Smearing energy -kTS_e= -0.000002Ha Energy of Highest Occupied Molecular Orbital: -0.13408Ha -3.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11422Ha -3.108eV 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 16.220150 19.853223 17.713872 0.028281 -0.009930 0.018665 df S 13.542846 20.793593 20.798728 -0.079510 0.040534 -0.042494 df Au 16.374222 19.907013 8.747566 0.002381 -0.009763 -0.040165 df S 13.981445 20.844007 5.639989 -0.049826 0.015833 0.033493 df Au 18.002085 24.441459 13.246248 -0.002661 0.016943 -0.000357 df Au 21.978587 26.499740 15.864688 -0.012306 0.022562 -0.000463 df Au 13.588216 25.128996 10.627175 0.005568 0.025702 -0.000111 df Au 14.548662 15.343358 13.172336 -0.012724 -0.010780 0.000790 df Au 10.726049 17.762973 15.704448 -0.012360 -0.021995 0.000894 df Au 16.202695 11.152515 10.604255 -0.025741 -0.008354 0.000565 df Au 23.294554 22.483100 13.307545 0.014651 0.011492 0.000860 df Au 26.944554 20.411923 15.919786 0.022148 -0.017821 -0.002008 df Au 22.010248 26.495465 10.713134 -0.013503 0.027570 0.001816 df Au 27.026183 20.445016 10.790716 0.017297 -0.015506 0.000683 df Au 13.587802 20.887102 13.173919 -0.013674 0.007047 0.002252 df S 8.160074 15.006674 17.396917 0.068792 -0.041688 0.029989 df S 30.344769 18.625906 9.110134 -0.049858 -0.058634 -0.030115 df Au 24.177560 16.896083 13.290101 0.014597 -0.004595 0.000246 df Au 20.988839 20.626516 17.741490 -0.011000 -0.007309 0.043810 df S 22.930036 22.325826 20.821384 0.039624 0.026180 -0.035737 df Au 21.243459 20.725862 8.751152 -0.033492 -0.029542 0.004271 df S 24.146020 21.993177 5.400711 0.012474 0.107094 0.035152 df Au 23.980076 12.388744 15.835907 0.004686 0.004282 -0.006017 df S 20.940004 30.056615 8.945531 -0.069568 -0.041462 -0.031528 df S 20.858583 30.084452 17.577876 -0.070267 -0.039289 0.030594 df Au 19.829949 13.295203 13.221120 -0.002031 -0.014542 -0.000575 df S 27.834336 11.640283 17.638176 0.005639 0.098589 0.040060 df Au 24.024161 12.420096 10.656146 0.005279 0.003804 0.006515 df S 27.913039 11.690656 8.928890 0.007188 0.100426 -0.040295 df S 30.205990 18.593038 17.671613 -0.053858 -0.061313 0.030437 df Au 16.144376 11.145281 15.749906 -0.027684 -0.009914 -0.000388 df S 12.927084 9.219798 17.454081 -0.027290 0.077094 0.032642 df S 12.980482 9.200829 8.900327 -0.024001 0.074484 -0.032709 df S 13.533998 28.876251 8.899288 0.077534 -0.014265 -0.030081 df Au 19.309340 16.096682 17.735863 -0.003307 0.030619 0.019138 df S 19.760249 13.292195 20.823887 0.013249 -0.082526 -0.036997 df Au 19.411254 16.179038 8.770207 -0.010008 0.008963 -0.040553 df S 19.734853 13.594821 5.689974 0.016131 -0.043207 0.030559 df Au 13.540459 25.110477 15.766568 0.005962 0.027901 0.000511 df Au 10.744949 17.714154 10.550270 0.000595 -0.006977 0.007438 df S 8.196877 14.749022 8.717426 0.086779 -0.059665 -0.039123 df S 13.443960 28.827650 17.545281 0.079391 -0.013302 0.031626 df Au 10.768300 12.304456 18.581447 0.000221 -0.003152 -0.056195 df Au 10.984201 12.355980 7.594752 -0.033921 0.014123 0.067578 df Au 17.187196 29.170048 18.686158 -0.003261 0.000942 -0.056477 df Au 17.297120 29.160735 7.762553 0.001241 0.002276 0.056746 df Au 28.516721 15.236129 18.865084 0.007224 -0.025605 -0.066454 df Au 28.642967 15.298431 7.793469 0.003847 -0.033786 0.065656 df Au 20.398017 9.930188 6.989015 -0.010529 0.039852 0.012955 df S 20.955755 6.541677 9.184078 -0.006869 0.032972 0.021678 df Au 20.844978 6.949897 13.187528 -0.000827 0.003147 0.002474 df Au 20.308764 9.818672 19.384675 -0.014462 0.081140 0.003050 df S 20.874956 6.472704 17.173035 -0.005409 0.041360 -0.017037 df Au 25.943076 24.776674 7.173637 -0.025656 -0.073720 -0.010402 df S 28.618339 26.814220 9.278381 -0.042391 -0.034391 -0.011850 df Au 28.306796 26.582449 13.382986 -0.007520 -0.008569 -0.001327 df Au 25.866467 24.635023 19.576444 -0.020939 -0.015406 -0.022149 df S 28.523818 26.764981 17.502330 -0.035602 -0.027073 -0.000034 df Au 10.502704 22.145512 6.929025 0.027346 -0.008529 0.020514 df S 7.287830 23.298423 8.994745 0.041259 -0.016218 0.000950 df Au 7.558802 23.176237 13.109109 0.008470 -0.003233 0.000546 df Au 10.308350 22.120009 19.340942 0.062367 -0.027984 -0.003498 df S 7.176653 23.298037 17.210781 0.051043 -0.020893 0.007192 df Au 18.911822 18.895803 13.237966 0.000049 0.000075 -0.000934 df C 5.645101 15.990940 6.936834 0.007338 -0.008484 0.005681 df C 13.398354 6.506437 6.997003 0.014806 0.018876 0.016017 df C 5.564407 15.949816 19.244808 0.021736 0.011912 -0.017589 df C 13.280847 6.473463 19.284966 0.015879 0.018112 -0.017376 df C 4.265335 24.338213 18.515572 0.014433 -0.005004 0.006101 df C 4.403110 24.344111 7.638952 0.014263 -0.004679 -0.004634 df C 14.791238 20.518598 2.493316 0.012282 -0.003792 0.033533 df C 14.515746 20.533409 23.911307 -0.016789 0.004899 -0.016454 df C 10.850519 29.865212 19.341057 0.007821 -0.022641 -0.018386 df C 22.945525 31.833472 19.482481 0.000401 -0.025068 -0.018189 df C 23.068741 31.840972 7.124169 -0.000182 -0.024470 0.018578 df C 10.981455 29.901777 7.034318 0.007384 -0.023095 0.018041 df C 22.632497 21.931510 2.504870 0.041732 0.015495 0.022921 df C 31.020944 28.759646 7.972943 -0.010781 -0.009406 -0.005444 df C 30.895765 28.722582 18.842833 -0.011340 -0.009508 0.004616 df C 22.256842 21.710578 23.956488 -0.010843 -0.007677 -0.033180 df C 32.365908 20.298524 19.533220 -0.023242 0.003548 -0.017499 df C 28.021279 8.808804 19.421084 0.003610 0.010778 -0.005505 df C 28.146612 8.865891 7.146323 0.003986 0.010759 0.006279 df C 32.475969 20.360040 7.231773 -0.023666 0.003822 0.016419 df C 19.715879 14.502517 2.555510 -0.006298 0.012984 0.034270 df C 21.419786 3.564815 7.735649 -0.000798 0.010314 0.019647 df C 21.335498 3.496298 18.615107 -0.001891 0.010654 -0.018372 df C 19.584907 14.333672 23.920967 0.003623 -0.015676 -0.016658 df H 4.840803 14.508119 5.731655 0.001914 -0.001457 0.000057 df H 6.204959 17.659048 5.848369 0.002120 -0.001198 0.002951 df H 4.356299 16.516376 8.472513 0.007515 -0.003656 0.007016 df H 11.571681 5.656148 7.475665 0.002287 0.012040 0.014105 df H 14.820396 5.098918 7.513748 -0.009001 -0.007943 -0.006644 df H 13.513018 6.975172 4.987033 -0.001008 0.002548 0.001924 df H 6.019968 15.917154 21.259393 0.003118 -0.000752 -0.003072 df H 4.353279 14.362741 18.696981 0.012215 0.000577 -0.014222 df H 4.486479 17.650967 18.782872 -0.011040 -0.007946 0.008099 df H 14.741780 5.087362 18.824341 -0.009677 -0.008918 0.006960 df H 11.489058 5.612188 18.705796 0.002788 0.011844 -0.013890 df H 13.305259 6.931038 21.300370 -0.000278 0.004363 -0.002880 df H 4.261725 24.319587 20.588603 -0.003086 0.001026 0.001960 df H 2.819465 23.070987 17.749685 0.005958 -0.001742 -0.004429 df H 3.974163 26.250039 17.776238 0.005701 -0.002111 -0.004637 df H 2.952122 23.058738 8.363745 0.005820 -0.001798 0.004735 df H 4.443565 24.342449 5.566042 -0.002858 0.001055 -0.002022 df H 4.084637 26.249497 8.383696 0.005223 -0.002020 0.004327 df H 13.377510 19.187521 1.793931 -0.000885 0.000149 0.013970 df H 16.670881 19.886719 1.933290 -0.005907 0.002006 -0.011969 df H 14.491525 22.429181 1.772024 -0.000278 0.000949 0.014407 df H 16.203699 21.707669 23.957883 -0.005893 -0.001321 -0.014075 df H 14.989582 18.534338 24.007417 -0.005011 0.003632 -0.014843 df H 13.127826 21.069770 25.343996 0.002259 -0.001390 0.001936 df H 11.207324 29.605603 21.359732 0.003412 -0.002331 -0.002776 df H 8.922174 29.287641 18.873281 -0.003332 0.013273 0.007910 df H 10.998036 31.849531 18.770201 0.009305 -0.008539 -0.014203 df H 22.170620 33.681683 18.960976 -0.005822 -0.010502 -0.014507 df H 24.959860 31.928746 19.032891 -0.001596 0.013294 0.008119 df H 22.678977 31.426570 21.490855 -0.002009 -0.001879 -0.002543 df H 22.277173 33.677647 7.659415 -0.006061 -0.010791 0.014389 df H 22.838608 31.450471 5.107709 -0.002431 -0.002772 0.002437 df H 25.074139 31.936121 7.611084 -0.001533 0.013559 -0.008213 df H 9.043299 29.351514 7.494778 -0.002908 0.012902 -0.007781 df H 11.353363 29.619679 5.021336 0.002852 -0.001386 0.002564 df H 11.144419 31.894003 7.572655 0.009262 -0.008552 0.014202 df H 23.224095 20.289159 1.411457 -0.003728 0.008086 -0.004923 df H 21.622983 23.104995 1.146949 -0.012283 -0.030578 -0.005003 df H 21.192108 21.536141 3.913224 0.045643 0.025246 0.031325 df H 31.014830 28.759248 5.899797 0.002455 0.002068 -0.001745 df H 32.806712 28.027329 8.721792 -0.004766 -0.003259 0.004099 df H 30.681006 30.654930 8.731338 -0.004555 -0.004312 0.004769 df H 30.561816 30.618707 18.084536 -0.003967 -0.004372 -0.004429 df H 32.696480 28.003142 18.118999 -0.004922 -0.003229 -0.004676 df H 30.857764 28.719501 20.915532 0.002160 0.001836 0.001970 df H 20.710901 20.445246 24.464725 0.004046 0.003253 0.010460 df H 21.887905 23.602923 24.691404 0.001572 0.001048 -0.014803 df H 24.045737 20.963930 24.664664 0.001171 0.001968 -0.014070 df H 32.847982 22.254013 19.072976 0.012055 -0.004303 0.007630 df H 34.012979 19.167813 18.992306 -0.011877 -0.003676 -0.014179 df H 31.933171 20.119543 21.546039 -0.002934 -0.001636 -0.002395 df H 28.195884 7.422052 17.890687 -0.000524 0.008189 -0.007086 df H 26.296769 8.485667 20.517283 0.000321 0.002641 -0.003052 df H 29.709322 8.844165 20.624636 0.000348 0.002177 0.000068 df H 28.280313 7.473283 8.675681 -0.000679 0.008063 0.007097 df H 29.863499 8.905162 5.984846 0.000459 0.002292 -0.000045 df H 26.445644 8.553037 6.011103 -0.000258 0.003192 0.003329 df H 32.976101 22.299748 7.738817 0.011793 -0.004172 -0.007571 df H 32.036231 20.233951 5.215726 -0.001406 -0.001311 0.001665 df H 34.123150 19.208444 7.727932 -0.012104 -0.004009 0.014094 df H 21.566254 13.882808 1.881814 0.000062 -0.001018 0.014121 df H 19.429465 16.470681 2.019036 0.001189 -0.006451 -0.012205 df H 18.183683 13.353156 1.787984 -0.000475 -0.001135 0.014266 df H 19.790274 3.264305 6.497540 0.001163 0.006367 0.000983 df H 21.642747 1.963656 9.033611 0.000764 -0.005220 -0.004109 df H 23.094960 3.751048 6.536866 -0.003514 0.005094 0.001000 df H 23.020251 3.673156 19.801056 -0.003595 0.005377 -0.001208 df H 21.544507 1.902678 17.306249 0.000863 -0.004626 0.003633 df H 19.711633 3.202556 19.861695 0.001259 0.006391 -0.001013 df H 21.050390 15.776456 23.986261 -0.001534 -0.005445 -0.013505 df H 19.826931 12.883737 25.372084 -0.000903 0.002139 0.001496 df H 17.703968 15.164807 23.962823 0.002845 -0.005606 -0.014435 df binding energy -19.2942837Ha -525.02440eV -12107.588kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9217557Ha Electrostatic = 0.0787243Ha Exchange-correlation = 8.6330459Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3902205Ha ===================== Total DFT-D energy = -18977.4766937Ha Total Energy Binding E Time Iter Ef -18977.476694Ha -19.2942837Ha 0.5m 19 Df binding energy extrapolated to T=0K -19.2942826 Ha -525.02437 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.583334 10.505873 9.373777 2 S 7.166565 11.003495 11.006213 3 Au 8.664865 10.534338 4.629013 4 S 7.398662 11.030173 2.984554 5 Au 9.526293 12.933863 7.009613 6 Au 11.630567 14.023059 8.395231 7 Au 7.190574 13.297692 5.623659 8 Au 7.698820 8.119355 6.970500 9 Au 5.675981 9.399760 8.310436 10 Au 8.574097 5.901657 5.611530 11 Au 12.326947 11.897544 7.042050 12 Au 14.258444 10.801524 8.424388 13 Au 11.647321 14.020796 5.669146 14 Au 14.301640 10.819036 5.710201 15 Au 7.190355 11.052978 6.971338 16 S 4.318125 7.941190 9.206052 17 S 16.057760 9.856405 4.820875 18 Au 12.794214 8.941022 7.032818 19 Au 11.106815 10.915082 9.388392 20 S 12.134053 11.814318 11.018202 21 Au 11.241555 10.967654 4.630910 22 S 12.777523 11.638288 2.857933 23 Au 12.689709 6.555841 8.380001 24 S 11.080973 15.905276 4.733771 25 S 11.037887 15.920007 9.301812 26 Au 10.493557 7.035518 6.996315 27 S 14.729296 6.159773 9.333721 28 Au 12.713039 6.572432 5.638990 29 S 14.770944 6.186429 4.724965 30 S 15.984321 9.839012 9.351415 31 Au 8.543236 5.897829 8.334491 32 S 6.840718 4.878907 9.236302 33 S 6.868975 4.868869 4.709850 34 S 7.161883 15.280654 4.709300 35 Au 10.218063 8.517997 9.385415 36 S 10.456673 7.033927 11.019527 37 Au 10.271993 8.561578 4.640994 38 S 10.443234 7.194070 3.011004 39 Au 7.165302 13.287892 8.343308 40 Au 5.685982 9.373926 5.582962 41 S 4.337600 7.804846 4.613063 42 S 7.114237 15.254935 9.284563 43 Au 5.698339 6.511238 9.832879 44 Au 5.812589 6.538503 4.018970 45 Au 9.095072 15.436124 9.888289 46 Au 9.153242 15.431197 4.107766 47 Au 15.090399 8.062612 9.982973 48 Au 15.157206 8.095581 4.124126 49 Au 10.794166 5.254829 3.698427 50 S 11.089308 3.461706 4.860005 51 Au 11.030687 3.677727 6.978539 52 Au 10.746935 5.195817 10.257928 53 S 11.046551 3.425208 9.087579 54 Au 13.728484 13.111251 3.796125 55 S 15.144173 14.189474 4.909908 56 Au 14.979311 14.066826 7.081971 57 Au 13.687945 13.036293 10.359408 58 S 15.094155 14.163418 9.261834 59 Au 5.557792 11.718900 3.666682 60 S 3.856553 12.328994 4.759814 61 Au 3.999946 12.264336 6.937042 62 Au 5.454944 11.705405 10.234786 63 S 3.797721 12.328790 9.107553 64 Au 10.007705 9.999229 7.005230 65 C 2.987259 8.462041 3.670815 66 C 7.090103 3.443058 3.702654 67 C 2.944557 8.440279 10.183914 68 C 7.027922 3.425609 10.205165 69 C 2.257118 12.879227 9.798019 70 C 2.330025 12.882349 4.042359 71 C 7.827186 10.857974 1.319406 72 C 7.681402 10.865812 12.653319 73 C 5.741848 15.803990 10.234846 74 C 12.142249 16.845548 10.309685 75 C 12.207452 16.849517 3.769948 76 C 5.811136 15.823339 3.722401 77 C 11.976602 11.605655 1.325520 78 C 16.415577 15.218949 4.219100 79 C 16.349335 15.199336 9.971198 80 C 11.777814 11.488743 12.677228 81 C 17.127301 10.741516 10.336535 82 C 14.828222 4.661418 10.277195 83 C 14.894545 4.691628 3.781671 84 C 17.185543 10.774069 3.826889 85 C 10.433194 7.674402 1.352318 86 C 11.334862 1.886419 4.093529 87 C 11.290259 1.850161 9.850690 88 C 10.363886 7.585053 12.658431 89 H 2.561643 7.677366 3.033061 90 H 3.283523 9.344766 3.094824 91 H 2.305254 8.740090 4.483461 92 H 6.123470 2.993105 3.955952 93 H 7.842616 2.698231 3.976104 94 H 7.150781 3.691102 2.639024 95 H 3.185630 8.422995 11.249986 96 H 2.303656 7.600435 9.894017 97 H 2.374143 9.340489 9.939468 98 H 7.801014 2.692116 9.961412 99 H 6.079748 2.969842 9.898681 100 H 7.040840 3.667747 11.271670 101 H 2.255208 12.869371 10.895019 102 H 1.491997 12.208641 9.392729 103 H 2.103037 13.890923 9.406780 104 H 1.562195 12.202158 4.425903 105 H 2.351433 12.881469 2.945423 106 H 2.161497 13.890636 4.436461 107 H 7.079073 10.153599 0.949307 108 H 8.821850 10.523598 1.023053 109 H 7.668585 11.869011 0.937715 110 H 8.574628 11.487204 12.677966 111 H 7.932145 9.807949 12.704178 112 H 6.946947 11.149642 13.411465 113 H 5.930660 15.666610 11.303084 114 H 4.721411 15.498352 9.987310 115 H 5.819910 16.854046 9.932763 116 H 11.732187 17.823579 10.033716 117 H 13.208189 16.895965 10.071772 118 H 12.001198 16.630225 11.372471 119 H 11.788572 17.821443 4.053188 120 H 12.085671 16.642872 2.702883 121 H 13.268663 16.899867 4.027612 122 H 4.785508 15.532152 3.966065 123 H 6.007941 15.674059 2.657177 124 H 5.897372 16.877579 4.007277 125 H 12.289662 10.736560 0.746911 126 H 11.442390 12.226637 0.606939 127 H 11.214381 11.396435 2.070789 128 H 16.412341 15.218739 3.122038 129 H 17.360564 14.831424 4.615374 130 H 16.235689 16.221890 4.620425 131 H 16.172617 16.202722 9.569924 132 H 17.302232 14.818625 9.588161 133 H 16.329226 15.197705 11.068023 134 H 10.959737 10.819158 12.946175 135 H 11.582580 12.490129 13.066128 136 H 12.724456 11.093634 13.051978 137 H 17.382403 11.776317 10.092984 138 H 17.998894 10.143170 10.050296 139 H 16.898306 10.646804 11.401673 140 H 14.920619 3.927581 9.467344 141 H 13.915651 4.490421 10.857279 142 H 15.721496 4.680131 10.914087 143 H 14.965297 3.954691 4.590973 144 H 15.803083 4.712409 3.167044 145 H 13.994432 4.526072 3.180938 146 H 17.450201 11.800518 4.095206 147 H 16.952843 10.707346 2.760043 148 H 18.057193 10.164671 4.089446 149 H 11.412370 7.346466 0.995813 150 H 10.281630 8.715909 1.068428 151 H 9.622391 7.066186 0.946161 152 H 10.472562 1.727396 3.438350 153 H 11.452849 1.039122 4.780381 154 H 12.221327 1.984969 3.459161 155 H 12.181792 1.943750 10.478267 156 H 11.400862 1.006854 9.158073 157 H 10.430947 1.694720 10.510357 158 H 11.139387 8.348541 12.692983 159 H 10.491960 6.817780 13.426329 160 H 9.368537 8.024870 12.680580 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.239408 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.024248 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18977.4766937 0.0000000 0.326601 0.269380 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.192943E+02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.326601E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.269380E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.22 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion 0.29 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 4 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 5 Torsion 0.70 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 -18977.405142Ha -19.2227319Ha 1.54E-02 0.5m 1 Ef -18977.408601Ha -19.2261907Ha 1.19E-02 0.6m 2 Ef -18977.416199Ha -19.2337891Ha 4.56E-03 0.6m 3 Ef -18977.415777Ha -19.2333668Ha 1.05E-03 0.6m 4 Ef -18977.415476Ha -19.2330663Ha 4.31E-04 0.6m 5 Ef -18977.415435Ha -19.2330246Ha 2.10E-04 0.6m 6 Ef -18977.415431Ha -19.2330213Ha 1.14E-04 0.7m 7 Ef -18977.415438Ha -19.2330284Ha 5.31E-05 0.7m 8 Ef -18977.415442Ha -19.2330319Ha 2.18E-05 0.7m 9 Ef -18977.415443Ha -19.2330326Ha 1.41E-05 0.7m 10 Ef -18977.415444Ha -19.2330341Ha 8.39E-06 0.7m 11 Ef -18977.415446Ha -19.2330357Ha 4.87E-06 0.8m 12 Ef -18977.415447Ha -19.2330372Ha 2.39E-06 0.8m 13 Ef -18977.415448Ha -19.2330380Ha 1.16E-06 0.8m 14 Ef -18977.415448Ha -19.2330382Ha 6.71E-07 0.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000001Ha Energy of Highest Occupied Molecular Orbital: -0.13713Ha -3.731eV Energy of Lowest Unoccupied Molecular Orbital: -0.11464Ha -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 16.189097 19.830082 17.786405 0.025473 -0.008678 0.017785 df S 13.497992 20.798998 20.901435 -0.046468 0.026696 -0.027750 df Au 16.387962 19.909355 8.707400 0.006691 -0.010284 -0.032110 df S 13.945615 20.883484 5.569837 -0.033831 0.009961 0.025513 df Au 17.996625 24.472959 13.244490 -0.002737 0.016079 -0.000378 df Au 22.011286 26.525201 15.862074 -0.010060 0.017690 -0.002610 df Au 13.549118 25.141964 10.625735 0.005034 0.020571 0.002047 df Au 14.522400 15.317232 13.176757 -0.012113 -0.010161 0.000643 df Au 10.686663 17.772599 15.710656 -0.009859 -0.018201 -0.001503 df Au 16.216253 11.107957 10.605649 -0.021482 -0.006763 0.002503 df Au 23.297272 22.482456 13.306214 0.014940 0.011434 0.001360 df Au 26.977834 20.435679 15.923465 0.018100 -0.014748 -0.003793 df Au 22.041061 26.518959 10.706298 -0.011558 0.022380 0.004433 df Au 27.058201 20.466140 10.790137 0.013952 -0.012867 0.002713 df Au 13.583395 20.886456 13.175719 -0.014742 0.007222 0.001547 df S 8.081642 15.014254 17.440825 0.057861 -0.032401 0.023138 df S 30.408496 18.663581 9.062599 -0.042989 -0.046930 -0.023028 df Au 24.215923 16.876329 13.293260 0.013741 -0.004374 0.000104 df Au 20.987639 20.602612 17.754278 -0.012734 -0.008963 0.035554 df S 22.977861 22.354349 20.860335 0.028035 0.017761 -0.027804 df Au 21.280910 20.720063 8.683837 -0.031289 -0.027664 0.003115 df S 24.164364 21.988568 5.308826 0.003381 0.071143 0.022807 df Au 23.991666 12.339763 15.839941 0.003965 0.003702 -0.006829 df S 20.987427 30.119500 8.907367 -0.056292 -0.035719 -0.024660 df S 20.910137 30.146538 17.609560 -0.057016 -0.034086 0.024025 df Au 19.836498 13.287081 13.225083 -0.001631 -0.015124 -0.001074 df S 27.839353 11.549377 17.682594 0.002404 0.075241 0.030183 df Au 24.035500 12.371357 10.659943 0.004193 0.003064 0.006951 df S 27.917713 11.600945 8.890360 0.003292 0.076859 -0.030647 df S 30.274624 18.631004 17.718668 -0.045979 -0.048098 0.023509 df Au 16.155154 11.100011 15.754013 -0.023118 -0.007799 -0.002921 df S 12.925925 9.135647 17.490621 -0.019738 0.063803 0.025234 df S 12.989102 9.120299 8.860202 -0.017202 0.062144 -0.024876 df S 13.467293 28.917376 8.862661 0.063387 -0.013960 -0.023511 df Au 19.299622 16.046491 17.813406 -0.002380 0.027385 0.018174 df S 19.769086 13.235009 20.940412 0.008105 -0.050395 -0.024928 df Au 19.435012 16.156074 8.726778 -0.009348 0.012791 -0.032717 df S 19.770223 13.521805 5.611236 0.012570 -0.030069 0.025095 df Au 13.503769 25.125482 15.769008 0.005593 0.022845 -0.002021 df Au 10.705544 17.727877 10.554525 0.000380 -0.005862 0.007732 df S 8.127941 14.789416 8.678675 0.066529 -0.042970 -0.029370 df S 13.381654 28.871271 17.581745 0.064750 -0.013153 0.024715 df Au 10.733107 12.269951 18.644053 0.000819 -0.001150 -0.044057 df Au 10.972956 12.332204 7.533680 -0.021065 0.008502 0.051644 df Au 17.184884 29.217211 18.745629 -0.002069 -0.000475 -0.044661 df Au 17.287274 29.207519 7.701194 0.001034 0.000404 0.044699 df Au 28.546969 15.223311 18.931434 0.004494 -0.015643 -0.050874 df Au 28.669841 15.288255 7.730409 0.002398 -0.021450 0.050540 df Au 20.439052 9.775314 6.910785 -0.007362 0.027528 0.009902 df S 20.993508 6.335230 9.124172 -0.004924 0.023408 0.015768 df Au 20.886394 6.680516 13.196284 -0.001376 0.006709 0.001938 df Au 20.332788 9.632338 19.502145 -0.009449 0.051380 -0.001760 df S 20.902931 6.239282 17.250958 -0.003180 0.028145 -0.013251 df Au 26.064581 24.861201 7.122103 -0.014982 -0.045258 -0.000503 df S 28.806284 26.960428 9.235226 -0.027848 -0.022632 -0.005948 df Au 28.543614 26.769112 13.386316 -0.008339 -0.009084 -0.001160 df Au 25.981706 24.723525 19.625672 -0.013683 -0.009901 -0.017052 df S 28.700269 26.907547 17.550154 -0.025357 -0.019216 -0.002225 df Au 10.382097 22.212164 6.858731 0.018145 -0.005150 0.015878 df S 7.098935 23.382097 8.944291 0.028585 -0.011413 0.003044 df Au 7.305159 23.274561 13.104432 0.009326 -0.003595 0.000606 df Au 10.142210 22.179255 19.429327 0.038499 -0.017911 -0.006380 df S 6.947647 23.376845 17.251000 0.033295 -0.013791 0.001401 df Au 18.918766 18.874607 13.214838 0.000569 -0.000211 -0.004190 df C 5.583519 16.067171 6.871431 0.004633 -0.007450 0.005567 df C 13.444119 6.413424 6.935356 0.013880 0.015751 0.013643 df C 5.481578 15.988289 19.315029 0.018128 0.011137 -0.014892 df C 13.312336 6.374575 19.343446 0.014592 0.014815 -0.014813 df C 4.019467 24.416140 18.565697 0.011965 -0.004160 0.006328 df C 4.211534 24.429528 7.551143 0.011924 -0.003866 -0.005231 df C 14.757560 20.566995 2.384458 0.012256 -0.003711 0.026965 df C 14.499202 20.550987 24.047026 -0.014645 0.003783 -0.010945 df C 10.763820 29.891105 19.402925 0.005777 -0.019895 -0.015823 df C 23.027400 31.886290 19.536205 0.001420 -0.021779 -0.015422 df C 23.146571 31.895696 7.063694 0.000878 -0.021143 0.015588 df C 10.889054 29.923083 6.974341 0.005445 -0.020433 0.015324 df C 22.584539 21.959279 2.382425 0.045112 0.014460 0.007856 df C 31.204669 28.908790 7.882847 -0.008832 -0.008256 -0.005697 df C 31.065256 28.869400 18.940483 -0.009509 -0.008110 0.005159 df C 22.303678 21.739882 24.035397 -0.010839 -0.007882 -0.026558 df C 32.428917 20.371830 19.603678 -0.019993 0.004233 -0.014973 df C 27.992796 8.706115 19.491815 0.004047 0.007895 -0.005337 df C 28.120439 8.763817 7.080462 0.004458 0.007732 0.005891 df C 32.528692 20.433845 7.158626 -0.020579 0.004235 0.013970 df C 19.765626 14.433912 2.439099 -0.005850 0.012401 0.027514 df C 21.452225 3.357042 7.635827 -0.000523 0.007791 0.017787 df C 21.360000 3.250837 18.712530 -0.001438 0.008136 -0.016842 df C 19.605732 14.309021 24.067978 0.002920 -0.013377 -0.011141 df H 4.780053 14.596961 5.650736 0.001332 -0.001002 0.000085 df H 6.162162 17.734994 5.789180 0.001419 -0.000560 0.002460 df H 4.259953 16.607317 8.372319 0.005495 -0.002867 0.005552 df H 11.629418 5.497443 7.345692 0.001157 0.008352 0.011643 df H 14.894064 5.049091 7.496728 -0.008027 -0.008082 -0.005829 df H 13.593573 6.880423 4.926259 -0.001814 0.001660 0.001257 df H 5.938833 15.982970 21.331478 0.001997 -0.001323 -0.002106 df H 4.208231 14.426240 18.828383 0.008813 0.000142 -0.011848 df H 4.457317 17.712433 18.809692 -0.010809 -0.006648 0.006858 df H 14.807028 5.037764 18.838456 -0.008629 -0.008822 0.005950 df H 11.532450 5.446493 18.824448 0.001751 0.008337 -0.011314 df H 13.364923 6.821344 21.362057 -0.001054 0.003156 -0.002065 df H 4.038851 24.385818 20.636887 -0.002865 0.000951 0.001330 df H 2.556112 23.157574 17.815874 0.004396 -0.001008 -0.003985 df H 3.704839 26.333451 17.848120 0.004093 -0.001707 -0.004122 df H 2.735391 23.153553 8.244555 0.004228 -0.001179 0.004373 df H 4.294223 24.417814 5.481027 -0.002588 0.000986 -0.001383 df H 3.865919 26.340150 8.272466 0.003705 -0.001599 0.003902 df H 13.363457 19.237058 1.635424 -0.001430 0.000035 0.010530 df H 16.654093 19.929544 1.882777 -0.004603 0.001662 -0.011074 df H 14.476697 22.468040 1.622929 -0.000485 0.001019 0.010775 df H 16.195713 21.719346 24.127502 -0.003583 -0.001352 -0.010794 df H 14.980407 18.553300 24.206425 -0.003083 0.002326 -0.011324 df H 13.099050 21.106823 25.460343 0.002372 -0.001468 0.001830 df H 11.101019 29.612866 21.424069 0.002868 -0.000937 -0.001926 df H 8.861511 29.259996 18.891658 -0.003958 0.012056 0.006642 df H 10.846911 31.898146 18.891688 0.006814 -0.005743 -0.011495 df H 22.304396 33.774729 19.076629 -0.004538 -0.007192 -0.012059 df H 25.035198 31.924590 19.041409 -0.000606 0.012529 0.006998 df H 22.785068 31.464760 21.546172 -0.001986 -0.000699 -0.001695 df H 22.408989 33.773774 7.540322 -0.004673 -0.007457 0.011968 df H 22.941396 31.494604 5.045413 -0.002292 -0.001462 0.001687 df H 25.144760 31.931464 7.595642 -0.000456 0.012745 -0.007009 df H 8.975660 29.319883 7.478686 -0.003563 0.011750 -0.006494 df H 11.242465 29.620070 4.959592 0.002417 -0.000098 0.001782 df H 10.987754 31.938102 7.451114 0.006850 -0.005683 0.011514 df H 23.162802 20.336776 1.245601 -0.005162 0.005366 -0.004509 df H 21.608042 23.225290 1.074802 -0.015829 -0.027303 -0.005195 df H 21.038138 21.508409 3.675088 0.029729 0.020387 0.027661 df H 31.160486 28.874994 5.811862 0.002245 0.001915 -0.001252 df H 33.012219 28.199107 8.603493 -0.003562 -0.002195 0.003826 df H 30.886962 30.821726 8.609391 -0.003182 -0.003201 0.004392 df H 30.752073 30.781661 18.211111 -0.002675 -0.003301 -0.004068 df H 32.889182 28.173130 18.249579 -0.003643 -0.002146 -0.004276 df H 30.986507 28.835712 21.010356 0.001953 0.001751 0.001389 df H 20.747480 20.463329 24.489440 0.003250 0.002771 0.010000 df H 21.917470 23.614642 24.815336 0.001465 0.001224 -0.010991 df H 24.074539 20.986047 24.790124 0.001496 0.001807 -0.010584 df H 32.856277 22.331067 19.097258 0.011721 -0.003106 0.006567 df H 34.127457 19.283004 19.128589 -0.008148 -0.003043 -0.011579 df H 31.984751 20.223397 21.617841 -0.001596 -0.001850 -0.001728 df H 28.170543 7.282520 17.995787 -0.000205 0.006020 -0.005712 df H 26.260279 8.398413 20.583239 0.000111 0.001737 -0.002458 df H 29.670638 8.736218 20.709281 0.000199 0.001444 -0.000004 df H 28.260967 7.335348 8.575900 -0.000413 0.005979 0.005685 df H 29.826935 8.799517 5.904329 0.000230 0.001524 0.000040 df H 26.412393 8.461991 5.949874 -0.000305 0.002173 0.002756 df H 32.975596 22.377301 7.709061 0.011458 -0.002889 -0.006430 df H 32.069304 20.335253 5.144415 -0.000220 -0.001663 0.001150 df H 34.228769 19.326597 7.585966 -0.008336 -0.003185 0.011554 df H 21.610833 13.831923 1.725703 0.000498 -0.001211 0.010457 df H 19.480147 16.420648 1.964416 0.001003 -0.004916 -0.011128 df H 18.236876 13.310174 1.619136 -0.000714 -0.001459 0.010647 df H 19.825408 3.049347 6.392899 0.001136 0.005107 0.000083 df H 21.668028 1.763636 8.942446 0.000602 -0.004391 -0.003850 df H 23.131818 3.529670 6.437441 -0.002988 0.004117 0.000057 df H 23.046921 3.406761 19.902181 -0.003015 0.004331 -0.000226 df H 21.565432 1.672974 17.385787 0.000739 -0.004005 0.003425 df H 19.736676 2.939623 19.959305 0.001084 0.005078 0.000035 df H 21.067936 15.759644 24.164768 -0.001309 -0.003346 -0.010435 df H 19.859713 12.847962 25.506145 -0.000942 0.002340 0.001537 df H 17.727057 15.150632 24.166111 0.002091 -0.003684 -0.011080 df binding energy -19.6196874Ha -533.87909eV -12311.786kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4784342Ha Electrostatic = -2.4201596Ha Exchange-correlation = 8.3596333Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3866492Ha ===================== Total DFT-D energy = -18977.8020975Ha Total Energy Binding E Time Iter Ef -18977.802097Ha -19.6196874Ha 0.9m 16 Df binding energy extrapolated to T=0K -19.6196871 Ha -533.87908 eV Evaluating last optimization step: Predicted energy change = -0.239408 Ha Actual energy change = -0.325404 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.566901 10.493627 9.412160 2 S 7.142830 11.006356 11.060563 3 Au 8.672136 10.535577 4.607758 4 S 7.379702 11.051064 2.947431 5 Au 9.523404 12.950532 7.008682 6 Au 11.647871 14.036532 8.393848 7 Au 7.169884 13.304555 5.622897 8 Au 7.684923 8.105530 6.972839 9 Au 5.655138 9.404854 8.313721 10 Au 8.581271 5.878078 5.612268 11 Au 12.328385 11.897203 7.041345 12 Au 14.276055 10.814095 8.426335 13 Au 11.663627 14.033228 5.665529 14 Au 14.318583 10.830215 5.709895 15 Au 7.188023 11.052637 6.972290 16 S 4.276621 7.945201 9.229287 17 S 16.091483 9.876342 4.795721 18 Au 12.814515 8.930569 7.034490 19 Au 11.106180 10.902433 9.395159 20 S 12.159360 11.829412 11.038814 21 Au 11.261372 10.964585 4.595289 22 S 12.787231 11.635849 2.809310 23 Au 12.695843 6.529921 8.382136 24 S 11.106068 15.938553 4.713576 25 S 11.065168 15.952861 9.318578 26 Au 10.497023 7.031220 6.998413 27 S 14.731951 6.111667 9.357226 28 Au 12.719039 6.546640 5.640999 29 S 14.773418 6.138956 4.704576 30 S 16.020641 9.859103 9.376316 31 Au 8.548939 5.873873 8.336665 32 S 6.840105 4.834376 9.255638 33 S 6.873537 4.826254 4.688617 34 S 7.126585 15.302417 4.689918 35 Au 10.212920 8.491437 9.426448 36 S 10.461350 7.003665 11.081189 37 Au 10.284565 8.549426 4.618012 38 S 10.461951 7.155431 2.969338 39 Au 7.145887 13.295832 8.344600 40 Au 5.665130 9.381188 5.585214 41 S 4.301121 7.826222 4.592557 42 S 7.081266 15.278019 9.303859 43 Au 5.679716 6.492978 9.866008 44 Au 5.806638 6.525921 3.986652 45 Au 9.093849 15.461082 9.919760 46 Au 9.148032 15.455953 4.075296 47 Au 15.106405 8.055830 10.018083 48 Au 15.171426 8.090196 4.090756 49 Au 10.815881 5.172873 3.657030 50 S 11.109286 3.352459 4.828304 51 Au 11.052604 3.535177 6.983173 52 Au 10.759648 5.097214 10.320090 53 S 11.061355 3.301686 9.128814 54 Au 13.792782 13.155981 3.768855 55 S 15.243629 14.266844 4.887071 56 Au 15.104630 14.165604 7.083733 57 Au 13.748927 13.083126 10.385458 58 S 15.187528 14.238860 9.287141 59 Au 5.493969 11.754171 3.629484 60 S 3.756594 12.373273 4.733115 61 Au 3.865723 12.316367 6.934567 62 Au 5.367026 11.736756 10.281557 63 S 3.676536 12.370493 9.128836 64 Au 10.011380 9.988012 6.992991 65 C 2.954671 8.502381 3.636205 66 C 7.114321 3.393838 3.670032 67 C 2.900726 8.460638 10.221073 68 C 7.044585 3.373280 10.236111 69 C 2.127010 12.920465 9.824544 70 C 2.228648 12.927549 3.995893 71 C 7.809365 10.883585 1.261801 72 C 7.672647 10.875114 12.725138 73 C 5.695968 15.817691 10.267586 74 C 12.185575 16.873498 10.338114 75 C 12.248638 16.878476 3.737946 76 C 5.762239 15.834614 3.690662 77 C 11.951223 11.620350 1.260725 78 C 16.512800 15.297873 4.171423 79 C 16.439026 15.277029 10.022872 80 C 11.802598 11.504250 12.718984 81 C 17.160644 10.780308 10.373819 82 C 14.813150 4.607078 10.314624 83 C 14.880696 4.637612 3.746819 84 C 17.213443 10.813125 3.788182 85 C 10.459519 7.638097 1.290716 86 C 11.352029 1.776470 4.040706 87 C 11.303225 1.720269 9.902244 88 C 10.374906 7.572008 12.736225 89 H 2.529495 7.724379 2.990241 90 H 3.260876 9.384955 3.063502 91 H 2.254270 8.788213 4.430440 92 H 6.154023 2.909122 3.887173 93 H 7.881599 2.671864 3.967098 94 H 7.193409 3.640963 2.606864 95 H 3.142695 8.457823 11.288132 96 H 2.226900 7.634038 9.963551 97 H 2.358710 9.373016 9.953660 98 H 7.835542 2.665870 9.968882 99 H 6.102709 2.882160 9.961469 100 H 7.072413 3.609700 11.304314 101 H 2.137268 12.904419 10.920570 102 H 1.352636 12.254461 9.427754 103 H 1.960516 13.935062 9.444818 104 H 1.447506 12.252332 4.362831 105 H 2.272405 12.921351 2.900435 106 H 2.045756 13.938607 4.377600 107 H 7.071637 10.179813 0.865429 108 H 8.812966 10.546260 0.996323 109 H 7.660738 11.889575 0.858817 110 H 8.570402 11.493383 12.767724 111 H 7.927290 9.817984 12.809488 112 H 6.931719 11.169250 13.473033 113 H 5.874406 15.670454 11.337129 114 H 4.689310 15.483723 9.997035 115 H 5.739938 16.879772 9.997051 116 H 11.802978 17.872817 10.094917 117 H 13.248056 16.893765 10.076280 118 H 12.057339 16.650434 11.401743 119 H 11.858327 17.872312 3.990167 120 H 12.140064 16.666227 2.669917 121 H 13.306034 16.897403 4.019441 122 H 4.749715 15.515414 3.957550 123 H 5.949256 15.674266 2.624503 124 H 5.814469 16.900916 3.942960 125 H 12.257227 10.761758 0.659144 126 H 11.434483 12.290294 0.568761 127 H 11.132903 11.381760 1.944773 128 H 16.489419 15.279989 3.075505 129 H 17.469314 14.922325 4.552772 130 H 16.344677 16.310155 4.555894 131 H 16.273296 16.288953 9.636905 132 H 17.404206 14.908579 9.657261 133 H 16.397353 15.259201 11.118202 134 H 10.979094 10.828728 12.959254 135 H 11.598225 12.496330 13.131710 136 H 12.739697 11.105338 13.118368 137 H 17.386793 11.817092 10.105834 138 H 18.059473 10.204126 10.122413 139 H 16.925601 10.701761 11.439669 140 H 14.907210 3.853744 9.522960 141 H 13.896341 4.444249 10.892181 142 H 15.701026 4.623007 10.958880 143 H 14.955060 3.881699 4.538171 144 H 15.783734 4.656504 3.124436 145 H 13.976836 4.477893 3.148538 146 H 17.449934 11.841558 4.079459 147 H 16.970345 10.760953 2.722307 148 H 18.113084 10.227195 4.014320 149 H 11.435960 7.319539 0.913203 150 H 10.308450 8.689433 1.039524 151 H 9.650539 7.043441 0.856810 152 H 10.491154 1.613645 3.382976 153 H 11.466227 0.933276 4.732139 154 H 12.240831 1.867821 3.406547 155 H 12.195905 1.802780 10.531781 156 H 11.411935 0.885300 9.200163 157 H 10.444199 1.555582 10.562010 158 H 11.148672 8.339645 12.787444 159 H 10.509307 6.798849 13.497271 160 H 9.380754 8.017369 12.788155 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.192283 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.065363 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18977.8020975 -0.3254038 0.237328 0.323342 Step 2 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.325404E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.237328E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.323342E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.22 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion 0.29 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 4 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 5 Torsion 0.70 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 -18977.653048Ha -19.4706376Ha 1.50E-02 1.0m 1 Ef -18977.657700Ha -19.4752898Ha 1.17E-02 1.0m 2 Ef -18977.665353Ha -19.4829431Ha 4.15E-03 1.0m 3 Ef -18977.664837Ha -19.4824272Ha 9.96E-04 1.1m 4 Ef -18977.664580Ha -19.4821699Ha 4.76E-04 1.1m 5 Ef -18977.664522Ha -19.4821116Ha 2.12E-04 1.1m 6 Ef -18977.664521Ha -19.4821110Ha 1.08E-04 1.1m 7 Ef -18977.664527Ha -19.4821170Ha 5.23E-05 1.1m 8 Ef -18977.664531Ha -19.4821205Ha 2.18E-05 1.1m 9 Ef -18977.664531Ha -19.4821214Ha 1.39E-05 1.2m 10 Ef -18977.664533Ha -19.4821228Ha 8.27E-06 1.2m 11 Ef -18977.664535Ha -19.4821245Ha 4.50E-06 1.2m 12 Ef -18977.664536Ha -19.4821258Ha 2.29E-06 1.2m 13 Ef -18977.664536Ha -19.4821264Ha 1.10E-06 1.2m 14 Ef -18977.664537Ha -19.4821266Ha 5.86E-07 1.3m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.13996Ha -3.809eV Energy of Lowest Unoccupied Molecular Orbital: -0.11525Ha -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 16.174517 19.824848 17.802080 0.021978 -0.007422 0.014562 df S 13.450296 20.817133 20.937383 -0.027825 0.018677 -0.019348 df Au 16.391439 19.911007 8.696323 0.008714 -0.009956 -0.023752 df S 13.893438 20.915800 5.523350 -0.023597 0.006326 0.019012 df Au 17.991705 24.501481 13.242911 -0.002542 0.014618 -0.000370 df Au 22.046147 26.551468 15.861401 -0.007741 0.012207 -0.004675 df Au 13.507668 25.154721 10.622755 0.004287 0.014974 0.003824 df Au 14.501174 15.294289 13.185038 -0.011088 -0.009300 0.000507 df Au 10.646844 17.784970 15.722372 -0.006995 -0.013451 -0.003299 df Au 16.232630 11.062959 10.607665 -0.016397 -0.004870 0.003922 df Au 23.297963 22.480902 13.303913 0.013866 0.010268 0.001384 df Au 27.010744 20.459462 15.930064 0.013431 -0.011461 -0.005518 df Au 22.073631 26.542878 10.694561 -0.009081 0.016554 0.006471 df Au 27.088973 20.487624 10.785471 0.009655 -0.009541 0.004109 df Au 13.582035 20.885507 13.179796 -0.014215 0.006813 0.001411 df S 7.995674 15.023033 17.496463 0.047092 -0.024780 0.017495 df S 30.475330 18.701054 9.001935 -0.035613 -0.036678 -0.017463 df Au 24.250133 16.856844 13.297813 0.012401 -0.004124 0.000002 df Au 21.010813 20.602138 17.761783 -0.013112 -0.009362 0.026543 df S 23.042611 22.396268 20.911350 0.019878 0.011959 -0.021646 df Au 21.316535 20.709012 8.660168 -0.027753 -0.024569 0.002978 df S 24.186679 21.980670 5.272926 -0.001053 0.050065 0.016894 df Au 24.004062 12.288673 15.850260 0.002457 0.003144 -0.007010 df S 21.038849 30.188052 8.855809 -0.044416 -0.029327 -0.019558 df S 20.966323 30.214171 17.653109 -0.045071 -0.028159 0.019023 df Au 19.844708 13.279543 13.233065 -0.001330 -0.014061 -0.000980 df S 27.846654 11.453278 17.738739 0.000392 0.057463 0.022439 df Au 24.046789 12.321069 10.663284 0.002703 0.002582 0.007143 df S 27.922378 11.506955 8.841843 0.000940 0.058436 -0.022782 df S 30.348452 18.667794 17.776003 -0.037783 -0.037232 0.018180 df Au 16.168017 11.053531 15.765755 -0.017498 -0.005634 -0.004548 df S 12.922113 9.045234 17.540794 -0.014048 0.051084 0.019373 df S 12.997677 9.036104 8.809331 -0.011986 0.050241 -0.018612 df S 13.393443 28.963018 8.815662 0.050634 -0.012343 -0.018162 df Au 19.309402 16.011740 17.835061 -0.001761 0.023536 0.014597 df S 19.790008 13.173213 20.990583 0.005043 -0.031826 -0.018037 df Au 19.453170 16.121128 8.712928 -0.008186 0.014426 -0.024089 df S 19.793149 13.430355 5.557179 0.010083 -0.021145 0.019743 df Au 13.464979 25.140602 15.776469 0.004592 0.016921 -0.003711 df Au 10.668279 17.742722 10.557734 0.000538 -0.004195 0.007621 df S 8.058816 14.831209 8.630636 0.051243 -0.031161 -0.021839 df S 13.312878 28.919242 17.632012 0.051683 -0.011887 0.019161 df Au 10.693298 12.232994 18.717453 0.001484 0.000405 -0.033053 df Au 10.958414 12.310822 7.467354 -0.012850 0.006084 0.038647 df Au 17.181935 29.268083 18.815015 -0.001424 -0.001776 -0.034174 df Au 17.275605 29.258448 7.631150 0.000952 -0.001211 0.034101 df Au 28.581286 15.204098 19.004688 0.002020 -0.009458 -0.037888 df Au 28.696808 15.272082 7.659578 0.000830 -0.013199 0.037613 df Au 20.469040 9.602608 6.851201 -0.005191 0.019114 0.006543 df S 21.029355 6.091087 9.052293 -0.003335 0.015217 0.010936 df Au 20.938767 6.357174 13.192979 -0.001739 0.009455 0.001342 df Au 20.368152 9.461064 19.563372 -0.006335 0.033718 -0.002636 df S 20.946386 5.993669 17.319860 -0.001679 0.018336 -0.009331 df Au 26.177907 24.926446 7.102174 -0.009519 -0.029307 0.003317 df S 28.980268 27.099745 9.207578 -0.018179 -0.015073 -0.003598 df Au 28.792541 26.970170 13.408955 -0.007882 -0.008607 -0.000936 df Au 26.109672 24.824971 19.690371 -0.009091 -0.006321 -0.011792 df S 28.890134 27.066786 17.618623 -0.017485 -0.013355 -0.002770 df Au 10.249961 22.276313 6.800674 0.012000 -0.002869 0.011447 df S 6.888259 23.476721 8.878420 0.019845 -0.008150 0.003316 df Au 7.018187 23.395672 13.085408 0.009526 -0.003610 0.000821 df Au 9.993724 22.243769 19.466752 0.024102 -0.011551 -0.006695 df S 6.723522 23.472904 17.281264 0.022272 -0.009574 -0.000676 df Au 18.933042 18.860729 13.209817 0.000905 -0.000515 -0.004514 df C 5.529909 16.145430 6.785029 0.001807 -0.006397 0.005130 df C 13.499630 6.324733 6.855600 0.012290 0.012513 0.010953 df C 5.397646 16.036219 19.400397 0.014741 0.010387 -0.012407 df C 13.344700 6.274721 19.420918 0.012791 0.011576 -0.012240 df C 3.795639 24.513665 18.642433 0.009341 -0.003279 0.006507 df C 4.006365 24.524048 7.429729 0.009335 -0.003046 -0.005617 df C 14.704651 20.598118 2.300836 0.011563 -0.003551 0.020852 df C 14.464480 20.582329 24.118481 -0.012342 0.002683 -0.006615 df C 10.672007 29.911673 19.484849 0.003690 -0.016672 -0.013157 df C 23.117673 31.932304 19.607693 0.001982 -0.017916 -0.012789 df C 23.230600 31.945295 6.983475 0.001763 -0.017335 0.012572 df C 10.790570 29.939204 6.898323 0.003437 -0.017243 0.012636 df C 22.542800 22.004776 2.328679 0.046186 0.011716 -0.001270 df C 31.358753 29.054016 7.785498 -0.006848 -0.006794 -0.005879 df C 31.246062 29.034488 19.060153 -0.007554 -0.006540 0.005490 df C 22.365182 21.776307 24.122824 -0.010370 -0.007489 -0.020364 df C 32.486779 20.448084 19.690557 -0.016019 0.004503 -0.012294 df C 27.961887 8.604078 19.584085 0.004535 0.004795 -0.005000 df C 28.089104 8.664046 6.993618 0.004859 0.004672 0.005455 df C 32.572532 20.512390 7.065467 -0.016810 0.004658 0.011352 df C 19.799423 14.344048 2.348011 -0.005245 0.011474 0.021276 df C 21.479261 3.117492 7.509431 -0.000233 0.005056 0.015668 df C 21.403928 3.009873 18.835809 -0.001122 0.005300 -0.015010 df C 19.633098 14.259631 24.152965 0.002374 -0.011174 -0.006563 df H 4.732066 14.685987 5.548040 0.000785 -0.000606 0.000045 df H 6.134876 17.810472 5.710062 0.000832 -0.000003 0.002000 df H 4.171373 16.702095 8.248254 0.003865 -0.002219 0.004320 df H 11.700586 5.345911 7.194134 0.000253 0.005537 0.009376 df H 14.979431 5.011475 7.466510 -0.006593 -0.008079 -0.004552 df H 13.689452 6.800289 4.850920 -0.002526 0.000931 0.000659 df H 5.864600 16.061266 21.416196 0.001035 -0.001818 -0.001188 df H 4.063296 14.503052 18.977464 0.005543 -0.000322 -0.009488 df H 4.437163 17.783962 18.845873 -0.010199 -0.005501 0.005507 df H 14.874873 4.994224 18.868698 -0.006965 -0.008614 0.004813 df H 11.579427 5.284834 18.960120 0.000734 0.005625 -0.009102 df H 13.427435 6.718584 21.440398 -0.001819 0.002164 -0.001271 df H 3.864216 24.464777 20.710956 -0.002479 0.000854 0.000800 df H 2.306422 23.266533 17.922187 0.003019 -0.000455 -0.003649 df H 3.456718 26.439057 17.955976 0.002642 -0.001295 -0.003656 df H 2.503219 23.260002 8.088802 0.002851 -0.000664 0.003854 df H 4.142997 24.493336 5.363832 -0.002283 0.000925 -0.000797 df H 3.635852 26.442922 8.118256 0.002364 -0.001170 0.003500 df H 13.329627 19.266561 1.512706 -0.001811 0.000028 0.007464 df H 16.617055 19.952655 1.865111 -0.003237 0.001350 -0.009729 df H 14.443272 22.488900 1.500218 -0.000697 0.001118 0.007712 df H 16.164495 21.750159 24.233422 -0.001767 -0.001287 -0.008057 df H 14.950589 18.587000 24.333824 -0.001590 0.001383 -0.008453 df H 13.042722 21.155817 25.504085 0.002132 -0.001394 0.001780 df H 10.995191 29.606882 21.505844 0.002462 0.000286 -0.001172 df H 8.801900 29.221458 18.926534 -0.004389 0.010647 0.005429 df H 10.691524 31.937011 19.033690 0.004761 -0.003700 -0.009224 df H 22.449660 33.858059 19.214647 -0.003322 -0.004366 -0.009455 df H 25.114497 31.904685 19.061691 0.000488 0.011119 0.005550 df H 22.897670 31.485222 21.616061 -0.002006 0.000332 -0.000948 df H 22.549566 33.861482 7.398819 -0.003534 -0.004565 0.009545 df H 23.047372 31.523956 4.966125 -0.002243 -0.000311 0.001049 df H 25.217206 31.912911 7.564809 0.000539 0.011251 -0.005426 df H 8.907793 29.277943 7.449946 -0.004076 0.010407 -0.005274 df H 11.131101 29.607167 4.884518 0.002113 0.000994 0.001034 df H 10.825592 31.972486 7.312698 0.004886 -0.003586 0.009244 df H 23.110182 20.412875 1.138772 -0.006113 0.002736 -0.003714 df H 21.624616 23.397844 1.100806 -0.018318 -0.022314 -0.005610 df H 20.915397 21.502373 3.511698 0.019255 0.016289 0.023628 df H 31.263127 28.975293 5.718642 0.001891 0.001682 -0.000741 df H 33.193043 28.374802 8.469571 -0.002391 -0.001209 0.003416 df H 31.056397 30.985150 8.471973 -0.001991 -0.002316 0.003951 df H 30.949371 30.961535 18.360452 -0.001584 -0.002372 -0.003660 df H 33.091851 28.359940 18.403516 -0.002488 -0.001174 -0.003745 df H 31.124482 28.968204 21.126038 0.001711 0.001601 0.000841 df H 20.798493 20.487055 24.509915 0.002264 0.001904 0.008864 df H 21.959989 23.633049 24.944113 0.001500 0.001576 -0.007768 df H 24.117673 21.012563 24.918460 0.001881 0.001681 -0.007518 df H 32.849343 22.408850 19.133251 0.010844 -0.001925 0.005113 df H 34.233060 19.404324 19.282282 -0.005449 -0.002304 -0.009220 df H 32.021442 20.328868 21.703293 -0.000434 -0.002160 -0.001045 df H 28.140435 7.143583 18.124413 0.000025 0.004279 -0.004354 df H 26.219781 8.319488 20.669735 -0.000155 0.000990 -0.001916 df H 29.629295 8.633035 20.815624 0.000128 0.000822 -0.000011 df H 28.236101 7.198830 8.452213 -0.000177 0.004223 0.004300 df H 29.784195 8.701719 5.801339 0.000114 0.000881 0.000064 df H 26.371503 8.380963 5.869639 -0.000414 0.001289 0.002157 df H 32.957253 22.457061 7.664023 0.010656 -0.001686 -0.005077 df H 32.081955 20.440438 5.056374 0.000716 -0.002004 0.000544 df H 34.321750 19.452229 7.421069 -0.005479 -0.002628 0.009416 df H 21.639257 13.757757 1.600433 0.000743 -0.001357 0.007416 df H 19.515004 16.347918 1.938915 0.000719 -0.003429 -0.009816 df H 18.271904 13.245614 1.485238 -0.000815 -0.001758 0.007559 df H 19.849925 2.808447 6.267444 0.001037 0.004016 -0.000662 df H 21.692514 1.528397 8.820100 0.000464 -0.003606 -0.003476 df H 23.160325 3.283229 6.308733 -0.002419 0.003202 -0.000717 df H 23.094225 3.161565 20.024851 -0.002408 0.003343 0.000603 df H 21.606560 1.434807 17.506715 0.000627 -0.003342 0.003164 df H 19.780939 2.695481 20.085044 0.000954 0.003956 0.000796 df H 21.094814 15.713410 24.286553 -0.001005 -0.001539 -0.007831 df H 19.895870 12.775574 25.566960 -0.000886 0.002218 0.001572 df H 17.756111 15.108071 24.300747 0.001331 -0.002023 -0.008464 df binding energy -19.8656845Ha -540.57301eV -12466.154kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.4665459Ha Electrostatic = -4.4357467Ha Exchange-correlation = 8.1142437Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3835578Ha ===================== Total DFT-D energy = -18978.0480945Ha Total Energy Binding E Time Iter Ef -18978.048095Ha -19.8656845Ha 1.4m 16 Df binding energy extrapolated to T=0K -19.8656843 Ha -540.57301 eV Evaluating last optimization step: Predicted energy change = -0.192283 Ha Actual energy change = -0.245997 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.559186 10.490858 9.420455 2 S 7.117590 11.015953 11.079586 3 Au 8.673976 10.536451 4.601896 4 S 7.352091 11.068165 2.922831 5 Au 9.520800 12.965625 7.007847 6 Au 11.666318 14.050432 8.393492 7 Au 7.147950 13.311305 5.621320 8 Au 7.673691 8.093389 6.977222 9 Au 5.634067 9.411401 8.319921 10 Au 8.589938 5.854266 5.613334 11 Au 12.328751 11.896381 7.040128 12 Au 14.293470 10.826681 8.429827 13 Au 11.680863 14.045886 5.659318 14 Au 14.334867 10.841584 5.707425 15 Au 7.187303 11.052134 6.974448 16 S 4.231128 7.949847 9.258730 17 S 16.126850 9.896172 4.763619 18 Au 12.832618 8.920258 7.036900 19 Au 11.118444 10.902182 9.399131 20 S 12.193625 11.851594 11.065810 21 Au 11.280225 10.958737 4.582764 22 S 12.799039 11.631670 2.790312 23 Au 12.702403 6.502886 8.387597 24 S 11.133279 15.974829 4.686293 25 S 11.094900 15.988651 9.341623 26 Au 10.501367 7.027231 7.002636 27 S 14.735815 6.060814 9.386937 28 Au 12.725013 6.520029 5.642767 29 S 14.775886 6.089218 4.678902 30 S 16.059709 9.878571 9.406656 31 Au 8.555746 5.849277 8.342878 32 S 6.838087 4.786531 9.282188 33 S 6.878075 4.781700 4.661697 34 S 7.087505 15.326569 4.665048 35 Au 10.218095 8.473048 9.437908 36 S 10.472421 6.970964 11.107738 37 Au 10.294174 8.530934 4.610683 38 S 10.474084 7.107038 2.940733 39 Au 7.125360 13.303834 8.348548 40 Au 5.645410 9.389044 5.586912 41 S 4.264542 7.848338 4.567136 42 S 7.044872 15.303404 9.330459 43 Au 5.658649 6.473422 9.904850 44 Au 5.798943 6.514606 3.951553 45 Au 9.092289 15.488003 9.956477 46 Au 9.141857 15.482904 4.038231 47 Au 15.124565 8.045662 10.056848 48 Au 15.185697 8.081638 4.053274 49 Au 10.831750 5.081481 3.625500 50 S 11.128256 3.223264 4.790267 51 Au 11.080318 3.364072 6.981424 52 Au 10.778362 5.006580 10.352491 53 S 11.084350 3.171713 9.165275 54 Au 13.852752 13.190507 3.758309 55 S 15.335697 14.340568 4.872440 56 Au 15.236356 14.271999 7.095714 57 Au 13.816644 13.136809 10.419696 58 S 15.288000 14.323126 9.323374 59 Au 5.424046 11.788117 3.598762 60 S 3.645110 12.423346 4.698258 61 Au 3.713865 12.380457 6.924500 62 Au 5.288451 11.770896 10.301361 63 S 3.557934 12.421326 9.144851 64 Au 10.018934 9.980668 6.990334 65 C 2.926302 8.543794 3.590483 66 C 7.143697 3.346905 3.627827 67 C 2.856311 8.486002 10.266248 68 C 7.061711 3.320440 10.277107 69 C 2.008566 12.972073 9.865151 70 C 2.120077 12.977567 3.931643 71 C 7.781366 10.900055 1.217550 72 C 7.654273 10.891699 12.762951 73 C 5.647383 15.828576 10.310938 74 C 12.233346 16.897848 10.375944 75 C 12.293104 16.904722 3.695496 76 C 5.710124 15.843145 3.650435 77 C 11.929136 11.644426 1.232284 78 C 16.594338 15.374723 4.119908 79 C 16.534704 15.364389 10.086198 80 C 11.835144 11.523525 12.765249 81 C 17.191263 10.820660 10.419794 82 C 14.796793 4.553082 10.363451 83 C 14.864114 4.584816 3.700863 84 C 17.236642 10.854689 3.738884 85 C 10.477403 7.590544 1.242514 86 C 11.366336 1.649706 3.973820 87 C 11.326471 1.592756 9.967481 88 C 10.389388 7.545872 12.781199 89 H 2.504101 7.771490 2.935896 90 H 3.246437 9.424896 3.021635 91 H 2.207395 8.838368 4.364788 92 H 6.191683 2.828934 3.806972 93 H 7.926773 2.651958 3.951107 94 H 7.244146 3.598558 2.566997 95 H 3.103413 8.499256 11.332963 96 H 2.150203 7.674685 10.042441 97 H 2.348046 9.410868 9.972807 98 H 7.871444 2.642829 9.984885 99 H 6.127569 2.796614 10.033263 100 H 7.105493 3.555322 11.345770 101 H 2.044855 12.946202 10.959766 102 H 1.220506 12.312119 9.484013 103 H 1.829217 13.990946 9.501894 104 H 1.324647 12.308663 4.280409 105 H 2.192379 12.961315 2.838418 106 H 1.924010 13.992992 4.295996 107 H 7.053735 10.195425 0.800490 108 H 8.793367 10.558490 0.986974 109 H 7.643050 11.900613 0.793881 110 H 8.553882 11.509689 12.823775 111 H 7.911511 9.835817 12.876905 112 H 6.901911 11.195176 13.496181 113 H 5.818405 15.667287 11.380403 114 H 4.657765 15.463330 10.015490 115 H 5.657711 16.900338 10.072195 116 H 11.879848 17.916913 10.167953 117 H 13.290020 16.883232 10.087012 118 H 12.116925 16.661262 11.438727 119 H 11.932717 17.918725 3.915286 120 H 12.196144 16.681759 2.627960 121 H 13.344371 16.887585 4.003124 122 H 4.713801 15.493220 3.942342 123 H 5.890325 15.667438 2.584775 124 H 5.728657 16.919111 3.869713 125 H 12.229382 10.802028 0.602612 126 H 11.443254 12.381606 0.582522 127 H 11.067951 11.378566 1.858310 128 H 16.543734 15.333065 3.026175 129 H 17.565002 15.015298 4.481904 130 H 16.434337 16.396635 4.483175 131 H 16.377702 16.384139 9.715933 132 H 17.511454 15.007434 9.738721 133 H 16.470366 15.329313 11.179418 134 H 11.006089 10.841283 12.970088 135 H 11.620726 12.506071 13.199856 136 H 12.762523 11.119369 13.186281 137 H 17.383124 11.858253 10.124880 138 H 18.115355 10.268326 10.203744 139 H 16.945018 10.757574 11.484888 140 H 14.891277 3.780221 9.591027 141 H 13.874911 4.402484 10.937953 142 H 15.679148 4.568405 11.015154 143 H 14.941901 3.809457 4.472719 144 H 15.761117 4.604751 3.069936 145 H 13.955198 4.435015 3.106079 146 H 17.440227 11.883765 4.055626 147 H 16.977039 10.816614 2.675718 148 H 18.162288 10.293677 3.927060 149 H 11.451002 7.280291 0.846913 150 H 10.326896 8.650946 1.026030 151 H 9.669075 7.009277 0.785954 152 H 10.504128 1.486166 3.316588 153 H 11.479184 0.808793 4.667396 154 H 12.255916 1.737410 3.338438 155 H 12.220937 1.673028 10.596695 156 H 11.433699 0.759267 9.264155 157 H 10.467622 1.426387 10.628547 158 H 11.162895 8.315178 12.851890 159 H 10.528441 6.760542 13.529453 160 H 9.396129 7.994847 12.859402 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.141711 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.073396 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18978.0480945 -0.2459970 0.180490 0.335643 Step 3 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.245997E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.180490E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.335643E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.22 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion 0.29 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 4 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 5 Torsion 0.70 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 -18977.836169Ha -19.6537585Ha 1.47E-02 1.4m 1 Ef -18977.842627Ha -19.6602166Ha 1.15E-02 1.4m 2 Ef -18977.850216Ha -19.6678060Ha 3.82E-03 1.5m 3 Ef -18977.849686Ha -19.6672759Ha 9.28E-04 1.5m 4 Ef -18977.849462Ha -19.6670521Ha 4.39E-04 1.5m 5 Ef -18977.849417Ha -19.6670067Ha 1.98E-04 1.5m 6 Ef -18977.849416Ha -19.6670055Ha 1.02E-04 1.5m 7 Ef -18977.849421Ha -19.6670111Ha 5.14E-05 1.6m 8 Ef -18977.849424Ha -19.6670142Ha 2.20E-05 1.6m 9 Ef -18977.849426Ha -19.6670156Ha 1.43E-05 1.6m 10 Ef -18977.849427Ha -19.6670168Ha 8.49E-06 1.6m 11 Ef -18977.849429Ha -19.6670186Ha 4.23E-06 1.6m 12 Ef -18977.849430Ha -19.6670197Ha 2.15E-06 1.7m 13 Ef -18977.849430Ha -19.6670203Ha 1.08E-06 1.7m 14 Ef -18977.849431Ha -19.6670206Ha 4.55E-07 1.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14269Ha -3.883eV Energy of Lowest Unoccupied Molecular Orbital: -0.11597Ha -3.156eV 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 16.156336 19.814689 17.817603 0.018197 -0.006130 0.011813 df S 13.393572 20.832401 20.968886 -0.016524 0.013829 -0.014300 df Au 16.397115 19.914527 8.688701 0.009343 -0.008968 -0.016884 df S 13.842124 20.953969 5.484238 -0.015857 0.003531 0.014403 df Au 17.989064 24.528643 13.240677 -0.002265 0.013207 -0.000350 df Au 22.082486 26.578384 15.862812 -0.005712 0.007641 -0.005913 df Au 13.468496 25.167396 10.616471 0.003427 0.010068 0.004889 df Au 14.481731 15.273028 13.192345 -0.009983 -0.008512 0.000370 df Au 10.608685 17.798619 15.735694 -0.004167 -0.009002 -0.004515 df Au 16.247496 11.018601 10.606593 -0.011436 -0.002981 0.004917 df Au 23.300306 22.479094 13.301982 0.012483 0.008920 0.001291 df Au 27.044960 20.481079 15.940304 0.009145 -0.008474 -0.006510 df Au 22.108063 26.567205 10.680392 -0.006975 0.011802 0.007560 df Au 27.121508 20.506700 10.779766 0.005635 -0.006639 0.005032 df Au 13.584372 20.884146 13.182708 -0.013242 0.006210 0.001194 df S 7.910291 15.035953 17.561511 0.037203 -0.018691 0.013143 df S 30.542111 18.735856 8.933568 -0.028493 -0.027766 -0.012905 df Au 24.283789 16.836700 13.302866 0.011112 -0.003985 -0.000098 df Au 21.034272 20.598712 17.770941 -0.012483 -0.008805 0.019081 df S 23.110578 22.438872 20.958756 0.013301 0.007234 -0.016845 df Au 21.358449 20.697753 8.638493 -0.023730 -0.021108 0.002681 df S 24.210112 21.975468 5.240023 -0.002382 0.036530 0.013987 df Au 24.015192 12.236797 15.862780 0.001015 0.002718 -0.006784 df S 21.093041 30.256869 8.798388 -0.033597 -0.023822 -0.015305 df S 21.024689 30.281969 17.702823 -0.034469 -0.023076 0.014905 df Au 19.852313 13.272323 13.240496 -0.001078 -0.012398 -0.000982 df S 27.850806 11.354768 17.803050 -0.000670 0.043744 0.016726 df Au 24.057416 12.270249 10.664080 0.001273 0.002284 0.006983 df S 27.923954 11.411076 8.783953 -0.000481 0.044352 -0.017115 df S 30.422082 18.702130 17.842787 -0.030073 -0.027761 0.013835 df Au 16.179289 11.007553 15.779018 -0.012324 -0.003566 -0.005510 df S 12.917127 8.955922 17.599233 -0.009860 0.040415 0.014964 df S 13.004218 8.952527 8.750065 -0.007987 0.039317 -0.013754 df S 13.320338 29.007824 8.760161 0.039322 -0.010878 -0.013813 df Au 19.317461 15.970078 17.858505 -0.001229 0.019465 0.011177 df S 19.809667 13.098848 21.039095 0.003082 -0.020377 -0.013264 df Au 19.474838 16.082843 8.701366 -0.006838 0.014465 -0.016614 df S 19.820355 13.333145 5.508766 0.008138 -0.013722 0.015183 df Au 13.428347 25.155905 15.785111 0.003675 0.011671 -0.004886 df Au 10.633060 17.758508 10.557589 0.000967 -0.002490 0.007245 df S 7.990491 14.876496 8.573635 0.039564 -0.022935 -0.016168 df S 13.244990 28.966143 17.690188 0.039970 -0.010504 0.014755 df Au 10.654036 12.198431 18.793684 0.002359 0.001085 -0.024023 df Au 10.940485 12.290986 7.398491 -0.007753 0.005497 0.027923 df Au 17.180935 29.318326 18.887642 -0.000643 -0.002705 -0.025211 df Au 17.266064 29.309481 7.558045 0.000745 -0.002485 0.025056 df Au 28.615189 15.180476 19.079635 -0.000281 -0.005927 -0.027478 df Au 28.722860 15.251561 7.587595 -0.000829 -0.008236 0.027371 df Au 20.500154 9.433027 6.809773 -0.003440 0.012297 0.003852 df S 21.065228 5.850819 8.992232 -0.002311 0.009419 0.006841 df Au 20.990423 6.021531 13.196032 -0.001571 0.009465 0.001155 df Au 20.399202 9.290908 19.617938 -0.004062 0.022525 -0.002210 df S 20.984049 5.749950 17.389581 -0.000711 0.011000 -0.006085 df Au 26.283599 24.986551 7.077951 -0.006371 -0.019661 0.004044 df S 29.139588 27.236097 9.170606 -0.011108 -0.009574 -0.002570 df Au 29.030416 27.169463 13.417818 -0.005860 -0.006800 -0.000460 df Au 26.230436 24.921888 19.734716 -0.005833 -0.003871 -0.007415 df S 29.068380 27.220619 17.669764 -0.011423 -0.008743 -0.002529 df Au 10.126490 22.343477 6.755683 0.007607 -0.001307 0.007590 df S 6.686177 23.575030 8.816247 0.013450 -0.005702 0.002670 df Au 6.731028 23.520938 13.066518 0.007766 -0.002832 0.000625 df Au 9.850598 22.302858 19.498040 0.015339 -0.007864 -0.005223 df S 6.508984 23.566696 17.309619 0.014563 -0.006545 -0.000889 df Au 18.948638 18.844830 13.207177 0.001141 -0.000777 -0.004689 df C 5.489376 16.229962 6.680248 -0.000733 -0.005422 0.004825 df C 13.564320 6.246819 6.762767 0.010132 0.009091 0.008844 df C 5.327515 16.096760 19.502407 0.011116 0.008887 -0.010121 df C 13.387059 6.185741 19.512651 0.010335 0.008379 -0.009762 df C 3.586683 24.609022 18.722013 0.006858 -0.002423 0.006252 df C 3.817837 24.621544 7.302502 0.007135 -0.002216 -0.005173 df C 14.645395 20.638342 2.226277 0.010300 -0.003338 0.015333 df C 14.409641 20.618016 24.184871 -0.009980 0.001742 -0.003555 df C 10.583672 29.915832 19.580168 0.002112 -0.013340 -0.010597 df C 23.208451 31.967122 19.691070 0.002435 -0.013598 -0.010200 df C 23.315648 31.984517 6.891778 0.002175 -0.013291 0.010206 df C 10.694533 29.938441 6.809566 0.002011 -0.014037 0.010332 df C 22.504058 22.075031 2.289094 0.045296 0.008429 -0.007445 df C 31.492105 29.197243 7.677449 -0.005195 -0.005248 -0.005484 df C 31.413008 29.191151 19.164649 -0.005844 -0.004881 0.005217 df C 22.440433 21.820879 24.205883 -0.009591 -0.006872 -0.015016 df C 32.529220 20.524919 19.794495 -0.012315 0.004666 -0.010016 df C 27.918842 8.508865 19.693585 0.004970 0.001935 -0.004767 df C 28.044621 8.571930 6.887709 0.005155 0.001863 0.005099 df C 32.598886 20.594251 6.958368 -0.013404 0.004818 0.009710 df C 19.843302 14.238729 2.263925 -0.004851 0.010134 0.015698 df C 21.507677 2.886678 7.390579 -0.000006 0.002653 0.013276 df C 21.439838 2.775075 18.963900 -0.000870 0.002811 -0.012830 df C 19.662837 14.180967 24.237431 0.001964 -0.009104 -0.003266 df H 4.700740 14.780241 5.426288 0.000345 -0.000282 0.000023 df H 6.129624 17.888579 5.613743 0.000343 0.000437 0.001631 df H 4.094454 16.807448 8.100421 0.002552 -0.001626 0.003069 df H 11.787746 5.202527 7.022387 0.000056 0.003300 0.006651 df H 15.074806 4.993419 7.425677 -0.005339 -0.007363 -0.003024 df H 13.800414 6.741484 4.766816 -0.003120 0.000299 0.000255 df H 5.816430 16.154672 21.513511 0.000206 -0.002319 -0.000419 df H 3.932373 14.598484 19.149155 0.003141 -0.000549 -0.007097 df H 4.440025 17.868129 18.896724 -0.009111 -0.003994 0.003912 df H 14.952873 4.970869 18.908943 -0.005384 -0.007890 0.003288 df H 11.641882 5.130848 19.118491 0.000349 0.003495 -0.006894 df H 13.507745 6.636496 21.529589 -0.002556 0.001282 -0.000568 df H 3.708830 24.538579 20.786640 -0.001972 0.000755 0.000324 df H 2.071485 23.374108 18.033625 0.001890 -0.000008 -0.003209 df H 3.227337 26.543270 18.070265 0.001434 -0.001014 -0.003164 df H 2.287559 23.369181 7.921803 0.001754 -0.000184 0.003077 df H 4.017152 24.569312 5.242648 -0.002094 0.000837 -0.000509 df H 3.423851 26.548982 7.954131 0.001262 -0.000923 0.003044 df H 13.288616 19.305527 1.404510 -0.001865 0.000204 0.004831 df H 16.570802 19.984411 1.856773 -0.002117 0.001165 -0.007973 df H 14.403823 22.519496 1.392001 -0.000850 0.001024 0.005096 df H 16.110099 21.787261 24.333458 -0.000481 -0.001291 -0.005773 df H 14.896717 18.626537 24.458331 -0.000470 0.000687 -0.005944 df H 12.961265 21.212485 25.535007 0.001773 -0.001274 0.001772 df H 10.897364 29.573273 21.597693 0.002144 0.001349 -0.000544 df H 8.754264 29.160001 18.969689 -0.004347 0.008913 0.003908 df H 10.533871 31.956480 19.197344 0.002753 -0.001866 -0.007014 df H 22.597939 33.925874 19.367381 -0.002209 -0.002637 -0.007030 df H 25.189582 31.869677 19.093584 0.001031 0.009444 0.003909 df H 23.006797 31.484687 21.694196 -0.002062 0.001216 -0.000415 df H 22.694586 33.934953 7.242487 -0.002321 -0.002685 0.007056 df H 23.150225 31.533430 4.878447 -0.002248 0.000719 0.000560 df H 25.286348 31.880201 7.521589 0.001125 0.009617 -0.003875 df H 8.851214 29.211780 7.414172 -0.004166 0.008870 -0.003870 df H 11.026259 29.566460 4.800247 0.001888 0.001910 0.000439 df H 10.658902 31.986640 7.153425 0.002863 -0.001730 0.006879 df H 23.068849 20.529676 1.035377 -0.006920 0.000299 -0.002353 df H 21.680099 23.616180 1.169031 -0.019413 -0.016149 -0.005261 df H 20.796565 21.522819 3.340078 0.010766 0.011829 0.018430 df H 31.343872 29.071579 5.616607 0.001566 0.001396 -0.000409 df H 33.351627 28.547876 8.323082 -0.001546 -0.000390 0.002915 df H 31.200540 31.145167 8.321804 -0.000907 -0.001676 0.003368 df H 31.130849 31.132834 18.498062 -0.000620 -0.001662 -0.003155 df H 33.278583 28.536116 18.542627 -0.001608 -0.000401 -0.003180 df H 31.247100 29.088400 21.225335 0.001510 0.001322 0.000492 df H 20.866371 20.520439 24.529114 0.001528 0.001249 0.007371 df H 22.016406 23.660259 25.061822 0.001575 0.001643 -0.005009 df H 24.175962 21.048464 25.035506 0.001946 0.001648 -0.004835 df H 32.819454 22.484138 19.185876 0.009401 -0.000917 0.003815 df H 34.322962 19.532777 19.460255 -0.002860 -0.001829 -0.007096 df H 32.029467 20.433435 21.801582 0.000519 -0.002436 -0.000430 df H 28.095923 7.009106 18.274515 0.000078 0.002992 -0.002987 df H 26.165501 8.256234 20.771453 -0.000382 0.000349 -0.001500 df H 29.574448 8.539886 20.940690 0.000065 0.000354 0.000003 df H 28.196030 7.067678 8.305158 -0.000043 0.002929 0.002959 df H 29.726562 8.614471 5.677128 0.000042 0.000385 0.000073 df H 26.314897 8.317420 5.773113 -0.000497 0.000526 0.001638 df H 32.912476 22.536493 7.608469 0.009384 -0.000809 -0.003775 df H 32.062303 20.549045 4.959433 0.001425 -0.002288 -0.000030 df H 34.397804 19.590460 7.231105 -0.002718 -0.002033 0.006762 df H 21.678880 13.666112 1.490413 0.000677 -0.001463 0.004888 df H 19.561832 16.257061 1.919923 0.000569 -0.002310 -0.008110 df H 18.317869 13.165672 1.362025 -0.000593 -0.001802 0.004864 df H 19.875873 2.577888 6.149932 0.000966 0.003074 -0.001195 df H 21.718165 1.301509 8.705268 0.000331 -0.002820 -0.002960 df H 23.191335 3.048841 6.190596 -0.001933 0.002412 -0.001283 df H 23.133349 2.924448 20.151236 -0.001897 0.002495 0.001204 df H 21.639752 1.202872 17.632033 0.000504 -0.002647 0.002740 df H 19.815564 2.460107 20.213082 0.000881 0.003012 0.001313 df H 21.125866 15.633348 24.410176 -0.000877 -0.000214 -0.005564 df H 19.935844 12.665359 25.616988 -0.000800 0.001971 0.001507 df H 17.788599 15.032986 24.439309 0.000704 -0.000638 -0.006139 df binding energy -20.0468681Ha -545.50327eV -12579.851kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.8206130Ha Electrostatic = -6.0499218Ha Exchange-correlation = 7.8975919Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3798475Ha ===================== Total DFT-D energy = -18978.2292781Ha Total Energy Binding E Time Iter Ef -18978.229278Ha -20.0468681Ha 1.8m 16 Df binding energy extrapolated to T=0K -20.0468680 Ha -545.50327 eV Evaluating last optimization step: Predicted energy change = -0.141711 Ha Actual energy change = -0.181184 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.549565 10.485482 9.428670 2 S 7.087573 11.024032 11.096257 3 Au 8.676980 10.538314 4.597863 4 S 7.324936 11.088363 2.902134 5 Au 9.519403 12.979999 7.006665 6 Au 11.685548 14.064675 8.394239 7 Au 7.127221 13.318013 5.617994 8 Au 7.663402 8.082138 6.981088 9 Au 5.613874 9.418623 8.326971 10 Au 8.597805 5.830792 5.612767 11 Au 12.329991 11.895424 7.039106 12 Au 14.311576 10.838120 8.435246 13 Au 11.699083 14.058760 5.651820 14 Au 14.352084 10.851678 5.704407 15 Au 7.188540 11.051414 6.975989 16 S 4.185946 7.956683 9.293151 17 S 16.162189 9.914588 4.727441 18 Au 12.850428 8.909598 7.039574 19 Au 11.130857 10.900369 9.403977 20 S 12.229591 11.874140 11.090896 21 Au 11.302405 10.952779 4.571293 22 S 12.811440 11.628917 2.772901 23 Au 12.708292 6.475434 8.394222 24 S 11.161957 16.011246 4.655906 25 S 11.125786 16.024528 9.367930 26 Au 10.505392 7.023411 7.006569 27 S 14.738012 6.008685 9.420968 28 Au 12.730637 6.493136 5.643188 29 S 14.776720 6.038481 4.648268 30 S 16.098673 9.896741 9.441996 31 Au 8.561711 5.824946 8.349897 32 S 6.835449 4.739270 9.313113 33 S 6.881536 4.737473 4.630335 34 S 7.048819 15.350279 4.635678 35 Au 10.222360 8.451002 9.450314 36 S 10.482825 6.931612 11.133410 37 Au 10.305641 8.510674 4.604564 38 S 10.488480 7.055596 2.915113 39 Au 7.105975 13.311932 8.353121 40 Au 5.626773 9.397398 5.586835 41 S 4.228386 7.872303 4.536972 42 S 7.008947 15.328223 9.361244 43 Au 5.637873 6.455131 9.945189 44 Au 5.789455 6.504110 3.915113 45 Au 9.091760 15.514590 9.994910 46 Au 9.136807 15.509909 3.999545 47 Au 15.142506 8.033162 10.096508 48 Au 15.199483 8.070779 4.015182 49 Au 10.848215 4.991743 3.603577 50 S 11.147239 3.096120 4.758484 51 Au 11.107654 3.186457 6.983039 52 Au 10.794793 4.916537 10.381366 53 S 11.104280 3.042742 9.202170 54 Au 13.908682 13.222313 3.745490 55 S 15.420006 14.412722 4.852876 56 Au 15.362234 14.377461 7.100403 57 Au 13.880549 13.188095 10.443162 58 S 15.382324 14.404531 9.350437 59 Au 5.358708 11.823659 3.574953 60 S 3.538173 12.475369 4.665357 61 Au 3.561907 12.446744 6.914504 62 Au 5.212712 11.802164 10.317918 63 S 3.444406 12.470959 9.159856 64 Au 10.027188 9.972255 6.988937 65 C 2.904853 8.588526 3.535035 66 C 7.177929 3.305674 3.578702 67 C 2.819199 8.518039 10.320229 68 C 7.084127 3.273353 10.325650 69 C 1.897991 13.022534 9.907263 70 C 2.020313 13.029160 3.864318 71 C 7.750009 10.921340 1.178095 72 C 7.625253 10.910584 12.798083 73 C 5.600638 15.830777 10.361379 74 C 12.281383 16.916272 10.420066 75 C 12.338110 16.925477 3.646972 76 C 5.659303 15.842740 3.603467 77 C 11.908635 11.681603 1.211336 78 C 16.664904 15.450516 4.062731 79 C 16.623048 15.447292 10.141495 80 C 11.874966 11.547112 12.809202 81 C 17.213722 10.861320 10.474796 82 C 14.774015 4.502697 10.421396 83 C 14.840574 4.536070 3.644819 84 C 17.250588 10.898009 3.682210 85 C 10.500623 7.534811 1.198018 86 C 11.381372 1.527564 3.910926 87 C 11.345474 1.468507 10.035264 88 C 10.405125 7.504244 12.825896 89 H 2.487525 7.821367 2.871468 90 H 3.243657 9.466229 2.970665 91 H 2.166692 8.894119 4.286558 92 H 6.237807 2.753059 3.716087 93 H 7.977244 2.642403 3.929499 94 H 7.302864 3.567440 2.522490 95 H 3.077922 8.548684 11.384460 96 H 2.080922 7.725185 10.133297 97 H 2.349560 9.455407 9.999716 98 H 7.912720 2.630470 10.006182 99 H 6.160619 2.715128 10.117070 100 H 7.147991 3.511882 11.392968 101 H 1.962628 12.985257 10.999816 102 H 1.096183 12.369045 9.542983 103 H 1.707833 14.046093 9.562373 104 H 1.210524 12.366438 4.192038 105 H 2.125785 13.001520 2.774290 106 H 1.811824 14.049116 4.209145 107 H 7.032032 10.216045 0.743235 108 H 8.768891 10.575295 0.982562 109 H 7.622175 11.916804 0.736615 110 H 8.525097 11.529322 12.876712 111 H 7.883003 9.856739 12.942791 112 H 6.858806 11.225163 13.512544 113 H 5.766637 15.649502 11.429007 114 H 4.632557 15.430808 10.038327 115 H 5.574285 16.910641 10.158797 116 H 11.958314 17.952799 10.248777 117 H 13.329753 16.864707 10.103890 118 H 12.174673 16.660979 11.480074 119 H 12.009458 17.957604 3.832559 120 H 12.250572 16.686773 2.581563 121 H 13.380959 16.870276 3.980254 122 H 4.683861 15.458208 3.923411 123 H 5.834845 15.645897 2.540181 124 H 5.640448 16.926601 3.785429 125 H 12.207509 10.863837 0.547898 126 H 11.472614 12.497144 0.618624 127 H 11.005068 11.389385 1.767493 128 H 16.586463 15.384017 2.972180 129 H 17.648921 15.106885 4.404385 130 H 16.510615 16.481312 4.403709 131 H 16.473736 16.474786 9.788753 132 H 17.610268 15.100663 9.812335 133 H 16.535253 15.392918 11.231963 134 H 11.042008 10.858948 12.980248 135 H 11.650580 12.520470 13.262145 136 H 12.793368 11.138367 13.248219 137 H 17.367307 11.898094 10.152729 138 H 18.162929 10.336301 10.297924 139 H 16.949264 10.812908 11.536900 140 H 14.867722 3.709059 9.670457 141 H 13.846187 4.369011 10.991780 142 H 15.650124 4.519113 11.081336 143 H 14.920696 3.740054 4.394901 144 H 15.730619 4.558582 3.004207 145 H 13.925244 4.401389 3.055000 146 H 17.416532 11.925798 4.026228 147 H 16.966640 10.874086 2.624419 148 H 18.202534 10.366825 3.826536 149 H 11.471969 7.231795 0.788692 150 H 10.351675 8.602866 1.015980 151 H 9.693399 6.966973 0.720752 152 H 10.517859 1.364160 3.254404 153 H 11.492758 0.688729 4.606629 154 H 12.272326 1.613377 3.275922 155 H 12.241641 1.547551 10.663575 156 H 11.451264 0.636532 9.330470 157 H 10.485945 1.301833 10.696302 158 H 11.179327 8.272811 12.917309 159 H 10.549594 6.702219 13.555926 160 H 9.413321 7.955114 12.932725 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.099310 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.054416 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18978.2292781 -0.1811836 0.131712 0.322815 Step 4 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.181184E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.131712E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.322815E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.22 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion 0.29 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 4 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 5 Torsion 0.70 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 -18977.966922Ha -19.7845124Ha 1.45E-02 1.9m 1 Ef -18977.975760Ha -19.7933497Ha 1.13E-02 1.9m 2 Ef -18977.983273Ha -19.8008630Ha 3.46E-03 1.9m 3 Ef -18977.982709Ha -19.8002993Ha 8.70E-04 1.9m 4 Ef -18977.982520Ha -19.8001099Ha 4.30E-04 1.9m 5 Ef -18977.982481Ha -19.8000709Ha 1.96E-04 2.0m 6 Ef -18977.982478Ha -19.8000683Ha 9.77E-05 2.0m 7 Ef -18977.982483Ha -19.8000732Ha 5.12E-05 2.0m 8 Ef -18977.982486Ha -19.8000761Ha 2.14E-05 2.0m 9 Ef -18977.982487Ha -19.8000774Ha 1.42E-05 2.0m 10 Ef -18977.982489Ha -19.8000788Ha 8.32E-06 2.1m 11 Ef -18977.982491Ha -19.8000806Ha 4.29E-06 2.1m 12 Ef -18977.982492Ha -19.8000817Ha 2.11E-06 2.1m 13 Ef -18977.982492Ha -19.8000823Ha 1.05E-06 2.1m 14 Ef -18977.982493Ha -19.8000825Ha 4.43E-07 2.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14528Ha -3.953eV Energy of Lowest Unoccupied Molecular Orbital: -0.11676Ha -3.177eV 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 16.138692 19.803365 17.827168 0.014529 -0.004986 0.009276 df S 13.338331 20.847695 20.994086 -0.009093 0.010639 -0.010745 df Au 16.402773 19.917709 8.684985 0.009035 -0.007731 -0.011278 df S 13.794458 20.991314 5.449190 -0.009711 0.001306 0.011044 df Au 17.987810 24.552794 13.236770 -0.002009 0.011878 -0.000299 df Au 22.117646 26.604444 15.864899 -0.003926 0.004012 -0.006379 df Au 13.432114 25.178395 10.606769 0.002694 0.005721 0.005505 df Au 14.463969 15.252728 13.198054 -0.008937 -0.007768 0.000238 df Au 10.573513 17.812939 15.749795 -0.001593 -0.005182 -0.005211 df Au 16.260845 10.974766 10.602256 -0.006949 -0.001130 0.005551 df Au 23.301022 22.475998 13.298412 0.010745 0.007387 0.001096 df Au 27.077656 20.500865 15.951652 0.005691 -0.005867 -0.006823 df Au 22.141474 26.591143 10.662608 -0.005162 0.007988 0.007856 df Au 27.153222 20.523826 10.770845 0.002384 -0.004181 0.005283 df Au 13.592348 20.880603 13.183971 -0.011795 0.005421 0.000965 df S 7.828552 15.055631 17.636108 0.028317 -0.013283 0.010061 df S 30.605166 18.770463 8.855836 -0.021966 -0.019830 -0.009208 df Au 24.315123 16.816692 13.306673 0.009914 -0.003849 -0.000185 df Au 21.060532 20.595236 17.779905 -0.011659 -0.008097 0.012577 df S 23.179585 22.478783 21.005759 0.008513 0.003648 -0.012547 df Au 21.402971 20.682791 8.622096 -0.019454 -0.017499 0.002312 df S 24.229296 21.966077 5.212171 -0.002480 0.027738 0.011898 df Au 24.023951 12.185781 15.876302 -0.000357 0.002338 -0.006306 df S 21.147672 30.324215 8.733619 -0.023863 -0.019112 -0.011609 df S 21.083411 30.346460 17.759471 -0.024988 -0.018798 0.011260 df Au 19.858368 13.266805 13.246746 -0.000954 -0.010148 -0.001044 df S 27.848580 11.255866 17.875267 -0.001483 0.032046 0.012298 df Au 24.066341 12.220166 10.661812 0.000006 0.001975 0.006483 df S 27.920419 11.314953 8.717562 -0.001492 0.032717 -0.012710 df S 30.490210 18.736759 17.918801 -0.023126 -0.019400 0.010266 df Au 16.189133 10.962364 15.792967 -0.007663 -0.001607 -0.006110 df S 12.914264 8.868511 17.665774 -0.006485 0.030872 0.011576 df S 13.011643 8.869289 8.683507 -0.005229 0.029549 -0.010052 df S 13.247306 29.048999 8.696531 0.029037 -0.009380 -0.010488 df Au 19.326244 15.926553 17.877340 -0.000753 0.015609 0.008028 df S 19.831438 13.023489 21.082321 0.001815 -0.012122 -0.009644 df Au 19.495473 16.040034 8.693518 -0.005479 0.013313 -0.010464 df S 19.844718 13.233452 5.465801 0.006708 -0.007681 0.011609 df Au 13.394514 25.169072 15.794513 0.002984 0.007106 -0.005528 df Au 10.600749 17.774598 10.553741 0.001527 -0.000944 0.006691 df S 7.924380 14.927898 8.506271 0.029251 -0.015863 -0.011679 df S 13.177752 29.006918 17.756765 0.029315 -0.009253 0.011426 df Au 10.617836 12.168343 18.870478 0.002940 0.001448 -0.016546 df Au 10.921142 12.270628 7.330965 -0.003151 0.004375 0.018794 df Au 17.180493 29.363588 18.961972 0.000048 -0.003222 -0.017425 df Au 17.256979 29.359152 7.483159 0.000601 -0.003273 0.017213 df Au 28.645243 15.156056 19.155088 -0.001985 -0.003141 -0.018876 df Au 28.747087 15.229377 7.513846 -0.002202 -0.004585 0.018865 df Au 20.526186 9.270672 6.780635 -0.002213 0.006627 0.001973 df S 21.095190 5.623299 8.942597 -0.001748 0.005911 0.003650 df Au 21.036794 5.698716 13.200892 -0.001013 0.007153 0.000698 df Au 20.429106 9.128334 19.666824 -0.002348 0.013612 -0.001549 df S 21.017131 5.521704 17.453046 -0.000131 0.006342 -0.003260 df Au 26.375005 25.037899 7.056780 -0.003886 -0.013480 0.003536 df S 29.274461 27.363002 9.134033 -0.006367 -0.005445 -0.001929 df Au 29.238629 27.351108 13.420132 -0.003536 -0.004825 -0.000149 df Au 26.342829 25.010043 19.769812 -0.002969 -0.001756 -0.004303 df S 29.229032 27.360470 17.709135 -0.007320 -0.005343 -0.001954 df Au 10.014604 22.406351 6.717904 0.004415 -0.000218 0.004559 df S 6.500806 23.667770 8.757310 0.008345 -0.003741 0.001988 df Au 6.466851 23.641858 13.044902 0.005281 -0.001804 0.000169 df Au 9.719608 22.361478 19.520128 0.009468 -0.005412 -0.003471 df S 6.314269 23.660522 17.329341 0.008815 -0.004260 -0.000719 df Au 18.965054 18.828009 13.207413 0.001265 -0.000986 -0.004594 df C 5.470339 16.325297 6.551464 -0.002972 -0.004353 0.004476 df C 13.638727 6.183800 6.654123 0.008569 0.005802 0.006948 df C 5.279856 16.175687 19.623934 0.007158 0.006947 -0.008025 df C 13.447372 6.113190 19.621437 0.008064 0.004968 -0.007894 df C 3.402611 24.706589 18.793798 0.004875 -0.001586 0.005343 df C 3.651042 24.708561 7.174344 0.004873 -0.001175 -0.004300 df C 14.583978 20.677157 2.159271 0.008582 -0.002762 0.010525 df C 14.346418 20.662750 24.243178 -0.007607 0.000706 -0.001448 df C 10.501827 29.894422 19.693151 0.000323 -0.009463 -0.008441 df C 23.299668 31.979109 19.790101 0.002497 -0.009645 -0.008377 df C 23.401377 32.005173 6.785348 0.002229 -0.009285 0.008375 df C 10.603264 29.915918 6.706253 0.000304 -0.010315 0.007968 df C 22.461921 22.164969 2.270567 0.041408 0.004209 -0.010545 df C 31.594713 29.333867 7.571967 -0.003552 -0.003611 -0.004696 df C 31.561316 29.330990 19.255975 -0.004194 -0.003107 0.004566 df C 22.523679 21.865447 24.285139 -0.008351 -0.005956 -0.010322 df C 32.544037 20.608327 19.916455 -0.008152 0.003880 -0.008602 df C 27.857899 8.426508 19.822837 0.005223 -0.000512 -0.004516 df C 27.982675 8.492770 6.761517 0.005349 -0.000568 0.004734 df C 32.603705 20.677678 6.834594 -0.008971 0.003921 0.007694 df C 19.888578 14.126293 2.189022 -0.004590 0.008365 0.010937 df C 21.529904 2.670212 7.285580 0.000184 0.000767 0.010606 df C 21.472150 2.557030 19.081140 -0.000662 0.000886 -0.010296 df C 19.700203 14.088949 24.315337 0.001648 -0.006839 -0.001192 df H 4.694669 14.884686 5.279297 0.000022 -0.000021 0.000009 df H 6.158951 17.971805 5.495103 -0.000017 0.000742 0.001318 df H 4.036686 16.930650 7.920589 0.001473 -0.001137 0.001985 df H 11.890388 5.074511 6.832842 -0.000491 0.001463 0.004808 df H 15.180577 4.995480 7.364444 -0.004368 -0.006206 -0.001971 df H 13.923245 6.711916 4.672132 -0.003364 -0.000061 -0.000140 df H 5.807793 16.269652 21.624405 -0.000382 -0.002709 0.000103 df H 3.821555 14.720941 19.350335 0.001361 -0.000580 -0.004854 df H 4.473827 17.968948 18.967524 -0.007299 -0.002583 0.002202 df H 15.048230 4.972207 18.965852 -0.004020 -0.006226 0.001989 df H 11.728603 4.988825 19.305673 -0.000101 0.001678 -0.004659 df H 13.615202 6.586264 21.630333 -0.003059 0.000550 -0.000111 df H 3.580443 24.614382 20.853382 -0.001577 0.000597 0.000104 df H 1.861718 23.483860 18.140461 0.000938 0.000354 -0.002539 df H 3.027431 26.649833 18.177881 0.000481 -0.000840 -0.002615 df H 2.096322 23.466276 7.752984 0.000971 0.000251 0.002334 df H 3.919491 24.630052 5.123374 -0.001510 0.000475 -0.000413 df H 3.234545 26.645410 7.783122 0.000397 -0.000798 0.002497 df H 13.244353 19.341887 1.311003 -0.001733 0.000506 0.002747 df H 16.519502 20.013634 1.856067 -0.001146 0.000868 -0.006037 df H 14.362595 22.548409 1.294235 -0.000993 0.000770 0.002906 df H 16.044117 21.835775 24.425050 0.000400 -0.001339 -0.003891 df H 14.830318 18.677135 24.578291 0.000391 0.000147 -0.003678 df H 12.866840 21.282017 25.548809 0.001210 -0.000886 0.001566 df H 10.814863 29.500693 21.702204 0.001846 0.002127 -0.000080 df H 8.720028 29.069768 19.030279 -0.003662 0.006779 0.002261 df H 10.378906 31.945617 19.387888 0.001419 -0.000642 -0.004775 df H 22.753911 33.969377 19.545729 -0.001151 -0.001128 -0.004638 df H 25.260479 31.806766 19.142124 0.001273 0.007727 0.002533 df H 23.111436 31.445576 21.782437 -0.002141 0.001835 -0.000031 df H 22.846420 33.987740 7.064982 -0.001305 -0.001302 0.004732 df H 23.249856 31.511201 4.780214 -0.002266 0.001512 0.000159 df H 25.350803 31.822332 7.464038 0.001415 0.007767 -0.002477 df H 8.807852 29.118619 7.366155 -0.003561 0.006891 -0.002139 df H 10.933083 29.492787 4.706047 0.001675 0.002634 0.000013 df H 10.493372 31.973484 6.973788 0.001546 -0.000636 0.004692 df H 23.036850 20.684295 0.944304 -0.007400 -0.001785 -0.000936 df H 21.777644 23.863560 1.289949 -0.018676 -0.009797 -0.004140 df H 20.678794 21.575391 3.171262 0.004977 0.008045 0.012817 df H 31.393195 29.161249 5.519200 0.001066 0.000891 -0.000235 df H 33.478550 28.714337 8.176742 -0.000951 0.000177 0.002396 df H 31.307302 31.296467 8.174373 0.000006 -0.001129 0.002723 df H 31.290197 31.286796 18.625398 0.000182 -0.001135 -0.002555 df H 33.444800 28.693750 18.668383 -0.000915 0.000173 -0.002610 df H 31.350829 29.189166 21.310028 0.001118 0.000795 0.000272 df H 20.944333 20.554916 24.544252 0.000943 0.000854 0.005534 df H 22.080335 23.687092 25.171673 0.001640 0.001426 -0.002769 df H 24.243061 21.083290 25.141961 0.001750 0.001692 -0.002610 df H 32.754407 22.561166 19.253464 0.007561 0.000003 0.002436 df H 34.384199 19.677253 19.668566 -0.001317 -0.000960 -0.004462 df H 31.992711 20.544733 21.911884 0.001210 -0.002627 0.000102 df H 28.031222 6.882723 18.451084 0.000115 0.001992 -0.001848 df H 26.091593 8.217290 20.890280 -0.000535 -0.000186 -0.001204 df H 29.499759 8.463748 21.087586 -0.000019 0.000042 0.000040 df H 28.135399 6.944610 8.130790 0.000067 0.001966 0.001858 df H 29.649413 8.543611 5.530312 -0.000010 0.000065 0.000058 df H 26.238369 8.279677 5.659340 -0.000625 -0.000085 0.001224 df H 32.839596 22.613337 7.537543 0.007604 -0.000098 -0.002311 df H 32.008016 20.656429 4.851604 0.001700 -0.002430 -0.000392 df H 34.447116 19.736319 7.020950 -0.001329 -0.001104 0.004770 df H 21.720897 13.567132 1.394958 0.000452 -0.001531 0.002805 df H 19.610734 16.156989 1.911575 0.000445 -0.001421 -0.006243 df H 18.364831 13.079290 1.252104 -0.000125 -0.001641 0.002611 df H 19.894811 2.360259 6.048562 0.000901 0.002254 -0.001520 df H 21.737705 1.091686 8.607932 0.000205 -0.002025 -0.002294 df H 23.216889 2.828209 6.088341 -0.001521 0.001741 -0.001613 df H 23.170416 2.703204 20.263499 -0.001470 0.001774 0.001568 df H 21.668309 0.990994 17.742084 0.000375 -0.001928 0.002145 df H 19.846660 2.239723 20.328976 0.000832 0.002196 0.001603 df H 21.166893 15.535165 24.527087 -0.000902 0.000633 -0.003676 df H 19.985353 12.535913 25.651765 -0.000686 0.001440 0.001386 df H 17.830225 14.940703 24.575544 0.000256 0.000337 -0.004014 df binding energy -20.1751319Ha -548.99351eV -12660.339kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.5595351Ha Electrostatic = -7.2581115Ha Exchange-correlation = 7.7116417Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3750494Ha ===================== Total DFT-D energy = -18978.3575420Ha Total Energy Binding E Time Iter Ef -18978.357542Ha -20.1751319Ha 2.2m 16 Df binding energy extrapolated to T=0K -20.1751319 Ha -548.99351 eV Evaluating last optimization step: Predicted energy change = -0.099310 Ha Actual energy change = -0.128264 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.540228 10.479490 9.433731 2 S 7.058341 11.032125 11.109592 3 Au 8.679974 10.539998 4.595896 4 S 7.299713 11.108125 2.883587 5 Au 9.518739 12.992779 7.004597 6 Au 11.704154 14.078465 8.395343 7 Au 7.107969 13.323833 5.612860 8 Au 7.654003 8.071396 6.984109 9 Au 5.595262 9.426201 8.334432 10 Au 8.604869 5.807596 5.610472 11 Au 12.330370 11.893786 7.037217 12 Au 14.328879 10.848591 8.441251 13 Au 11.716764 14.071427 5.642409 14 Au 14.368867 10.860741 5.699686 15 Au 7.192761 11.049539 6.976657 16 S 4.142691 7.967097 9.332626 17 S 16.195556 9.932901 4.686307 18 Au 12.867009 8.899010 7.041588 19 Au 11.144754 10.898530 9.408721 20 S 12.266108 11.895260 11.115769 21 Au 11.325965 10.944862 4.562617 22 S 12.821591 11.623947 2.758162 23 Au 12.712927 6.448438 8.401377 24 S 11.190866 16.046883 4.621632 25 S 11.156861 16.058655 9.397907 26 Au 10.508596 7.020491 7.009876 27 S 14.736834 5.956348 9.459184 28 Au 12.735359 6.466633 5.641988 29 S 14.774849 5.987615 4.613135 30 S 16.134725 9.915066 9.482221 31 Au 8.566920 5.801033 8.357278 32 S 6.833934 4.693014 9.348325 33 S 6.885465 4.693426 4.595114 34 S 7.010173 15.372069 4.602006 35 Au 10.227008 8.427969 9.460281 36 S 10.494345 6.891734 11.156284 37 Au 10.316560 8.488020 4.600411 38 S 10.501372 7.002841 2.892377 39 Au 7.088071 13.318899 8.358096 40 Au 5.609675 9.405912 5.584799 41 S 4.193401 7.899503 4.501325 42 S 6.973366 15.349800 9.396475 43 Au 5.618717 6.439210 9.985827 44 Au 5.779219 6.493337 3.879380 45 Au 9.091525 15.538542 10.034243 46 Au 9.132000 15.536194 3.959917 47 Au 15.158410 8.020240 10.136436 48 Au 15.212303 8.059039 3.976156 49 Au 10.861990 4.905828 3.588158 50 S 11.163094 2.975722 4.732219 51 Au 11.132192 3.015631 6.985611 52 Au 10.810617 4.830507 10.407235 53 S 11.121787 2.921960 9.235754 54 Au 13.957052 13.249485 3.734287 55 S 15.491377 14.479877 4.833522 56 Au 15.472416 14.473583 7.101628 57 Au 13.940025 13.234745 10.461734 58 S 15.467338 14.478537 9.371271 59 Au 5.299500 11.856930 3.554962 60 S 3.440078 12.524445 4.634169 61 Au 3.422110 12.510732 6.903065 62 Au 5.143395 11.833184 10.329607 63 S 3.341367 12.520609 9.170292 64 Au 10.035874 9.963354 6.989062 65 C 2.894779 8.638975 3.466885 66 C 7.217304 3.272326 3.521210 67 C 2.793979 8.559805 10.384538 68 C 7.116043 3.234961 10.383217 69 C 1.800584 13.074164 9.945250 70 C 1.932048 13.075207 3.796499 71 C 7.717509 10.941880 1.142637 72 C 7.591798 10.934256 12.828937 73 C 5.557327 15.819447 10.421167 74 C 12.329653 16.922616 10.472470 75 C 12.383475 16.936408 3.590652 76 C 5.611005 15.830822 3.548796 77 C 11.886337 11.729196 1.201532 78 C 16.719202 15.522814 4.006912 79 C 16.701529 15.521292 10.189823 80 C 11.919017 11.570696 12.851142 81 C 17.221563 10.905457 10.539334 82 C 14.741765 4.459116 10.489793 83 C 14.807794 4.494181 3.578040 84 C 17.253138 10.942156 3.616712 85 C 10.524582 7.475312 1.158380 86 C 11.393135 1.413016 3.855363 87 C 11.362572 1.353122 10.097305 88 C 10.424898 7.455551 12.867122 89 H 2.484312 7.876636 2.793684 90 H 3.259176 9.510270 2.907883 91 H 2.136122 8.959314 4.191395 92 H 6.292123 2.685316 3.615784 93 H 8.033216 2.643494 3.897096 94 H 7.367864 3.551793 2.472386 95 H 3.073352 8.609529 11.443142 96 H 2.022280 7.789986 10.239756 97 H 2.367447 9.508758 10.037181 98 H 7.963180 2.631178 10.036297 99 H 6.206509 2.639972 10.216122 100 H 7.204855 3.485301 11.446279 101 H 1.894689 13.025370 11.035135 102 H 0.985179 12.427124 9.599519 103 H 1.602048 14.102484 9.619320 104 H 1.109326 12.417819 4.102703 105 H 2.074106 13.033662 2.711173 106 H 1.711647 14.100144 4.118651 107 H 7.008610 10.235286 0.693753 108 H 8.741744 10.590759 0.982188 109 H 7.600358 11.932104 0.684880 110 H 8.490181 11.554994 12.925180 111 H 7.847866 9.883514 13.006272 112 H 6.808839 11.261958 13.519848 113 H 5.722979 15.611095 11.484312 114 H 4.614440 15.383059 10.070390 115 H 5.492280 16.904892 10.259628 116 H 12.040851 17.975820 10.343154 117 H 13.367270 16.831416 10.129576 118 H 12.230045 16.640282 11.526769 119 H 12.089805 17.985537 3.738627 120 H 12.303294 16.675010 2.529580 121 H 13.415067 16.839653 3.949799 122 H 4.660915 15.408910 3.898001 123 H 5.785539 15.606911 2.490333 124 H 5.552853 16.919639 3.690370 125 H 12.190576 10.945658 0.499704 126 H 11.524233 12.628052 0.682612 127 H 10.942746 11.417205 1.678160 128 H 16.612563 15.431468 2.920635 129 H 17.716086 15.194973 4.326946 130 H 16.567111 16.561377 4.325692 131 H 16.558059 16.556259 9.856136 132 H 17.698226 15.184079 9.878883 133 H 16.590144 15.446241 11.276781 134 H 11.083264 10.877193 12.988259 135 H 11.684410 12.534669 13.320276 136 H 12.828875 11.156796 13.304553 137 H 17.332886 11.938855 10.188494 138 H 18.195335 10.412754 10.408157 139 H 16.929814 10.871805 11.595270 140 H 14.833484 3.642180 9.763893 141 H 13.807076 4.348403 11.054660 142 H 15.610600 4.478822 11.159070 143 H 14.888612 3.674929 4.302629 144 H 15.689794 4.521084 2.926515 145 H 13.884747 4.381417 2.994794 146 H 17.377966 11.966462 3.988696 147 H 16.937913 10.930911 2.567358 148 H 18.228629 10.444010 3.715327 149 H 11.494204 7.179417 0.738180 150 H 10.377554 8.549910 1.011562 151 H 9.718250 6.921262 0.662585 152 H 10.527881 1.248996 3.200761 153 H 11.503098 0.577695 4.555121 154 H 12.285848 1.496624 3.221812 155 H 12.261256 1.430474 10.722982 156 H 11.466375 0.524411 9.388707 157 H 10.502400 1.185210 10.757631 158 H 11.201037 8.220855 12.979176 159 H 10.575793 6.633720 13.574330 160 H 9.435349 7.906280 13.004818 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.065877 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.113384 Norm of Displacement of Cartesian Coordinates: 0.409659 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -18978.3575420 -0.1282638 0.090954 0.058794 Step 5 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.128264E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.909542E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.587937E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.22 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion 0.29 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 4 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 5 Torsion 0.70 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 -18978.004174Ha -19.8217643Ha 1.40E-02 2.3m 1 Ef -18977.997272Ha -19.8148624Ha 1.10E-02 2.3m 2 Ef -18978.004172Ha -19.8217621Ha 2.06E-03 2.4m 3 Ef -18978.003642Ha -19.8212317Ha 9.76E-04 2.4m 4 Ef -18978.003541Ha -19.8211305Ha 5.67E-04 2.4m 5 Ef -18978.003525Ha -19.8211148Ha 3.68E-04 2.4m 6 Ef -18978.003536Ha -19.8211261Ha 8.00E-05 2.4m 7 Ef -18978.003547Ha -19.8211371Ha 4.01E-05 2.5m 8 Ef -18978.003551Ha -19.8211408Ha 1.69E-05 2.5m 9 Ef -18978.003552Ha -19.8211422Ha 1.02E-05 2.5m 10 Ef -18978.003553Ha -19.8211434Ha 6.08E-06 2.5m 11 Ef -18978.003555Ha -19.8211448Ha 2.29E-06 2.5m 12 Ef -18978.003555Ha -19.8211452Ha 1.17E-06 2.6m 13 Ef -18978.003555Ha -19.8211454Ha 7.07E-07 2.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14576Ha -3.966eV Energy of Lowest Unoccupied Molecular Orbital: -0.11690Ha -3.181eV 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 16.134732 19.801013 17.827866 0.013782 -0.004767 0.008802 df S 13.329062 20.850478 20.999253 -0.007899 0.010151 -0.010122 df Au 16.403963 19.918334 8.682972 0.008869 -0.007483 -0.010380 df S 13.786842 20.998176 5.440343 -0.008729 0.000939 0.010427 df Au 17.987458 24.556815 13.236214 -0.001963 0.011629 -0.000293 df Au 22.123864 26.609213 15.866021 -0.003573 0.003391 -0.006359 df Au 13.425366 25.180371 10.604545 0.002554 0.004965 0.005539 df Au 14.460561 15.248814 13.199585 -0.008754 -0.007625 0.000209 df Au 10.566705 17.815803 15.753041 -0.001186 -0.004530 -0.005252 df Au 16.262974 10.966153 10.601559 -0.006158 -0.000862 0.005575 df Au 23.300113 22.474735 13.298176 0.010365 0.007063 0.001125 df Au 27.083209 20.504116 15.954854 0.005151 -0.005380 -0.006770 df Au 22.147494 26.595268 10.658958 -0.004806 0.007340 0.007820 df Au 27.158526 20.526592 10.769192 0.001876 -0.003715 0.005230 df Au 13.594640 20.879619 13.184411 -0.011485 0.005260 0.000991 df S 7.812992 15.060847 17.652779 0.026734 -0.012272 0.009625 df S 30.615400 18.777547 8.837973 -0.020825 -0.018442 -0.008613 df Au 24.320363 16.812541 13.308117 0.009699 -0.003810 -0.000205 df Au 21.065473 20.594381 17.780668 -0.011401 -0.007878 0.011463 df S 23.191744 22.484954 21.014434 0.007823 0.003083 -0.011774 df Au 21.412143 20.679121 8.618185 -0.018590 -0.016791 0.002184 df S 24.231266 21.963706 5.205487 -0.002573 0.026420 0.011368 df Au 24.025198 12.175734 15.880004 -0.000619 0.002250 -0.006180 df S 21.158503 30.336297 8.719328 -0.022165 -0.018243 -0.011026 df S 21.094818 30.358279 17.772587 -0.023303 -0.017986 0.010677 df Au 19.859062 13.265694 13.248706 -0.000940 -0.009701 -0.000995 df S 27.846894 11.236319 17.891633 -0.001602 0.030035 0.011610 df Au 24.067553 12.210332 10.661615 -0.000226 0.001892 0.006342 df S 27.917971 11.295992 8.702673 -0.001639 0.030741 -0.012007 df S 30.502142 18.743407 17.935776 -0.021866 -0.017922 0.009725 df Au 16.190313 10.953409 15.796620 -0.006839 -0.001309 -0.006142 df S 12.913742 8.851844 17.680981 -0.005885 0.029103 0.011036 df S 13.013774 8.853623 8.668659 -0.004776 0.027850 -0.009461 df S 13.233045 29.056181 8.682525 0.027213 -0.009081 -0.009967 df Au 19.327136 15.917832 17.880565 -0.000662 0.014837 0.007471 df S 19.834912 13.010772 21.091765 0.001644 -0.010865 -0.009043 df Au 19.499180 16.031066 8.690810 -0.005237 0.012977 -0.009507 df S 19.849019 13.214414 5.456119 0.006517 -0.006717 0.010939 df Au 13.388083 25.171691 15.796763 0.002848 0.006327 -0.005554 df Au 10.594906 17.777695 10.552702 0.001604 -0.000664 0.006547 df S 7.912224 14.939224 8.490991 0.027434 -0.014659 -0.010999 df S 13.164428 29.014110 17.771416 0.027435 -0.009015 0.010912 df Au 10.610960 12.163422 18.885690 0.002976 0.001501 -0.015274 df Au 10.917292 12.267190 7.318686 -0.002383 0.004133 0.017259 df Au 17.180122 29.371727 18.976397 0.000135 -0.003266 -0.016079 df Au 17.255283 29.368037 7.468912 0.000593 -0.003349 0.015864 df Au 28.650689 15.150802 19.169990 -0.002225 -0.002705 -0.017404 df Au 28.750248 15.224763 7.499467 -0.002396 -0.004025 0.017393 df Au 20.530330 9.241848 6.775935 -0.002058 0.005757 0.001694 df S 21.099511 5.584050 8.935907 -0.001657 0.005369 0.003237 df Au 21.043120 5.644640 13.203160 -0.000917 0.006667 0.000592 df Au 20.433105 9.100621 19.677030 -0.002094 0.012170 -0.001403 df S 21.020713 5.483274 17.464963 -0.000037 0.005687 -0.002867 df Au 26.388946 25.046394 7.052293 -0.003357 -0.012433 0.003406 df S 29.295448 27.384642 9.126960 -0.005716 -0.004821 -0.001838 df Au 29.272937 27.380746 13.419540 -0.003154 -0.004507 -0.000131 df Au 26.362314 25.023433 19.775067 -0.002499 -0.001409 -0.003854 df S 29.257004 27.382196 17.714884 -0.006743 -0.004843 -0.001806 df Au 9.996152 22.416440 6.710053 0.003902 -0.000038 0.004070 df S 6.470095 23.681965 8.746953 0.007556 -0.003444 0.001834 df Au 6.423355 23.661591 13.040874 0.004854 -0.001632 0.000129 df Au 9.697248 22.372181 19.524565 0.008492 -0.005024 -0.003167 df S 6.281664 23.676904 17.332188 0.007892 -0.003897 -0.000686 df Au 18.967996 18.824681 13.206482 0.001291 -0.000996 -0.004540 df C 5.472918 16.346141 6.519811 -0.003323 -0.004132 0.004375 df C 13.659010 6.176609 6.628334 0.008040 0.005126 0.006690 df C 5.275816 16.195383 19.652749 0.006312 0.006559 -0.007683 df C 13.462572 6.103210 19.647650 0.007580 0.004406 -0.007637 df C 3.372503 24.723596 18.806168 0.004530 -0.001418 0.005092 df C 3.623515 24.720037 7.151717 0.004467 -0.000992 -0.004134 df C 14.573128 20.684097 2.145089 0.008191 -0.002595 0.009677 df C 14.334909 20.673465 24.254006 -0.007191 0.000468 -0.001113 df C 10.487427 29.884787 19.719870 0.000046 -0.008617 -0.008139 df C 23.318239 31.974809 19.813824 0.002464 -0.008855 -0.008026 df C 23.419379 32.002281 6.760573 0.002221 -0.008467 0.008041 df C 10.587339 29.906166 6.681551 0.000047 -0.009539 0.007622 df C 22.451873 22.190359 2.269115 0.040274 0.003521 -0.010740 df C 31.608309 29.358279 7.552338 -0.003265 -0.003357 -0.004530 df C 31.587386 29.351472 19.271378 -0.003898 -0.002815 0.004410 df C 22.539532 21.872778 24.299250 -0.008033 -0.005690 -0.009480 df C 32.540812 20.625241 19.944817 -0.007266 0.003697 -0.008250 df C 27.841785 8.414031 19.854177 0.005227 -0.000897 -0.004485 df C 27.965083 8.481048 6.730929 0.005355 -0.000966 0.004690 df C 32.595984 20.696431 6.804811 -0.008073 0.003710 0.007312 df C 19.898431 14.104102 2.173998 -0.004531 0.007956 0.010094 df C 21.533000 2.632057 7.271274 0.000209 0.000504 0.010043 df C 21.475290 2.519958 19.101242 -0.000633 0.000615 -0.009747 df C 19.708007 14.071348 24.331005 0.001553 -0.006364 -0.000918 df H 4.701167 14.907087 5.243540 -0.000013 0.000012 0.000008 df H 6.174555 17.988815 5.465969 -0.000055 0.000761 0.001266 df H 4.030406 16.958790 7.876352 0.001279 -0.001053 0.001847 df H 11.918256 5.052669 6.787382 -0.000522 0.001191 0.004437 df H 15.207931 5.003054 7.348197 -0.004093 -0.005895 -0.001760 df H 13.955212 6.715327 4.650737 -0.003345 -0.000087 -0.000217 df H 5.815653 16.297037 21.649709 -0.000442 -0.002723 0.000147 df H 3.804444 14.750696 19.397295 0.001134 -0.000544 -0.004481 df H 4.486424 17.992875 18.987701 -0.006874 -0.002417 0.001935 df H 15.070291 4.977143 18.982688 -0.003730 -0.005886 0.001773 df H 11.750024 4.964653 19.349410 -0.000175 0.001352 -0.004208 df H 13.641353 6.584409 21.653731 -0.003095 0.000442 -0.000073 df H 3.561480 24.627356 20.864622 -0.001473 0.000541 0.000090 df H 1.827238 23.502600 18.159884 0.000796 0.000399 -0.002392 df H 2.994732 26.668556 18.197159 0.000343 -0.000804 -0.002498 df H 2.065216 23.478749 7.723154 0.000849 0.000303 0.002209 df H 3.904432 24.636514 5.102669 -0.001374 0.000405 -0.000375 df H 3.202718 26.658672 7.751913 0.000276 -0.000770 0.002371 df H 13.236978 19.347722 1.292800 -0.001691 0.000557 0.002433 df H 16.510339 20.018839 1.854985 -0.000977 0.000811 -0.005621 df H 14.355665 22.553472 1.274701 -0.001010 0.000708 0.002569 df H 16.031428 21.847920 24.441678 0.000507 -0.001339 -0.003584 df H 14.817614 18.689313 24.601222 0.000494 0.000090 -0.003317 df H 12.849117 21.297890 25.550176 0.001118 -0.000785 0.001471 df H 10.803088 29.478024 21.726032 0.001782 0.002223 -0.000025 df H 8.715249 29.046325 19.048223 -0.003476 0.006323 0.002040 df H 10.348837 31.937408 19.431892 0.001180 -0.000520 -0.004381 df H 22.786875 33.971148 19.587128 -0.001004 -0.000845 -0.004275 df H 25.274175 31.785794 19.155648 0.001281 0.007284 0.002259 df H 23.131934 31.427627 21.802806 -0.002136 0.001898 0.000041 df H 22.879409 33.991340 7.023828 -0.001130 -0.001031 0.004321 df H 23.269985 31.496039 4.758196 -0.002256 0.001599 0.000100 df H 25.363633 31.802081 7.449200 0.001388 0.007291 -0.002196 df H 8.801614 29.094554 7.350551 -0.003399 0.006482 -0.001903 df H 10.919698 29.469879 4.684477 0.001631 0.002714 -0.000039 df H 10.461451 31.964960 6.931945 0.001299 -0.000506 0.004323 df H 23.032057 20.727329 0.925618 -0.007327 -0.002109 -0.000657 df H 21.804747 23.922353 1.322787 -0.018121 -0.008752 -0.003839 df H 20.654221 21.595193 3.137354 0.003972 0.007297 0.011768 df H 31.396552 29.177738 5.501280 0.000994 0.000820 -0.000214 df H 33.496889 28.744411 8.148372 -0.000851 0.000241 0.002289 df H 31.320385 31.323137 8.147516 0.000124 -0.001027 0.002594 df H 31.317975 31.309992 18.648188 0.000285 -0.001045 -0.002432 df H 33.473840 28.716912 18.690184 -0.000802 0.000246 -0.002489 df H 31.368833 29.202147 21.324053 0.001044 0.000708 0.000241 df H 20.959274 20.560552 24.546116 0.000847 0.000789 0.005138 df H 22.092546 23.691065 25.191022 0.001631 0.001353 -0.002432 df H 24.255941 21.088018 25.159842 0.001683 0.001690 -0.002284 df H 32.734392 22.576325 19.271692 0.007123 0.000096 0.002179 df H 34.389766 19.707097 19.714615 -0.001152 -0.000825 -0.004118 df H 31.976246 20.566516 21.936762 0.001269 -0.002616 0.000174 df H 28.013487 6.859734 18.493950 0.000138 0.001793 -0.001675 df H 26.072591 8.216807 20.919239 -0.000547 -0.000260 -0.001157 df H 29.480628 8.453618 21.122718 -0.000037 0.000017 0.000049 df H 28.117599 6.922222 8.088201 0.000103 0.001770 0.001684 df H 29.628004 8.534601 5.494656 -0.000023 0.000040 0.000050 df H 26.217102 8.279788 5.632228 -0.000644 -0.000160 0.001167 df H 32.815313 22.630335 7.517863 0.007164 -0.000020 -0.002054 df H 31.984173 20.679646 4.826653 0.001682 -0.002414 -0.000407 df H 34.448621 19.769366 6.970547 -0.001074 -0.000955 0.004439 df H 21.730550 13.547617 1.377320 0.000400 -0.001526 0.002485 df H 19.621423 16.136961 1.909788 0.000421 -0.001273 -0.005845 df H 18.374785 13.062202 1.231054 -0.000045 -0.001604 0.002284 df H 19.897324 2.320688 6.035350 0.000881 0.002108 -0.001539 df H 21.739905 1.056276 8.596987 0.000184 -0.001872 -0.002138 df H 23.221152 2.788087 6.075364 -0.001445 0.001626 -0.001628 df H 23.174765 2.664578 20.282113 -0.001393 0.001651 0.001587 df H 21.670438 0.956217 17.759413 0.000351 -0.001785 0.002006 df H 19.849356 2.201511 20.348210 0.000818 0.002052 0.001614 df H 21.176088 15.515429 24.549958 -0.000909 0.000728 -0.003379 df H 19.995797 12.510428 25.657880 -0.000659 0.001306 0.001327 df H 17.839129 14.922521 24.602954 0.000219 0.000447 -0.003648 df binding energy -20.1952094Ha -549.53984eV -12672.938kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.3643215Ha Electrostatic = -7.4428194Ha Exchange-correlation = 7.6800732Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3740640Ha ===================== Total DFT-D energy = -18978.3776195Ha Total Energy Binding E Time Iter Ef -18978.377619Ha -20.1952094Ha 2.7m 15 Df binding energy extrapolated to T=0K -20.1952094 Ha -549.53984 eV Evaluating last optimization step: Predicted energy change = -0.065877 Ha Actual energy change = -0.020078 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.538132 10.478245 9.434100 2 S 7.053436 11.033598 11.112326 3 Au 8.680604 10.540328 4.594831 4 S 7.295682 11.111756 2.878906 5 Au 9.518553 12.994907 7.004303 6 Au 11.707445 14.080989 8.395937 7 Au 7.104398 13.324878 5.611683 8 Au 7.652199 8.069325 6.984919 9 Au 5.591660 9.427717 8.336150 10 Au 8.605995 5.803038 5.610103 11 Au 12.329889 11.893118 7.037092 12 Au 14.331817 10.850311 8.442945 13 Au 11.719949 14.073610 5.640477 14 Au 14.371673 10.862205 5.698811 15 Au 7.193974 11.049018 6.976890 16 S 4.134457 7.969857 9.341448 17 S 16.200972 9.936650 4.676854 18 Au 12.869782 8.896814 7.042352 19 Au 11.147368 10.898077 9.409124 20 S 12.272542 11.898525 11.120359 21 Au 11.330818 10.942920 4.560547 22 S 12.822634 11.622693 2.754625 23 Au 12.713587 6.443121 8.403336 24 S 11.196598 16.053277 4.614070 25 S 11.162897 16.064910 9.404848 26 Au 10.508963 7.019903 7.010913 27 S 14.735942 5.946004 9.467844 28 Au 12.736000 6.461430 5.641884 29 S 14.773554 5.977582 4.605256 30 S 16.141039 9.918584 9.491204 31 Au 8.567545 5.796294 8.359211 32 S 6.833658 4.684194 9.356372 33 S 6.886592 4.685136 4.587257 34 S 7.002626 15.375869 4.594595 35 Au 10.227480 8.423354 9.461988 36 S 10.496184 6.885004 11.161281 37 Au 10.318522 8.483275 4.598979 38 S 10.503648 6.992767 2.887254 39 Au 7.084669 13.320285 8.359287 40 Au 5.606583 9.407551 5.584249 41 S 4.186969 7.905497 4.493239 42 S 6.966315 15.353606 9.404229 43 Au 5.615078 6.436606 9.993877 44 Au 5.777182 6.491517 3.872882 45 Au 9.091329 15.542849 10.041877 46 Au 9.131102 15.540896 3.952378 47 Au 15.161292 8.017459 10.144322 48 Au 15.213976 8.056597 3.968547 49 Au 10.864183 4.890575 3.585671 50 S 11.165380 2.954952 4.728678 51 Au 11.135539 2.987015 6.986811 52 Au 10.812734 4.815841 10.412636 53 S 11.123682 2.901623 9.242060 54 Au 13.964429 13.253981 3.731913 55 S 15.502483 14.491329 4.829779 56 Au 15.490571 14.489267 7.101315 57 Au 13.950336 13.241831 10.464515 58 S 15.482140 14.490034 9.374313 59 Au 5.289736 11.862269 3.550807 60 S 3.423827 12.531956 4.628688 61 Au 3.399093 12.521175 6.900933 62 Au 5.131562 11.838848 10.331955 63 S 3.324113 12.529278 9.171799 64 Au 10.037431 9.961592 6.988569 65 C 2.896143 8.650005 3.450135 66 C 7.228037 3.268521 3.507563 67 C 2.791842 8.570228 10.399787 68 C 7.124087 3.229679 10.397089 69 C 1.784652 13.083164 9.951796 70 C 1.917482 13.081280 3.784526 71 C 7.711767 10.945553 1.135132 72 C 7.585707 10.939926 12.834667 73 C 5.549707 15.814348 10.435306 74 C 12.339481 16.920340 10.485024 75 C 12.393002 16.934878 3.577541 76 C 5.602578 15.825662 3.535725 77 C 11.881020 11.742632 1.200764 78 C 16.726397 15.535732 3.996525 79 C 16.715325 15.532130 10.197974 80 C 11.927407 11.574575 12.858609 81 C 17.219856 10.914407 10.554343 82 C 14.733238 4.452513 10.506378 83 C 14.798484 4.487977 3.561854 84 C 17.249052 10.952079 3.600951 85 C 10.529796 7.463569 1.150430 86 C 11.394773 1.392824 3.847792 87 C 11.364234 1.333504 10.107942 88 C 10.429028 7.446236 12.875414 89 H 2.487750 7.888491 2.774762 90 H 3.267434 9.519271 2.892466 91 H 2.132799 8.974205 4.167986 92 H 6.306870 2.673758 3.591728 93 H 8.047690 2.647502 3.888498 94 H 7.384780 3.553598 2.461064 95 H 3.077511 8.624021 11.456532 96 H 2.013225 7.805732 10.264606 97 H 2.374113 9.521419 10.047859 98 H 7.974854 2.633791 10.045206 99 H 6.217845 2.627181 10.239267 100 H 7.218693 3.484319 11.458661 101 H 1.884654 13.032236 11.041083 102 H 0.966933 12.437040 9.609797 103 H 1.584744 14.112392 9.629522 104 H 1.092865 12.424419 4.086917 105 H 2.066137 13.037082 2.700216 106 H 1.694805 14.107162 4.102136 107 H 7.004707 10.238374 0.684120 108 H 8.736895 10.593513 0.981616 109 H 7.596691 11.934783 0.674543 110 H 8.483466 11.561421 12.933979 111 H 7.841144 9.889959 13.018406 112 H 6.799460 11.270358 13.520571 113 H 5.716748 15.599099 11.496921 114 H 4.611911 15.370653 10.079886 115 H 5.476369 16.900549 10.282915 116 H 12.058295 17.976757 10.365062 117 H 13.374517 16.820318 10.136732 118 H 12.240892 16.630784 11.537548 119 H 12.107262 17.987443 3.716850 120 H 12.313946 16.666986 2.517929 121 H 13.421857 16.828936 3.941947 122 H 4.657614 15.396175 3.889744 123 H 5.778456 15.594788 2.478919 124 H 5.535961 16.915128 3.668227 125 H 12.188040 10.968430 0.489816 126 H 11.538575 12.659164 0.699989 127 H 10.929743 11.427684 1.660216 128 H 16.614340 15.440194 2.911152 129 H 17.725790 15.210887 4.311933 130 H 16.574034 16.575490 4.311480 131 H 16.572758 16.568534 9.868196 132 H 17.713593 15.196335 9.890419 133 H 16.599672 15.453111 11.284203 134 H 11.091170 10.880176 12.989245 135 H 11.690872 12.536772 13.330514 136 H 12.835691 11.159298 13.314015 137 H 17.322294 11.946876 10.198140 138 H 18.198280 10.428547 10.432525 139 H 16.921100 10.883331 11.608435 140 H 14.824099 3.630015 9.786577 141 H 13.797021 4.348147 11.069985 142 H 15.600477 4.473462 11.177661 143 H 14.879193 3.663082 4.280092 144 H 15.678465 4.516316 2.907647 145 H 13.873493 4.381475 2.980447 146 H 17.365116 11.975458 3.978282 147 H 16.925296 10.943198 2.554155 148 H 18.229425 10.461498 3.688655 149 H 11.499312 7.169090 0.728846 150 H 10.383210 8.539312 1.010616 151 H 9.723518 6.912220 0.651446 152 H 10.529210 1.228055 3.193770 153 H 11.504263 0.558957 4.549330 154 H 12.288104 1.475392 3.214944 155 H 12.263557 1.410034 10.732832 156 H 11.467502 0.506008 9.397876 157 H 10.503827 1.164989 10.767809 158 H 11.205903 8.210411 12.991278 159 H 10.581320 6.620233 13.577565 160 H 9.440061 7.896658 13.019323 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.062317 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 Imposed Constraints are not Active. Eliminating 2 Constraints Message: Input constraints were modified; program will continue Schmidt-Orthogonalized Set of 474 Active and 3 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 474 There are : 477 degrees of freedom There are likely: 2291 primitive internals Geometry optimization: predicted energy change is -0.036181 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.341636 Norm of Displacement of Cartesian Coordinates: 1.176129 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -18978.3776195 -0.0200775 0.071754 0.173136 Step 6 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.200775E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.717538E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.173136E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 2 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 3 Torsion 0.70 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 -18978.043941Ha -19.8615305Ha 1.41E-02 2.9m 1 Ef -18978.045221Ha -19.8628111Ha 1.10E-02 2.9m 2 Ef -18978.052267Ha -19.8698571Ha 2.10E-03 2.9m 3 Ef -18978.051724Ha -19.8693138Ha 8.51E-04 2.9m 4 Ef -18978.051605Ha -19.8691950Ha 4.01E-04 2.9m 5 Ef -18978.051603Ha -19.8691925Ha 1.97E-04 3.0m 6 Ef -18978.051613Ha -19.8692025Ha 7.98E-05 3.0m 7 Ef -18978.051617Ha -19.8692070Ha 4.46E-05 3.0m 8 Ef -18978.051620Ha -19.8692098Ha 1.84E-05 3.0m 9 Ef -18978.051621Ha -19.8692113Ha 1.09E-05 3.0m 10 Ef -18978.051623Ha -19.8692127Ha 6.77E-06 3.0m 11 Ef -18978.051624Ha -19.8692141Ha 3.41E-06 3.1m 12 Ef -18978.051625Ha -19.8692148Ha 1.81E-06 3.1m 13 Ef -18978.051625Ha -19.8692152Ha 9.95E-07 3.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14702Ha -4.001eV Energy of Lowest Unoccupied Molecular Orbital: -0.11759Ha -3.200eV 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 16.130216 19.803015 17.825590 0.012784 -0.004574 0.007691 df S 13.306495 20.861685 21.000617 -0.005725 0.009314 -0.009222 df Au 16.400092 19.919367 8.681241 0.008591 -0.006999 -0.008448 df S 13.754213 21.012141 5.432817 -0.005624 -0.000265 0.009976 df Au 17.994028 24.554864 13.231729 -0.001816 0.010915 -0.000276 df Au 22.144405 26.616250 15.863581 -0.002641 0.002140 -0.006336 df Au 13.416679 25.184636 10.596149 0.002214 0.003405 0.005597 df Au 14.461252 15.246895 13.201560 -0.008228 -0.007197 0.000175 df Au 10.554334 17.824520 15.757431 -0.000385 -0.003131 -0.005330 df Au 16.267225 10.947579 10.600637 -0.004418 -0.000400 0.005598 df Au 23.307059 22.469767 13.295420 0.009790 0.006541 0.000926 df Au 27.098995 20.507756 15.958336 0.004024 -0.004272 -0.006774 df Au 22.168497 26.596677 10.647626 -0.003741 0.005929 0.007742 df Au 27.173281 20.526638 10.763499 0.000797 -0.002646 0.005159 df Au 13.597595 20.879944 13.182380 -0.010806 0.004933 0.000849 df S 7.785956 15.075156 17.689962 0.024221 -0.009681 0.008149 df S 30.634554 18.784561 8.791096 -0.019283 -0.015384 -0.006832 df Au 24.323959 16.804675 13.308963 0.009140 -0.003622 -0.000241 df Au 21.076938 20.598479 17.783442 -0.011184 -0.007713 0.009368 df S 23.216534 22.500154 21.037110 0.005632 0.001283 -0.010957 df Au 21.422509 20.674679 8.616937 -0.017040 -0.015491 0.002186 df S 24.226688 21.961155 5.197378 -0.001069 0.024404 0.010349 df Au 24.026364 12.153534 15.886121 -0.001310 0.002009 -0.005956 df S 21.188979 30.352440 8.683622 -0.018666 -0.017439 -0.009221 df S 21.125176 30.379796 17.793390 -0.019852 -0.017204 0.008808 df Au 19.860132 13.259134 13.251552 -0.000958 -0.009050 -0.000925 df S 27.836253 11.195826 17.934314 -0.001668 0.026744 0.009974 df Au 24.068113 12.185915 10.661132 -0.000817 0.001618 0.006078 df S 27.905343 11.252312 8.662724 -0.001845 0.027436 -0.010294 df S 30.526998 18.753295 17.972912 -0.020154 -0.014709 0.008113 df Au 16.192863 10.935424 15.803716 -0.005085 -0.000799 -0.006159 df S 12.912607 8.821446 17.713910 -0.004017 0.026161 0.009304 df S 13.018384 8.823820 8.635629 -0.003220 0.025002 -0.007715 df S 13.215098 29.069003 8.645957 0.023759 -0.009302 -0.008264 df Au 19.330329 15.908590 17.880910 -0.000571 0.013784 0.006313 df S 19.840207 12.986533 21.098733 0.001423 -0.008670 -0.008382 df Au 19.502458 16.015431 8.687896 -0.004838 0.012405 -0.007699 df S 19.852692 13.174866 5.441627 0.006094 -0.003793 0.010421 df Au 13.380184 25.177640 15.796555 0.002527 0.004695 -0.005650 df Au 10.584176 17.785726 10.549368 0.001785 0.000045 0.006281 df S 7.892849 14.968197 8.448726 0.024369 -0.012674 -0.009414 df S 13.148307 29.029444 17.796332 0.023845 -0.009368 0.009145 df Au 10.597974 12.155484 18.920528 0.002840 0.001474 -0.012473 df Au 10.909498 12.259272 7.287706 -0.001111 0.003556 0.014010 df Au 17.188134 29.389679 19.004374 0.000233 -0.003097 -0.013050 df Au 17.261196 29.383062 7.430300 0.000509 -0.003235 0.012878 df Au 28.663176 15.138298 19.205153 -0.002445 -0.001928 -0.014271 df Au 28.755732 15.208678 7.460719 -0.002536 -0.002961 0.014187 df Au 20.537656 9.181962 6.770494 -0.001781 0.003805 0.000836 df S 21.111563 5.499784 8.920875 -0.001502 0.004537 0.002754 df Au 21.062759 5.502631 13.207288 -0.000630 0.004951 0.000386 df Au 20.441562 9.041110 19.692537 -0.001566 0.008889 -0.000830 df S 21.030467 5.397816 17.489962 0.000161 0.004608 -0.002497 df Au 26.412650 25.067158 7.049390 -0.002021 -0.010126 0.003223 df S 29.326461 27.436965 9.125268 -0.004556 -0.003992 -0.001893 df Au 29.288832 27.495360 13.430239 -0.002831 -0.003303 -0.000092 df Au 26.401934 25.060565 19.803129 -0.001280 -0.000540 -0.002815 df S 29.303254 27.444287 17.738101 -0.006036 -0.004302 -0.001335 df Au 9.937920 22.432300 6.705052 0.002584 0.000439 0.002844 df S 6.382242 23.704056 8.732379 0.006607 -0.003119 0.001181 df Au 6.293138 23.709025 13.039146 0.003287 -0.000986 0.000097 df Au 9.641085 22.400611 19.534640 0.006112 -0.004096 -0.002369 df S 6.198908 23.715918 17.345231 0.006528 -0.003443 -0.000410 df Au 18.971132 18.821107 13.206315 0.001126 -0.000996 -0.004336 df C 5.511095 16.403434 6.418679 -0.003590 -0.003717 0.004406 df C 13.727919 6.181168 6.560468 0.005426 0.003369 0.006310 df C 5.295689 16.256443 19.733145 0.004206 0.004516 -0.007118 df C 13.515662 6.103050 19.719119 0.005256 0.003090 -0.006715 df C 3.299948 24.760216 18.851362 0.003692 -0.000859 0.003650 df C 3.543266 24.726576 7.103359 0.003379 -0.000629 -0.003083 df C 14.519972 20.699910 2.122810 0.006372 -0.002014 0.007672 df C 14.304560 20.709219 24.269152 -0.005915 -0.000354 -0.000867 df C 10.473895 29.840475 19.786105 -0.000025 -0.005705 -0.007222 df C 23.368349 31.936418 19.871092 0.001588 -0.006425 -0.007114 df C 23.470467 31.959363 6.687050 0.001475 -0.005956 0.007217 df C 10.571335 29.857954 6.605746 -0.000070 -0.006533 0.006767 df C 22.416711 22.270318 2.277432 0.035467 0.000477 -0.009924 df C 31.650937 29.391095 7.532751 -0.002565 -0.002830 -0.003442 df C 31.650473 29.394047 19.305959 -0.002910 -0.002280 0.003386 df C 22.575430 21.882613 24.332949 -0.006555 -0.004367 -0.007587 df C 32.507514 20.668369 20.020106 -0.004679 0.002392 -0.007184 df C 27.778273 8.406454 19.952301 0.004908 -0.001489 -0.004726 df C 27.899344 8.468853 6.636316 0.005184 -0.001640 0.004966 df C 32.548455 20.739757 6.717337 -0.005606 0.002602 0.006350 df C 19.919232 14.054698 2.147329 -0.004310 0.006033 0.008121 df C 21.544199 2.556747 7.229728 0.000159 0.000371 0.008170 df C 21.486310 2.443719 19.153822 -0.000563 0.000450 -0.008053 df C 19.722186 14.028978 24.354113 0.001126 -0.004773 -0.000955 df H 4.754559 14.968070 5.129244 -0.000106 0.000154 0.000015 df H 6.258634 18.029934 5.371282 -0.000220 0.000691 0.001124 df H 4.035050 17.045664 7.724776 0.000481 -0.000588 0.001254 df H 12.019603 5.001123 6.645444 -0.000327 0.000372 0.002955 df H 15.301626 5.063261 7.315426 -0.003048 -0.004481 -0.000956 df H 14.067774 6.756840 4.599876 -0.003193 -0.000270 -0.000546 df H 5.879754 16.385685 21.716089 -0.000746 -0.002749 0.000228 df H 3.775484 14.852242 19.547666 0.000371 -0.000241 -0.002898 df H 4.568443 18.069135 19.038785 -0.005252 -0.001853 0.001115 df H 15.147482 5.032473 19.021059 -0.002711 -0.004535 0.000881 df H 11.829670 4.910654 19.487895 -0.000113 0.000413 -0.002774 df H 13.734978 6.614127 21.714049 -0.003194 -0.000003 -0.000024 df H 3.529797 24.651406 20.905328 -0.000997 0.000262 0.000047 df H 1.740101 23.542490 18.234028 0.000284 0.000574 -0.001786 df H 2.907938 26.710286 18.267822 -0.000177 -0.000695 -0.001988 df H 1.974545 23.487706 7.651616 0.000432 0.000573 0.001684 df H 3.863006 24.624889 5.061129 -0.000893 0.000231 -0.000125 df H 3.105422 26.671186 7.671282 -0.000157 -0.000729 0.001827 df H 13.199330 19.357661 1.255247 -0.001404 0.000872 0.001302 df H 16.462831 20.031730 1.877828 -0.000587 0.000716 -0.003924 df H 14.314120 22.560835 1.230253 -0.001064 0.000439 0.001311 df H 15.993612 21.891297 24.482874 0.000701 -0.001459 -0.002489 df H 14.786040 18.732439 24.660945 0.000818 0.000135 -0.002044 df H 12.796014 21.347202 25.532162 0.000938 -0.000523 0.001049 df H 10.798908 29.385907 21.780638 0.001481 0.002594 0.000051 df H 8.738442 28.951679 19.083055 -0.002570 0.004500 0.001179 df H 10.274592 31.896431 19.564181 0.000314 -0.000147 -0.002955 df H 22.895249 33.954026 19.711588 -0.000340 0.000101 -0.002880 df H 25.305433 31.685858 19.177730 0.001058 0.005478 0.001155 df H 23.188230 31.340559 21.846980 -0.002030 0.002234 0.000342 df H 22.991192 33.971422 6.885522 -0.000403 -0.000061 0.002892 df H 23.327867 31.406288 4.695901 -0.002167 0.001886 -0.000155 df H 25.394848 31.695446 7.409960 0.001046 0.005475 -0.001200 df H 8.821612 28.995952 7.306889 -0.002516 0.004763 -0.001048 df H 10.914153 29.370948 4.621772 0.001422 0.002866 -0.000175 df H 10.384203 31.919247 6.788062 0.000410 -0.000131 0.002950 df H 23.030305 20.865152 0.887517 -0.006891 -0.002849 0.000270 df H 21.899652 24.095489 1.431780 -0.015854 -0.005039 -0.002613 df H 20.563660 21.662067 3.011443 0.000943 0.005064 0.007426 df H 31.432379 29.170545 5.486446 0.000663 0.000650 -0.000031 df H 33.542730 28.786538 8.128982 -0.000499 0.000547 0.001784 df H 31.369572 31.370191 8.083149 0.000613 -0.000698 0.002059 df H 31.386433 31.366329 18.723704 0.000682 -0.000746 -0.001988 df H 33.539093 28.767487 18.723550 -0.000523 0.000649 -0.001872 df H 31.427843 29.208620 21.355406 0.000744 0.000439 0.000121 df H 20.993062 20.563144 24.526702 0.000717 0.000653 0.003587 df H 22.111448 23.683278 25.252463 0.001587 0.001013 -0.001144 df H 24.277761 21.084830 25.210033 0.001346 0.001696 -0.001065 df H 32.639735 22.611899 19.310822 0.005295 0.000169 0.001109 df H 34.389259 19.802456 19.860014 -0.000351 -0.000293 -0.002790 df H 31.894139 20.627962 21.998057 0.001469 -0.002482 0.000265 df H 27.943125 6.810812 18.639376 0.000330 0.001103 -0.001012 df H 26.000035 8.254408 21.010158 -0.000512 -0.000493 -0.000931 df H 29.406301 8.455302 21.234375 -0.000117 -0.000079 0.000069 df H 28.048322 6.869919 7.946745 0.000301 0.001144 0.001005 df H 29.549859 8.531599 5.383728 -0.000099 -0.000052 0.000003 df H 26.140645 8.310478 5.546881 -0.000696 -0.000407 0.000915 df H 32.707906 22.666191 7.465254 0.005304 -0.000067 -0.001079 df H 31.878350 20.738805 4.757914 0.001827 -0.002332 -0.000470 df H 34.433605 19.869028 6.805102 -0.000067 -0.000437 0.003121 df H 21.749945 13.513609 1.336342 0.000066 -0.001443 0.001322 df H 19.642881 16.094270 1.934828 0.000320 -0.000955 -0.004277 df H 18.397367 13.033956 1.178475 0.000384 -0.001364 0.001126 df H 19.906917 2.235735 5.998347 0.000819 0.001553 -0.001547 df H 21.750382 0.991939 8.568458 0.000104 -0.001239 -0.001483 df H 23.236559 2.706052 6.038656 -0.001163 0.001179 -0.001633 df H 23.190007 2.582518 20.329417 -0.001138 0.001173 0.001588 df H 21.679860 0.888686 17.801918 0.000251 -0.001208 0.001504 df H 19.859192 2.116548 20.397457 0.000705 0.001468 0.001659 df H 21.194320 15.464527 24.605491 -0.001046 0.000937 -0.002275 df H 20.016256 12.440536 25.646853 -0.000597 0.000898 0.000984 df H 17.858124 14.877528 24.668083 0.000368 0.000734 -0.002254 df binding energy -20.2413116Ha -550.79435eV -12701.868kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.2798980Ha Electrostatic = -7.5126983Ha Exchange-correlation = 7.6174588Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3720964Ha ===================== Total DFT-D energy = -18978.4237217Ha Total Energy Binding E Time Iter Ef -18978.423722Ha -20.2413116Ha 3.2m 15 Df binding energy extrapolated to T=0K -20.2413116 Ha -550.79435 eV Evaluating last optimization step: Predicted energy change = -0.036181 Ha Actual energy change = -0.046102 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.535743 10.479304 9.432896 2 S 7.041494 11.039528 11.113048 3 Au 8.678555 10.540875 4.593915 4 S 7.278416 11.119146 2.874923 5 Au 9.522030 12.993875 7.001929 6 Au 11.718314 14.084713 8.394646 7 Au 7.099801 13.327135 5.607241 8 Au 7.652565 8.068310 6.985965 9 Au 5.585113 9.432330 8.338474 10 Au 8.608245 5.793209 5.609615 11 Au 12.333564 11.890489 7.035633 12 Au 14.340171 10.852237 8.444788 13 Au 11.731063 14.074355 5.634481 14 Au 14.379481 10.862229 5.695798 15 Au 7.195538 11.049190 6.975815 16 S 4.120151 7.977429 9.361124 17 S 16.211108 9.940362 4.652048 18 Au 12.871685 8.892651 7.042800 19 Au 11.153435 10.900246 9.410592 20 S 12.285661 11.906569 11.132359 21 Au 11.336303 10.940569 4.559886 22 S 12.820211 11.621343 2.750334 23 Au 12.714204 6.431373 8.406573 24 S 11.212725 16.061819 4.595175 25 S 11.178962 16.076295 9.415856 26 Au 10.509529 7.016432 7.012419 27 S 14.730310 5.924576 9.490430 28 Au 12.736297 6.448508 5.641628 29 S 14.766872 5.954467 4.584116 30 S 16.154192 9.923817 9.510856 31 Au 8.568894 5.786777 8.362967 32 S 6.833057 4.668108 9.373797 33 S 6.889032 4.669365 4.569778 34 S 6.993129 15.382654 4.575244 35 Au 10.229169 8.418464 9.462170 36 S 10.498986 6.872177 11.164969 37 Au 10.320256 8.475001 4.597437 38 S 10.505592 6.971839 2.879585 39 Au 7.080488 13.323433 8.359177 40 Au 5.600905 9.411801 5.582485 41 S 4.176716 7.920829 4.470873 42 S 6.957785 15.361720 9.417414 43 Au 5.608206 6.432405 10.012312 44 Au 5.773058 6.487327 3.856488 45 Au 9.095569 15.552348 10.056681 46 Au 9.134232 15.548847 3.931945 47 Au 15.167900 8.010843 10.162929 48 Au 15.216878 8.048086 3.948042 49 Au 10.868060 4.858885 3.582791 50 S 11.171758 2.910360 4.720724 51 Au 11.145932 2.911867 6.988996 52 Au 10.817209 4.784349 10.420842 53 S 11.128844 2.856401 9.255290 54 Au 13.976973 13.264969 3.730377 55 S 15.518895 14.519017 4.828884 56 Au 15.498982 14.549918 7.106976 57 Au 13.971302 13.261480 10.479365 58 S 15.506614 14.522891 9.386599 59 Au 5.258921 11.870662 3.548161 60 S 3.377337 12.543646 4.620976 61 Au 3.330185 12.546276 6.900019 62 Au 5.101842 11.853893 10.337287 63 S 3.280321 12.549923 9.178701 64 Au 10.039091 9.959701 6.988481 65 C 2.916346 8.680324 3.396618 66 C 7.264502 3.270933 3.471650 67 C 2.802358 8.602539 10.442331 68 C 7.152180 3.229595 10.434909 69 C 1.746257 13.102542 9.975711 70 C 1.875015 13.084740 3.758936 71 C 7.683638 10.953921 1.123343 72 C 7.569647 10.958846 12.842682 73 C 5.542547 15.790899 10.470356 74 C 12.365998 16.900025 10.515329 75 C 12.420036 16.912166 3.538634 76 C 5.594109 15.800149 3.495610 77 C 11.862412 11.784945 1.205165 78 C 16.748954 15.553097 3.986160 79 C 16.748709 15.554660 10.216273 80 C 11.946403 11.579780 12.876442 81 C 17.202236 10.937230 10.594184 82 C 14.699629 4.448504 10.558303 83 C 14.763697 4.481524 3.511787 84 C 17.223900 10.975007 3.554662 85 C 10.540804 7.437426 1.136318 86 C 11.400699 1.352972 3.825807 87 C 11.370065 1.293161 10.135766 88 C 10.436531 7.423816 12.887642 89 H 2.516004 7.920762 2.714279 90 H 3.311926 9.541030 2.842360 91 H 2.135256 9.020177 4.087775 92 H 6.360500 2.646480 3.516617 93 H 8.097272 2.679362 3.871157 94 H 7.444345 3.575566 2.434150 95 H 3.111432 8.670931 11.491659 96 H 1.997900 7.859468 10.344179 97 H 2.417516 9.561774 10.074891 98 H 8.015702 2.663070 10.065511 99 H 6.259992 2.598606 10.312550 100 H 7.268237 3.500045 11.490580 101 H 1.867888 13.044962 11.062623 102 H 0.920822 12.458149 9.649032 103 H 1.538814 14.134474 9.666915 104 H 1.044884 12.429159 4.049061 105 H 2.044215 13.030930 2.678234 106 H 1.643319 14.113784 4.059468 107 H 6.984785 10.243633 0.664248 108 H 8.711755 10.600335 0.993704 109 H 7.574706 11.938680 0.651022 110 H 8.463455 11.584376 12.955779 111 H 7.824435 9.912780 13.050010 112 H 6.771359 11.296453 13.511038 113 H 5.714536 15.550352 11.525817 114 H 4.624184 15.320569 10.098318 115 H 5.437080 16.878864 10.352919 116 H 12.115644 17.967697 10.430923 117 H 13.391058 16.767434 10.148418 118 H 12.270683 16.584710 11.560924 119 H 12.166415 17.976903 3.643661 120 H 12.344576 16.619492 2.484964 121 H 13.438375 16.772508 3.921182 122 H 4.668196 15.343997 3.866639 123 H 5.775521 15.542436 2.445736 124 H 5.495084 16.890938 3.592088 125 H 12.187113 11.041363 0.469654 126 H 11.588797 12.750784 0.757665 127 H 10.881820 11.463072 1.593587 128 H 16.633299 15.436388 2.903302 129 H 17.750048 15.233180 4.301672 130 H 16.600062 16.600390 4.277418 131 H 16.608985 16.598346 9.908158 132 H 17.748124 15.223098 9.908076 133 H 16.630898 15.456536 11.300794 134 H 11.109050 10.881547 12.978972 135 H 11.700875 12.532651 13.363028 136 H 12.847238 11.157611 13.340575 137 H 17.272204 11.965702 10.218847 138 H 18.198012 10.479009 10.509467 139 H 16.877652 10.915848 11.640871 140 H 14.786865 3.604127 9.863533 141 H 13.758626 4.368044 11.118097 142 H 15.561145 4.474353 11.236747 143 H 14.842533 3.635405 4.205236 144 H 15.637112 4.514728 2.848946 145 H 13.833034 4.397715 2.935283 146 H 17.308278 11.994432 3.950442 147 H 16.869296 10.974503 2.517780 148 H 18.221479 10.514237 3.601105 149 H 11.509575 7.151094 0.707162 150 H 10.394565 8.516721 1.023867 151 H 9.735467 6.897272 0.623622 152 H 10.534287 1.183100 3.174188 153 H 11.509807 0.524911 4.534233 154 H 12.296258 1.431981 3.195519 155 H 12.271623 1.366610 10.757864 156 H 11.472488 0.470272 9.420369 157 H 10.509032 1.120029 10.793869 158 H 11.215551 8.183475 13.020665 159 H 10.592147 6.583248 13.571730 160 H 9.450112 7.872849 13.053787 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.046521 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 474 Active and 3 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 474 There are : 477 degrees of freedom There are likely: 2289 primitive internals Geometry optimization: predicted energy change is -0.026300 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.447203 Norm of Displacement of Cartesian Coordinates: 17.678640 Norm of Displacement of Delocalized Coordinates: 0.223601 Norm of Displacement of Cartesian Coordinates: 0.797386 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -18978.4237217 -0.0461022 0.056978 0.118370 Step 7 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.461022E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.569781E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.118370E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 2 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 3 Torsion 0.70 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 -18978.074896Ha -19.8924860Ha 1.39E-02 3.3m 1 Ef -18978.071427Ha -19.8890171Ha 1.09E-02 3.4m 2 Ef -18978.078318Ha -19.8959079Ha 2.05E-03 3.4m 3 Ef -18978.077798Ha -19.8953881Ha 9.44E-04 3.4m 4 Ef -18978.077687Ha -19.8952766Ha 5.05E-04 3.4m 5 Ef -18978.077673Ha -19.8952632Ha 3.01E-04 3.4m 6 Ef -18978.077685Ha -19.8952746Ha 7.99E-05 3.5m 7 Ef -18978.077692Ha -19.8952824Ha 4.21E-05 3.5m 8 Ef -18978.077696Ha -19.8952860Ha 1.84E-05 3.5m 9 Ef -18978.077698Ha -19.8952875Ha 1.04E-05 3.5m 10 Ef -18978.077699Ha -19.8952887Ha 6.40E-06 3.5m 11 Ef -18978.077700Ha -19.8952900Ha 2.70E-06 3.5m 12 Ef -18978.077700Ha -19.8952904Ha 1.44E-06 3.6m 13 Ef -18978.077701Ha -19.8952907Ha 8.70E-07 3.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14774Ha -4.020eV Energy of Lowest Unoccupied Molecular Orbital: -0.11818Ha -3.216eV 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 16.126957 19.804858 17.823824 0.012143 -0.004465 0.007048 df S 13.295558 20.867736 21.004880 -0.004461 0.008855 -0.008522 df Au 16.397897 19.920328 8.678522 0.008338 -0.006669 -0.007345 df S 13.737752 21.020346 5.422933 -0.004075 -0.000870 0.009474 df Au 17.997722 24.553690 13.227263 -0.001732 0.010490 -0.000262 df Au 22.156771 26.621900 15.860411 -0.002033 0.001417 -0.006266 df Au 13.410602 25.187178 10.588675 0.001894 0.002475 0.005553 df Au 14.461537 15.245703 13.202646 -0.007925 -0.006948 0.000156 df Au 10.545671 17.830608 15.759441 -0.000013 -0.002260 -0.005317 df Au 16.269836 10.934939 10.600624 -0.003368 -0.000219 0.005523 df Au 23.310743 22.466632 13.292782 0.009381 0.006167 0.000774 df Au 27.108973 20.510871 15.960363 0.003394 -0.003502 -0.006717 df Au 22.181448 26.597449 10.638282 -0.002991 0.005108 0.007614 df Au 27.182691 20.526433 10.759190 0.000195 -0.001912 0.005084 df Au 13.599499 20.880059 13.179787 -0.010383 0.004752 0.000746 df S 7.768601 15.086550 17.715497 0.022562 -0.008269 0.007381 df S 30.645472 18.789629 8.757663 -0.018150 -0.013719 -0.005864 df Au 24.326050 16.799891 13.309712 0.008803 -0.003502 -0.000266 df Au 21.084173 20.601233 17.784599 -0.010934 -0.007520 0.008229 df S 23.230383 22.507688 21.052162 0.004610 0.000343 -0.010271 df Au 21.429588 20.671538 8.615932 -0.016040 -0.014603 0.002099 df S 24.219518 21.960230 5.189876 -0.000693 0.023106 0.009356 df Au 24.027103 12.140000 15.891183 -0.001713 0.001822 -0.005790 df S 21.208493 30.361422 8.656074 -0.016736 -0.016772 -0.008304 df S 21.144129 30.394178 17.805991 -0.017972 -0.016455 0.007805 df Au 19.860651 13.255381 13.253979 -0.000961 -0.008641 -0.000842 df S 27.827932 11.170799 17.964950 -0.001632 0.024684 0.008994 df Au 24.068570 12.169975 10.661603 -0.001170 0.001413 0.005896 df S 27.895398 11.223423 8.635074 -0.001868 0.025401 -0.009244 df S 30.542198 18.761598 17.998378 -0.019006 -0.012943 0.007251 df Au 16.194220 10.924203 15.809229 -0.004028 -0.000602 -0.006093 df S 12.912829 8.802991 17.738166 -0.003021 0.024294 0.008388 df S 13.022523 8.803808 8.613633 -0.002506 0.023178 -0.006742 df S 13.202769 29.075555 8.617977 0.021736 -0.009238 -0.007348 df Au 19.331670 15.903051 17.880918 -0.000502 0.013075 0.005610 df S 19.841862 12.973571 21.104736 0.001305 -0.007420 -0.007790 df Au 19.504583 16.005014 8.685540 -0.004584 0.011938 -0.006721 df S 19.855382 13.150550 5.431611 0.005949 -0.002290 0.009888 df Au 13.374330 25.182013 15.794694 0.002223 0.003719 -0.005661 df Au 10.576982 17.790013 10.546232 0.001820 0.000492 0.006097 df S 7.880940 14.986915 8.419066 0.022464 -0.011492 -0.008530 df S 13.136694 29.039283 17.811464 0.021790 -0.009321 0.008186 df Au 10.590013 12.152287 18.941390 0.002701 0.001446 -0.010839 df Au 10.904077 12.252895 7.270242 -0.000501 0.003255 0.012118 df Au 17.192282 29.401484 19.018247 0.000254 -0.002943 -0.011287 df Au 17.264617 29.390863 7.404332 0.000464 -0.003097 0.011148 df Au 28.671516 15.131376 19.226072 -0.002499 -0.001559 -0.012406 df Au 28.758572 15.197284 7.437620 -0.002557 -0.002450 0.012264 df Au 20.542670 9.147220 6.768955 -0.001685 0.002806 0.000439 df S 21.119600 5.450635 8.913421 -0.001438 0.004034 0.002464 df Au 21.073756 5.422803 13.210379 -0.000472 0.003987 0.000306 df Au 20.444888 9.009277 19.701201 -0.001332 0.007167 -0.000482 df S 21.034705 5.350807 17.504687 0.000277 0.004037 -0.002285 df Au 26.419718 25.078316 7.049122 -0.001334 -0.008715 0.003055 df S 29.341301 27.462206 9.125797 -0.003809 -0.003283 -0.001862 df Au 29.310208 27.528507 13.438286 -0.002804 -0.003095 -0.000082 df Au 26.428368 25.074037 19.819678 -0.000669 -0.000118 -0.002326 df S 29.340491 27.465564 17.753486 -0.005309 -0.003725 -0.001087 df Au 9.908520 22.444306 6.696617 0.001881 0.000742 0.002237 df S 6.340938 23.720606 8.725995 0.005908 -0.002842 0.000952 df Au 6.244048 23.734785 13.039660 0.002854 -0.000738 0.000098 df Au 9.610745 22.416855 19.546871 0.004732 -0.003567 -0.001968 df S 6.157363 23.736035 17.353091 0.005675 -0.003214 -0.000365 df Au 18.972890 18.818946 13.205660 0.001062 -0.000994 -0.004204 df C 5.545821 16.441133 6.344137 -0.003804 -0.003417 0.004471 df C 13.780188 6.190698 6.511968 0.004008 0.002474 0.006158 df C 5.317546 16.304601 19.790733 0.002989 0.003278 -0.006934 df C 13.557667 6.112232 19.774176 0.003814 0.002132 -0.006056 df C 3.256744 24.772719 18.867275 0.003064 -0.000446 0.002806 df C 3.502407 24.737739 7.087534 0.002809 -0.000550 -0.002624 df C 14.491870 20.706511 2.105213 0.005342 -0.001597 0.006472 df C 14.288921 20.732334 24.280445 -0.005268 -0.000786 -0.000729 df C 10.466565 29.803311 19.832309 -0.000215 -0.003993 -0.006639 df C 23.400568 31.901924 19.911728 0.001314 -0.004666 -0.006710 df C 23.503920 31.919124 6.629620 0.001223 -0.004346 0.006809 df C 10.563302 29.815145 6.547457 -0.000278 -0.004679 0.006346 df C 22.381441 22.334680 2.291718 0.031863 -0.000757 -0.009232 df C 31.659191 29.417548 7.520119 -0.002257 -0.002520 -0.002852 df C 31.693155 29.404486 19.331641 -0.002550 -0.001996 0.002827 df C 22.593320 21.887009 24.353271 -0.005740 -0.003404 -0.006543 df C 32.475272 20.700151 20.074920 -0.003328 0.001872 -0.006562 df C 27.729966 8.410522 20.025730 0.004500 -0.001877 -0.004702 df C 27.847766 8.467348 6.567263 0.004809 -0.002038 0.004908 df C 32.505521 20.768944 6.651762 -0.004434 0.002059 0.006094 df C 19.935628 14.025914 2.131125 -0.004149 0.004955 0.006865 df C 21.551594 2.512315 7.208032 0.000230 0.000241 0.007153 df C 21.491475 2.402343 19.184395 -0.000622 0.000362 -0.006963 df C 19.729885 14.001646 24.369460 0.000832 -0.003893 -0.001027 df H 4.800647 15.007687 5.045989 -0.000126 0.000226 0.000015 df H 6.328420 18.054664 5.302273 -0.000334 0.000595 0.001026 df H 4.048919 17.104458 7.615033 0.000262 -0.000411 0.000877 df H 12.093823 4.977197 6.547895 -0.000204 0.000058 0.002176 df H 15.368359 5.105636 7.285263 -0.002355 -0.003688 -0.000560 df H 14.147825 6.796927 4.565603 -0.003078 -0.000419 -0.000743 df H 5.937270 16.451837 21.761724 -0.000883 -0.002705 0.000380 df H 3.768259 14.927461 19.652368 0.000141 -0.000003 -0.002175 df H 4.627193 18.125447 19.079794 -0.004377 -0.001424 0.000799 df H 15.203251 5.073949 19.058995 -0.002053 -0.003771 0.000437 df H 11.889630 4.887351 19.588367 0.000008 0.000110 -0.002242 df H 13.803872 6.650947 21.758928 -0.003124 -0.000182 -0.000008 df H 3.501520 24.655588 20.919412 -0.000738 0.000133 0.000075 df H 1.694434 23.553775 18.258938 0.000118 0.000637 -0.001457 df H 2.856975 26.725343 18.298857 -0.000367 -0.000728 -0.001619 df H 1.929330 23.499960 7.626332 0.000212 0.000618 0.001397 df H 3.836918 24.628427 5.048344 -0.000712 0.000222 0.000056 df H 3.060218 26.685664 7.640808 -0.000280 -0.000644 0.001514 df H 13.178815 19.360055 1.232595 -0.001219 0.000948 0.000830 df H 16.436616 20.034786 1.884697 -0.000417 0.000666 -0.002993 df H 14.294230 22.562906 1.200944 -0.001044 0.000326 0.000753 df H 15.972262 21.920852 24.507943 0.000793 -0.001398 -0.001934 df H 14.768547 18.759708 24.696576 0.000874 0.000093 -0.001523 df H 12.766974 21.377731 25.523854 0.000855 -0.000387 0.000848 df H 10.802954 29.313465 21.816895 0.001316 0.002562 0.000122 df H 8.751983 28.887038 19.112865 -0.002163 0.003519 0.000762 df H 10.231019 31.859397 19.654604 0.000060 -0.000030 -0.002335 df H 22.963558 33.930169 19.797386 -0.000096 0.000187 -0.002244 df H 25.326340 31.615634 19.200454 0.000867 0.004444 0.000703 df H 23.219795 31.267874 21.875688 -0.001903 0.002276 0.000557 df H 23.062328 33.943307 6.783503 -0.000172 0.000206 0.002216 df H 23.361856 31.329131 4.648894 -0.002009 0.001967 -0.000269 df H 25.416404 31.618467 7.370333 0.000856 0.004427 -0.000792 df H 8.834381 28.924846 7.265661 -0.002081 0.003679 -0.000645 df H 10.918567 29.290518 4.575116 0.001275 0.002720 -0.000218 df H 10.339311 31.876139 6.683127 0.000136 0.000057 0.002204 df H 23.013503 20.972135 0.867538 -0.006358 -0.003297 0.000662 df H 21.947750 24.212249 1.518247 -0.014247 -0.003295 -0.001871 df H 20.504543 21.722995 2.958047 0.000066 0.003827 0.005524 df H 31.426837 29.182961 5.476757 0.000543 0.000578 -0.000008 df H 33.557112 28.818881 8.103913 -0.000266 0.000559 0.001541 df H 31.377655 31.400869 8.055151 0.000733 -0.000521 0.001707 df H 31.434516 31.383332 18.768933 0.000795 -0.000566 -0.001705 df H 33.583709 28.778005 18.755046 -0.000335 0.000694 -0.001580 df H 31.461820 29.202153 21.378853 0.000617 0.000357 0.000159 df H 21.008057 20.566213 24.517554 0.000618 0.000535 0.002851 df H 22.121007 23.678489 25.286179 0.001483 0.000755 -0.000624 df H 24.286891 21.078204 25.237796 0.001222 0.001581 -0.000528 df H 32.572080 22.638863 19.347112 0.004270 0.000059 0.000699 df H 34.375453 19.867283 19.961464 0.000132 -0.000130 -0.002227 df H 31.823758 20.668529 22.040897 0.001466 -0.002262 0.000272 df H 27.887075 6.786944 18.746137 0.000507 0.000808 -0.000761 df H 25.945215 8.294823 21.077306 -0.000433 -0.000539 -0.000800 df H 29.350604 8.466595 21.316868 -0.000165 -0.000074 0.000092 df H 27.991443 6.841418 7.844886 0.000450 0.000855 0.000715 df H 29.489144 8.536598 5.303147 -0.000193 -0.000047 -0.000028 df H 26.081209 8.343283 5.486331 -0.000560 -0.000507 0.000827 df H 32.631321 22.691251 7.416636 0.004313 -0.000114 -0.000700 df H 31.790625 20.774004 4.708003 0.002020 -0.002232 -0.000631 df H 34.408237 19.934192 6.686733 0.000351 -0.000169 0.002402 df H 21.766948 13.493580 1.315448 -0.000061 -0.001364 0.000782 df H 19.660330 16.069008 1.947810 0.000230 -0.000733 -0.003349 df H 18.414613 13.017374 1.148206 0.000536 -0.001270 0.000659 df H 19.912533 2.186165 5.980130 0.000687 0.001248 -0.001496 df H 21.756650 0.953892 8.553850 0.000047 -0.000817 -0.001228 df H 23.246939 2.657219 6.020713 -0.000970 0.000922 -0.001559 df H 23.198245 2.538712 20.355895 -0.000923 0.000946 0.001519 df H 21.684184 0.852051 17.826946 0.000192 -0.000905 0.001217 df H 19.863100 2.070559 20.424884 0.000651 0.001173 0.001546 df H 21.205480 15.430779 24.638954 -0.001052 0.000942 -0.001746 df H 20.027803 12.396735 25.641073 -0.000527 0.000679 0.000819 df H 17.868175 14.847112 24.706090 0.000456 0.000795 -0.001622 df binding energy -20.2662640Ha -551.47334eV -12717.527kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.2521119Ha Electrostatic = -7.5312173Ha Exchange-correlation = 7.5821162Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3709732Ha ===================== Total DFT-D energy = -18978.4486740Ha Total Energy Binding E Time Iter Ef -18978.448674Ha -20.2662640Ha 3.7m 15 Df binding energy extrapolated to T=0K -20.2662639 Ha -551.47334 eV Evaluating last optimization step: Predicted energy change = -0.026300 Ha Actual energy change = -0.024952 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.534018 10.480280 9.431961 2 S 7.035707 11.042731 11.115304 3 Au 8.677394 10.541383 4.592476 4 S 7.269706 11.123488 2.869693 5 Au 9.523984 12.993253 6.999566 6 Au 11.724858 14.087703 8.392968 7 Au 7.096585 13.328481 5.603285 8 Au 7.652716 8.067679 6.986539 9 Au 5.580529 9.435551 8.339537 10 Au 8.609627 5.786521 5.609609 11 Au 12.335514 11.888830 7.034237 12 Au 14.345451 10.853885 8.445860 13 Au 11.737917 14.074764 5.629536 14 Au 14.384461 10.862121 5.693518 15 Au 7.196545 11.049251 6.974443 16 S 4.110967 7.983459 9.374637 17 S 16.216885 9.943043 4.634356 18 Au 12.872791 8.890119 7.043197 19 Au 11.157264 10.901703 9.411205 20 S 12.292989 11.910555 11.140325 21 Au 11.340050 10.938907 4.559355 22 S 12.816417 11.620853 2.746364 23 Au 12.714595 6.424211 8.409252 24 S 11.223051 16.066573 4.580597 25 S 11.188991 16.083906 9.422524 26 Au 10.509804 7.014446 7.013704 27 S 14.725908 5.911332 9.506642 28 Au 12.736539 6.440073 5.641877 29 S 14.761609 5.939180 4.569485 30 S 16.162235 9.928210 9.524331 31 Au 8.569612 5.780839 8.365884 32 S 6.833175 4.658342 9.386633 33 S 6.891222 4.658775 4.558138 34 S 6.986604 15.386121 4.560437 35 Au 10.229879 8.415532 9.462174 36 S 10.499861 6.865318 11.168146 37 Au 10.321381 8.469489 4.596190 38 S 10.507016 6.958972 2.874285 39 Au 7.077391 13.325747 8.358192 40 Au 5.597098 9.414069 5.580826 41 S 4.170414 7.930734 4.455178 42 S 6.951639 15.366927 9.425421 43 Au 5.603994 6.430713 10.023352 44 Au 5.770189 6.483953 3.847247 45 Au 9.097764 15.558595 10.064023 46 Au 9.136042 15.552975 3.918204 47 Au 15.172313 8.007179 10.173999 48 Au 15.218381 8.042056 3.935819 49 Au 10.870713 4.840500 3.581977 50 S 11.176011 2.884352 4.716779 51 Au 11.151751 2.869624 6.990632 52 Au 10.818969 4.767504 10.425427 53 S 11.131087 2.831525 9.263081 54 Au 13.980713 13.270873 3.730235 55 S 15.526748 14.532374 4.829164 56 Au 15.510294 14.567458 7.111235 57 Au 13.985290 13.268609 10.488122 58 S 15.526319 14.534151 9.394740 59 Au 5.243363 11.877015 3.543697 60 S 3.355480 12.552404 4.617598 61 Au 3.304208 12.559907 6.900291 62 Au 5.085787 11.862489 10.343759 63 S 3.258336 12.560569 9.182860 64 Au 10.040021 9.958557 6.988134 65 C 2.934722 8.700273 3.357173 66 C 7.292161 3.275976 3.445985 67 C 2.813924 8.628023 10.472805 68 C 7.174408 3.234454 10.464043 69 C 1.723394 13.109159 9.984132 70 C 1.853394 13.090648 3.750561 71 C 7.668767 10.957414 1.114031 72 C 7.561372 10.971079 12.848658 73 C 5.538668 15.771233 10.494806 74 C 12.383047 16.881771 10.536832 75 C 12.437739 16.890873 3.508244 76 C 5.589859 15.777495 3.464765 77 C 11.843749 11.819004 1.212725 78 C 16.753322 15.567096 3.979476 79 C 16.771295 15.560184 10.229864 80 C 11.955870 11.582106 12.887196 81 C 17.185174 10.954048 10.623190 82 C 14.674066 4.450656 10.597160 83 C 14.736403 4.480727 3.475246 84 C 17.201181 10.990452 3.519961 85 C 10.549480 7.422194 1.127743 86 C 11.404612 1.329460 3.814326 87 C 11.372799 1.271265 10.151944 88 C 10.440605 7.409352 12.895763 89 H 2.540393 7.941726 2.670222 90 H 3.348855 9.554117 2.805842 91 H 2.142596 9.051289 4.029702 92 H 6.399776 2.633819 3.464997 93 H 8.132585 2.701786 3.855195 94 H 7.486707 3.596779 2.416013 95 H 3.141868 8.705937 11.515808 96 H 1.994077 7.899272 10.399585 97 H 2.448605 9.591574 10.096592 98 H 8.045214 2.685018 10.085586 99 H 6.291721 2.586275 10.365717 100 H 7.304694 3.519529 11.514329 101 H 1.852925 13.047175 11.070076 102 H 0.896656 12.464121 9.662214 103 H 1.511846 14.142443 9.683338 104 H 1.020957 12.435643 4.035681 105 H 2.030410 13.032802 2.671469 106 H 1.619398 14.121445 4.043341 107 H 6.973929 10.244900 0.652261 108 H 8.697882 10.601952 0.997339 109 H 7.564181 11.939776 0.635512 110 H 8.452157 11.600015 12.969045 111 H 7.815179 9.927210 13.068865 112 H 6.755992 11.312608 13.506642 113 H 5.716677 15.512018 11.545004 114 H 4.631350 15.286362 10.114092 115 H 5.414022 16.859267 10.400768 116 H 12.151792 17.955072 10.476326 117 H 13.402122 16.730273 10.160443 118 H 12.287387 16.546246 11.576116 119 H 12.204058 17.962025 3.589675 120 H 12.362562 16.578662 2.460089 121 H 13.449782 16.731772 3.900212 122 H 4.674953 15.306369 3.844822 123 H 5.777857 15.499875 2.421047 124 H 5.471328 16.868127 3.536559 125 H 12.178221 11.097976 0.459081 126 H 11.614249 12.812570 0.803422 127 H 10.850537 11.495314 1.565331 128 H 16.630366 15.442958 2.898175 129 H 17.757659 15.250295 4.288406 130 H 16.604340 16.616624 4.262602 131 H 16.634429 16.607344 9.932092 132 H 17.771734 15.228664 9.924743 133 H 16.648878 15.453114 11.313202 134 H 11.116985 10.883171 12.974131 135 H 11.705933 12.530117 13.380870 136 H 12.852069 11.154105 13.355267 137 H 17.236402 11.979970 10.238051 138 H 18.190706 10.513314 10.563152 139 H 16.840408 10.937314 11.663541 140 H 14.757205 3.591496 9.920029 141 H 13.729616 4.389431 11.153630 142 H 15.531671 4.480329 11.280401 143 H 14.812434 3.620323 4.151335 144 H 15.604983 4.517373 2.806305 145 H 13.801581 4.415075 2.903242 146 H 17.267751 12.007693 3.924715 147 H 16.822874 10.993129 2.491368 148 H 18.208055 10.548720 3.538467 149 H 11.518573 7.140495 0.696105 150 H 10.403799 8.503353 1.030736 151 H 9.744594 6.888497 0.607605 152 H 10.537259 1.156869 3.164548 153 H 11.513123 0.504778 4.526503 154 H 12.301750 1.406140 3.186024 155 H 12.275983 1.343429 10.771876 156 H 11.474776 0.450886 9.433614 157 H 10.511100 1.095693 10.808383 158 H 11.221457 8.165617 13.038373 159 H 10.598257 6.560069 13.568671 160 H 9.455431 7.856753 13.073900 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.041637 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 17.751078 Norm of Displacement of Delocalized Coordinates: 0.283459 Norm of Displacement of Cartesian Coordinates: 17.704265 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -18978.4486740 -0.0249523 0.050253 0.037905 Step 8 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.249523E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.502530E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.379047E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 2 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 3 Torsion 0.70 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 -18978.085855Ha -19.9034453Ha 1.39E-02 3.8m 1 Ef -18978.079528Ha -19.8971184Ha 1.09E-02 3.8m 2 Ef -18978.086318Ha -19.9039076Ha 2.10E-03 3.8m 3 Ef -18978.085793Ha -19.9033826Ha 1.05E-03 3.8m 4 Ef -18978.085696Ha -19.9032856Ha 6.68E-04 3.9m 5 Ef -18978.085674Ha -19.9032641Ha 4.83E-04 3.9m 6 Ef -18978.085675Ha -19.9032650Ha 7.99E-05 3.9m 7 Ef -18978.085687Ha -19.9032768Ha 3.96E-05 3.9m 8 Ef -18978.085691Ha -19.9032808Ha 1.68E-05 3.9m 9 Ef -18978.085692Ha -19.9032823Ha 1.01E-05 4.0m 10 Ef -18978.085693Ha -19.9032834Ha 6.05E-06 4.0m 11 Ef -18978.085695Ha -19.9032848Ha 2.18E-06 4.0m 12 Ef -18978.085695Ha -19.9032852Ha 1.10E-06 4.0m 13 Ef -18978.085695Ha -19.9032854Ha 6.66E-07 4.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14796Ha -4.026eV Energy of Lowest Unoccupied Molecular Orbital: -0.11837Ha -3.221eV 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 16.125617 19.805464 17.823193 0.011887 -0.004420 0.006833 df S 13.292186 20.869460 21.007200 -0.004005 0.008696 -0.008214 df Au 16.396934 19.920432 8.677168 0.008226 -0.006547 -0.006969 df S 13.732353 21.022653 5.418161 -0.003724 -0.001016 0.009161 df Au 17.998787 24.553283 13.225647 -0.001698 0.010339 -0.000256 df Au 22.161061 26.624120 15.859583 -0.001805 0.001161 -0.006221 df Au 13.407912 25.188231 10.585782 0.001769 0.002149 0.005517 df Au 14.461578 15.245034 13.202910 -0.007819 -0.006857 0.000149 df Au 10.542211 17.832497 15.760250 0.000098 -0.001941 -0.005289 df Au 16.270790 10.929914 10.600318 -0.002993 -0.000164 0.005478 df Au 23.312140 22.465736 13.291790 0.009236 0.006031 0.000726 df Au 27.112757 20.512145 15.961244 0.003174 -0.003217 -0.006683 df Au 22.185895 26.598100 10.634826 -0.002715 0.004813 0.007553 df Au 27.186306 20.526598 10.757406 -0.000019 -0.001634 0.005040 df Au 13.599745 20.880023 13.178790 -0.010243 0.004683 0.000724 df S 7.761858 15.089891 17.724223 0.021910 -0.007904 0.007192 df S 30.650181 18.791409 8.746160 -0.017636 -0.013257 -0.005643 df Au 24.326880 16.798163 13.309880 0.008684 -0.003461 -0.000273 df Au 21.086766 20.602410 17.785041 -0.010819 -0.007429 0.007856 df S 23.234730 22.510135 21.058207 0.004381 0.000122 -0.009902 df Au 21.432227 20.670194 8.615244 -0.015647 -0.014272 0.002028 df S 24.217074 21.959371 5.187178 -0.000826 0.022568 0.008999 df Au 24.027654 12.134886 15.893041 -0.001847 0.001746 -0.005716 df S 21.215002 30.365475 8.646501 -0.016153 -0.016401 -0.008087 df S 21.150524 30.399789 17.810755 -0.017401 -0.016067 0.007556 df Au 19.860970 13.253630 13.254709 -0.000958 -0.008506 -0.000816 df S 27.826075 11.161860 17.974796 -0.001616 0.023895 0.008690 df Au 24.069032 12.164030 10.661438 -0.001292 0.001333 0.005817 df S 27.892925 11.213121 8.625968 -0.001867 0.024606 -0.008920 df S 30.548416 18.764460 18.006951 -0.018510 -0.012445 0.007047 df Au 16.194707 10.919758 15.811318 -0.003653 -0.000548 -0.006049 df S 12.912655 8.795872 17.746957 -0.002788 0.023589 0.008164 df S 13.023588 8.795856 8.605919 -0.002398 0.022478 -0.006490 df S 13.197691 29.078713 8.608473 0.021057 -0.009077 -0.007134 df Au 19.332133 15.900995 17.881074 -0.000481 0.012796 0.005381 df S 19.842173 12.969695 21.107873 0.001249 -0.006971 -0.007509 df Au 19.505356 16.000898 8.684333 -0.004492 0.011757 -0.006395 df S 19.856549 13.142294 5.426785 0.005942 -0.001951 0.009566 df Au 13.371698 25.183616 15.794182 0.002098 0.003378 -0.005641 df Au 10.574047 17.791200 10.544829 0.001816 0.000648 0.006007 df S 7.876214 14.992409 8.409318 0.021758 -0.011068 -0.008263 df S 13.131840 29.043313 17.816613 0.021103 -0.009174 0.007957 df Au 10.587151 12.150968 18.948543 0.002653 0.001452 -0.010320 df Au 10.902005 12.250143 7.264552 -0.000306 0.003173 0.011507 df Au 17.193207 29.405804 19.022604 0.000258 -0.002903 -0.010734 df Au 17.265296 29.394160 7.395867 0.000451 -0.003061 0.010598 df Au 28.675001 15.128896 19.232646 -0.002521 -0.001426 -0.011792 df Au 28.760105 15.193318 7.430178 -0.002565 -0.002264 0.011633 df Au 20.544625 9.135841 6.767807 -0.001665 0.002528 0.000352 df S 21.122529 5.434642 8.910800 -0.001413 0.003831 0.002319 df Au 21.076937 5.399358 13.211256 -0.000432 0.003745 0.000289 df Au 20.445599 8.999720 19.703750 -0.001272 0.006650 -0.000402 df S 21.035652 5.336131 17.509351 0.000314 0.003835 -0.002165 df Au 26.422031 25.081403 7.048948 -0.001138 -0.008229 0.002985 df S 29.346459 27.469874 9.125873 -0.003530 -0.003001 -0.001843 df Au 29.317692 27.538219 13.440930 -0.002803 -0.003048 -0.000077 df Au 26.436699 25.078062 19.825287 -0.000513 -0.000009 -0.002181 df S 29.352778 27.472068 17.758620 -0.005007 -0.003475 -0.001011 df Au 9.899379 22.447590 6.694016 0.001700 0.000828 0.002065 df S 6.327625 23.725366 8.723976 0.005585 -0.002722 0.000892 df Au 6.227911 23.740835 13.039976 0.002749 -0.000687 0.000101 df Au 9.601389 22.421518 19.550691 0.004305 -0.003404 -0.001839 df S 6.143975 23.741943 17.355910 0.005324 -0.003114 -0.000370 df Au 18.973466 18.818070 13.205320 0.001044 -0.000989 -0.004150 df C 5.556472 16.452636 6.320066 -0.003907 -0.003296 0.004443 df C 13.796370 6.192544 6.495559 0.003730 0.002211 0.006068 df C 5.323965 16.321023 19.809361 0.002644 0.003069 -0.006809 df C 13.571781 6.114710 19.793166 0.003490 0.001809 -0.005959 df C 3.243463 24.776681 18.873292 0.002896 -0.000350 0.002635 df C 3.489937 24.741442 7.081927 0.002646 -0.000526 -0.002510 df C 14.482830 20.707933 2.098099 0.005118 -0.001468 0.006110 df C 14.283411 20.740335 24.285023 -0.005089 -0.000912 -0.000650 df C 10.462881 29.791589 19.847102 -0.000330 -0.003551 -0.006521 df C 23.411556 31.890717 19.925648 0.001327 -0.004164 -0.006569 df C 23.515124 31.906534 6.610373 0.001223 -0.003835 0.006697 df C 10.559746 29.802740 6.528435 -0.000389 -0.004212 0.006290 df C 22.370776 22.357310 2.296589 0.030692 -0.001197 -0.009029 df C 31.661473 29.425944 7.515480 -0.002136 -0.002440 -0.002718 df C 31.706842 29.407714 19.340096 -0.002431 -0.001918 0.002703 df C 22.598132 21.887741 24.360574 -0.005520 -0.003167 -0.006208 df C 32.465910 20.710505 20.092994 -0.002956 0.001762 -0.006416 df C 27.715668 8.411488 20.049492 0.004389 -0.002003 -0.004660 df C 27.832186 8.466454 6.544665 0.004689 -0.002160 0.004864 df C 32.492193 20.778631 6.629807 -0.004073 0.001932 0.006103 df C 19.941684 14.017331 2.124707 -0.004114 0.004708 0.006467 df C 21.554463 2.497451 7.201513 0.000254 0.000185 0.006834 df C 21.492534 2.389258 19.193825 -0.000623 0.000302 -0.006639 df C 19.731964 13.992611 24.375597 0.000773 -0.003688 -0.000984 df H 4.814946 15.019715 5.019195 -0.000127 0.000229 0.000008 df H 6.350429 18.062111 5.280396 -0.000366 0.000586 0.000987 df H 4.053694 17.122249 7.580552 0.000255 -0.000407 0.000811 df H 12.115994 4.970499 6.517430 -0.000195 -0.000007 0.002041 df H 15.388024 5.115528 7.273017 -0.002192 -0.003498 -0.000498 df H 14.172053 6.809269 4.554097 -0.003020 -0.000436 -0.000777 df H 5.955575 16.474163 21.776142 -0.000900 -0.002677 0.000433 df H 3.766787 14.951496 19.685345 0.000066 -0.000003 -0.002079 df H 4.643575 18.143668 19.093428 -0.004132 -0.001298 0.000738 df H 15.220653 5.084593 19.073864 -0.001910 -0.003566 0.000380 df H 11.908820 4.880962 19.621635 0.000032 0.000027 -0.002126 df H 13.826429 6.663341 21.774307 -0.003062 -0.000204 0.000038 df H 3.492475 24.657891 20.924908 -0.000688 0.000112 0.000085 df H 1.680675 23.556997 18.267715 0.000091 0.000625 -0.001381 df H 2.841947 26.729931 18.308358 -0.000390 -0.000708 -0.001532 df H 1.915793 23.503650 7.617732 0.000171 0.000610 0.001333 df H 3.828936 24.630354 5.043551 -0.000668 0.000223 0.000067 df H 3.046765 26.690204 7.631620 -0.000296 -0.000605 0.001440 df H 13.171130 19.360224 1.225330 -0.001176 0.000934 0.000740 df H 16.427821 20.035041 1.882653 -0.000376 0.000643 -0.002788 df H 14.287076 22.563371 1.191468 -0.001027 0.000305 0.000654 df H 15.964764 21.931266 24.515708 0.000813 -0.001363 -0.001810 df H 14.762582 18.768997 24.708038 0.000867 0.000079 -0.001419 df H 12.757332 21.387830 25.522475 0.000819 -0.000348 0.000809 df H 10.803411 29.290668 21.828345 0.001274 0.002500 0.000152 df H 8.753707 28.868494 19.123550 -0.002068 0.003296 0.000691 df H 10.217381 31.847465 19.682579 0.000001 -0.000006 -0.002178 df H 22.984737 33.921699 19.825213 -0.000051 0.000176 -0.002129 df H 25.334403 31.595236 19.210100 0.000834 0.004192 0.000631 df H 23.229656 31.243861 21.885254 -0.001861 0.002247 0.000597 df H 23.084057 33.933740 6.750945 -0.000126 0.000195 0.002081 df H 23.372326 31.304449 4.633291 -0.001949 0.001959 -0.000317 df H 25.424522 31.596409 7.355413 0.000828 0.004157 -0.000715 df H 8.835823 28.905750 7.250427 -0.001986 0.003438 -0.000579 df H 10.919443 29.267089 4.559769 0.001226 0.002655 -0.000260 df H 10.326228 31.863349 6.651162 0.000082 0.000078 0.002020 df H 23.006182 21.008319 0.860898 -0.006150 -0.003383 0.000666 df H 21.963002 24.249742 1.546399 -0.013672 -0.002773 -0.001681 df H 20.488287 21.747235 2.947340 -0.000035 0.003531 0.005169 df H 31.424679 29.187298 5.473041 0.000515 0.000556 -0.000012 df H 33.561248 28.829184 8.095353 -0.000220 0.000547 0.001476 df H 31.379141 31.410211 8.046584 0.000734 -0.000479 0.001625 df H 31.449366 31.388247 18.782710 0.000798 -0.000520 -0.001635 df H 33.597767 28.780953 18.764971 -0.000292 0.000686 -0.001505 df H 31.472980 29.200600 21.386614 0.000587 0.000341 0.000166 df H 21.011973 20.566735 24.516994 0.000571 0.000480 0.002683 df H 22.123664 23.677056 25.296448 0.001442 0.000711 -0.000535 df H 24.289468 21.075662 25.246335 0.001183 0.001540 -0.000441 df H 32.553963 22.648130 19.361048 0.004035 0.000069 0.000640 df H 34.370611 19.886577 19.993269 0.000199 -0.000085 -0.002112 df H 31.802242 20.680574 22.055010 0.001474 -0.002195 0.000294 df H 27.869570 6.779537 18.780091 0.000551 0.000737 -0.000708 df H 25.928925 8.307753 21.098977 -0.000411 -0.000540 -0.000777 df H 29.334246 8.469799 21.343153 -0.000170 -0.000065 0.000105 df H 27.973491 6.832473 7.812318 0.000486 0.000784 0.000653 df H 29.470950 8.537720 5.277212 -0.000201 -0.000038 -0.000051 df H 26.063131 8.353855 5.466572 -0.000524 -0.000520 0.000808 df H 32.609732 22.699978 7.398552 0.004084 -0.000087 -0.000647 df H 31.762101 20.784637 4.691640 0.002044 -0.002195 -0.000693 df H 34.399106 19.953611 6.648828 0.000375 -0.000079 0.002205 df H 21.773697 13.487191 1.309168 -0.000075 -0.001333 0.000686 df H 19.666914 16.061326 1.948715 0.000205 -0.000668 -0.003127 df H 18.420922 13.012075 1.138051 0.000546 -0.001245 0.000575 df H 19.914883 2.170359 5.974625 0.000660 0.001182 -0.001456 df H 21.759233 0.940246 8.548807 0.000037 -0.000748 -0.001157 df H 23.250652 2.641681 6.015467 -0.000929 0.000864 -0.001515 df H 23.200016 2.525447 20.364204 -0.000877 0.000894 0.001479 df H 21.685131 0.839739 17.835421 0.000180 -0.000846 0.001146 df H 19.863561 2.056864 20.433210 0.000636 0.001110 0.001497 df H 21.208758 15.419753 24.649888 -0.001024 0.000936 -0.001629 df H 20.030805 12.383045 25.641139 -0.000505 0.000634 0.000784 df H 17.870615 14.836946 24.717605 0.000443 0.000798 -0.001501 df binding energy -20.2738246Ha -551.67907eV -12722.271kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.2149854Ha Electrostatic = -7.5640967Ha Exchange-correlation = 7.5698743Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3705392Ha ===================== Total DFT-D energy = -18978.4562347Ha Total Energy Binding E Time Iter Ef -18978.456235Ha -20.2738246Ha 4.1m 15 Df binding energy extrapolated to T=0K -20.2738246 Ha -551.67907 eV Evaluating last optimization step: Predicted energy change = -0.041637 Ha Actual energy change = -0.007561 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.533309 10.480600 9.431627 2 S 7.033922 11.043643 11.116532 3 Au 8.676884 10.541439 4.591760 4 S 7.266848 11.124709 2.867167 5 Au 9.524548 12.993038 6.998711 6 Au 11.727129 14.088877 8.392530 7 Au 7.095161 13.329038 5.601754 8 Au 7.652738 8.067325 6.986679 9 Au 5.578698 9.436551 8.339965 10 Au 8.610131 5.783862 5.609447 11 Au 12.336253 11.888356 7.033712 12 Au 14.347453 10.854560 8.446326 13 Au 11.740270 14.075108 5.627707 14 Au 14.386374 10.862208 5.692574 15 Au 7.196675 11.049232 6.973915 16 S 4.107399 7.985226 9.379255 17 S 16.219377 9.943985 4.628268 18 Au 12.873230 8.889205 7.043285 19 Au 11.158636 10.902326 9.411438 20 S 12.295289 11.911850 11.143523 21 Au 11.341446 10.938196 4.558991 22 S 12.815124 11.620399 2.744936 23 Au 12.714887 6.421505 8.410235 24 S 11.226496 16.068718 4.575531 25 S 11.192375 16.086875 9.425046 26 Au 10.509973 7.013519 7.014090 27 S 14.724925 5.906602 9.511852 28 Au 12.736783 6.436927 5.641790 29 S 14.760300 5.933728 4.564666 30 S 16.165526 9.929725 9.528868 31 Au 8.569870 5.778487 8.366989 32 S 6.833083 4.654575 9.391285 33 S 6.891786 4.654566 4.554056 34 S 6.983917 15.387792 4.555408 35 Au 10.230124 8.414444 9.462257 36 S 10.500026 6.863267 11.169806 37 Au 10.321790 8.467311 4.595551 38 S 10.507633 6.954602 2.871731 39 Au 7.075998 13.326596 8.357921 40 Au 5.595545 9.414698 5.580083 41 S 4.167913 7.933641 4.450020 42 S 6.949071 15.369060 9.428146 43 Au 5.602479 6.430015 10.027137 44 Au 5.769093 6.482497 3.844236 45 Au 9.098253 15.560881 10.066328 46 Au 9.136401 15.554720 3.913724 47 Au 15.174157 8.005867 10.177478 48 Au 15.219192 8.039958 3.931881 49 Au 10.871747 4.834479 3.581369 50 S 11.177561 2.875889 4.715393 51 Au 11.153435 2.857217 6.991096 52 Au 10.819345 4.762447 10.426775 53 S 11.131588 2.823759 9.265549 54 Au 13.981937 13.272507 3.730143 55 S 15.529477 14.536431 4.829204 56 Au 15.514255 14.572598 7.112634 57 Au 13.989699 13.270739 10.491090 58 S 15.532821 14.537592 9.397457 59 Au 5.238526 11.878753 3.542321 60 S 3.348435 12.554923 4.616529 61 Au 3.295668 12.563109 6.900458 62 Au 5.080836 11.864956 10.345780 63 S 3.251252 12.563695 9.184352 64 Au 10.040326 9.958094 6.987954 65 C 2.940358 8.706360 3.344435 66 C 7.300725 3.276953 3.437302 67 C 2.817321 8.636713 10.482663 68 C 7.181877 3.235765 10.474092 69 C 1.716367 13.111255 9.987316 70 C 1.846795 13.092607 3.747594 71 C 7.663984 10.958166 1.110266 72 C 7.558455 10.975313 12.851081 73 C 5.536718 15.765030 10.502634 74 C 12.388862 16.875841 10.544199 75 C 12.443668 16.884211 3.498059 76 C 5.587977 15.770931 3.454699 77 C 11.838105 11.830979 1.215302 78 C 16.754530 15.571539 3.977021 79 C 16.778538 15.561892 10.234338 80 C 11.958416 11.582494 12.891061 81 C 17.180220 10.959527 10.632754 82 C 14.666500 4.451168 10.609734 83 C 14.728159 4.480254 3.463287 84 C 17.194128 10.995578 3.508343 85 C 10.552685 7.417652 1.124347 86 C 11.406130 1.321594 3.810877 87 C 11.373359 1.264341 10.156935 88 C 10.441706 7.404571 12.899010 89 H 2.547960 7.948091 2.656043 90 H 3.360502 9.558058 2.794265 91 H 2.145123 9.060704 4.011455 92 H 6.411508 2.630275 3.448875 93 H 8.142992 2.707021 3.848715 94 H 7.499527 3.603310 2.409924 95 H 3.151554 8.717751 11.523438 96 H 1.993298 7.911991 10.417036 97 H 2.457274 9.601215 10.103807 98 H 8.054423 2.690651 10.093454 99 H 6.301876 2.582894 10.383322 100 H 7.316631 3.526088 11.522467 101 H 1.848138 13.048394 11.072984 102 H 0.889375 12.465826 9.666858 103 H 1.503894 14.144871 9.688366 104 H 1.013794 12.437596 4.031130 105 H 2.026185 13.033822 2.668932 106 H 1.612279 14.123848 4.038479 107 H 6.969862 10.244989 0.648417 108 H 8.693228 10.602087 0.996257 109 H 7.560395 11.940022 0.630498 110 H 8.448189 11.605526 12.973154 111 H 7.812022 9.932125 13.074930 112 H 6.750889 11.317952 13.505912 113 H 5.716919 15.499954 11.551063 114 H 4.632262 15.276549 10.119747 115 H 5.406805 16.852953 10.415573 116 H 12.162999 17.950590 10.491051 117 H 13.406389 16.719479 10.165547 118 H 12.292605 16.533539 11.581178 119 H 12.215557 17.956962 3.572446 120 H 12.368102 16.565601 2.451832 121 H 13.454078 16.720099 3.892317 122 H 4.675716 15.296264 3.836761 123 H 5.778320 15.487477 2.412926 124 H 5.464405 16.861358 3.519644 125 H 12.174347 11.117124 0.455568 126 H 11.622320 12.832411 0.818319 127 H 10.841935 11.508141 1.559665 128 H 16.629224 15.445253 2.896208 129 H 17.759848 15.255747 4.283876 130 H 16.605126 16.621568 4.258069 131 H 16.642288 16.609945 9.939382 132 H 17.779173 15.230225 9.929995 133 H 16.654784 15.452292 11.317309 134 H 11.119057 10.883447 12.973834 135 H 11.707339 12.529358 13.386304 136 H 12.853433 11.152760 13.359785 137 H 17.226816 11.984874 10.245426 138 H 18.188144 10.523523 10.579982 139 H 16.829021 10.943689 11.671008 140 H 14.747941 3.587576 9.937996 141 H 13.720996 4.396274 11.165098 142 H 15.523014 4.482024 11.294310 143 H 14.802934 3.615589 4.134101 144 H 15.595355 4.517967 2.792580 145 H 13.792015 4.420670 2.892785 146 H 17.256327 12.012311 3.915145 147 H 16.807780 10.998756 2.482709 148 H 18.203223 10.558996 3.518408 149 H 11.522144 7.137114 0.692782 150 H 10.407283 8.499288 1.031216 151 H 9.747932 6.885694 0.602231 152 H 10.538502 1.148505 3.161636 153 H 11.514490 0.497557 4.523834 154 H 12.303715 1.397917 3.183248 155 H 12.276920 1.336409 10.776273 156 H 11.475277 0.444371 9.438098 157 H 10.511344 1.088446 10.812789 158 H 11.223191 8.159782 13.044159 159 H 10.599845 6.552825 13.568706 160 H 9.456722 7.851374 13.079993 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.040900 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 17.762713 Norm of Displacement of Delocalized Coordinates: 0.283459 Norm of Displacement of Cartesian Coordinates: 17.716542 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -18978.4562347 -0.0075607 0.047928 0.036896 Step 9 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.756066E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.479278E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.368963E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 2 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 3 Torsion 0.70 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 -18978.093727Ha -19.9113171Ha 1.39E-02 4.2m 1 Ef -18978.087364Ha -19.9049536Ha 1.08E-02 4.3m 2 Ef -18978.094156Ha -19.9117463Ha 2.09E-03 4.3m 3 Ef -18978.093630Ha -19.9112201Ha 1.04E-03 4.3m 4 Ef -18978.093534Ha -19.9111242Ha 6.68E-04 4.3m 5 Ef -18978.093512Ha -19.9111019Ha 4.80E-04 4.3m 6 Ef -18978.093512Ha -19.9111024Ha 7.98E-05 4.3m 7 Ef -18978.093524Ha -19.9111141Ha 3.95E-05 4.4m 8 Ef -18978.093528Ha -19.9111181Ha 1.68E-05 4.4m 9 Ef -18978.093530Ha -19.9111196Ha 1.01E-05 4.4m 10 Ef -18978.093531Ha -19.9111207Ha 6.04E-06 4.4m 11 Ef -18978.093532Ha -19.9111221Ha 2.18E-06 4.4m 12 Ef -18978.093533Ha -19.9111225Ha 1.10E-06 4.5m 13 Ef -18978.093533Ha -19.9111227Ha 6.68E-07 4.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14817Ha -4.032eV Energy of Lowest Unoccupied Molecular Orbital: -0.11855Ha -3.226eV 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 16.124153 19.806071 17.822483 0.011596 -0.004366 0.006615 df S 13.288946 20.871017 21.009994 -0.003558 0.008553 -0.007875 df Au 16.395813 19.920497 8.675503 0.008086 -0.006412 -0.006589 df S 13.726922 21.024845 5.412475 -0.003449 -0.001136 0.008790 df Au 17.999771 24.552946 13.223929 -0.001663 0.010178 -0.000250 df Au 22.165485 26.626677 15.858929 -0.001562 0.000897 -0.006158 df Au 13.404797 25.189486 10.582562 0.001630 0.001813 0.005460 df Au 14.461614 15.244187 13.203061 -0.007709 -0.006757 0.000142 df Au 10.538401 17.834260 15.761165 0.000205 -0.001609 -0.005244 df Au 16.271856 10.924348 10.599686 -0.002601 -0.000112 0.005414 df Au 23.313728 22.465024 13.290697 0.009080 0.005886 0.000679 df Au 27.116964 20.513652 15.962272 0.002954 -0.002913 -0.006629 df Au 22.190451 26.599141 10.631077 -0.002424 0.004506 0.007473 df Au 27.190382 20.526981 10.755322 -0.000234 -0.001341 0.004982 df Au 13.599755 20.879973 13.177678 -0.010098 0.004608 0.000706 df S 7.754558 15.092878 17.733264 0.021219 -0.007579 0.007027 df S 30.655864 18.793276 8.734509 -0.017056 -0.012814 -0.005470 df Au 24.327901 16.796392 13.309949 0.008557 -0.003417 -0.000280 df Au 21.089595 20.603760 17.785509 -0.010674 -0.007312 0.007489 df S 23.238984 22.512439 21.064989 0.004205 -0.000061 -0.009483 df Au 21.435107 20.668784 8.614298 -0.015209 -0.013905 0.001924 df S 24.214320 21.958451 5.184208 -0.001015 0.021992 0.008685 df Au 24.028501 12.129409 15.895028 -0.001980 0.001659 -0.005620 df S 21.221506 30.370399 8.636600 -0.015581 -0.015966 -0.007910 df S 21.156956 30.406087 17.815881 -0.016833 -0.015614 0.007342 df Au 19.861465 13.251558 13.255328 -0.000950 -0.008364 -0.000789 df S 27.824846 11.152564 17.984577 -0.001589 0.023053 0.008393 df Au 24.069818 12.157685 10.660974 -0.001414 0.001242 0.005720 df S 27.891153 11.202388 8.616858 -0.001855 0.023752 -0.008605 df S 30.555496 18.767492 18.015678 -0.017957 -0.011974 0.006885 df Au 16.195249 10.914835 15.813553 -0.003266 -0.000500 -0.005982 df S 12.912359 8.788113 17.756264 -0.002588 0.022826 0.007971 df S 13.024498 8.787034 8.597735 -0.002332 0.021731 -0.006270 df S 13.191974 29.082566 8.598732 0.020355 -0.008852 -0.006960 df Au 19.332709 15.898750 17.881246 -0.000458 0.012483 0.005152 df S 19.842492 12.965929 21.111571 0.001196 -0.006535 -0.007198 df Au 19.506218 15.996387 8.682779 -0.004394 0.011543 -0.006067 df S 19.857903 13.133840 5.421011 0.005953 -0.001682 0.009192 df Au 13.368640 25.185387 15.793775 0.001960 0.003028 -0.005600 df Au 10.570766 17.792254 10.543109 0.001800 0.000806 0.005891 df S 7.871033 14.997541 8.399419 0.021029 -0.010636 -0.008015 df S 13.126346 29.047959 17.821835 0.020389 -0.008965 0.007763 df Au 10.584225 12.149433 18.956017 0.002602 0.001464 -0.009798 df Au 10.899738 12.246950 7.258842 -0.000115 0.003100 0.010898 df Au 17.193820 29.410619 19.026835 0.000261 -0.002869 -0.010182 df Au 17.265667 29.398114 7.387463 0.000442 -0.003028 0.010048 df Au 28.679045 15.126381 19.238986 -0.002546 -0.001288 -0.011178 df Au 28.762397 15.189228 7.422938 -0.002576 -0.002070 0.010996 df Au 20.546700 9.124478 6.766176 -0.001649 0.002274 0.000278 df S 21.125489 5.418831 8.908086 -0.001387 0.003608 0.002162 df Au 21.079935 5.377275 13.212034 -0.000396 0.003539 0.000276 df Au 20.446266 8.990613 19.706090 -0.001220 0.006165 -0.000338 df S 21.036529 5.321858 17.513886 0.000352 0.003623 -0.002028 df Au 26.424107 25.084110 7.048863 -0.000963 -0.007751 0.002911 df S 29.351493 27.477099 9.126127 -0.003249 -0.002702 -0.001821 df Au 29.325366 27.546953 13.443783 -0.002801 -0.003011 -0.000074 df Au 26.444926 25.081571 19.831265 -0.000385 0.000078 -0.002040 df S 29.365193 27.477852 17.763970 -0.004682 -0.003205 -0.000938 df Au 9.890588 22.450741 6.691350 0.001548 0.000903 0.001904 df S 6.314708 23.730217 8.721925 0.005238 -0.002596 0.000834 df Au 6.212423 23.747294 13.040270 0.002659 -0.000634 0.000103 df Au 9.592608 22.425907 19.554207 0.003906 -0.003254 -0.001714 df S 6.131115 23.747902 17.358724 0.004954 -0.003012 -0.000372 df Au 18.974095 18.817131 13.204859 0.001025 -0.000980 -0.004090 df C 5.567080 16.463860 6.295767 -0.004016 -0.003179 0.004402 df C 13.811777 6.193625 6.478467 0.003497 0.001943 0.005958 df C 5.330132 16.337294 19.828344 0.002302 0.002920 -0.006672 df C 13.585682 6.116980 19.813011 0.003215 0.001490 -0.005891 df C 3.230790 24.780350 18.879540 0.002743 -0.000266 0.002501 df C 3.477950 24.745050 7.076159 0.002492 -0.000502 -0.002407 df C 14.473621 20.708997 2.090116 0.004934 -0.001344 0.005763 df C 14.277727 20.748509 24.290068 -0.004923 -0.001036 -0.000560 df C 10.458781 29.780791 19.861922 -0.000461 -0.003160 -0.006423 df C 23.422382 31.879866 19.940119 0.001369 -0.003713 -0.006420 df C 23.525840 31.894733 6.590445 0.001255 -0.003365 0.006579 df C 10.555896 29.791429 6.509074 -0.000522 -0.003806 0.006228 df C 22.359234 22.380576 2.301829 0.029494 -0.001626 -0.008925 df C 31.663122 29.434460 7.511056 -0.002008 -0.002362 -0.002605 df C 31.720611 29.410236 19.348694 -0.002315 -0.001841 0.002600 df C 22.602455 21.887934 24.368396 -0.005326 -0.002962 -0.005881 df C 32.457084 20.721075 20.111270 -0.002605 0.001682 -0.006294 df C 27.702200 8.412335 20.073203 0.004294 -0.002120 -0.004602 df C 27.817666 8.465366 6.522063 0.004588 -0.002274 0.004805 df C 32.480227 20.787705 6.607563 -0.003707 0.001851 0.006103 df C 19.948308 14.008731 2.117457 -0.004089 0.004499 0.006082 df C 21.557225 2.482547 7.195291 0.000279 0.000125 0.006527 df C 21.493504 2.376527 19.203000 -0.000617 0.000230 -0.006333 df C 19.734004 13.983431 24.382297 0.000721 -0.003508 -0.000918 df H 4.829254 15.031504 4.992103 -0.000127 0.000226 0.000002 df H 6.372903 18.069162 5.258613 -0.000393 0.000586 0.000954 df H 4.058437 17.139955 7.545692 0.000248 -0.000408 0.000761 df H 12.136976 4.963924 6.486909 -0.000182 -0.000060 0.001938 df H 15.406457 5.123549 7.259280 -0.002056 -0.003331 -0.000458 df H 14.194935 6.821058 4.542010 -0.002956 -0.000442 -0.000790 df H 5.974064 16.496371 21.790617 -0.000908 -0.002651 0.000472 df H 3.765655 14.975028 19.718942 -0.000005 0.000001 -0.002007 df H 4.658473 18.161300 19.107753 -0.003906 -0.001192 0.000696 df H 15.237312 5.093820 19.090296 -0.001789 -0.003381 0.000350 df H 11.927333 4.875311 19.655455 0.000049 -0.000041 -0.002029 df H 13.848395 6.675930 21.790364 -0.002988 -0.000216 0.000090 df H 3.483750 24.659785 20.930627 -0.000648 0.000094 0.000091 df H 1.667690 23.559928 18.276298 0.000072 0.000609 -0.001316 df H 2.827658 26.734234 18.317995 -0.000401 -0.000685 -0.001459 df H 1.902917 23.507225 7.609363 0.000142 0.000600 0.001276 df H 3.821155 24.632019 5.038546 -0.000629 0.000223 0.000066 df H 3.033892 26.694629 7.622355 -0.000305 -0.000571 0.001377 df H 13.162786 19.360170 1.217753 -0.001137 0.000914 0.000671 df H 16.418702 20.034892 1.878579 -0.000340 0.000621 -0.002619 df H 14.279462 22.563616 1.181566 -0.001006 0.000283 0.000581 df H 15.957055 21.941925 24.523449 0.000823 -0.001330 -0.001707 df H 14.756537 18.778488 24.719756 0.000852 0.000072 -0.001332 df H 12.747604 21.398037 25.521665 0.000783 -0.000313 0.000776 df H 10.803646 29.269542 21.839888 0.001232 0.002434 0.000182 df H 8.754379 28.851678 19.134969 -0.001978 0.003108 0.000641 df H 10.204309 31.836348 19.709533 -0.000044 0.000005 -0.002038 df H 23.005257 33.913367 19.853423 -0.000012 0.000174 -0.002035 df H 25.342629 31.576173 19.220930 0.000809 0.003968 0.000580 df H 23.238892 31.220177 21.895172 -0.001823 0.002211 0.000616 df H 23.104622 33.924698 6.718120 -0.000086 0.000183 0.001979 df H 23.381491 31.280530 4.617200 -0.001890 0.001941 -0.000355 df H 25.432644 31.576334 7.338842 0.000804 0.003919 -0.000660 df H 8.836261 28.888588 7.233982 -0.001901 0.003238 -0.000535 df H 10.920433 29.245496 4.544072 0.001177 0.002592 -0.000299 df H 10.313846 31.851566 6.620073 0.000049 0.000083 0.001881 df H 22.996589 21.044952 0.854593 -0.005944 -0.003400 0.000654 df H 21.975266 24.286263 1.574347 -0.013059 -0.002348 -0.001452 df H 20.472139 21.772735 2.939764 -0.000079 0.003294 0.004875 df H 31.421859 29.192218 5.469512 0.000491 0.000533 -0.000016 df H 33.564765 28.839714 8.086918 -0.000188 0.000534 0.001417 df H 31.379680 31.419419 8.038915 0.000728 -0.000447 0.001553 df H 31.464236 31.392294 18.796237 0.000793 -0.000484 -0.001571 df H 33.611769 28.783033 18.774830 -0.000259 0.000674 -0.001439 df H 31.484356 29.198599 21.394524 0.000559 0.000328 0.000169 df H 21.015390 20.566877 24.517479 0.000528 0.000429 0.002542 df H 22.126091 23.675286 25.306927 0.001401 0.000673 -0.000470 df H 24.291695 21.072637 25.255068 0.001141 0.001503 -0.000378 df H 32.537285 22.657698 19.375644 0.003829 0.000087 0.000600 df H 34.365853 19.905562 20.025053 0.000234 -0.000035 -0.002016 df H 31.781012 20.692375 22.069151 0.001485 -0.002141 0.000322 df H 27.852561 6.772302 18.813745 0.000586 0.000675 -0.000664 df H 25.913538 8.320584 21.120606 -0.000394 -0.000539 -0.000762 df H 29.318873 8.472800 21.369182 -0.000175 -0.000054 0.000118 df H 27.956229 6.823656 7.780066 0.000513 0.000723 0.000605 df H 29.454064 8.538584 5.251608 -0.000206 -0.000027 -0.000073 df H 26.046224 8.364302 5.446694 -0.000499 -0.000525 0.000791 df H 32.590594 22.708291 7.379375 0.003880 -0.000059 -0.000609 df H 31.735087 20.793958 4.675112 0.002036 -0.002156 -0.000744 df H 34.390657 19.971212 6.611932 0.000376 -0.000017 0.002046 df H 21.781177 13.480401 1.302740 -0.000086 -0.001300 0.000616 df H 19.674233 16.053512 1.947669 0.000183 -0.000612 -0.002941 df H 18.427885 13.006489 1.127268 0.000549 -0.001218 0.000511 df H 19.917130 2.154789 5.969382 0.000639 0.001129 -0.001411 df H 21.761699 0.926326 8.543834 0.000030 -0.000699 -0.001092 df H 23.254168 2.626254 6.010449 -0.000897 0.000816 -0.001466 df H 23.201581 2.512799 20.372350 -0.000842 0.000850 0.001434 df H 21.686046 0.827484 17.843985 0.000170 -0.000798 0.001085 df H 19.863916 2.043841 20.441333 0.000622 0.001059 0.001448 df H 21.211978 15.408636 24.661018 -0.000992 0.000928 -0.001532 df H 20.033678 12.369404 25.641964 -0.000485 0.000597 0.000752 df H 17.872945 14.826628 24.729168 0.000425 0.000797 -0.001403 df binding energy -20.2811811Ha -551.87925eV -12726.887kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.1646480Ha Electrostatic = -7.6096329Ha Exchange-correlation = 7.5572359Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3700583Ha ===================== Total DFT-D energy = -18978.4635911Ha Total Energy Binding E Time Iter Ef -18978.463591Ha -20.2811811Ha 4.6m 15 Df binding energy extrapolated to T=0K -20.2811811 Ha -551.87925 eV Evaluating last optimization step: Predicted energy change = -0.040900 Ha Actual energy change = -0.007356 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.532534 10.480921 9.431252 2 S 7.032207 11.044466 11.118010 3 Au 8.676291 10.541473 4.590879 4 S 7.263974 11.125869 2.864159 5 Au 9.525069 12.992860 6.997802 6 Au 11.729469 14.090231 8.392184 7 Au 7.093513 13.329702 5.600051 8 Au 7.652757 8.066877 6.986759 9 Au 5.576682 9.437484 8.340449 10 Au 8.610695 5.780916 5.609112 11 Au 12.337093 11.887979 7.033134 12 Au 14.349680 10.855357 8.446871 13 Au 11.742681 14.075659 5.625724 14 Au 14.388531 10.862411 5.691471 15 Au 7.196680 11.049206 6.973327 16 S 4.103535 7.986807 9.384039 17 S 16.222384 9.944973 4.622103 18 Au 12.873771 8.888268 7.043322 19 Au 11.160133 10.903040 9.411686 20 S 12.297541 11.913069 11.147112 21 Au 11.342970 10.937450 4.558490 22 S 12.813666 11.619912 2.743365 23 Au 12.715335 6.418607 8.411286 24 S 11.229937 16.071323 4.570292 25 S 11.195779 16.090208 9.427758 26 Au 10.510235 7.012423 7.014417 27 S 14.724275 5.901683 9.517028 28 Au 12.737199 6.433570 5.641544 29 S 14.759363 5.928048 4.559845 30 S 16.169272 9.931329 9.533486 31 Au 8.570157 5.775882 8.368172 32 S 6.832926 4.650469 9.396210 33 S 6.892267 4.649898 4.549725 34 S 6.980892 15.389831 4.550253 35 Au 10.230429 8.413256 9.462348 36 S 10.500195 6.861274 11.171762 37 Au 10.322246 8.464924 4.594729 38 S 10.508350 6.950129 2.868676 39 Au 7.074379 13.327533 8.357706 40 Au 5.593809 9.415255 5.579173 41 S 4.165171 7.936357 4.444781 42 S 6.946163 15.371518 9.430909 43 Au 5.600931 6.429203 10.031092 44 Au 5.767893 6.480807 3.841214 45 Au 9.098578 15.563430 10.068567 46 Au 9.136597 15.556812 3.909277 47 Au 15.176297 8.004536 10.180833 48 Au 15.220405 8.037793 3.928050 49 Au 10.872846 4.828466 3.580506 50 S 11.179127 2.867522 4.713956 51 Au 11.155021 2.845532 6.991507 52 Au 10.819698 4.757628 10.428014 53 S 11.132052 2.816206 9.267949 54 Au 13.983035 13.273939 3.730098 55 S 15.532141 14.540255 4.829339 56 Au 15.518315 14.577220 7.114144 57 Au 13.994052 13.272596 10.494253 58 S 15.539391 14.540653 9.400288 59 Au 5.233874 11.880421 3.540910 60 S 3.341600 12.557490 4.615444 61 Au 3.287473 12.566527 6.900613 62 Au 5.076190 11.867279 10.347640 63 S 3.244446 12.566848 9.185841 64 Au 10.040659 9.957597 6.987710 65 C 2.945972 8.712299 3.331576 66 C 7.308878 3.277525 3.428257 67 C 2.820584 8.645323 10.492708 68 C 7.189233 3.236966 10.484594 69 C 1.709660 13.113196 9.990622 70 C 1.840452 13.094517 3.744542 71 C 7.659111 10.958729 1.106042 72 C 7.555448 10.979638 12.853750 73 C 5.534548 15.759316 10.510477 74 C 12.394591 16.870098 10.551856 75 C 12.449339 16.877966 3.487513 76 C 5.585939 15.764945 3.444454 77 C 11.831997 11.843291 1.218075 78 C 16.755403 15.576045 3.974680 79 C 16.785824 15.563227 10.238888 80 C 11.960704 11.582596 12.895200 81 C 17.175549 10.965121 10.642426 82 C 14.659373 4.451616 10.622281 83 C 14.720475 4.479679 3.451327 84 C 17.187796 11.000380 3.496572 85 C 10.556190 7.413101 1.120510 86 C 11.407592 1.313707 3.807584 87 C 11.373872 1.257604 10.161790 88 C 10.442785 7.399713 12.902556 89 H 2.555531 7.954330 2.641707 90 H 3.372395 9.561789 2.782738 91 H 2.147632 9.070073 3.993008 92 H 6.422611 2.626795 3.432725 93 H 8.152746 2.711265 3.841445 94 H 7.511636 3.609549 2.403528 95 H 3.161339 8.729503 11.531098 96 H 1.992699 7.924443 10.434815 97 H 2.465158 9.610546 10.111387 98 H 8.063238 2.695533 10.102150 99 H 6.311673 2.579903 10.401219 100 H 7.328255 3.532750 11.530964 101 H 1.843521 13.049396 11.076011 102 H 0.882504 12.467377 9.671401 103 H 1.496332 14.147148 9.693465 104 H 1.006980 12.439488 4.026701 105 H 2.022068 13.034703 2.666284 106 H 1.605466 14.126190 4.033577 107 H 6.965446 10.244961 0.644407 108 H 8.688403 10.602008 0.994101 109 H 7.556366 11.940152 0.625258 110 H 8.444110 11.611167 12.977251 111 H 7.808823 9.937148 13.081132 112 H 6.745741 11.323353 13.505484 113 H 5.717043 15.488774 11.557171 114 H 4.632618 15.267650 10.125789 115 H 5.399888 16.847070 10.429836 116 H 12.173858 17.946181 10.505979 117 H 13.410742 16.709391 10.171278 118 H 12.297492 16.521006 11.586426 119 H 12.226439 17.952177 3.555076 120 H 12.372952 16.552944 2.443317 121 H 13.458376 16.709476 3.883548 122 H 4.675948 15.287183 3.828059 123 H 5.778844 15.476050 2.404619 124 H 5.457852 16.855123 3.503192 125 H 12.169271 11.136509 0.452231 126 H 11.628810 12.851737 0.833109 127 H 10.833390 11.521635 1.555656 128 H 16.627732 15.447856 2.894341 129 H 17.761709 15.261319 4.279413 130 H 16.605412 16.626441 4.254011 131 H 16.650157 16.612087 9.946541 132 H 17.786582 15.231325 9.935212 133 H 16.660804 15.451233 11.321495 134 H 11.120865 10.883523 12.974091 135 H 11.708623 12.528422 13.391849 136 H 12.854611 11.151159 13.364406 137 H 17.217989 11.989938 10.253149 138 H 18.185626 10.533570 10.596801 139 H 16.817787 10.949933 11.678492 140 H 14.738941 3.583748 9.955805 141 H 13.712854 4.403063 11.176544 142 H 15.514880 4.483613 11.308084 143 H 14.793799 3.610923 4.117033 144 H 15.586419 4.518424 2.779031 145 H 13.783068 4.426198 2.882267 146 H 17.246200 12.016710 3.904997 147 H 16.793485 11.003689 2.473963 148 H 18.198752 10.568310 3.498884 149 H 11.526102 7.133521 0.689380 150 H 10.411156 8.495153 1.030662 151 H 9.751617 6.882738 0.596525 152 H 10.539692 1.140265 3.158861 153 H 11.515795 0.490190 4.521202 154 H 12.305576 1.389754 3.180592 155 H 12.277748 1.329716 10.780583 156 H 11.475761 0.437886 9.442630 157 H 10.511532 1.081554 10.817087 158 H 11.224896 8.153899 13.050049 159 H 10.601366 6.545607 13.569143 160 H 9.457955 7.845914 13.086112 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.039368 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 17.774122 Norm of Displacement of Delocalized Coordinates: 0.283459 Norm of Displacement of Cartesian Coordinates: 17.728468 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -18978.4635911 -0.0073565 0.045518 0.036478 Step 10 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.735646E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.455177E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.364778E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 2 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 3 Torsion 0.70 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 -18978.101322Ha -19.9189121Ha 1.38E-02 4.7m 1 Ef -18978.094953Ha -19.9125433Ha 1.08E-02 4.7m 2 Ef -18978.101748Ha -19.9193377Ha 2.09E-03 4.7m 3 Ef -18978.101221Ha -19.9188112Ha 1.04E-03 4.7m 4 Ef -18978.101126Ha -19.9187158Ha 6.69E-04 4.8m 5 Ef -18978.101103Ha -19.9186929Ha 4.78E-04 4.8m 6 Ef -18978.101103Ha -19.9186930Ha 7.97E-05 4.8m 7 Ef -18978.101115Ha -19.9187046Ha 3.94E-05 4.8m 8 Ef -18978.101119Ha -19.9187086Ha 1.68E-05 4.8m 9 Ef -18978.101120Ha -19.9187101Ha 1.01E-05 4.9m 10 Ef -18978.101121Ha -19.9187112Ha 6.04E-06 4.9m 11 Ef -18978.101123Ha -19.9187126Ha 2.18E-06 4.9m 12 Ef -18978.101123Ha -19.9187130Ha 1.11E-06 4.9m 13 Ef -18978.101123Ha -19.9187132Ha 6.70E-07 4.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14838Ha -4.038eV Energy of Lowest Unoccupied Molecular Orbital: -0.11872Ha -3.231eV 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 16.122632 19.806718 17.821698 0.011283 -0.004305 0.006399 df S 13.285829 20.872487 21.012980 -0.003138 0.008431 -0.007531 df Au 16.394631 19.920600 8.673662 0.007922 -0.006266 -0.006216 df S 13.721559 21.027007 5.406335 -0.003220 -0.001241 0.008398 df Au 18.000725 24.552740 13.222186 -0.001625 0.010016 -0.000243 df Au 22.169967 26.629495 15.858449 -0.001315 0.000640 -0.006079 df Au 13.401486 25.190953 10.579149 0.001484 0.001483 0.005384 df Au 14.461647 15.243285 13.203127 -0.007600 -0.006654 0.000136 df Au 10.534423 17.835960 15.762147 0.000299 -0.001276 -0.005179 df Au 16.272977 10.918554 10.598798 -0.002209 -0.000068 0.005332 df Au 23.315459 22.464493 13.289573 0.008917 0.005733 0.000631 df Au 27.121448 20.515309 15.963422 0.002742 -0.002604 -0.006557 df Au 22.195053 26.600502 10.627183 -0.002127 0.004202 0.007377 df Au 27.194762 20.527528 10.753053 -0.000439 -0.001043 0.004910 df Au 13.599635 20.879984 13.176504 -0.009947 0.004527 0.000690 df S 7.747029 15.095665 17.742431 0.020520 -0.007280 0.006872 df S 30.662090 18.795229 8.722837 -0.016463 -0.012389 -0.005326 df Au 24.329075 16.794642 13.309963 0.008428 -0.003375 -0.000286 df Au 21.092576 20.605259 17.785987 -0.010505 -0.007175 0.007136 df S 23.243099 22.514611 21.072163 0.004062 -0.000221 -0.009054 df Au 21.438173 20.667399 8.613211 -0.014748 -0.013518 0.001794 df S 24.211376 21.957576 5.181108 -0.001198 0.021402 0.008417 df Au 24.029557 12.123794 15.897102 -0.002110 0.001563 -0.005508 df S 21.227970 30.375859 8.626569 -0.015023 -0.015509 -0.007758 df S 21.163372 30.412783 17.821239 -0.016270 -0.015127 0.007151 df Au 19.862084 13.249344 13.255860 -0.000937 -0.008217 -0.000762 df S 27.824006 11.143181 17.994278 -0.001556 0.022201 0.008108 df Au 24.070829 12.151194 10.660289 -0.001530 0.001143 0.005606 df S 27.889828 11.191537 8.607775 -0.001830 0.022885 -0.008301 df S 30.563061 18.770616 18.024449 -0.017380 -0.011528 0.006751 df Au 16.195794 10.909701 15.815858 -0.002885 -0.000462 -0.005894 df S 12.911986 8.780110 17.765794 -0.002405 0.022044 0.007796 df S 13.025329 8.777852 8.589239 -0.002285 0.020973 -0.006070 df S 13.185979 29.086828 8.588830 0.019657 -0.008605 -0.006810 df Au 19.333376 15.896438 17.881414 -0.000435 0.012147 0.004930 df S 19.842832 12.962307 21.115542 0.001147 -0.006126 -0.006879 df Au 19.507158 15.991702 8.681023 -0.004293 0.011301 -0.005751 df S 19.859383 13.125395 5.414755 0.005976 -0.001453 0.008804 df Au 13.365381 25.187336 15.793476 0.001814 0.002685 -0.005540 df Au 10.567321 17.793278 10.541156 0.001770 0.000963 0.005754 df S 7.865693 15.002526 8.389396 0.020311 -0.010213 -0.007784 df S 13.120556 29.052991 17.827108 0.019672 -0.008731 0.007593 df Au 10.581296 12.147815 18.963519 0.002551 0.001481 -0.009282 df Au 10.897362 12.243577 7.253234 0.000063 0.003034 0.010304 df Au 17.194270 29.415766 19.030882 0.000263 -0.002837 -0.009638 df Au 17.265901 29.402456 7.379257 0.000433 -0.002996 0.009507 df Au 28.683449 15.123882 19.245022 -0.002572 -0.001153 -0.010576 df Au 28.765204 15.185110 7.416032 -0.002587 -0.001877 0.010372 df Au 20.548820 9.113355 6.764287 -0.001638 0.002042 0.000207 df S 21.128393 5.403477 8.905384 -0.001364 0.003385 0.002006 df Au 21.082792 5.356315 13.212733 -0.000363 0.003353 0.000265 df Au 20.446918 8.981991 19.708263 -0.001175 0.005716 -0.000282 df S 21.037363 5.308174 17.518235 0.000391 0.003411 -0.001887 df Au 26.425944 25.086488 7.048919 -0.000805 -0.007298 0.002834 df S 29.356290 27.483871 9.126603 -0.002981 -0.002403 -0.001800 df Au 29.332980 27.554843 13.446816 -0.002798 -0.002979 -0.000070 df Au 26.452951 25.084611 19.837467 -0.000279 0.000147 -0.001903 df S 29.377480 27.482928 17.769442 -0.004356 -0.002936 -0.000869 df Au 9.882161 22.453744 6.688674 0.001412 0.000972 0.001755 df S 6.302251 23.734894 8.719881 0.004893 -0.002471 0.000777 df Au 6.197394 23.753348 13.040508 0.002575 -0.000586 0.000104 df Au 9.584359 22.430046 19.557440 0.003535 -0.003117 -0.001593 df S 6.118840 23.753677 17.361430 0.004592 -0.002919 -0.000368 df Au 18.974778 18.816212 13.204327 0.001006 -0.000970 -0.004024 df C 5.578099 16.475025 6.271126 -0.004121 -0.003067 0.004355 df C 13.826650 6.194595 6.460809 0.003278 0.001678 0.005837 df C 5.336410 16.353199 19.847637 0.001964 0.002794 -0.006538 df C 13.599366 6.119434 19.833387 0.002958 0.001187 -0.005838 df C 3.218785 24.783759 18.885765 0.002601 -0.000186 0.002382 df C 3.466530 24.748562 7.070379 0.002347 -0.000478 -0.002314 df C 14.464319 20.709936 2.081720 0.004768 -0.001224 0.005431 df C 14.272164 20.756857 24.295213 -0.004766 -0.001155 -0.000469 df C 10.454749 29.770592 19.876934 -0.000593 -0.002797 -0.006335 df C 23.432872 31.869133 19.955040 0.001417 -0.003299 -0.006272 df C 23.536018 31.883273 6.570001 0.001299 -0.002922 0.006456 df C 10.552145 29.780454 6.489276 -0.000660 -0.003433 0.006160 df C 22.346453 22.403604 2.307763 0.028330 -0.001968 -0.008859 df C 31.664207 29.442989 7.507044 -0.001881 -0.002286 -0.002502 df C 31.734238 29.412016 19.357370 -0.002202 -0.001768 0.002507 df C 22.606453 21.887757 24.376455 -0.005147 -0.002773 -0.005565 df C 32.448393 20.731628 20.129748 -0.002280 0.001624 -0.006191 df C 27.689139 8.413320 20.096829 0.004214 -0.002226 -0.004536 df C 27.803700 8.464396 6.499473 0.004496 -0.002374 0.004733 df C 32.468899 20.796317 6.585056 -0.003332 0.001795 0.006086 df C 19.955391 14.000108 2.109806 -0.004072 0.004310 0.005711 df C 21.559755 2.467967 7.189351 0.000305 0.000065 0.006232 df C 21.494462 2.364372 19.211864 -0.000609 0.000157 -0.006042 df C 19.736057 13.974249 24.389238 0.000671 -0.003341 -0.000845 df H 4.844025 15.043284 4.964599 -0.000124 0.000223 -0.000003 df H 6.396309 18.075947 5.236733 -0.000419 0.000594 0.000926 df H 4.063533 17.157911 7.510157 0.000239 -0.000414 0.000719 df H 12.157241 4.957747 6.456117 -0.000165 -0.000108 0.001847 df H 15.424131 5.130855 7.244488 -0.001933 -0.003174 -0.000425 df H 14.216837 6.832874 4.529422 -0.002885 -0.000442 -0.000788 df H 5.992990 16.518097 21.805169 -0.000909 -0.002622 0.000504 df H 3.765101 14.997969 19.753048 -0.000075 0.000008 -0.001934 df H 4.672609 18.178316 19.122744 -0.003686 -0.001096 0.000660 df H 15.253477 5.102551 19.107672 -0.001679 -0.003205 0.000329 df H 11.945436 4.870377 19.689659 0.000061 -0.000101 -0.001937 df H 13.869808 6.688999 21.806776 -0.002907 -0.000224 0.000141 df H 3.475612 24.661509 20.936315 -0.000613 0.000078 0.000093 df H 1.655427 23.562569 18.284791 0.000056 0.000592 -0.001256 df H 2.814057 26.738229 18.327439 -0.000410 -0.000662 -0.001391 df H 1.890655 23.510682 7.601030 0.000117 0.000590 0.001223 df H 3.813841 24.633672 5.033519 -0.000592 0.000223 0.000063 df H 3.021629 26.698901 7.613269 -0.000311 -0.000540 0.001318 df H 13.154111 19.360068 1.210028 -0.001099 0.000894 0.000611 df H 16.409417 20.034620 1.873507 -0.000309 0.000600 -0.002466 df H 14.271581 22.563793 1.171443 -0.000985 0.000261 0.000521 df H 15.949442 21.952809 24.530940 0.000828 -0.001297 -0.001613 df H 14.750723 18.788187 24.731481 0.000836 0.000066 -0.001254 df H 12.738120 21.408370 25.521081 0.000748 -0.000282 0.000743 df H 10.804238 29.249500 21.851607 0.001188 0.002371 0.000211 df H 8.754730 28.835877 19.147077 -0.001891 0.002936 0.000598 df H 10.191863 31.825747 19.736038 -0.000080 0.000010 -0.001908 df H 23.025187 33.904973 19.882029 0.000023 0.000180 -0.001943 df H 25.350699 31.557791 19.232594 0.000783 0.003758 0.000536 df H 23.247456 31.196648 21.905410 -0.001786 0.002171 0.000622 df H 23.124327 33.915837 6.684819 -0.000049 0.000174 0.001896 df H 23.389485 31.256843 4.600791 -0.001833 0.001920 -0.000387 df H 25.440525 31.557304 7.321141 0.000778 0.003697 -0.000614 df H 8.836477 28.872098 7.216625 -0.001820 0.003058 -0.000497 df H 10.922006 29.224452 4.528078 0.001128 0.002536 -0.000336 df H 10.301825 31.840044 6.588847 0.000025 0.000085 0.001766 df H 22.985003 21.080920 0.849349 -0.005732 -0.003375 0.000647 df H 21.983796 24.320918 1.601776 -0.012485 -0.002048 -0.001229 df H 20.455596 21.797846 2.934922 -0.000103 0.003093 0.004606 df H 31.418509 29.197536 5.466367 0.000468 0.000509 -0.000019 df H 33.567737 28.850344 8.078832 -0.000161 0.000521 0.001362 df H 31.379453 31.428474 8.032133 0.000721 -0.000421 0.001487 df H 31.478994 31.395521 18.809647 0.000786 -0.000453 -0.001511 df H 33.625559 28.784271 18.784678 -0.000230 0.000660 -0.001377 df H 31.495644 29.195994 21.402510 0.000534 0.000316 0.000171 df H 21.018477 20.566761 24.518431 0.000489 0.000382 0.002411 df H 22.128342 23.673212 25.317567 0.001361 0.000637 -0.000415 df H 24.293641 21.069237 25.263899 0.001097 0.001467 -0.000327 df H 32.521221 22.667263 19.390673 0.003635 0.000105 0.000569 df H 34.360977 19.924277 20.057040 0.000258 0.000015 -0.001927 df H 31.759596 20.703827 22.083282 0.001502 -0.002096 0.000353 df H 27.835732 6.765393 18.847205 0.000612 0.000617 -0.000626 df H 25.898627 8.333595 21.142148 -0.000380 -0.000538 -0.000750 df H 29.303996 8.475860 21.395003 -0.000180 -0.000041 0.000130 df H 27.939271 6.815124 7.747926 0.000533 0.000665 0.000566 df H 29.437870 8.539515 5.226215 -0.000212 -0.000015 -0.000093 df H 26.029973 8.374932 5.426764 -0.000478 -0.000528 0.000777 df H 32.572625 22.716259 7.359441 0.003689 -0.000034 -0.000578 df H 31.708901 20.802308 4.658430 0.002009 -0.002115 -0.000785 df H 34.382534 19.987867 6.575454 0.000366 0.000030 0.001911 df H 21.789198 13.473341 1.296292 -0.000097 -0.001266 0.000556 df H 19.682126 16.045607 1.945594 0.000165 -0.000563 -0.002770 df H 18.435387 13.000748 1.116139 0.000551 -0.001190 0.000457 df H 19.919127 2.139674 5.964419 0.000620 0.001080 -0.001366 df H 21.763903 0.912656 8.539068 0.000023 -0.000657 -0.001030 df H 23.257395 2.611136 6.005639 -0.000869 0.000773 -0.001418 df H 23.203088 2.500845 20.380227 -0.000812 0.000810 0.001389 df H 21.686976 0.815691 17.852376 0.000161 -0.000753 0.001029 df H 19.864276 2.031501 20.449199 0.000608 0.001012 0.001399 df H 21.215193 15.397540 24.672209 -0.000961 0.000918 -0.001444 df H 20.036534 12.355859 25.643112 -0.000468 0.000566 0.000720 df H 17.875279 14.816306 24.740783 0.000409 0.000793 -0.001317 df binding energy -20.2882692Ha -552.07213eV -12731.335kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.1108389Ha Electrostatic = -7.6584000Ha Exchange-correlation = 7.5446033Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3695560Ha ===================== Total DFT-D energy = -18978.4706793Ha Total Energy Binding E Time Iter Ef -18978.470679Ha -20.2882692Ha 5.0m 15 Df binding energy extrapolated to T=0K -20.2882692 Ha -552.07213 eV Evaluating last optimization step: Predicted energy change = -0.039368 Ha Actual energy change = -0.007088 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.531729 10.481264 9.430836 2 S 7.030558 11.045244 11.119590 3 Au 8.675665 10.541527 4.589904 4 S 7.261136 11.127013 2.860909 5 Au 9.525573 12.992750 6.996879 6 Au 11.731842 14.091722 8.391930 7 Au 7.091761 13.330478 5.598245 8 Au 7.652774 8.066399 6.986794 9 Au 5.574576 9.438384 8.340969 10 Au 8.611288 5.777850 5.608643 11 Au 12.338010 11.887698 7.032539 12 Au 14.352052 10.856234 8.447479 13 Au 11.745116 14.076380 5.623663 14 Au 14.390848 10.862700 5.690271 15 Au 7.196617 11.049212 6.972706 16 S 4.099551 7.988282 9.388890 17 S 16.225679 9.946007 4.615927 18 Au 12.874392 8.887342 7.043329 19 Au 11.161711 10.903833 9.411939 20 S 12.299719 11.914219 11.150908 21 Au 11.344593 10.936717 4.557915 22 S 12.812108 11.619449 2.741724 23 Au 12.715894 6.415636 8.412384 24 S 11.233358 16.074212 4.564984 25 S 11.199174 16.093752 9.430594 26 Au 10.510562 7.011251 7.014699 27 S 14.723830 5.896717 9.522162 28 Au 12.737734 6.430135 5.641182 29 S 14.758662 5.922306 4.555038 30 S 16.173275 9.932982 9.538128 31 Au 8.570445 5.773165 8.369392 32 S 6.832729 4.646234 9.401253 33 S 6.892707 4.645039 4.545230 34 S 6.977720 15.392087 4.545013 35 Au 10.230782 8.412033 9.462437 36 S 10.500374 6.859357 11.173863 37 Au 10.322743 8.462444 4.593799 38 S 10.509133 6.945660 2.865365 39 Au 7.072655 13.328564 8.357547 40 Au 5.591986 9.415797 5.578140 41 S 4.162345 7.938995 4.439477 42 S 6.943099 15.374181 9.433699 43 Au 5.599381 6.428347 10.035062 44 Au 5.766636 6.479022 3.838246 45 Au 9.098816 15.566153 10.070709 46 Au 9.136722 15.559110 3.904934 47 Au 15.178627 8.003214 10.184027 48 Au 15.221891 8.035614 3.924395 49 Au 10.873967 4.822580 3.579506 50 S 11.180664 2.859397 4.712526 51 Au 11.156533 2.834440 6.991877 52 Au 10.820043 4.753065 10.429164 53 S 11.132493 2.808965 9.270251 54 Au 13.984007 13.275198 3.730127 55 S 15.534680 14.543838 4.829590 56 Au 15.522345 14.581395 7.115749 57 Au 13.998299 13.274205 10.497536 58 S 15.545893 14.543339 9.403184 59 Au 5.229415 11.882009 3.539494 60 S 3.335008 12.559965 4.614363 61 Au 3.279520 12.569731 6.900740 62 Au 5.071824 11.869469 10.349352 63 S 3.237951 12.569905 9.187273 64 Au 10.041020 9.957110 6.987429 65 C 2.951803 8.718208 3.318537 66 C 7.316748 3.278039 3.418913 67 C 2.823906 8.653740 10.502917 68 C 7.196475 3.238265 10.495377 69 C 1.703308 13.115000 9.993916 70 C 1.834408 13.096375 3.741484 71 C 7.654188 10.959226 1.101599 72 C 7.552504 10.984056 12.856473 73 C 5.532415 15.753919 10.518420 74 C 12.400142 16.864419 10.559753 75 C 12.454724 16.871901 3.476695 76 C 5.583955 15.759138 3.433977 77 C 11.825233 11.855477 1.221215 78 C 16.755977 15.580559 3.972557 79 C 16.793036 15.564168 10.243479 80 C 11.962820 11.582502 12.899464 81 C 17.170950 10.970705 10.652204 82 C 14.652462 4.452137 10.634784 83 C 14.713084 4.479166 3.439373 84 C 17.181802 11.004937 3.484662 85 C 10.559938 7.408538 1.116461 86 C 11.408931 1.305992 3.804441 87 C 11.374380 1.251172 10.166481 88 C 10.443872 7.394854 12.906229 89 H 2.563347 7.960563 2.627153 90 H 3.384781 9.565379 2.771160 91 H 2.150329 9.079575 3.974204 92 H 6.433335 2.623526 3.416430 93 H 8.162099 2.715132 3.833618 94 H 7.523226 3.615801 2.396867 95 H 3.171354 8.741001 11.538798 96 H 1.992406 7.936583 10.452863 97 H 2.472638 9.619551 10.119320 98 H 8.071792 2.700154 10.111345 99 H 6.321253 2.577293 10.419319 100 H 7.339586 3.539666 11.539649 101 H 1.839215 13.050309 11.079021 102 H 0.876014 12.468775 9.675895 103 H 1.489135 14.149261 9.698463 104 H 1.000491 12.441317 4.022292 105 H 2.018198 13.035578 2.663623 106 H 1.598977 14.128450 4.028768 107 H 6.960856 10.244907 0.640319 108 H 8.683490 10.601864 0.991417 109 H 7.552195 11.940245 0.619901 110 H 8.440081 11.616926 12.981215 111 H 7.805746 9.942281 13.087336 112 H 6.740723 11.328821 13.505175 113 H 5.717357 15.478169 11.563372 114 H 4.632804 15.259289 10.132197 115 H 5.393301 16.841460 10.443862 116 H 12.184404 17.941739 10.521117 117 H 13.415012 16.699664 10.177451 118 H 12.302024 16.508555 11.591844 119 H 12.236867 17.947488 3.537454 120 H 12.377182 16.540409 2.434634 121 H 13.462546 16.699406 3.874181 122 H 4.676062 15.278456 3.818873 123 H 5.779677 15.464914 2.396156 124 H 5.451491 16.849026 3.486668 125 H 12.163140 11.155543 0.449456 126 H 11.633324 12.870076 0.847623 127 H 10.824635 11.534923 1.553094 128 H 16.625959 15.450671 2.892677 129 H 17.763282 15.266944 4.275134 130 H 16.605292 16.631232 4.250422 131 H 16.657966 16.613794 9.953637 132 H 17.793879 15.231980 9.940424 133 H 16.666777 15.449855 11.325721 134 H 11.122499 10.883461 12.974595 135 H 11.709814 12.527324 13.397480 136 H 12.855641 11.149360 13.369080 137 H 17.209489 11.994999 10.261102 138 H 18.183046 10.543474 10.613729 139 H 16.806454 10.955993 11.685969 140 H 14.730035 3.580092 9.973511 141 H 13.704963 4.409948 11.187943 142 H 15.507007 4.485232 11.321748 143 H 14.784825 3.606409 4.100026 144 H 15.577850 4.518917 2.765594 145 H 13.774469 4.431823 2.871720 146 H 17.236691 12.020927 3.894449 147 H 16.779628 11.008108 2.465135 148 H 18.194453 10.577124 3.479580 149 H 11.530347 7.129785 0.685968 150 H 10.415333 8.490970 1.029564 151 H 9.755586 6.879700 0.590635 152 H 10.540748 1.132267 3.156235 153 H 11.516962 0.482957 4.518680 154 H 12.307284 1.381754 3.178047 155 H 12.278546 1.323390 10.784751 156 H 11.476254 0.431645 9.447071 157 H 10.511722 1.075024 10.821250 158 H 11.226597 8.148027 13.055971 159 H 10.602877 6.538439 13.569750 160 H 9.459190 7.840451 13.092258 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.037829 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 17.786577 Norm of Displacement of Delocalized Coordinates: 0.283459 Norm of Displacement of Cartesian Coordinates: 17.740513 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -18978.4706793 -0.0070882 0.043108 6.789717 Step 11 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.708816E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.431079E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.678972E+01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 2 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 3 Torsion 0.70 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 -18974.915473Ha -16.7330629Ha 2.41E-02 5.1m 1 Ef -18977.923553Ha -19.7411432Ha 1.97E-02 5.2m 2 Ef -18977.917450Ha -19.7350398Ha 1.32E-02 5.2m 3 Ef -18977.916679Ha -19.7342692Ha 3.78E-03 5.2m 4 Ef -18977.915567Ha -19.7331572Ha 1.93E-03 5.2m 5 Ef -18977.914948Ha -19.7325384Ha 7.83E-04 5.2m 6 Ef -18977.914802Ha -19.7323923Ha 3.68E-04 5.3m 7 Ef -18977.914768Ha -19.7323575Ha 1.84E-04 5.3m 8 Ef -18977.914755Ha -19.7323447Ha 7.65E-05 5.3m 9 Ef -18977.914750Ha -19.7323398Ha 3.37E-05 5.3m 10 Ef -18977.914746Ha -19.7323363Ha 1.68E-05 5.3m 11 Ef -18977.914745Ha -19.7323350Ha 9.21E-06 5.4m 12 Ef -18977.914745Ha -19.7323345Ha 5.26E-06 5.4m 13 Ef -18977.914745Ha -19.7323345Ha 2.88E-06 5.4m 14 Ef -18977.914745Ha -19.7323346Ha 1.80E-06 5.4m 15 Ef -18977.914745Ha -19.7323347Ha 1.04E-06 5.4m 16 Ef -18977.914745Ha -19.7323348Ha 5.68E-07 5.4m 17 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14932Ha -4.063eV Energy of Lowest Unoccupied Molecular Orbital: -0.11870Ha -3.230eV 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 16.224259 19.714392 17.851999 0.010653 -0.004872 0.005153 df S 13.417676 20.825493 21.058257 -0.001179 0.007163 -0.007170 df Au 16.326559 19.772328 8.702609 0.007438 -0.005582 -0.006716 df S 13.656154 20.850437 5.420138 -0.004877 0.000568 0.008955 df Au 18.013037 24.419069 13.198342 -0.001480 0.009620 -0.000199 df Au 22.246300 26.517058 15.728169 -0.001314 0.000441 -0.005970 df Au 13.348082 25.043582 10.655044 0.001168 0.001211 0.005054 df Au 14.476115 15.108391 13.310318 -0.007107 -0.004711 -0.001276 df Au 10.607229 17.715383 15.948019 0.000279 -0.000754 -0.005102 df Au 16.228959 10.763304 10.689816 -0.000771 0.000467 0.005146 df Au 23.329443 22.329998 13.157283 0.008896 0.004978 -0.002717 df Au 27.203856 20.397901 15.752162 0.002332 -0.002522 -0.006808 df Au 22.148356 26.452409 10.494001 -0.000508 0.003411 0.006846 df Au 27.147411 20.383609 10.539699 -0.000835 0.000110 0.004183 df Au 13.612014 20.746712 13.271969 -0.009637 0.004575 0.002908 df S 7.871826 14.988324 18.031680 0.019093 -0.006437 0.006744 df S 30.559131 18.647191 8.411116 -0.016653 -0.011968 -0.004304 df Au 24.342174 16.659219 13.185823 0.008262 -0.003013 -0.000162 df Au 21.201991 20.484746 17.723237 -0.010314 -0.006812 0.007985 df S 23.375590 22.350385 21.019340 0.004857 0.000977 -0.009407 df Au 21.369497 20.517837 8.563537 -0.013349 -0.013181 0.003626 df S 24.129476 21.781285 5.113301 -0.003242 0.019282 0.007841 df Au 24.110215 11.996208 15.800235 -0.003707 0.000742 -0.004515 df S 21.134154 30.222401 8.482386 -0.014449 -0.015031 -0.007509 df S 21.287512 30.317812 17.693004 -0.015365 -0.013953 0.007413 df Au 19.876171 13.113903 13.251543 -0.002586 -0.007683 -0.000408 df S 27.969331 11.021811 17.795409 0.000548 0.021270 0.008818 df Au 24.022804 12.001695 10.561913 0.001203 -0.008770 0.001026 df S 27.781048 11.029713 8.402405 -0.013753 0.012766 0.000658 df S 30.710113 18.661789 17.723103 -0.016337 -0.011722 0.007285 df Au 16.275825 10.784611 15.909541 0.018608 -0.020511 0.024308 df S 13.051038 8.669531 17.966593 0.014683 0.021519 0.003342 df S 12.934728 8.604300 8.769112 -0.003993 0.020129 -0.006510 df S 13.081559 28.930084 8.644054 0.019071 -0.008610 -0.007013 df Au 19.388593 15.779015 17.855326 0.000176 0.008387 0.004925 df S 19.908483 12.817691 21.040095 -0.010483 -0.005884 -0.008805 df Au 19.463698 15.831294 8.696803 -0.004028 0.008668 -0.004498 df S 19.793941 12.946294 5.445965 0.012747 0.002797 0.007837 df Au 13.435109 25.068823 15.872891 0.001186 0.002254 -0.005041 df Au 10.515201 17.643432 10.724991 0.002159 0.001490 0.005636 df S 7.755721 14.831384 8.659852 0.018791 -0.010877 -0.008359 df S 13.235014 28.946202 17.898940 0.018728 -0.009015 0.007027 df Au 10.749031 12.049951 19.196297 0.004007 0.001334 -0.008533 df Au 10.766664 12.062265 7.467392 0.000868 0.002658 0.009901 df Au 17.343197 29.321314 19.001511 -0.000107 -0.003009 -0.008728 df Au 17.135680 29.239668 7.338710 0.000682 -0.002749 0.009140 df Au 28.867597 15.013568 19.009467 -0.002852 -0.001174 -0.010024 df Au 28.624926 15.027201 7.176839 -0.002365 -0.002076 0.008635 df Au 21.112006 9.113167 6.920721 0.006460 0.001597 0.003365 df S 22.237754 5.306172 8.698143 -0.000630 0.012388 -0.000200 df Au 20.777565 5.460950 12.774044 0.015004 -0.002438 0.002228 df Au 19.347450 8.983514 19.266964 -0.025450 0.019650 -0.028576 df S 19.006205 5.511419 16.723847 -0.015434 0.015282 0.000253 df Au 26.321378 24.922458 7.043895 -0.001264 -0.007491 0.003687 df S 29.200415 27.377082 9.172679 -0.002173 -0.000817 -0.002361 df Au 29.269688 27.489379 13.499162 -0.002319 -0.002578 0.000685 df Au 26.551494 24.979642 19.866385 0.000125 0.000560 -0.001994 df S 29.420817 27.437959 17.823457 -0.005923 -0.003520 -0.000756 df Au 9.863792 22.406170 6.650449 0.001373 0.001256 0.002123 df S 6.334248 23.802145 8.666589 0.006660 -0.001576 0.000306 df Au 6.258205 23.715948 12.989758 0.002303 -0.000838 -0.000172 df Au 9.704052 22.348311 19.545659 0.003976 -0.002818 -0.001106 df S 6.225583 23.643223 17.313538 0.002609 -0.002597 -0.000814 df Au 18.985617 18.682719 13.191405 0.001099 -0.001010 -0.004263 df C 5.422042 16.286860 6.579764 -0.004135 -0.002127 0.004220 df C 13.705952 6.011922 6.633168 0.003074 0.000761 0.004896 df C 5.537404 16.263481 20.209874 0.000480 0.002223 -0.007623 df C 13.841005 6.038164 20.042744 0.019704 -0.041972 -0.037387 df C 3.294537 24.600221 18.821734 0.003111 0.001603 0.003259 df C 3.576540 24.994988 7.001502 0.001537 -0.002286 -0.001938 df C 14.431133 20.454033 2.106753 0.004814 -0.001520 0.005174 df C 14.391182 20.758652 24.346353 -0.003854 -0.000981 -0.000455 df C 10.622770 29.657222 20.020284 -0.000856 -0.001664 -0.005971 df C 23.613713 31.775636 19.764248 0.001561 -0.003186 -0.006255 df C 23.378599 31.707942 6.340255 0.002116 -0.002602 0.006437 df C 10.391790 29.580648 6.602999 -0.000229 -0.005185 0.005706 df C 22.299035 22.241023 2.218694 0.026862 -0.002618 -0.008623 df C 31.461429 29.410435 7.589985 -0.001765 -0.003258 -0.001614 df C 31.741736 29.387279 19.446591 -0.001604 -0.002234 0.002331 df C 22.724475 21.634876 24.305001 -0.004973 -0.001934 -0.005466 df C 32.642301 20.647729 19.763440 -0.001866 0.001143 -0.005310 df C 27.908185 8.307251 19.920178 0.004900 -0.001654 -0.003832 df C 27.626601 8.310654 6.285528 -0.039212 -0.034185 0.040245 df C 32.276760 20.657240 6.201183 -0.002491 0.001848 0.005601 df C 19.899822 13.830313 2.139886 -0.006922 0.002416 0.004931 df C 25.550876 5.813198 9.414868 0.025142 0.044149 -0.040592 df C 16.896476 2.973938 17.663731 -0.020666 0.041239 0.035372 df C 20.119621 13.676274 24.352241 0.002830 -0.001569 -0.001755 df H 4.661202 14.839952 5.305469 0.000027 -0.000127 0.000103 df H 6.218883 17.875427 5.516845 -0.000613 -0.000074 0.001643 df H 3.935721 16.982737 7.843868 0.000434 -0.000362 0.000406 df H 12.045065 4.764880 6.667534 -0.000424 -0.000032 0.001984 df H 15.324247 4.966695 7.392696 -0.001932 -0.002337 0.000175 df H 14.058827 6.645577 4.694604 -0.002780 -0.000317 -0.000309 df H 6.266955 16.442673 22.143779 -0.000187 -0.002526 0.001646 df H 3.964055 14.911536 20.180997 0.000248 0.000244 -0.001948 df H 4.856365 18.085016 19.493921 -0.003263 -0.001212 0.000702 df H 15.478927 5.036218 19.262092 0.015489 -0.066136 -0.057774 df H 12.201910 4.767093 19.980048 0.001530 0.002039 -0.001776 df H 14.179616 6.634328 21.999915 0.001785 -0.001870 -0.002136 df H 3.529796 24.452875 20.868541 -0.000759 -0.000056 -0.001592 df H 1.763763 23.354146 18.187207 0.000035 0.000411 -0.001502 df H 2.856039 26.549431 18.284650 -0.000216 -0.001817 -0.001041 df H 1.926913 23.838073 7.473777 0.000686 0.001516 0.000778 df H 3.953240 24.909275 4.966183 -0.000514 0.000255 -0.000649 df H 3.227200 26.956020 7.580141 -0.000384 -0.000289 0.001487 df H 13.107341 19.112257 1.243241 -0.000877 0.000859 0.000378 df H 16.364222 19.733930 1.938678 -0.000174 0.000358 -0.002510 df H 14.288953 22.292096 1.151945 -0.001196 0.000746 0.000020 df H 16.061177 21.963816 24.574486 0.000349 -0.001498 -0.001568 df H 14.868572 18.796443 24.813855 0.000757 0.000008 -0.001329 df H 12.844857 21.425963 25.550238 0.000416 -0.000044 0.000808 df H 11.031584 29.134492 21.982649 0.001330 0.002291 0.000057 df H 8.910421 28.708559 19.333853 -0.002088 0.002350 0.000258 df H 10.347550 31.709663 19.887712 0.000047 -0.000368 -0.001792 df H 23.207705 33.811923 19.695129 -0.000067 0.000139 -0.001995 df H 25.509789 31.452984 18.990420 0.000764 0.003644 0.000373 df H 23.478058 31.106623 21.720268 -0.001790 0.002039 0.000759 df H 22.969116 33.742209 6.442013 -0.000126 0.000429 0.001885 df H 23.168318 31.055117 4.385856 -0.001853 0.001764 -0.000195 df H 25.304099 31.389463 7.033385 0.000233 0.003600 -0.000929 df H 8.703755 28.668665 7.388997 -0.002105 0.002917 -0.000573 df H 10.712201 28.998745 4.641732 0.000883 0.002567 0.000041 df H 10.127568 31.643076 6.682186 -0.000182 0.001180 0.001846 df H 22.967331 20.924728 0.768254 -0.005274 -0.003292 0.000743 df H 21.967869 24.166271 1.518265 -0.011884 -0.001627 -0.001325 df H 20.397315 21.637548 2.808744 0.000216 0.002934 0.004358 df H 31.230461 29.188541 5.544429 0.000223 0.000316 0.000041 df H 33.378789 28.862817 8.161493 -0.000100 0.000566 0.001430 df H 31.123217 31.382305 8.141120 0.000488 0.000120 0.001777 df H 31.449574 31.375093 18.934216 0.000737 -0.000360 -0.001331 df H 33.648993 28.809419 18.876004 -0.000385 0.000888 -0.001069 df H 31.498737 29.133123 21.488950 0.000590 0.000505 0.001017 df H 21.143796 20.299854 24.397508 0.000319 0.000333 0.002563 df H 22.224979 23.387855 25.293388 0.001247 0.000439 -0.000371 df H 24.409757 20.799938 25.184097 0.001319 0.001127 -0.000046 df H 32.680273 22.576728 19.002404 0.003623 0.000369 0.000266 df H 34.554952 19.851716 19.648907 -0.000549 0.000273 -0.001574 df H 32.005131 20.635552 21.730988 0.001909 -0.002108 -0.000686 df H 28.019669 6.647798 18.680367 0.000022 0.000329 -0.001154 df H 26.157651 8.228837 21.024233 -0.000150 -0.000550 -0.001301 df H 29.565486 8.385480 21.160919 -0.000148 0.000282 -0.000358 df H 27.794599 6.654378 7.521724 -0.045196 -0.052409 0.039327 df H 29.223838 8.386162 4.967244 -0.000240 -0.006994 0.005504 df H 25.822596 8.230641 5.264690 0.000763 0.001121 0.001598 df H 32.388492 22.578944 6.972741 0.003315 0.000369 -0.000416 df H 31.444539 20.654407 4.305715 0.002035 -0.002128 -0.000819 df H 34.195467 19.864616 6.120936 0.000433 -0.000045 0.001662 df H 21.792656 13.464930 1.372924 0.000192 -0.001657 0.000719 df H 19.458194 15.847001 1.973357 0.000196 0.000040 -0.002113 df H 18.495761 12.707730 1.106201 0.000474 -0.000555 -0.000396 df H 26.708845 5.067416 7.860272 0.036591 0.045267 -0.023534 df H 26.018913 4.834984 11.178824 0.000824 0.001382 -0.002655 df H 25.915152 7.844006 9.608853 0.010665 0.014229 -0.016340 df H 17.614019 2.083078 19.391536 -0.000207 0.000974 -0.000650 df H 16.785706 1.578677 16.138772 -0.006640 0.002376 0.003473 df H 15.017311 3.765210 18.046471 -0.007211 0.058924 0.053000 df H 21.843038 14.791666 24.619012 -0.001560 0.000471 -0.000508 df H 20.173953 11.967607 25.523237 -0.000125 -0.000083 0.001123 df H 18.461274 14.820215 24.830351 0.000886 0.000530 -0.002057 df binding energy -20.1019352Ha -547.00172eV -12614.407kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.3967583Ha Electrostatic = -5.2924346Ha Exchange-correlation = 7.6509358Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3696004Ha ===================== Total DFT-D energy = -18978.2843453Ha Total Energy Binding E Time Iter Ef -18978.284345Ha -20.1019352Ha 5.6m 18 Df binding energy extrapolated to T=0K -20.1019352 Ha -547.00172 eV Evaluating last optimization step: Predicted energy change = -0.037829 Ha Actual energy change = 0.186334 Ha Rejection threshold = 0.000200 Ha Warning: Energy went up too far during optimization. Dismissing last step and starting in new search direction. Restarting SCF cycle. internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.15 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 0.26 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 0.70 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Imposed Constraints are not Active. Eliminating 2 Constraints Message: Input constraints were modified; program will continue Schmidt-Orthogonalized Set of 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2292 primitive internals Geometry optimization: predicted energy change is -0.018223 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.409495 Norm of Displacement of Cartesian Coordinates: 1.528811 internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Resetting SCF cycle automatically 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: 88.6 MB integer arrays : 1.1 MB min recommended for all-incl workspace : 92.7 MB Total memory allocated for arrays : 182.7 MB Memory for temporary file storage on disk : 113.4 MB Total memory allocated : 296.0 MB Max memory requested : 6000.0 MB Total Energy Binding E Cnvgnce Time Iter Ef -18980.736793Ha -22.5543828Ha 1.36E-01 5.6m 1 Ef -18978.740312Ha -20.5579022Ha 8.38E-02 5.6m 2 Ef -18978.270540Ha -20.0881299Ha 5.03E-02 5.6m 3 Ef -18978.199147Ha -20.0167366Ha 2.96E-02 5.7m 4 Ef -18978.146201Ha -19.9637911Ha 1.01E-02 5.7m 5 Ef -18978.137488Ha -19.9550780Ha 3.25E-03 5.7m 6 Ef -18978.136571Ha -19.9541609Ha 1.67E-03 5.7m 7 Ef -18978.136259Ha -19.9538488Ha 7.43E-04 5.7m 8 Ef -18978.136097Ha -19.9536871Ha 3.39E-04 5.8m 9 Ef -18978.136041Ha -19.9536311Ha 1.92E-04 5.8m 10 Ef -18978.136013Ha -19.9536029Ha 6.24E-05 5.8m 11 Ef -18978.136009Ha -19.9535994Ha 2.54E-05 5.8m 12 Ef -18978.136008Ha -19.9535979Ha 1.43E-05 5.8m 13 Ef -18978.136007Ha -19.9535971Ha 7.99E-06 5.8m 14 Ef -18978.136006Ha -19.9535963Ha 4.43E-06 5.9m 15 Ef -18978.136006Ha -19.9535960Ha 2.08E-06 5.9m 16 Ef -18978.136006Ha -19.9535959Ha 1.23E-06 5.9m 17 Ef -18978.136006Ha -19.9535960Ha 7.35E-07 5.9m 18 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14948Ha -4.068eV Energy of Lowest Unoccupied Molecular Orbital: -0.11964Ha -3.255eV 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 16.117218 19.808711 17.816122 0.010122 -0.004127 0.005408 df S 13.271922 20.880109 21.019998 -0.001442 0.008086 -0.006476 df Au 16.392258 19.919812 8.667418 0.007300 -0.005718 -0.004676 df S 13.698702 21.037513 5.387587 -0.001365 -0.002094 0.007421 df Au 18.006976 24.548459 13.212580 -0.001489 0.009436 -0.000210 df Au 22.190697 26.636245 15.851668 -0.000271 -0.000377 -0.005859 df Au 13.391215 25.191995 10.563449 0.000831 0.000212 0.005081 df Au 14.462803 15.239141 13.203972 -0.007186 -0.006289 0.000127 df Au 10.520134 17.843987 15.764328 0.000556 0.000019 -0.004897 df Au 16.277684 10.894144 10.598178 -0.000655 -0.000064 0.004971 df Au 23.321176 22.456482 13.283396 0.008141 0.005064 0.000456 df Au 27.138661 20.518382 15.966023 0.001985 -0.001353 -0.006318 df Au 22.216158 26.600516 10.609165 -0.000830 0.003132 0.006993 df Au 27.211983 20.524563 10.744343 -0.001148 0.000179 0.004701 df Au 13.604186 20.877638 13.170382 -0.009192 0.004172 0.000500 df S 7.721193 15.116391 17.789617 0.018108 -0.005567 0.005525 df S 30.677993 18.803635 8.659605 -0.014628 -0.010336 -0.004265 df Au 24.333011 16.784534 13.310633 0.007950 -0.003153 -0.000310 df Au 21.105005 20.609081 17.786119 -0.009833 -0.006604 0.005711 df S 23.260429 22.521288 21.098757 0.002766 -0.001537 -0.007875 df Au 21.452297 20.657837 8.609930 -0.013153 -0.012030 0.001493 df S 24.193973 21.952371 5.162532 -0.000517 0.019376 0.006861 df Au 24.031198 12.099413 15.906076 -0.002691 0.001184 -0.005187 df S 21.260813 30.387376 8.575847 -0.012477 -0.014279 -0.006370 df S 21.196296 30.431247 17.844567 -0.013674 -0.013643 0.005732 df Au 19.863354 13.241760 13.259625 -0.000910 -0.007505 -0.000597 df S 27.806772 11.099723 18.050178 -0.001515 0.019280 0.006618 df Au 24.072758 12.121771 10.660758 -0.002019 0.000753 0.005276 df S 27.870633 11.139899 8.557424 -0.001835 0.019750 -0.006679 df S 30.586435 18.784730 18.069678 -0.015499 -0.009411 0.005581 df Au 16.197741 10.889027 15.825341 -0.001365 -0.000431 -0.005568 df S 12.915128 8.749689 17.812045 -0.001118 0.019078 0.006468 df S 13.035982 8.741985 8.547718 -0.001525 0.018196 -0.004708 df S 13.164186 29.091446 8.535424 0.016859 -0.008450 -0.005585 df Au 19.335474 15.886214 17.881290 -0.000352 0.010909 0.003913 df S 19.842475 12.947331 21.131496 0.001021 -0.004592 -0.006076 df Au 19.510802 15.970947 8.675314 -0.003958 0.010483 -0.004477 df S 19.864373 13.089067 5.391189 0.006015 0.000476 0.007780 df Au 13.354838 25.195052 15.787673 0.001162 0.001440 -0.005288 df Au 10.555894 17.797227 10.533924 0.001686 0.001658 0.005379 df S 7.849173 15.034245 8.332832 0.017769 -0.008781 -0.006433 df S 13.099238 29.067484 17.851547 0.016838 -0.008584 0.006362 df Au 10.572228 12.144743 18.994943 0.002175 0.001454 -0.006928 df Au 10.889108 12.230464 7.229294 0.000525 0.002677 0.007686 df Au 17.200263 29.431532 19.045037 0.000209 -0.002517 -0.007116 df Au 17.271484 29.410719 7.339669 0.000341 -0.002671 0.007035 df Au 28.697354 15.110826 19.272756 -0.002471 -0.000741 -0.007879 df Au 28.769869 15.162708 7.383430 -0.002419 -0.001179 0.007570 df Au 20.554300 9.062510 6.753498 -0.001580 0.000729 -0.000222 df S 21.129436 5.338449 8.898146 -0.001378 0.002576 0.001684 df Au 21.053089 5.270295 13.219185 -0.000463 0.002475 0.000215 df Au 20.444083 8.939871 19.729554 -0.000971 0.003553 0.000158 df S 21.027447 5.249109 17.540054 0.000572 0.002610 -0.001758 df Au 26.431548 25.091976 7.048567 0.000055 -0.005187 0.002282 df S 29.369440 27.513109 9.129386 -0.002151 -0.001378 -0.001804 df Au 29.360616 27.593045 13.460535 -0.002784 -0.002702 -0.000050 df Au 26.489941 25.094486 19.862800 0.000495 0.000652 -0.001333 df S 29.433233 27.501243 17.793374 -0.003306 -0.002072 -0.000393 df Au 9.843813 22.468786 6.679969 0.000586 0.001489 0.001015 df S 6.246508 23.757842 8.713210 0.003891 -0.002094 0.000394 df Au 6.127304 23.788619 13.043588 0.002014 -0.000236 0.000131 df Au 9.545098 22.453115 19.574172 0.001617 -0.002426 -0.000977 df S 6.062596 23.784214 17.375043 0.003460 -0.002757 -0.000180 df Au 18.978236 18.810321 13.201805 0.000911 -0.000941 -0.003797 df C 5.667928 16.543933 6.124287 -0.004506 -0.002371 0.004163 df C 13.930072 6.230388 6.362753 0.001245 0.000490 0.005216 df C 5.404130 16.449102 19.961456 0.000046 0.001383 -0.005745 df C 13.688396 6.159367 19.945971 0.001187 0.000024 -0.005768 df C 3.161549 24.799001 18.914955 0.001802 0.000167 0.001442 df C 3.414753 24.763546 7.045904 0.001483 -0.000467 -0.001436 df C 14.419108 20.712995 2.052023 0.003290 -0.000397 0.003677 df C 14.248166 20.804450 24.312305 -0.003832 -0.001999 -0.000253 df C 10.451485 29.685143 19.965290 -0.000757 -0.000445 -0.005857 df C 23.485005 31.775458 20.038916 0.001140 -0.000885 -0.005597 df C 23.587721 31.786320 6.455679 0.000962 -0.000187 0.005724 df C 10.550378 29.682088 6.371940 -0.000917 -0.001080 0.005801 df C 22.270941 22.543935 2.350023 0.020820 -0.003670 -0.007767 df C 31.658307 29.481409 7.487576 -0.001093 -0.002049 -0.001583 df C 31.800029 29.410039 19.397223 -0.001518 -0.001513 0.001763 df C 22.628433 21.884172 24.408300 -0.003456 -0.001376 -0.003944 df C 32.364527 20.787827 20.236491 -0.000529 0.000886 -0.005911 df C 27.589943 8.439538 20.239352 0.003751 -0.002543 -0.004127 df C 27.698619 8.479343 6.364845 0.003836 -0.002720 0.004332 df C 32.365443 20.846275 6.455597 -0.000832 0.001111 0.005793 df C 19.995184 13.963293 2.080566 -0.003855 0.002687 0.003674 df C 21.571408 2.400340 7.180345 0.000362 0.000097 0.004557 df C 21.503956 2.306933 19.240046 -0.000662 0.000243 -0.004221 df C 19.748931 13.936325 24.418785 0.000292 -0.002229 -0.000733 df H 4.956905 15.116154 4.800645 -0.000063 0.000348 -0.000031 df H 6.560468 18.115825 5.106532 -0.000625 0.000591 0.000748 df H 4.118106 17.270698 7.292593 0.000152 -0.000459 0.000322 df H 12.302897 4.942887 6.267794 0.000174 -0.000530 0.000913 df H 15.547470 5.215146 7.170431 -0.001012 -0.001978 0.000059 df H 14.365950 6.938735 4.466076 -0.002353 -0.000489 -0.000652 df H 6.140545 16.644302 21.887232 -0.000888 -0.002305 0.000506 df H 3.788682 15.143857 19.960282 -0.000652 -0.000022 -0.000948 df H 4.795421 18.283528 19.211356 -0.001849 -0.000342 0.000061 df H 15.360305 5.189280 19.197417 -0.000927 -0.001827 -0.000069 df H 12.069281 4.859511 19.892805 0.000040 -0.000714 -0.000994 df H 14.006568 6.795883 21.892072 -0.002398 -0.000348 0.000550 df H 3.442435 24.664394 20.961324 -0.000312 -0.000045 -0.000120 df H 1.596014 23.573437 18.328561 -0.000138 0.000522 -0.000776 df H 2.745770 26.757912 18.379518 -0.000571 -0.000391 -0.000900 df H 1.833775 23.525832 7.560868 -0.000017 0.000638 0.000789 df H 3.785457 24.636690 5.013662 -0.000348 0.000210 0.000114 df H 2.963575 26.718779 7.566402 -0.000426 -0.000330 0.000868 df H 13.117467 19.355907 1.179130 -0.000757 0.000903 0.000125 df H 16.365046 20.030169 1.874642 -0.000166 0.000507 -0.001203 df H 14.239165 22.559918 1.125607 -0.000880 0.000050 -0.000035 df H 15.913665 22.014842 24.563463 0.000904 -0.001044 -0.000882 df H 14.724002 18.844954 24.791651 0.000746 0.000120 -0.000591 df H 12.692073 21.468748 25.503612 0.000611 -0.000175 0.000344 df H 10.833629 29.097137 21.915096 0.000809 0.002122 0.000434 df H 8.783095 28.710969 19.213877 -0.001189 0.001553 0.000013 df H 10.128498 31.735523 19.905877 -0.000449 0.000192 -0.001004 df H 23.141869 33.823884 20.054692 0.000412 0.000421 -0.000859 df H 25.383851 31.410813 19.292236 0.000229 0.002053 -0.000012 df H 23.286757 31.023018 21.958349 -0.001465 0.001923 0.000544 df H 23.240783 33.833309 6.485330 0.000312 0.000290 0.001053 df H 23.428979 31.083150 4.513316 -0.001413 0.001733 -0.000633 df H 25.473449 31.406927 7.229915 0.000353 0.001873 -0.000025 df H 8.865008 28.734184 7.119557 -0.001150 0.001681 0.000010 df H 10.955836 29.057066 4.438717 0.000807 0.002284 -0.000635 df H 10.239804 31.735461 6.387558 -0.000284 0.000236 0.000955 df H 22.927535 21.304728 0.827605 -0.004325 -0.003256 0.001014 df H 22.058652 24.527119 1.781618 -0.008518 -0.000367 0.000177 df H 20.348943 21.954383 2.887268 -0.001067 0.001445 0.002337 df H 31.389509 29.214774 5.452202 0.000313 0.000326 0.000007 df H 33.572438 28.902640 8.036291 -0.000081 0.000552 0.000889 df H 31.366068 31.471345 7.992901 0.000724 -0.000059 0.001046 df H 31.551439 31.402938 18.880826 0.000724 -0.000113 -0.001022 df H 33.693107 28.779597 18.833210 0.000026 0.000594 -0.000883 df H 31.547677 29.167622 21.437470 0.000379 0.000278 -0.000036 df H 21.035733 20.563009 24.504548 0.000198 0.000084 0.001357 df H 22.136968 23.656029 25.368297 0.001067 0.000447 0.000136 df H 24.301292 21.045794 25.303149 0.000667 0.001245 0.000126 df H 32.385250 22.715553 19.472824 0.002043 0.000221 0.000176 df H 34.301675 20.039183 20.252914 0.000394 0.000290 -0.000932 df H 31.595683 20.765198 22.159992 0.001813 -0.001832 0.000584 df H 27.713227 6.740455 19.057119 0.000642 0.000044 -0.000421 df H 25.788710 8.436578 21.269049 -0.000145 -0.000589 -0.000685 df H 29.191647 8.516014 21.553078 -0.000259 0.000024 0.000137 df H 27.815747 6.780942 7.547595 0.000554 0.000175 0.000318 df H 29.316637 8.566746 5.071358 -0.000236 0.000037 -0.000205 df H 25.910655 8.464708 5.312528 -0.000163 -0.000590 0.000764 df H 32.420133 22.759789 7.251305 0.002215 0.000133 -0.000185 df H 31.512153 20.851794 4.568267 0.001547 -0.001778 -0.001000 df H 34.300302 20.099072 6.348016 0.000482 0.000122 0.001181 df H 21.833775 13.448849 1.270080 -0.000197 -0.001079 0.000025 df H 19.726974 16.013477 1.960594 0.000072 -0.000302 -0.001291 df H 18.477643 12.986696 1.060707 0.000568 -0.001028 -0.000029 df H 19.936152 2.058634 5.951773 0.000391 0.000672 -0.001172 df H 21.765510 0.860343 8.549218 0.000013 -0.000277 -0.000581 df H 23.282563 2.532288 6.015251 -0.000455 0.000368 -0.001226 df H 23.225354 2.437811 20.389807 -0.000449 0.000409 0.001213 df H 21.689043 0.771540 17.863885 0.000118 -0.000458 0.000528 df H 19.880437 1.958424 20.481449 0.000484 0.000592 0.001127 df H 21.236761 15.346154 24.726242 -0.000817 0.000789 -0.000734 df H 20.054500 12.294162 25.639988 -0.000355 0.000447 0.000396 df H 17.891946 14.773610 24.802982 0.000373 0.000759 -0.000609 df binding energy -20.3215539Ha -552.97785eV -12752.222kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.2148359Ha Electrostatic = -7.5401095Ha Exchange-correlation = 7.4954271Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3679578Ha ===================== Total DFT-D energy = -18978.5039640Ha Total Energy Binding E Time Iter Ef -18978.503964Ha -20.3215539Ha 6.0m 19 Df binding energy extrapolated to T=0K -20.3215539 Ha -552.97785 eV Evaluating last optimization step: Predicted energy change = -0.018223 Ha Actual energy change = -0.033285 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.528865 10.482318 9.427886 2 S 7.023198 11.049278 11.123304 3 Au 8.674409 10.541110 4.586600 4 S 7.249041 11.132572 2.850988 5 Au 9.528881 12.990485 6.991796 6 Au 11.742811 14.095294 8.388341 7 Au 7.086326 13.331030 5.589936 8 Au 7.653386 8.064206 6.987241 9 Au 5.567015 9.442631 8.342123 10 Au 8.613779 5.764933 5.608314 11 Au 12.341035 11.883458 7.029270 12 Au 14.361161 10.857860 8.448855 13 Au 11.756284 14.076387 5.614129 14 Au 14.399961 10.861131 5.685661 15 Au 7.199025 11.047970 6.969466 16 S 4.085880 7.999250 9.413860 17 S 16.234095 9.950455 4.582466 18 Au 12.876475 8.881993 7.043683 19 Au 11.168287 10.905856 9.412009 20 S 12.308889 11.917753 11.164981 21 Au 11.352067 10.931657 4.556179 22 S 12.802899 11.616694 2.731895 23 Au 12.716763 6.402734 8.417133 24 S 11.250738 16.080307 4.538143 25 S 11.216597 16.103522 9.442938 26 Au 10.511234 7.007238 7.016691 27 S 14.714710 5.873720 9.551743 28 Au 12.738755 6.414565 5.641430 29 S 14.748504 5.894981 4.528394 30 S 16.185644 9.940451 9.562062 31 Au 8.571476 5.762225 8.374410 32 S 6.834391 4.630136 9.425728 33 S 6.898344 4.626059 4.523258 34 S 6.966187 15.394530 4.516752 35 Au 10.231892 8.406623 9.462371 36 S 10.500185 6.851432 11.182306 37 Au 10.324672 8.451461 4.590778 38 S 10.511773 6.926436 2.852894 39 Au 7.067076 13.332648 8.354477 40 Au 5.585939 9.417887 5.574313 41 S 4.153603 7.955780 4.409545 42 S 6.931818 15.381850 9.446632 43 Au 5.594582 6.426721 10.051691 44 Au 5.762268 6.472083 3.825578 45 Au 9.101987 15.574496 10.078199 46 Au 9.139676 15.563482 3.883985 47 Au 15.185986 7.996305 10.198703 48 Au 15.224359 8.023759 3.907143 49 Au 10.876867 4.795674 3.573797 50 S 11.181216 2.824986 4.708696 51 Au 11.140815 2.788920 6.995291 52 Au 10.818543 4.730776 10.440430 53 S 11.127246 2.777709 9.281797 54 Au 13.986973 13.278102 3.729941 55 S 15.541638 14.559310 4.831063 56 Au 15.536969 14.601611 7.123008 57 Au 14.017873 13.279430 10.510941 58 S 15.575396 14.553031 9.415848 59 Au 5.209121 11.889970 3.534887 60 S 3.305510 12.572109 4.610832 61 Au 3.242429 12.588395 6.902369 62 Au 5.051048 11.881677 10.358206 63 S 3.208187 12.586064 9.194477 64 Au 10.042850 9.953993 6.986095 65 C 2.999338 8.754672 3.240833 66 C 7.371477 3.296979 3.367024 67 C 2.859742 8.704490 10.563148 68 C 7.243587 3.259397 10.554953 69 C 1.673019 13.123066 10.009363 70 C 1.807009 13.104304 3.728532 71 C 7.630264 10.960845 1.085884 72 C 7.539804 11.009241 12.865518 73 C 5.530688 15.708701 10.565176 74 C 12.427730 16.814848 10.604138 75 C 12.482084 16.820596 3.416198 76 C 5.583019 15.707085 3.371885 77 C 11.785274 11.929737 1.243579 78 C 16.752855 15.600890 3.962254 79 C 16.827850 15.563123 10.264569 80 C 11.974451 11.580605 12.916316 81 C 17.126570 11.000444 10.708690 82 C 14.599969 4.466011 10.710204 83 C 14.657478 4.487075 3.368131 84 C 17.127055 11.031374 3.416155 85 C 10.580996 7.389057 1.100988 86 C 11.415098 1.270205 3.799675 87 C 11.379403 1.220776 10.181394 88 C 10.450684 7.374785 12.921865 89 H 2.623081 7.999124 2.540392 90 H 3.471650 9.586482 2.702260 91 H 2.179208 9.139260 3.859074 92 H 6.510413 2.615663 3.316774 93 H 8.227367 2.759737 3.794428 94 H 7.602134 3.671821 2.363346 95 H 3.249436 8.807785 11.582224 96 H 2.004884 8.013784 10.562526 97 H 2.537627 9.675226 10.166212 98 H 8.128324 2.746049 10.158836 99 H 6.386788 2.571543 10.526819 100 H 7.411956 3.596226 11.584786 101 H 1.821658 13.051835 11.092255 102 H 0.844574 12.474526 9.699057 103 H 1.452999 14.159677 9.726022 104 H 0.970392 12.449334 4.001039 105 H 2.003178 13.037175 2.653116 106 H 1.568257 14.138969 4.003968 107 H 6.941465 10.242705 0.623969 108 H 8.660010 10.599509 0.992018 109 H 7.535042 11.938195 0.595645 110 H 8.421149 11.649753 12.998425 111 H 7.791607 9.972320 13.119176 112 H 6.716356 11.360772 13.495930 113 H 5.732910 15.397542 11.596969 114 H 4.647814 15.193191 10.167546 115 H 5.359770 16.793715 10.533736 116 H 12.246150 17.898828 10.612486 117 H 13.432555 16.621886 10.209012 118 H 12.322821 16.416674 11.619858 119 H 12.298493 17.903816 3.431889 120 H 12.398082 16.448494 2.388344 121 H 13.479969 16.619830 3.825906 122 H 4.691160 15.205475 3.767507 123 H 5.797579 15.376337 2.348868 124 H 5.418671 16.793683 3.380150 125 H 12.132729 11.273977 0.437950 126 H 11.672936 12.979192 0.942792 127 H 10.768197 11.617759 1.527877 128 H 16.610613 15.459793 2.885181 129 H 17.765769 15.294618 4.252622 130 H 16.598208 16.653918 4.229661 131 H 16.696302 16.617719 9.991303 132 H 17.829624 15.229507 9.966106 133 H 16.694311 15.434841 11.344220 134 H 11.131631 10.881476 12.967249 135 H 11.714379 12.518232 13.424325 136 H 12.859690 11.136955 13.389850 137 H 17.137536 12.020553 10.304575 138 H 18.151665 10.604279 10.717380 139 H 16.719715 10.988470 11.726563 140 H 14.665208 3.566895 10.084593 141 H 13.646797 4.464445 11.255096 142 H 15.447554 4.506481 11.405398 143 H 14.719460 3.588320 3.994015 144 H 15.513696 4.533327 2.683647 145 H 13.711328 4.479330 2.811269 146 H 17.155995 12.043962 3.837225 147 H 16.675513 11.034294 2.417423 148 H 18.150938 10.635971 3.359226 149 H 11.553936 7.116824 0.672097 150 H 10.439065 8.473967 1.037502 151 H 9.777948 6.872264 0.561302 152 H 10.549758 1.089382 3.149543 153 H 11.517812 0.455274 4.524051 154 H 12.320602 1.340029 3.183134 155 H 12.290328 1.290034 10.789821 156 H 11.477347 0.408281 9.453161 157 H 10.520274 1.036353 10.838316 158 H 11.238010 8.120835 13.084564 159 H 10.612385 6.505790 13.568097 160 H 9.468010 7.817858 13.125173 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.029287 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.085170 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -18978.5039640 -0.0332847 0.028918 0.328359 Step 12 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.332847E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.289177E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.328359E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.151403Ha -19.9689926Ha 1.41E-02 6.1m 1 Ef -18978.169751Ha -19.9873406Ha 1.11E-02 6.1m 2 Ef -18978.176865Ha -19.9944546Ha 2.33E-03 6.1m 3 Ef -18978.176263Ha -19.9938527Ha 9.23E-04 6.1m 4 Ef -18978.176111Ha -19.9937005Ha 4.89E-04 6.2m 5 Ef -18978.176081Ha -19.9936709Ha 2.23E-04 6.2m 6 Ef -18978.176083Ha -19.9936725Ha 8.97E-05 6.2m 7 Ef -18978.176082Ha -19.9936717Ha 5.51E-05 6.2m 8 Ef -18978.176084Ha -19.9936735Ha 2.29E-05 6.2m 9 Ef -18978.176085Ha -19.9936750Ha 1.22E-05 6.3m 10 Ef -18978.176087Ha -19.9936768Ha 6.87E-06 6.3m 11 Ef -18978.176088Ha -19.9936779Ha 3.42E-06 6.3m 12 Ef -18978.176088Ha -19.9936784Ha 1.96E-06 6.3m 13 Ef -18978.176089Ha -19.9936788Ha 9.51E-07 6.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15089Ha -4.106eV Energy of Lowest Unoccupied Molecular Orbital: -0.12085Ha -3.288eV 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 16.110697 19.812140 17.807237 0.008213 -0.003833 0.004040 df S 13.258860 20.888243 21.036037 0.000961 0.007734 -0.004687 df Au 16.389738 19.918169 8.655448 0.006239 -0.004859 -0.002606 df S 13.671026 21.049426 5.350231 -0.000073 -0.002940 0.005307 df Au 18.017497 24.543457 13.197994 -0.001326 0.008618 -0.000163 df Au 22.223851 26.650795 15.842929 0.001256 -0.001795 -0.005416 df Au 13.374844 25.196896 10.538621 -0.000238 -0.001541 0.004443 df Au 14.466468 15.233259 13.204470 -0.006607 -0.005746 0.000101 df Au 10.497871 17.855513 15.768313 0.000824 0.001900 -0.004384 df Au 16.286043 10.855282 10.594941 0.001519 -0.000001 0.004430 df Au 23.332574 22.447174 13.273524 0.006936 0.004048 0.000243 df Au 27.169750 20.525358 15.970446 0.000998 0.000487 -0.005776 df Au 22.249290 26.605727 10.580878 0.001127 0.001604 0.006226 df Au 27.243004 20.522680 10.729030 -0.001986 0.001991 0.004227 df Au 13.611230 20.875119 13.160766 -0.008036 0.003560 0.000301 df S 7.677905 15.142810 17.854404 0.014398 -0.004194 0.004261 df S 30.710884 18.816627 8.568500 -0.011790 -0.008200 -0.002969 df Au 24.341643 16.770614 13.310727 0.007252 -0.002813 -0.000343 df Au 21.126538 20.617353 17.786162 -0.008644 -0.005555 0.003872 df S 23.282920 22.528219 21.145552 0.001796 -0.002798 -0.005587 df Au 21.476639 20.642941 8.602211 -0.010676 -0.009717 0.000719 df S 24.164321 21.944148 5.130112 -0.000659 0.015706 0.004867 df Au 24.037744 12.062365 15.920219 -0.003423 0.000525 -0.004496 df S 21.310250 30.415333 8.503855 -0.009430 -0.011452 -0.005184 df S 21.246502 30.468688 17.874910 -0.010740 -0.010637 0.004479 df Au 19.867997 13.229691 13.264265 -0.000770 -0.006377 -0.000375 df S 27.787377 11.036170 18.130369 -0.001429 0.014703 0.004640 df Au 24.079474 12.076921 10.659157 -0.002706 0.000122 0.004643 df S 27.849334 11.063238 8.486087 -0.001900 0.014984 -0.004756 df S 30.631592 18.806491 18.132772 -0.012473 -0.007170 0.004695 df Au 16.201440 10.855944 15.840061 0.000684 -0.000444 -0.004873 df S 12.917298 8.699796 17.877785 -0.000336 0.014613 0.005101 df S 13.048421 8.682139 8.489123 -0.001163 0.014269 -0.003292 df S 13.129313 29.105548 8.456885 0.013260 -0.006990 -0.004136 df Au 19.341904 15.871141 17.881127 -0.000214 0.008869 0.002555 df S 19.844656 12.929262 21.159296 0.000861 -0.002391 -0.004422 df Au 19.518598 15.937833 8.664601 -0.003459 0.009084 -0.002826 df S 19.875045 13.036262 5.349971 0.006496 0.001904 0.005782 df Au 13.338177 25.209100 15.780405 0.000126 -0.000243 -0.004761 df Au 10.538040 17.802901 10.521316 0.001412 0.002583 0.004657 df S 7.823278 15.076920 8.254661 0.013972 -0.006684 -0.005034 df S 13.064903 29.095583 17.885974 0.013241 -0.007329 0.005093 df Au 10.555741 12.136545 19.034046 0.001662 0.001552 -0.003869 df Au 10.874706 12.206501 7.201758 0.000925 0.002414 0.004229 df Au 17.209106 29.462986 19.055684 0.000117 -0.002157 -0.003918 df Au 17.279670 29.430185 7.289565 0.000210 -0.002311 0.003928 df Au 28.723503 15.093606 19.306030 -0.002260 0.000048 -0.004381 df Au 28.783751 15.130193 7.343804 -0.002137 -0.000043 0.004026 df Au 20.571801 8.995252 6.740589 -0.001542 -0.000561 -0.000592 df S 21.153649 5.250893 8.886859 -0.001422 0.001304 0.000872 df Au 21.079226 5.164381 13.227774 -0.000216 0.001554 0.000151 df Au 20.448369 8.890471 19.751138 -0.000776 0.001167 0.000571 df S 21.033123 5.173455 17.569550 0.000872 0.001445 -0.001046 df Au 26.437254 25.091027 7.048197 0.000701 -0.002485 0.001257 df S 29.386898 27.542875 9.135992 -0.000955 0.000267 -0.001671 df Au 29.401486 27.629208 13.482139 -0.002745 -0.002507 -0.000024 df Au 26.538766 25.101354 19.902598 0.001219 0.001015 -0.000617 df S 29.510412 27.516708 17.828737 -0.001453 -0.000580 0.000142 df Au 9.798983 22.483998 6.668265 -0.000159 0.002050 0.000211 df S 6.176229 23.783419 8.703373 0.002137 -0.001388 -0.000060 df Au 6.035902 23.822022 13.047121 0.001471 0.000061 0.000170 df Au 9.502201 22.480008 19.593458 -0.000598 -0.001592 -0.000083 df S 5.994556 23.822519 17.393300 0.001560 -0.002499 -0.000066 df Au 18.985595 18.802219 13.197086 0.000800 -0.000904 -0.003391 df C 5.807044 16.632321 5.918525 -0.004821 -0.001274 0.004178 df C 14.050364 6.276309 6.221002 0.000232 -0.001703 0.003967 df C 5.496560 16.567977 20.118461 -0.002586 0.000296 -0.004577 df C 13.802378 6.218316 20.107793 -0.000177 -0.002126 -0.005167 df C 3.096510 24.815848 18.960390 0.000881 0.000650 0.000548 df C 3.355386 24.782042 7.007305 0.000526 -0.000394 -0.000663 df C 14.361543 20.709075 2.001247 0.002063 0.000696 0.001605 df C 14.221203 20.876678 24.339780 -0.002507 -0.003035 0.000081 df C 10.454622 29.567630 20.094554 -0.002091 0.001865 -0.005304 df C 23.547457 31.660344 20.155029 0.001407 0.001558 -0.004422 df C 23.650629 31.659559 6.291767 0.001027 0.002120 0.004508 df C 10.554809 29.542751 6.199870 -0.001810 0.001016 0.004632 df C 22.154304 22.757438 2.429670 0.012145 -0.005903 -0.006243 df C 31.640841 29.531233 7.462939 -0.000173 -0.001570 -0.000729 df C 31.887435 29.399737 19.454114 -0.000583 -0.001059 0.000943 df C 22.651102 21.868757 24.458492 -0.001876 -0.000038 -0.001660 df C 32.253024 20.860346 20.385632 0.002211 0.000927 -0.005013 df C 27.447828 8.488136 20.440467 0.003350 -0.003439 -0.003619 df C 27.552917 8.509374 6.176417 0.003389 -0.003594 0.003898 df C 32.221603 20.909054 6.271273 0.002028 0.000774 0.004217 df C 20.057098 13.913387 2.033783 -0.003865 0.001075 0.001347 df C 21.581108 2.308153 7.161689 0.000575 -0.000146 0.002415 df C 21.511504 2.233559 19.284299 -0.000654 -0.000046 -0.002149 df C 19.765112 13.879580 24.465168 -0.000106 -0.001089 -0.000158 df H 5.128287 15.206290 4.575350 0.000065 0.000275 -0.000097 df H 6.811542 18.155043 4.929779 -0.000234 0.000373 0.000364 df H 4.216135 17.428128 6.982984 -0.000445 -0.000435 -0.000025 df H 12.469216 4.945424 6.021857 0.000172 -0.000456 0.000640 df H 15.687071 5.302464 7.039977 -0.000229 -0.000662 0.000276 df H 14.529189 7.082973 4.374532 -0.001905 -0.000627 -0.000540 df H 6.342472 16.791624 21.995327 -0.000992 -0.001852 0.000173 df H 3.843310 15.319191 20.232170 -0.000213 0.000642 -0.000304 df H 4.932107 18.409418 19.352188 -0.000318 -0.000010 -0.000124 df H 15.490287 5.288091 19.345381 -0.000290 -0.000461 -0.000202 df H 12.224865 4.871622 20.168034 0.000344 -0.000465 -0.000284 df H 14.171834 6.955909 22.008309 -0.001769 -0.000476 0.000495 df H 3.406960 24.669928 21.001998 -0.000103 -0.000056 -0.000108 df H 1.531226 23.581573 18.391750 -0.000181 0.000296 -0.000375 df H 2.668530 26.778410 18.448503 -0.000490 -0.000151 -0.000388 df H 1.768864 23.542953 7.501070 -0.000084 0.000525 0.000407 df H 3.756961 24.642606 4.981176 -0.000119 0.000175 0.000048 df H 2.899331 26.742508 7.504215 -0.000378 -0.000048 0.000452 df H 13.063757 19.342560 1.137375 -0.000436 0.000626 -0.000155 df H 16.306404 20.015647 1.845842 -0.000074 0.000350 -0.000206 df H 14.193842 22.549049 1.060025 -0.000647 -0.000097 -0.000316 df H 15.869310 22.109553 24.599019 0.000764 -0.000666 -0.000241 df H 14.696139 18.930408 24.871832 0.000486 0.000135 0.000047 df H 12.639250 21.556076 25.489627 0.000199 0.000001 -0.000038 df H 10.898946 28.892580 22.002385 0.000614 0.001605 0.000530 df H 8.814836 28.555799 19.331405 -0.000207 0.000360 -0.000268 df H 10.064803 31.605748 20.141014 -0.000696 0.000001 -0.000180 df H 23.269762 33.713891 20.274648 0.000484 0.000228 -0.000362 df H 25.432251 31.249358 19.396613 -0.000110 0.000468 -0.000246 df H 23.317664 30.807378 22.028352 -0.000850 0.001643 0.000297 df H 23.373631 33.714845 6.212120 0.000570 0.000211 0.000343 df H 23.458137 30.852624 4.393725 -0.000967 0.001434 -0.000148 df H 25.522411 31.234864 7.077321 0.000169 0.000377 0.000209 df H 8.898295 28.556573 6.960957 -0.000281 0.000439 0.000283 df H 11.025154 28.824745 4.314883 0.000592 0.001834 -0.000326 df H 10.174651 31.581028 6.102195 -0.000754 0.000045 0.000258 df H 22.799819 21.633088 0.815390 -0.002702 -0.002401 0.001233 df H 22.124375 24.792853 2.041145 -0.004007 0.000811 0.001603 df H 20.208291 22.210923 2.904875 -0.001068 0.000454 0.000356 df H 31.340975 29.242397 5.434552 0.000158 0.000115 0.000010 df H 33.569245 28.972085 7.980025 0.000078 0.000449 0.000378 df H 31.331868 31.522678 7.951315 0.000527 0.000084 0.000584 df H 31.645922 31.401785 18.972263 0.000478 0.000115 -0.000518 df H 33.780688 28.762732 18.898898 0.000185 0.000369 -0.000404 df H 31.617669 29.126270 21.488383 0.000162 0.000193 -0.000093 df H 21.053061 20.549906 24.504054 -0.000114 -0.000127 0.000251 df H 22.145783 23.625374 25.438283 0.000623 0.000279 0.000378 df H 24.309064 21.004486 25.355058 0.000248 0.000856 0.000289 df H 32.225979 22.778781 19.599096 0.000274 0.000286 -0.000176 df H 34.209618 20.178983 20.518694 0.000654 0.000314 -0.000480 df H 31.366874 20.833094 22.257953 0.001127 -0.001425 0.000645 df H 27.530936 6.725223 19.353212 0.000560 -0.000120 -0.000097 df H 25.632475 8.599713 21.439961 -0.000209 -0.000477 -0.000535 df H 29.030808 8.581970 21.776171 -0.000261 0.000089 0.000157 df H 27.636010 6.749380 7.267439 0.000538 -0.000007 0.000043 df H 29.149824 8.612895 4.857480 -0.000210 0.000070 -0.000246 df H 25.747220 8.605361 5.157477 -0.000235 -0.000501 0.000503 df H 32.228261 22.814984 7.086146 0.000409 0.000161 0.000205 df H 31.242248 20.902548 4.446937 0.001149 -0.001290 -0.000281 df H 34.171620 20.238818 6.032369 0.000529 0.000469 0.000349 df H 21.905635 13.411509 1.239042 -0.000215 -0.000757 -0.000242 df H 19.794684 15.967464 1.951099 0.000063 0.000011 -0.000136 df H 18.545460 12.960430 0.983917 0.000458 -0.000620 -0.000367 df H 19.938300 1.960180 5.945815 0.000203 0.000337 -0.000783 df H 21.772435 0.781040 8.545842 0.000006 -0.000041 -0.000180 df H 23.295822 2.426887 6.002339 -0.000255 0.000094 -0.000689 df H 23.236742 2.361081 20.427085 -0.000241 0.000193 0.000737 df H 21.698249 0.708477 17.896410 0.000076 -0.000207 0.000116 df H 19.882793 1.875162 20.515205 0.000318 0.000215 0.000740 df H 21.263190 15.273173 24.800349 -0.000458 0.000592 -0.000156 df H 20.077093 12.208182 25.644831 -0.000187 0.000277 -0.000006 df H 17.910376 14.706999 24.882844 0.000171 0.000556 -0.000148 df binding energy -20.3588480Ha -553.99268eV -12775.625kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.2410669Ha Electrostatic = -7.4841962Ha Exchange-correlation = 7.4256620Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3651692Ha ===================== Total DFT-D energy = -18978.5412581Ha Total Energy Binding E Time Iter Ef -18978.541258Ha -20.3588480Ha 6.4m 15 Df binding energy extrapolated to T=0K -20.3588480 Ha -553.99268 eV Evaluating last optimization step: Predicted energy change = -0.029287 Ha Actual energy change = -0.037294 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.525414 10.484133 9.423184 2 S 7.016287 11.053582 11.131791 3 Au 8.673076 10.540241 4.580266 4 S 7.234396 11.138876 2.831220 5 Au 9.534449 12.987838 6.984078 6 Au 11.760356 14.102993 8.383717 7 Au 7.077663 13.333623 5.576798 8 Au 7.655325 8.061094 6.987505 9 Au 5.555234 9.448731 8.344232 10 Au 8.618203 5.744368 5.606602 11 Au 12.347066 11.878533 7.024046 12 Au 14.377613 10.861552 8.451196 13 Au 11.773817 14.079145 5.599159 14 Au 14.416377 10.860135 5.677558 15 Au 7.202753 11.046637 6.964377 16 S 4.062973 8.013230 9.448144 17 S 16.251500 9.957330 4.534255 18 Au 12.881043 8.874627 7.043733 19 Au 11.179682 10.910233 9.412032 20 S 12.320791 11.921420 11.189744 21 Au 11.364948 10.923774 4.552094 22 S 12.787208 11.612343 2.714738 23 Au 12.720226 6.383129 8.424617 24 S 11.276898 16.095101 4.500046 25 S 11.243165 16.123335 9.458995 26 Au 10.513691 7.000851 7.019147 27 S 14.704447 5.840090 9.594178 28 Au 12.742309 6.390831 5.640583 29 S 14.737233 5.854414 4.490644 30 S 16.209540 9.951967 9.595450 31 Au 8.573433 5.744718 8.382199 32 S 6.835540 4.603734 9.460516 33 S 6.904927 4.594390 4.492250 34 S 6.947733 15.401993 4.475191 35 Au 10.235295 8.398646 9.462285 36 S 10.501340 6.841871 11.197017 37 Au 10.328797 8.433938 4.585110 38 S 10.517421 6.898493 2.831083 39 Au 7.058259 13.340081 8.350631 40 Au 5.576491 9.420890 5.567641 41 S 4.139901 7.978363 4.368178 42 S 6.913649 15.396720 9.464850 43 Au 5.585858 6.422383 10.072384 44 Au 5.754647 6.459402 3.811006 45 Au 9.106667 15.591141 10.083834 46 Au 9.144007 15.573783 3.857471 47 Au 15.199823 7.987193 10.216311 48 Au 15.231705 8.006553 3.886174 49 Au 10.886128 4.760082 3.566966 50 S 11.194029 2.778653 4.702723 51 Au 11.154646 2.732873 6.999837 52 Au 10.820811 4.704635 10.451852 53 S 11.130249 2.737675 9.297406 54 Au 13.989992 13.277600 3.729745 55 S 15.550877 14.575062 4.834559 56 Au 15.558596 14.620747 7.134441 57 Au 14.043710 13.283065 10.532001 58 S 15.616237 14.561215 9.434561 59 Au 5.185398 11.898019 3.528694 60 S 3.268320 12.585643 4.605627 61 Au 3.194062 12.606071 6.904239 62 Au 5.028348 11.895908 10.368411 63 S 3.172183 12.606334 9.204138 64 Au 10.046744 9.949706 6.983597 65 C 3.072955 8.801445 3.131949 66 C 7.435132 3.321280 3.292012 67 C 2.908654 8.767396 10.646231 68 C 7.303904 3.290591 10.640586 69 C 1.638603 13.131981 10.033406 70 C 1.775594 13.114092 3.708106 71 C 7.599802 10.958771 1.059014 72 C 7.525537 11.047462 12.880057 73 C 5.532348 15.646516 10.633580 74 C 12.460777 16.753933 10.665582 75 C 12.515374 16.753517 3.329460 76 C 5.585365 15.633351 3.280830 77 C 11.723553 12.042718 1.285726 78 C 16.743612 15.627255 3.949217 79 C 16.874104 15.557671 10.294674 80 C 11.986447 11.572448 12.942877 81 C 17.067566 11.038820 10.787612 82 C 14.524765 4.491728 10.816630 83 C 14.580376 4.502967 3.268419 84 C 17.050938 11.064595 3.318615 85 C 10.613759 7.362647 1.076232 86 C 11.420231 1.221422 3.789802 87 C 11.383398 1.181948 10.204811 88 C 10.459247 7.344758 12.946409 89 H 2.713773 8.046822 2.421171 90 H 3.604513 9.607235 2.608727 91 H 2.231083 9.222568 3.695236 92 H 6.598425 2.617006 3.186629 93 H 8.301240 2.805943 3.725395 94 H 7.688515 3.748148 2.314903 95 H 3.356292 8.885745 11.639426 96 H 2.033792 8.106567 10.706403 97 H 2.609959 9.741845 10.240737 98 H 8.197107 2.798337 10.237135 99 H 6.469120 2.577951 10.672464 100 H 7.499411 3.680908 11.646295 101 H 1.802886 13.054764 11.113779 102 H 0.810290 12.478831 9.732495 103 H 1.412125 14.170524 9.762527 104 H 0.936042 12.458394 3.969395 105 H 1.988098 13.040305 2.635925 106 H 1.534260 14.151526 3.971059 107 H 6.913042 10.235642 0.601873 108 H 8.628977 10.591824 0.976778 109 H 7.511058 11.932443 0.560941 110 H 8.397677 11.699871 13.017240 111 H 7.776862 10.017540 13.161607 112 H 6.688403 11.406984 13.488530 113 H 5.767474 15.289295 11.643161 114 H 4.664610 15.111078 10.229739 115 H 5.326064 16.725042 10.658166 116 H 12.313828 17.840623 10.728881 117 H 13.458168 16.536448 10.264245 118 H 12.339176 16.302563 11.656902 119 H 12.368793 17.841128 3.287312 120 H 12.413511 16.326506 2.325059 121 H 13.505878 16.528778 3.745157 122 H 4.708775 15.111488 3.683580 123 H 5.834260 15.253398 2.283338 124 H 5.384194 16.711960 3.229142 125 H 12.065145 11.447737 0.431486 126 H 11.707715 13.119813 1.080128 127 H 10.693767 11.753514 1.537194 128 H 16.584930 15.474410 2.875841 129 H 17.764079 15.331367 4.222847 130 H 16.580111 16.681083 4.207655 131 H 16.746300 16.617109 10.039689 132 H 17.875970 15.220583 10.000866 133 H 16.731350 15.412958 11.371162 134 H 11.140800 10.874542 12.966987 135 H 11.719044 12.502009 13.461360 136 H 12.863803 11.115095 13.417319 137 H 17.053254 12.054012 10.371395 138 H 18.102950 10.678258 10.858025 139 H 16.598635 11.024399 11.778401 140 H 14.568744 3.558835 10.241279 141 H 13.564121 4.550772 11.345539 142 H 15.362442 4.541383 11.523453 143 H 14.624347 3.571618 3.845763 144 H 15.425423 4.557748 2.570468 145 H 13.624842 4.553761 2.729219 146 H 17.054461 12.073170 3.749827 147 H 16.532686 11.061152 2.353218 148 H 18.082843 10.709922 3.192192 149 H 11.591963 7.097065 0.655673 150 H 10.474896 8.449618 1.032477 151 H 9.813835 6.858364 0.520666 152 H 10.550894 1.037282 3.146390 153 H 11.521476 0.413309 4.522265 154 H 12.327618 1.284253 3.176301 155 H 12.296354 1.249430 10.809548 156 H 11.482219 0.374910 9.470373 157 H 10.521521 0.992293 10.856179 158 H 11.251996 8.082215 13.123779 159 H 10.624340 6.460292 13.570660 160 H 9.477763 7.782609 13.167434 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.022093 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.510226 Norm of Displacement of Cartesian Coordinates: 1.845493 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -18978.5412581 -0.0372941 0.017976 0.302608 Step 13 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.372941E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.179762E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.302608E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.185350Ha -20.0029395Ha 1.40E-02 6.6m 1 Ef -18978.198077Ha -20.0156667Ha 1.09E-02 6.6m 2 Ef -18978.205154Ha -20.0227437Ha 2.25E-03 6.6m 3 Ef -18978.204563Ha -20.0221528Ha 9.43E-04 6.6m 4 Ef -18978.204417Ha -20.0220069Ha 5.02E-04 6.7m 5 Ef -18978.204387Ha -20.0219768Ha 2.25E-04 6.7m 6 Ef -18978.204391Ha -20.0219812Ha 8.81E-05 6.7m 7 Ef -18978.204391Ha -20.0219813Ha 5.29E-05 6.7m 8 Ef -18978.204393Ha -20.0219831Ha 2.36E-05 6.7m 9 Ef -18978.204395Ha -20.0219845Ha 1.21E-05 6.8m 10 Ef -18978.204396Ha -20.0219861Ha 6.77E-06 6.8m 11 Ef -18978.204397Ha -20.0219871Ha 3.61E-06 6.8m 12 Ef -18978.204398Ha -20.0219876Ha 2.06E-06 6.8m 13 Ef -18978.204398Ha -20.0219880Ha 1.02E-06 6.8m 14 Ef -18978.204398Ha -20.0219881Ha 5.76E-07 6.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15200Ha -4.136eV Energy of Lowest Unoccupied Molecular Orbital: -0.12178Ha -3.314eV 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 16.104116 19.814670 17.796680 0.006435 -0.003564 0.002959 df S 13.252699 20.891965 21.051282 0.002745 0.007822 -0.003177 df Au 16.387226 19.914560 8.642453 0.005206 -0.004039 -0.001056 df S 13.651794 21.054908 5.311657 0.000166 -0.003535 0.003342 df Au 18.025450 24.537911 13.182795 -0.001198 0.007992 -0.000115 df Au 22.251576 26.665071 15.833889 0.002537 -0.002757 -0.004825 df Au 13.358041 25.201709 10.513669 -0.001161 -0.002847 0.003787 df Au 14.469822 15.226359 13.203620 -0.006153 -0.005312 0.000067 df Au 10.476291 17.862778 15.771052 0.000926 0.003401 -0.003881 df Au 16.293361 10.817564 10.590347 0.003237 -0.000071 0.003845 df Au 23.342039 22.438767 13.262675 0.005739 0.003157 0.000117 df Au 27.199383 20.531912 15.973313 0.000381 0.001963 -0.005101 df Au 22.276316 26.611742 10.552683 0.002754 0.000462 0.005376 df Au 27.272624 20.520531 10.712709 -0.002423 0.003475 0.003569 df Au 13.616568 20.871248 13.150287 -0.006893 0.002879 0.000193 df S 7.637408 15.162544 17.909159 0.011003 -0.003682 0.003417 df S 30.744224 18.826663 8.489705 -0.009068 -0.007218 -0.001908 df Au 24.349625 16.757986 13.309522 0.006676 -0.002533 -0.000377 df Au 21.144914 20.626118 17.784035 -0.007461 -0.004473 0.002521 df S 23.294183 22.530414 21.189928 0.001659 -0.003481 -0.003574 df Au 21.499235 20.626374 8.592391 -0.008612 -0.007618 -0.000241 df S 24.128401 21.935065 5.093378 -0.000500 0.011930 0.003948 df Au 24.045771 12.029083 15.933234 -0.003832 -0.000209 -0.003657 df S 21.350930 30.443590 8.441036 -0.007467 -0.008732 -0.004232 df S 21.288854 30.504243 17.897451 -0.008740 -0.007825 0.003455 df Au 19.872783 13.217821 13.267434 -0.000667 -0.005293 -0.000196 df S 27.773182 10.981700 18.199301 -0.000969 0.010853 0.003139 df Au 24.087651 12.035781 10.656341 -0.003122 -0.000569 0.003878 df S 27.833770 10.995141 8.425384 -0.001439 0.011030 -0.003260 df S 30.676922 18.826392 18.183016 -0.009826 -0.006072 0.003690 df Au 16.204010 10.824240 15.853308 0.002244 -0.000572 -0.004148 df S 12.918236 8.652813 17.935146 -0.000249 0.011535 0.003832 df S 13.060505 8.625492 8.434125 -0.001387 0.011007 -0.002212 df S 13.094507 29.120798 8.387706 0.010463 -0.005156 -0.003128 df Au 19.347797 15.857665 17.879781 -0.000122 0.006953 0.001553 df S 19.845834 12.917717 21.185112 0.000815 -0.000796 -0.002913 df Au 19.524616 15.904908 8.653557 -0.003085 0.007728 -0.001602 df S 19.883521 12.990731 5.309920 0.007249 0.002333 0.003909 df Au 13.321203 25.221891 15.772555 -0.000786 -0.001446 -0.004171 df Au 10.520465 17.804689 10.507808 0.000988 0.003216 0.003781 df S 7.799634 15.109595 8.186914 0.010841 -0.005048 -0.003575 df S 13.030690 29.122827 17.911210 0.010450 -0.005495 0.003952 df Au 10.539420 12.125791 19.057760 0.001330 0.001547 -0.001457 df Au 10.861329 12.181725 7.186806 0.001186 0.002071 0.001639 df Au 17.213815 29.494056 19.049504 0.000095 -0.001838 -0.001510 df Au 17.283371 29.451478 7.254518 0.000117 -0.001999 0.001605 df Au 28.752156 15.078949 19.322179 -0.002030 0.000730 -0.001757 df Au 28.801643 15.099295 7.320463 -0.001874 0.000848 0.001381 df Au 20.585947 8.943522 6.731931 -0.001527 -0.001282 -0.000769 df S 21.173386 5.182867 8.877774 -0.001665 0.000325 0.000152 df Au 21.087758 5.081779 13.233311 -0.000109 0.000912 0.000087 df Au 20.448863 8.858977 19.761363 -0.000639 -0.000234 0.000751 df S 21.031829 5.118626 17.590779 0.001093 0.000571 -0.000321 df Au 26.439147 25.071737 7.048145 0.000818 -0.000765 0.000190 df S 29.396344 27.546400 9.145961 -0.000114 0.001607 -0.001432 df Au 29.429448 27.639139 13.502827 -0.002656 -0.002447 0.000041 df Au 26.568914 25.099142 19.937680 0.001447 0.001069 -0.000105 df S 29.564212 27.518117 17.859249 0.000050 0.000606 0.000481 df Au 9.771417 22.491070 6.659789 -0.000437 0.002346 -0.000297 df S 6.128882 23.801118 8.694641 0.000733 -0.000774 -0.000373 df Au 5.971918 23.849115 13.048015 0.001145 0.000316 0.000183 df Au 9.479679 22.499242 19.601936 -0.001913 -0.001147 0.000631 df S 5.952456 23.855891 17.405200 0.000012 -0.002479 0.000038 df Au 18.991909 18.793975 13.191139 0.000698 -0.000869 -0.003016 df C 5.946341 16.700985 5.738838 -0.005075 -0.000220 0.003309 df C 14.161326 6.335685 6.084412 -0.000176 -0.003299 0.003337 df C 5.591153 16.656621 20.262004 -0.003805 0.000298 -0.003779 df C 13.892653 6.286333 20.260804 -0.000966 -0.003997 -0.003754 df C 3.058060 24.824385 18.998869 0.000264 0.001110 0.000062 df C 3.320129 24.793890 6.971996 -0.000104 -0.000298 -0.000224 df C 14.314811 20.692875 1.953240 0.001364 0.001573 0.000179 df C 14.212028 20.944090 24.359572 -0.001641 -0.003787 0.000351 df C 10.473801 29.467620 20.213385 -0.002877 0.002281 -0.003804 df C 23.580762 31.554216 20.263850 0.002020 0.003191 -0.003894 df C 23.684830 31.547203 6.139909 0.001750 0.003554 0.003990 df C 10.573651 29.429422 6.041772 -0.002649 0.001703 0.003581 df C 22.030783 22.957627 2.525068 0.004842 -0.005583 -0.004781 df C 31.615805 29.558600 7.450788 0.000517 -0.001149 -0.000266 df C 31.945544 29.384450 19.500925 0.000088 -0.000596 0.000458 df C 22.663352 21.847447 24.503540 -0.001270 0.000736 -0.000089 df C 32.151488 20.907960 20.519580 0.003970 0.001146 -0.003386 df C 27.322167 8.553053 20.619600 0.002597 -0.004013 -0.003219 df C 27.421233 8.555202 6.009503 0.002413 -0.004203 0.003298 df C 32.093835 20.941680 6.104339 0.003803 0.001399 0.003658 df C 20.121425 13.869691 1.991772 -0.004004 0.000114 -0.000118 df C 21.587698 2.239468 7.142342 0.000890 -0.000404 0.000971 df C 21.516963 2.184985 19.322108 -0.000586 -0.000382 -0.000809 df C 19.780334 13.834762 24.504939 -0.000485 -0.000377 0.000334 df H 5.293644 15.276880 4.380013 0.000260 0.000105 -0.000153 df H 7.048270 18.176985 4.783445 -0.000334 0.000366 0.000260 df H 4.330718 17.560749 6.712219 -0.000359 -0.000561 0.000109 df H 12.624509 4.973330 5.784023 0.000337 -0.000661 0.000179 df H 15.811633 5.385120 6.902340 0.000231 0.000197 0.000274 df H 14.671076 7.243762 4.293685 -0.001410 -0.000169 -0.000484 df H 6.539501 16.891983 22.088805 -0.000557 -0.001306 0.000461 df H 3.916932 15.449071 20.472922 -0.000353 0.000555 -0.000435 df H 5.046907 18.504266 19.496647 0.000499 0.000168 -0.000123 df H 15.592431 5.374162 19.503307 0.000096 0.000344 -0.000223 df H 12.349464 4.909527 20.417526 0.000633 -0.000183 -0.000381 df H 14.292769 7.124163 22.112907 -0.001211 -0.000461 0.000315 df H 3.392200 24.667709 21.036206 0.000023 -0.000041 -0.000052 df H 1.495427 23.581508 18.441858 -0.000130 0.000112 -0.000176 df H 2.618340 26.789077 18.506508 -0.000323 -0.000041 -0.000070 df H 1.729341 23.554410 7.450092 -0.000061 0.000396 0.000159 df H 3.746072 24.643017 4.951244 -0.000015 0.000129 0.000004 df H 2.862018 26.758477 7.450001 -0.000244 0.000084 0.000200 df H 13.014638 19.319271 1.104542 -0.000198 0.000323 -0.000179 df H 16.257255 19.988874 1.805008 -0.000013 0.000200 0.000226 df H 14.155077 22.526956 1.000355 -0.000419 -0.000158 -0.000352 df H 15.846480 22.196586 24.610672 0.000484 -0.000400 0.000029 df H 14.690006 19.009817 24.931180 0.000225 0.000080 0.000367 df H 12.616642 21.635427 25.484897 -0.000039 0.000159 -0.000148 df H 10.985722 28.725876 22.078559 0.000076 0.001346 0.000326 df H 8.843761 28.434460 19.458631 0.000298 -0.000309 -0.000212 df H 10.040990 31.492694 20.344623 -0.000547 0.000078 -0.000320 df H 23.351157 33.605615 20.473182 0.000469 0.000029 -0.000210 df H 25.462994 31.117479 19.513583 -0.000203 -0.000339 -0.000244 df H 23.303910 30.613491 22.088949 -0.000672 0.000893 0.000630 df H 23.456192 33.602311 5.971457 0.000406 0.000055 0.000068 df H 23.448834 30.654426 4.284876 -0.000609 0.001019 -0.000314 df H 25.552890 31.097813 6.920122 0.000040 -0.000415 0.000224 df H 8.927040 28.422982 6.796698 0.000263 -0.000284 0.000234 df H 11.110346 28.641210 4.202904 0.000069 0.001443 -0.000388 df H 10.152918 31.452625 5.855563 -0.000594 0.000131 0.000373 df H 22.632548 21.935695 0.826110 -0.000986 -0.002010 0.000951 df H 22.131066 25.010320 2.274540 -0.000701 0.000429 0.002085 df H 20.077483 22.452570 2.997336 -0.000420 0.000116 -0.000557 df H 31.294114 29.256043 5.427479 0.000037 -0.000024 0.000036 df H 33.554903 29.016931 7.944792 0.000139 0.000310 0.000049 df H 31.288475 31.548613 7.931258 0.000320 0.000058 0.000296 df H 31.708829 31.391479 19.040552 0.000260 0.000110 -0.000217 df H 33.838507 28.741398 18.953027 0.000202 0.000154 -0.000110 df H 31.662048 29.090866 21.530754 0.000018 0.000105 -0.000111 df H 21.062651 20.530887 24.519176 -0.000134 -0.000105 -0.000263 df H 22.149967 23.592726 25.497992 0.000244 0.000136 0.000362 df H 24.313308 20.964076 25.395515 0.000039 0.000505 0.000227 df H 32.102466 22.824130 19.729968 -0.000624 0.000156 -0.000188 df H 34.114053 20.276239 20.750968 0.000160 0.000595 -0.000359 df H 31.167206 20.863307 22.341311 0.000911 -0.000842 0.000093 df H 27.361787 6.736996 19.622276 0.000544 0.000266 0.000130 df H 25.499429 8.771792 21.588013 -0.000345 -0.000635 -0.000415 df H 28.890554 8.664411 21.971731 -0.000249 0.000166 0.000177 df H 27.465190 6.743305 7.013573 0.000576 0.000329 -0.000143 df H 29.000427 8.674166 4.670213 -0.000200 0.000127 -0.000226 df H 25.604155 8.756763 5.025883 -0.000298 -0.000514 0.000458 df H 32.079852 22.848278 6.915923 -0.000598 0.000005 0.000167 df H 31.012566 20.909564 4.337866 0.000784 -0.000825 -0.000638 df H 34.043911 20.321626 5.762903 0.000127 0.000496 0.000186 df H 21.981168 13.373599 1.220912 -0.000179 -0.000498 -0.000277 df H 19.864557 15.925834 1.925095 0.000053 0.000161 0.000314 df H 18.618280 12.931770 0.917372 0.000313 -0.000201 -0.000438 df H 19.939439 1.892989 5.934291 0.000069 0.000204 -0.000430 df H 21.774354 0.716962 8.532493 -0.000026 0.000090 0.000006 df H 23.305353 2.350422 5.987995 -0.000118 -0.000069 -0.000301 df H 23.246237 2.314881 20.457392 -0.000077 0.000071 0.000387 df H 21.703770 0.662458 17.931263 0.000039 -0.000031 -0.000067 df H 19.885759 1.823789 20.548099 0.000168 0.000058 0.000390 df H 21.287555 15.214826 24.856670 -0.000186 0.000394 0.000080 df H 20.096624 12.142897 25.654840 -0.000001 0.000190 -0.000214 df H 17.928197 14.655547 24.947170 0.000028 0.000331 0.000056 df binding energy -20.3847167Ha -554.69660eV -12791.858kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.2808165Ha Electrostatic = -7.4176735Ha Exchange-correlation = 7.3705795Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3627285Ha ===================== Total DFT-D energy = -18978.5671267Ha Total Energy Binding E Time Iter Ef -18978.567127Ha -20.3847167Ha 7.0m 16 Df binding energy extrapolated to T=0K -20.3847167 Ha -554.69660 eV Evaluating last optimization step: Predicted energy change = -0.022093 Ha Actual energy change = -0.025869 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.521931 10.485472 9.417598 2 S 7.013027 11.055552 11.139858 3 Au 8.671746 10.538331 4.573389 4 S 7.224218 11.141777 2.810808 5 Au 9.538657 12.984903 6.976035 6 Au 11.775027 14.110548 8.378933 7 Au 7.068771 13.336170 5.563594 8 Au 7.657100 8.057442 6.987055 9 Au 5.543814 9.452575 8.345681 10 Au 8.622075 5.724408 5.604170 11 Au 12.352075 11.874084 7.018305 12 Au 14.393294 10.865020 8.452713 13 Au 11.788119 14.082327 5.584239 14 Au 14.432051 10.858997 5.668922 15 Au 7.205577 11.044589 6.958832 16 S 4.041542 8.023673 9.477119 17 S 16.269143 9.962641 4.492559 18 Au 12.885267 8.867944 7.043096 19 Au 11.189406 10.914872 9.410906 20 S 12.326751 11.922582 11.213227 21 Au 11.376905 10.915007 4.546898 22 S 12.768200 11.607536 2.695300 23 Au 12.724474 6.365517 8.431505 24 S 11.298426 16.110054 4.466804 25 S 11.265577 16.142150 9.470923 26 Au 10.516224 6.994570 7.020824 27 S 14.696935 5.811266 9.630655 28 Au 12.746636 6.369061 5.639093 29 S 14.728997 5.818378 4.458521 30 S 16.233528 9.962497 9.622038 31 Au 8.574793 5.727941 8.389210 32 S 6.836036 4.578871 9.490870 33 S 6.911322 4.564414 4.463147 34 S 6.929315 15.410062 4.438583 35 Au 10.238413 8.391515 9.461573 36 S 10.501963 6.835762 11.210679 37 Au 10.331982 8.416515 4.579265 38 S 10.521906 6.874399 2.809889 39 Au 7.049277 13.346850 8.346477 40 Au 5.567190 9.421836 5.560492 41 S 4.127389 7.995653 4.332328 42 S 6.895544 15.411136 9.478204 43 Au 5.577221 6.416692 10.084932 44 Au 5.747568 6.446291 3.803094 45 Au 9.109159 15.607583 10.080563 46 Au 9.145966 15.585051 3.838926 47 Au 15.214986 7.979436 10.224857 48 Au 15.241173 7.990203 3.873822 49 Au 10.893614 4.732708 3.562384 50 S 11.204473 2.742655 4.697916 51 Au 11.159161 2.689162 7.002767 52 Au 10.821072 4.687969 10.457263 53 S 11.129565 2.708660 9.308640 54 Au 13.990994 13.267392 3.729718 55 S 15.555875 14.576927 4.839834 56 Au 15.573393 14.626003 7.145388 57 Au 14.059664 13.281894 10.550566 58 S 15.644707 14.561961 9.450707 59 Au 5.170811 11.901762 3.524208 60 S 3.243264 12.595009 4.601006 61 Au 3.160203 12.620408 6.904712 62 Au 5.016430 11.906086 10.372898 63 S 3.149904 12.623994 9.210435 64 Au 10.050085 9.945343 6.980450 65 C 3.146668 8.837780 3.036862 66 C 7.493851 3.352700 3.219732 67 C 2.958711 8.814304 10.722191 68 C 7.351675 3.326584 10.721556 69 C 1.618256 13.136499 10.053769 70 C 1.756936 13.120361 3.689421 71 C 7.575072 10.950198 1.033610 72 C 7.520681 11.083135 12.890531 73 C 5.542497 15.593593 10.696463 74 C 12.478402 16.697772 10.723167 75 C 12.533472 16.694061 3.249100 76 C 5.595335 15.573380 3.197168 77 C 11.658188 12.148653 1.336208 78 C 16.730363 15.641738 3.942787 79 C 16.904854 15.549581 10.319445 80 C 11.992929 11.561171 12.966715 81 C 17.013835 11.064016 10.858494 82 C 14.458268 4.526081 10.911422 83 C 14.510692 4.527218 3.180092 84 C 16.983326 11.081860 3.230277 85 C 10.647800 7.339524 1.054001 86 C 11.423718 1.185076 3.779565 87 C 11.386286 1.156244 10.224819 88 C 10.467302 7.321041 12.967455 89 H 2.801276 8.084177 2.317803 90 H 3.729784 9.618846 2.531290 91 H 2.291717 9.292748 3.551953 92 H 6.680602 2.631773 3.060773 93 H 8.367156 2.849683 3.652561 94 H 7.763599 3.833234 2.272120 95 H 3.460555 8.938852 11.688892 96 H 2.072751 8.175296 10.833804 97 H 2.670708 9.792036 10.317181 98 H 8.251159 2.843884 10.320706 99 H 6.535055 2.598010 10.804489 100 H 7.563407 3.769945 11.701647 101 H 1.795075 13.053590 11.131881 102 H 0.791346 12.478797 9.759011 103 H 1.385566 14.176169 9.793223 104 H 0.915128 12.464457 3.942419 105 H 1.982336 13.040523 2.620085 106 H 1.514515 14.159976 3.942371 107 H 6.887050 10.223318 0.584498 108 H 8.602969 10.577657 0.955169 109 H 7.490544 11.920752 0.529365 110 H 8.385596 11.745927 13.023407 111 H 7.773617 10.059562 13.193012 112 H 6.676439 11.448975 13.486027 113 H 5.813394 15.201079 11.683470 114 H 4.679917 15.046868 10.297064 115 H 5.313463 16.665216 10.765911 116 H 12.356900 17.783326 10.833942 117 H 13.474436 16.466661 10.326144 118 H 12.331898 16.199962 11.688968 119 H 12.412482 17.781577 3.159959 120 H 12.408589 16.221624 2.267459 121 H 13.522007 16.456254 3.661971 122 H 4.723986 15.040794 3.596658 123 H 5.879342 15.156276 2.224081 124 H 5.372693 16.644012 3.098631 125 H 11.976629 11.607870 0.437158 126 H 11.711256 13.234891 1.203635 127 H 10.624546 11.881388 1.586122 128 H 16.560132 15.481631 2.872098 129 H 17.756490 15.355099 4.204203 130 H 16.557148 16.694807 4.197041 131 H 16.779590 16.611655 10.075826 132 H 17.906567 15.209293 10.029510 133 H 16.754834 15.394223 11.393584 134 H 11.145875 10.864478 12.974989 135 H 11.721258 12.484733 13.492956 136 H 12.866048 11.093711 13.438728 137 H 16.987893 12.078010 10.440650 138 H 18.052379 10.729723 10.980940 139 H 16.492975 11.040387 11.822513 140 H 14.479234 3.565065 10.383661 141 H 13.493717 4.641833 11.423884 142 H 15.288223 4.585009 11.626939 143 H 14.533953 3.568403 3.711423 144 H 15.346365 4.590171 2.471370 145 H 13.549135 4.633880 2.659583 146 H 16.975927 12.090788 3.659749 147 H 16.411143 11.064865 2.295500 148 H 18.015262 10.753741 3.049597 149 H 11.631933 7.077004 0.646079 150 H 10.511871 8.427589 1.018716 151 H 9.852370 6.843198 0.485452 152 H 10.551497 1.001726 3.140292 153 H 11.522492 0.379400 4.515201 154 H 12.332662 1.243790 3.168711 155 H 12.301379 1.224982 10.825585 156 H 11.485140 0.350558 9.488816 157 H 10.523091 0.965107 10.873586 158 H 11.264889 8.051339 13.153583 159 H 10.634675 6.425744 13.575957 160 H 9.487193 7.755381 13.201474 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.018030 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2082 primitive internals Geometry optimization: predicted energy change is -0.008496 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.345209 Norm of Displacement of Cartesian Coordinates: 1.598451 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -18978.5671267 -0.0258686 0.015854 0.310383 Step 14 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.258686E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.158536E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.310383E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.206912Ha -20.0245022Ha 1.39E-02 7.1m 1 Ef -18978.214968Ha -20.0325583Ha 1.09E-02 7.1m 2 Ef -18978.221858Ha -20.0394480Ha 2.22E-03 7.1m 3 Ef -18978.221335Ha -20.0389248Ha 1.11E-03 7.1m 4 Ef -18978.221175Ha -20.0387647Ha 5.26E-04 7.1m 5 Ef -18978.221155Ha -20.0387451Ha 2.51E-04 7.1m 6 Ef -18978.221165Ha -20.0387551Ha 8.90E-05 7.2m 7 Ef -18978.221169Ha -20.0387590Ha 4.83E-05 7.2m 8 Ef -18978.221171Ha -20.0387611Ha 2.26E-05 7.2m 9 Ef -18978.221172Ha -20.0387623Ha 1.16E-05 7.2m 10 Ef -18978.221174Ha -20.0387635Ha 7.04E-06 7.2m 11 Ef -18978.221174Ha -20.0387644Ha 3.83E-06 7.3m 12 Ef -18978.221175Ha -20.0387651Ha 2.15E-06 7.3m 13 Ef -18978.221176Ha -20.0387655Ha 1.19E-06 7.3m 14 Ef -18978.221176Ha -20.0387657Ha 6.66E-07 7.3m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15247Ha -4.149eV Energy of Lowest Unoccupied Molecular Orbital: -0.12182Ha -3.315eV 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 16.104011 19.811353 17.792251 0.005665 -0.003450 0.002733 df S 13.258557 20.888483 21.054985 0.003138 0.008737 -0.002917 df Au 16.391039 19.904626 8.641695 0.004705 -0.003612 -0.000770 df S 13.656519 21.044747 5.303296 -0.000590 -0.003924 0.002817 df Au 18.032323 24.529642 13.177353 -0.001262 0.007723 -0.000129 df Au 22.266066 26.661910 15.837961 0.003007 -0.002505 -0.003644 df Au 13.355956 25.196641 10.504391 -0.001550 -0.003048 0.003387 df Au 14.474614 15.217412 13.206454 -0.005940 -0.005164 -0.000014 df Au 10.476126 17.862579 15.781731 0.000577 0.003793 -0.002702 df Au 16.294323 10.805111 10.583909 0.003574 -0.000314 0.002824 df Au 23.345748 22.426270 13.260773 0.004960 0.002668 -0.000027 df Au 27.206066 20.524840 15.987941 0.000610 0.002457 -0.003704 df Au 22.286624 26.599917 10.532336 0.003473 0.000545 0.004047 df Au 27.278071 20.501700 10.700219 -0.002114 0.003464 0.002434 df Au 13.625436 20.863859 13.147914 -0.006116 0.002674 0.000062 df S 7.635595 15.174378 17.947506 0.010543 -0.004017 0.002915 df S 30.759485 18.882535 8.424127 -0.008347 -0.006041 -0.001566 df Au 24.353876 16.744558 13.313816 0.006363 -0.002490 -0.000478 df Au 21.151480 20.624124 17.784149 -0.007040 -0.003927 0.002325 df S 23.286224 22.517517 21.211267 0.002341 -0.003555 -0.003027 df Au 21.511284 20.609795 8.592203 -0.008067 -0.006790 -0.000816 df S 24.093117 21.928123 5.066924 0.000100 0.010095 0.005142 df Au 24.046690 12.009624 15.950491 -0.003650 -0.000709 -0.002455 df S 21.369351 30.430956 8.399955 -0.007236 -0.007871 -0.003580 df S 21.314625 30.502246 17.919265 -0.008504 -0.007035 0.003059 df Au 19.875736 13.208531 13.273503 -0.000662 -0.004369 -0.000017 df S 27.753660 10.953406 18.251484 -0.000776 0.010345 0.002259 df Au 24.093999 12.023124 10.650947 -0.002919 -0.000942 0.002765 df S 27.833793 10.979799 8.399939 -0.001309 0.009723 -0.002733 df S 30.683959 18.826039 18.218296 -0.009168 -0.006337 0.003029 df Au 16.205902 10.807071 15.869376 0.002432 -0.001081 -0.002908 df S 12.927333 8.634871 17.975888 -0.000740 0.011191 0.003110 df S 13.062673 8.611137 8.407778 -0.001571 0.009830 -0.002093 df S 13.083760 29.113194 8.358488 0.010415 -0.004644 -0.002827 df Au 19.350373 15.848587 17.881627 -0.000061 0.006125 0.001351 df S 19.844461 12.913113 21.195286 0.000955 -0.000684 -0.002460 df Au 19.527846 15.884492 8.655269 -0.003080 0.007061 -0.001460 df S 19.886416 12.973792 5.302120 0.008200 0.001946 0.003434 df Au 13.319973 25.224671 15.768721 -0.001220 -0.001426 -0.003738 df Au 10.531220 17.794139 10.493262 0.000535 0.002958 0.002549 df S 7.781916 15.167379 8.125298 0.009957 -0.003779 -0.002666 df S 13.021995 29.127981 17.916951 0.010147 -0.005138 0.003754 df Au 10.543058 12.121917 19.053083 0.001107 0.001269 -0.000553 df Au 10.832319 12.180247 7.227926 0.001063 0.001669 0.000933 df Au 17.219360 29.498543 19.022899 0.000136 -0.001527 -0.000746 df Au 17.284679 29.442443 7.256535 0.000055 -0.001664 0.000843 df Au 28.759926 15.062665 19.315615 -0.001789 0.000623 -0.000654 df Au 28.834993 15.103267 7.362744 -0.001662 0.000902 0.000591 df Au 20.594892 8.934351 6.742788 -0.001681 -0.001048 -0.000747 df S 21.188531 5.168673 8.880132 -0.002025 0.000176 -0.000038 df Au 21.084559 5.051643 13.235917 -0.000063 0.000614 0.000043 df Au 20.440887 8.858495 19.752767 -0.000758 -0.000084 0.000663 df S 21.018072 5.108544 17.594482 0.001139 0.000533 -0.000006 df Au 26.430120 25.030661 7.051078 0.000831 -0.000820 -0.000363 df S 29.383325 27.508536 9.156992 -0.000326 0.002004 -0.001211 df Au 29.424650 27.603212 13.514081 -0.002487 -0.002558 0.000091 df Au 26.565076 25.075342 19.952914 0.001198 0.000926 -0.000034 df S 29.566833 27.486620 17.870502 0.000240 0.000807 0.000477 df Au 9.777925 22.468015 6.670020 -0.000326 0.002006 -0.000251 df S 6.125770 23.776203 8.693122 0.000644 -0.000736 -0.000482 df Au 5.956814 23.859851 13.046224 0.000782 0.000560 0.000170 df Au 9.499496 22.511014 19.587630 -0.001851 -0.001312 0.000719 df S 5.970370 23.888821 17.404352 -0.000156 -0.002747 0.000214 df Au 18.996756 18.784064 13.191823 0.000625 -0.000871 -0.002870 df C 6.127483 16.764325 5.542845 -0.005015 0.000177 0.002745 df C 14.195441 6.430762 5.970731 -0.000045 -0.003432 0.003306 df C 5.705307 16.686312 20.386083 -0.003570 0.000358 -0.003167 df C 13.945078 6.381279 20.393969 -0.000532 -0.003805 -0.003691 df C 3.092486 24.863335 19.022424 0.000184 0.001256 -0.000051 df C 3.321555 24.740199 6.947849 -0.000165 -0.000140 -0.000206 df C 14.304548 20.660797 1.944341 0.001341 0.001927 0.000057 df C 14.227480 20.987665 24.358838 -0.001585 -0.004341 0.000412 df C 10.518465 29.398207 20.286840 -0.003040 0.002274 -0.003840 df C 23.561984 31.449240 20.371178 0.002165 0.003077 -0.003315 df C 23.661124 31.425517 6.007962 0.001953 0.003514 0.003678 df C 10.615984 29.345888 5.947577 -0.003037 0.001981 0.003586 df C 21.926370 23.082280 2.608980 0.004033 -0.005073 -0.004506 df C 31.577322 29.546309 7.460022 0.000634 -0.001099 -0.000285 df C 31.947467 29.349976 19.515238 0.000223 -0.000528 0.000234 df C 22.659896 21.817366 24.521607 -0.001597 0.001086 -0.000028 df C 32.046304 20.886253 20.640671 0.003755 0.001504 -0.003369 df C 27.233212 8.641541 20.769132 0.002532 -0.003497 -0.002696 df C 27.361099 8.660964 5.879103 0.002347 -0.003761 0.002907 df C 31.939009 20.963397 5.921127 0.003526 0.001862 0.003204 df C 20.171712 13.854314 1.988255 -0.004296 0.000101 -0.000204 df C 21.598619 2.234566 7.128314 0.001078 -0.000341 0.000748 df C 21.501268 2.185064 19.342663 -0.000546 -0.000350 -0.000660 df C 19.788919 13.814417 24.518917 -0.000647 -0.000171 0.000264 df H 5.496466 15.331432 4.182793 0.000331 0.000028 -0.000206 df H 7.339301 18.171985 4.617788 -0.000107 0.000192 0.000403 df H 4.495583 17.710414 6.401836 -0.000264 -0.000389 -0.000061 df H 12.676152 5.061105 5.619748 0.000215 -0.000546 0.000418 df H 15.860760 5.473041 6.747064 0.000369 0.000396 0.000021 df H 14.694865 7.416390 4.218224 -0.001069 -0.000101 -0.000627 df H 6.732823 16.904190 22.171782 -0.000493 -0.001018 0.000453 df H 4.026101 15.498306 20.660696 -0.000549 0.000290 -0.000735 df H 5.154302 18.545060 19.653318 0.000604 0.000258 -0.000065 df H 15.655000 5.459698 19.671872 0.000178 0.000420 -0.000047 df H 12.419801 4.992570 20.618088 0.000298 -0.000493 -0.000423 df H 14.345123 7.307301 22.203791 -0.000933 -0.000112 0.000533 df H 3.444418 24.706343 21.056877 0.000068 -0.000043 -0.000006 df H 1.522746 23.623250 18.480314 0.000047 0.000080 -0.000139 df H 2.655714 26.829244 18.532923 -0.000203 -0.000033 -0.000045 df H 1.735516 23.495441 7.428274 -0.000007 0.000274 0.000117 df H 3.759569 24.571965 4.931187 -0.000017 0.000100 0.000068 df H 2.852404 26.706678 7.404730 -0.000090 -0.000024 0.000176 df H 12.999903 19.282102 1.111086 -0.000143 0.000162 0.000027 df H 16.245527 19.953229 1.789792 0.000020 0.000153 0.000090 df H 14.143611 22.490716 0.983989 -0.000283 -0.000093 -0.000206 df H 15.858669 22.248348 24.587684 0.000244 -0.000335 -0.000110 df H 14.708905 19.060930 24.951064 0.000059 0.000100 0.000324 df H 12.634656 21.690581 25.480760 0.000030 0.000235 -0.000110 df H 11.089076 28.620148 22.120237 0.000036 0.001066 0.000421 df H 8.879433 28.361500 19.557209 0.000243 -0.000390 0.000075 df H 10.068212 31.415040 20.470884 -0.000500 0.000082 -0.000563 df H 23.353871 33.496507 20.635258 0.000352 0.000067 -0.000525 df H 25.458297 31.007384 19.659924 0.000021 -0.000528 -0.000125 df H 23.225996 30.455531 22.157499 -0.000859 0.000657 0.000430 df H 23.457188 33.477685 5.781611 0.000230 0.000097 0.000407 df H 23.364871 30.475023 4.190368 -0.000701 0.000581 -0.000574 df H 25.542540 30.972428 6.751466 -0.000036 -0.000545 0.000125 df H 8.959995 28.337479 6.678552 0.000243 -0.000384 -0.000027 df H 11.209832 28.518657 4.143415 0.000203 0.001024 -0.000406 df H 10.180949 31.360078 5.705990 -0.000460 0.000097 0.000480 df H 22.459308 22.129663 0.847732 -0.000899 -0.001216 0.000848 df H 22.049935 25.139973 2.419108 -0.000539 0.000095 0.001007 df H 19.984377 22.585084 3.130897 -0.000160 -0.000003 -0.000135 df H 31.250886 29.247065 5.437061 0.000035 -0.000017 0.000104 df H 33.522059 29.016622 7.945716 0.000209 0.000124 0.000042 df H 31.233540 31.531891 7.946792 0.000146 0.000010 0.000260 df H 31.712508 31.357466 19.056916 0.000189 0.000065 -0.000180 df H 33.839704 28.703793 18.970035 0.000091 0.000088 -0.000049 df H 31.660078 29.054097 21.544543 -0.000028 0.000049 -0.000030 df H 21.058714 20.501969 24.535374 -0.000006 0.000000 -0.000089 df H 22.147296 23.557921 25.523492 0.000078 0.000040 0.000153 df H 24.310571 20.926052 25.405116 0.000152 0.000268 0.000074 df H 31.999974 22.816460 19.887034 -0.000667 0.000028 -0.000017 df H 34.007539 20.274240 20.929741 0.000076 0.000436 -0.000484 df H 30.996392 20.797472 22.424438 0.000709 -0.000658 0.000482 df H 27.232636 6.782609 19.851803 0.000573 -0.000151 -0.000127 df H 25.412511 8.949128 21.716744 -0.000675 -0.000290 -0.000308 df H 28.797653 8.775076 22.124006 -0.000268 0.000177 0.000164 df H 27.361400 6.803680 6.799044 0.000559 -0.000122 0.000056 df H 28.941229 8.804645 4.543482 -0.000278 0.000178 -0.000154 df H 25.549466 8.952447 4.908529 -0.000601 -0.000370 0.000302 df H 31.909877 22.893203 6.674893 -0.000645 -0.000163 -0.000063 df H 30.776297 20.851564 4.211024 0.000579 -0.000751 -0.000484 df H 33.887677 20.384675 5.507749 0.000120 0.000522 0.000343 df H 22.040934 13.356585 1.243037 -0.000188 -0.000385 -0.000102 df H 19.919972 15.910588 1.915301 0.000072 0.000024 0.000122 df H 18.678863 12.919325 0.897333 0.000166 -0.000051 -0.000293 df H 19.949459 1.895887 5.919872 0.000046 0.000263 -0.000260 df H 21.782913 0.703636 8.509858 -0.000072 0.000046 -0.000015 df H 23.317609 2.350427 5.976669 -0.000035 -0.000050 -0.000205 df H 23.229873 2.320027 20.478073 -0.000055 0.000101 0.000290 df H 21.688384 0.654837 17.960030 0.000010 -0.000048 -0.000082 df H 19.867265 1.831359 20.566761 0.000101 0.000120 0.000256 df H 21.301482 15.188130 24.872098 -0.000116 0.000295 -0.000042 df H 20.104416 12.116062 25.660628 0.000031 0.000083 -0.000112 df H 17.939351 14.635682 24.969531 0.000048 0.000163 -0.000015 df binding energy -20.4010885Ha -555.14210eV -12802.132kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.5847370Ha Electrostatic = -7.1239557Ha Exchange-correlation = 7.3640046Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3623228Ha ===================== Total DFT-D energy = -18978.5834986Ha Total Energy Binding E Time Iter Ef -18978.583499Ha -20.4010885Ha 7.4m 16 Df binding energy extrapolated to T=0K -20.4010885 Ha -555.14210 eV Evaluating last optimization step: Predicted energy change = -0.008496 Ha Actual energy change = -0.016372 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.521876 10.483717 9.415254 2 S 7.016126 11.053709 11.141818 3 Au 8.673764 10.533074 4.572988 4 S 7.226719 11.136401 2.806384 5 Au 9.542294 12.980528 6.973155 6 Au 11.782694 14.108875 8.381088 7 Au 7.067667 13.333488 5.558684 8 Au 7.659636 8.052708 6.988555 9 Au 5.543727 9.452470 8.351333 10 Au 8.622584 5.717819 5.600764 11 Au 12.354038 11.867471 7.017299 12 Au 14.396830 10.861278 8.460454 13 Au 11.793574 14.076070 5.573472 14 Au 14.434934 10.849033 5.662312 15 Au 7.210270 11.040679 6.957576 16 S 4.040583 8.029935 9.497411 17 S 16.277218 9.992207 4.457856 18 Au 12.887516 8.860838 7.045368 19 Au 11.192881 10.913816 9.410966 20 S 12.322539 11.915757 11.224519 21 Au 11.383281 10.906234 4.546798 22 S 12.749529 11.603863 2.681301 23 Au 12.724960 6.355220 8.440636 24 S 11.308174 16.103369 4.445065 25 S 11.279214 16.141093 9.482467 26 Au 10.517787 6.989654 7.024035 27 S 14.686604 5.796293 9.658269 28 Au 12.749995 6.362363 5.636239 29 S 14.729009 5.810259 4.445057 30 S 16.237252 9.962311 9.640707 31 Au 8.575794 5.718856 8.397712 32 S 6.840850 4.569377 9.512430 33 S 6.912469 4.556817 4.449204 34 S 6.923628 15.406039 4.423122 35 Au 10.239776 8.386711 9.462550 36 S 10.501237 6.833325 11.216062 37 Au 10.333691 8.405711 4.580171 38 S 10.523438 6.865435 2.805761 39 Au 7.048626 13.348321 8.344448 40 Au 5.572882 9.416253 5.552795 41 S 4.118013 8.026231 4.299722 42 S 6.890943 15.413864 9.481242 43 Au 5.579146 6.414642 10.082457 44 Au 5.732216 6.445509 3.824854 45 Au 9.112093 15.609957 10.066485 46 Au 9.146658 15.580270 3.839993 47 Au 15.219097 7.970819 10.221383 48 Au 15.258821 7.992305 3.896196 49 Au 10.898348 4.727855 3.568130 50 S 11.212488 2.735144 4.699164 51 Au 11.157468 2.673215 7.004146 52 Au 10.816851 4.687714 10.452714 53 S 11.122285 2.703325 9.310599 54 Au 13.986217 13.245655 3.731270 55 S 15.548986 14.556891 4.845672 56 Au 15.570854 14.606991 7.151343 57 Au 14.057633 13.269300 10.558628 58 S 15.646094 14.545293 9.456662 59 Au 5.174255 11.889562 3.529622 60 S 3.241618 12.581825 4.600202 61 Au 3.152210 12.626090 6.903764 62 Au 5.026917 11.912316 10.365328 63 S 3.159384 12.641419 9.209986 64 Au 10.052650 9.940098 6.980812 65 C 3.242525 8.871299 2.933147 66 C 7.511904 3.403013 3.159575 67 C 3.019118 8.830016 10.787851 68 C 7.379418 3.376827 10.792023 69 C 1.636473 13.157110 10.066233 70 C 1.757691 13.091950 3.676643 71 C 7.569641 10.933223 1.028901 72 C 7.528858 11.106194 12.890142 73 C 5.566132 15.556861 10.735333 74 C 12.468465 16.642221 10.779963 75 C 12.520928 16.629668 3.179276 76 C 5.617737 15.529175 3.147322 77 C 11.602935 12.214617 1.380613 78 C 16.709999 15.635233 3.947674 79 C 16.905872 15.531338 10.327019 80 C 11.991100 11.545253 12.976276 81 C 16.958174 11.052529 10.922573 82 C 14.411195 4.572906 10.990551 83 C 14.478870 4.583185 3.111088 84 C 16.901395 11.093352 3.133326 85 C 10.674410 7.331387 1.052139 86 C 11.429497 1.182481 3.772141 87 C 11.377981 1.156286 10.235696 88 C 10.471845 7.310275 12.974852 89 H 2.908605 8.113045 2.213439 90 H 3.883791 9.616200 2.443628 91 H 2.378960 9.371948 3.387706 92 H 6.707931 2.678222 2.973843 93 H 8.393153 2.896209 3.570393 94 H 7.776188 3.924585 2.232188 95 H 3.562856 8.945312 11.732802 96 H 2.130521 8.201351 10.933169 97 H 2.727539 9.813623 10.400088 98 H 8.284269 2.889148 10.409906 99 H 6.572275 2.641954 10.910622 100 H 7.591112 3.866857 11.749740 101 H 1.822708 13.074033 11.142819 102 H 0.805802 12.500885 9.779361 103 H 1.405343 14.197425 9.807201 104 H 0.918395 12.433252 3.930873 105 H 1.989478 13.002924 2.609472 106 H 1.509427 14.132566 3.918414 107 H 6.879253 10.203649 0.587962 108 H 8.596763 10.558794 0.947117 109 H 7.484477 11.901574 0.520704 110 H 8.392046 11.773319 13.011242 111 H 7.783617 10.086610 13.203534 112 H 6.685972 11.478161 13.483837 113 H 5.868086 15.145130 11.705525 114 H 4.698794 15.008259 10.349229 115 H 5.327868 16.624123 10.832725 116 H 12.358337 17.725588 10.919708 117 H 13.471950 16.408401 10.403584 118 H 12.290668 16.116373 11.725244 119 H 12.413009 17.715628 3.059497 120 H 12.364157 16.126688 2.217447 121 H 13.516530 16.389903 3.572722 122 H 4.741425 14.995548 3.534138 123 H 5.931988 15.091423 2.192601 124 H 5.387526 16.595039 3.019480 125 H 11.884954 11.710513 0.448601 126 H 11.668323 13.303501 1.280137 127 H 10.575277 11.951512 1.656799 128 H 16.537257 15.476880 2.877169 129 H 17.739109 15.354935 4.204692 130 H 16.528078 16.685958 4.205261 131 H 16.781537 16.593657 10.084485 132 H 17.907200 15.189393 10.038510 133 H 16.753792 15.374766 11.400881 134 H 11.143791 10.849175 12.983561 135 H 11.719844 12.466315 13.506450 136 H 12.864600 11.073590 13.443808 137 H 16.933657 12.073951 10.523765 138 H 17.996015 10.728666 11.075542 139 H 16.402584 11.005548 11.866501 140 H 14.410890 3.589202 10.505122 141 H 13.447722 4.735674 11.492006 142 H 15.239061 4.643570 11.707520 143 H 14.479030 3.600352 3.597899 144 H 15.315039 4.659218 2.404307 145 H 13.520195 4.737431 2.597482 146 H 16.885980 12.114561 3.532201 147 H 16.286115 11.034173 2.228378 148 H 17.932586 10.787106 2.914575 149 H 11.663560 7.068000 0.657787 150 H 10.541195 8.419521 1.013534 151 H 9.884428 6.836613 0.474848 152 H 10.556799 1.003260 3.132661 153 H 11.527021 0.372348 4.503223 154 H 12.339147 1.243792 3.162717 155 H 12.292720 1.227705 10.836529 156 H 11.476999 0.346525 9.504038 157 H 10.513304 0.969113 10.883461 158 H 11.272259 8.037212 13.161748 159 H 10.638799 6.411544 13.579019 160 H 9.493096 7.744870 13.213307 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.020133 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.454035 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -18978.5834986 -0.0163718 0.015462 0.437251 Step 15 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.163718E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.154617E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.437251E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.209075Ha -20.0266650Ha 1.44E-02 7.5m 1 Ef -18978.240043Ha -20.0576328Ha 1.12E-02 7.5m 2 Ef -18978.247021Ha -20.0646112Ha 2.41E-03 7.5m 3 Ef -18978.246477Ha -20.0640673Ha 1.20E-03 7.5m 4 Ef -18978.246261Ha -20.0638505Ha 5.17E-04 7.6m 5 Ef -18978.246234Ha -20.0638242Ha 2.45E-04 7.6m 6 Ef -18978.246234Ha -20.0638243Ha 1.02E-04 7.6m 7 Ef -18978.246232Ha -20.0638224Ha 5.88E-05 7.6m 8 Ef -18978.246232Ha -20.0638222Ha 2.69E-05 7.6m 9 Ef -18978.246233Ha -20.0638229Ha 1.35E-05 7.6m 10 Ef -18978.246235Ha -20.0638245Ha 8.05E-06 7.7m 11 Ef -18978.246236Ha -20.0638256Ha 4.72E-06 7.7m 12 Ef -18978.246236Ha -20.0638264Ha 2.65E-06 7.7m 13 Ef -18978.246237Ha -20.0638270Ha 1.28E-06 7.7m 14 Ef -18978.246237Ha -20.0638272Ha 7.39E-07 7.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15323Ha -4.170eV Energy of Lowest Unoccupied Molecular Orbital: -0.12193Ha -3.318eV 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 16.099492 19.806442 17.780057 0.004334 -0.003274 0.002346 df S 13.264483 20.879960 21.058230 0.003662 0.010298 -0.002614 df Au 16.395268 19.896296 8.636372 0.003805 -0.002784 -0.000297 df S 13.664469 21.039676 5.283728 -0.001751 -0.004637 0.002087 df Au 18.041161 24.519020 13.163906 -0.001309 0.007289 -0.000132 df Au 22.288592 26.664113 15.838172 0.003764 -0.002081 -0.001921 df Au 13.348048 25.193384 10.483232 -0.002249 -0.003386 0.002622 df Au 14.480646 15.205953 13.205780 -0.005615 -0.004895 -0.000178 df Au 10.468370 17.864311 15.790884 -0.000026 0.004419 -0.001167 df Au 16.290490 10.783740 10.572013 0.004016 -0.000703 0.001486 df Au 23.350020 22.408469 13.253790 0.003598 0.001789 -0.000305 df Au 27.221512 20.516251 16.003269 0.000979 0.003252 -0.002040 df Au 22.302013 26.587129 10.497080 0.004695 0.000562 0.001963 df Au 27.292477 20.471275 10.681746 -0.001786 0.003492 0.001387 df Au 13.637392 20.854851 13.139125 -0.004706 0.002132 -0.000159 df S 7.620518 15.194399 17.995739 0.009534 -0.004815 0.002224 df S 30.802723 18.956411 8.348906 -0.007075 -0.004153 -0.001492 df Au 24.358466 16.725179 13.316221 0.005902 -0.002385 -0.000664 df Au 21.159379 20.624165 17.780695 -0.006256 -0.002922 0.002030 df S 23.267098 22.497001 21.246161 0.003472 -0.003784 -0.002177 df Au 21.529646 20.590466 8.588689 -0.007211 -0.005146 -0.001729 df S 24.013615 21.936565 5.012402 0.001394 0.006745 0.006200 df Au 24.048515 11.976605 15.971283 -0.003344 -0.001517 -0.000921 df S 21.398160 30.421009 8.333522 -0.007156 -0.006614 -0.002651 df S 21.355866 30.512601 17.941175 -0.008337 -0.005654 0.001909 df Au 19.878498 13.196029 13.278794 -0.000637 -0.002819 0.000411 df S 27.729649 10.903417 18.318179 -0.000580 0.009189 0.000926 df Au 24.106694 12.001027 10.642672 -0.002543 -0.001535 0.001370 df S 27.845653 10.949917 8.373861 -0.001183 0.007335 -0.001800 df S 30.709908 18.827220 18.255489 -0.007727 -0.006499 0.002560 df Au 16.205118 10.777818 15.888043 0.002788 -0.001856 -0.001276 df S 12.932988 8.597843 18.025048 -0.001641 0.010482 0.002208 df S 13.056553 8.582153 8.371004 -0.002119 0.007995 -0.001965 df S 13.059930 29.108029 8.305205 0.009779 -0.003531 -0.002347 df Au 19.352240 15.834725 17.879751 0.000008 0.004692 0.001006 df S 19.838615 12.909097 21.210306 0.001265 -0.000602 -0.001737 df Au 19.530852 15.855464 8.652376 -0.003105 0.005803 -0.001249 df S 19.888865 12.950299 5.282695 0.009928 0.001430 0.002720 df Au 13.314161 25.235094 15.757940 -0.001971 -0.001392 -0.002951 df Au 10.541932 17.776480 10.469663 -0.000192 0.002618 0.000998 df S 7.741036 15.243728 8.049940 0.008130 -0.001847 -0.001374 df S 13.002037 29.147122 17.917407 0.009256 -0.004251 0.003397 df Au 10.534160 12.107920 19.015269 0.000795 0.000918 0.000733 df Au 10.769094 12.167681 7.307404 0.001005 0.001196 -0.000334 df Au 17.225707 29.520737 18.959140 0.000216 -0.001128 0.000497 df Au 17.284001 29.438403 7.266477 0.000054 -0.001185 -0.000326 df Au 28.792237 15.031638 19.271601 -0.001539 0.000361 0.000883 df Au 28.913421 15.099721 7.454516 -0.001481 0.000655 -0.000490 df Au 20.609692 8.925284 6.758245 -0.001970 -0.000599 -0.000835 df S 21.216291 5.154113 8.886064 -0.002718 -0.000136 -0.000143 df Au 21.082997 5.013904 13.241774 0.000048 0.000306 -0.000004 df Au 20.427102 8.859936 19.740822 -0.000984 0.000192 0.000543 df S 20.997640 5.095536 17.601577 0.001274 0.000445 0.000278 df Au 26.401654 24.973701 7.050704 0.000415 -0.000606 -0.001209 df S 29.355391 27.445350 9.175407 -0.000771 0.002668 -0.000723 df Au 29.412480 27.541574 13.532640 -0.002173 -0.002718 0.000201 df Au 26.554559 25.033451 19.977339 0.000633 0.000643 0.000133 df S 29.569136 27.429694 17.888814 0.000490 0.001073 0.000363 df Au 9.789959 22.444751 6.681360 0.000105 0.001667 -0.000332 df S 6.123905 23.750487 8.689213 0.000396 -0.000672 -0.000490 df Au 5.938415 23.881108 13.041028 0.000421 0.000929 0.000078 df Au 9.528093 22.526055 19.561282 -0.001723 -0.001707 0.000943 df S 5.996292 23.939150 17.399655 -0.000520 -0.003328 0.000332 df Au 19.002154 18.770930 13.188651 0.000467 -0.000877 -0.002605 df C 6.394573 16.813303 5.280005 -0.003991 0.000136 0.002040 df C 14.226087 6.590818 5.793081 0.000580 -0.003506 0.003012 df C 5.898043 16.731232 20.572093 -0.003642 0.000434 -0.003063 df C 14.005397 6.534904 20.586950 0.000190 -0.003560 -0.002860 df C 3.139625 24.908578 19.056216 0.000282 0.001603 -0.000111 df C 3.325817 24.671632 6.912378 -0.000073 0.000122 -0.000253 df C 14.284297 20.617025 1.923705 0.001247 0.002436 -0.000125 df C 14.255585 21.064689 24.351558 -0.001620 -0.005227 0.000496 df C 10.600570 29.292922 20.401418 -0.003749 0.002441 -0.003465 df C 23.521379 31.294981 20.524005 0.001685 0.002268 -0.002651 df C 23.614921 31.233404 5.803140 0.001853 0.002768 0.002447 df C 10.690192 29.212856 5.787907 -0.003331 0.002077 0.003196 df C 21.731912 23.310355 2.771718 0.002116 -0.004219 -0.003582 df C 31.509518 29.526120 7.480354 0.000878 -0.001023 -0.000237 df C 31.951759 29.283872 19.539629 0.000351 -0.000454 -0.000011 df C 22.650244 21.764677 24.550647 -0.001867 0.001652 0.000078 df C 31.889340 20.836398 20.813534 0.003056 0.001923 -0.002746 df C 27.116279 8.791851 20.985531 0.001676 -0.002872 -0.002235 df C 27.299260 8.844431 5.687460 0.001491 -0.003448 0.002486 df C 31.734663 20.944856 5.671656 0.003538 0.001539 0.002007 df C 20.262666 13.830865 1.977621 -0.004955 -0.000090 -0.000448 df C 21.611443 2.232108 7.110976 0.001526 -0.000136 0.000371 df C 21.478377 2.188369 19.376884 -0.000506 -0.000260 -0.000384 df C 19.797987 13.788266 24.539357 -0.000843 0.000020 0.000109 df H 5.785561 15.357558 3.934227 0.000442 -0.000072 -0.000275 df H 7.756924 18.105833 4.396499 -0.000106 0.000715 0.000148 df H 4.761171 17.890052 5.964585 -0.000330 -0.000617 0.000195 df H 12.736571 5.212569 5.359545 0.000122 -0.000553 0.000571 df H 15.917938 5.624057 6.494571 0.000176 0.000718 -0.000189 df H 14.697433 7.702563 4.110258 -0.000765 -0.000083 -0.000496 df H 7.058187 16.909484 22.279071 -0.000310 -0.000671 0.000493 df H 4.214591 15.582524 20.960046 -0.000334 0.000564 -0.000432 df H 5.342200 18.610914 19.899620 0.000632 0.000204 0.000066 df H 15.734365 5.600978 19.929220 0.000259 0.000571 0.000133 df H 12.508663 5.135137 20.912593 0.000181 -0.000461 -0.000475 df H 14.393388 7.594581 22.323403 -0.000836 -0.000329 0.000095 df H 3.517141 24.746025 21.085791 0.000070 -0.000047 0.000049 df H 1.561780 23.670710 18.532939 0.000151 0.000034 -0.000102 df H 2.701011 26.876378 18.577176 -0.000075 -0.000049 0.000022 df H 1.747252 23.418400 7.396533 0.000013 0.000103 0.000086 df H 3.780910 24.478928 4.901703 -0.000033 0.000057 0.000152 df H 2.838088 26.640087 7.338053 0.000014 -0.000164 0.000166 df H 12.971006 19.232723 1.113857 0.000003 0.000036 0.000190 df H 16.221925 19.901281 1.760176 0.000012 0.000079 -0.000034 df H 14.123009 22.439270 0.949209 -0.000130 -0.000032 -0.000081 df H 15.881086 22.339505 24.541369 0.000037 -0.000155 -0.000152 df H 14.747071 19.152160 24.978988 -0.000149 0.000061 0.000269 df H 12.667315 21.785265 25.468852 0.000130 0.000344 -0.000089 df H 11.275201 28.460378 22.174612 0.000561 0.000747 0.000114 df H 8.948872 28.246446 19.715900 0.000267 -0.000502 0.000322 df H 10.121073 31.291916 20.677251 -0.000430 -0.000263 -0.000639 df H 23.346907 33.331640 20.878206 0.000565 0.000200 -0.000531 df H 25.436919 30.843186 19.874738 -0.000026 -0.000642 0.000135 df H 23.096279 30.225139 22.245507 -0.000128 0.000840 0.000314 df H 23.452748 33.275581 5.475633 0.000438 0.000262 0.000652 df H 23.223903 30.195871 4.053678 -0.000577 0.000432 0.000034 df H 25.515688 30.772031 6.487439 -0.000131 -0.000575 -0.000020 df H 9.021421 28.198020 6.479297 0.000316 -0.000504 -0.000270 df H 11.378040 28.328665 4.045247 0.000388 0.000574 -0.000106 df H 10.230554 31.208183 5.453796 -0.000391 -0.000077 0.000469 df H 22.141906 22.485735 0.913808 -0.000200 -0.000313 0.000396 df H 21.904526 25.372327 2.703552 -0.000191 0.000231 0.000161 df H 19.811658 22.823966 3.374623 -0.000025 -0.000135 0.000288 df H 31.175398 29.236873 5.457104 0.000016 -0.000026 0.000133 df H 33.462319 29.013377 7.951518 0.000203 -0.000048 0.000036 df H 31.144110 31.504068 7.981125 0.000058 -0.000079 0.000190 df H 31.722885 31.292882 19.086405 0.000117 0.000001 -0.000115 df H 33.842096 28.631072 18.997363 -0.000018 0.000007 0.000042 df H 31.659373 28.983787 21.568046 -0.000061 0.000007 0.000073 df H 21.047445 20.451404 24.557159 0.000081 0.000040 0.000041 df H 22.140357 23.496034 25.568446 -0.000106 -0.000050 -0.000031 df H 24.300442 20.859849 25.421572 0.000182 0.000038 -0.000067 df H 31.839693 22.791129 20.126785 -0.000731 -0.000029 -0.000018 df H 33.845872 20.258519 21.193350 0.000285 0.000374 -0.000566 df H 30.739623 20.664451 22.527973 0.000413 -0.000621 0.000358 df H 27.041440 6.874647 20.201883 0.000427 0.000173 0.000007 df H 25.312018 9.236779 21.906074 -0.000183 -0.000503 -0.000365 df H 28.685432 8.960397 22.331532 -0.000197 0.000278 0.000190 df H 27.218195 6.924960 6.463984 0.000447 0.000185 -0.000038 df H 28.893386 9.026948 4.372989 -0.000208 0.000322 -0.000164 df H 25.510568 9.281350 4.732692 -0.000097 -0.000350 0.000342 df H 31.673386 22.912087 6.321111 -0.000759 -0.000021 0.000093 df H 30.470374 20.698370 4.051039 0.000546 -0.000382 -0.000203 df H 33.675925 20.418893 5.163813 0.000035 0.000632 0.000407 df H 22.148497 13.330031 1.278834 -0.000182 -0.000264 0.000021 df H 20.019851 15.887840 1.896158 0.000097 -0.000071 -0.000011 df H 18.791333 12.900036 0.854785 0.000002 0.000169 -0.000114 df H 19.959280 1.905021 5.903895 0.000027 0.000275 -0.000107 df H 21.791886 0.690112 8.481291 -0.000146 -0.000014 0.000003 df H 23.330494 2.351028 5.960453 -0.000013 -0.000066 -0.000066 df H 23.204991 2.331594 20.513673 -0.000088 0.000097 0.000163 df H 21.667906 0.646236 18.007520 -0.000031 -0.000063 -0.000069 df H 19.840355 1.843955 20.597829 0.000055 0.000123 0.000112 df H 21.318118 15.152483 24.896467 -0.000046 0.000184 -0.000133 df H 20.111565 12.080623 25.669025 0.000074 0.000009 0.000011 df H 17.952731 14.611228 25.003171 0.000070 -0.000019 -0.000057 df binding energy -20.4253080Ha -555.80115eV -12817.330kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.0483071Ha Electrostatic = -6.6719976Ha Exchange-correlation = 7.3505552Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3614808Ha ===================== Total DFT-D energy = -18978.6077181Ha Total Energy Binding E Time Iter Ef -18978.607718Ha -20.4253080Ha 7.8m 16 Df binding energy extrapolated to T=0K -20.4253080 Ha -555.80115 eV Evaluating last optimization step: Predicted energy change = -0.020133 Ha Actual energy change = -0.024219 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.519484 10.481117 9.408801 2 S 7.019262 11.049199 11.143535 3 Au 8.676002 10.528666 4.570171 4 S 7.230926 11.133717 2.796028 5 Au 9.546971 12.974906 6.966039 6 Au 11.794615 14.110041 8.381200 7 Au 7.063483 13.331765 5.547488 8 Au 7.662828 8.046644 6.988198 9 Au 5.539623 9.453386 8.356176 10 Au 8.620556 5.706510 5.594468 11 Au 12.356298 11.858051 7.013604 12 Au 14.405004 10.856732 8.468565 13 Au 11.801717 14.069303 5.554816 14 Au 14.442557 10.832932 5.652536 15 Au 7.216597 11.035912 6.952925 16 S 4.032604 8.040530 9.522935 17 S 16.300099 10.031301 4.418051 18 Au 12.889945 8.850583 7.046641 19 Au 11.197061 10.913838 9.409139 20 S 12.312418 11.904900 11.242984 21 Au 11.392998 10.896005 4.544939 22 S 12.707458 11.608330 2.652449 23 Au 12.725926 6.337746 8.451639 24 S 11.323418 16.098105 4.409910 25 S 11.301037 16.146573 9.494061 26 Au 10.519248 6.983038 7.026835 27 S 14.673899 5.769840 9.693563 28 Au 12.756713 6.350670 5.631859 29 S 14.735285 5.794446 4.431256 30 S 16.250983 9.962936 9.660389 31 Au 8.575379 5.703376 8.407590 32 S 6.843842 4.549783 9.538445 33 S 6.909230 4.541480 4.429744 34 S 6.911017 15.403305 4.394925 35 Au 10.240764 8.379375 9.461557 36 S 10.498143 6.831200 11.224010 37 Au 10.335282 8.390350 4.578640 38 S 10.524734 6.853003 2.795482 39 Au 7.045551 13.353836 8.338743 40 Au 5.578550 9.406908 5.540307 41 S 4.096380 8.066634 4.259845 42 S 6.880382 15.423993 9.481483 43 Au 5.574437 6.407235 10.062447 44 Au 5.698759 6.438860 3.866912 45 Au 9.115452 15.621701 10.032745 46 Au 9.146300 15.578132 3.845254 47 Au 15.236196 7.954400 10.198092 48 Au 15.300324 7.990428 3.944760 49 Au 10.906179 4.723057 3.576309 50 S 11.227178 2.727439 4.702303 51 Au 11.156642 2.653244 7.007245 52 Au 10.809557 4.688476 10.446393 53 S 11.111472 2.696441 9.314354 54 Au 13.971153 13.215513 3.731072 55 S 15.534204 14.523454 4.855416 56 Au 15.564414 14.574373 7.161165 57 Au 14.052067 13.247132 10.571552 58 S 15.647313 14.515169 9.466353 59 Au 5.180623 11.877251 3.535623 60 S 3.240631 12.568217 4.598133 61 Au 3.142474 12.637338 6.901015 62 Au 5.042050 11.920275 10.351385 63 S 3.173101 12.668053 9.207501 64 Au 10.055507 9.933149 6.979134 65 C 3.383862 8.897217 2.794059 66 C 7.528121 3.487711 3.065566 67 C 3.121110 8.853787 10.886283 68 C 7.411337 3.458122 10.894145 69 C 1.661418 13.181052 10.084115 70 C 1.759946 13.055665 3.657873 71 C 7.558924 10.910060 1.017981 72 C 7.543731 11.146954 12.886290 73 C 5.609580 15.501147 10.795966 74 C 12.446978 16.560591 10.860836 75 C 12.496478 16.528006 3.070890 76 C 5.657006 15.458778 3.062828 77 C 11.500033 12.335309 1.466730 78 C 16.674119 15.624550 3.958433 79 C 16.908143 15.496358 10.339926 80 C 11.985993 11.517371 12.991643 81 C 16.875112 11.026147 11.014048 82 C 14.349317 4.652447 11.105065 83 C 14.446146 4.680271 3.009674 84 C 16.793261 11.083540 3.001311 85 C 10.722541 7.318979 1.046512 86 C 11.436283 1.181181 3.762966 87 C 11.365867 1.158035 10.253805 88 C 10.476644 7.296436 12.985668 89 H 3.061587 8.126870 2.081903 90 H 4.104788 9.581194 2.326527 91 H 2.519503 9.467008 3.156323 92 H 6.739903 2.758373 2.836149 93 H 8.423410 2.976123 3.436779 94 H 7.777546 4.076021 2.175055 95 H 3.735032 8.948114 11.789577 96 H 2.230265 8.245916 11.091578 97 H 2.826970 9.848472 10.530426 98 H 8.326268 2.963910 10.546089 99 H 6.619300 2.717397 11.066467 100 H 7.616653 4.018879 11.813036 101 H 1.861191 13.095033 11.158120 102 H 0.826458 12.526000 9.807209 103 H 1.429314 14.222367 9.830618 104 H 0.924606 12.392483 3.914077 105 H 2.000771 12.953691 2.593869 106 H 1.501852 14.097327 3.883131 107 H 6.863961 10.177519 0.589428 108 H 8.584273 10.531304 0.931445 109 H 7.473574 11.874350 0.502300 110 H 8.403909 11.821557 12.986733 111 H 7.803814 10.134887 13.218311 112 H 6.703254 11.528266 13.477536 113 H 5.966579 15.060583 11.734299 114 H 4.735539 14.947376 10.433205 115 H 5.355841 16.558969 10.941930 116 H 12.354651 17.638344 11.048271 117 H 13.460638 16.321511 10.517258 118 H 12.222024 15.994455 11.771815 119 H 12.410660 17.608679 2.897580 120 H 12.289560 15.978967 2.145114 121 H 13.502321 16.283857 3.433005 122 H 4.773930 14.921750 3.428696 123 H 6.020999 14.990884 2.140652 124 H 5.413776 16.514659 2.886025 125 H 11.716992 11.898939 0.483566 126 H 11.591376 13.426457 1.430658 127 H 10.483878 12.077923 1.785774 128 H 16.497310 15.471487 2.887775 129 H 17.707497 15.353218 4.207762 130 H 16.480753 16.671235 4.223430 131 H 16.787028 16.559480 10.100091 132 H 17.908466 15.150911 10.052971 133 H 16.753418 15.337560 11.413318 134 H 11.137828 10.822417 12.995089 135 H 11.716173 12.433566 13.530239 136 H 12.859240 11.038557 13.452517 137 H 16.848840 12.060546 10.650636 138 H 17.910464 10.720346 11.215038 139 H 16.266708 10.935157 11.921290 140 H 14.309714 3.637906 10.690376 141 H 13.394543 4.887893 11.592195 142 H 15.179677 4.741638 11.817338 143 H 14.403249 3.664531 3.420593 144 H 15.289722 4.776855 2.314086 145 H 13.499611 4.911479 2.504433 146 H 16.760834 12.124555 3.344988 147 H 16.124228 10.953106 2.143717 148 H 17.820532 10.805213 2.732572 149 H 11.720480 7.053949 0.676730 150 H 10.594049 8.407483 1.003404 151 H 9.943945 6.826405 0.452333 152 H 10.561996 1.008094 3.124207 153 H 11.531770 0.365192 4.488106 154 H 12.345966 1.244110 3.154136 155 H 12.279552 1.233826 10.855368 156 H 11.466162 0.341973 9.529169 157 H 10.499063 0.975779 10.899901 158 H 11.281062 8.018349 13.174643 159 H 10.642582 6.392790 13.583463 160 H 9.500176 7.731929 13.231108 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.018013 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.396842 Norm of Displacement of Cartesian Coordinates: 1.614777 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -18978.6077181 -0.0242195 0.014991 0.281242 Step 16 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.242195E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.149906E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.281242E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.245163Ha -20.0627533Ha 1.41E-02 8.0m 1 Ef -18978.256130Ha -20.0737201Ha 1.10E-02 8.0m 2 Ef -18978.263134Ha -20.0807241Ha 2.26E-03 8.0m 3 Ef -18978.262614Ha -20.0802036Ha 1.14E-03 8.0m 4 Ef -18978.262435Ha -20.0800249Ha 5.19E-04 8.1m 5 Ef -18978.262413Ha -20.0800034Ha 2.41E-04 8.1m 6 Ef -18978.262421Ha -20.0800112Ha 9.17E-05 8.1m 7 Ef -18978.262424Ha -20.0800144Ha 4.99E-05 8.1m 8 Ef -18978.262426Ha -20.0800162Ha 2.38E-05 8.1m 9 Ef -18978.262427Ha -20.0800173Ha 1.18E-05 8.1m 10 Ef -18978.262429Ha -20.0800185Ha 7.08E-06 8.2m 11 Ef -18978.262429Ha -20.0800194Ha 3.96E-06 8.2m 12 Ef -18978.262430Ha -20.0800200Ha 2.23E-06 8.2m 13 Ef -18978.262430Ha -20.0800204Ha 1.21E-06 8.2m 14 Ef -18978.262431Ha -20.0800206Ha 7.03E-07 8.2m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15372Ha -4.183eV Energy of Lowest Unoccupied Molecular Orbital: -0.12202Ha -3.320eV 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 16.095895 19.803845 17.769898 0.003422 -0.003177 0.002088 df S 13.268007 20.873220 21.059100 0.004031 0.011522 -0.002566 df Au 16.399375 19.894860 8.631463 0.003192 -0.002153 -0.000011 df S 13.672017 21.042247 5.268909 -0.002481 -0.005214 0.001655 df Au 18.047404 24.513658 13.154020 -0.001278 0.007010 -0.000121 df Au 22.304630 26.669613 15.836873 0.004227 -0.001786 -0.000917 df Au 13.341706 25.195231 10.467663 -0.002715 -0.003573 0.002075 df Au 14.486028 15.200419 13.203080 -0.005399 -0.004699 -0.000303 df Au 10.460762 17.866553 15.792326 -0.000394 0.004763 -0.000394 df Au 16.287324 10.769603 10.564124 0.004233 -0.000956 0.000776 df Au 23.353282 22.398351 13.248472 0.002652 0.001131 -0.000436 df Au 27.235929 20.511963 16.009551 0.001190 0.003729 -0.001276 df Au 22.312391 26.583238 10.475036 0.005385 0.000496 0.000727 df Au 27.306153 20.451881 10.671223 -0.001406 0.003657 0.000865 df Au 13.646057 20.850728 13.131525 -0.003690 0.001638 -0.000255 df S 7.602463 15.206170 18.013445 0.008541 -0.005031 0.001964 df S 30.840461 18.997389 8.313871 -0.006129 -0.003166 -0.001484 df Au 24.361914 16.714034 13.316213 0.005623 -0.002290 -0.000811 df Au 21.164747 20.627031 17.776763 -0.005647 -0.002157 0.001826 df S 23.252468 22.485505 21.268804 0.004220 -0.004063 -0.001659 df Au 21.543863 20.580348 8.584949 -0.006641 -0.003971 -0.002278 df S 23.950543 21.950683 4.969964 0.002258 0.004737 0.006334 df Au 24.052076 11.953922 15.981399 -0.003171 -0.002065 -0.000090 df S 21.417558 30.423835 8.296139 -0.007121 -0.005496 -0.001631 df S 21.384997 30.526254 17.951276 -0.007991 -0.004695 0.001273 df Au 19.881293 13.189713 13.280434 -0.000619 -0.001749 0.000691 df S 27.719388 10.867541 18.354049 -0.000422 0.008633 0.000219 df Au 24.118040 11.986440 10.637588 -0.002315 -0.001953 0.000591 df S 27.859708 10.928517 8.361720 -0.001160 0.006199 -0.001234 df S 30.739215 18.827875 18.265341 -0.006830 -0.006632 0.002352 df Au 16.204596 10.757639 15.896638 0.003036 -0.002355 -0.000399 df S 12.933898 8.568039 18.047433 -0.002129 0.009698 0.001722 df S 13.048645 8.559020 8.354087 -0.002549 0.006716 -0.001739 df S 13.040584 29.112411 8.273669 0.009454 -0.002815 -0.002120 df Au 19.354228 15.826652 17.876766 0.000031 0.003708 0.000775 df S 19.835324 12.907775 21.219180 0.001499 -0.000548 -0.001242 df Au 19.533258 15.837719 8.649064 -0.003143 0.004891 -0.001109 df S 19.890477 12.935408 5.268822 0.011267 0.001154 0.002352 df Au 13.309650 25.245383 15.749483 -0.002488 -0.001353 -0.002401 df Au 10.547860 17.764309 10.454336 -0.000630 0.002430 0.000231 df S 7.706867 15.287362 8.013014 0.006935 -0.000972 -0.000616 df S 12.985631 29.167606 17.910236 0.008613 -0.003561 0.003199 df Au 10.516800 12.090969 18.964375 0.000620 0.000728 0.001437 df Au 10.714079 12.150444 7.380075 0.000968 0.001259 -0.001195 df Au 17.228310 29.546776 18.900310 0.000303 -0.000911 0.001331 df Au 17.281720 29.448553 7.286796 0.000124 -0.000981 -0.001137 df Au 28.829744 15.007397 19.218850 -0.001336 0.000230 0.001588 df Au 28.978356 15.092941 7.531083 -0.001112 0.000506 -0.001042 df Au 20.621648 8.920454 6.768609 -0.002064 -0.000311 -0.000973 df S 21.239186 5.146610 8.890695 -0.003339 -0.000366 -0.000141 df Au 21.086456 4.993360 13.245862 0.000198 0.000172 -0.000031 df Au 20.420104 8.861411 19.733239 -0.001087 0.000397 0.000513 df S 20.987528 5.088127 17.605966 0.001407 0.000379 0.000391 df Au 26.384590 24.933005 7.046725 0.000196 -0.000670 -0.001661 df S 29.341064 27.396135 9.186351 -0.001085 0.003201 -0.000365 df Au 29.404956 27.499034 13.543463 -0.001928 -0.002805 0.000264 df Au 26.545495 25.007465 19.992124 0.000113 0.000509 0.000252 df S 29.568786 27.393401 17.899668 0.000614 0.001253 0.000219 df Au 9.799938 22.435140 6.687444 0.000448 0.001545 -0.000408 df S 6.125025 23.738587 8.686491 0.000198 -0.000642 -0.000422 df Au 5.931926 23.898913 13.036864 0.000314 0.001191 0.000014 df Au 9.548044 22.537411 19.542023 -0.001581 -0.001916 0.001122 df S 6.015784 23.977143 17.394988 -0.000842 -0.003851 0.000290 df Au 19.006360 18.764127 13.185174 0.000342 -0.000885 -0.002408 df C 6.573326 16.813811 5.126497 -0.003848 0.000141 0.001479 df C 14.226500 6.707794 5.676789 0.000896 -0.003546 0.002380 df C 6.023334 16.736669 20.684542 -0.003094 0.000844 -0.002515 df C 14.029783 6.648078 20.709511 0.000331 -0.003371 -0.002882 df C 3.169527 24.934485 19.075613 0.000448 0.001907 -0.000075 df C 3.328672 24.629629 6.892099 0.000030 0.000259 -0.000227 df C 14.270342 20.588303 1.908745 0.001201 0.002757 -0.000251 df C 14.280660 21.125265 24.341681 -0.001738 -0.005914 0.000642 df C 10.661338 29.234586 20.470511 -0.003593 0.002319 -0.003492 df C 23.476083 31.197740 20.626042 0.001920 0.002323 -0.002609 df C 23.569577 31.117535 5.673695 0.001575 0.002403 0.002153 df C 10.745671 29.139167 5.684552 -0.003321 0.001980 0.003343 df C 21.596661 23.464575 2.892957 0.001430 -0.003407 -0.002070 df C 31.467576 29.507923 7.495370 0.001046 -0.001065 -0.000161 df C 31.950391 29.243865 19.555553 0.000398 -0.000428 -0.000097 df C 22.645347 21.726985 24.568844 -0.001991 0.002041 0.000131 df C 31.801703 20.784839 20.914400 0.002767 0.001638 -0.002374 df C 27.047311 8.899254 21.115426 0.001183 -0.002494 -0.001610 df C 27.266680 8.975240 5.572056 0.001118 -0.003002 0.001875 df C 31.604286 20.899545 5.522934 0.003389 0.001731 0.001902 df C 20.336511 13.815911 1.972492 -0.005490 -0.000256 -0.000690 df C 21.614592 2.230405 7.101954 0.001925 0.000001 0.000153 df C 21.467927 2.191110 19.397693 -0.000515 -0.000195 -0.000230 df C 19.805341 13.772678 24.551825 -0.000934 0.000081 0.000006 df H 5.970856 15.338034 3.799956 0.000482 -0.000105 -0.000274 df H 8.036561 18.012987 4.274497 0.000180 0.000685 0.000456 df H 4.956370 17.984916 5.683343 -0.000166 -0.000463 0.000070 df H 12.756155 5.326925 5.190879 0.000150 -0.000468 0.000633 df H 15.940892 5.737171 6.315335 0.000025 0.000744 -0.000218 df H 14.666146 7.906144 4.046131 -0.000621 -0.000110 -0.000232 df H 7.266438 16.873040 22.335618 -0.000456 -0.000639 0.000285 df H 4.342016 15.607859 21.135648 -0.000342 0.000399 -0.000595 df H 5.467039 18.634780 20.066492 0.000599 0.000037 0.000182 df H 15.775629 5.708760 20.106147 0.000315 0.000617 0.000220 df H 12.553096 5.243976 21.101375 0.000109 -0.000541 -0.000475 df H 14.398106 7.800558 22.390401 -0.000634 -0.000255 0.000349 df H 3.562318 24.766162 21.101874 0.000048 -0.000063 0.000071 df H 1.588928 23.695897 18.561907 0.000153 0.000006 -0.000098 df H 2.725625 26.903232 18.605948 -0.000027 -0.000051 0.000067 df H 1.755967 23.370398 7.380617 -0.000005 0.000012 0.000067 df H 3.793054 24.421140 4.884933 -0.000029 0.000039 0.000168 df H 2.827639 26.598997 7.297057 0.000002 -0.000218 0.000149 df H 12.949791 19.200780 1.116128 0.000050 -0.000011 0.000245 df H 16.205197 19.865604 1.740060 0.000007 0.000029 -0.000074 df H 14.109252 22.403909 0.922026 -0.000055 -0.000002 -0.000043 df H 15.902373 22.409740 24.499017 -0.000010 -0.000009 -0.000131 df H 14.782303 19.224660 24.996043 -0.000276 0.000033 0.000226 df H 12.696958 21.858755 25.457125 0.000177 0.000393 -0.000078 df H 11.399917 28.373136 22.204053 0.000379 0.000591 0.000096 df H 9.001804 28.180481 19.816111 0.000345 -0.000612 0.000380 df H 10.165359 31.221081 20.803563 -0.000498 -0.000267 -0.000492 df H 23.318010 33.224435 21.039050 0.000679 0.000124 -0.000479 df H 25.406398 30.736722 20.030161 -0.000178 -0.000631 0.000309 df H 22.975453 30.078650 22.295264 -0.000296 0.000554 0.000412 df H 23.429134 33.149714 5.281676 0.000613 0.000174 0.000561 df H 23.111167 30.030063 3.971598 -0.000270 0.000343 -0.000233 df H 25.484431 30.648928 6.310682 -0.000274 -0.000519 -0.000146 df H 9.067963 28.118123 6.344549 0.000372 -0.000564 -0.000350 df H 11.495036 28.226750 3.982187 0.000255 0.000424 -0.000327 df H 10.273025 31.121633 5.295232 -0.000494 -0.000049 0.000389 df H 21.915800 22.728189 0.979785 -0.000141 -0.000087 -0.000119 df H 21.806366 25.523846 2.907235 -0.000237 0.000219 -0.000487 df H 19.694290 22.983916 3.551904 0.000089 -0.000119 0.000324 df H 31.129973 29.226527 5.471500 -0.000003 -0.000034 0.000136 df H 33.425714 29.008292 7.957725 0.000163 -0.000104 0.000028 df H 31.086675 31.480162 8.006560 0.000063 -0.000098 0.000155 df H 31.724984 31.253578 19.104474 0.000088 -0.000033 -0.000072 df H 33.840458 28.587843 19.016929 -0.000056 -0.000035 0.000089 df H 31.653565 28.942155 21.583280 -0.000065 -0.000006 0.000116 df H 21.041842 20.414403 24.569027 0.000090 0.000015 0.000066 df H 22.137776 23.450571 25.600384 -0.000190 -0.000085 -0.000074 df H 24.295765 20.813435 25.430104 0.000158 -0.000048 -0.000113 df H 31.746988 22.758086 20.283419 -0.000836 0.000037 0.000184 df H 33.752568 20.225314 21.347188 0.000338 0.000497 -0.000632 df H 30.595149 20.550378 22.581359 0.000545 -0.000275 0.000274 df H 26.916164 6.949331 20.424387 0.000546 -0.000017 -0.000210 df H 25.258624 9.441107 22.013363 -0.000241 -0.000600 -0.000407 df H 28.622271 9.087127 22.452289 -0.000128 0.000356 0.000176 df H 27.126849 7.021547 6.249410 0.000484 0.000020 0.000154 df H 28.871375 9.178954 4.273540 -0.000147 0.000402 -0.000156 df H 25.496719 9.511482 4.634101 -0.000109 -0.000494 0.000330 df H 31.515204 22.891457 6.088922 -0.000858 0.000057 -0.000225 df H 30.280686 20.551253 3.969985 0.000253 -0.000493 0.000034 df H 33.537304 20.403369 4.955791 0.000165 0.000581 0.000344 df H 22.235104 13.312142 1.311672 -0.000199 -0.000221 0.000107 df H 20.101022 15.873660 1.885678 0.000112 -0.000076 -0.000031 df H 18.884584 12.887994 0.822447 -0.000074 0.000282 -0.000052 df H 19.957871 1.912898 5.898638 0.000017 0.000279 -0.000045 df H 21.791891 0.682014 8.465815 -0.000197 -0.000050 0.000017 df H 23.331637 2.346906 5.948694 -0.000028 -0.000095 0.000009 df H 23.193086 2.339896 20.535661 -0.000113 0.000089 0.000101 df H 21.659983 0.642002 18.036347 -0.000051 -0.000084 -0.000060 df H 19.827601 1.851071 20.616594 0.000040 0.000093 0.000051 df H 21.330277 15.130677 24.912146 -0.000014 0.000136 -0.000157 df H 20.117543 12.058787 25.672982 0.000099 0.000000 0.000060 df H 17.963222 14.597210 25.025079 0.000065 -0.000094 -0.000055 df binding energy -20.4408535Ha -556.22416eV -12827.085kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.3474219Ha Electrostatic = -6.3783321Ha Exchange-correlation = 7.3398111Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3608329Ha ===================== Total DFT-D energy = -18978.6232636Ha Total Energy Binding E Time Iter Ef -18978.623264Ha -20.4408535Ha 8.3m 16 Df binding energy extrapolated to T=0K -20.4408535 Ha -556.22416 eV Evaluating last optimization step: Predicted energy change = -0.018013 Ha Actual energy change = -0.015546 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.517581 10.479743 9.403425 2 S 7.021127 11.045632 11.143996 3 Au 8.678175 10.527906 4.567574 4 S 7.234920 11.135077 2.788187 5 Au 9.550275 12.972069 6.960808 6 Au 11.803102 14.112951 8.380512 7 Au 7.060127 13.332742 5.539249 8 Au 7.665676 8.043715 6.986769 9 Au 5.535597 9.454573 8.356939 10 Au 8.618881 5.699028 5.590294 11 Au 12.358025 11.852697 7.010789 12 Au 14.412633 10.854463 8.471889 13 Au 11.807209 14.067244 5.543150 14 Au 14.449794 10.822669 5.646968 15 Au 7.221182 11.033730 6.948904 16 S 4.023050 8.046759 9.532305 17 S 16.320069 10.052986 4.399511 18 Au 12.891770 8.844686 7.046636 19 Au 11.199902 10.915355 9.407058 20 S 12.304676 11.898817 11.254966 21 Au 11.400522 10.890651 4.542960 22 S 12.674081 11.615801 2.629991 23 Au 12.727810 6.325743 8.456992 24 S 11.333684 16.099600 4.390128 25 S 11.316453 16.153798 9.499406 26 Au 10.520727 6.979696 7.027703 27 S 14.668468 5.750855 9.712544 28 Au 12.762717 6.342951 5.629169 29 S 14.742722 5.783122 4.424832 30 S 16.266492 9.963283 9.665602 31 Au 8.575103 5.692697 8.412139 32 S 6.844324 4.534011 9.550290 33 S 6.905046 4.529239 4.420792 34 S 6.900780 15.405625 4.378237 35 Au 10.241817 8.375104 9.459977 36 S 10.496402 6.830500 11.228706 37 Au 10.336555 8.380960 4.576887 38 S 10.525587 6.845123 2.788140 39 Au 7.043163 13.359281 8.334268 40 Au 5.581687 9.400468 5.532196 41 S 4.078298 8.089724 4.240305 42 S 6.871700 15.434832 9.477689 43 Au 5.565251 6.398265 10.035515 44 Au 5.669647 6.429738 3.905368 45 Au 9.116829 15.635481 10.001613 46 Au 9.145092 15.583503 3.856006 47 Au 15.256044 7.941572 10.170177 48 Au 15.334686 7.986840 3.985277 49 Au 10.912506 4.720501 3.581794 50 S 11.239293 2.723469 4.704753 51 Au 11.158472 2.642373 7.009408 52 Au 10.805854 4.689257 10.442380 53 S 11.106122 2.692521 9.316676 54 Au 13.962124 13.193978 3.728966 55 S 15.526622 14.497410 4.861208 56 Au 15.560433 14.551862 7.166892 57 Au 14.047271 13.233381 10.579376 58 S 15.647128 14.495964 9.472096 59 Au 5.185904 11.872165 3.538843 60 S 3.241224 12.561919 4.596693 61 Au 3.139040 12.646760 6.898812 62 Au 5.052607 11.926285 10.341193 63 S 3.183416 12.688157 9.205031 64 Au 10.057733 9.929549 6.977293 65 C 3.478454 8.897486 2.712825 66 C 7.528340 3.549612 3.004028 67 C 3.187411 8.856664 10.945788 68 C 7.424241 3.518011 10.959001 69 C 1.677242 13.194761 10.094380 70 C 1.761457 13.033438 3.647142 71 C 7.551540 10.894861 1.010065 72 C 7.557000 11.179009 12.881063 73 C 5.641737 15.470276 10.832528 74 C 12.423008 16.509133 10.914831 75 C 12.472483 16.466690 3.002390 76 C 5.686364 15.419783 3.008135 77 C 11.428461 12.416918 1.530887 78 C 16.651924 15.614921 3.966379 79 C 16.907419 15.475187 10.348353 80 C 11.983402 11.497425 13.001273 81 C 16.828737 10.998863 11.067424 82 C 14.312820 4.709282 11.173802 83 C 14.428906 4.749493 2.948605 84 C 16.724268 11.059563 2.922611 85 C 10.761618 7.311065 1.043798 86 C 11.437949 1.180279 3.758192 87 C 11.360338 1.159486 10.264817 88 C 10.480535 7.288187 12.992266 89 H 3.159641 8.116538 2.010850 90 H 4.252765 9.532062 2.261966 91 H 2.622798 9.517208 3.007495 92 H 6.750267 2.818887 2.746895 93 H 8.435557 3.035980 3.341931 94 H 7.760990 4.183751 2.141120 95 H 3.845234 8.928828 11.819500 96 H 2.297696 8.259323 11.184503 97 H 2.893033 9.861101 10.618730 98 H 8.348103 3.020946 10.639715 99 H 6.642812 2.774993 11.166367 100 H 7.619150 4.127877 11.848490 101 H 1.885097 13.105688 11.166631 102 H 0.840824 12.539328 9.822538 103 H 1.442338 14.236577 9.845844 104 H 0.929218 12.367082 3.905654 105 H 2.007198 12.923111 2.584995 106 H 1.496322 14.075583 3.861436 107 H 6.852734 10.160615 0.590629 108 H 8.575421 10.512425 0.920800 109 H 7.466295 11.855638 0.487915 110 H 8.415174 11.858724 12.964321 111 H 7.822458 10.173252 13.227336 112 H 6.718941 11.567155 13.471331 113 H 6.032576 15.014417 11.749879 114 H 4.763550 14.912468 10.486234 115 H 5.379276 16.521484 11.008771 116 H 12.339359 17.581614 11.133386 117 H 13.444487 16.265173 10.599505 118 H 12.158086 15.916936 11.798146 119 H 12.398164 17.542073 2.794942 120 H 12.229903 15.891225 2.101679 121 H 13.485780 16.218714 3.339469 122 H 4.798560 14.879470 3.357391 123 H 6.082911 14.936953 2.107282 124 H 5.436251 16.468859 2.802116 125 H 11.597342 12.027240 0.518480 126 H 11.539432 13.506637 1.538442 127 H 10.421769 12.162564 1.879586 128 H 16.473273 15.466012 2.895393 129 H 17.688126 15.350527 4.211047 130 H 16.450360 16.658584 4.236889 131 H 16.788139 16.538681 10.109652 132 H 17.907599 15.128035 10.063325 133 H 16.750345 15.315529 11.421380 134 H 11.134863 10.802837 13.001369 135 H 11.714807 12.409508 13.547140 136 H 12.856765 11.013995 13.457032 137 H 16.799783 12.043061 10.733523 138 H 17.861090 10.702775 11.296445 139 H 16.190256 10.874792 11.949540 140 H 14.243421 3.677428 10.808120 141 H 13.366288 4.996019 11.648970 142 H 15.146253 4.808700 11.881240 143 H 14.354910 3.715643 3.307046 144 H 15.278073 4.857293 2.261460 145 H 13.492283 5.033260 2.452260 146 H 16.677128 12.113637 3.222119 147 H 16.023849 10.875255 2.100826 148 H 17.747177 10.796998 2.622492 149 H 11.766310 7.044482 0.694107 150 H 10.637003 8.399979 0.997858 151 H 9.993292 6.820033 0.435220 152 H 10.561250 1.012262 3.121425 153 H 11.531772 0.360906 4.479917 154 H 12.346571 1.241929 3.147913 155 H 12.273253 1.238219 10.867004 156 H 11.461969 0.339733 9.544424 157 H 10.492314 0.979544 10.909832 158 H 11.287496 8.006810 13.182940 159 H 10.645745 6.381235 13.585557 160 H 9.505728 7.724511 13.242701 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.017066 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2053 primitive internals Geometry optimization: predicted energy change is -0.005469 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.289345 Norm of Displacement of Cartesian Coordinates: 1.103623 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -18978.6232636 -0.0155455 0.013888 0.201224 Step 17 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.155455E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.138878E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.201224E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.264823Ha -20.0824133Ha 1.40E-02 8.4m 1 Ef -18978.266915Ha -20.0845045Ha 1.09E-02 8.5m 2 Ef -18978.273880Ha -20.0914701Ha 2.23E-03 8.5m 3 Ef -18978.273372Ha -20.0909617Ha 1.15E-03 8.5m 4 Ef -18978.273213Ha -20.0908031Ha 5.58E-04 8.5m 5 Ef -18978.273193Ha -20.0907829Ha 2.87E-04 8.5m 6 Ef -18978.273203Ha -20.0907934Ha 8.66E-05 8.6m 7 Ef -18978.273211Ha -20.0908010Ha 4.39E-05 8.6m 8 Ef -18978.273213Ha -20.0908029Ha 2.01E-05 8.6m 9 Ef -18978.273214Ha -20.0908042Ha 1.13E-05 8.6m 10 Ef -18978.273215Ha -20.0908052Ha 7.08E-06 8.6m 11 Ef -18978.273217Ha -20.0908066Ha 3.37E-06 8.6m 12 Ef -18978.273217Ha -20.0908073Ha 1.65E-06 8.7m 13 Ef -18978.273218Ha -20.0908076Ha 9.31E-07 8.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15400Ha -4.191eV Energy of Lowest Unoccupied Molecular Orbital: -0.12200Ha -3.320eV 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 16.091065 19.798624 17.761123 0.003070 -0.003262 0.002005 df S 13.267613 20.861470 21.057023 0.004510 0.012633 -0.002853 df Au 16.401800 19.896243 8.626682 0.002984 -0.001782 0.000078 df S 13.678555 21.047669 5.259773 -0.002718 -0.005793 0.001605 df Au 18.047649 24.508877 13.146377 -0.001141 0.006909 -0.000067 df Au 22.309165 26.672717 15.829687 0.004410 -0.001637 -0.000722 df Au 13.334677 25.192859 10.455175 -0.003036 -0.003515 0.001592 df Au 14.489335 15.194820 13.198505 -0.005337 -0.004608 -0.000351 df Au 10.453054 17.862926 15.783511 -0.000606 0.004844 -0.000311 df Au 16.288844 10.758900 10.559550 0.004204 -0.001144 0.000575 df Au 23.352221 22.393780 13.242774 0.002157 0.000943 -0.000535 df Au 27.242886 20.505999 16.003994 0.001289 0.003881 -0.001356 df Au 22.316105 26.584449 10.467306 0.005620 0.000451 0.000436 df Au 27.313944 20.441950 10.668263 -0.001089 0.003800 0.000966 df Au 13.648833 20.844930 13.123816 -0.003198 0.001285 -0.000260 df S 7.588219 15.207365 18.007014 0.008212 -0.005124 0.001624 df S 30.858827 19.007600 8.304558 -0.005687 -0.003207 -0.001267 df Au 24.362086 16.710708 13.313348 0.005600 -0.002161 -0.000829 df Au 21.163117 20.628872 17.771366 -0.005400 -0.001753 0.001820 df S 23.235668 22.478581 21.278341 0.004612 -0.004556 -0.001582 df Au 21.549985 20.576081 8.580966 -0.006525 -0.003458 -0.002344 df S 23.895656 21.968884 4.934670 0.002553 0.004201 0.006066 df Au 24.056080 11.954680 15.984382 -0.002937 -0.002043 0.000152 df S 21.428016 30.434053 8.292373 -0.007212 -0.005037 -0.001275 df S 21.395956 30.535758 17.941985 -0.008064 -0.004314 0.000996 df Au 19.883182 13.186987 13.277869 -0.000645 -0.001362 0.000834 df S 27.699915 10.816160 18.373135 -0.001128 0.007821 0.000102 df Au 24.122205 11.980934 10.632515 -0.002253 -0.002213 0.000203 df S 27.859692 10.921037 8.345507 -0.001097 0.006000 -0.000798 df S 30.764059 18.819148 18.240212 -0.006202 -0.006229 0.002513 df Au 16.207983 10.745052 15.894233 0.003171 -0.002572 -0.000216 df S 12.939941 8.546766 18.048145 -0.002368 0.009451 0.001325 df S 13.053707 8.542948 8.343612 -0.002630 0.006321 -0.001331 df S 13.023901 29.110803 8.256391 0.009336 -0.002528 -0.001556 df Au 19.354682 15.822325 17.871824 -0.000009 0.003318 0.000658 df S 19.833679 12.908021 21.220625 0.001685 -0.000517 -0.001088 df Au 19.532380 15.830006 8.645597 -0.003302 0.004475 -0.001076 df S 19.887813 12.927331 5.263237 0.012474 0.001217 0.002561 df Au 13.303076 25.244867 15.742654 -0.002811 -0.001223 -0.002034 df Au 10.547022 17.751759 10.448823 -0.000781 0.002396 0.000339 df S 7.692174 15.291319 7.999070 0.006562 -0.001099 -0.000436 df S 12.968722 29.173147 17.898465 0.008653 -0.003354 0.002653 df Au 10.502831 12.073351 18.901303 0.000572 0.000620 0.001643 df Au 10.688340 12.130003 7.426500 0.000926 0.001216 -0.001418 df Au 17.223277 29.566173 18.832645 0.000324 -0.000710 0.001716 df Au 17.278428 29.464585 7.331107 0.000179 -0.000813 -0.001544 df Au 28.871097 14.967828 19.126481 -0.001030 0.000048 0.001291 df Au 29.006712 15.088670 7.571448 -0.000865 0.000376 -0.001270 df Au 20.631590 8.919342 6.777545 -0.002030 -0.000194 -0.001174 df S 21.261221 5.146056 8.897353 -0.004033 -0.000473 -0.000065 df Au 21.096078 4.987637 13.251500 0.000411 0.000145 -0.000009 df Au 20.418884 8.861166 19.731835 -0.001045 0.000478 0.000570 df S 20.986490 5.084168 17.610805 0.001552 0.000357 0.000344 df Au 26.371082 24.902094 7.038953 0.000355 -0.000980 -0.001914 df S 29.334972 27.348544 9.190469 -0.001553 0.003583 -0.000190 df Au 29.397827 27.465004 13.547282 -0.001689 -0.002860 0.000313 df Au 26.534377 24.991302 19.999321 -0.000193 0.000620 0.000316 df S 29.562638 27.368769 17.903830 0.000529 0.001324 0.000102 df Au 9.806434 22.433748 6.687969 0.000722 0.001777 -0.000420 df S 6.128846 23.735420 8.685042 0.000178 -0.000636 -0.000323 df Au 5.939110 23.914312 13.034240 0.000405 0.001400 0.000001 df Au 9.560490 22.546613 19.530840 -0.001575 -0.001962 0.001269 df S 6.032787 24.009755 17.391246 -0.001041 -0.004467 0.000132 df Au 19.007051 18.760190 13.180632 0.000262 -0.000911 -0.002322 df C 6.656301 16.794519 5.063471 -0.003491 0.000052 0.001388 df C 14.230887 6.795328 5.597093 0.000547 -0.003159 0.002200 df C 6.110992 16.724835 20.743442 -0.002923 0.000945 -0.002442 df C 14.043016 6.735336 20.782796 0.000310 -0.003546 -0.002711 df C 3.185547 24.949186 19.080899 0.000604 0.002200 0.000069 df C 3.328286 24.607304 6.887412 0.000016 0.000261 -0.000105 df C 14.260438 20.562249 1.901005 0.001165 0.002984 -0.000308 df C 14.308087 21.175829 24.326204 -0.002121 -0.006385 0.000906 df C 10.732283 29.187726 20.537538 -0.003350 0.002155 -0.003283 df C 23.425692 31.139085 20.679487 0.001954 0.002021 -0.002289 df C 23.526486 31.060592 5.609554 0.001703 0.002214 0.001917 df C 10.817825 29.081947 5.590606 -0.003113 0.001734 0.002721 df C 21.505530 23.571801 2.966129 0.000929 -0.003186 -0.001835 df C 31.442668 29.483061 7.504520 0.001196 -0.001223 -0.000060 df C 31.940423 29.222118 19.562191 0.000348 -0.000437 0.000034 df C 22.640278 21.693428 24.574622 -0.002056 0.002251 0.000220 df C 31.748524 20.720438 20.959256 0.002932 0.001942 -0.002519 df C 26.985570 8.994149 21.223458 0.001251 -0.003106 -0.001656 df C 27.228423 9.074101 5.491950 0.000909 -0.003105 0.001822 df C 31.538448 20.871730 5.466507 0.002761 0.001740 0.001820 df C 20.403290 13.809086 1.976930 -0.006019 -0.000471 -0.000964 df C 21.608596 2.228235 7.105782 0.002282 0.000012 0.000144 df C 21.470633 2.191468 19.408331 -0.000543 -0.000266 -0.000289 df C 19.811870 13.768904 24.554519 -0.000982 -0.000028 0.000021 df H 6.052850 15.309063 3.748613 0.000529 -0.000069 -0.000208 df H 8.160847 17.947997 4.222151 -0.000078 0.000727 0.000296 df H 5.051298 18.008009 5.562528 -0.000046 -0.000334 0.000002 df H 12.774150 5.414250 5.073144 0.000255 -0.000398 0.000622 df H 15.961875 5.822952 6.188678 0.000125 0.000608 -0.000131 df H 14.644304 8.053853 4.005290 -0.000566 -0.000173 -0.000410 df H 7.410563 16.829176 22.353021 -0.000201 -0.000711 0.000371 df H 4.433155 15.608876 21.238964 -0.000524 0.000284 -0.000457 df H 5.556070 18.636524 20.165450 0.000559 0.000073 0.000095 df H 15.802591 5.794146 20.222552 0.000404 0.000569 0.000203 df H 12.581052 5.329947 21.219801 0.000229 -0.000495 -0.000472 df H 14.389421 7.954370 22.420908 -0.000683 0.000125 0.000471 df H 3.583154 24.775658 21.105490 0.000003 -0.000060 -0.000019 df H 1.607180 23.707386 18.567512 0.000113 0.000005 -0.000104 df H 2.734385 26.918098 18.618891 -0.000049 -0.000029 0.000120 df H 1.760349 23.344922 7.383218 -0.000023 -0.000010 0.000036 df H 3.792964 24.389260 4.881040 -0.000003 0.000045 0.000107 df H 2.820178 26.577355 7.280606 -0.000048 -0.000197 0.000119 df H 12.933245 19.172607 1.123062 0.000053 0.000032 0.000223 df H 16.192737 19.832299 1.731308 0.000026 -0.000019 -0.000047 df H 14.100756 22.370321 0.900263 -0.000047 0.000008 -0.000085 df H 15.927543 22.467338 24.448972 0.000066 0.000077 -0.000110 df H 14.822279 19.287290 25.006057 -0.000300 -0.000045 0.000273 df H 12.731542 21.921297 25.443147 0.000291 0.000345 -0.000139 df H 11.535757 28.316352 22.237086 0.000178 0.000566 0.000352 df H 9.062270 28.123699 19.926450 0.000374 -0.000718 0.000220 df H 10.227673 31.165549 20.908508 -0.000521 -0.000204 -0.000397 df H 23.271399 33.158685 21.126736 0.000595 0.000060 -0.000596 df H 25.366784 30.673712 20.122579 -0.000205 -0.000645 0.000270 df H 22.872620 29.991974 22.312291 -0.000353 0.000667 0.000297 df H 23.393200 33.086208 5.182604 0.000555 0.000128 0.000607 df H 23.018055 29.946991 3.939089 -0.000426 0.000263 -0.000200 df H 25.452067 30.586680 6.209282 -0.000346 -0.000478 -0.000159 df H 9.129554 28.050128 6.206410 0.000366 -0.000644 -0.000192 df H 11.634071 28.159142 3.925487 0.000167 0.000494 -0.000356 df H 10.337340 31.054469 5.162504 -0.000502 -0.000060 0.000461 df H 21.767270 22.889794 1.024338 -0.000058 -0.000239 -0.000053 df H 21.749084 25.625672 3.040357 -0.000006 0.000380 -0.000280 df H 19.612462 23.099019 3.656441 0.000091 -0.000066 0.000130 df H 31.103418 29.208580 5.479811 -0.000021 -0.000058 0.000096 df H 33.404778 28.994332 7.961046 0.000147 -0.000042 -0.000004 df H 31.050611 31.450686 8.024763 0.000115 -0.000109 0.000179 df H 31.715379 31.231407 19.109355 0.000091 -0.000056 -0.000039 df H 33.831888 28.565953 19.028179 0.000005 -0.000057 0.000106 df H 31.639933 28.922283 21.589277 -0.000031 0.000014 -0.000009 df H 21.037559 20.379633 24.568084 0.000069 -0.000059 0.000004 df H 22.135149 23.408819 25.621262 -0.000196 -0.000038 0.000031 df H 24.292505 20.774247 25.425502 0.000071 0.000004 -0.000141 df H 31.685525 22.708816 20.378570 -0.000836 0.000109 0.000387 df H 33.695558 20.171215 21.421974 0.000352 0.000527 -0.000605 df H 30.507835 20.427926 22.591491 0.000289 -0.000515 0.000386 df H 26.786080 7.019478 20.625611 0.000506 0.000233 0.000011 df H 25.222467 9.636528 22.106078 -0.000405 -0.000258 -0.000287 df H 28.575190 9.192005 22.541280 -0.000134 0.000362 0.000132 df H 27.048288 7.101099 6.099862 0.000471 0.000289 0.000049 df H 28.837020 9.289573 4.199935 -0.000074 0.000406 -0.000181 df H 25.470024 9.679363 4.574085 -0.000264 -0.000271 0.000251 df H 31.442036 22.871678 6.002774 -0.000827 0.000073 -0.000173 df H 30.186859 20.485701 3.946767 0.000272 -0.000464 -0.000095 df H 33.463966 20.385412 4.865940 0.000230 0.000487 0.000326 df H 22.313441 13.301902 1.352444 -0.000252 -0.000318 0.000187 df H 20.173694 15.867872 1.887137 0.000054 0.000059 0.000026 df H 18.972398 12.883923 0.798712 0.000009 0.000343 -0.000135 df H 19.944806 1.918609 5.910041 0.000032 0.000316 -0.000045 df H 21.783959 0.678936 8.468677 -0.000218 -0.000005 -0.000009 df H 23.320870 2.335388 5.944661 -0.000047 -0.000142 0.000028 df H 23.194891 2.344073 20.547259 -0.000092 0.000102 0.000098 df H 21.666176 0.640982 18.049579 -0.000064 0.000019 0.000016 df H 19.829397 1.850364 20.625917 -0.000003 0.000054 0.000065 df H 21.339650 15.123739 24.915381 0.000006 0.000148 -0.000129 df H 20.123411 12.052658 25.671847 0.000108 0.000091 -0.000008 df H 17.972084 14.595669 25.033337 0.000049 -0.000094 -0.000041 df binding energy -20.4515609Ha -556.51552eV -12833.804kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.5957826Ha Electrostatic = -6.1382929Ha Exchange-correlation = 7.3373455Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3607533Ha ===================== Total DFT-D energy = -18978.6339709Ha Total Energy Binding E Time Iter Ef -18978.633971Ha -20.4515609Ha 8.8m 15 Df binding energy extrapolated to T=0K -20.4515609 Ha -556.51552 eV Evaluating last optimization step: Predicted energy change = -0.005469 Ha Actual energy change = -0.010707 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.515025 10.476981 9.398781 2 S 7.020918 11.039415 11.142896 3 Au 8.679459 10.528639 4.565043 4 S 7.238380 11.137947 2.783352 5 Au 9.550404 12.969539 6.956763 6 Au 11.805502 14.114594 8.376710 7 Au 7.056407 13.331487 5.532641 8 Au 7.667426 8.040753 6.984348 9 Au 5.531518 9.452654 8.352274 10 Au 8.619685 5.693364 5.587873 11 Au 12.357463 11.850278 7.007774 12 Au 14.416315 10.851307 8.468949 13 Au 11.809174 14.067885 5.539060 14 Au 14.453917 10.817414 5.645402 15 Au 7.222652 11.030662 6.944824 16 S 4.015512 8.047391 9.528901 17 S 16.329788 10.058389 4.394583 18 Au 12.891861 8.842926 7.045120 19 Au 11.199039 10.916329 9.404202 20 S 12.295786 11.895153 11.260013 21 Au 11.403761 10.888393 4.540852 22 S 12.645036 11.625433 2.611315 23 Au 12.729929 6.326144 8.458571 24 S 11.339218 16.105007 4.388135 25 S 11.322252 16.158827 9.494490 26 Au 10.521727 6.978253 7.026346 27 S 14.658164 5.723666 9.722645 28 Au 12.764921 6.340037 5.626484 29 S 14.742714 5.779164 4.416252 30 S 16.279639 9.958664 9.652305 31 Au 8.576895 5.686037 8.410866 32 S 6.847522 4.522754 9.550667 33 S 6.907724 4.520733 4.415249 34 S 6.891952 15.404774 4.369094 35 Au 10.242057 8.372814 9.457362 36 S 10.495531 6.830630 11.229471 37 Au 10.336090 8.376878 4.575053 38 S 10.524178 6.840849 2.785185 39 Au 7.039684 13.359008 8.330654 40 Au 5.581244 9.393826 5.529279 41 S 4.070523 8.091817 4.232925 42 S 6.862752 15.437765 9.471460 43 Au 5.557859 6.388942 10.002139 44 Au 5.656026 6.418921 3.929934 45 Au 9.114166 15.645745 9.965806 46 Au 9.143350 15.591987 3.879455 47 Au 15.277927 7.920633 10.121298 48 Au 15.349691 7.984580 4.006638 49 Au 10.917767 4.719912 3.586522 50 S 11.250954 2.723176 4.708276 51 Au 11.163563 2.639344 7.012392 52 Au 10.805208 4.689127 10.441637 53 S 11.105572 2.690426 9.319237 54 Au 13.954975 13.177620 3.724854 55 S 15.523399 14.472226 4.863387 56 Au 15.556660 14.533854 7.168913 57 Au 14.041388 13.224828 10.583185 58 S 15.643875 14.482929 9.474299 59 Au 5.189342 11.871428 3.539121 60 S 3.243246 12.560243 4.595926 61 Au 3.142842 12.654909 6.897423 62 Au 5.059193 11.931154 10.335275 63 S 3.192413 12.705415 9.203051 64 Au 10.058098 9.927465 6.974890 65 C 3.522363 8.887277 2.679473 66 C 7.530661 3.595933 2.961854 67 C 3.233798 8.850402 10.976957 68 C 7.431244 3.564186 10.997782 69 C 1.685719 13.202541 10.097177 70 C 1.761253 13.021625 3.644661 71 C 7.546299 10.881074 1.005969 72 C 7.571513 11.205766 12.872873 73 C 5.679279 15.445480 10.867997 74 C 12.396342 16.478094 10.943113 75 C 12.449680 16.436557 2.968448 76 C 5.724546 15.389504 2.958421 77 C 11.380236 12.473660 1.569608 78 C 16.638743 15.601764 3.971221 79 C 16.902144 15.463679 10.351865 80 C 11.980719 11.479668 13.004330 81 C 16.800596 10.964784 11.091161 82 C 14.280149 4.759498 11.230970 83 C 14.408661 4.801808 2.906215 84 C 16.689428 11.044844 2.892751 85 C 10.796956 7.307454 1.046146 86 C 11.434777 1.179131 3.760218 87 C 11.361770 1.159675 10.270446 88 C 10.483990 7.286190 12.993692 89 H 3.203030 8.101207 1.983681 90 H 4.318534 9.497671 2.234266 91 H 2.673032 9.529428 2.943563 92 H 6.759789 2.865098 2.684592 93 H 8.446661 3.081374 3.274907 94 H 7.749432 4.261915 2.119508 95 H 3.921501 8.905616 11.828709 96 H 2.345925 8.259861 11.239176 97 H 2.940146 9.862024 10.671097 98 H 8.362371 3.066130 10.701314 99 H 6.657606 2.820486 11.229035 100 H 7.614554 4.209271 11.864634 101 H 1.896123 13.110714 11.168545 102 H 0.850483 12.545408 9.825504 103 H 1.446974 14.244444 9.852693 104 H 0.931537 12.353600 3.907031 105 H 2.007150 12.906240 2.582935 106 H 1.492374 14.064131 3.852731 107 H 6.843979 10.145707 0.594299 108 H 8.568827 10.494801 0.916169 109 H 7.461799 11.837864 0.476399 110 H 8.428493 11.889203 12.937839 111 H 7.843612 10.206394 13.232636 112 H 6.737242 11.600251 13.463933 113 H 6.104460 14.984368 11.767359 114 H 4.795547 14.882420 10.544623 115 H 5.412251 16.492098 11.064306 116 H 12.314694 17.546820 11.179787 117 H 13.423524 16.231829 10.648410 118 H 12.103669 15.871069 11.807156 119 H 12.379148 17.508467 2.742516 120 H 12.180630 15.847265 2.084476 121 H 13.468654 16.185774 3.285811 122 H 4.831152 14.843489 3.284291 123 H 6.156485 14.901176 2.077279 124 H 5.470285 16.433317 2.731879 125 H 11.518743 12.112758 0.542056 126 H 11.509120 13.560522 1.608888 127 H 10.378468 12.223475 1.934905 128 H 16.459220 15.456515 2.899791 129 H 17.677048 15.343139 4.212804 130 H 16.431276 16.642986 4.246522 131 H 16.783056 16.526949 10.112235 132 H 17.903064 15.116451 10.069279 133 H 16.743132 15.305013 11.424553 134 H 11.132597 10.784437 13.000870 135 H 11.713417 12.387413 13.558188 136 H 12.855040 10.993258 13.454596 137 H 16.767258 12.016988 10.783875 138 H 17.830921 10.674147 11.336020 139 H 16.144051 10.809993 11.954902 140 H 14.174583 3.714548 10.914603 141 H 13.347155 5.099431 11.698033 142 H 15.121339 4.864199 11.928332 143 H 14.313338 3.757740 3.227908 144 H 15.259894 4.915830 2.222510 145 H 13.478156 5.122098 2.420502 146 H 16.638409 12.103171 3.176531 147 H 15.974198 10.840566 2.088539 148 H 17.708368 10.787495 2.574945 149 H 11.807764 7.039064 0.715682 150 H 10.675459 8.396916 0.998630 151 H 10.039760 6.817878 0.422660 152 H 10.554337 1.015284 3.127459 153 H 11.527574 0.359278 4.481431 154 H 12.340873 1.235834 3.145779 155 H 12.274208 1.240430 10.873141 156 H 11.465247 0.339193 9.551426 157 H 10.493265 0.979170 10.914765 158 H 11.292456 8.003138 13.184652 159 H 10.648850 6.377992 13.584956 160 H 9.510417 7.723696 13.247071 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.016663 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.099594 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -18978.6339709 -0.0107073 0.013647 0.368547 Step 18 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.107073E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.136469E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.368547E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.260939Ha -20.0785292Ha 1.45E-02 8.9m 1 Ef -18978.286782Ha -20.1043724Ha 1.13E-02 8.9m 2 Ef -18978.293814Ha -20.1114040Ha 2.43E-03 8.9m 3 Ef -18978.293310Ha -20.1108998Ha 1.27E-03 8.9m 4 Ef -18978.293063Ha -20.1106534Ha 4.70E-04 8.9m 5 Ef -18978.293049Ha -20.1106394Ha 2.27E-04 8.9m 6 Ef -18978.293050Ha -20.1106397Ha 1.01E-04 9.0m 7 Ef -18978.293050Ha -20.1106397Ha 5.50E-05 9.0m 8 Ef -18978.293049Ha -20.1106390Ha 2.47E-05 9.0m 9 Ef -18978.293050Ha -20.1106399Ha 1.37E-05 9.0m 10 Ef -18978.293051Ha -20.1106413Ha 8.84E-06 9.0m 11 Ef -18978.293053Ha -20.1106427Ha 5.11E-06 9.1m 12 Ef -18978.293054Ha -20.1106438Ha 2.47E-06 9.1m 13 Ef -18978.293054Ha -20.1106443Ha 1.26E-06 9.1m 14 Ef -18978.293055Ha -20.1106445Ha 6.69E-07 9.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15451Ha -4.204eV Energy of Lowest Unoccupied Molecular Orbital: -0.12194Ha -3.318eV 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 16.077000 19.788040 17.743936 0.002377 -0.003435 0.001841 df S 13.259924 20.837356 21.051291 0.005367 0.014866 -0.003623 df Au 16.402778 19.900889 8.618631 0.002595 -0.001022 0.000277 df S 13.686099 21.061223 5.244131 -0.003155 -0.006867 0.001407 df Au 18.045060 24.500215 13.131745 -0.000857 0.006682 0.000044 df Au 22.315194 26.680102 15.817245 0.004763 -0.001334 -0.000247 df Au 13.317397 25.191885 10.431021 -0.003665 -0.003390 0.000638 df Au 14.493479 15.185316 13.190230 -0.005194 -0.004404 -0.000445 df Au 10.434114 17.856869 15.767840 -0.001093 0.004960 -0.000004 df Au 16.289199 10.738768 10.550469 0.004176 -0.001545 0.000047 df Au 23.346042 22.384917 13.232729 0.001098 0.000458 -0.000709 df Au 27.252877 20.493832 15.995012 0.001494 0.004170 -0.001373 df Au 22.320341 26.588305 10.452495 0.006177 0.000318 -0.000349 df Au 27.326357 20.420984 10.663530 -0.000477 0.004046 0.001299 df Au 13.651779 20.835036 13.109289 -0.002043 0.000493 -0.000280 df S 7.555353 15.210453 17.994645 0.007329 -0.005584 0.001131 df S 30.893202 19.026206 8.285971 -0.004878 -0.003351 -0.001235 df Au 24.358940 16.705004 13.309378 0.005543 -0.001939 -0.000822 df Au 21.156700 20.633176 17.761041 -0.004807 -0.000845 0.001752 df S 23.199467 22.465132 21.297121 0.005453 -0.005533 -0.001442 df Au 21.558971 20.570083 8.574364 -0.006349 -0.002332 -0.002338 df S 23.775409 22.011435 4.866443 0.003349 0.002515 0.005415 df Au 24.064534 11.957717 15.990290 -0.002663 -0.002075 0.000445 df S 21.447008 30.457621 8.286701 -0.007332 -0.004027 -0.000613 df S 21.415941 30.557424 17.924029 -0.007920 -0.003525 0.000604 df Au 19.884406 13.183388 13.273674 -0.000770 -0.000429 0.001118 df S 27.673403 10.729398 18.401924 -0.001712 0.006388 0.000087 df Au 24.131377 11.969804 10.626316 -0.002145 -0.002654 -0.000353 df S 27.867070 10.904176 8.325308 -0.000823 0.005898 -0.000274 df S 30.809092 18.802150 18.191882 -0.004915 -0.005282 0.002755 df Au 16.211205 10.721534 15.890846 0.003460 -0.002976 0.000191 df S 12.945817 8.503938 18.047837 -0.002773 0.008635 0.001038 df S 13.061736 8.512618 8.321014 -0.002601 0.005898 -0.001008 df S 12.986176 29.114522 8.225984 0.008918 -0.002028 -0.000950 df Au 19.351087 15.813462 17.862249 -0.000103 0.002489 0.000370 df S 19.825183 12.905732 21.221896 0.001971 -0.000328 -0.000752 df Au 19.526148 15.815290 8.640141 -0.003642 0.003630 -0.000988 df S 19.876368 12.909084 5.255499 0.014489 0.001386 0.003137 df Au 13.286796 25.247329 15.729381 -0.003456 -0.001014 -0.001311 df Au 10.542890 17.727247 10.438220 -0.001055 0.002344 0.000500 df S 7.661087 15.297992 7.970555 0.005862 -0.001077 -0.000772 df S 12.929963 29.191636 17.870550 0.008249 -0.002666 0.001802 df Au 10.466386 12.035037 18.772316 0.000604 0.000469 0.001829 df Au 10.632825 12.087878 7.521803 0.000745 0.000800 -0.001342 df Au 17.208366 29.615116 18.685465 0.000170 -0.000400 0.002036 df Au 17.266878 29.505788 7.430104 0.000206 -0.000557 -0.001907 df Au 28.949091 14.895927 18.957095 -0.000558 -0.000500 0.000919 df Au 29.067768 15.075850 7.655964 -0.000534 0.000080 -0.001572 df Au 20.649741 8.916164 6.801054 -0.002083 -0.000100 -0.001502 df S 21.309710 5.142500 8.910719 -0.005537 -0.000652 0.000121 df Au 21.115853 4.971551 13.262095 0.000835 0.000094 0.000024 df Au 20.412400 8.857996 19.725263 -0.001203 0.000555 0.000519 df S 20.981696 5.072590 17.619266 0.001964 0.000353 0.000259 df Au 26.329709 24.850120 7.022700 0.000490 -0.001173 -0.002110 df S 29.315027 27.254286 9.198615 -0.002497 0.004491 0.000162 df Au 29.381530 27.393967 13.554872 -0.001166 -0.002986 0.000375 df Au 26.513701 24.954137 20.013485 -0.000772 0.000777 0.000456 df S 29.554748 27.310514 17.912077 0.000362 0.001494 -0.000089 df Au 9.811453 22.431310 6.689601 0.001162 0.002193 -0.000413 df S 6.127159 23.726978 8.681859 0.000108 -0.000493 -0.000139 df Au 5.946249 23.948342 13.028202 0.000534 0.001815 -0.000061 df Au 9.581213 22.567863 19.504540 -0.001534 -0.002049 0.001602 df S 6.063796 24.083103 17.382365 -0.001549 -0.005739 -0.000209 df Au 19.005271 18.753640 13.172771 0.000102 -0.000959 -0.002123 df C 6.819253 16.751437 4.948054 -0.002628 0.000306 0.001176 df C 14.240614 6.976918 5.450452 0.000290 -0.003064 0.001821 df C 6.279192 16.698554 20.847419 -0.002705 0.000733 -0.002434 df C 14.053840 6.903042 20.909997 0.000486 -0.002929 -0.001623 df C 3.214588 24.983504 19.090572 0.000889 0.002767 0.000248 df C 3.317816 24.559351 6.878833 -0.000014 0.000138 0.000093 df C 14.237710 20.507611 1.890699 0.001209 0.003292 -0.000344 df C 14.365596 21.286615 24.284670 -0.002702 -0.007401 0.001767 df C 10.883150 29.113264 20.659726 -0.003051 0.001501 -0.002015 df C 23.316993 31.024760 20.779005 0.002103 0.001962 -0.001769 df C 23.438514 30.953823 5.494757 0.001603 0.001292 0.001181 df C 10.964562 28.984081 5.419617 -0.002622 0.001165 0.001756 df C 21.319905 23.770141 3.116319 -0.000026 -0.002342 -0.001803 df C 31.380735 29.438467 7.524576 0.001473 -0.001669 0.000089 df C 31.928387 29.163952 19.576515 0.000366 -0.000536 0.000145 df C 22.628080 21.621754 24.583793 -0.002360 0.002735 0.000349 df C 31.642041 20.594050 21.033065 0.002132 0.002301 -0.001910 df C 26.901011 9.189039 21.400485 0.001527 -0.002326 -0.001186 df C 27.182633 9.253781 5.363679 0.000761 -0.002392 0.001431 df C 31.418577 20.805337 5.361168 0.002070 0.001807 0.001944 df C 20.538798 13.796926 1.996104 -0.006911 -0.000752 -0.001566 df C 21.596036 2.222993 7.111429 0.002945 0.000087 0.000095 df C 21.477101 2.190020 19.429776 -0.000730 -0.000330 -0.000303 df C 19.819565 13.756093 24.558989 -0.001056 -0.000116 -0.000009 df H 6.212709 15.250076 3.653118 0.000519 -0.000060 -0.000102 df H 8.405909 17.812271 4.139441 -0.000145 0.000580 0.000059 df H 5.243295 18.043295 5.334519 -0.000509 -0.000243 0.000258 df H 12.812893 5.598054 4.846501 0.000501 -0.000462 0.000516 df H 16.003902 6.009625 5.951289 0.000253 0.000469 -0.000122 df H 14.601286 8.353553 3.946424 -0.000868 0.000138 -0.000217 df H 7.678289 16.741806 22.373518 -0.000148 -0.000691 0.000389 df H 4.612150 15.606687 21.425331 -0.000428 0.000386 -0.000337 df H 5.732244 18.635302 20.347359 0.000569 0.000412 0.000110 df H 15.838045 5.962489 20.431237 0.000438 0.000578 0.000015 df H 12.617263 5.500308 21.428656 0.000453 -0.000238 -0.000549 df H 14.358367 8.235655 22.464276 -0.000884 -0.000264 0.000017 df H 3.622864 24.799925 21.112006 -0.000037 -0.000088 -0.000063 df H 1.641418 23.734502 18.578211 0.000078 0.000033 -0.000119 df H 2.748410 26.952343 18.643215 -0.000066 0.000019 0.000169 df H 1.759567 23.291641 7.391190 -0.000053 -0.000051 -0.000033 df H 3.781586 24.321639 4.874080 0.000018 0.000056 0.000024 df H 2.797223 26.530946 7.248966 -0.000106 -0.000112 0.000091 df H 12.898518 19.111964 1.143447 -0.000022 0.000086 0.000156 df H 16.165273 19.764430 1.721010 -0.000005 -0.000112 -0.000029 df H 14.080015 22.298907 0.860065 -0.000001 0.000072 -0.000116 df H 15.980183 22.589331 24.328501 0.000317 0.000143 -0.000248 df H 14.907472 19.425856 25.018107 -0.000388 -0.000116 0.000240 df H 12.806480 22.060585 25.406416 0.000307 0.000285 -0.000171 df H 11.823051 28.231235 22.281581 0.000384 0.000601 0.000155 df H 9.193715 28.026889 20.148782 0.000301 -0.000800 0.000145 df H 10.368185 31.074565 21.099836 -0.000547 -0.000030 -0.000580 df H 23.171413 33.028529 21.295970 0.000491 0.000024 -0.000652 df H 25.276298 30.546077 20.300881 -0.000064 -0.000667 0.000171 df H 22.661122 29.825709 22.334315 -0.000772 0.000438 0.000155 df H 23.319785 32.965213 5.000444 0.000423 0.000094 0.000646 df H 22.838624 29.795743 3.886846 -0.000374 0.000316 -0.000036 df H 25.381669 30.465332 6.023779 -0.000279 -0.000444 -0.000234 df H 9.258359 27.929263 5.940861 0.000192 -0.000679 -0.000127 df H 11.912423 28.046575 3.835326 0.000172 0.000856 -0.000123 df H 10.474011 30.936371 4.916468 -0.000577 -0.000101 0.000503 df H 21.467155 23.197921 1.127717 -0.000063 -0.000148 0.000265 df H 21.622011 25.807902 3.297362 0.000245 0.000518 0.000239 df H 19.451300 23.302705 3.873533 0.000230 0.000140 -0.000181 df H 31.035471 29.182918 5.498226 -0.000055 -0.000077 0.000046 df H 33.350851 28.969748 7.966472 0.000110 -0.000018 -0.000019 df H 30.966415 31.395121 8.068205 0.000190 -0.000089 0.000218 df H 31.706684 31.173379 19.122766 0.000081 -0.000058 -0.000010 df H 33.821041 28.505358 19.049623 0.000060 -0.000075 0.000146 df H 31.620919 28.865413 21.602571 -0.000009 0.000026 -0.000064 df H 21.025408 20.307685 24.563763 0.000065 -0.000161 -0.000060 df H 22.129831 23.319890 25.661374 -0.000179 -0.000087 0.000128 df H 24.283364 20.688996 25.412657 -0.000025 0.000058 -0.000135 df H 31.561762 22.604497 20.536846 -0.000770 -0.000042 0.000248 df H 33.579139 20.062338 21.554562 0.000219 0.000525 -0.000457 df H 30.342595 20.203041 22.595796 0.000758 -0.000694 -0.000075 df H 26.577387 7.185492 20.973514 0.000251 -0.000227 0.000071 df H 25.194325 10.005075 22.248459 -0.000625 -0.000410 -0.000402 df H 28.520649 9.401030 22.678847 -0.000139 0.000423 0.000112 df H 26.927952 7.253353 5.845744 0.000450 -0.000046 0.000028 df H 28.803252 9.488590 4.090262 -0.000030 0.000391 -0.000198 df H 25.452146 9.976904 4.479578 -0.000587 -0.000170 0.000153 df H 31.304434 22.820368 5.834402 -0.000696 0.000064 -0.000022 df H 30.019214 20.342978 3.907387 0.000194 -0.000519 -0.000537 df H 33.328774 20.335773 4.701637 0.000282 0.000402 0.000344 df H 22.471253 13.285609 1.445637 -0.000177 -0.000381 0.000327 df H 20.320896 15.857189 1.900752 0.000048 0.000156 0.000082 df H 19.152648 12.876237 0.761909 0.000091 0.000301 -0.000250 df H 19.917329 1.929879 5.932072 0.000101 0.000307 -0.000067 df H 21.768431 0.670503 8.471051 -0.000274 0.000021 -0.000021 df H 23.297752 2.312639 5.933313 -0.000036 -0.000210 0.000053 df H 23.199425 2.352752 20.570390 -0.000079 0.000106 0.000097 df H 21.681608 0.635775 18.076991 -0.000049 0.000093 0.000076 df H 19.834786 1.845864 20.645080 -0.000016 -0.000021 0.000069 df H 21.352806 15.104311 24.921832 0.000001 0.000146 -0.000087 df H 20.129413 12.034083 25.667856 0.000131 0.000158 -0.000042 df H 17.984402 14.587039 25.049050 0.000018 -0.000091 -0.000014 df binding energy -20.4711966Ha -557.04984eV -12846.126kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.0334452Ha Electrostatic = -5.7138567Ha Exchange-correlation = 7.3307351Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3605520Ha ===================== Total DFT-D energy = -18978.6536066Ha Total Energy Binding E Time Iter Ef -18978.653607Ha -20.4711966Ha 9.2m 16 Df binding energy extrapolated to T=0K -20.4711966 Ha -557.04984 eV Evaluating last optimization step: Predicted energy change = -0.016663 Ha Actual energy change = -0.019636 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.507582 10.471380 9.389687 2 S 7.016850 11.026654 11.139864 3 Au 8.679976 10.531097 4.560783 4 S 7.242372 11.145119 2.775075 5 Au 9.549034 12.964955 6.949020 6 Au 11.808692 14.118502 8.370126 7 Au 7.047263 13.330972 5.519859 8 Au 7.669619 8.035723 6.979969 9 Au 5.521495 9.449448 8.343982 10 Au 8.619873 5.682711 5.583068 11 Au 12.354193 11.845588 7.002459 12 Au 14.421601 10.844869 8.464196 13 Au 11.811416 14.069925 5.531222 14 Au 14.460485 10.806320 5.642897 15 Au 7.224210 11.025426 6.937137 16 S 3.998121 8.049025 9.522356 17 S 16.347978 10.068234 4.384747 18 Au 12.890196 8.839907 7.043019 19 Au 11.195643 10.918607 9.398738 20 S 12.276629 11.888036 11.269951 21 Au 11.408516 10.885219 4.537358 22 S 12.581405 11.647950 2.575211 23 Au 12.734403 6.327751 8.461697 24 S 11.349268 16.117479 4.385133 25 S 11.332828 16.170293 9.484987 26 Au 10.522374 6.976348 7.024126 27 S 14.644134 5.677753 9.737879 28 Au 12.769775 6.334147 5.623204 29 S 14.746619 5.770242 4.405563 30 S 16.303469 9.949669 9.626729 31 Au 8.578600 5.673592 8.409074 32 S 6.850631 4.500090 9.550504 33 S 6.911973 4.504684 4.403291 34 S 6.871988 15.406742 4.353003 35 Au 10.240154 8.368124 9.452295 36 S 10.491035 6.829419 11.230144 37 Au 10.332793 8.369091 4.572166 38 S 10.518121 6.831193 2.781090 39 Au 7.031070 13.360311 8.323630 40 Au 5.579057 9.380855 5.523668 41 S 4.054073 8.095349 4.217836 42 S 6.842242 15.447548 9.456688 43 Au 5.538573 6.368667 9.933882 44 Au 5.626649 6.396629 3.980367 45 Au 9.106275 15.671644 9.887922 46 Au 9.137238 15.613791 3.931842 47 Au 15.319199 7.882585 10.031663 48 Au 15.382001 7.977796 4.051362 49 Au 10.927372 4.718231 3.598963 50 S 11.276613 2.721294 4.715349 51 Au 11.174028 2.630832 7.017998 52 Au 10.801777 4.687450 10.438160 53 S 11.103035 2.684299 9.323714 54 Au 13.933082 13.150117 3.716253 55 S 15.512844 14.422347 4.867697 56 Au 15.548036 14.496263 7.172930 57 Au 14.030446 13.205161 10.590680 58 S 15.639699 14.452101 9.478663 59 Au 5.191997 11.870138 3.539985 60 S 3.242353 12.555776 4.594242 61 Au 3.146620 12.672917 6.894228 62 Au 5.070159 11.942399 10.321358 63 S 3.208823 12.744229 9.198351 64 Au 10.057156 9.923999 6.970730 65 C 3.608593 8.864479 2.618397 66 C 7.535809 3.692026 2.884255 67 C 3.322805 8.836494 11.031979 68 C 7.436972 3.652933 11.065094 69 C 1.701087 13.220701 10.102296 70 C 1.755713 12.996249 3.640122 71 C 7.534271 10.852161 1.000515 72 C 7.601946 11.264392 12.850894 73 C 5.759115 15.406076 10.932656 74 C 12.338821 16.417596 10.995776 75 C 12.403128 16.380058 2.907700 76 C 5.802196 15.337715 2.867938 77 C 11.282008 12.578617 1.649085 78 C 16.605970 15.578166 3.981834 79 C 16.895775 15.432899 10.359446 80 C 11.974264 11.441739 13.009183 81 C 16.744247 10.897902 11.130219 82 C 14.235402 4.862630 11.324649 83 C 14.384430 4.896890 2.838337 84 C 16.625995 11.009710 2.837008 85 C 10.868664 7.301019 1.056293 86 C 11.428130 1.176357 3.763206 87 C 11.365192 1.158908 10.281795 88 C 10.488062 7.279411 12.996057 89 H 3.287624 8.069993 1.933147 90 H 4.448215 9.425848 2.190498 91 H 2.774632 9.548100 2.822906 92 H 6.780291 2.962363 2.564658 93 H 8.468900 3.180156 3.149286 94 H 7.726668 4.420510 2.088358 95 H 4.063175 8.859382 11.839556 96 H 2.440645 8.258703 11.337797 97 H 3.033373 9.861377 10.767359 98 H 8.381132 3.155213 10.811745 99 H 6.676768 2.910638 11.339556 100 H 7.598121 4.358121 11.887583 101 H 1.917137 13.123555 11.171992 102 H 0.868601 12.559758 9.831166 103 H 1.454396 14.262565 9.865565 104 H 0.931123 12.325405 3.911250 105 H 2.001129 12.870457 2.579252 106 H 1.480227 14.039572 3.835988 107 H 6.825602 10.113616 0.605086 108 H 8.554294 10.458886 0.910719 109 H 7.450823 11.800073 0.455127 110 H 8.456349 11.953759 12.874088 111 H 7.888694 10.279720 13.239012 112 H 6.776897 11.673959 13.444496 113 H 6.256489 14.939326 11.790905 114 H 4.865104 14.831191 10.662276 115 H 5.486607 16.443951 11.165552 116 H 12.261784 17.477945 11.269342 117 H 13.375641 16.164288 10.742763 118 H 11.991749 15.783085 11.818810 119 H 12.340299 17.444439 2.646121 120 H 12.085679 15.767228 2.056830 121 H 13.431401 16.121559 3.187646 122 H 4.899312 14.779530 3.143769 123 H 6.303783 14.841608 2.029567 124 H 5.542608 16.370822 2.601683 125 H 11.359929 12.275811 0.596762 126 H 11.441876 13.656953 1.744889 127 H 10.293185 12.331261 2.049785 128 H 16.423264 15.442935 2.909536 129 H 17.648511 15.330130 4.215675 130 H 16.386721 16.613583 4.269510 131 H 16.778455 16.496242 10.119332 132 H 17.897324 15.084386 10.080626 133 H 16.733070 15.274919 11.431588 134 H 11.126167 10.746364 12.998583 135 H 11.710603 12.340354 13.579414 136 H 12.850203 10.948145 13.447799 137 H 16.701765 11.961785 10.867631 138 H 17.769315 10.616532 11.406183 139 H 16.056610 10.690989 11.957180 140 H 14.064147 3.802398 11.098705 141 H 13.332263 5.294458 11.773377 142 H 15.092478 4.974811 12.001129 143 H 14.249659 3.838309 3.093434 144 H 15.242024 5.021146 2.164473 145 H 13.468696 5.279550 2.370490 146 H 16.565593 12.076019 3.087433 147 H 15.885484 10.765040 2.067700 148 H 17.636828 10.761228 2.487999 149 H 11.891275 7.030442 0.764998 150 H 10.753355 8.391263 1.005835 151 H 10.135145 6.813811 0.403185 152 H 10.539797 1.021248 3.139117 153 H 11.519358 0.354815 4.482687 154 H 12.328639 1.223796 3.139774 155 H 12.276607 1.245023 10.885382 156 H 11.473413 0.336437 9.565932 157 H 10.496117 0.976789 10.924906 158 H 11.299418 7.992857 13.188065 159 H 10.652027 6.368163 13.582844 160 H 9.516936 7.719129 13.255386 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.015318 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.510226 Norm of Displacement of Cartesian Coordinates: 1.819833 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -18978.6536066 -0.0196357 0.011840 0.329397 Step 19 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.196357E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.118398E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.329397E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.284790Ha -20.1023798Ha 1.44E-02 9.4m 1 Ef -18978.303217Ha -20.1208074Ha 1.12E-02 9.4m 2 Ef -18978.310307Ha -20.1278973Ha 2.39E-03 9.4m 3 Ef -18978.309808Ha -20.1273976Ha 1.24E-03 9.4m 4 Ef -18978.309579Ha -20.1271689Ha 4.69E-04 9.5m 5 Ef -18978.309567Ha -20.1271566Ha 2.24E-04 9.5m 6 Ef -18978.309569Ha -20.1271592Ha 9.71E-05 9.5m 7 Ef -18978.309571Ha -20.1271611Ha 5.14E-05 9.5m 8 Ef -18978.309571Ha -20.1271608Ha 2.30E-05 9.5m 9 Ef -18978.309572Ha -20.1271618Ha 1.32E-05 9.5m 10 Ef -18978.309573Ha -20.1271631Ha 8.67E-06 9.6m 11 Ef -18978.309575Ha -20.1271646Ha 4.98E-06 9.6m 12 Ef -18978.309576Ha -20.1271658Ha 2.24E-06 9.6m 13 Ef -18978.309576Ha -20.1271662Ha 1.14E-06 9.6m 14 Ef -18978.309576Ha -20.1271665Ha 5.61E-07 9.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15491Ha -4.215eV Energy of Lowest Unoccupied Molecular Orbital: -0.12193Ha -3.318eV 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 16.060368 19.778007 17.729270 0.001841 -0.003571 0.001708 df S 13.247385 20.814617 21.045722 0.005760 0.016524 -0.004558 df Au 16.400634 19.906800 8.612338 0.002267 -0.000356 0.000441 df S 13.689288 21.076406 5.231755 -0.003576 -0.007919 0.001175 df Au 18.040696 24.492952 13.120989 -0.000612 0.006483 0.000159 df Au 22.318039 26.686196 15.809346 0.005046 -0.001061 0.000177 df Au 13.300613 25.196706 10.413328 -0.004224 -0.003268 -0.000139 df Au 14.493665 15.179067 13.183093 -0.005037 -0.004213 -0.000530 df Au 10.414322 17.853994 15.755805 -0.001531 0.005010 0.000361 df Au 16.284304 10.722479 10.542054 0.004166 -0.001912 -0.000489 df Au 23.336764 22.376099 13.225928 0.000093 -0.000068 -0.000734 df Au 27.257215 20.479518 15.989394 0.001651 0.004383 -0.001278 df Au 22.321004 26.593934 10.443893 0.006476 0.000132 -0.000957 df Au 27.333637 20.399726 10.660481 0.000066 0.004245 0.001611 df Au 13.652407 20.828600 13.097744 -0.000874 -0.000244 -0.000245 df S 7.522661 15.216078 17.985549 0.006292 -0.005742 0.000462 df S 30.919528 19.040859 8.268463 -0.004182 -0.003578 -0.001056 df Au 24.351662 16.699171 13.307112 0.005487 -0.001787 -0.000768 df Au 21.147551 20.637590 17.751995 -0.004219 0.000024 0.001602 df S 23.164981 22.454950 21.312080 0.006268 -0.006504 -0.001345 df Au 21.564976 20.563755 8.568877 -0.005753 -0.001459 -0.002187 df S 23.663791 22.047792 4.809162 0.003183 0.001211 0.004325 df Au 24.069483 11.960446 15.994681 -0.002500 -0.002112 0.000570 df S 21.462494 30.487125 8.294908 -0.006989 -0.003255 -0.000320 df S 21.432532 30.576089 17.911738 -0.007625 -0.002842 0.000577 df Au 19.881064 13.181349 13.269926 -0.000920 0.000515 0.001308 df S 27.654482 10.658705 18.418683 -0.002166 0.004685 0.000232 df Au 24.137055 11.959061 10.623064 -0.002077 -0.003002 -0.000689 df S 27.876372 10.886315 8.316989 -0.000488 0.005469 -0.000093 df S 30.845307 18.782233 18.147441 -0.003615 -0.004462 0.002469 df Au 16.208009 10.701860 15.886938 0.003701 -0.003296 0.000527 df S 12.942026 8.465192 18.041587 -0.003100 0.007894 0.000657 df S 13.063795 8.489108 8.298401 -0.002951 0.005331 -0.000498 df S 12.951060 29.127269 8.208397 0.008113 -0.001284 -0.000805 df Au 19.344146 15.805432 17.854435 -0.000220 0.001766 0.000095 df S 19.813923 12.901233 21.221930 0.002215 -0.000105 -0.000424 df Au 19.515137 15.801786 8.636429 -0.003907 0.002950 -0.000903 df S 19.858488 12.891526 5.250323 0.016069 0.001502 0.003588 df Au 13.271480 25.252578 15.718989 -0.004060 -0.000897 -0.000718 df Au 10.537353 17.708021 10.428432 -0.001272 0.002317 0.000548 df S 7.633539 15.304610 7.943347 0.005216 -0.001092 -0.000624 df S 12.894319 29.214118 17.843161 0.007598 -0.001949 0.001516 df Au 10.423363 11.997297 18.650153 0.000623 0.000326 0.001869 df Au 10.580256 12.051892 7.603689 0.000473 0.000359 -0.001229 df Au 17.193071 29.664727 18.551892 -0.000040 -0.000143 0.001624 df Au 17.253814 29.556506 7.533670 0.000229 -0.000458 -0.001768 df Au 29.016809 14.830689 18.808866 -0.000186 -0.000503 0.000669 df Au 29.125353 15.059675 7.738598 -0.000265 -0.000067 -0.001766 df Au 20.665501 8.913764 6.825185 -0.002094 -0.000142 -0.001811 df S 21.361123 5.140224 8.922649 -0.007087 -0.000838 0.000340 df Au 21.137798 4.956155 13.270945 0.001243 0.000026 0.000062 df Au 20.405229 8.852640 19.718109 -0.001430 0.000581 0.000406 df S 20.978092 5.060290 17.625814 0.002461 0.000388 0.000170 df Au 26.290666 24.801304 7.006122 0.000978 -0.001417 -0.002093 df S 29.299616 27.162717 9.202452 -0.003474 0.005424 0.000443 df Au 29.367620 27.327371 13.558225 -0.000641 -0.003101 0.000405 df Au 26.495045 24.919903 20.022998 -0.001304 0.000996 0.000590 df S 29.548835 27.254984 17.916392 0.000182 0.001710 -0.000233 df Au 9.810350 22.429506 6.691266 0.001447 0.002526 -0.000409 df S 6.119885 23.716830 8.680479 0.000040 -0.000265 0.000027 df Au 5.949919 23.982646 13.023695 0.000667 0.002260 -0.000099 df Au 9.597652 22.590773 19.478553 -0.001477 -0.001956 0.001970 df S 6.091792 24.159346 17.374508 -0.002090 -0.006948 -0.000586 df Au 19.000482 18.748496 13.166838 -0.000030 -0.000991 -0.001911 df C 6.975147 16.702745 4.848609 -0.002559 0.000233 0.000956 df C 14.248123 7.146475 5.333402 0.000272 -0.002475 0.001493 df C 6.431597 16.661339 20.937455 -0.002058 0.001091 -0.001845 df C 14.042015 7.055306 21.007008 0.000437 -0.002901 -0.001135 df C 3.239139 25.018524 19.098590 0.001179 0.003305 0.000372 df C 3.301848 24.512634 6.874457 -0.000054 -0.000045 0.000240 df C 14.216430 20.454332 1.886277 0.001318 0.003571 -0.000287 df C 14.422997 21.403341 24.233155 -0.002568 -0.007890 0.002495 df C 11.014943 29.058879 20.746008 -0.002921 0.000774 -0.002123 df C 23.215947 30.923177 20.859780 0.002205 0.001319 -0.001469 df C 23.353604 30.885988 5.416619 0.001550 0.001057 0.000691 df C 11.099071 28.907620 5.291686 -0.002607 0.000953 0.001971 df C 21.162877 23.916480 3.240693 -0.000252 -0.001358 -0.000969 df C 31.320797 29.398235 7.541475 0.001827 -0.002142 0.000180 df C 31.916663 29.109358 19.588175 0.000434 -0.000658 0.000192 df C 22.618719 21.553548 24.587989 -0.002740 0.003178 0.000445 df C 31.547111 20.463715 21.090250 0.001674 0.002181 -0.001394 df C 26.853929 9.372122 21.528608 0.001478 -0.002286 -0.000782 df C 27.162105 9.408355 5.270770 0.000824 -0.001483 0.001061 df C 31.306420 20.732247 5.269489 0.001472 0.001652 0.001081 df C 20.662606 13.795608 2.026258 -0.007523 -0.000922 -0.002050 df C 21.580945 2.219986 7.115682 0.003600 0.000277 0.000060 df C 21.488501 2.188412 19.448897 -0.000978 -0.000338 -0.000257 df C 19.823818 13.741222 24.562110 -0.001139 -0.000140 -0.000048 df H 6.366299 15.187925 3.570530 0.000482 -0.000061 -0.000047 df H 8.635309 17.675531 4.081033 -0.000035 0.000746 0.000013 df H 5.435304 18.064457 5.124713 -0.000290 -0.000151 0.000009 df H 12.844348 5.776292 4.656540 0.000664 -0.000485 0.000164 df H 16.035608 6.187868 5.762662 0.000289 0.000406 0.000163 df H 14.570573 8.615353 3.910603 -0.000904 0.000063 -0.000388 df H 7.913651 16.644176 22.382892 -0.000476 -0.001003 0.000297 df H 4.778560 15.586202 21.583108 -0.000402 0.000426 -0.000347 df H 5.896169 18.619346 20.513181 0.000610 0.000379 0.000084 df H 15.847743 6.118995 20.606324 0.000433 0.000555 -0.000253 df H 12.624943 5.660108 21.595461 0.000668 -0.000216 -0.000574 df H 14.306573 8.483764 22.481780 -0.000880 -0.000077 0.000369 df H 3.656980 24.825992 21.117243 -0.000061 -0.000124 -0.000065 df H 1.672625 23.761007 18.586354 0.000052 0.000063 -0.000134 df H 2.757203 26.986637 18.664739 -0.000068 0.000060 0.000197 df H 1.752712 23.241156 7.404251 -0.000080 -0.000081 -0.000091 df H 3.763134 24.256399 4.871204 0.000020 0.000065 -0.000023 df H 2.771297 26.485607 7.223895 -0.000113 -0.000045 0.000070 df H 12.868332 19.050852 1.168983 -0.000129 0.000127 0.000069 df H 16.140414 19.700673 1.719925 -0.000053 -0.000185 -0.000030 df H 14.059609 22.227446 0.825013 0.000072 0.000122 -0.000136 df H 16.030554 22.713901 24.194013 0.000186 -0.000093 -0.000310 df H 14.994695 19.574481 25.022489 -0.000348 -0.000111 0.000311 df H 12.883280 22.209485 25.359125 0.000253 0.000244 -0.000195 df H 12.060333 28.169555 22.297532 0.000313 0.000683 0.000591 df H 9.314859 27.953773 20.317547 0.000557 -0.000587 0.000246 df H 10.495001 31.004385 21.247183 -0.000613 -0.000038 -0.000603 df H 23.076872 32.911223 21.437357 0.000420 0.000075 -0.000484 df H 25.186911 30.430401 20.448105 -0.000121 -0.000642 -0.000086 df H 22.479135 29.685283 22.346063 -0.000647 0.000730 0.000223 df H 23.244452 32.885282 4.872151 0.000347 0.000099 0.000413 df H 22.676751 29.699475 3.861153 -0.000653 -0.000108 0.000047 df H 25.309330 30.381362 5.882389 -0.000113 -0.000423 -0.000182 df H 9.384070 27.830482 5.731865 0.000427 -0.000491 -0.000238 df H 12.155966 27.958607 3.785079 0.000343 0.000558 -0.000348 df H 10.603462 30.840164 4.721131 -0.000699 -0.000115 0.000333 df H 21.217853 23.429956 1.224112 0.000047 0.000014 0.000130 df H 21.508258 25.937360 3.494657 0.000199 0.000512 0.000156 df H 19.318632 23.446460 4.055370 0.000147 0.000276 -0.000104 df H 30.969466 29.162449 5.513762 -0.000086 -0.000055 0.000037 df H 33.298963 28.951111 7.968871 0.000094 -0.000040 -0.000039 df H 30.882032 31.342474 8.109732 0.000208 -0.000046 0.000267 df H 31.697679 31.118884 19.133665 0.000071 -0.000066 0.000013 df H 33.810845 28.449149 19.069085 0.000082 -0.000084 0.000180 df H 31.601189 28.811617 21.613174 -0.000011 0.000024 -0.000035 df H 21.015425 20.240218 24.556069 0.000077 -0.000228 -0.000095 df H 22.128180 23.234773 25.695129 -0.000143 -0.000168 0.000137 df H 24.277356 20.607329 25.393942 -0.000074 0.000104 -0.000093 df H 31.450500 22.491673 20.673684 -0.000734 -0.000077 -0.000100 df H 33.473414 19.941699 21.660178 0.000258 0.000506 -0.000347 df H 30.199645 19.987978 22.587706 0.000706 -0.000738 0.000025 df H 26.423058 7.362583 21.250299 0.000414 -0.000217 -0.000159 df H 25.208249 10.334472 22.341388 -0.000585 -0.000128 -0.000158 df H 28.503928 9.589573 22.766481 -0.000176 0.000494 0.000095 df H 26.840957 7.394113 5.644866 0.000255 -0.000189 -0.000038 df H 28.798034 9.656611 4.019997 -0.000050 0.000373 -0.000204 df H 25.463171 10.229566 4.414135 -0.000710 -0.000311 0.000249 df H 31.171090 22.759741 5.679810 -0.000598 0.000072 0.000154 df H 29.867300 20.196935 3.882278 0.000399 -0.000352 -0.000322 df H 33.200722 20.276632 4.557101 0.000165 0.000408 0.000456 df H 22.614147 13.285100 1.544171 0.000127 -0.000326 0.000343 df H 20.453214 15.856946 1.931542 0.000100 0.000161 0.000131 df H 19.321793 12.880970 0.738333 -0.000180 0.000214 -0.000136 df H 19.885326 1.945822 5.955475 0.000157 0.000236 -0.000132 df H 21.751032 0.663633 8.471328 -0.000327 0.000022 -0.000003 df H 23.270127 2.291660 5.918255 -0.000001 -0.000275 0.000087 df H 23.208964 2.363252 20.590663 -0.000081 0.000097 0.000095 df H 21.703227 0.630382 18.102046 -0.000008 0.000102 0.000082 df H 19.845793 1.840183 20.662431 -0.000022 -0.000083 0.000064 df H 21.361936 15.083509 24.926343 -0.000013 0.000137 -0.000079 df H 20.132412 12.013600 25.662830 0.000150 0.000164 -0.000029 df H 17.992929 14.575709 25.062749 -0.000015 -0.000081 0.000008 df binding energy -20.4874951Ha -557.49334eV -12856.354kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.4047944Ha Electrostatic = -5.3517877Ha Exchange-correlation = 7.3234933Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3603286Ha ===================== Total DFT-D energy = -18978.6699051Ha Total Energy Binding E Time Iter Ef -18978.669905Ha -20.4874951Ha 9.7m 16 Df binding energy extrapolated to T=0K -20.4874951 Ha -557.49334 eV Evaluating last optimization step: Predicted energy change = -0.015318 Ha Actual energy change = -0.016298 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.498781 10.466070 9.381926 2 S 7.010214 11.014621 11.136916 3 Au 8.678842 10.534225 4.557453 4 S 7.244059 11.153154 2.768525 5 Au 9.546725 12.961112 6.943328 6 Au 11.810198 14.121727 8.365946 7 Au 7.038381 13.333523 5.510496 8 Au 7.669717 8.032416 6.976192 9 Au 5.511022 9.447927 8.337613 10 Au 8.617283 5.674092 5.578615 11 Au 12.349284 11.840921 6.998859 12 Au 14.423897 10.837294 8.461223 13 Au 11.811767 14.072904 5.526670 14 Au 14.464338 10.795070 5.641284 15 Au 7.224543 11.022020 6.931028 16 S 3.980821 8.052002 9.517543 17 S 16.361910 10.075989 4.375482 18 Au 12.886345 8.836821 7.041820 19 Au 11.190802 10.920942 9.393951 20 S 12.258380 11.882648 11.277867 21 Au 11.411694 10.881870 4.534454 22 S 12.522339 11.667189 2.544899 23 Au 12.737022 6.329195 8.464021 24 S 11.357463 16.133092 4.389476 25 S 11.341608 16.180169 9.478483 26 Au 10.520606 6.975270 7.022143 27 S 14.634122 5.640344 9.746747 28 Au 12.772779 6.328462 5.621483 29 S 14.751541 5.760790 4.401161 30 S 16.322633 9.939130 9.603212 31 Au 8.576909 5.663180 8.407005 32 S 6.848625 4.479586 9.547196 33 S 6.913062 4.492243 4.391325 34 S 6.853406 15.413487 4.343696 35 Au 10.236481 8.363874 9.448160 36 S 10.485077 6.827039 11.230162 37 Au 10.326966 8.361945 4.570201 38 S 10.508659 6.821902 2.778351 39 Au 7.022965 13.363089 8.318131 40 Au 5.576127 9.370681 5.518488 41 S 4.039495 8.098851 4.203438 42 S 6.823380 15.459445 9.442194 43 Au 5.515806 6.348696 9.869236 44 Au 5.598831 6.377586 4.023699 45 Au 9.098181 15.697897 9.817239 46 Au 9.130325 15.640629 3.986647 47 Au 15.355034 7.848063 9.953223 48 Au 15.412473 7.969237 4.095090 49 Au 10.935712 4.716961 3.611732 50 S 11.303819 2.720089 4.721662 51 Au 11.185641 2.622684 7.022682 52 Au 10.797982 4.684616 10.434374 53 S 11.101128 2.677790 9.327179 54 Au 13.912421 13.124285 3.707480 55 S 15.504689 14.373891 4.869728 56 Au 15.540675 14.461022 7.174704 57 Au 14.020574 13.187045 10.595714 58 S 15.636570 14.422716 9.480946 59 Au 5.191414 11.869183 3.540866 60 S 3.238504 12.550406 4.593512 61 Au 3.148562 12.691070 6.891843 62 Au 5.078858 11.954522 10.307607 63 S 3.223638 12.784575 9.194194 64 Au 10.054622 9.921277 6.967591 65 C 3.691089 8.838712 2.565773 66 C 7.539782 3.781752 2.822315 67 C 3.403454 8.816801 11.079624 68 C 7.430715 3.733507 11.116430 69 C 1.714078 13.239233 10.106538 70 C 1.747263 12.971527 3.637806 71 C 7.523011 10.823967 0.998175 72 C 7.632321 11.326160 12.823633 73 C 5.828857 15.377297 10.978315 74 C 12.285350 16.363840 11.038520 75 C 12.358195 16.344161 2.866352 76 C 5.873375 15.297254 2.800239 77 C 11.198912 12.656056 1.714901 78 C 16.574252 15.556876 3.990777 79 C 16.889571 15.404009 10.365616 80 C 11.969311 11.405646 13.011404 81 C 16.694012 10.828932 11.160480 82 C 14.210487 4.959514 11.392449 83 C 14.373567 4.978687 2.789172 84 C 16.566644 10.971033 2.788494 85 C 10.934180 7.300321 1.072249 86 C 11.420144 1.174766 3.765457 87 C 11.371225 1.158058 10.291913 88 C 10.490313 7.271542 12.997709 89 H 3.368900 8.037104 1.889443 90 H 4.569609 9.353488 2.159590 91 H 2.876239 9.559299 2.711882 92 H 6.796936 3.056682 2.464135 93 H 8.485678 3.274479 3.049469 94 H 7.710415 4.559049 2.069402 95 H 4.187724 8.807719 11.844516 96 H 2.528705 8.247863 11.421289 97 H 3.120118 9.852933 10.855108 98 H 8.386265 3.238033 10.904397 99 H 6.680832 2.995200 11.427826 100 H 7.570712 4.489414 11.896845 101 H 1.935190 13.137349 11.174764 102 H 0.885115 12.573784 9.835475 103 H 1.459049 14.280713 9.876954 104 H 0.927495 12.298690 3.918161 105 H 1.991365 12.835933 2.577730 106 H 1.466507 14.015580 3.822721 107 H 6.809628 10.081277 0.618599 108 H 8.541139 10.425147 0.910145 109 H 7.440025 11.762258 0.436578 110 H 8.483004 12.019679 12.802920 111 H 7.934851 10.358369 13.241331 112 H 6.817538 11.752753 13.419471 113 H 6.382053 14.906686 11.799346 114 H 4.929211 14.792500 10.751583 115 H 5.553715 16.406814 11.243525 116 H 12.211755 17.415869 11.344161 117 H 13.328339 16.103075 10.820671 118 H 11.895446 15.708775 11.825027 119 H 12.300434 17.402142 2.578231 120 H 12.000020 15.716285 2.043234 121 H 13.393121 16.077125 3.112826 122 H 4.965836 14.727257 3.033172 123 H 6.432660 14.795058 2.002977 124 H 5.611111 16.319912 2.498315 125 H 11.228004 12.398599 0.647772 126 H 11.381680 13.725460 1.849293 127 H 10.222980 12.407332 2.146009 128 H 16.388336 15.432104 2.917757 129 H 17.621052 15.320268 4.216945 130 H 16.342068 16.585723 4.291485 131 H 16.773689 16.467404 10.125099 132 H 17.891929 15.054641 10.090925 133 H 16.722629 15.246451 11.437199 134 H 11.120884 10.710662 12.994512 135 H 11.709729 12.295312 13.597277 136 H 12.847023 10.904929 13.437896 137 H 16.642888 11.902081 10.940042 138 H 17.713368 10.552693 11.462073 139 H 15.980964 10.577182 11.952899 140 H 13.982480 3.896111 11.245174 141 H 13.339631 5.468767 11.822553 142 H 15.083629 5.074583 12.047503 143 H 14.203623 3.912796 2.987134 144 H 15.239263 5.110058 2.127291 145 H 13.474530 5.413253 2.335860 146 H 16.495030 12.043936 3.005626 147 H 15.805094 10.687758 2.054413 148 H 17.569066 10.729931 2.411514 149 H 11.966891 7.030172 0.817140 150 H 10.823375 8.391134 1.022128 151 H 10.224653 6.816316 0.390709 152 H 10.522861 1.029685 3.151502 153 H 11.510150 0.351179 4.482834 154 H 12.314021 1.212694 3.131806 155 H 12.281655 1.250579 10.896110 156 H 11.484853 0.333584 9.579190 157 H 10.501942 0.973783 10.934088 158 H 11.304250 7.981849 13.190452 159 H 10.653614 6.357323 13.580185 160 H 9.521448 7.713133 13.262636 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.014253 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2040 primitive internals Geometry optimization: predicted energy change is -0.003999 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.256640 Norm of Displacement of Cartesian Coordinates: 0.820152 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -18978.6699051 -0.0162985 0.009459 0.115923 Step 20 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.162985E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.945904E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.115923E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.312512Ha -20.1301023Ha 1.41E-02 9.8m 1 Ef -18978.311107Ha -20.1286972Ha 1.10E-02 9.9m 2 Ef -18978.318188Ha -20.1357784Ha 2.26E-03 9.9m 3 Ef -18978.317673Ha -20.1352625Ha 1.15E-03 9.9m 4 Ef -18978.317526Ha -20.1351159Ha 5.90E-04 9.9m 5 Ef -18978.317504Ha -20.1350938Ha 3.11E-04 9.9m 6 Ef -18978.317513Ha -20.1351034Ha 8.53E-05 10.0m 7 Ef -18978.317523Ha -20.1351133Ha 4.15E-05 10.0m 8 Ef -18978.317525Ha -20.1351153Ha 1.84E-05 10.0m 9 Ef -18978.317527Ha -20.1351166Ha 1.09E-05 10.0m 10 Ef -18978.317528Ha -20.1351182Ha 5.94E-06 10.0m 11 Ef -18978.317529Ha -20.1351195Ha 2.77E-06 10.0m 12 Ef -18978.317530Ha -20.1351202Ha 1.23E-06 10.1m 13 Ef -18978.317530Ha -20.1351203Ha 7.08E-07 10.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15506Ha -4.219eV Energy of Lowest Unoccupied Molecular Orbital: -0.12188Ha -3.316eV 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 16.049472 19.769887 17.722495 0.001785 -0.003704 0.001712 df S 13.235668 20.795995 21.041868 0.006086 0.017393 -0.005101 df Au 16.399894 19.913901 8.608925 0.002278 -0.000151 0.000454 df S 13.690414 21.090013 5.228221 -0.003898 -0.008661 0.001187 df Au 18.035189 24.491109 13.118623 -0.000563 0.006453 0.000201 df Au 22.314586 26.690607 15.807538 0.005121 -0.000954 0.000131 df Au 13.291130 25.201030 10.412337 -0.004372 -0.003221 -0.000192 df Au 14.493620 15.177225 13.177620 -0.004972 -0.004159 -0.000541 df Au 10.406268 17.851817 15.748589 -0.001678 0.005006 0.000426 df Au 16.284165 10.716975 10.537285 0.004116 -0.002015 -0.000557 df Au 23.329210 22.376758 13.224486 -0.000308 -0.000204 -0.000608 df Au 27.252646 20.478680 15.990091 0.001815 0.004384 -0.001082 df Au 22.315315 26.603065 10.448495 0.006102 0.000070 -0.000653 df Au 27.332344 20.396528 10.660300 0.000279 0.004474 0.001683 df Au 13.650386 20.826159 13.092838 -0.000474 -0.000454 -0.000141 df S 7.514049 15.217826 17.983471 0.006032 -0.005772 0.000366 df S 30.921037 19.025913 8.271019 -0.003827 -0.003476 -0.000908 df Au 24.346429 16.701938 13.305896 0.005486 -0.001745 -0.000724 df Au 21.137922 20.641569 17.747489 -0.004080 0.000353 0.001495 df S 23.145408 22.457763 21.314015 0.006801 -0.007189 -0.001381 df Au 21.567755 20.561884 8.566873 -0.005359 -0.001257 -0.002090 df S 23.611622 22.057726 4.781053 0.002561 0.001056 0.003979 df Au 24.071345 11.965289 15.991155 -0.002531 -0.002111 0.000521 df S 21.462395 30.514793 8.324817 -0.006747 -0.002802 -0.000346 df S 21.433944 30.582174 17.910525 -0.007542 -0.002691 0.000309 df Au 19.879745 13.182880 13.265359 -0.001016 0.000760 0.001370 df S 27.650994 10.648232 18.419362 -0.001910 0.004513 0.000059 df Au 24.143060 11.964017 10.622341 -0.001851 -0.002917 -0.000529 df S 27.873624 10.848281 8.320055 -0.000884 0.004953 -0.000144 df S 30.847980 18.781330 18.137330 -0.003427 -0.004486 0.001952 df Au 16.208290 10.695257 15.880037 0.003757 -0.003378 0.000505 df S 12.943242 8.449523 18.031051 -0.003328 0.007671 0.000510 df S 13.068848 8.480497 8.287555 -0.003192 0.005110 -0.000409 df S 12.932822 29.138145 8.216432 0.007791 -0.001030 -0.000681 df Au 19.341073 15.803232 17.849900 -0.000330 0.001606 0.000022 df S 19.811147 12.897876 21.217370 0.002451 -0.000045 -0.000350 df Au 19.506758 15.800048 8.633681 -0.004063 0.002902 -0.000878 df S 19.844374 12.886342 5.249010 0.016924 0.001510 0.004206 df Au 13.262904 25.252089 15.715223 -0.004311 -0.000874 -0.000712 df Au 10.534140 17.700593 10.424206 -0.001406 0.002274 0.000655 df S 7.625329 15.302993 7.934336 0.004995 -0.001022 -0.000530 df S 12.876795 29.219296 17.832203 0.007254 -0.001803 0.001426 df Au 10.408121 11.980004 18.591352 0.000560 0.000267 0.001791 df Au 10.562335 12.036203 7.635916 0.000366 0.000264 -0.001317 df Au 17.182788 29.682119 18.497228 -0.000016 -0.000040 0.001494 df Au 17.243544 29.591994 7.598301 0.000219 -0.000395 -0.001519 df Au 29.029509 14.819960 18.769558 -0.000126 -0.000334 0.000970 df Au 29.150342 15.024139 7.795931 -0.000183 -0.000136 -0.001620 df Au 20.674584 8.917292 6.837828 -0.001942 -0.000260 -0.002047 df S 21.395399 5.144331 8.926772 -0.008391 -0.000950 0.000496 df Au 21.158367 4.952489 13.273565 0.001544 -0.000041 0.000102 df Au 20.408814 8.848663 19.714066 -0.001473 0.000526 0.000436 df S 20.986672 5.054493 17.627543 0.002906 0.000510 0.000169 df Au 26.279766 24.765190 6.992230 0.001723 -0.002182 -0.002187 df S 29.311389 27.093051 9.195612 -0.004123 0.006031 0.000509 df Au 29.366880 27.288170 13.550939 -0.000266 -0.003299 0.000476 df Au 26.481456 24.913774 20.021139 -0.001441 0.001186 0.000709 df S 29.539341 27.238919 17.910635 -0.000071 0.001972 -0.000312 df Au 9.807328 22.432021 6.690888 0.001520 0.002716 -0.000447 df S 6.114739 23.712381 8.681095 0.000033 0.000026 0.000011 df Au 5.953514 24.005636 13.022819 0.000709 0.002538 -0.000153 df Au 9.605380 22.603928 19.464326 -0.001498 -0.001706 0.002256 df S 6.109191 24.209223 17.372103 -0.002406 -0.007808 -0.000685 df Au 18.996943 18.748526 13.163534 -0.000074 -0.001004 -0.001826 df C 7.043756 16.668827 4.809738 -0.002158 0.000257 0.000808 df C 14.250586 7.217399 5.286245 0.000521 -0.002023 0.001204 df C 6.508626 16.641923 20.976523 -0.002207 0.001408 -0.001950 df C 14.034999 7.125954 21.039256 0.000630 -0.002591 -0.001244 df C 3.249578 25.034073 19.101420 0.001367 0.003698 0.000384 df C 3.291719 24.494291 6.877463 -0.000088 -0.000258 0.000246 df C 14.205970 20.421458 1.889696 0.001492 0.003891 -0.000326 df C 14.456511 21.480886 24.192893 -0.002493 -0.008284 0.002600 df C 11.071343 29.026683 20.779696 -0.002696 0.000602 -0.001811 df C 23.157751 30.875110 20.900248 0.002055 0.001045 -0.001348 df C 23.313669 30.909306 5.419729 0.001302 0.000863 0.000512 df C 11.156123 28.888214 5.254881 -0.002472 0.000700 0.001754 df C 21.103559 23.962612 3.269262 -0.000025 -0.000842 -0.000956 df C 31.309735 29.354579 7.541327 0.002078 -0.002299 0.000132 df C 31.888555 29.114055 19.585578 0.000530 -0.000790 0.000153 df C 22.622511 21.517726 24.582782 -0.003059 0.003545 0.000486 df C 31.493306 20.416844 21.119204 0.001697 0.001894 -0.001572 df C 26.822733 9.436746 21.552574 0.001203 -0.002080 -0.001055 df C 27.161205 9.452794 5.234153 0.000775 -0.001402 0.000718 df C 31.250958 20.657375 5.231573 0.001420 0.001622 0.001019 df C 20.739565 13.809282 2.053533 -0.007725 -0.000934 -0.002297 df C 21.550306 2.221660 7.117022 0.004115 0.000507 -0.000087 df C 21.517190 2.189892 19.456275 -0.001268 -0.000299 -0.000173 df C 19.831381 13.735339 24.558425 -0.001184 -0.000094 -0.000029 df H 6.433284 15.146125 3.541585 0.000420 -0.000087 -0.000064 df H 8.734066 17.601947 4.060648 -0.000104 0.000665 0.000121 df H 5.520994 18.058005 5.037889 -0.000327 -0.000258 -0.000021 df H 12.849593 5.855957 4.585353 0.000436 -0.000557 0.000328 df H 16.046357 6.260074 5.681764 0.000281 0.000496 0.000155 df H 14.558926 8.721344 3.897819 -0.000818 -0.000121 -0.000308 df H 8.029018 16.604370 22.381860 -0.000157 -0.001102 0.000528 df H 4.866417 15.570744 21.655358 -0.000437 0.000453 -0.000379 df H 5.974573 18.606371 20.584109 0.000638 0.000083 0.000056 df H 15.849120 6.189878 20.678805 0.000418 0.000582 -0.000160 df H 12.622637 5.738262 21.658961 0.000611 -0.000392 -0.000412 df H 14.282929 8.596071 22.475018 -0.000832 -0.000127 0.000348 df H 3.670181 24.834987 21.119003 -0.000049 -0.000143 -0.000026 df H 1.691794 23.767801 18.584215 0.000074 0.000057 -0.000181 df H 2.753774 27.000919 18.677193 -0.000097 0.000095 0.000223 df H 1.746060 23.223460 7.418229 -0.000101 -0.000070 -0.000103 df H 3.748740 24.229349 4.874483 0.000029 0.000070 0.000004 df H 2.760121 26.468331 7.219239 -0.000047 -0.000047 0.000122 df H 12.854074 19.010487 1.194282 -0.000199 0.000154 0.000082 df H 16.128518 19.663493 1.727646 -0.000124 -0.000152 -0.000051 df H 14.048654 22.180544 0.806325 0.000165 0.000038 -0.000138 df H 16.057421 22.796637 24.096835 -0.000042 -0.000243 -0.000290 df H 15.049224 19.676376 25.021889 -0.000248 -0.000030 0.000420 df H 12.929521 22.310428 25.319506 0.000180 0.000251 -0.000197 df H 12.162083 28.128002 22.293212 0.000379 0.000704 0.000334 df H 9.367083 27.915294 20.383196 0.000539 -0.000585 0.000070 df H 10.552596 30.963544 21.314938 -0.000692 -0.000082 -0.000492 df H 23.017013 32.854510 21.507095 0.000465 0.000172 -0.000424 df H 25.134773 30.378631 20.523462 -0.000167 -0.000631 -0.000055 df H 22.385338 29.617261 22.351199 -0.000485 0.000707 0.000279 df H 23.201680 32.908914 4.876493 0.000311 0.000097 0.000288 df H 22.617597 29.727765 3.869504 -0.000443 0.000112 0.000020 df H 25.274356 30.400861 5.859592 -0.000185 -0.000400 -0.000107 df H 9.437851 27.800818 5.658396 0.000441 -0.000509 -0.000119 df H 12.256630 27.938153 3.780933 0.000230 0.000669 -0.000303 df H 10.662233 30.814156 4.661022 -0.000671 -0.000052 0.000294 df H 21.127587 23.498927 1.246379 0.000018 -0.000002 0.000078 df H 21.465657 25.977300 3.540246 0.000105 0.000238 -0.000002 df H 19.267711 23.494189 4.104494 0.000131 0.000203 0.000047 df H 30.957185 29.127380 5.513098 -0.000085 -0.000016 0.000110 df H 33.291799 28.919401 7.963872 0.000181 -0.000093 -0.000063 df H 30.856773 31.291933 8.120650 0.000163 -0.000152 0.000302 df H 31.661552 31.120265 19.119943 0.000057 -0.000086 0.000007 df H 33.788894 28.461250 19.080260 0.000077 -0.000065 0.000182 df H 31.563319 28.824899 21.610564 -0.000020 -0.000009 0.000073 df H 21.020552 20.202607 24.546609 0.000023 -0.000245 -0.000097 df H 22.135473 23.186791 25.709513 -0.000173 -0.000245 0.000084 df H 24.287436 20.565771 25.369344 0.000047 0.000092 -0.000086 df H 31.395472 22.451572 20.737237 -0.000732 -0.000093 -0.000076 df H 33.412281 19.893805 21.712209 0.000292 0.000545 -0.000382 df H 30.122648 19.912197 22.586839 0.000470 -0.000656 0.000394 df H 26.359274 7.429261 21.316240 0.000325 -0.000111 0.000005 df H 25.192719 10.441818 22.343133 -0.000488 -0.000337 -0.000064 df H 28.474075 9.651919 22.789112 -0.000199 0.000520 0.000044 df H 26.799990 7.437011 5.558620 0.000372 -0.000098 0.000021 df H 28.813896 9.698656 4.005626 -0.000144 0.000322 -0.000145 df H 25.488201 10.325233 4.378693 -0.000574 -0.000203 0.000205 df H 31.106363 22.692375 5.597470 -0.000591 -0.000007 -0.000016 df H 29.793781 20.081012 3.879871 0.000378 -0.000286 -0.000308 df H 33.136948 20.201748 4.497131 0.000157 0.000510 0.000421 df H 22.701909 13.301053 1.616016 0.000006 -0.000290 0.000178 df H 20.534261 15.870972 1.963662 0.000112 0.000033 0.000124 df H 19.432575 12.902497 0.726159 -0.000192 0.000291 -0.000092 df H 19.836571 1.969847 5.978579 0.000208 0.000249 -0.000121 df H 21.717159 0.662730 8.470591 -0.000338 -0.000026 0.000090 df H 23.225687 2.272519 5.899027 0.000066 -0.000360 0.000103 df H 23.238354 2.376899 20.595247 -0.000071 0.000119 0.000086 df H 21.739440 0.629837 18.112496 0.000035 0.000010 0.000020 df H 19.877761 1.835308 20.672256 -0.000005 -0.000132 0.000056 df H 21.371558 15.075737 24.920127 -0.000050 0.000121 -0.000111 df H 20.141029 12.005992 25.656372 0.000153 0.000133 -0.000023 df H 18.002597 14.571130 25.064893 -0.000040 -0.000074 0.000024 df binding energy -20.4955058Ha -557.71133eV -12861.381kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.5897196Ha Electrostatic = -5.1736785Ha Exchange-correlation = 7.3223555Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3603855Ha ===================== Total DFT-D energy = -18978.6779159Ha Total Energy Binding E Time Iter Ef -18978.677916Ha -20.4955058Ha 10.2m 15 Df binding energy extrapolated to T=0K -20.4955058 Ha -557.71133 eV Evaluating last optimization step: Predicted energy change = -0.003999 Ha Actual energy change = -0.008011 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.493015 10.461774 9.378340 2 S 7.004014 11.004766 11.134877 3 Au 8.678450 10.537983 4.555647 4 S 7.244655 11.160354 2.766656 5 Au 9.543811 12.960137 6.942076 6 Au 11.808371 14.124061 8.364989 7 Au 7.033363 13.335811 5.509972 8 Au 7.669693 8.031441 6.973296 9 Au 5.506760 9.446775 8.333794 10 Au 8.617209 5.671179 5.576091 11 Au 12.345286 11.841270 6.998097 12 Au 14.421479 10.836851 8.461592 13 Au 11.808756 14.077736 5.529105 14 Au 14.463654 10.793378 5.641188 15 Au 7.223473 11.020729 6.928432 16 S 3.976264 8.052927 9.516443 17 S 16.362708 10.068079 4.376835 18 Au 12.883575 8.838285 7.041177 19 Au 11.185706 10.923048 9.391567 20 S 12.248022 11.884136 11.278891 21 Au 11.413165 10.880881 4.533394 22 S 12.494732 11.672446 2.530024 23 Au 12.738007 6.331758 8.462155 24 S 11.357410 16.147733 4.405303 25 S 11.342355 16.183390 9.477842 26 Au 10.519908 6.976079 7.019726 27 S 14.632276 5.634802 9.747106 28 Au 12.775957 6.331085 5.621101 29 S 14.750087 5.740663 4.402784 30 S 16.324048 9.938652 9.597862 31 Au 8.577058 5.659686 8.403353 32 S 6.849268 4.471295 9.541621 33 S 6.915736 4.487686 4.385585 34 S 6.843755 15.419242 4.347948 35 Au 10.234855 8.362710 9.445760 36 S 10.483608 6.825262 11.227749 37 Au 10.322532 8.361025 4.568747 38 S 10.501190 6.819159 2.777657 39 Au 7.018427 13.362830 8.316138 40 Au 5.574427 9.366750 5.516252 41 S 4.035150 8.097995 4.198670 42 S 6.814107 15.462185 9.436396 43 Au 5.507740 6.339545 9.838120 44 Au 5.589347 6.369284 4.040753 45 Au 9.092740 15.707101 9.788312 46 Au 9.124891 15.659409 4.020848 47 Au 15.361755 7.842385 9.932422 48 Au 15.425696 7.950432 4.125429 49 Au 10.940519 4.718828 3.618423 50 S 11.321958 2.722263 4.723844 51 Au 11.196526 2.620744 7.024068 52 Au 10.799879 4.682511 10.432235 53 S 11.105668 2.674722 9.328094 54 Au 13.906653 13.105174 3.700129 55 S 15.510919 14.337025 4.866108 56 Au 15.540284 14.440278 7.170848 57 Au 14.013383 13.183801 10.594730 58 S 15.631546 14.414215 9.477900 59 Au 5.189814 11.870514 3.540665 60 S 3.235780 12.548052 4.593838 61 Au 3.150464 12.703236 6.891379 62 Au 5.082948 11.961483 10.300078 63 S 3.232844 12.810969 9.192921 64 Au 10.052749 9.921293 6.965842 65 C 3.727395 8.820763 2.545204 66 C 7.541085 3.819283 2.797361 67 C 3.444216 8.806526 11.100298 68 C 7.427002 3.770893 11.133495 69 C 1.719602 13.247461 10.108036 70 C 1.741903 12.961821 3.639396 71 C 7.517476 10.806570 0.999984 72 C 7.650056 11.367195 12.802328 73 C 5.858703 15.360259 10.996141 74 C 12.254554 16.338405 11.059935 75 C 12.337063 16.356501 2.867997 76 C 5.903566 15.286985 2.780763 77 C 11.167523 12.680468 1.730019 78 C 16.568398 15.533774 3.990698 79 C 16.874697 15.406494 10.364242 80 C 11.971317 11.386690 13.008648 81 C 16.665540 10.804129 11.175801 82 C 14.193979 4.993711 11.405131 83 C 14.373091 5.002203 2.769795 84 C 16.537295 10.931412 2.768429 85 C 10.974905 7.307557 1.086683 86 C 11.403931 1.175652 3.766166 87 C 11.386406 1.158841 10.295817 88 C 10.494315 7.268428 12.995759 89 H 3.404348 8.014984 1.874126 90 H 4.621869 9.314549 2.148803 91 H 2.921584 9.555885 2.665936 92 H 6.799712 3.098839 2.426464 93 H 8.491366 3.312688 3.006660 94 H 7.704252 4.615136 2.062637 95 H 4.248773 8.786654 11.843970 96 H 2.575197 8.239683 11.459522 97 H 3.161608 9.846067 10.892641 98 H 8.386993 3.275542 10.942753 99 H 6.679612 3.036558 11.461428 100 H 7.558201 4.548845 11.893267 101 H 1.942176 13.142109 11.175695 102 H 0.895259 12.577378 9.834343 103 H 1.457235 14.288271 9.883545 104 H 0.923975 12.289326 3.925558 105 H 1.983748 12.821619 2.579466 106 H 1.460593 14.006438 3.820257 107 H 6.802083 10.059916 0.631987 108 H 8.534844 10.405473 0.914231 109 H 7.434227 11.737438 0.426689 110 H 8.497221 12.063461 12.751496 111 H 7.963706 10.412290 13.241014 112 H 6.842008 11.806170 13.398506 113 H 6.435897 14.884698 11.797060 114 H 4.956847 14.772137 10.786323 115 H 5.584194 16.385202 11.279379 116 H 12.180079 17.385858 11.381064 117 H 13.300749 16.075679 10.860548 118 H 11.845811 15.672780 11.827745 119 H 12.277800 17.414647 2.580529 120 H 11.968717 15.731256 2.047654 121 H 13.374613 16.087443 3.100763 122 H 4.994296 14.711559 2.994294 123 H 6.485929 14.784234 2.000783 124 H 5.642211 16.306149 2.466507 125 H 11.180238 12.435097 0.659556 126 H 11.359136 13.746595 1.873418 127 H 10.196033 12.432589 2.172005 128 H 16.381837 15.413546 2.917406 129 H 17.617261 15.303488 4.214300 130 H 16.328701 16.558978 4.297263 131 H 16.754572 16.468135 10.117838 132 H 17.880313 15.061045 10.096839 133 H 16.702589 15.253480 11.435818 134 H 11.123597 10.690759 12.989506 135 H 11.713588 12.269921 13.604888 136 H 12.852358 10.882937 13.424879 137 H 16.613768 11.880860 10.973673 138 H 17.681018 10.527348 11.489606 139 H 15.940219 10.537081 11.952441 140 H 13.948727 3.931396 11.280068 141 H 13.331413 5.525572 11.823477 142 H 15.067831 5.107576 12.059479 143 H 14.181944 3.935497 2.941495 144 H 15.247657 5.132308 2.119686 145 H 13.487775 5.463878 2.317105 146 H 16.460778 12.008288 2.962053 147 H 15.766190 10.626414 2.053139 148 H 17.535317 10.690305 2.379779 149 H 12.013333 7.038614 0.855159 150 H 10.866263 8.398557 1.039125 151 H 10.283276 6.827707 0.384267 152 H 10.497061 1.042398 3.163728 153 H 11.492226 0.350702 4.482444 154 H 12.290504 1.202565 3.121631 155 H 12.297207 1.257801 10.898536 156 H 11.504016 0.333295 9.584720 157 H 10.518858 0.971203 10.939287 158 H 11.309341 7.977736 13.187163 159 H 10.658173 6.353298 13.576767 160 H 9.526564 7.710710 13.263770 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.015510 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.810502 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -18978.6779159 -0.0080107 0.008408 0.256322 Step 21 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.801073E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.840830E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.256322E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.309759Ha -20.1273490Ha 1.45E-02 10.3m 1 Ef -18978.328615Ha -20.1462052Ha 1.13E-02 10.3m 2 Ef -18978.335772Ha -20.1533618Ha 2.45E-03 10.3m 3 Ef -18978.335273Ha -20.1528628Ha 1.27E-03 10.3m 4 Ef -18978.335038Ha -20.1526277Ha 4.72E-04 10.3m 5 Ef -18978.335024Ha -20.1526144Ha 2.29E-04 10.4m 6 Ef -18978.335026Ha -20.1526162Ha 9.88E-05 10.4m 7 Ef -18978.335027Ha -20.1526174Ha 5.34E-05 10.4m 8 Ef -18978.335028Ha -20.1526181Ha 2.54E-05 10.4m 9 Ef -18978.335029Ha -20.1526192Ha 1.27E-05 10.4m 10 Ef -18978.335031Ha -20.1526205Ha 7.56E-06 10.4m 11 Ef -18978.335032Ha -20.1526215Ha 4.15E-06 10.5m 12 Ef -18978.335032Ha -20.1526222Ha 2.26E-06 10.5m 13 Ef -18978.335033Ha -20.1526226Ha 1.20E-06 10.5m 14 Ef -18978.335033Ha -20.1526228Ha 7.02E-07 10.5m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15542Ha -4.229eV Energy of Lowest Unoccupied Molecular Orbital: -0.12187Ha -3.316eV 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 16.024078 19.749450 17.708286 0.001719 -0.003830 0.001735 df S 13.207529 20.750544 21.034349 0.006267 0.018499 -0.006524 df Au 16.397011 19.930560 8.602157 0.002266 0.000296 0.000499 df S 13.691210 21.121775 5.221474 -0.004576 -0.010230 0.001296 df Au 18.022513 24.486218 13.114050 -0.000444 0.006332 0.000283 df Au 22.305708 26.699754 15.805673 0.005251 -0.000693 0.000129 df Au 13.270328 25.210090 10.409381 -0.004704 -0.003076 -0.000433 df Au 14.494206 15.172711 13.165932 -0.004802 -0.003997 -0.000575 df Au 10.389138 17.845581 15.735004 -0.002042 0.004952 0.000677 df Au 16.284319 10.704995 10.525442 0.003987 -0.002275 -0.000819 df Au 23.310998 22.377303 13.221832 -0.001292 -0.000614 -0.000399 df Au 27.241619 20.475690 15.992451 0.002165 0.004365 -0.000523 df Au 22.300951 26.621969 10.457684 0.005512 -0.000061 -0.000171 df Au 27.327911 20.387802 10.658775 0.000706 0.004928 0.001812 df Au 13.646424 20.820060 13.083078 0.000545 -0.000995 0.000068 df S 7.496299 15.219663 17.981400 0.005521 -0.005507 0.000163 df S 30.923101 18.991757 8.273875 -0.003221 -0.003093 -0.001049 df Au 24.334413 16.707962 13.302957 0.005484 -0.001677 -0.000634 df Au 21.115970 20.650104 17.737750 -0.003705 0.001093 0.001191 df S 23.102298 22.464686 21.317718 0.007999 -0.008812 -0.001602 df Au 21.572909 20.560123 8.563670 -0.004526 -0.000553 -0.002032 df S 23.497046 22.084782 4.725324 0.001440 0.000656 0.003511 df Au 24.077380 11.977029 15.982750 -0.002590 -0.002047 0.000363 df S 21.460806 30.573030 8.387850 -0.006154 -0.001901 -0.000558 df S 21.436182 30.595750 17.909545 -0.007232 -0.002390 -0.000140 df Au 19.877252 13.186907 13.255128 -0.001242 0.001413 0.001540 df S 27.645090 10.623492 18.420760 -0.001170 0.003975 -0.000463 df Au 24.157858 11.976411 10.620090 -0.001374 -0.002792 -0.000186 df S 27.868746 10.766292 8.326947 -0.001792 0.003759 -0.000684 df S 30.852991 18.778707 18.116533 -0.002824 -0.004428 0.000851 df Au 16.209627 10.680723 15.865707 0.003881 -0.003541 0.000533 df S 12.946451 8.413711 18.008457 -0.003380 0.006734 0.000427 df S 13.080849 8.461897 8.261338 -0.003469 0.004640 -0.000145 df S 12.892423 29.161002 8.231250 0.007078 -0.000473 -0.000063 df Au 19.334069 15.796884 17.839808 -0.000598 0.001209 -0.000176 df S 19.804984 12.888024 21.206507 0.002966 0.000097 -0.000197 df Au 19.487321 15.796681 8.627564 -0.004273 0.002774 -0.000838 df S 19.811716 12.875377 5.245689 0.018160 0.001413 0.005543 df Au 13.244747 25.251150 15.709180 -0.004856 -0.000822 -0.000568 df Au 10.527730 17.682564 10.415343 -0.001656 0.002198 0.000838 df S 7.607451 15.298008 7.913608 0.004409 -0.000828 -0.000692 df S 12.838363 29.232288 17.809869 0.006597 -0.001587 0.001041 df Au 10.372235 11.938182 18.462485 0.000201 0.000088 0.001371 df Au 10.521703 11.999657 7.705889 0.000096 0.000073 -0.001515 df Au 17.159619 29.724607 18.378705 0.000083 0.000101 0.001500 df Au 17.219012 29.668055 7.737988 0.000108 -0.000243 -0.001019 df Au 29.060636 14.793577 18.680532 -0.000023 0.000025 0.001680 df Au 29.205950 14.946014 7.920158 0.000202 -0.000298 -0.000992 df Au 20.693072 8.927447 6.869960 -0.001519 -0.000576 -0.002522 df S 21.472248 5.154658 8.935534 -0.010913 -0.001108 0.000839 df Au 21.205358 4.943386 13.278599 0.002146 -0.000289 0.000203 df Au 20.417999 8.837883 19.702996 -0.001581 0.000353 0.000429 df S 21.007974 5.039729 17.630379 0.003935 0.000827 0.000116 df Au 26.244430 24.701931 6.965116 0.002723 -0.003431 -0.002358 df S 29.332642 26.946653 9.181855 -0.005421 0.007085 0.000753 df Au 29.361778 27.209507 13.535271 0.000492 -0.003655 0.000610 df Au 26.451842 24.900075 20.014685 -0.001672 0.001602 0.000931 df S 29.519548 27.203806 17.897948 -0.000672 0.002548 -0.000443 df Au 9.798681 22.439803 6.690893 0.001640 0.003140 -0.000496 df S 6.101495 23.704810 8.682968 0.000031 0.000742 0.000002 df Au 5.960229 24.055724 13.020952 0.000799 0.003055 -0.000262 df Au 9.622392 22.626010 19.427925 -0.001467 -0.001012 0.002812 df S 6.148044 24.315477 17.366135 -0.002981 -0.009547 -0.000907 df Au 18.988746 18.748463 13.156891 -0.000154 -0.001018 -0.001626 df C 7.192867 16.592381 4.731814 -0.001390 0.000700 0.000918 df C 14.253089 7.377289 5.185764 0.000998 -0.001533 0.001009 df C 6.680856 16.591369 21.057736 -0.002226 0.001590 -0.001854 df C 14.011051 7.281084 21.103702 0.001233 -0.001546 -0.001725 df C 3.273382 25.059816 19.107245 0.001690 0.004508 0.000350 df C 3.269352 24.462288 6.884451 -0.000195 -0.000822 0.000238 df C 14.182782 20.348357 1.901330 0.001928 0.004919 -0.000688 df C 14.530959 21.650871 24.088813 -0.002613 -0.009386 0.002821 df C 11.200400 28.968056 20.849552 -0.001887 0.000409 -0.001123 df C 23.021645 30.773846 20.984950 0.002026 0.000734 -0.001366 df C 23.223764 30.956638 5.426197 0.000890 0.000452 0.000240 df C 11.286572 28.847949 5.177493 -0.002155 0.000335 0.000918 df C 20.976504 24.060159 3.331266 0.000571 0.000149 -0.000822 df C 31.283590 29.260637 7.541019 0.002645 -0.002548 -0.000007 df C 31.829428 29.121369 19.579822 0.000842 -0.001181 0.000053 df C 22.633167 21.438184 24.568586 -0.003658 0.004338 0.000619 df C 31.370584 20.309694 21.179027 0.001390 0.001121 -0.001615 df C 26.763495 9.579422 21.600715 0.000056 -0.001630 -0.000846 df C 27.164776 9.549746 5.162844 0.001013 -0.001260 0.000514 df C 31.126002 20.488658 5.153544 0.001863 0.002456 0.001019 df C 20.911904 13.843009 2.126145 -0.007980 -0.001098 -0.002885 df C 21.473632 2.230133 7.121794 0.005244 0.000865 -0.000218 df C 21.587931 2.194202 19.473697 -0.001920 -0.000248 0.000052 df C 19.848255 13.718202 24.549875 -0.001290 0.000003 -0.000000 df H 6.577629 15.054680 3.483688 0.000300 -0.000136 -0.000110 df H 8.945116 17.439021 4.027431 -0.000246 0.000231 0.000169 df H 5.712317 18.038317 4.857381 -0.000368 -0.000647 -0.000032 df H 12.859359 6.036478 4.430970 -0.000073 -0.000742 0.000582 df H 16.067372 6.426913 5.504820 0.000275 0.000672 -0.000196 df H 14.528070 8.956922 3.877340 -0.000710 -0.000093 -0.000207 df H 8.279979 16.509025 22.371227 0.000068 -0.000955 0.000567 df H 5.065392 15.526787 21.807142 -0.000424 0.000478 -0.000332 df H 6.153145 18.569778 20.737688 0.000754 -0.000437 0.000224 df H 15.843112 6.349966 20.834897 0.000154 0.000693 0.000561 df H 12.605995 5.912777 21.786020 0.000389 -0.000815 -0.000107 df H 14.219250 8.837596 22.450991 -0.000936 -0.000414 -0.000056 df H 3.700426 24.844341 21.122109 -0.000032 -0.000198 0.000050 df H 1.735044 23.774962 18.578052 0.000084 0.000045 -0.000212 df H 2.746979 27.023652 18.706141 -0.000157 0.000145 0.000279 df H 1.729870 23.194374 7.447402 -0.000126 -0.000011 -0.000099 df H 3.717246 24.180075 4.882052 0.000044 0.000107 0.000062 df H 2.737259 26.438890 7.211052 0.000083 -0.000014 0.000210 df H 12.824050 18.920678 1.254290 -0.000364 0.000051 0.000213 df H 16.102752 19.581833 1.750815 -0.000241 -0.000102 -0.000090 df H 14.023357 22.075067 0.769242 0.000274 -0.000314 -0.000052 df H 16.115657 22.971020 23.862378 0.000064 -0.000242 0.000178 df H 15.171059 19.904150 25.002102 -0.000043 0.000266 0.000497 df H 13.034803 22.535446 25.215599 0.000007 0.000337 -0.000256 df H 12.385852 28.055782 22.279463 0.000166 0.000841 -0.000247 df H 9.488501 27.841963 20.529537 0.000309 -0.000750 -0.000100 df H 10.689723 30.887652 21.451598 -0.000831 0.000033 -0.000283 df H 22.874168 32.733660 21.651902 0.000640 0.000443 -0.000310 df H 25.009585 30.266042 20.689028 -0.000263 -0.000629 0.000288 df H 22.169630 29.477031 22.354646 -0.000589 0.000561 0.000164 df H 23.105902 32.956845 4.885453 0.000225 0.000092 0.000062 df H 22.483626 29.785166 3.889724 0.000030 0.000496 -0.000115 df H 25.194302 30.439257 5.807797 -0.000347 -0.000393 0.000001 df H 9.563738 27.737585 5.497785 0.000153 -0.000672 0.000072 df H 12.480987 27.897366 3.779697 0.000254 0.000916 -0.000085 df H 10.799479 30.759382 4.533638 -0.000630 0.000070 0.000257 df H 20.939372 23.644743 1.297381 -0.000186 -0.000031 -0.000189 df H 21.372843 26.061226 3.637493 -0.000075 -0.000325 -0.000293 df H 19.158057 23.593169 4.206111 0.000080 0.000088 0.000356 df H 30.926785 29.052167 5.512021 -0.000108 0.000096 0.000256 df H 33.272862 28.846466 7.952395 0.000345 -0.000227 -0.000096 df H 30.805848 31.184131 8.143587 0.000092 -0.000394 0.000345 df H 31.585558 31.120826 19.092612 0.000022 -0.000105 -0.000033 df H 33.742198 28.485063 19.102582 0.000049 0.000032 0.000238 df H 31.483824 28.848441 21.604221 -0.000069 -0.000068 0.000288 df H 21.033924 20.119575 24.523497 -0.000060 -0.000279 -0.000094 df H 22.155397 23.079876 25.738616 -0.000256 -0.000354 0.000013 df H 24.311334 20.473638 25.311357 0.000153 0.000118 -0.000039 df H 31.265969 22.357326 20.874963 -0.000731 -0.000147 0.000156 df H 33.272028 19.784173 21.823397 0.000415 0.000698 -0.000445 df H 29.950625 19.739638 22.575376 0.000110 -0.000470 0.000638 df H 26.228719 7.581422 21.454818 0.000346 0.000183 -0.000055 df H 25.171116 10.676940 22.339338 -0.000043 -0.000756 -0.000115 df H 28.418653 9.788877 22.833485 -0.000205 0.000550 -0.000027 df H 26.717084 7.537379 5.379091 0.000348 0.000087 -0.000026 df H 28.852630 9.786386 3.981999 -0.000338 0.000333 -0.000117 df H 25.551158 10.530806 4.314808 -0.000364 -0.000104 0.000114 df H 30.958417 22.536180 5.424184 -0.000679 -0.000342 -0.000335 df H 29.631540 19.824689 3.884640 0.000078 -0.000921 -0.000224 df H 32.991986 20.031053 4.369879 0.000178 0.000736 0.000314 df H 22.895893 13.340954 1.794094 -0.000218 -0.000238 -0.000070 df H 20.713714 15.905393 2.048255 0.000169 -0.000179 0.000128 df H 19.688190 12.953431 0.711123 -0.000090 0.000563 -0.000010 df H 19.719123 2.032181 6.035652 -0.000039 0.000285 -0.000096 df H 21.632961 0.664582 8.469471 -0.000373 -0.000106 0.000264 df H 23.114104 2.234215 5.855752 0.000297 -0.000422 -0.000008 df H 23.310651 2.411085 20.605490 -0.000042 0.000115 0.000054 df H 21.828073 0.629001 18.138200 0.000143 -0.000139 -0.000077 df H 19.956808 1.825347 20.696209 0.000034 -0.000193 0.000007 df H 21.392713 15.054526 24.907007 -0.000119 0.000098 -0.000160 df H 20.160509 11.984535 25.640820 0.000172 0.000061 0.000007 df H 18.024056 14.556261 25.069542 -0.000088 -0.000064 0.000045 df binding energy -20.5131377Ha -558.19112eV -12872.445kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.0144302Ha Electrostatic = -4.7628850Ha Exchange-correlation = 7.3187701Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3605149Ha ===================== Total DFT-D energy = -18978.6955478Ha Total Energy Binding E Time Iter Ef -18978.695548Ha -20.5131377Ha 10.6m 16 Df binding energy extrapolated to T=0K -20.5131377 Ha -558.19112 eV Evaluating last optimization step: Predicted energy change = -0.015510 Ha Actual energy change = -0.017632 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.479577 10.450959 9.370822 2 S 6.989124 10.980715 11.130898 3 Au 8.676924 10.546798 4.552065 4 S 7.245076 11.177162 2.763085 5 Au 9.537103 12.957548 6.939656 6 Au 11.803672 14.128901 8.364002 7 Au 7.022355 13.340605 5.508407 8 Au 7.670003 8.029053 6.967111 9 Au 5.497695 9.443475 8.326606 10 Au 8.617290 5.664839 5.569824 11 Au 12.335649 11.841559 6.996692 12 Au 14.415644 10.835269 8.462840 13 Au 11.801155 14.087740 5.533968 14 Au 14.461308 10.788760 5.640381 15 Au 7.221376 11.017501 6.923267 16 S 3.966871 8.053899 9.515347 17 S 16.363800 10.050005 4.378346 18 Au 12.877217 8.841473 7.039622 19 Au 11.174090 10.927564 9.386413 20 S 12.225210 11.887800 11.280851 21 Au 11.415892 10.879949 4.531699 22 S 12.434101 11.686763 2.500534 23 Au 12.741201 6.337971 8.457707 24 S 11.356570 16.178551 4.438659 25 S 11.343539 16.190574 9.477323 26 Au 10.518589 6.978211 7.014311 27 S 14.629152 5.621710 9.747846 28 Au 12.783788 6.337644 5.619909 29 S 14.747505 5.697276 4.406430 30 S 16.326700 9.937264 9.586856 31 Au 8.577765 5.651995 8.395771 32 S 6.850967 4.452344 9.529665 33 S 6.922087 4.477843 4.371712 34 S 6.822376 15.431338 4.355790 35 Au 10.231149 8.359351 9.440420 36 S 10.480346 6.820049 11.222000 37 Au 10.312246 8.359243 4.565510 38 S 10.483909 6.813356 2.775899 39 Au 7.008818 13.362333 8.312940 40 Au 5.571035 9.357210 5.511562 41 S 4.025690 8.095357 4.187701 42 S 6.793769 15.469061 9.424577 43 Au 5.488750 6.317414 9.769926 44 Au 5.567845 6.349945 4.077781 45 Au 9.080479 15.729585 9.725592 46 Au 9.111909 15.699659 4.094767 47 Au 15.378226 7.828424 9.885312 48 Au 15.455123 7.909090 4.191167 49 Au 10.950302 4.724201 3.635426 50 S 11.362624 2.727727 4.728481 51 Au 11.221392 2.615927 7.026732 52 Au 10.804740 4.676806 10.426376 53 S 11.116941 2.666910 9.329595 54 Au 13.887954 13.071699 3.685781 55 S 15.522165 14.259554 4.858829 56 Au 15.537584 14.398651 7.162557 57 Au 13.997712 13.176552 10.591315 58 S 15.621072 14.395634 9.471186 59 Au 5.185239 11.874632 3.540668 60 S 3.228772 12.544045 4.594829 61 Au 3.154017 12.729741 6.890391 62 Au 5.091950 11.973169 10.280815 63 S 3.253405 12.867196 9.189763 64 Au 10.048412 9.921260 6.962327 65 C 3.806301 8.780310 2.503968 66 C 7.542410 3.903893 2.744188 67 C 3.535357 8.779774 11.143274 68 C 7.414329 3.852984 11.167598 69 C 1.732199 13.261083 10.111119 70 C 1.730066 12.944885 3.643095 71 C 7.505205 10.767887 1.006140 72 C 7.689452 11.457147 12.747251 73 C 5.926996 15.329235 11.033108 74 C 12.182530 16.284818 11.104757 75 C 12.289487 16.381547 2.871420 76 C 5.972597 15.265677 2.739812 77 C 11.100288 12.732088 1.762830 78 C 16.554563 15.484063 3.990536 79 C 16.843408 15.410365 10.361195 80 C 11.976956 11.344598 13.001136 81 C 16.600598 10.747427 11.207459 82 C 14.162632 5.069212 11.430606 83 C 14.374980 5.053508 2.732059 84 C 16.471171 10.842131 2.727138 85 C 11.066103 7.325405 1.125108 86 C 11.363357 1.180135 3.768691 87 C 11.423841 1.161122 10.305037 88 C 10.503244 7.259360 12.991234 89 H 3.480732 7.966594 1.843488 90 H 4.733552 9.228333 2.131225 91 H 3.022828 9.545466 2.570415 92 H 6.804880 3.194366 2.344768 93 H 8.502487 3.400976 2.913025 94 H 7.687923 4.739799 2.051800 95 H 4.381576 8.736200 11.838344 96 H 2.680490 8.216422 11.539842 97 H 3.256104 9.826703 10.973912 98 H 8.383814 3.360257 11.025352 99 H 6.670805 3.128907 11.528665 100 H 7.524503 4.676654 11.880553 101 H 1.958181 13.147059 11.177339 102 H 0.918146 12.581168 9.831082 103 H 1.453639 14.300301 9.898864 104 H 0.915408 12.273934 3.940995 105 H 1.967082 12.795544 2.583471 106 H 1.448495 13.990858 3.815924 107 H 6.786195 10.012391 0.663741 108 H 8.521210 10.362260 0.926491 109 H 7.420841 11.681622 0.407065 110 H 8.528038 12.155741 12.627426 111 H 8.028179 10.532823 13.230543 112 H 6.897720 11.925244 13.343520 113 H 6.554311 14.846480 11.789784 114 H 5.021099 14.733332 10.863763 115 H 5.656758 16.345041 11.351697 116 H 12.104488 17.321907 11.457693 117 H 13.234503 16.016100 10.948162 118 H 11.731663 15.598573 11.829569 119 H 12.227117 17.440012 2.585270 120 H 11.897823 15.761631 2.058353 121 H 13.332251 16.107761 3.073354 122 H 5.060912 14.678098 2.909302 123 H 6.604654 14.762650 2.000129 124 H 5.714838 16.277164 2.399098 125 H 11.080639 12.512259 0.686544 126 H 11.310022 13.791007 1.924879 127 H 10.138007 12.484967 2.225778 128 H 16.365750 15.373744 2.916836 129 H 17.607240 15.264892 4.208226 130 H 16.301752 16.501931 4.309401 131 H 16.714357 16.468432 10.103375 132 H 17.855602 15.073646 10.108651 133 H 16.660522 15.265938 11.432461 134 H 11.130673 10.646820 12.977276 135 H 11.724131 12.213344 13.620289 136 H 12.865004 10.834182 13.394193 137 H 16.545238 11.830987 11.046555 138 H 17.606799 10.469333 11.548444 139 H 15.849188 10.445767 11.946374 140 H 13.879640 4.011915 11.353401 141 H 13.319981 5.649994 11.821469 142 H 15.038504 5.180051 12.082960 143 H 14.138072 3.988609 2.846492 144 H 15.268154 5.178732 2.107183 145 H 13.521091 5.572663 2.283298 146 H 16.382489 11.925633 2.870355 147 H 15.680336 10.490774 2.055663 148 H 17.458607 10.599977 2.312440 149 H 12.115985 7.059729 0.949394 150 H 10.961225 8.416771 1.083890 151 H 10.418541 6.854660 0.376310 152 H 10.434911 1.075384 3.193930 153 H 11.447670 0.351682 4.481851 154 H 12.231457 1.182296 3.098731 155 H 12.335465 1.275891 10.903956 156 H 11.550919 0.332853 9.598322 157 H 10.560688 0.965932 10.951962 158 H 11.320536 7.966512 13.180220 159 H 10.668482 6.341943 13.568537 160 H 9.537920 7.702841 13.266230 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.014977 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.799220 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -18978.6955478 -0.0176319 0.006638 0.280342 Step 22 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.176319E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.663769E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.280342E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.326851Ha -20.1444408Ha 1.45E-02 10.7m 1 Ef -18978.345324Ha -20.1629139Ha 1.13E-02 10.7m 2 Ef -18978.352546Ha -20.1701359Ha 2.45E-03 10.7m 3 Ef -18978.352044Ha -20.1696337Ha 1.26E-03 10.7m 4 Ef -18978.351818Ha -20.1694077Ha 4.84E-04 10.8m 5 Ef -18978.351803Ha -20.1693929Ha 2.33E-04 10.8m 6 Ef -18978.351805Ha -20.1693949Ha 9.96E-05 10.8m 7 Ef -18978.351806Ha -20.1693959Ha 5.41E-05 10.8m 8 Ef -18978.351807Ha -20.1693969Ha 2.63E-05 10.8m 9 Ef -18978.351808Ha -20.1693980Ha 1.25E-05 10.9m 10 Ef -18978.351809Ha -20.1693993Ha 7.08E-06 10.9m 11 Ef -18978.351810Ha -20.1694001Ha 3.76E-06 10.9m 12 Ef -18978.351811Ha -20.1694006Ha 2.12E-06 10.9m 13 Ef -18978.351811Ha -20.1694010Ha 1.13E-06 10.9m 14 Ef -18978.351811Ha -20.1694011Ha 6.77E-07 10.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15580Ha -4.240eV Energy of Lowest Unoccupied Molecular Orbital: -0.12202Ha -3.320eV 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 15.994112 19.728363 17.694843 0.001766 -0.003696 0.001813 df S 13.175764 20.703255 21.029393 0.005986 0.018222 -0.007804 df Au 16.390679 19.948766 8.595658 0.002231 0.000720 0.000546 df S 13.689251 21.156234 5.214609 -0.005252 -0.011438 0.001475 df Au 18.007384 24.480811 13.109707 -0.000313 0.006165 0.000349 df Au 22.294105 26.707651 15.805776 0.005378 -0.000373 0.000256 df Au 13.248446 25.219972 10.404890 -0.005049 -0.002889 -0.000835 df Au 14.491701 15.168964 13.154589 -0.004607 -0.003816 -0.000614 df Au 10.369673 17.839981 15.722976 -0.002445 0.004873 0.001040 df Au 16.280251 10.693589 10.513522 0.003876 -0.002566 -0.001207 df Au 23.288673 22.376014 13.219748 -0.002371 -0.001167 -0.000249 df Au 27.226709 20.469943 15.995179 0.002467 0.004309 0.000099 df Au 22.282590 26.639484 10.466571 0.004971 -0.000078 0.000232 df Au 27.319190 20.375032 10.656745 0.001065 0.005333 0.001862 df Au 13.640552 20.814518 13.073697 0.001703 -0.001577 0.000289 df S 7.477240 15.222492 17.982765 0.004896 -0.005160 -0.000292 df S 30.920814 18.951259 8.276022 -0.002331 -0.002472 -0.001183 df Au 24.318020 16.712886 13.300304 0.005491 -0.001625 -0.000560 df Au 21.090157 20.658699 17.728188 -0.003281 0.001828 0.000828 df S 23.056300 22.472848 21.320623 0.009127 -0.010379 -0.001882 df Au 21.575500 20.559134 8.561727 -0.003870 0.000257 -0.001969 df S 23.384218 22.114127 4.676995 0.000627 0.000201 0.003045 df Au 24.080223 11.989570 15.975160 -0.002634 -0.001887 0.000115 df S 21.456563 30.629689 8.451216 -0.005411 -0.001140 -0.000757 df S 21.436748 30.607105 17.913237 -0.006463 -0.001782 -0.000649 df Au 19.870542 13.191774 13.245510 -0.001490 0.002163 0.001748 df S 27.635228 10.596993 18.424274 -0.000595 0.003389 -0.000821 df Au 24.169364 11.989303 10.618486 -0.000992 -0.002772 0.000151 df S 27.859701 10.685460 8.335643 -0.002561 0.002549 -0.000804 df S 30.854882 18.773017 18.094764 -0.002067 -0.004378 -0.000060 df Au 16.206018 10.667588 15.852767 0.004015 -0.003708 0.000721 df S 12.944937 8.381015 17.990343 -0.003338 0.005586 0.000262 df S 13.089144 8.444966 8.233403 -0.003583 0.003800 0.000097 df S 12.852110 29.183330 8.240991 0.006216 0.000378 0.000396 df Au 19.322041 15.789794 17.830210 -0.000894 0.000768 -0.000402 df S 19.792307 12.877254 21.196232 0.003418 0.000248 -0.000067 df Au 19.463215 15.793356 8.621143 -0.004260 0.002630 -0.000864 df S 19.773712 12.866690 5.239686 0.018277 0.001065 0.006726 df Au 13.225741 25.250974 15.705157 -0.005483 -0.000796 -0.000130 df Au 10.519640 17.664406 10.405702 -0.001859 0.002159 0.000912 df S 7.587909 15.293171 7.890332 0.003711 -0.000634 -0.000710 df S 12.800224 29.244827 17.793843 0.005732 -0.000850 0.000511 df Au 10.332317 11.898356 18.344210 -0.000272 -0.000023 0.001065 df Au 10.477447 11.962638 7.772352 -0.000291 -0.000073 -0.001555 df Au 17.135795 29.769200 18.263778 -0.000004 0.000115 0.001587 df Au 17.192173 29.742566 7.874327 -0.000070 -0.000080 -0.000503 df Au 29.092188 14.762870 18.588585 0.000054 0.000235 0.002244 df Au 29.254682 14.866558 8.037091 0.000676 -0.000364 -0.000597 df Au 20.710913 8.943822 6.905365 -0.000918 -0.001039 -0.002912 df S 21.556075 5.171854 8.943540 -0.013062 -0.000716 0.001156 df Au 21.251759 4.938502 13.281836 0.002623 -0.000671 0.000294 df Au 20.419469 8.826487 19.690808 -0.001929 0.000071 0.000361 df S 21.020737 5.025460 17.630856 0.005028 0.001219 0.000024 df Au 26.205961 24.646214 6.941832 0.003687 -0.004412 -0.002579 df S 29.353880 26.802760 9.168305 -0.006557 0.007797 0.001103 df Au 29.354402 27.135790 13.518507 0.001165 -0.003917 0.000674 df Au 26.420184 24.885599 20.004952 -0.001825 0.002082 0.001160 df S 29.499168 27.167360 17.884080 -0.001309 0.003111 -0.000564 df Au 9.786746 22.449375 6.691035 0.001659 0.003557 -0.000532 df S 6.085607 23.697587 8.686454 0.000055 0.001534 0.000057 df Au 5.965446 24.105357 13.019994 0.000896 0.003507 -0.000403 df Au 9.638852 22.642944 19.386829 -0.001259 -0.000051 0.003317 df S 6.187943 24.420185 17.360042 -0.003479 -0.011235 -0.001088 df Au 18.977030 18.748422 13.150902 -0.000202 -0.001009 -0.001408 df C 7.342167 16.516904 4.661816 -0.000993 0.000860 0.000561 df C 14.258793 7.537935 5.097957 0.001676 -0.000715 0.001059 df C 6.851648 16.542239 21.127902 -0.002163 0.001809 -0.001231 df C 13.992643 7.434047 21.154217 0.001829 -0.000900 -0.001544 df C 3.299645 25.078868 19.113488 0.001971 0.005213 0.000242 df C 3.245648 24.436648 6.893569 -0.000351 -0.001464 0.000210 df C 14.159091 20.274205 1.917579 0.002276 0.005678 -0.001329 df C 14.608998 21.828165 23.957999 -0.002424 -0.009460 0.003762 df C 11.338605 28.902690 20.916102 -0.001375 0.000113 -0.000726 df C 22.884315 30.666527 21.061958 0.001525 0.000118 -0.001275 df C 23.128429 31.005635 5.435959 0.000365 0.000119 0.000216 df C 11.418918 28.808812 5.107492 -0.001560 0.000146 0.000613 df C 20.857101 24.152877 3.393114 0.000657 0.001059 -0.000577 df C 31.255035 29.168378 7.539677 0.003059 -0.002705 -0.000098 df C 31.769483 29.125703 19.573197 0.001245 -0.001668 -0.000034 df C 22.644078 21.354813 24.549098 -0.004080 0.004997 0.000839 df C 31.251434 20.199223 21.226795 0.001053 0.000830 -0.001705 df C 26.717893 9.724555 21.646993 -0.000490 -0.001510 -0.000862 df C 27.171303 9.641208 5.105185 0.000958 -0.001085 -0.000174 df C 30.996629 20.317662 5.089053 0.000965 0.002007 0.000872 df C 21.081377 13.884301 2.214939 -0.007841 -0.000980 -0.003177 df C 21.402759 2.249661 7.131043 0.005920 0.000957 -0.000399 df C 21.652039 2.200669 19.488969 -0.002603 -0.000219 0.000321 df C 19.858974 13.698568 24.542185 -0.001374 0.000078 0.000022 df H 6.722699 14.968121 3.429086 0.000177 -0.000194 -0.000146 df H 9.151606 17.279822 4.011979 -0.000122 0.000069 0.000318 df H 5.910204 18.015776 4.686886 -0.000341 -0.000961 0.000064 df H 12.876538 6.218995 4.285182 -0.000340 -0.000851 0.000615 df H 16.088855 6.599051 5.354079 0.000000 0.000892 -0.000565 df H 14.507093 9.184601 3.870662 -0.000709 -0.000281 -0.000076 df H 8.522381 16.417170 22.346555 0.000445 -0.000931 0.000495 df H 5.265850 15.483178 21.945307 -0.000470 0.000483 -0.000541 df H 6.334222 18.532671 20.874229 0.000847 -0.000666 0.000232 df H 15.838739 6.512453 20.955800 -0.000123 0.000881 0.000559 df H 12.596548 6.088257 21.900940 -0.000058 -0.001223 -0.000049 df H 14.173016 9.065813 22.413979 -0.000675 -0.000361 -0.000076 df H 3.734128 24.845390 21.125099 -0.000013 -0.000248 0.000112 df H 1.781275 23.776066 18.571156 0.000054 0.000045 -0.000179 df H 2.742482 27.039170 18.737296 -0.000157 0.000191 0.000345 df H 1.711108 23.172866 7.476949 -0.000134 0.000077 -0.000052 df H 3.684302 24.138894 4.891667 0.000070 0.000165 0.000114 df H 2.714704 26.415914 7.206696 0.000198 0.000039 0.000275 df H 12.795671 18.830636 1.317195 -0.000409 -0.000116 0.000420 df H 16.077188 19.500383 1.781628 -0.000311 -0.000070 -0.000127 df H 13.997490 21.967303 0.737041 0.000331 -0.000643 0.000212 df H 16.171196 23.140709 23.582036 -0.000025 -0.000104 0.000166 df H 15.301582 20.148164 24.954827 -0.000109 -0.000192 0.000216 df H 13.150422 22.775543 25.083595 0.000030 0.000733 -0.000486 df H 12.616181 27.977691 22.254542 0.000199 0.000800 -0.000571 df H 9.624171 27.760443 20.671754 0.000224 -0.000966 -0.000150 df H 10.839772 30.801978 21.587922 -0.000870 0.000097 -0.000157 df H 22.728020 32.604113 21.789218 0.000758 0.000460 -0.000163 df H 24.878435 30.145754 20.837530 -0.000331 -0.000657 0.000274 df H 21.963253 29.333976 22.349965 -0.000436 0.000790 0.000272 df H 23.004153 33.006927 4.899787 0.000143 0.000096 -0.000113 df H 22.341220 29.844749 3.915655 0.000456 0.000777 -0.000319 df H 25.107647 30.479197 5.756285 -0.000429 -0.000378 -0.000140 df H 9.696208 27.676861 5.348398 0.000004 -0.000932 0.000028 df H 12.697464 27.857148 3.787585 0.000066 0.000941 -0.000210 df H 10.942119 30.705190 4.413977 -0.000594 0.000057 0.000359 df H 20.767768 23.782191 1.351836 -0.000047 -0.000081 -0.000403 df H 21.286732 26.140170 3.731266 -0.000278 -0.000746 -0.000482 df H 19.054137 23.687071 4.301121 0.000086 0.000025 0.000596 df H 30.892978 28.977011 5.510338 -0.000152 0.000212 0.000389 df H 33.251131 28.774970 7.939385 0.000455 -0.000361 -0.000126 df H 30.754506 31.078444 8.164068 0.000117 -0.000559 0.000333 df H 31.509519 31.118688 19.066604 -0.000015 -0.000098 -0.000085 df H 33.693623 28.505777 19.122383 0.000008 0.000151 0.000330 df H 31.404063 28.867038 21.596417 -0.000150 -0.000081 0.000469 df H 21.047102 20.033483 24.494537 -0.000118 -0.000306 -0.000086 df H 22.178265 22.966758 25.764519 -0.000438 -0.000373 -0.000081 df H 24.335486 20.376930 25.244047 0.000198 0.000127 0.000002 df H 31.137758 22.256292 20.996155 -0.000647 -0.000214 0.000294 df H 33.134508 19.668274 21.917924 0.000454 0.000859 -0.000590 df H 29.788873 19.568732 22.552927 -0.000249 -0.000618 0.000982 df H 26.110438 7.742748 21.597343 0.000306 0.000195 0.000054 df H 25.169219 10.912247 22.335130 0.000159 -0.000575 -0.000052 df H 28.381452 9.928375 22.869814 -0.000179 0.000550 -0.000063 df H 26.642616 7.640680 5.219607 0.000563 0.000423 0.000225 df H 28.892513 9.862577 3.971090 -0.000416 0.000441 -0.000158 df H 25.619832 10.723746 4.269015 -0.000266 -0.000226 0.000106 df H 30.809572 22.372902 5.275145 -0.000588 -0.000550 -0.000379 df H 29.468706 19.584553 3.901317 0.000515 -0.000635 -0.000185 df H 32.839615 19.853093 4.255574 0.000286 0.000903 0.000099 df H 23.083067 13.392180 1.995400 -0.000103 -0.000236 -0.000279 df H 20.884879 15.946885 2.150155 0.000254 -0.000371 0.000123 df H 19.952063 13.009844 0.714516 -0.000096 0.000662 -0.000089 df H 19.611830 2.104976 6.097580 0.000096 0.000307 -0.000024 df H 21.554762 0.677880 8.472950 -0.000400 -0.000170 0.000397 df H 23.005438 2.208462 5.818526 0.000354 -0.000511 -0.000077 df H 23.374767 2.449522 20.614719 0.000014 0.000099 0.000006 df H 21.912615 0.630857 18.162165 0.000256 -0.000254 -0.000153 df H 20.028978 1.816377 20.717101 0.000074 -0.000219 -0.000062 df H 21.408289 15.029927 24.895774 -0.000169 0.000092 -0.000194 df H 20.172862 11.959926 25.625204 0.000187 -0.000005 0.000046 df H 18.039823 14.539433 25.075250 -0.000129 -0.000054 0.000059 df binding energy -20.5302197Ha -558.65594eV -12883.165kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.4851713Ha Electrostatic = -4.3045583Ha Exchange-correlation = 7.3144062Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3608185Ha ===================== Total DFT-D energy = -18978.7126298Ha Total Energy Binding E Time Iter Ef -18978.712630Ha -20.5302197Ha 11.1m 16 Df binding energy extrapolated to T=0K -20.5302197 Ha -558.65594 eV Evaluating last optimization step: Predicted energy change = -0.014977 Ha Actual energy change = -0.017082 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.463719 10.439800 9.363708 2 S 6.972314 10.955691 11.128275 3 Au 8.673574 10.556433 4.548626 4 S 7.244040 11.195397 2.759452 5 Au 9.529097 12.954687 6.937358 6 Au 11.797532 14.133080 8.364057 7 Au 7.010775 13.345834 5.506031 8 Au 7.668678 8.027070 6.961109 9 Au 5.487395 9.440511 8.320241 10 Au 8.615138 5.658804 5.563516 11 Au 12.323835 11.840877 6.995589 12 Au 14.407754 10.832227 8.464284 13 Au 11.791439 14.097008 5.538671 14 Au 14.456693 10.782003 5.639306 15 Au 7.218269 11.014569 6.918303 16 S 3.956785 8.055396 9.516070 17 S 16.362590 10.028574 4.379482 18 Au 12.868542 8.844079 7.038218 19 Au 11.160430 10.932112 9.381353 20 S 12.200869 11.892119 11.282388 21 Au 11.417263 10.879425 4.530671 22 S 12.374395 11.702292 2.474959 23 Au 12.742705 6.344607 8.453690 24 S 11.354324 16.208533 4.472191 25 S 11.343839 16.196582 9.479277 26 Au 10.515038 6.980786 7.009222 27 S 14.623933 5.607687 9.749706 28 Au 12.789877 6.344466 5.619061 29 S 14.742719 5.654502 4.411033 30 S 16.327701 9.934253 9.575337 31 Au 8.575856 5.645044 8.388923 32 S 6.850166 4.435042 9.520080 33 S 6.926477 4.468884 4.356929 34 S 6.801044 15.443153 4.360945 35 Au 10.224784 8.355599 9.435341 36 S 10.473638 6.814349 11.216563 37 Au 10.299490 8.357484 4.562113 38 S 10.463798 6.808759 2.772722 39 Au 6.998761 13.362240 8.310811 40 Au 5.566754 9.347601 5.506461 41 S 4.015348 8.092798 4.175384 42 S 6.773587 15.475696 9.416096 43 Au 5.467627 6.296339 9.707338 44 Au 5.544426 6.330355 4.112952 45 Au 9.067872 15.753182 9.664775 46 Au 9.097706 15.739088 4.166914 47 Au 15.394923 7.812175 9.836656 48 Au 15.480911 7.867044 4.253045 49 Au 10.959743 4.732867 3.654162 50 S 11.406983 2.736827 4.732717 51 Au 11.245947 2.613343 7.028445 52 Au 10.805518 4.670776 10.419927 53 S 11.123695 2.659359 9.329847 54 Au 13.867598 13.042215 3.673460 55 S 15.533404 14.183410 4.851658 56 Au 15.533681 14.359642 7.153686 57 Au 13.980960 13.168892 10.586165 58 S 15.610288 14.376348 9.463848 59 Au 5.178923 11.879698 3.540743 60 S 3.220364 12.540223 4.596673 61 Au 3.156778 12.756006 6.889884 62 Au 5.100661 11.982130 10.259068 63 S 3.274519 12.922605 9.186539 64 Au 10.042212 9.921238 6.959158 65 C 3.885308 8.740369 2.466927 66 C 7.545428 3.988903 2.697723 67 C 3.625736 8.753776 11.180404 68 C 7.404588 3.933928 11.194329 69 C 1.746097 13.271165 10.114422 70 C 1.717523 12.931317 3.647920 71 C 7.492669 10.728647 1.014739 72 C 7.730749 11.550968 12.678027 73 C 6.000131 15.294645 11.068324 74 C 12.109858 16.228027 11.145508 75 C 12.239037 16.407475 2.876586 76 C 6.042631 15.244967 2.702769 77 C 11.037102 12.781152 1.795559 78 C 16.539452 15.435241 3.989825 79 C 16.811686 15.412659 10.357690 80 C 11.982730 11.300481 12.990823 81 C 16.537547 10.688968 11.232736 82 C 14.138500 5.146013 11.455095 83 C 14.378434 5.101908 2.701548 84 C 16.402710 10.751644 2.693011 85 C 11.155785 7.347256 1.172096 86 C 11.325852 1.190469 3.773586 87 C 11.457766 1.164544 10.313118 88 C 10.508916 7.248970 12.987165 89 H 3.557499 7.920789 1.814594 90 H 4.842821 9.144088 2.123048 91 H 3.127545 9.533538 2.480193 92 H 6.813971 3.290950 2.267620 93 H 8.513855 3.492068 2.833256 94 H 7.676823 4.860282 2.048266 95 H 4.509850 8.687592 11.825288 96 H 2.786568 8.193345 11.612956 97 H 3.351926 9.807067 11.046166 98 H 8.381500 3.446242 11.089332 99 H 6.665806 3.221767 11.589479 100 H 7.500037 4.797422 11.860967 101 H 1.976015 13.147614 11.178921 102 H 0.942610 12.581752 9.827432 103 H 1.451259 14.308513 9.915350 104 H 0.905479 12.262553 3.956631 105 H 1.949649 12.773753 2.588559 106 H 1.436559 13.978700 3.813619 107 H 6.771177 9.964743 0.697030 108 H 8.507682 10.319158 0.942797 109 H 7.407153 11.624596 0.390025 110 H 8.557428 12.245536 12.479076 111 H 8.097249 10.661949 13.205526 112 H 6.958903 12.052298 13.273667 113 H 6.676196 14.805156 11.776596 114 H 5.092892 14.690194 10.939021 115 H 5.736160 16.299705 11.423836 116 H 12.027150 17.253353 11.530357 117 H 13.165101 15.952446 11.026746 118 H 11.622453 15.522872 11.827092 119 H 12.173273 17.466514 2.592856 120 H 11.822464 15.793161 2.072076 121 H 13.286394 16.128897 3.046095 122 H 5.131013 14.645964 2.830250 123 H 6.719209 14.741368 2.004303 124 H 5.790320 16.248487 2.335776 125 H 10.989830 12.584993 0.715361 126 H 11.264453 13.832782 1.974501 127 H 10.083015 12.534658 2.276055 128 H 16.347860 15.333974 2.915945 129 H 17.595740 15.227058 4.201342 130 H 16.274584 16.446004 4.320239 131 H 16.674119 16.467300 10.089613 132 H 17.829897 15.084608 10.119129 133 H 16.618314 15.275779 11.428332 134 H 11.137647 10.601263 12.961951 135 H 11.736233 12.153485 13.633996 136 H 12.877785 10.783007 13.358574 137 H 16.477392 11.777523 11.110687 138 H 17.534027 10.408002 11.598466 139 H 15.763593 10.355327 11.934495 140 H 13.817049 4.097286 11.428822 141 H 13.318977 5.774512 11.819242 142 H 15.018818 5.253870 12.102185 143 H 14.098665 4.043274 2.762097 144 H 15.289260 5.219051 2.101410 145 H 13.557431 5.674762 2.259065 146 H 16.303724 11.839230 2.791487 147 H 15.594168 10.363699 2.064488 148 H 17.377976 10.505804 2.251953 149 H 12.215033 7.086836 1.055920 150 H 11.051802 8.438728 1.137813 151 H 10.558177 6.884513 0.378105 152 H 10.378134 1.113905 3.226701 153 H 11.406289 0.358718 4.483692 154 H 12.173954 1.168668 3.079031 155 H 12.369394 1.296231 10.908840 156 H 11.595656 0.333835 9.611004 157 H 10.598879 0.961185 10.963018 158 H 11.328779 7.953495 13.174276 159 H 10.675019 6.328920 13.560274 160 H 9.546263 7.693936 13.269251 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.014391 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.776089 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -18978.7126298 -0.0170820 0.007651 0.315424 Step 23 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.170820E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.765148E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.315424E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.343703Ha -20.1612929Ha 1.45E-02 11.1m 1 Ef -18978.361538Ha -20.1791283Ha 1.13E-02 11.1m 2 Ef -18978.368831Ha -20.1864206Ha 2.44E-03 11.1m 3 Ef -18978.368329Ha -20.1859185Ha 1.25E-03 11.2m 4 Ef -18978.368112Ha -20.1857023Ha 4.95E-04 11.2m 5 Ef -18978.368096Ha -20.1856858Ha 2.37E-04 11.2m 6 Ef -18978.368098Ha -20.1856881Ha 1.00E-04 11.2m 7 Ef -18978.368099Ha -20.1856891Ha 5.43E-05 11.2m 8 Ef -18978.368100Ha -20.1856903Ha 2.67E-05 11.3m 9 Ef -18978.368101Ha -20.1856914Ha 1.25E-05 11.3m 10 Ef -18978.368103Ha -20.1856926Ha 6.85E-06 11.3m 11 Ef -18978.368103Ha -20.1856933Ha 3.57E-06 11.3m 12 Ef -18978.368104Ha -20.1856938Ha 2.04E-06 11.3m 13 Ef -18978.368104Ha -20.1856941Ha 1.08E-06 11.4m 14 Ef -18978.368104Ha -20.1856942Ha 6.61E-07 11.4m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15624Ha -4.251eV Energy of Lowest Unoccupied Molecular Orbital: -0.12228Ha -3.327eV 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 15.961863 19.705824 17.683109 0.001886 -0.003228 0.001997 df S 13.144326 20.651844 21.030250 0.005091 0.016903 -0.008871 df Au 16.382875 19.969681 8.589426 0.002151 0.001096 0.000612 df S 13.687887 21.194785 5.206730 -0.005788 -0.012547 0.001815 df Au 17.991100 24.474706 13.106233 -0.000177 0.005955 0.000402 df Au 22.280336 26.714642 15.808568 0.005489 -0.000019 0.000436 df Au 13.226803 25.230108 10.399774 -0.005385 -0.002675 -0.001322 df Au 14.488925 15.165432 13.143065 -0.004389 -0.003603 -0.000665 df Au 10.350107 17.833164 15.712049 -0.002846 0.004749 0.001392 df Au 16.275421 10.682611 10.501112 0.003771 -0.002848 -0.001602 df Au 23.263810 22.373733 13.218746 -0.003495 -0.001843 -0.000129 df Au 27.209433 20.462815 15.998668 0.002723 0.004202 0.000717 df Au 22.261186 26.656307 10.476441 0.004505 0.000026 0.000578 df Au 27.308030 20.360004 10.655155 0.001324 0.005667 0.001871 df Au 13.634563 20.808797 13.064813 0.002961 -0.002155 0.000483 df S 7.458562 15.222886 17.985796 0.004108 -0.004563 -0.000574 df S 30.915991 18.906384 8.279017 -0.001447 -0.002146 -0.001281 df Au 24.299611 16.717792 13.297853 0.005507 -0.001574 -0.000483 df Au 21.062401 20.667423 17.719108 -0.002837 0.002515 0.000388 df S 23.009030 22.482208 21.323141 0.010232 -0.011619 -0.002289 df Au 21.577349 20.559627 8.560990 -0.003140 0.000961 -0.001674 df S 23.273941 22.145869 4.634591 -0.000541 -0.000102 0.002468 df Au 24.082665 12.003592 15.967458 -0.002676 -0.001643 -0.000199 df S 21.449973 30.685682 8.517576 -0.004476 -0.000558 -0.001107 df S 21.435349 30.616855 17.921444 -0.005672 -0.001356 -0.000866 df Au 19.862682 13.197787 13.235740 -0.001754 0.002955 0.001971 df S 27.624390 10.570787 18.428469 -0.000033 0.002733 -0.000909 df Au 24.180884 12.004307 10.616624 -0.000704 -0.002777 0.000446 df S 27.849135 10.606061 8.345127 -0.003029 0.001345 -0.000798 df S 30.854230 18.766267 18.074128 -0.001334 -0.004034 -0.000797 df Au 16.200935 10.655216 15.839832 0.004143 -0.003848 0.000957 df S 12.942312 8.349616 17.973753 -0.003337 0.004309 -0.000063 df S 13.096635 8.428153 8.205332 -0.003519 0.002987 0.000230 df S 12.813118 29.204420 8.246523 0.005217 0.000776 0.000521 df Au 19.308281 15.781937 17.821218 -0.001213 0.000322 -0.000641 df S 19.777096 12.866489 21.187335 0.003851 0.000383 0.000041 df Au 19.435709 15.791132 8.613762 -0.004007 0.002439 -0.000963 df S 19.731163 12.862832 5.229231 0.017472 0.000619 0.007516 df Au 13.207210 25.250688 15.702922 -0.006156 -0.000822 0.000474 df Au 10.512023 17.644908 10.395615 -0.002011 0.002127 0.000914 df S 7.569723 15.285918 7.865785 0.002942 -0.000447 -0.000942 df S 12.762911 29.257071 17.781824 0.004765 -0.000356 0.000293 df Au 10.290569 11.857248 18.233610 -0.000591 -0.000187 0.001015 df Au 10.434179 11.924039 7.832086 -0.000637 -0.000276 -0.001435 df Au 17.111320 29.817545 18.151402 -0.000228 0.000274 0.001375 df Au 17.164110 29.814724 8.006183 -0.000251 0.000153 0.000012 df Au 29.124592 14.730290 18.496031 0.000234 0.000281 0.002453 df Au 29.300513 14.786188 8.150524 0.001095 -0.000512 -0.000375 df Au 20.727692 8.970505 6.945615 -0.000136 -0.001584 -0.003158 df S 21.647194 5.200015 8.952366 -0.015028 -0.000153 0.001494 df Au 21.299920 4.941891 13.284962 0.002938 -0.001167 0.000380 df Au 20.417339 8.814913 19.680177 -0.002400 -0.000296 0.000265 df S 21.028699 5.012447 17.630764 0.006206 0.001682 -0.000064 df Au 26.164050 24.599948 6.921712 0.004742 -0.005184 -0.002865 df S 29.376407 26.661264 9.153620 -0.007580 0.008339 0.001548 df Au 29.346190 27.066529 13.499402 0.001812 -0.004046 0.000611 df Au 26.388293 24.869114 19.991340 -0.001904 0.002565 0.001387 df S 29.480194 27.127678 17.868053 -0.001958 0.003601 -0.000726 df Au 9.775239 22.461542 6.691082 0.001592 0.004010 -0.000543 df S 6.071064 23.690820 8.691899 0.000161 0.002362 0.000100 df Au 5.973337 24.153839 13.020647 0.000943 0.003913 -0.000541 df Au 9.659271 22.651413 19.341326 -0.000921 0.001164 0.003681 df S 6.233980 24.521684 17.354684 -0.003882 -0.012824 -0.001337 df Au 18.963874 18.748586 13.145608 -0.000202 -0.000973 -0.001187 df C 7.486672 16.438411 4.600982 -0.000314 0.000481 0.000524 df C 14.263456 7.682272 5.024248 0.001502 0.000097 0.000786 df C 7.013940 16.485411 21.187025 -0.002042 0.001769 -0.001084 df C 13.971456 7.585686 21.194331 0.001661 -0.000398 -0.001887 df C 3.332043 25.083901 19.120077 0.002231 0.005732 0.000173 df C 3.225913 24.421219 6.904364 -0.000570 -0.002175 0.000192 df C 14.135552 20.202193 1.937137 0.002323 0.005917 -0.001563 df C 14.686646 22.010080 23.801989 -0.001887 -0.009196 0.003986 df C 11.477279 28.848989 20.974692 -0.000537 0.000072 -0.000275 df C 22.742118 30.561435 21.133246 0.001259 0.000033 -0.001122 df C 23.034470 31.055906 5.455182 -0.000209 -0.000128 0.000235 df C 11.551219 28.775364 5.045460 -0.000836 -0.000027 0.000142 df C 20.745959 24.240244 3.450139 0.000803 0.001644 -0.000387 df C 31.223875 29.079378 7.537052 0.003297 -0.002834 -0.000122 df C 31.709814 29.125845 19.565249 0.001714 -0.002160 -0.000017 df C 22.658319 21.262547 24.522382 -0.004459 0.005268 0.001283 df C 31.139131 20.088691 21.265314 0.000749 0.000391 -0.001490 df C 26.682725 9.864596 21.685998 -0.000699 -0.001294 -0.001172 df C 27.185087 9.731395 5.057560 0.000710 -0.000347 -0.000838 df C 30.863669 20.140701 5.035950 0.000884 0.001735 0.001124 df C 21.243925 13.933776 2.317644 -0.007190 -0.000927 -0.003097 df C 21.329094 2.286368 7.145230 0.006846 0.001148 -0.000848 df C 21.715954 2.209482 19.501973 -0.003268 -0.000318 0.000533 df C 19.868323 13.679130 24.535643 -0.001462 0.000140 0.000055 df H 6.862944 14.880280 3.381914 0.000097 -0.000245 -0.000144 df H 9.344913 17.121630 4.007855 -0.000313 0.000047 0.000706 df H 6.107372 17.984896 4.528799 -0.000435 -0.000785 -0.000299 df H 12.891752 6.385787 4.159307 -0.000362 -0.000866 0.000671 df H 16.106302 6.755031 5.232931 -0.000021 0.001062 -0.000328 df H 14.492939 9.383295 3.870926 -0.000394 -0.000634 -0.000235 df H 8.746122 16.321339 22.313210 0.001114 -0.000855 0.000886 df H 5.460760 15.428605 22.067897 -0.000673 0.000421 -0.000593 df H 6.507477 18.485495 20.996381 0.000897 -0.000705 -0.000071 df H 15.831182 6.677214 21.063694 0.000056 0.000884 0.000381 df H 12.585947 6.266393 22.006548 -0.000171 -0.001401 0.000300 df H 14.124681 9.285625 22.364647 -0.000501 -0.000159 0.000273 df H 3.774037 24.829267 21.127831 0.000015 -0.000292 0.000156 df H 1.836888 23.762114 18.560347 -0.000019 0.000056 -0.000123 df H 2.741114 27.039513 18.772271 -0.000027 0.000251 0.000382 df H 1.693707 23.163357 7.504382 -0.000102 0.000192 -0.000001 df H 3.655799 24.110677 4.902779 0.000097 0.000234 0.000155 df H 2.699047 26.403406 7.206837 0.000300 0.000101 0.000324 df H 12.768276 18.744893 1.380798 -0.000315 -0.000123 0.000257 df H 16.051971 19.421529 1.817300 -0.000348 -0.000007 -0.000163 df H 13.972259 21.860593 0.707903 0.000420 -0.000656 0.000323 df H 16.216797 23.303560 23.266612 -0.000224 -0.000333 0.000548 df H 15.442315 20.415029 24.887708 -0.000190 0.000158 0.000019 df H 13.266224 23.022765 24.920237 0.000064 0.000743 -0.000728 df H 12.836452 27.916034 22.223223 -0.000009 0.000857 -0.000495 df H 9.762949 27.692653 20.804378 0.000115 -0.000943 -0.000511 df H 10.995716 30.728966 21.708986 -0.000929 -0.000154 -0.000220 df H 22.571738 32.475710 21.917128 0.000800 0.000325 -0.000086 df H 24.739549 30.027053 20.980160 -0.000362 -0.000634 0.000092 df H 21.756577 29.195443 22.335964 -0.000343 0.000771 0.000469 df H 22.904433 33.058273 4.923614 0.000064 0.000108 -0.000245 df H 22.200709 29.904261 3.953436 0.000701 0.000953 -0.000499 df H 25.019909 30.520568 5.719627 -0.000409 -0.000330 -0.000128 df H 9.831748 27.624853 5.211991 -0.000045 -0.000927 0.000301 df H 12.906536 27.822463 3.806457 -0.000245 0.001081 -0.000348 df H 11.089426 30.656976 4.303187 -0.000602 -0.000010 0.000442 df H 20.609596 23.910473 1.404468 0.000038 0.000004 -0.000483 df H 21.208199 26.214020 3.815758 -0.000396 -0.001024 -0.000602 df H 18.956441 23.776380 4.385989 0.000122 -0.000045 0.000678 df H 30.855485 28.904494 5.507669 -0.000200 0.000302 0.000504 df H 33.226820 28.707955 7.923993 0.000515 -0.000479 -0.000169 df H 30.700532 30.975316 8.183988 0.000215 -0.000622 0.000308 df H 31.434216 31.112796 19.042177 -0.000064 -0.000065 -0.000113 df H 33.644267 28.522056 19.138560 -0.000071 0.000206 0.000399 df H 31.325660 28.878742 21.586708 -0.000244 -0.000031 0.000593 df H 21.062912 19.939632 24.456520 -0.000164 -0.000320 -0.000062 df H 22.209168 22.839514 25.788923 -0.000713 -0.000253 -0.000281 df H 24.363330 20.269465 25.161987 0.000312 0.000073 0.000025 df H 31.015632 22.152294 21.102380 -0.000655 -0.000185 0.000326 df H 33.002926 19.548966 21.999890 0.000468 0.000995 -0.000700 df H 29.639414 19.406039 22.523190 -0.000472 -0.000774 0.001124 df H 26.006685 7.905271 21.727819 0.000260 0.000508 0.000492 df H 25.178670 11.131677 22.326852 0.000037 -0.000758 -0.000009 df H 28.356007 10.061292 22.897142 -0.000128 0.000536 -0.000083 df H 26.576132 7.750422 5.067757 0.000552 0.000412 0.000130 df H 28.939148 9.931283 3.971730 -0.000376 0.000418 0.000042 df H 25.701845 10.913929 4.237602 -0.000114 -0.000195 0.000109 df H 30.655350 22.200233 5.137541 -0.000445 -0.000507 -0.000771 df H 29.302158 19.341834 3.936886 0.000241 -0.000549 -0.000127 df H 32.680210 19.663795 4.152557 0.000349 0.001008 -0.000155 df H 23.257377 13.455098 2.215296 -0.000017 -0.000106 -0.000826 df H 21.043245 15.996046 2.265563 0.000416 -0.000451 0.000179 df H 20.218258 13.071925 0.737644 -0.000155 0.000545 0.000166 df H 19.502596 2.199414 6.168870 0.000137 0.000258 -0.000080 df H 21.473145 0.707652 8.480301 -0.000421 -0.000204 0.000514 df H 22.888673 2.199369 5.784823 0.000206 -0.000560 0.000256 df H 23.437324 2.492803 20.622229 0.000078 0.000170 -0.000034 df H 21.999454 0.636488 18.183358 0.000349 -0.000329 -0.000195 df H 20.101758 1.806837 20.735783 0.000111 -0.000232 -0.000114 df H 21.423173 15.004794 24.885522 -0.000202 0.000101 -0.000220 df H 20.183182 11.935428 25.610563 0.000197 -0.000061 0.000078 df H 18.054889 14.523624 25.082393 -0.000151 -0.000039 0.000069 df binding energy -20.5470111Ha -559.11286eV -12893.702kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.9735321Ha Electrostatic = -3.8274242Ha Exchange-correlation = 7.3093398Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3613169Ha ===================== Total DFT-D energy = -18978.7294212Ha Total Energy Binding E Time Iter Ef -18978.729421Ha -20.5470111Ha 11.5m 16 Df binding energy extrapolated to T=0K -20.5470111 Ha -559.11286 eV Evaluating last optimization step: Predicted energy change = -0.014391 Ha Actual energy change = -0.016791 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.446654 10.427873 9.357498 2 S 6.955678 10.928485 11.128729 3 Au 8.669444 10.567500 4.545329 4 S 7.243318 11.215797 2.755283 5 Au 9.520480 12.951457 6.935520 6 Au 11.790246 14.136780 8.365534 7 Au 6.999323 13.351198 5.503323 8 Au 7.667209 8.025201 6.955010 9 Au 5.477041 9.436904 8.314458 10 Au 8.612582 5.652994 5.556949 11 Au 12.310678 11.839669 6.995059 12 Au 14.398612 10.828455 8.466131 13 Au 11.780112 14.105910 5.543894 14 Au 14.450787 10.774050 5.638465 15 Au 7.215100 11.011541 6.913601 16 S 3.946901 8.055604 9.517673 17 S 16.360038 10.004827 4.381067 18 Au 12.858800 8.846674 7.036921 19 Au 11.145743 10.936729 9.376548 20 S 12.175854 11.897072 11.283720 21 Au 11.418241 10.879686 4.530281 22 S 12.316039 11.719089 2.452520 23 Au 12.743998 6.352027 8.449615 24 S 11.350837 16.238164 4.507307 25 S 11.343098 16.201742 9.483620 26 Au 10.510879 6.983968 7.004052 27 S 14.618198 5.593819 9.751926 28 Au 12.795973 6.352406 5.618075 29 S 14.737128 5.612486 4.416051 30 S 16.327356 9.930681 9.564417 31 Au 8.573165 5.638498 8.382078 32 S 6.848777 4.418427 9.511301 33 S 6.930441 4.459987 4.342074 34 S 6.780410 15.454314 4.363872 35 Au 10.217502 8.351442 9.430583 36 S 10.465589 6.808653 11.211855 37 Au 10.284934 8.356307 4.558206 38 S 10.441282 6.806718 2.767190 39 Au 6.988955 13.362088 8.309628 40 Au 5.562723 9.337283 5.501123 41 S 4.005725 8.088960 4.162394 42 S 6.753842 15.482175 9.409736 43 Au 5.445534 6.274585 9.648811 44 Au 5.521530 6.309930 4.144561 45 Au 9.054921 15.778765 9.605308 46 Au 9.082856 15.777272 4.236690 47 Au 15.412070 7.794934 9.787678 48 Au 15.505164 7.824514 4.313071 49 Au 10.968622 4.746987 3.675461 50 S 11.455202 2.751729 4.737388 51 Au 11.271432 2.615136 7.030099 52 Au 10.804391 4.664651 10.414301 53 S 11.127908 2.652473 9.329798 54 Au 13.845419 13.017732 3.662812 55 S 15.545325 14.108533 4.843887 56 Au 15.529335 14.322990 7.143576 57 Au 13.964083 13.160168 10.578962 58 S 15.600247 14.355349 9.455366 59 Au 5.172834 11.886136 3.540768 60 S 3.212669 12.536642 4.599555 61 Au 3.160954 12.781661 6.890230 62 Au 5.111466 11.986611 10.234989 63 S 3.298880 12.976316 9.183703 64 Au 10.035250 9.921324 6.956356 65 C 3.961776 8.698833 2.434735 66 C 7.547896 4.065283 2.658718 67 C 3.711617 8.723704 11.211691 68 C 7.393376 4.014172 11.215557 69 C 1.763241 13.273829 10.117909 70 C 1.707080 12.923152 3.653632 71 C 7.480212 10.690540 1.025089 72 C 7.771838 11.647233 12.595470 73 C 6.073514 15.266228 11.099329 74 C 12.034611 16.172415 11.183232 75 C 12.189317 16.434078 2.886758 76 C 6.112642 15.227267 2.669943 77 C 10.978289 12.827385 1.825735 78 C 16.522963 15.388144 3.988436 79 C 16.780111 15.412733 10.353484 80 C 11.990266 11.251655 12.976686 81 C 16.478118 10.630477 11.253119 82 C 14.119890 5.220119 11.475736 83 C 14.385728 5.149633 2.676346 84 C 16.332350 10.658000 2.664910 85 C 11.241801 7.373436 1.226444 86 C 11.286870 1.209894 3.781093 87 C 11.491588 1.169207 10.319999 88 C 10.513864 7.238684 12.983703 89 H 3.631713 7.874305 1.789632 90 H 4.945115 9.060376 2.120865 91 H 3.231882 9.517197 2.396537 92 H 6.822021 3.379213 2.201011 93 H 8.523088 3.574609 2.769148 94 H 7.669333 4.965426 2.048406 95 H 4.628248 8.636881 11.807642 96 H 2.889710 8.164466 11.677828 97 H 3.443609 9.782103 11.110806 98 H 8.377501 3.533429 11.146427 99 H 6.660196 3.316032 11.645363 100 H 7.474459 4.913741 11.834862 101 H 1.997135 13.139082 11.180367 102 H 0.972039 12.574369 9.821713 103 H 1.450535 14.308694 9.933858 104 H 0.896271 12.257521 3.971148 105 H 1.934566 12.758821 2.594439 106 H 1.428274 13.972081 3.813694 107 H 6.756680 9.919370 0.730687 108 H 8.494337 10.277430 0.961674 109 H 7.393801 11.568128 0.374606 110 H 8.581560 12.331713 12.312161 111 H 8.171721 10.803168 13.170008 112 H 7.020183 12.183123 13.187221 113 H 6.792758 14.772529 11.760023 114 H 5.166330 14.654321 11.009203 115 H 5.818682 16.261069 11.487901 116 H 11.944449 17.185406 11.598045 117 H 13.091606 15.889632 11.102223 118 H 11.513085 15.449563 11.819683 119 H 12.120504 17.493685 2.605464 120 H 11.748109 15.824653 2.092068 121 H 13.239966 16.150789 3.026696 122 H 5.202737 14.618443 2.758067 123 H 6.829845 14.723013 2.014291 124 H 5.868272 16.222973 2.277149 125 H 10.906128 12.652878 0.743213 126 H 11.222896 13.871862 2.019212 127 H 10.031317 12.581918 2.320966 128 H 16.328019 15.295599 2.914533 129 H 17.582876 15.191596 4.193197 130 H 16.246022 16.391431 4.330780 131 H 16.634271 16.464183 10.076686 132 H 17.803779 15.093222 10.127690 133 H 16.576825 15.281972 11.423194 134 H 11.146013 10.551599 12.941833 135 H 11.752586 12.086150 13.646910 136 H 12.892519 10.726139 13.315150 137 H 16.412765 11.722489 11.166899 138 H 17.464396 10.344867 11.641840 139 H 15.684503 10.269233 11.918759 140 H 13.762145 4.183289 11.497867 141 H 13.323979 5.890630 11.814861 142 H 15.005353 5.324207 12.116646 143 H 14.063483 4.101347 2.681742 144 H 15.313937 5.255409 2.101749 145 H 13.600831 5.775403 2.242442 146 H 16.222113 11.747857 2.718670 147 H 15.506034 10.235258 2.083310 148 H 17.293622 10.405632 2.197439 149 H 12.307274 7.120131 1.172284 150 H 11.135606 8.464743 1.198885 151 H 10.699041 6.917365 0.390344 152 H 10.320329 1.163880 3.264425 153 H 11.363099 0.374473 4.487582 154 H 12.112164 1.163856 3.061196 155 H 12.402498 1.319134 10.912814 156 H 11.641610 0.336815 9.622219 157 H 10.637392 0.956137 10.972904 158 H 11.336655 7.940195 13.168851 159 H 10.680480 6.315956 13.552527 160 H 9.554236 7.685571 13.273031 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.014218 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.762466 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -18978.7294212 -0.0167914 0.008727 0.355536 Step 24 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.167914E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.872717E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.355536E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.359586Ha -20.1771759Ha 1.46E-02 11.5m 1 Ef -18978.377025Ha -20.1946149Ha 1.14E-02 11.6m 2 Ef -18978.384386Ha -20.2019757Ha 2.43E-03 11.6m 3 Ef -18978.383884Ha -20.2014740Ha 1.23E-03 11.6m 4 Ef -18978.383678Ha -20.2012679Ha 5.08E-04 11.6m 5 Ef -18978.383659Ha -20.2012494Ha 2.42E-04 11.6m 6 Ef -18978.383662Ha -20.2012519Ha 1.01E-04 11.7m 7 Ef -18978.383663Ha -20.2012529Ha 5.45E-05 11.7m 8 Ef -18978.383664Ha -20.2012543Ha 2.69E-05 11.7m 9 Ef -18978.383665Ha -20.2012553Ha 1.25E-05 11.7m 10 Ef -18978.383667Ha -20.2012565Ha 6.73E-06 11.7m 11 Ef -18978.383667Ha -20.2012572Ha 3.49E-06 11.7m 12 Ef -18978.383668Ha -20.2012575Ha 2.01E-06 11.8m 13 Ef -18978.383668Ha -20.2012578Ha 1.06E-06 11.8m 14 Ef -18978.383668Ha -20.2012579Ha 6.58E-07 11.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15675Ha -4.265eV Energy of Lowest Unoccupied Molecular Orbital: -0.12261Ha -3.337eV 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 15.927580 19.685223 17.673071 0.002068 -0.002392 0.002309 df S 13.115911 20.599766 21.039439 0.003671 0.014357 -0.009521 df Au 16.373608 19.994162 8.582488 0.002041 0.001404 0.000675 df S 13.688004 21.236816 5.195889 -0.006242 -0.013728 0.002297 df Au 17.973404 24.470126 13.102512 -0.000052 0.005715 0.000440 df Au 22.264157 26.722911 15.812628 0.005570 0.000343 0.000654 df Au 13.205128 25.242205 10.393750 -0.005726 -0.002436 -0.001870 df Au 14.486140 15.164113 13.131562 -0.004163 -0.003367 -0.000726 df Au 10.330250 17.826675 15.701420 -0.003229 0.004558 0.001621 df Au 16.270368 10.674534 10.488122 0.003636 -0.003108 -0.001950 df Au 23.236282 22.373010 13.217873 -0.004629 -0.002602 -0.000023 df Au 27.189015 20.457552 16.002045 0.002925 0.004048 0.001289 df Au 22.236406 26.674600 10.485992 0.004111 0.000144 0.000843 df Au 27.294103 20.345236 10.653425 0.001527 0.005928 0.001843 df Au 13.628310 20.804866 13.055992 0.004258 -0.002688 0.000662 df S 7.437889 15.221065 17.985768 0.003318 -0.003628 -0.000803 df S 30.908021 18.862496 8.281962 -0.000426 -0.001368 -0.001255 df Au 24.279196 16.725231 13.295326 0.005542 -0.001519 -0.000411 df Au 21.032528 20.679513 17.710266 -0.002392 0.003118 -0.000064 df S 22.959537 22.496188 21.325356 0.011345 -0.012797 -0.002838 df Au 21.578456 20.562763 8.560765 -0.002447 0.001686 -0.001275 df S 23.171149 22.178531 4.598257 -0.001711 -0.000434 0.002006 df Au 24.085434 12.021522 15.959565 -0.002688 -0.001361 -0.000632 df S 21.440507 30.743033 8.585512 -0.003503 0.000003 -0.001590 df S 21.431477 30.626518 17.933344 -0.005064 -0.000888 -0.001217 df Au 19.854129 13.207060 13.225958 -0.002023 0.003741 0.002183 df S 27.613504 10.548451 18.432465 0.000288 0.001804 -0.000463 df Au 24.193443 12.022876 10.616279 -0.000565 -0.002754 0.000866 df S 27.841975 10.531099 8.362107 -0.003504 0.000190 -0.001220 df S 30.849913 18.761866 18.054490 -0.000834 -0.003535 -0.001353 df Au 16.195030 10.645991 15.827059 0.004249 -0.003950 0.001170 df S 12.939009 8.321459 17.957458 -0.003292 0.003054 -0.000500 df S 13.103948 8.414136 8.176604 -0.003409 0.002282 0.000671 df S 12.775274 29.225577 8.247327 0.004079 0.000985 0.000330 df Au 19.293277 15.776730 17.813211 -0.001546 -0.000115 -0.000864 df S 19.760303 12.860163 21.180869 0.004262 0.000526 0.000112 df Au 19.404880 15.791536 8.605080 -0.003510 0.002203 -0.001166 df S 19.684908 12.867760 5.211804 0.015866 -0.000234 0.008000 df Au 13.189265 25.252058 15.701350 -0.006881 -0.000938 0.001229 df Au 10.504539 17.625790 10.386013 -0.002109 0.002069 0.000926 df S 7.552239 15.277777 7.842300 0.001777 -0.000039 -0.000976 df S 12.727565 29.269242 17.774950 0.003690 0.000099 0.000150 df Au 10.244920 11.815238 18.124798 -0.000873 -0.000462 0.000998 df Au 10.392331 11.886509 7.885272 -0.000829 -0.000574 -0.001505 df Au 17.086923 29.869444 18.043151 -0.000274 0.000661 0.001058 df Au 17.134441 29.885726 8.132136 -0.000461 0.000509 0.000651 df Au 29.155139 14.700659 18.407392 0.000636 0.000288 0.002237 df Au 29.343442 14.709798 8.259296 0.001611 -0.000762 0.000099 df Au 20.743462 9.010957 6.986328 0.000587 -0.002025 -0.003193 df S 21.744936 5.243066 8.959203 -0.016287 0.000863 0.001934 df Au 21.353170 4.962654 13.285876 0.003022 -0.001799 0.000399 df Au 20.415130 8.808293 19.671760 -0.002875 -0.000771 0.000131 df S 21.037512 5.007384 17.628179 0.007499 0.002214 -0.000150 df Au 26.120785 24.564503 6.906230 0.005578 -0.005548 -0.003332 df S 29.402727 26.522145 9.138841 -0.008355 0.008721 0.002198 df Au 29.340364 26.999766 13.479270 0.002488 -0.004080 0.000496 df Au 26.356618 24.851887 19.974530 -0.001826 0.002989 0.001577 df S 29.465021 27.083881 17.851252 -0.002631 0.003975 -0.000903 df Au 9.765454 22.475040 6.690021 0.001435 0.004474 -0.000575 df S 6.060532 23.682957 8.701045 0.000406 0.003306 0.000135 df Au 5.988011 24.201248 13.024808 0.000819 0.004182 -0.000617 df Au 9.685578 22.654584 19.294925 -0.000372 0.002679 0.003857 df S 6.288546 24.622610 17.352088 -0.004006 -0.014213 -0.001543 df Au 18.949296 18.751161 13.140621 -0.000137 -0.000902 -0.000950 df C 7.615724 16.358622 4.550073 0.000695 0.000285 0.000134 df C 14.256239 7.820096 4.955728 0.001048 0.000629 -0.000096 df C 7.158522 16.411547 21.235439 -0.001667 0.001526 -0.000636 df C 13.938116 7.731932 21.225846 0.001254 0.000057 -0.001795 df C 3.370488 25.075761 19.124347 0.002302 0.006054 0.000200 df C 3.212588 24.414577 6.918782 -0.000815 -0.002909 0.000207 df C 14.112986 20.126292 1.960394 0.002360 0.006101 -0.001496 df C 14.767150 22.193403 23.619429 -0.000997 -0.007974 0.003715 df C 11.625121 28.795292 21.028981 -0.000107 -0.000054 -0.000034 df C 22.590574 30.456068 21.199789 0.001050 -0.000144 -0.000291 df C 22.942151 31.108282 5.481599 -0.000586 -0.000364 0.000123 df C 11.687234 28.740122 4.989393 -0.000638 -0.000317 -0.000174 df C 20.644035 24.317709 3.501036 0.001122 0.002004 -0.000391 df C 31.190556 28.995548 7.535180 0.003401 -0.002975 -0.000136 df C 31.653011 29.121054 19.556834 0.002179 -0.002532 0.000128 df C 22.674927 21.166004 24.487332 -0.005269 0.005765 0.001511 df C 31.037238 19.987351 21.293480 0.000377 -0.000431 -0.001500 df C 26.660110 9.996444 21.717216 -0.001546 -0.000508 -0.000957 df C 27.215635 9.795600 5.031463 0.000612 0.000333 -0.001191 df C 30.731207 19.966412 4.994153 0.000781 0.001206 0.000842 df C 21.397842 13.997539 2.432525 -0.005883 -0.000461 -0.003339 df C 21.241754 2.342648 7.168788 0.007620 0.000799 -0.001173 df C 21.788225 2.226467 19.508139 -0.003885 -0.000555 0.000655 df C 19.876620 13.664763 24.531180 -0.001564 0.000187 0.000113 df H 6.984387 14.792832 3.344571 0.000062 -0.000281 -0.000139 df H 9.512551 16.968373 4.006021 -0.000744 0.000022 0.000515 df H 6.288938 17.944623 4.395502 -0.000331 -0.000984 -0.000014 df H 12.889356 6.548016 4.047747 -0.000417 -0.000916 0.000813 df H 16.111298 6.904474 5.111754 0.000220 0.001125 -0.000067 df H 14.462973 9.570905 3.876346 -0.000158 -0.000667 -0.000135 df H 8.942026 16.206189 22.270699 0.001122 -0.000748 0.000558 df H 5.639768 15.349727 22.168577 -0.000627 0.000499 -0.000205 df H 6.663611 18.419525 21.115859 0.000971 -0.000857 -0.000295 df H 15.809872 6.838896 21.167282 0.000360 0.000753 0.000421 df H 12.558470 6.442354 22.093553 0.000082 -0.001368 0.000547 df H 14.061487 9.491864 22.306505 -0.000631 -0.000074 0.000240 df H 3.817250 24.797087 21.128174 0.000065 -0.000344 0.000184 df H 1.904796 23.732371 18.540063 -0.000076 0.000120 -0.000125 df H 2.739843 27.024224 18.807967 0.000168 0.000349 0.000380 df H 1.679792 23.164566 7.531824 -0.000054 0.000301 0.000014 df H 3.633845 24.093484 4.917283 0.000117 0.000305 0.000190 df H 2.692991 26.400078 7.213050 0.000389 0.000167 0.000356 df H 12.740724 18.655492 1.454787 -0.000332 -0.000072 -0.000004 df H 16.027555 19.338392 1.858757 -0.000326 0.000065 -0.000190 df H 13.946837 21.744459 0.677778 0.000536 -0.000505 0.000129 df H 16.254459 23.452151 22.911076 -0.000019 -0.000320 0.000247 df H 15.595282 20.697181 24.790272 -0.000559 0.000106 0.000127 df H 13.388558 23.276327 24.725788 -0.000151 0.000670 -0.000588 df H 13.065723 27.856101 22.176405 0.000375 0.000665 -0.000731 df H 9.915122 27.623483 20.938422 -0.000007 -0.000713 -0.000449 df H 11.167020 30.654440 21.828090 -0.000992 -0.000394 -0.000153 df H 22.401544 32.345926 22.038052 0.000870 0.000361 -0.000120 df H 24.588116 29.905711 21.122461 -0.000455 -0.000551 0.000056 df H 21.542198 29.059532 22.310979 -0.000329 0.000498 0.000191 df H 22.806951 33.111495 4.953959 -0.000008 0.000112 -0.000342 df H 22.063238 29.964454 4.000549 0.000769 0.001083 -0.000561 df H 24.931747 30.564245 5.694540 -0.000298 -0.000272 0.000129 df H 9.974591 27.571397 5.080766 0.000006 -0.000723 0.000239 df H 13.117170 27.784669 3.840295 -0.000070 0.001075 -0.000066 df H 11.245474 30.605510 4.194669 -0.000634 -0.000001 0.000390 df H 20.466900 24.022398 1.453433 0.000014 0.000068 -0.000382 df H 21.133995 26.279591 3.888570 -0.000445 -0.001219 -0.000729 df H 18.866605 23.854219 4.460406 0.000116 -0.000115 0.000673 df H 30.813940 28.838078 5.506060 -0.000246 0.000359 0.000599 df H 33.200856 28.649159 7.907222 0.000544 -0.000587 -0.000231 df H 30.642097 30.875088 8.207713 0.000321 -0.000616 0.000304 df H 31.362770 31.102279 19.019313 -0.000107 -0.000023 -0.000119 df H 33.597006 28.532886 19.152778 -0.000168 0.000170 0.000407 df H 31.250976 28.883309 21.576069 -0.000328 0.000049 0.000663 df H 21.079855 19.843314 24.408414 -0.000196 -0.000316 -0.000053 df H 22.249102 22.700681 25.812327 -0.000750 -0.000362 -0.000102 df H 24.393106 20.155681 25.063089 0.000550 0.000026 0.000023 df H 30.906385 22.055045 21.190176 -0.000805 -0.000080 0.000403 df H 32.881585 19.435074 22.066724 0.000491 0.001073 -0.000667 df H 29.505874 19.264295 22.489734 -0.000351 -0.000523 0.001376 df H 25.921014 8.063299 21.838225 0.000470 0.000393 0.000411 df H 25.202183 11.333536 22.317187 0.000442 -0.000971 -0.000215 df H 28.344690 10.182493 22.914696 -0.000078 0.000567 -0.000074 df H 26.537387 7.838577 4.956328 0.000697 0.000349 0.000091 df H 28.999299 9.966992 3.990859 -0.000595 0.000354 0.000165 df H 25.799887 11.061611 4.221527 0.000067 0.000006 0.000057 df H 30.499474 22.026258 5.020347 -0.000399 -0.000563 -0.000755 df H 29.141718 19.109600 3.982116 0.000148 -0.000380 -0.000300 df H 32.520674 19.474684 4.065340 0.000232 0.001043 -0.000285 df H 23.415851 13.533636 2.458762 -0.000067 -0.000201 -0.000952 df H 21.187594 16.058865 2.393780 0.000524 -0.000556 0.000203 df H 20.489127 13.150060 0.774833 -0.000422 0.000405 0.000534 df H 19.378604 2.321703 6.260086 -0.000260 0.000215 -0.000175 df H 21.376864 0.758259 8.498341 -0.000461 -0.000223 0.000628 df H 22.747905 2.202864 5.753742 0.000385 -0.000362 0.000421 df H 23.507035 2.545743 20.623196 0.000103 0.000299 -0.000043 df H 22.097435 0.653249 18.195495 0.000414 -0.000354 -0.000198 df H 20.184674 1.800248 20.748017 0.000159 -0.000230 -0.000136 df H 21.436964 14.984820 24.877104 -0.000220 0.000124 -0.000240 df H 20.192573 11.916274 25.598130 0.000204 -0.000101 0.000094 df H 18.069064 14.512809 25.091628 -0.000156 -0.000022 0.000081 df binding energy -20.5632863Ha -559.55573eV -12903.915kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.4843966Ha Electrostatic = -3.3266545Ha Exchange-correlation = 7.3038710Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3620284Ha ===================== Total DFT-D energy = -18978.7456963Ha Total Energy Binding E Time Iter Ef -18978.745696Ha -20.5632863Ha 11.9m 16 Df binding energy extrapolated to T=0K -20.5632862 Ha -559.55573 eV Evaluating last optimization step: Predicted energy change = -0.014218 Ha Actual energy change = -0.016275 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.428512 10.416972 9.352186 2 S 6.940641 10.900927 11.133592 3 Au 8.664540 10.580455 4.541657 4 S 7.243380 11.238039 2.749546 5 Au 9.511116 12.949033 6.933551 6 Au 11.781684 14.141155 8.367682 7 Au 6.987853 13.357600 5.500136 8 Au 7.665735 8.024503 6.948924 9 Au 5.466533 9.433470 8.308834 10 Au 8.609908 5.648720 5.550075 11 Au 12.296111 11.839287 6.994597 12 Au 14.387807 10.825670 8.467918 13 Au 11.766999 14.115590 5.548948 14 Au 14.443418 10.766235 5.637550 15 Au 7.211791 11.009461 6.908933 16 S 3.935961 8.054641 9.517658 17 S 16.355821 9.981603 4.382626 18 Au 12.847997 8.850611 7.035583 19 Au 11.129934 10.943127 9.371869 20 S 12.149664 11.904470 11.284892 21 Au 11.418827 10.881346 4.530162 22 S 12.261644 11.736373 2.433293 23 Au 12.745463 6.361516 8.445438 24 S 11.345828 16.268512 4.543257 25 S 11.341049 16.206855 9.489917 26 Au 10.506353 6.988875 6.998875 27 S 14.612437 5.582000 9.754040 28 Au 12.802619 6.362232 5.617893 29 S 14.733339 5.572818 4.425037 30 S 16.325071 9.928352 9.554025 31 Au 8.570041 5.633616 8.375319 32 S 6.847028 4.403526 9.502678 33 S 6.934311 4.452569 4.326872 34 S 6.760384 15.465510 4.364298 35 Au 10.209562 8.348686 9.426345 36 S 10.456702 6.805305 11.208433 37 Au 10.268620 8.356521 4.553612 38 S 10.416805 6.809326 2.757968 39 Au 6.979458 13.362814 8.308797 40 Au 5.558762 9.327166 5.496041 41 S 3.996473 8.084651 4.149966 42 S 6.735137 15.488616 9.406098 43 Au 5.421378 6.252355 9.591230 44 Au 5.499385 6.290070 4.172706 45 Au 9.042010 15.806229 9.548024 46 Au 9.067156 15.814845 4.303341 47 Au 15.428235 7.779253 9.740772 48 Au 15.527881 7.784090 4.370631 49 Au 10.976968 4.768393 3.697005 50 S 11.506924 2.774511 4.741006 51 Au 11.299611 2.626123 7.030583 52 Au 10.803222 4.661148 10.409847 53 S 11.132572 2.649794 9.328431 54 Au 13.822524 12.998975 3.654620 55 S 15.559253 14.034914 4.836066 56 Au 15.526252 14.287661 7.132922 57 Au 13.947321 13.151052 10.570066 58 S 15.592218 14.332173 9.446476 59 Au 5.167656 11.893279 3.540207 60 S 3.207095 12.532481 4.604395 61 Au 3.168719 12.806749 6.892432 62 Au 5.125387 11.988290 10.210435 63 S 3.327755 13.029724 9.182329 64 Au 10.027536 9.922687 6.953717 65 C 4.030067 8.656610 2.407795 66 C 7.544077 4.138217 2.622458 67 C 3.788127 8.684617 11.237311 68 C 7.375733 4.091562 11.232234 69 C 1.783585 13.269521 10.120169 70 C 1.700029 12.919638 3.661262 71 C 7.468271 10.650375 1.037396 72 C 7.814439 11.744243 12.498863 73 C 6.151749 15.237813 11.128057 74 C 11.954417 16.116657 11.218445 75 C 12.140463 16.461794 2.900737 76 C 6.184618 15.208618 2.640273 77 C 10.924353 12.868378 1.852668 78 C 16.505332 15.343783 3.987446 79 C 16.750052 15.410198 10.349031 80 C 11.999054 11.200567 12.958138 81 C 16.424199 10.576851 11.268024 82 C 14.107923 5.289891 11.492256 83 C 14.401894 5.183608 2.662535 84 C 16.262254 10.565770 2.642792 85 C 11.323250 7.407179 1.287237 86 C 11.240652 1.239676 3.793559 87 C 11.529832 1.178196 10.323263 88 C 10.518254 7.231081 12.981341 89 H 3.695979 7.828029 1.769871 90 H 5.033825 8.979276 2.119895 91 H 3.327963 9.495886 2.325999 92 H 6.820753 3.465061 2.141976 93 H 8.525732 3.653690 2.705024 94 H 7.653476 5.064705 2.051274 95 H 4.731917 8.575946 11.785147 96 H 2.984437 8.122726 11.731106 97 H 3.526231 9.747193 11.174031 98 H 8.366224 3.618988 11.201243 99 H 6.645656 3.409147 11.691405 100 H 7.441018 5.022878 11.804094 101 H 2.020001 13.122053 11.180548 102 H 1.007975 12.558630 9.810979 103 H 1.449862 14.300604 9.952748 104 H 0.888908 12.258160 3.985669 105 H 1.922948 12.749723 2.602114 106 H 1.425069 13.970319 3.816981 107 H 6.742101 9.872061 0.769840 108 H 8.481417 10.233437 0.983612 109 H 7.380349 11.506672 0.358665 110 H 8.601489 12.410344 12.124020 111 H 8.252668 10.952477 13.118447 112 H 7.084920 12.317302 13.084324 113 H 6.914083 14.740814 11.735248 114 H 5.246857 14.617717 11.080136 115 H 5.909333 16.221631 11.550928 116 H 11.854387 17.116727 11.662035 117 H 13.011471 15.825421 11.177525 118 H 11.399640 15.377642 11.806462 119 H 12.068919 17.521849 2.621522 120 H 11.675363 15.856506 2.117000 121 H 13.193312 16.173902 3.013421 122 H 5.278326 14.590155 2.688625 123 H 6.941307 14.703014 2.032197 124 H 5.950849 16.195738 2.219723 125 H 10.830617 12.712105 0.769124 126 H 11.183628 13.906560 2.057743 127 H 9.983777 12.623109 2.360345 128 H 16.306035 15.260454 2.913681 129 H 17.569136 15.160482 4.184322 130 H 16.215100 16.338393 4.343335 131 H 16.596463 16.458618 10.064587 132 H 17.778770 15.098953 10.135214 133 H 16.537305 15.284389 11.417564 134 H 11.154979 10.500629 12.916376 135 H 11.773718 12.012683 13.659295 136 H 12.908276 10.665927 13.262815 137 H 16.354955 11.671027 11.213358 138 H 17.400185 10.284598 11.677208 139 H 15.613836 10.194226 11.901055 140 H 13.716810 4.266914 11.556291 141 H 13.336421 5.997449 11.809747 142 H 14.999364 5.388343 12.125935 143 H 14.042981 4.147996 2.622776 144 H 15.345768 5.274305 2.111872 145 H 13.652712 5.853553 2.233936 146 H 16.139627 11.655794 2.656653 147 H 15.421133 10.112365 2.107245 148 H 17.209199 10.305559 2.151285 149 H 12.391135 7.161692 1.301121 150 H 11.211992 8.497985 1.266734 151 H 10.842379 6.958712 0.410024 152 H 10.254716 1.228592 3.312695 153 H 11.312149 0.401253 4.497128 154 H 12.037673 1.165705 3.044749 155 H 12.439387 1.347149 10.913325 156 H 11.693459 0.345685 9.628641 157 H 10.681270 0.952650 10.979378 158 H 11.343953 7.929625 13.164396 159 H 10.685450 6.305821 13.545947 160 H 9.561737 7.679848 13.277918 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.013205 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.396842 Norm of Displacement of Cartesian Coordinates: 1.190318 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -18978.7456963 -0.0162751 0.009784 0.247627 Step 25 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.162751E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.978354E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.247627E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.383465Ha -20.2010547Ha 1.43E-02 12.1m 1 Ef -18978.387614Ha -20.2052037Ha 1.12E-02 12.1m 2 Ef -18978.394993Ha -20.2125834Ha 2.33E-03 12.1m 3 Ef -18978.394489Ha -20.2120787Ha 1.17E-03 12.1m 4 Ef -18978.394328Ha -20.2119183Ha 5.58E-04 12.1m 5 Ef -18978.394309Ha -20.2118985Ha 2.73E-04 12.2m 6 Ef -18978.394316Ha -20.2119058Ha 9.14E-05 12.2m 7 Ef -18978.394322Ha -20.2119118Ha 4.62E-05 12.2m 8 Ef -18978.394324Ha -20.2119142Ha 2.30E-05 12.2m 9 Ef -18978.394326Ha -20.2119155Ha 1.17E-05 12.2m 10 Ef -18978.394327Ha -20.2119165Ha 6.43E-06 12.3m 11 Ef -18978.394327Ha -20.2119172Ha 3.18E-06 12.3m 12 Ef -18978.394328Ha -20.2119175Ha 1.75E-06 12.3m 13 Ef -18978.394328Ha -20.2119178Ha 9.87E-07 12.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15716Ha -4.276eV Energy of Lowest Unoccupied Molecular Orbital: -0.12283Ha -3.342eV 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 15.903268 19.671068 17.667216 0.002200 -0.001647 0.002488 df S 13.101229 20.560554 21.054409 0.002483 0.012051 -0.009507 df Au 16.368002 20.013346 8.576540 0.001968 0.001567 0.000687 df S 13.691883 21.268408 5.185117 -0.006551 -0.014281 0.002614 df Au 17.962904 24.467026 13.098838 0.000006 0.005525 0.000452 df Au 22.254670 26.728205 15.814774 0.005602 0.000608 0.000809 df Au 13.192495 25.252722 10.389459 -0.005937 -0.002244 -0.002197 df Au 14.485580 15.164803 13.123586 -0.004003 -0.003196 -0.000792 df Au 10.317849 17.823084 15.693803 -0.003479 0.004369 0.001596 df Au 16.267185 10.670378 10.478838 0.003526 -0.003286 -0.002132 df Au 23.217465 22.371752 13.216324 -0.005421 -0.003187 -0.000013 df Au 27.174357 20.452970 16.003184 0.003031 0.003937 0.001638 df Au 22.219514 26.686165 10.490442 0.003840 0.000182 0.000915 df Au 27.283635 20.331819 10.650631 0.001640 0.006018 0.001787 df Au 13.626058 20.803647 13.049602 0.005150 -0.003025 0.000782 df S 7.421988 15.218955 17.981158 0.002823 -0.002890 -0.000706 df S 30.900500 18.829124 8.281739 0.000285 -0.000776 -0.001421 df Au 24.264583 16.730215 13.292794 0.005596 -0.001488 -0.000378 df Au 21.011206 20.689710 17.704067 -0.002117 0.003477 -0.000356 df S 22.923982 22.508828 21.326572 0.011988 -0.013560 -0.003212 df Au 21.580787 20.565393 8.560454 -0.001969 0.002242 -0.000945 df S 23.105024 22.204013 4.576491 -0.002518 -0.000738 0.001602 df Au 24.088458 12.034868 15.953351 -0.002662 -0.001140 -0.001061 df S 21.435133 30.781348 8.630797 -0.002747 0.000415 -0.001870 df S 21.431668 30.632830 17.941115 -0.004486 -0.000650 -0.001357 df Au 19.848438 13.214809 13.218938 -0.002226 0.004259 0.002319 df S 27.606643 10.532890 18.433904 0.000361 0.001159 -0.000159 df Au 24.203467 12.036150 10.617109 -0.000493 -0.002631 0.001217 df S 27.839607 10.477571 8.379969 -0.003924 -0.000625 -0.001503 df S 30.845456 18.757648 18.041198 -0.000609 -0.003162 -0.001598 df Au 16.190597 10.641341 15.817826 0.004292 -0.004009 0.001272 df S 12.936049 8.304190 17.945244 -0.003067 0.002213 -0.000500 df S 13.109495 8.406584 8.155587 -0.003245 0.001787 0.000803 df S 12.752035 29.242394 8.247853 0.003408 0.001118 0.000374 df Au 19.283067 15.774249 17.808296 -0.001800 -0.000424 -0.000982 df S 19.747545 12.859891 21.179505 0.004548 0.000646 0.000120 df Au 19.382066 15.792697 8.597408 -0.003011 0.001982 -0.001411 df S 19.651153 12.879059 5.191808 0.014151 -0.000822 0.008190 df Au 13.180281 25.255731 15.698719 -0.007338 -0.001056 0.001605 df Au 10.501173 17.613387 10.379864 -0.002135 0.002007 0.000914 df S 7.541540 15.273385 7.826982 0.001169 0.000065 -0.001017 df S 12.707773 29.281439 17.767738 0.003069 0.000300 0.000089 df Au 10.211540 11.786621 18.049876 -0.001116 -0.000735 0.000771 df Au 10.365064 11.862419 7.918625 -0.001017 -0.000733 -0.001520 df Au 17.073957 29.907895 17.970459 -0.000198 0.001058 0.000732 df Au 17.115694 29.933143 8.212153 -0.000575 0.000731 0.000914 df Au 29.174454 14.680143 18.350019 0.000951 0.000341 0.002069 df Au 29.368867 14.656594 8.326725 0.001993 -0.000958 0.000485 df Au 20.755829 9.049850 7.010876 0.001022 -0.002260 -0.003176 df S 21.819521 5.285543 8.961533 -0.016624 0.001974 0.002311 df Au 21.395963 4.995027 13.284551 0.002880 -0.002320 0.000378 df Au 20.414133 8.808444 19.669226 -0.003255 -0.001154 0.000035 df S 21.045058 5.011979 17.624228 0.008509 0.002665 -0.000237 df Au 26.092785 24.546901 6.898409 0.005956 -0.005524 -0.003675 df S 29.428855 26.423838 9.126923 -0.008645 0.008794 0.002674 df Au 29.341124 26.952159 13.463237 0.002969 -0.004032 0.000434 df Au 26.335146 24.838216 19.959434 -0.001651 0.003267 0.001713 df S 29.458114 27.048510 17.837935 -0.003185 0.004220 -0.001002 df Au 9.762575 22.485549 6.687143 0.001229 0.004766 -0.000678 df S 6.059632 23.677270 8.710194 0.000707 0.004089 0.000155 df Au 6.007890 24.232529 13.030904 0.000602 0.004248 -0.000647 df Au 9.711228 22.650184 19.262724 0.000266 0.003888 0.003744 df S 6.335431 24.690795 17.353585 -0.003912 -0.015116 -0.001614 df Au 18.939752 18.753850 13.136961 -0.000036 -0.000811 -0.000772 df C 7.700603 16.309433 4.521648 0.001134 0.000025 -0.000039 df C 14.249258 7.908135 4.912307 0.000805 0.001273 -0.000530 df C 7.234859 16.346201 21.261595 -0.001758 0.001376 -0.000403 df C 13.908596 7.821329 21.240460 0.000892 0.000656 -0.001821 df C 3.403024 25.052002 19.125921 0.002059 0.006168 0.000309 df C 3.212458 24.422482 6.932169 -0.001006 -0.003460 0.000248 df C 14.101290 20.063701 1.980773 0.002435 0.005989 -0.001561 df C 14.817827 22.313482 23.487684 -0.000367 -0.006852 0.002441 df C 11.719511 28.775488 21.055493 0.000122 -0.000063 0.000015 df C 22.489453 30.391899 21.238951 0.000577 -0.000420 -0.000597 df C 22.876836 31.145974 5.498811 -0.000712 -0.000534 -0.000025 df C 11.773335 28.720892 4.959717 -0.000574 -0.000518 -0.000229 df C 20.576368 24.368902 3.539779 0.001324 0.002170 -0.000318 df C 31.168305 28.940438 7.533927 0.003407 -0.003041 -0.000166 df C 31.613769 29.114940 19.549779 0.002478 -0.002736 0.000273 df C 22.691322 21.093684 24.456029 -0.005798 0.005932 0.001795 df C 30.970803 19.921481 21.307294 0.000486 -0.000760 -0.001478 df C 26.657027 10.077922 21.735377 -0.001603 -0.000258 -0.001352 df C 27.247751 9.811803 5.027065 0.000475 0.000873 -0.001551 df C 30.637255 19.848554 4.970927 0.000461 0.000880 0.000518 df C 21.498774 14.056914 2.517522 -0.005245 -0.000285 -0.002866 df C 21.164718 2.396870 7.197259 0.007538 0.000366 -0.001358 df C 21.849577 2.246554 19.505377 -0.004283 -0.000740 0.000647 df C 19.881701 13.660356 24.530698 -0.001652 0.000194 0.000167 df H 7.064695 14.740661 3.322316 0.000018 -0.000293 -0.000125 df H 9.622273 16.870228 4.015834 -0.000771 0.000005 0.000587 df H 6.411649 17.920807 4.311996 -0.000424 -0.000808 -0.000074 df H 12.883073 6.653819 3.978609 -0.000478 -0.000981 0.000880 df H 16.110655 6.998561 5.032503 0.000465 0.001100 0.000037 df H 14.442062 9.687853 3.879850 -0.000121 -0.000889 -0.000026 df H 9.044003 16.111306 22.245401 0.001310 -0.000620 0.000607 df H 5.735908 15.271774 22.211827 -0.000587 0.000557 -0.000152 df H 6.745733 18.357853 21.197729 0.000951 -0.001013 -0.000365 df H 15.785616 6.937175 21.228430 0.000440 0.000747 0.000606 df H 12.527787 6.553263 22.137296 0.000201 -0.001319 0.000614 df H 14.015430 9.614361 22.265958 -0.000553 -0.000486 0.000129 df H 3.850771 24.753073 21.126787 0.000102 -0.000384 0.000192 df H 1.965166 23.689986 18.517516 0.000019 0.000259 -0.000245 df H 2.736487 26.992516 18.835809 0.000232 0.000441 0.000400 df H 1.675411 23.180856 7.550657 -0.000021 0.000363 -0.000021 df H 3.627311 24.096982 4.930177 0.000123 0.000354 0.000202 df H 2.702835 26.411001 7.224260 0.000447 0.000223 0.000375 df H 12.724995 18.582683 1.518918 -0.000418 -0.000038 -0.000031 df H 16.014348 19.270262 1.894951 -0.000286 0.000091 -0.000195 df H 13.931788 21.647505 0.655682 0.000624 -0.000366 0.000018 df H 16.267633 23.542915 22.663449 -0.000163 -0.000554 0.000786 df H 15.703344 20.894513 24.712062 -0.000480 0.000186 0.000242 df H 13.465276 23.442610 24.580783 -0.000262 0.000735 -0.000443 df H 13.203248 27.833833 22.142700 0.000297 0.000423 -0.000714 df H 10.012843 27.595965 21.014314 0.000045 -0.000600 -0.000415 df H 11.280741 30.623853 21.890101 -0.001011 -0.000434 0.000077 df H 22.285127 32.266308 22.108938 0.000861 0.000480 -0.000017 df H 24.485446 29.830600 21.213298 -0.000546 -0.000557 0.000192 df H 21.403587 28.979513 22.292838 -0.000006 0.000488 0.000543 df H 22.737059 33.150092 4.975555 -0.000050 0.000117 -0.000388 df H 21.964778 30.008026 4.033952 0.000673 0.001165 -0.000491 df H 24.868691 30.596102 5.672300 -0.000226 -0.000229 0.000317 df H 10.065614 27.542591 5.008276 0.000174 -0.000648 0.000256 df H 13.243113 27.761609 3.866159 -0.000210 0.001027 -0.000091 df H 11.347475 30.575823 4.131390 -0.000634 0.000100 0.000246 df H 20.372510 24.096970 1.491505 0.000068 0.000024 -0.000282 df H 21.081935 26.323364 3.942435 -0.000468 -0.001240 -0.000810 df H 18.808045 23.902146 4.514586 0.000089 -0.000157 0.000659 df H 30.784342 28.796691 5.505160 -0.000271 0.000369 0.000640 df H 33.184397 28.615418 7.893580 0.000543 -0.000675 -0.000285 df H 30.599045 30.805754 8.227890 0.000375 -0.000589 0.000321 df H 31.312670 31.091851 19.002343 -0.000122 -0.000014 -0.000112 df H 33.564959 28.539161 19.162541 -0.000220 0.000108 0.000396 df H 31.198642 28.882727 21.567004 -0.000373 0.000099 0.000664 df H 21.095659 19.772322 24.367686 -0.000193 -0.000328 -0.000064 df H 22.285889 22.595882 25.823659 -0.000709 -0.000329 -0.000063 df H 24.418018 20.070540 24.981707 0.000675 0.000053 -0.000021 df H 30.837642 21.990925 21.239962 -0.000911 -0.000026 0.000397 df H 32.800482 19.357722 22.106720 0.000513 0.001092 -0.000575 df H 29.417079 19.175028 22.460431 -0.000535 -0.000528 0.001423 df H 25.876085 8.165419 21.908444 0.000480 0.000608 0.000542 df H 25.231769 11.457844 22.316012 0.000472 -0.001182 0.000077 df H 28.352493 10.253712 22.919117 -0.000018 0.000578 -0.000045 df H 26.528586 7.871564 4.907538 0.000877 0.000177 0.000249 df H 29.051205 9.959248 4.017336 -0.000730 0.000358 0.000111 df H 25.876942 11.123120 4.215696 0.000276 -0.000013 0.000080 df H 30.389622 21.907159 4.949418 -0.000478 -0.000476 -0.000598 df H 29.028945 18.956565 4.021268 0.000384 -0.000359 -0.000268 df H 32.406260 19.344564 4.010424 0.000212 0.001030 -0.000279 df H 23.515667 13.607823 2.637352 0.000115 -0.000249 -0.001377 df H 21.275821 16.116972 2.491032 0.000603 -0.000576 0.000260 df H 20.682319 13.222926 0.805373 -0.000298 0.000459 0.000470 df H 19.275499 2.430005 6.345914 -0.000163 0.000369 -0.000051 df H 21.291735 0.811694 8.526681 -0.000465 -0.000194 0.000689 df H 22.621870 2.207608 5.737509 0.000502 -0.000537 0.000300 df H 23.565989 2.592489 20.616553 0.000090 0.000309 0.000000 df H 22.179736 0.676408 18.194227 0.000447 -0.000328 -0.000161 df H 20.255858 1.797690 20.750229 0.000195 -0.000229 -0.000107 df H 21.445918 14.976547 24.873468 -0.000224 0.000155 -0.000244 df H 20.198303 11.909083 25.592794 0.000206 -0.000104 0.000089 df H 18.078341 14.511137 25.100242 -0.000145 -0.000024 0.000092 df binding energy -20.5745815Ha -559.86309eV -12911.003kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.8385358Ha Electrostatic = -2.9788152Ha Exchange-correlation = 7.2995109Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3626637Ha ===================== Total DFT-D energy = -18978.7569916Ha Total Energy Binding E Time Iter Ef -18978.756992Ha -20.5745815Ha 12.4m 15 Df binding energy extrapolated to T=0K -20.5745815 Ha -559.86309 eV Evaluating last optimization step: Predicted energy change = -0.013205 Ha Actual energy change = -0.011295 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.415647 10.409481 9.349088 2 S 6.932872 10.880177 11.141514 3 Au 8.661574 10.590606 4.538510 4 S 7.245432 11.254757 2.743846 5 Au 9.505559 12.947393 6.931607 6 Au 11.776664 14.143957 8.368818 7 Au 6.981168 13.363165 5.497865 8 Au 7.665439 8.024868 6.944703 9 Au 5.459970 9.431570 8.304803 10 Au 8.608224 5.646521 5.545162 11 Au 12.286153 11.838621 6.993777 12 Au 14.380051 10.823246 8.468520 13 Au 11.758060 14.121710 5.551303 14 Au 14.437878 10.759135 5.636071 15 Au 7.210599 11.008816 6.905552 16 S 3.927547 8.053524 9.515219 17 S 16.351841 9.963943 4.382507 18 Au 12.840264 8.853248 7.034244 19 Au 11.118651 10.948523 9.368589 20 S 12.130849 11.911159 11.285536 21 Au 11.420061 10.882737 4.529997 22 S 12.226652 11.749858 2.421775 23 Au 12.747063 6.368578 8.442150 24 S 11.342984 16.288788 4.567221 25 S 11.341150 16.210196 9.494029 26 Au 10.503341 6.992976 6.995161 27 S 14.608806 5.573765 9.754802 28 Au 12.807923 6.369256 5.618332 29 S 14.732086 5.544492 4.434488 30 S 16.322712 9.926120 9.546991 31 Au 8.567695 5.631155 8.370433 32 S 6.845462 4.394388 9.496214 33 S 6.937246 4.448573 4.315751 34 S 6.748086 15.474409 4.364576 35 Au 10.204159 8.347373 9.423744 36 S 10.449951 6.805161 11.207712 37 Au 10.256547 8.357135 4.549552 38 S 10.398943 6.815305 2.747386 39 Au 6.974704 13.364757 8.307404 40 Au 5.556981 9.320603 5.492787 41 S 3.990811 8.082327 4.141861 42 S 6.724664 15.495070 9.402282 43 Au 5.403714 6.237211 9.551583 44 Au 5.484956 6.277322 4.190356 45 Au 9.035149 15.826576 9.509557 46 Au 9.057235 15.839937 4.345684 47 Au 15.438456 7.768397 9.710412 48 Au 15.541335 7.755935 4.406313 49 Au 10.983512 4.788974 3.709996 50 S 11.546393 2.796989 4.742239 51 Au 11.322256 2.643255 7.029881 52 Au 10.802694 4.661228 10.408506 53 S 11.136565 2.652225 9.326340 54 Au 13.807707 12.989661 3.650481 55 S 15.573079 13.982893 4.829760 56 Au 15.526654 14.262468 7.124438 57 Au 13.935959 13.143818 10.562077 58 S 15.588562 14.313455 9.439429 59 Au 5.166132 11.898840 3.538684 60 S 3.206619 12.529472 4.609236 61 Au 3.179238 12.823302 6.895658 62 Au 5.138960 11.985961 10.193395 63 S 3.352566 13.065806 9.183122 64 Au 10.022485 9.924110 6.951781 65 C 4.074983 8.630580 2.392753 66 C 7.540383 4.184805 2.599481 67 C 3.828522 8.650037 11.251151 68 C 7.360112 4.138869 11.239968 69 C 1.800803 13.256949 10.121002 70 C 1.699960 12.923821 3.668346 71 C 7.462081 10.617253 1.048180 72 C 7.841256 11.807786 12.429147 73 C 6.201698 15.227333 11.142087 74 C 11.900906 16.082700 11.239169 75 C 12.105900 16.481740 2.909846 76 C 6.230181 15.198441 2.624569 77 C 10.888545 12.895468 1.873170 78 C 16.493557 15.314620 3.986783 79 C 16.729286 15.406963 10.345297 80 C 12.007730 11.162297 12.941573 81 C 16.389043 10.541994 11.275334 82 C 14.106291 5.333007 11.501866 83 C 14.418889 5.192182 2.660208 84 C 16.212537 10.503402 2.630501 85 C 11.376662 7.438598 1.332215 86 C 11.199886 1.268369 3.808625 87 C 11.562298 1.188825 10.321801 88 C 10.520943 7.228749 12.981086 89 H 3.738476 7.800422 1.758094 90 H 5.091888 8.927340 2.125088 91 H 3.392898 9.483283 2.281810 92 H 6.817428 3.521049 2.105389 93 H 8.525392 3.703479 2.663086 94 H 7.642410 5.126591 2.053128 95 H 4.785881 8.525736 11.771759 96 H 3.035312 8.081475 11.753992 97 H 3.569688 9.714557 11.217355 98 H 8.353388 3.670995 11.233602 99 H 6.629420 3.467838 11.714552 100 H 7.416646 5.087700 11.782638 101 H 2.037740 13.098762 11.179814 102 H 1.039921 12.536201 9.799048 103 H 1.448087 14.283824 9.967481 104 H 0.886589 12.266781 3.995636 105 H 1.919490 12.751574 2.608937 106 H 1.430279 13.976100 3.822914 107 H 6.733777 9.833532 0.803777 108 H 8.474428 10.197383 1.002765 109 H 7.372385 11.455366 0.346972 110 H 8.608461 12.458374 11.992981 111 H 8.309852 11.056900 13.077060 112 H 7.125517 12.405295 13.007590 113 H 6.986858 14.729030 11.717412 114 H 5.298568 14.603156 11.120296 115 H 5.969511 16.205445 11.583742 116 H 11.792781 17.074595 11.699546 117 H 12.957140 15.785674 11.225594 118 H 11.326290 15.335298 11.796862 119 H 12.031934 17.542273 2.632950 120 H 11.623260 15.879563 2.134675 121 H 13.159944 16.190760 3.001652 122 H 5.326493 14.574912 2.650265 123 H 7.007954 14.690811 2.045883 124 H 6.004825 16.180029 2.186237 125 H 10.780668 12.751567 0.789270 126 H 11.156080 13.929725 2.086247 127 H 9.952789 12.648471 2.389016 128 H 16.290372 15.238552 2.913205 129 H 17.560427 15.142627 4.177103 130 H 16.192317 16.301703 4.354012 131 H 16.569952 16.453099 10.055607 132 H 17.761811 15.102274 10.140380 133 H 16.509610 15.284081 11.412767 134 H 11.163342 10.463062 12.894824 135 H 11.793185 11.957226 13.665292 136 H 12.921459 10.620872 13.219750 137 H 16.318577 11.637097 11.239704 138 H 17.357267 10.243665 11.698372 139 H 15.566848 10.146988 11.885548 140 H 13.693034 4.320954 11.593449 141 H 13.352077 6.063230 11.809125 142 H 15.003493 5.426031 12.128274 143 H 14.038323 4.165452 2.596957 144 H 15.373235 5.270207 2.125883 145 H 13.693488 5.886101 2.230850 146 H 16.081496 11.592769 2.619119 147 H 15.361456 10.031382 2.127964 148 H 17.148654 10.236703 2.122225 149 H 12.443955 7.200950 1.395627 150 H 11.258680 8.528734 1.318197 151 H 10.944612 6.997271 0.426185 152 H 10.200155 1.285903 3.358113 153 H 11.267101 0.429530 4.512125 154 H 11.970978 1.168216 3.036159 155 H 12.470584 1.371886 10.909810 156 H 11.737011 0.357940 9.627970 157 H 10.718938 0.951296 10.980548 158 H 11.348691 7.925247 13.162472 159 H 10.688482 6.302015 13.543124 160 H 9.566646 7.678963 13.282476 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.013481 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2315 primitive internals Geometry optimization: predicted energy change is -0.005144 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.290117 Norm of Displacement of Cartesian Coordinates: 0.956831 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 26 -18978.7569916 -0.0112953 0.010416 0.185591 Step 26 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.112953E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.104163E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.185591E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.397533Ha -20.2151226Ha 1.43E-02 12.5m 1 Ef -18978.396744Ha -20.2143344Ha 1.12E-02 12.5m 2 Ef -18978.404089Ha -20.2216788Ha 2.38E-03 12.6m 3 Ef -18978.403528Ha -20.2211176Ha 1.15E-03 12.6m 4 Ef -18978.403407Ha -20.2209965Ha 6.53E-04 12.6m 5 Ef -18978.403379Ha -20.2209693Ha 3.21E-04 12.6m 6 Ef -18978.403393Ha -20.2209826Ha 8.81E-05 12.6m 7 Ef -18978.403402Ha -20.2209922Ha 4.52E-05 12.7m 8 Ef -18978.403407Ha -20.2209969Ha 2.30E-05 12.7m 9 Ef -18978.403409Ha -20.2209985Ha 1.16E-05 12.7m 10 Ef -18978.403409Ha -20.2209994Ha 6.20E-06 12.7m 11 Ef -18978.403410Ha -20.2209997Ha 2.88E-06 12.7m 12 Ef -18978.403410Ha -20.2209997Ha 1.59E-06 12.8m 13 Ef -18978.403410Ha -20.2209998Ha 9.32E-07 12.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15740Ha -4.283eV Energy of Lowest Unoccupied Molecular Orbital: -0.12262Ha -3.337eV 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 15.891131 19.665027 17.667106 0.002647 -0.001316 0.002772 df S 13.098166 20.541823 21.070311 0.001882 0.010797 -0.009282 df Au 16.368719 20.020686 8.572097 0.002212 0.001571 0.000602 df S 13.700930 21.280322 5.177194 -0.006845 -0.014622 0.003028 df Au 17.962367 24.465768 13.097050 -0.000093 0.005444 0.000438 df Au 22.251196 26.725262 15.821907 0.005566 0.000587 0.000829 df Au 13.199690 25.253013 10.378684 -0.005886 -0.002240 -0.002276 df Au 14.485922 15.165082 13.115029 -0.003997 -0.003187 -0.000778 df Au 10.317807 17.817417 15.677932 -0.003441 0.004035 0.001127 df Au 16.271664 10.671182 10.470442 0.003433 -0.003307 -0.002018 df Au 23.212994 22.369063 13.223287 -0.005362 -0.003163 0.000010 df Au 27.158033 20.452058 16.018032 0.003042 0.004365 0.001869 df Au 22.223060 26.680378 10.494624 0.004239 0.000216 0.000238 df Au 27.278264 20.322872 10.660193 0.001754 0.005503 0.001580 df Au 13.626554 20.805037 13.040535 0.005213 -0.003065 0.000356 df S 7.403645 15.233335 17.964850 0.002628 -0.002326 -0.000641 df S 30.892701 18.828999 8.291008 0.001018 -0.001264 -0.001291 df Au 24.257444 16.728853 13.301823 0.005632 -0.001513 -0.000503 df Au 20.998164 20.689356 17.708416 -0.002353 0.003445 -0.000302 df S 22.911638 22.517241 21.326134 0.012505 -0.014312 -0.003855 df Au 21.580464 20.568477 8.565477 -0.002270 0.002668 -0.001127 df S 23.081865 22.214603 4.575610 -0.001513 -0.001508 0.001253 df Au 24.084106 12.034715 15.961374 -0.002361 -0.001198 -0.001479 df S 21.448266 30.775909 8.643887 -0.002781 -0.000044 -0.001833 df S 21.429369 30.628713 17.950542 -0.004377 -0.000805 -0.001010 df Au 19.845244 13.214810 13.217610 -0.002452 0.004140 0.002350 df S 27.593490 10.525259 18.449050 -0.000334 0.001176 0.000113 df Au 24.211807 12.034367 10.635186 -0.000522 -0.002634 0.001379 df S 27.859861 10.473245 8.416408 -0.003255 -0.000598 -0.001483 df S 30.820860 18.757417 18.070617 -0.001187 -0.003118 -0.001081 df Au 16.180635 10.644997 15.810105 0.004194 -0.003985 0.001144 df S 12.922010 8.312695 17.933687 -0.002543 0.001791 -0.000353 df S 13.123925 8.413342 8.130144 -0.002933 0.002211 0.000875 df S 12.770084 29.232576 8.218307 0.003362 0.001244 0.000834 df Au 19.272798 15.773183 17.810302 -0.001967 -0.000388 -0.000798 df S 19.729474 12.865459 21.186379 0.004869 0.000618 -0.000079 df Au 19.372923 15.796845 8.592447 -0.002755 0.002166 -0.001757 df S 19.639836 12.905892 5.167264 0.013751 -0.000878 0.008105 df Au 13.179877 25.258771 15.688271 -0.007458 -0.000964 0.001446 df Au 10.508893 17.612868 10.365912 -0.002216 0.001944 0.000878 df S 7.552421 15.281874 7.805279 0.001206 0.000151 -0.000777 df S 12.704349 29.288923 17.748396 0.002874 0.000306 -0.000128 df Au 10.193625 11.796520 18.031795 -0.001128 -0.000654 0.000900 df Au 10.376155 11.868785 7.898980 -0.001042 -0.000822 -0.001189 df Au 17.070203 29.913054 17.958044 -0.000110 0.001095 0.000963 df Au 17.133844 29.921679 8.196229 -0.000387 0.000606 0.000228 df Au 29.162953 14.671727 18.355949 0.001004 0.000005 0.001480 df Au 29.342576 14.666320 8.338317 0.001304 -0.000424 0.000368 df Au 20.787029 9.100306 7.013455 0.001506 -0.002204 -0.003474 df S 21.905092 5.341076 8.951015 -0.016459 0.002812 0.002521 df Au 21.441060 5.054726 13.271625 0.002545 -0.002865 0.000336 df Au 20.404120 8.819547 19.670314 -0.003757 -0.001178 0.000111 df S 21.040425 5.034078 17.608263 0.009723 0.003176 -0.000279 df Au 26.024321 24.613546 6.895886 0.004326 -0.003393 -0.003908 df S 29.411540 26.438247 9.087240 -0.009159 0.008358 0.003254 df Au 29.354142 26.920549 13.429812 0.003298 -0.003700 0.000296 df Au 26.359614 24.774571 19.928463 -0.000952 0.002430 0.001546 df S 29.519513 26.930306 17.804397 -0.003510 0.004244 -0.000587 df Au 9.766258 22.466644 6.690657 0.001081 0.004335 -0.000961 df S 6.063945 23.632747 8.729879 0.001376 0.004994 0.000100 df Au 6.034659 24.238932 13.045733 0.000396 0.004113 -0.000563 df Au 9.739156 22.655875 19.245180 0.000762 0.004481 0.003392 df S 6.380063 24.751129 17.362265 -0.003601 -0.015703 -0.001618 df Au 18.935974 18.754303 13.137484 0.000034 -0.000744 -0.000736 df C 7.720491 16.333667 4.504119 0.000612 -0.000081 0.000087 df C 14.273596 7.920995 4.888576 0.000344 0.000215 -0.000284 df C 7.207856 16.329733 21.255155 -0.000845 0.000352 0.000087 df C 13.872409 7.824348 21.234580 0.000399 0.000163 -0.001010 df C 3.436939 25.029651 19.135226 0.001708 0.006036 0.000523 df C 3.218045 24.402211 6.957662 -0.001157 -0.003789 0.000423 df C 14.102546 20.003339 1.999665 0.002352 0.005739 -0.001666 df C 14.854327 22.374000 23.420239 -0.000678 -0.006435 0.002743 df C 11.714330 28.826412 21.043330 0.000180 0.000005 -0.000090 df C 22.446930 30.382448 21.259407 0.000344 0.000271 -0.000596 df C 22.891531 31.122442 5.511668 -0.000272 -0.000168 0.000287 df C 11.824351 28.679963 4.925663 -0.000681 -0.000291 0.000104 df C 20.506917 24.344219 3.579555 0.000939 0.001178 0.000171 df C 31.035848 29.041725 7.509958 0.003909 -0.003453 -0.000339 df C 31.714353 28.954960 19.515752 0.001751 -0.002609 0.000291 df C 22.730742 21.032801 24.427727 -0.005787 0.005767 0.002176 df C 30.923063 19.934428 21.333320 -0.000033 -0.000036 -0.000724 df C 26.664210 10.081655 21.758195 -0.000711 -0.000369 -0.001009 df C 27.264952 9.769014 5.072341 0.000007 0.000869 -0.001050 df C 30.584782 19.861357 4.988886 0.000182 0.000423 0.000512 df C 21.570866 14.120842 2.569537 -0.005134 -0.000397 -0.002836 df C 21.096411 2.466848 7.224006 0.007293 0.000216 -0.001537 df C 21.907039 2.281682 19.481525 -0.004635 -0.001203 0.000330 df C 19.877598 13.669540 24.535981 -0.001845 0.000048 0.000175 df H 7.082568 14.772719 3.296315 0.000138 -0.000209 -0.000076 df H 9.645447 16.891083 4.000439 -0.000186 0.000279 0.000255 df H 6.438851 17.952196 4.298764 -0.000414 -0.000552 -0.000189 df H 12.913248 6.680547 3.931235 0.000261 -0.000689 0.000541 df H 16.129068 6.999793 5.011708 0.000358 0.000727 0.000027 df H 14.477098 9.709513 3.869956 -0.000463 -0.000288 -0.000192 df H 9.010850 16.086636 22.241844 0.000364 -0.000503 0.000219 df H 5.709610 15.239855 22.188454 -0.000538 0.000434 -0.000256 df H 6.713073 18.342924 21.216032 0.000743 -0.000296 -0.000180 df H 15.742125 6.924849 21.225447 0.000459 0.000675 0.000249 df H 12.474750 6.567661 22.116591 0.000364 -0.000919 0.000065 df H 13.986508 9.617235 22.260762 -0.000628 -0.000222 0.000194 df H 3.888899 24.722988 21.133604 0.000091 -0.000334 0.000037 df H 2.026793 23.646009 18.513329 0.000153 0.000565 -0.000291 df H 2.731718 26.958880 18.862203 0.000232 0.000486 0.000479 df H 1.674557 23.170109 7.580243 -0.000141 0.000316 -0.000059 df H 3.625152 24.072915 4.954447 0.000131 0.000388 0.000119 df H 2.718598 26.393761 7.247595 0.000334 0.000250 0.000294 df H 12.729589 18.509141 1.575043 -0.000352 0.000155 0.000106 df H 16.017567 19.212054 1.927266 -0.000114 -0.000038 -0.000073 df H 13.921904 21.558868 0.641749 0.000544 -0.000099 -0.000171 df H 16.283250 23.580515 22.525243 0.000156 -0.000293 0.000197 df H 15.769366 20.993021 24.666926 -0.000460 0.000114 0.000354 df H 13.522203 23.530830 24.508004 -0.000052 0.000657 -0.000465 df H 13.187593 27.890041 22.150601 0.000180 0.000346 -0.000256 df H 9.998701 27.660195 21.022256 0.000166 -0.000653 -0.000133 df H 11.291961 30.691829 21.848108 -0.000911 -0.000309 -0.000050 df H 22.225316 32.253634 22.130439 0.000784 0.000394 -0.000131 df H 24.444236 29.824251 21.257661 -0.000430 -0.000496 0.000115 df H 21.344621 28.964783 22.289256 -0.000349 0.000386 0.000381 df H 22.751042 33.123326 4.977996 0.000046 0.000065 -0.000091 df H 21.966813 29.969782 4.064435 -0.000080 0.000576 -0.000370 df H 24.884007 30.572454 5.679188 -0.000084 -0.000178 0.000197 df H 10.112299 27.507889 4.964422 0.000233 -0.000577 0.000141 df H 13.304327 27.701978 3.860870 0.000056 0.000789 -0.000221 df H 11.414238 30.526073 4.070460 -0.000714 0.000026 0.000155 df H 20.290898 24.086876 1.531070 0.000084 -0.000205 -0.000033 df H 20.988015 26.304508 3.998364 -0.000040 -0.000290 -0.000449 df H 18.751271 23.844432 4.559615 0.000022 0.000027 0.000389 df H 30.609438 28.927633 5.486969 -0.000354 0.000279 0.000527 df H 33.068042 28.771555 7.817167 0.000364 -0.000655 -0.000393 df H 30.428488 30.875245 8.256459 0.000353 -0.000318 0.000365 df H 31.438307 30.941687 18.993412 0.000076 -0.000137 0.000015 df H 33.653552 28.353571 19.102695 0.000202 -0.000100 0.000388 df H 31.317024 28.705369 21.533237 -0.000246 0.000009 0.000226 df H 21.124791 19.725053 24.340429 0.000052 -0.000269 -0.000139 df H 22.363745 22.508464 25.834914 -0.000725 -0.000228 0.000070 df H 24.456736 19.985073 24.900250 0.000333 0.000268 -0.000089 df H 30.800394 22.004078 21.253187 -0.000903 0.000108 0.000219 df H 32.739993 19.362898 22.155935 0.000437 0.000999 -0.000466 df H 29.353881 19.195827 22.465492 0.000022 -0.000486 0.000556 df H 25.873604 8.171784 21.932201 0.000507 0.000103 0.000218 df H 25.248776 11.474541 22.339806 0.000047 -0.000428 -0.000024 df H 28.367487 10.247853 22.932464 0.000153 0.000505 0.000133 df H 26.554460 7.824005 4.970224 0.000609 0.000109 0.000000 df H 29.067734 9.916924 4.058422 -0.000222 0.000365 -0.000008 df H 25.883636 11.063376 4.250358 0.000143 0.000007 0.000186 df H 30.346778 21.922180 4.986668 -0.000674 -0.000068 -0.000250 df H 28.957568 18.981941 4.059421 0.000279 -0.000425 -0.000355 df H 32.338086 19.350602 4.003690 0.000364 0.000812 0.000007 df H 23.582876 13.680463 2.773944 0.000252 -0.000658 -0.001018 df H 21.333558 16.180466 2.551791 0.000397 -0.000181 0.000318 df H 20.828250 13.295651 0.818649 -0.000646 0.000544 0.000172 df H 19.185998 2.558071 6.427565 0.000208 0.000205 -0.000058 df H 21.210330 0.883140 8.555026 -0.000476 0.000020 0.000550 df H 22.501711 2.224615 5.722559 0.000288 -0.000517 0.000636 df H 23.619300 2.655691 20.590180 0.000038 0.000261 0.000074 df H 22.261697 0.720650 18.167437 0.000394 -0.000007 0.000066 df H 20.324972 1.802519 20.730422 0.000202 -0.000196 -0.000019 df H 21.445554 14.982818 24.874231 -0.000153 0.000252 -0.000189 df H 20.193245 11.919228 25.599236 0.000189 0.000025 0.000049 df H 18.077900 14.524715 25.109652 -0.000066 -0.000062 0.000081 df binding energy -20.5847416Ha -560.13956eV -12917.378kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.0869150Ha Electrostatic = -2.7417271Ha Exchange-correlation = 7.3017200Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3637418Ha ===================== Total DFT-D energy = -18978.7671517Ha Total Energy Binding E Time Iter Ef -18978.767152Ha -20.5847416Ha 12.9m 15 Df binding energy extrapolated to T=0K -20.5847416 Ha -560.13956 eV Evaluating last optimization step: Predicted energy change = -0.005144 Ha Actual energy change = -0.010160 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.409224 10.406284 9.349030 2 S 6.931251 10.870265 11.149928 3 Au 8.661953 10.594491 4.536158 4 S 7.250220 11.261061 2.739653 5 Au 9.505275 12.946727 6.930660 6 Au 11.774826 14.142400 8.372593 7 Au 6.984975 13.363319 5.492163 8 Au 7.665620 8.025016 6.940175 9 Au 5.459948 9.428571 8.296404 10 Au 8.610594 5.646946 5.540719 11 Au 12.283787 11.837199 6.997462 12 Au 14.371412 10.822763 8.476378 13 Au 11.759937 14.118648 5.553516 14 Au 14.435036 10.754401 5.641131 15 Au 7.210862 11.009551 6.900754 16 S 3.917840 8.061134 9.506589 17 S 16.347713 9.963877 4.387412 18 Au 12.836487 8.852528 7.039022 19 Au 11.111750 10.948336 9.370890 20 S 12.124317 11.915611 11.285304 21 Au 11.419890 10.884369 4.532655 22 S 12.214397 11.755462 2.421308 23 Au 12.744760 6.368497 8.446395 24 S 11.349933 16.285910 4.574148 25 S 11.339934 16.208017 9.499018 26 Au 10.501651 6.992976 6.994458 27 S 14.601846 5.569727 9.762817 28 Au 12.812337 6.368313 5.627898 29 S 14.742803 5.542203 4.453771 30 S 16.309697 9.925997 9.562559 31 Au 8.562423 5.633090 8.366347 32 S 6.838033 4.398889 9.490098 33 S 6.944882 4.452149 4.302287 34 S 6.757638 15.469213 4.348941 35 Au 10.198726 8.346809 9.424806 36 S 10.440388 6.808108 11.211349 37 Au 10.251709 8.359330 4.546927 38 S 10.392954 6.829504 2.734398 39 Au 6.974491 13.366366 8.301876 40 Au 5.561066 9.320328 5.485405 41 S 3.996569 8.086820 4.130376 42 S 6.722852 15.499031 9.392047 43 Au 5.394234 6.242450 9.542015 44 Au 5.490825 6.280690 4.179960 45 Au 9.033162 15.829307 9.502988 46 Au 9.066840 15.833870 4.337258 47 Au 15.432370 7.763944 9.713550 48 Au 15.527422 7.761083 4.412447 49 Au 11.000022 4.815675 3.711361 50 S 11.591676 2.826376 4.736673 51 Au 11.346120 2.674846 7.023041 52 Au 10.797395 4.667103 10.409082 53 S 11.134114 2.663919 9.317891 54 Au 13.771478 13.024927 3.649146 55 S 15.563916 13.990518 4.808760 56 Au 15.533543 14.245741 7.106750 57 Au 13.948907 13.110138 10.545688 58 S 15.621054 14.250904 9.421681 59 Au 5.168081 11.888836 3.540543 60 S 3.208902 12.505911 4.619653 61 Au 3.193404 12.826690 6.903505 62 Au 5.153739 11.988973 10.184111 63 S 3.376184 13.097734 9.187715 64 Au 10.020486 9.924350 6.952057 65 C 4.085508 8.643404 2.383477 66 C 7.553262 4.191610 2.586923 67 C 3.814233 8.641323 11.247744 68 C 7.340963 4.140467 11.236856 69 C 1.818750 13.245121 10.125925 70 C 1.702916 12.913094 3.681836 71 C 7.462746 10.585311 1.058177 72 C 7.860571 11.839811 12.393457 73 C 6.198956 15.254280 11.135651 74 C 11.878404 16.077699 11.249993 75 C 12.113677 16.469287 2.916649 76 C 6.257177 15.176783 2.606548 77 C 10.851793 12.882406 1.894219 78 C 16.423463 15.368219 3.974099 79 C 16.782513 15.322305 10.327291 80 C 12.028590 11.130079 12.926597 81 C 16.363780 10.548845 11.289107 82 C 14.110092 5.334982 11.513941 83 C 14.427991 5.169540 2.684167 84 C 16.184769 10.510178 2.640005 85 C 11.414811 7.472428 1.359740 86 C 11.163740 1.305400 3.822779 87 C 11.592706 1.207414 10.309179 88 C 10.518772 7.233609 12.983882 89 H 3.747934 7.817386 1.744335 90 H 5.104151 8.938376 2.116941 91 H 3.407293 9.499893 2.274808 92 H 6.833397 3.535193 2.080320 93 H 8.535135 3.704131 2.652081 94 H 7.660950 5.138053 2.047893 95 H 4.768336 8.512681 11.769877 96 H 3.021395 8.064584 11.741624 97 H 3.552405 9.706657 11.227041 98 H 8.330374 3.664472 11.232023 99 H 6.601353 3.475456 11.703596 100 H 7.401341 5.089222 11.779888 101 H 2.057917 13.082842 11.183421 102 H 1.072533 12.512929 9.796832 103 H 1.445563 14.266025 9.981448 104 H 0.886137 12.261094 4.011292 105 H 1.918348 12.738838 2.621780 106 H 1.438620 13.966977 3.835262 107 H 6.736208 9.794616 0.833477 108 H 8.476131 10.166581 1.019865 109 H 7.367154 11.408461 0.339599 110 H 8.616725 12.478271 11.919845 111 H 8.344789 11.109028 13.053175 112 H 7.155641 12.451979 12.969077 113 H 6.978574 14.758774 11.721593 114 H 5.291085 14.637145 11.124499 115 H 5.975448 16.241416 11.561521 116 H 11.761131 17.067888 11.710924 117 H 12.935333 15.782314 11.249070 118 H 11.295087 15.327503 11.794966 119 H 12.039333 17.528109 2.634242 120 H 11.624337 15.859326 2.150807 121 H 13.168049 16.178246 3.005297 122 H 5.351198 14.556548 2.627059 123 H 7.040347 14.659256 2.043084 124 H 6.040155 16.153702 2.153995 125 H 10.737481 12.746226 0.810207 126 H 11.106379 13.919746 2.115843 127 H 9.922745 12.617930 2.412844 128 H 16.197817 15.307844 2.903579 129 H 17.498854 15.225251 4.136666 130 H 16.102063 16.338476 4.369130 131 H 16.636436 16.373636 10.050881 132 H 17.808693 15.004063 10.108711 133 H 16.572255 15.190227 11.394898 134 H 11.178758 10.438049 12.880400 135 H 11.834384 11.910966 13.671248 136 H 12.941947 10.575645 13.176645 137 H 16.298866 11.644057 11.246702 138 H 17.325258 10.246404 11.724416 139 H 15.533405 10.157994 11.888227 140 H 13.691722 4.324322 11.606021 141 H 13.361077 6.072065 11.821716 142 H 15.011428 5.422931 12.135337 143 H 14.052015 4.140285 2.630129 144 H 15.381983 5.247810 2.147625 145 H 13.697030 5.854486 2.249193 146 H 16.058824 11.600718 2.638831 147 H 15.323685 10.044810 2.148153 148 H 17.112578 10.239898 2.118662 149 H 12.479521 7.239389 1.467908 150 H 11.289233 8.562334 1.350350 151 H 11.021835 7.035755 0.433211 152 H 10.152793 1.353673 3.401321 153 H 11.224023 0.467338 4.527125 154 H 11.907393 1.177215 3.028248 155 H 12.498795 1.405331 10.895854 156 H 11.780383 0.381352 9.613794 157 H 10.755512 0.953852 10.970067 158 H 11.348498 7.928566 13.162876 159 H 10.685805 6.307384 13.546532 160 H 9.566413 7.686148 13.287456 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.016392 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.226767 Norm of Displacement of Cartesian Coordinates: 0.680874 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 27 -18978.7671517 -0.0101601 0.009985 0.118786 Step 27 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.101601E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.998478E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.118786E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.407131Ha -20.2247205Ha 1.42E-02 13.0m 1 Ef -18978.403687Ha -20.2212772Ha 1.11E-02 13.0m 2 Ef -18978.411059Ha -20.2286493Ha 2.33E-03 13.0m 3 Ef -18978.410498Ha -20.2280875Ha 1.14E-03 13.1m 4 Ef -18978.410386Ha -20.2279764Ha 6.98E-04 13.1m 5 Ef -18978.410356Ha -20.2279455Ha 3.84E-04 13.1m 6 Ef -18978.410366Ha -20.2279561Ha 8.61E-05 13.1m 7 Ef -18978.410377Ha -20.2279674Ha 4.27E-05 13.1m 8 Ef -18978.410382Ha -20.2279718Ha 2.13E-05 13.1m 9 Ef -18978.410384Ha -20.2279735Ha 1.12E-05 13.2m 10 Ef -18978.410384Ha -20.2279743Ha 6.05E-06 13.2m 11 Ef -18978.410385Ha -20.2279747Ha 2.70E-06 13.2m 12 Ef -18978.410385Ha -20.2279748Ha 1.47E-06 13.2m 13 Ef -18978.410385Ha -20.2279749Ha 8.78E-07 13.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15760Ha -4.288eV Energy of Lowest Unoccupied Molecular Orbital: -0.12245Ha -3.332eV 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 15.878911 19.661165 17.666858 0.003028 -0.001065 0.002872 df S 13.092368 20.528190 21.083355 0.001385 0.009752 -0.009091 df Au 16.368659 20.026713 8.568208 0.002375 0.001555 0.000531 df S 13.707403 21.290199 5.170742 -0.007050 -0.014821 0.003392 df Au 17.960784 24.464766 13.095354 -0.000171 0.005391 0.000428 df Au 22.248044 26.722680 15.827120 0.005552 0.000612 0.000911 df Au 13.204007 25.253582 10.370524 -0.005861 -0.002212 -0.002329 df Au 14.485256 15.165473 13.108644 -0.004002 -0.003179 -0.000760 df Au 10.317533 17.812764 15.665952 -0.003412 0.003758 0.000836 df Au 16.274371 10.671774 10.464343 0.003364 -0.003323 -0.001943 df Au 23.207943 22.366933 13.228147 -0.005311 -0.003139 -0.000009 df Au 27.143922 20.450442 16.027936 0.002977 0.004687 0.001967 df Au 22.224105 26.676281 10.498253 0.004419 0.000267 -0.000155 df Au 27.271252 20.315837 10.665816 0.001899 0.005192 0.001267 df Au 13.626062 20.806172 13.033455 0.005277 -0.003085 0.000099 df S 7.389351 15.246608 17.954618 0.002480 -0.001895 -0.000589 df S 30.882946 18.834023 8.293610 0.001320 -0.001535 -0.001084 df Au 24.250235 16.728064 13.308089 0.005653 -0.001526 -0.000600 df Au 20.984259 20.692133 17.712073 -0.002554 0.003352 -0.000256 df S 22.897122 22.530034 21.325544 0.012843 -0.014711 -0.004315 df Au 21.579907 20.569452 8.569243 -0.002455 0.002943 -0.001189 df S 23.068757 22.219317 4.575513 -0.000738 -0.001906 0.001093 df Au 24.080422 12.035062 15.966920 -0.002102 -0.001247 -0.001715 df S 21.456837 30.772985 8.656244 -0.002852 -0.000334 -0.001724 df S 21.427769 30.623167 17.960181 -0.004349 -0.000886 -0.000849 df Au 19.841623 13.215511 13.216350 -0.002669 0.004046 0.002271 df S 27.582401 10.518379 18.459450 -0.000747 0.001206 0.000222 df Au 24.216591 12.034457 10.647942 -0.000577 -0.002640 0.001563 df S 27.874778 10.473985 8.442022 -0.002861 -0.000589 -0.001533 df S 30.802910 18.755060 18.087873 -0.001537 -0.002975 -0.000781 df Au 16.172489 10.648978 15.804432 0.004123 -0.003971 0.001085 df S 12.911580 8.321344 17.926604 -0.002190 0.001518 -0.000311 df S 13.134673 8.417825 8.111709 -0.002750 0.002460 0.000924 df S 12.782558 29.225288 8.196204 0.003328 0.001317 0.001123 df Au 19.262825 15.773990 17.812508 -0.002119 -0.000384 -0.000609 df S 19.713585 12.870845 21.191757 0.005122 0.000593 -0.000216 df Au 19.364170 15.799395 8.589126 -0.002484 0.002300 -0.001993 df S 19.629306 12.925272 5.149313 0.013262 -0.000996 0.008200 df Au 13.179063 25.260709 15.679962 -0.007543 -0.000907 0.001345 df Au 10.513530 17.611995 10.355936 -0.002284 0.001881 0.000932 df S 7.559369 15.286410 7.790502 0.001255 0.000312 -0.000640 df S 12.701762 29.293744 17.733968 0.002778 0.000306 -0.000247 df Au 10.180100 11.806319 18.019869 -0.001140 -0.000607 0.000922 df Au 10.384288 11.872681 7.884283 -0.001044 -0.000874 -0.001024 df Au 17.067412 29.915105 17.949925 -0.000070 0.001136 0.001036 df Au 17.146120 29.914583 8.187908 -0.000258 0.000534 -0.000167 df Au 29.153478 14.664153 18.358913 0.001031 -0.000195 0.001145 df Au 29.322422 14.677263 8.344163 0.000863 -0.000096 0.000370 df Au 20.807987 9.138347 7.018384 0.001717 -0.002126 -0.003595 df S 21.968978 5.380209 8.940469 -0.015817 0.003503 0.002618 df Au 21.474986 5.102178 13.259719 0.002149 -0.003312 0.000260 df Au 20.395268 8.830059 19.669383 -0.004185 -0.001194 0.000213 df S 21.036031 5.053323 17.593741 0.010690 0.003705 -0.000284 df Au 25.989772 24.644196 6.894826 0.003594 -0.002234 -0.003991 df S 29.414245 26.429739 9.058308 -0.009484 0.007696 0.003513 df Au 29.368274 26.889055 13.404034 0.003547 -0.003397 0.000209 df Au 26.370130 24.735184 19.904164 -0.000540 0.001868 0.001490 df S 29.557366 26.849698 17.777952 -0.003817 0.004342 -0.000397 df Au 9.769778 22.452798 6.696348 0.000989 0.004050 -0.001135 df S 6.067902 23.599128 8.747913 0.001905 0.005702 0.000021 df Au 6.054060 24.244988 13.059692 0.000177 0.003988 -0.000452 df Au 9.757239 22.660551 19.231823 0.001125 0.004860 0.003147 df S 6.410735 24.799337 17.371392 -0.003309 -0.015945 -0.001606 df Au 18.931596 18.755077 13.137931 0.000098 -0.000689 -0.000716 df C 7.729058 16.343991 4.490567 0.000353 -0.000192 0.000089 df C 14.292089 7.931235 4.871557 0.000145 -0.000362 -0.000127 df C 7.192624 16.328395 21.249528 -0.000327 -0.000177 0.000294 df C 13.852210 7.831932 21.230350 0.000179 -0.000136 -0.000501 df C 3.460347 25.007372 19.144943 0.001540 0.006024 0.000632 df C 3.225653 24.393399 6.978946 -0.001309 -0.004082 0.000525 df C 14.102590 19.955739 2.015678 0.002393 0.005579 -0.001778 df C 14.873952 22.420350 23.370314 -0.000790 -0.005865 0.003047 df C 11.707911 28.856878 21.032048 0.000162 -0.000034 -0.000159 df C 22.421162 30.360879 21.274627 0.000301 0.000571 -0.000586 df C 22.902028 31.110030 5.524187 -0.000044 0.000016 0.000450 df C 11.861308 28.649856 4.900516 -0.000710 -0.000246 0.000336 df C 20.464555 24.325535 3.603812 0.000548 0.000629 0.000494 df C 30.948947 29.098358 7.497777 0.004321 -0.003343 -0.000448 df C 31.770966 28.855616 19.487180 0.001490 -0.002547 0.000351 df C 22.757139 20.988643 24.402210 -0.005673 0.005693 0.002392 df C 30.896961 19.932571 21.351017 -0.000289 0.000332 -0.000249 df C 26.663436 10.083574 21.773136 -0.000176 -0.000439 -0.000744 df C 27.285393 9.736773 5.104435 -0.000187 0.000885 -0.000739 df C 30.540349 19.878942 4.998985 0.000001 0.000267 0.000504 df C 21.627478 14.170148 2.616553 -0.004806 -0.000428 -0.002903 df C 21.035820 2.522431 7.245423 0.007071 0.000068 -0.001404 df C 21.959406 2.314329 19.460067 -0.004922 -0.001516 0.000066 df C 19.872913 13.675727 24.540499 -0.001954 -0.000048 0.000169 df H 7.087998 14.786590 3.280232 0.000214 -0.000164 -0.000046 df H 9.655385 16.897944 3.985229 0.000115 0.000410 0.000073 df H 6.452092 17.967053 4.288088 -0.000413 -0.000398 -0.000229 df H 12.934360 6.701030 3.898860 0.000622 -0.000552 0.000354 df H 16.143231 7.001692 4.996630 0.000308 0.000516 0.000033 df H 14.504283 9.725365 3.862613 -0.000651 0.000065 -0.000295 df H 8.993265 16.081191 22.235875 -0.000174 -0.000460 -0.000007 df H 5.696212 15.230602 22.176249 -0.000475 0.000381 -0.000300 df H 6.694403 18.342236 21.223412 0.000613 0.000112 -0.000053 df H 15.716476 6.921267 21.221527 0.000453 0.000638 0.000039 df H 12.444532 6.584589 22.106823 0.000476 -0.000654 -0.000261 df H 13.973972 9.625580 22.254887 -0.000669 -0.000099 0.000218 df H 3.916531 24.694016 21.141155 0.000089 -0.000324 -0.000052 df H 2.073785 23.605415 18.512124 0.000095 0.000744 -0.000286 df H 2.722463 26.926245 18.886346 0.000271 0.000450 0.000533 df H 1.675372 23.170473 7.603232 -0.000187 0.000290 -0.000093 df H 3.627216 24.062211 4.974793 0.000131 0.000419 0.000074 df H 2.737220 26.387775 7.268864 0.000272 0.000282 0.000255 df H 12.732815 18.451172 1.620309 -0.000304 0.000260 0.000160 df H 16.019227 19.166915 1.953058 -0.000032 -0.000123 0.000007 df H 13.912561 21.488124 0.632446 0.000429 0.000080 -0.000286 df H 16.286217 23.610179 22.426385 0.000344 -0.000171 -0.000133 df H 15.811311 21.068693 24.632944 -0.000519 -0.000061 0.000347 df H 13.554226 23.595819 24.452209 0.000070 0.000635 -0.000508 df H 13.173181 27.921568 22.151641 0.000125 0.000285 0.000010 df H 9.985427 27.701220 21.020788 0.000222 -0.000698 0.000018 df H 11.297584 30.732497 21.819271 -0.000833 -0.000204 -0.000112 df H 22.188745 32.226469 22.153605 0.000725 0.000308 -0.000210 df H 24.419179 29.804582 21.284914 -0.000330 -0.000491 0.000051 df H 21.309460 28.935985 22.284253 -0.000566 0.000343 0.000265 df H 22.760772 33.109025 4.984620 0.000108 0.000031 0.000070 df H 21.971484 29.948973 4.086515 -0.000444 0.000274 -0.000266 df H 24.894894 30.560537 5.688330 -0.000018 -0.000152 0.000094 df H 10.145952 27.482449 4.932102 0.000248 -0.000553 0.000065 df H 13.348239 27.658374 3.857026 0.000216 0.000702 -0.000318 df H 11.463403 30.489559 4.026261 -0.000764 -0.000005 0.000092 df H 20.240283 24.077812 1.555188 0.000053 -0.000305 0.000076 df H 20.929229 26.289253 4.032604 0.000201 0.000170 -0.000295 df H 18.717425 23.804443 4.587050 -0.000012 0.000105 0.000223 df H 30.494773 29.004561 5.479145 -0.000375 0.000180 0.000394 df H 32.991198 28.873932 7.770695 0.000142 -0.000699 -0.000394 df H 30.309838 30.905389 8.282325 0.000225 -0.000266 0.000461 df H 31.508982 30.846412 18.974632 0.000158 -0.000198 0.000062 df H 33.703240 28.239251 19.061720 0.000359 -0.000259 0.000346 df H 31.382420 28.599951 21.504974 -0.000184 -0.000020 -0.000001 df H 21.143918 19.690520 24.315310 0.000202 -0.000241 -0.000189 df H 22.419501 22.441566 25.840180 -0.000697 -0.000195 0.000134 df H 24.482665 19.923242 24.832372 -0.000014 0.000379 -0.000075 df H 30.783362 22.002489 21.267683 -0.000892 0.000132 0.000093 df H 32.706555 19.352176 22.183570 0.000398 0.000919 -0.000384 df H 29.319607 19.198469 22.471842 0.000347 -0.000451 0.000088 df H 25.864633 8.176439 21.948565 0.000511 -0.000161 0.000046 df H 25.255161 11.485558 22.354717 -0.000202 -0.000012 -0.000080 df H 28.371140 10.242504 22.941826 0.000215 0.000446 0.000182 df H 26.583916 7.787355 5.017685 0.000423 0.000067 -0.000134 df H 29.089185 9.885114 4.090617 0.000054 0.000365 -0.000098 df H 25.896834 11.015474 4.269192 0.000113 0.000012 0.000246 df H 30.309034 21.940964 5.011645 -0.000805 0.000157 -0.000055 df H 28.899083 19.008923 4.085463 0.000186 -0.000432 -0.000357 df H 32.280580 19.365429 3.992656 0.000426 0.000694 0.000152 df H 23.632895 13.737540 2.888462 0.000082 -0.000714 -0.000762 df H 21.378819 16.229072 2.604946 0.000294 0.000056 0.000352 df H 20.947036 13.352361 0.836414 -0.000813 0.000472 -0.000142 df H 19.110145 2.663393 6.494873 0.000169 0.000011 -0.000298 df H 21.139068 0.939126 8.576926 -0.000492 0.000155 0.000468 df H 22.396344 2.239105 5.710340 0.000195 -0.000497 0.000862 df H 23.668780 2.714276 20.564301 0.000036 0.000188 0.000170 df H 22.334834 0.761086 18.143288 0.000372 0.000166 0.000190 df H 20.389469 1.808429 20.714082 0.000168 -0.000165 0.000071 df H 21.443702 14.986512 24.875801 -0.000114 0.000305 -0.000158 df H 20.188110 11.925422 25.603413 0.000185 0.000110 0.000020 df H 18.075950 14.533861 25.117976 -0.000038 -0.000077 0.000072 df binding energy -20.5925378Ha -560.35170eV -12922.271kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2917167Ha Electrostatic = -2.5458647Ha Exchange-correlation = 7.3036842Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3645628Ha ===================== Total DFT-D energy = -18978.7749478Ha Total Energy Binding E Time Iter Ef -18978.774948Ha -20.5925378Ha 13.3m 15 Df binding energy extrapolated to T=0K -20.5925378 Ha -560.35170 eV Evaluating last optimization step: Predicted energy change = -0.016392 Ha Actual energy change = -0.007796 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.402758 10.404240 9.348898 2 S 6.928183 10.863050 11.156831 3 Au 8.661921 10.597680 4.534100 4 S 7.253645 11.266288 2.736239 5 Au 9.504438 12.946197 6.929763 6 Au 11.773158 14.141033 8.375351 7 Au 6.987259 13.363620 5.487845 8 Au 7.665267 8.025223 6.936796 9 Au 5.459804 9.426109 8.290065 10 Au 8.612026 5.647260 5.537492 11 Au 12.281114 11.836071 7.000034 12 Au 14.363945 10.821908 8.481619 13 Au 11.760490 14.116480 5.555436 14 Au 14.431325 10.750678 5.644107 15 Au 7.210601 11.010152 6.897007 16 S 3.910276 8.068158 9.501174 17 S 16.342551 9.966536 4.388789 18 Au 12.832672 8.852110 7.042337 19 Au 11.104392 10.949805 9.372825 20 S 12.116635 11.922381 11.284992 21 Au 11.419595 10.884885 4.534648 22 S 12.207461 11.757956 2.421257 23 Au 12.742811 6.368681 8.449330 24 S 11.354469 16.284362 4.580687 25 S 11.339087 16.205082 9.504119 26 Au 10.499735 6.993347 6.993791 27 S 14.595978 5.566086 9.768320 28 Au 12.814868 6.368360 5.634648 29 S 14.750697 5.542594 4.467326 30 S 16.300198 9.924751 9.571690 31 Au 8.558113 5.635196 8.363345 32 S 6.832514 4.403465 9.486350 33 S 6.950570 4.454521 4.292531 34 S 6.764239 15.465356 4.337244 35 Au 10.193448 8.347236 9.425973 36 S 10.431980 6.810958 11.214195 37 Au 10.247077 8.360680 4.545170 38 S 10.387382 6.839759 2.724899 39 Au 6.974060 13.367392 8.297478 40 Au 5.563520 9.319866 5.480126 41 S 4.000246 8.089220 4.122556 42 S 6.721483 15.501582 9.384412 43 Au 5.387077 6.247635 9.535704 44 Au 5.495129 6.282752 4.172183 45 Au 9.031686 15.830392 9.498691 46 Au 9.073336 15.830116 4.332854 47 Au 15.427356 7.759936 9.715118 48 Au 15.516758 7.766873 4.415541 49 Au 11.011112 4.835805 3.713969 50 S 11.625483 2.847084 4.731092 51 Au 11.364073 2.699956 7.016741 52 Au 10.792711 4.672666 10.408589 53 S 11.131788 2.674103 9.310207 54 Au 13.753195 13.041147 3.648585 55 S 15.565348 13.986016 4.793450 56 Au 15.541021 14.229075 7.093109 57 Au 13.954472 13.089296 10.532830 58 S 15.641084 14.208248 9.407687 59 Au 5.169944 11.881509 3.543555 60 S 3.210995 12.488121 4.629196 61 Au 3.203670 12.829895 6.910892 62 Au 5.163309 11.991447 10.177042 63 S 3.392415 13.123244 9.192545 64 Au 10.018169 9.924759 6.952294 65 C 4.090041 8.648868 2.376306 66 C 7.563048 4.197029 2.577917 67 C 3.806173 8.640615 11.244766 68 C 7.330274 4.144480 11.234617 69 C 1.831137 13.233331 10.131068 70 C 1.706942 12.908431 3.693099 71 C 7.462769 10.560122 1.066651 72 C 7.870956 11.864339 12.367037 73 C 6.195560 15.270402 11.129681 74 C 11.864768 16.066285 11.258048 75 C 12.119231 16.462719 2.923274 76 C 6.276734 15.160851 2.593242 77 C 10.829376 12.872519 1.907055 78 C 16.377478 15.398188 3.967653 79 C 16.812471 15.269734 10.312172 80 C 12.042559 11.106712 12.913094 81 C 16.349967 10.547862 11.298472 82 C 14.109683 5.335997 11.521847 83 C 14.438808 5.152478 2.701151 84 C 16.161257 10.519483 2.645349 85 C 11.444769 7.498519 1.384620 86 C 11.131677 1.334813 3.834113 87 C 11.620417 1.224690 10.297824 88 C 10.516293 7.236883 12.986273 89 H 3.750807 7.824727 1.735824 90 H 5.109410 8.942007 2.108892 91 H 3.414300 9.507755 2.269159 92 H 6.844569 3.546032 2.063188 93 H 8.542630 3.705136 2.644103 94 H 7.675336 5.146441 2.044007 95 H 4.759031 8.509800 11.766718 96 H 3.014306 8.059687 11.735166 97 H 3.542525 9.706293 11.230946 98 H 8.316801 3.662577 11.229949 99 H 6.585363 3.484415 11.698427 100 H 7.394708 5.093638 11.776779 101 H 2.072539 13.067510 11.187417 102 H 1.097400 12.491448 9.796194 103 H 1.440666 14.248755 9.994224 104 H 0.886568 12.261286 4.023457 105 H 1.919440 12.733174 2.632547 106 H 1.448474 13.963809 3.846517 107 H 6.737916 9.763940 0.857431 108 H 8.477010 10.142695 1.033514 109 H 7.362210 11.371025 0.334676 110 H 8.618295 12.493968 11.867532 111 H 8.366985 11.149072 13.035193 112 H 7.172587 12.486370 12.939552 113 H 6.970947 14.775458 11.722144 114 H 5.284060 14.658854 11.123722 115 H 5.978424 16.262937 11.546261 116 H 11.741778 17.053513 11.723183 117 H 12.922073 15.771906 11.263492 118 H 11.276481 15.312264 11.792319 119 H 12.044482 17.520541 2.637747 120 H 11.626808 15.848314 2.162491 121 H 13.173811 16.171940 3.010134 122 H 5.369007 14.543086 2.609956 123 H 7.063584 14.636181 2.041050 124 H 6.066172 16.134380 2.130606 125 H 10.710697 12.741429 0.822970 126 H 11.075271 13.911673 2.133962 127 H 9.904835 12.596769 2.427362 128 H 16.137139 15.348553 2.899439 129 H 17.458190 15.279427 4.112074 130 H 16.039276 16.354428 4.382818 131 H 16.673835 16.323218 10.040943 132 H 17.834986 14.943568 10.087028 133 H 16.606861 15.134442 11.379942 134 H 11.188879 10.419774 12.867108 135 H 11.863889 11.875565 13.674034 136 H 12.955668 10.542926 13.140725 137 H 16.289853 11.643216 11.254373 138 H 17.307564 10.240731 11.739039 139 H 15.515268 10.159392 11.891586 140 H 13.686974 4.326785 11.614680 141 H 13.364456 6.077895 11.829607 142 H 15.013361 5.420100 12.140292 143 H 14.067603 4.120891 2.655245 144 H 15.393334 5.230977 2.164661 145 H 13.704014 5.829138 2.259159 146 H 16.038850 11.610658 2.652048 147 H 15.292736 10.059089 2.161934 148 H 17.082147 10.247744 2.112823 149 H 12.505989 7.269593 1.528508 150 H 11.313184 8.588055 1.378478 151 H 11.084694 7.065765 0.442611 152 H 10.112653 1.409407 3.436939 153 H 11.186313 0.496964 4.538714 154 H 11.851635 1.184883 3.021782 155 H 12.524979 1.436333 10.882160 156 H 11.819085 0.402750 9.601015 157 H 10.789643 0.956979 10.961420 158 H 11.347518 7.930521 13.163707 159 H 10.683088 6.310661 13.548743 160 H 9.565381 7.690988 13.291861 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.016578 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2256 primitive internals Geometry optimization: predicted energy change is -0.005133 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.262674 Norm of Displacement of Cartesian Coordinates: 0.719112 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 28 -18978.7749478 -0.0077962 0.010221 0.157659 Step 28 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.779615E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.102214E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.157659E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.414608Ha -20.2321981Ha 1.43E-02 13.5m 1 Ef -18978.412122Ha -20.2297118Ha 1.12E-02 13.6m 2 Ef -18978.419530Ha -20.2371195Ha 2.34E-03 13.6m 3 Ef -18978.418962Ha -20.2365517Ha 1.15E-03 13.6m 4 Ef -18978.418844Ha -20.2364337Ha 6.88E-04 13.6m 5 Ef -18978.418812Ha -20.2364022Ha 3.60E-04 13.6m 6 Ef -18978.418823Ha -20.2364130Ha 8.64E-05 13.7m 7 Ef -18978.418834Ha -20.2364240Ha 4.10E-05 13.7m 8 Ef -18978.418836Ha -20.2364261Ha 1.83E-05 13.7m 9 Ef -18978.418837Ha -20.2364274Ha 1.11E-05 13.7m 10 Ef -18978.418839Ha -20.2364288Ha 6.36E-06 13.7m 11 Ef -18978.418840Ha -20.2364301Ha 2.72E-06 13.8m 12 Ef -18978.418841Ha -20.2364308Ha 1.25E-06 13.8m 13 Ef -18978.418841Ha -20.2364310Ha 7.33E-07 13.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15781Ha -4.294eV Energy of Lowest Unoccupied Molecular Orbital: -0.12224Ha -3.326eV 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 15.857136 19.657895 17.667700 0.003600 -0.000555 0.003125 df S 13.081459 20.512204 21.102000 0.000529 0.009153 -0.008713 df Au 16.364129 20.033456 8.565970 0.002477 0.001449 0.000471 df S 13.711069 21.301589 5.164674 -0.007324 -0.015084 0.003889 df Au 17.953848 24.464026 13.097203 -0.000221 0.005385 0.000424 df Au 22.240124 26.719548 15.836067 0.005540 0.000680 0.001068 df Au 13.201564 25.255650 10.367086 -0.005870 -0.002123 -0.002322 df Au 14.479591 15.165558 13.103703 -0.004000 -0.003148 -0.000724 df Au 10.311298 17.807588 15.657280 -0.003384 0.003505 0.000713 df Au 16.273619 10.672407 10.459541 0.003324 -0.003375 -0.001948 df Au 23.197286 22.365753 13.234474 -0.005315 -0.003058 -0.000071 df Au 27.125196 20.447619 16.038639 0.002834 0.004913 0.001982 df Au 22.218582 26.675123 10.506504 0.004139 0.000382 -0.000010 df Au 27.258283 20.310473 10.671431 0.002093 0.005004 0.001070 df Au 13.619230 20.806613 13.028955 0.005411 -0.003129 -0.000015 df S 7.369981 15.251410 17.939694 0.002377 -0.001705 -0.000546 df S 30.868352 18.846122 8.292557 0.001090 -0.001507 -0.000874 df Au 24.237772 16.728010 13.315688 0.005640 -0.001558 -0.000657 df Au 20.958445 20.702102 17.717448 -0.002807 0.003186 -0.000182 df S 22.867612 22.557931 21.325101 0.013159 -0.015101 -0.004860 df Au 21.577037 20.568580 8.574626 -0.002382 0.003227 -0.001096 df S 23.062302 22.219816 4.578387 -0.000261 -0.001845 0.001149 df Au 24.073693 12.035745 15.973279 -0.001830 -0.001311 -0.001816 df S 21.458480 30.777579 8.679268 -0.002948 -0.000362 -0.001495 df S 21.421398 30.612470 17.980678 -0.004402 -0.000877 -0.000916 df Au 19.834535 13.216757 13.217094 -0.002898 0.003940 0.002082 df S 27.567967 10.510081 18.469628 -0.000947 0.001232 0.000168 df Au 24.216626 12.036834 10.659913 -0.000656 -0.002627 0.001744 df S 27.884312 10.479609 8.464293 -0.002543 -0.000622 -0.001642 df S 30.784263 18.749443 18.099836 -0.001635 -0.002699 -0.000653 df Au 16.162506 10.652604 15.800875 0.004088 -0.003982 0.001128 df S 12.900347 8.328508 17.921805 -0.002074 0.001491 -0.000384 df S 13.142687 8.422700 8.093066 -0.002701 0.002533 0.000934 df S 12.787738 29.221172 8.181920 0.003284 0.001334 0.001204 df Au 19.247168 15.778277 17.817262 -0.002326 -0.000424 -0.000389 df S 19.694483 12.877504 21.198009 0.005483 0.000592 -0.000311 df Au 19.344698 15.798648 8.589181 -0.002164 0.002287 -0.002208 df S 19.605474 12.944087 5.131830 0.011894 -0.001131 0.008330 df Au 13.172508 25.260543 15.675727 -0.007429 -0.000706 0.001039 df Au 10.511299 17.610230 10.348593 -0.002382 0.001814 0.001070 df S 7.559571 15.286637 7.779650 0.001342 0.000610 -0.000652 df S 12.694081 29.295282 17.725415 0.002765 0.000409 -0.000247 df Au 10.163867 11.811468 18.007309 -0.001180 -0.000563 0.000839 df Au 10.388719 11.875452 7.869226 -0.001002 -0.000914 -0.001008 df Au 17.059754 29.912482 17.950360 -0.000051 0.001197 0.000950 df Au 17.150521 29.915304 8.194191 -0.000191 0.000541 -0.000291 df Au 29.140468 14.655331 18.362671 0.001020 -0.000274 0.001038 df Au 29.304931 14.690998 8.348702 0.000642 0.000061 0.000596 df Au 20.813505 9.175735 7.025206 0.001879 -0.002069 -0.003757 df S 22.018497 5.414237 8.921851 -0.015115 0.004068 0.002645 df Au 21.507575 5.153153 13.241663 0.001541 -0.003880 0.000099 df Au 20.390999 8.844661 19.663970 -0.004641 -0.001237 0.000416 df S 21.041174 5.077467 17.573849 0.011942 0.004433 -0.000299 df Au 25.990590 24.640338 6.893943 0.003959 -0.002112 -0.004290 df S 29.454096 26.380952 9.032590 -0.009624 0.006892 0.003723 df Au 29.393588 26.842212 13.378691 0.003830 -0.003244 0.000158 df Au 26.361307 24.715519 19.878652 -0.000366 0.001632 0.001664 df S 29.576800 26.789681 17.753330 -0.004294 0.004727 -0.000546 df Au 9.772152 22.435752 6.709736 0.000861 0.003733 -0.001265 df S 6.072610 23.558499 8.778526 0.002428 0.006560 -0.000058 df Au 6.086063 24.259159 13.083139 -0.000290 0.003825 -0.000296 df Au 9.745659 22.643723 19.243087 0.000424 0.004271 0.003781 df S 6.452703 24.872789 17.387437 -0.002735 -0.015617 -0.001850 df Au 18.920705 18.756074 13.140142 0.000120 -0.000639 -0.000693 df C 7.720824 16.344080 4.479249 0.000408 -0.000318 -0.000059 df C 14.308098 7.947630 4.853967 0.000340 -0.000323 -0.000031 df C 7.175386 16.331899 21.234941 -0.000346 -0.000033 0.000169 df C 13.841095 7.842363 21.226442 0.000220 -0.000205 -0.000384 df C 3.479048 24.995885 19.132401 0.001696 0.006106 0.000533 df C 3.235426 24.383372 7.014660 -0.001445 -0.004282 0.000583 df C 14.094903 19.900152 2.036719 0.002652 0.005731 -0.002021 df C 14.921881 22.468195 23.288774 -0.000121 -0.005373 0.002669 df C 11.691459 28.868807 21.022363 0.000118 -0.000190 -0.000161 df C 22.399426 30.314234 21.297001 0.000391 0.000387 -0.000643 df C 22.905177 31.120078 5.547705 -0.000045 0.000079 0.000444 df C 11.888736 28.631284 4.882568 -0.000658 -0.000251 0.000365 df C 20.444510 24.311327 3.608514 0.000198 0.000421 0.000593 df C 30.906463 29.108167 7.491636 0.004218 -0.003117 -0.000554 df C 31.780465 28.808484 19.460824 0.001757 -0.002654 0.000266 df C 22.781534 20.951259 24.370740 -0.005680 0.005986 0.002521 df C 30.883774 19.911161 21.368420 -0.000134 0.000319 -0.000135 df C 26.647505 10.084212 21.784650 -0.000114 -0.000476 -0.000516 df C 27.296727 9.707740 5.134626 -0.000091 0.000852 -0.000608 df C 30.518166 19.896386 4.999861 0.000031 0.000436 0.000442 df C 21.698285 14.207606 2.684591 -0.004517 -0.000228 -0.002925 df C 20.937477 2.582651 7.267047 0.006840 -0.000212 -0.001181 df C 22.062557 2.365826 19.429742 -0.005453 -0.001828 -0.000084 df C 19.868457 13.679382 24.546711 -0.002005 -0.000064 0.000184 df H 7.074221 14.787891 3.270728 0.000261 -0.000101 -0.000019 df H 9.646140 16.894466 3.967715 0.000099 0.000377 0.000062 df H 6.445979 17.969636 4.281468 -0.000437 -0.000338 -0.000191 df H 12.947908 6.728380 3.870279 0.000517 -0.000596 0.000273 df H 16.155097 7.010102 4.978975 0.000317 0.000476 0.000068 df H 14.530590 9.745843 3.854597 -0.000691 0.000081 -0.000307 df H 8.977643 16.087699 22.219415 -0.000142 -0.000522 0.000016 df H 5.683825 15.229406 22.163775 -0.000410 0.000380 -0.000295 df H 6.671298 18.344253 21.211081 0.000586 0.000085 -0.000056 df H 15.700035 6.921179 21.216801 0.000385 0.000597 0.000013 df H 12.428130 6.604472 22.107359 0.000524 -0.000615 -0.000284 df H 13.973552 9.638082 22.246285 -0.000671 -0.000073 0.000227 df H 3.920298 24.667291 21.129477 0.000149 -0.000378 -0.000091 df H 2.125233 23.576036 18.468302 -0.000152 0.000650 -0.000382 df H 2.708624 26.904115 18.889580 0.000379 0.000434 0.000630 df H 1.676750 23.173320 7.644073 -0.000223 0.000207 -0.000083 df H 3.628488 24.047115 5.009606 0.000145 0.000441 0.000046 df H 2.763609 26.381448 7.303689 0.000300 0.000179 0.000252 df H 12.728143 18.383954 1.676471 -0.000370 0.000251 0.000106 df H 16.013166 19.114815 1.981931 -0.000039 -0.000145 0.000050 df H 13.892947 21.403796 0.624669 0.000319 0.000074 -0.000270 df H 16.306993 23.632491 22.275960 0.000505 -0.000388 -0.000199 df H 15.895790 21.151527 24.560849 -0.000482 -0.000155 0.000354 df H 13.630053 23.670162 24.375041 -0.000051 0.000631 -0.000671 df H 13.148916 27.927961 22.147538 0.000100 0.000257 0.000051 df H 9.961841 27.724403 21.010336 0.000191 -0.000736 0.000047 df H 11.292301 30.749380 21.804028 -0.000778 -0.000090 -0.000109 df H 22.158108 32.168795 22.196301 0.000650 0.000278 -0.000198 df H 24.398362 29.760676 21.310615 -0.000267 -0.000522 0.000019 df H 21.284642 28.876245 22.283838 -0.000617 0.000397 0.000239 df H 22.760856 33.119272 5.010366 0.000124 -0.000012 0.000108 df H 21.976642 29.958378 4.109336 -0.000406 0.000323 -0.000252 df H 24.898678 30.573203 5.710098 -0.000056 -0.000156 0.000025 df H 10.169295 27.469711 4.906718 0.000245 -0.000567 0.000032 df H 13.380056 27.628351 3.856461 0.000229 0.000725 -0.000347 df H 11.504313 30.467687 3.995927 -0.000768 -0.000006 0.000105 df H 20.219383 24.066158 1.559406 -0.000067 -0.000256 -0.000013 df H 20.897711 26.277189 4.039908 0.000188 0.000040 -0.000333 df H 18.700607 23.780177 4.591156 0.000044 0.000185 0.000128 df H 30.434859 29.030009 5.476282 -0.000347 0.000129 0.000407 df H 32.956462 28.929816 7.741206 0.000124 -0.000719 -0.000372 df H 30.235085 30.889893 8.306484 0.000280 -0.000288 0.000461 df H 31.518590 30.796469 18.937919 0.000161 -0.000279 0.000000 df H 33.713660 28.190909 19.043023 0.000247 -0.000256 0.000391 df H 31.387176 28.561611 21.479030 -0.000202 -0.000042 0.000088 df H 21.163794 19.658490 24.287151 0.000174 -0.000278 -0.000243 df H 22.474727 22.376371 25.843075 -0.000672 -0.000201 0.000125 df H 24.511306 19.872809 24.749157 -0.000112 0.000377 0.000140 df H 30.782276 21.981890 21.293763 -0.000877 0.000111 0.000035 df H 32.689303 19.316045 22.199139 0.000352 0.000837 -0.000327 df H 29.302765 19.180167 22.486079 0.000346 -0.000478 0.000093 df H 25.838595 8.181762 21.962207 0.000537 -0.000037 0.000004 df H 25.245882 11.493207 22.364486 -0.000179 -0.000074 -0.000115 df H 28.355860 10.235694 22.952532 0.000123 0.000418 0.000100 df H 26.604486 7.754078 5.068333 0.000303 0.000083 -0.000184 df H 29.098628 9.854482 4.117818 -0.000044 0.000330 -0.000072 df H 25.900270 10.969563 4.285569 0.000040 0.000123 0.000209 df H 30.295772 21.959064 5.016665 -0.000819 0.000107 -0.000043 df H 28.869778 19.034194 4.092399 0.000209 -0.000390 -0.000297 df H 32.251556 19.377669 3.984815 0.000358 0.000732 0.000083 df H 23.690881 13.775464 3.037651 0.000060 -0.000830 -0.000759 df H 21.448620 16.265976 2.674691 0.000290 -0.000096 0.000468 df H 21.093213 13.399157 0.873450 -0.000507 0.000450 -0.000248 df H 18.994775 2.787991 6.577670 0.000009 0.000246 -0.000282 df H 21.030093 0.998424 8.598219 -0.000481 0.000148 0.000523 df H 22.238685 2.252711 5.689765 0.000356 -0.000499 0.000662 df H 23.772284 2.812931 20.515298 0.000137 0.000261 0.000284 df H 22.465869 0.822727 18.109045 0.000393 0.000168 0.000175 df H 20.520650 1.818057 20.700801 0.000118 -0.000183 0.000159 df H 21.441316 14.988402 24.877886 -0.000148 0.000296 -0.000187 df H 20.186091 11.927741 25.606508 0.000202 0.000139 0.000007 df H 18.074150 14.538308 25.131242 -0.000047 -0.000074 0.000082 df binding energy -20.6018383Ha -560.60478eV -12928.107kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.5219667Ha Electrostatic = -2.3254535Ha Exchange-correlation = 7.3050669Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3654074Ha ===================== Total DFT-D energy = -18978.7842484Ha Total Energy Binding E Time Iter Ef -18978.784248Ha -20.6018383Ha 13.9m 15 Df binding energy extrapolated to T=0K -20.6018383 Ha -560.60478 eV Evaluating last optimization step: Predicted energy change = -0.005133 Ha Actual energy change = -0.009301 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.391235 10.402510 9.349344 2 S 6.922410 10.854591 11.166697 3 Au 8.659524 10.601248 4.532916 4 S 7.255585 11.272315 2.733028 5 Au 9.500767 12.945805 6.930741 6 Au 11.768967 14.139376 8.380086 7 Au 6.985967 13.364714 5.486026 8 Au 7.662270 8.025268 6.934181 9 Au 5.456504 9.423370 8.285476 10 Au 8.611629 5.647595 5.534951 11 Au 12.275475 11.835447 7.003382 12 Au 14.354035 10.820414 8.487282 13 Au 11.757567 14.115867 5.559802 14 Au 14.424462 10.747840 5.647078 15 Au 7.206986 11.010385 6.894626 16 S 3.900026 8.070699 9.493277 17 S 16.334828 9.972939 4.388232 18 Au 12.826076 8.852082 7.046359 19 Au 11.090732 10.955081 9.375670 20 S 12.101019 11.937143 11.284757 21 Au 11.418076 10.884424 4.537497 22 S 12.204044 11.758220 2.422778 23 Au 12.739250 6.369042 8.452695 24 S 11.355338 16.286794 4.592871 25 S 11.335716 16.199422 9.514965 26 Au 10.495984 6.994007 6.994185 27 S 14.588340 5.561695 9.773706 28 Au 12.814887 6.369618 5.640983 29 S 14.755742 5.545570 4.479111 30 S 16.290331 9.921778 9.578021 31 Au 8.552830 5.637115 8.361463 32 S 6.826570 4.407257 9.483811 33 S 6.954810 4.457101 4.282666 34 S 6.766979 15.463178 4.329686 35 Au 10.185162 8.349505 9.428489 36 S 10.421872 6.814482 11.217503 37 Au 10.236773 8.360285 4.545199 38 S 10.374770 6.849716 2.715647 39 Au 6.970591 13.367304 8.295238 40 Au 5.562340 9.318932 5.476239 41 S 4.000353 8.089340 4.116814 42 S 6.717418 15.502395 9.379886 43 Au 5.378487 6.250360 9.529058 44 Au 5.497473 6.284219 4.164215 45 Au 9.027633 15.829004 9.498922 46 Au 9.075665 15.830497 4.336179 47 Au 15.420472 7.755267 9.717107 48 Au 15.507502 7.774142 4.417943 49 Au 11.014033 4.855590 3.717579 50 S 11.651687 2.865091 4.721240 51 Au 11.381318 2.726931 7.007186 52 Au 10.790452 4.680393 10.405725 53 S 11.134510 2.686880 9.299680 54 Au 13.753628 13.039105 3.648118 55 S 15.586436 13.960199 4.779841 56 Au 15.554417 14.204287 7.079698 57 Au 13.949803 13.078889 10.519329 58 S 15.651369 14.176489 9.394658 59 Au 5.171200 11.872489 3.550640 60 S 3.213487 12.466621 4.645396 61 Au 3.220606 12.837394 6.923299 62 Au 5.157181 11.982542 10.183003 63 S 3.414623 13.162113 9.201036 64 Au 10.012406 9.925287 6.953463 65 C 4.085684 8.648915 2.370317 66 C 7.571519 4.205705 2.568609 67 C 3.797051 8.642469 11.237047 68 C 7.324392 4.150000 11.232550 69 C 1.841033 13.227253 10.124431 70 C 1.712114 12.903125 3.711998 71 C 7.458702 10.530707 1.077786 72 C 7.896319 11.889657 12.323889 73 C 6.186853 15.276715 11.124555 74 C 11.853266 16.041602 11.269887 75 C 12.120898 16.468036 2.935719 76 C 6.291248 15.151023 2.583744 77 C 10.818769 12.865000 1.909543 78 C 16.354996 15.403379 3.964403 79 C 16.817498 15.244793 10.298224 80 C 12.055469 11.086929 12.896440 81 C 16.342989 10.536533 11.307681 82 C 14.101252 5.336335 11.527940 83 C 14.444806 5.137115 2.717127 84 C 16.149518 10.528714 2.645813 85 C 11.482238 7.518342 1.420624 86 C 11.079636 1.366680 3.845556 87 C 11.675003 1.251941 10.281777 88 C 10.513935 7.238817 12.989560 89 H 3.743516 7.825415 1.730795 90 H 5.104517 8.940166 2.099624 91 H 3.411065 9.509122 2.265655 92 H 6.851738 3.560505 2.048063 93 H 8.548909 3.709586 2.634760 94 H 7.689257 5.157278 2.039765 95 H 4.750764 8.513244 11.758008 96 H 3.007751 8.059055 11.728565 97 H 3.530299 9.707361 11.224420 98 H 8.308101 3.662530 11.227447 99 H 6.576683 3.494936 11.698711 100 H 7.394485 5.100253 11.772227 101 H 2.074532 13.053368 11.181238 102 H 1.124625 12.475901 9.773005 103 H 1.433342 14.237045 9.995935 104 H 0.887298 12.262793 4.045069 105 H 1.920113 12.725185 2.650969 106 H 1.462439 13.960461 3.864946 107 H 6.735443 9.728369 0.887150 108 H 8.473803 10.115125 1.048793 109 H 7.351831 11.326401 0.330561 110 H 8.629289 12.505776 11.787930 111 H 8.411690 11.192906 12.997041 112 H 7.212713 12.525710 12.898716 113 H 6.958107 14.778841 11.719972 114 H 5.271579 14.671122 11.118191 115 H 5.975628 16.271871 11.538194 116 H 11.725566 17.022993 11.745777 117 H 12.911057 15.748672 11.277092 118 H 11.263348 15.280651 11.792099 119 H 12.044527 17.525964 2.651371 120 H 11.629538 15.853291 2.174567 121 H 13.175813 16.178642 3.021654 122 H 5.381359 14.536345 2.596523 123 H 7.080421 14.620294 2.040751 124 H 6.087820 16.122806 2.114553 125 H 10.699637 12.735262 0.825202 126 H 11.058593 13.905290 2.137827 127 H 9.895935 12.583928 2.429535 128 H 16.105434 15.362019 2.897924 129 H 17.439808 15.308999 4.096470 130 H 15.999718 16.346227 4.395602 131 H 16.678920 16.296790 10.021515 132 H 17.840500 14.917987 10.077134 133 H 16.609378 15.114154 11.366213 134 H 11.199398 10.402825 12.852207 135 H 11.893113 11.841065 13.675566 136 H 12.970824 10.516238 13.096690 137 H 16.289279 11.632315 11.268174 138 H 17.298434 10.221611 11.747278 139 H 15.506355 10.149707 11.899121 140 H 13.673195 4.329602 11.621899 141 H 13.359545 6.081943 11.834776 142 H 15.005275 5.416496 12.145957 143 H 14.078488 4.103281 2.682046 144 H 15.398331 5.214767 2.179056 145 H 13.705833 5.804843 2.267825 146 H 16.031832 11.620236 2.654705 147 H 15.277228 10.072462 2.165604 148 H 17.066788 10.254221 2.108674 149 H 12.536674 7.289662 1.607456 150 H 11.350121 8.607584 1.415386 151 H 11.162048 7.090528 0.462210 152 H 10.051602 1.475342 3.480753 153 H 11.128646 0.528343 4.549982 154 H 11.768205 1.192083 3.010894 155 H 12.579751 1.488539 10.856228 156 H 11.888426 0.435368 9.582894 157 H 10.859060 0.962074 10.954392 158 H 11.346256 7.931521 13.164810 159 H 10.682019 6.311889 13.550381 160 H 9.564428 7.693341 13.298881 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.017238 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2256 primitive internals Geometry optimization: predicted energy change is -0.005139 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.290385 Norm of Displacement of Cartesian Coordinates: 0.833362 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 29 -18978.7842484 -0.0093006 0.009283 0.215627 Step 29 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.930057E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.928261E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.215627E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.422596Ha -20.2401858Ha 1.43E-02 14.0m 1 Ef -18978.421430Ha -20.2390201Ha 1.12E-02 14.0m 2 Ef -18978.428864Ha -20.2464539Ha 2.36E-03 14.0m 3 Ef -18978.428287Ha -20.2458770Ha 1.14E-03 14.1m 4 Ef -18978.428170Ha -20.2457602Ha 6.78E-04 14.1m 5 Ef -18978.428141Ha -20.2457308Ha 3.50E-04 14.1m 6 Ef -18978.428154Ha -20.2457438Ha 8.82E-05 14.1m 7 Ef -18978.428164Ha -20.2457542Ha 4.43E-05 14.1m 8 Ef -18978.428168Ha -20.2457584Ha 2.25E-05 14.2m 9 Ef -18978.428170Ha -20.2457599Ha 1.15E-05 14.2m 10 Ef -18978.428171Ha -20.2457607Ha 6.21E-06 14.2m 11 Ef -18978.428171Ha -20.2457610Ha 2.83E-06 14.2m 12 Ef -18978.428171Ha -20.2457611Ha 1.56E-06 14.2m 13 Ef -18978.428171Ha -20.2457612Ha 9.25E-07 14.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15804Ha -4.301eV Energy of Lowest Unoccupied Molecular Orbital: -0.12200Ha -3.320eV 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 15.835598 19.654881 17.663029 0.003990 -0.000472 0.002973 df S 13.073991 20.496005 21.118377 0.000083 0.007931 -0.008597 df Au 16.361103 20.038955 8.558287 0.002557 0.001422 0.000398 df S 13.715238 21.312395 5.154085 -0.007419 -0.015342 0.004396 df Au 17.949604 24.461823 13.093082 -0.000269 0.005355 0.000421 df Au 22.235854 26.714797 15.838142 0.005522 0.000717 0.001205 df Au 13.201358 25.255743 10.358044 -0.005894 -0.002048 -0.002357 df Au 14.475231 15.165002 13.094254 -0.004010 -0.003118 -0.000747 df Au 10.306987 17.801768 15.644737 -0.003341 0.003262 0.000548 df Au 16.273553 10.671870 10.450310 0.003190 -0.003392 -0.001837 df Au 23.188852 22.362581 13.234215 -0.005321 -0.002961 -0.000233 df Au 27.109237 20.442268 16.041281 0.002742 0.005280 0.002151 df Au 22.215732 26.671063 10.506958 0.004069 0.000442 -0.000087 df Au 27.246492 20.302021 10.669149 0.002252 0.004732 0.000987 df Au 13.614269 20.806155 13.019724 0.005536 -0.003160 -0.000067 df S 7.352473 15.256015 17.921584 0.002248 -0.001514 -0.000539 df S 30.854097 18.854295 8.282271 0.000939 -0.001537 -0.000707 df Au 24.226571 16.726184 13.317149 0.005624 -0.001605 -0.000704 df Au 20.933698 20.710842 17.717118 -0.003071 0.002917 -0.000112 df S 22.839837 22.585081 21.318499 0.013469 -0.015462 -0.005530 df Au 21.575029 20.566627 8.574807 -0.002311 0.003523 -0.001028 df S 23.047443 22.220858 4.573844 0.000172 -0.002042 0.001116 df Au 24.069478 12.035039 15.973776 -0.001570 -0.001377 -0.001960 df S 21.463450 30.778251 8.692270 -0.003021 -0.000470 -0.001277 df S 21.419726 30.600413 17.994640 -0.004414 -0.000879 -0.001026 df Au 19.828775 13.217079 13.212786 -0.003141 0.003863 0.001821 df S 27.556626 10.499796 18.472999 -0.000987 0.001264 0.000143 df Au 24.217712 12.037645 10.666432 -0.000839 -0.002925 0.001816 df S 27.894378 10.481961 8.480975 -0.002565 -0.000681 -0.001768 df S 30.770485 18.740615 18.099280 -0.001741 -0.002389 -0.000525 df Au 16.154126 10.655861 15.792694 0.004064 -0.004075 0.001198 df S 12.891134 8.336075 17.913385 -0.001873 0.001523 -0.000471 df S 13.151244 8.426696 8.069881 -0.002756 0.002576 0.000950 df S 12.796181 29.213514 8.159269 0.003255 0.001337 0.001240 df Au 19.228536 15.782001 17.817212 -0.002548 -0.000470 -0.000094 df S 19.665754 12.890869 21.205754 0.005663 0.000527 -0.000387 df Au 19.329977 15.796477 8.585071 -0.001358 0.002432 -0.002660 df S 19.591192 12.965644 5.106656 0.010271 -0.001641 0.007669 df Au 13.169422 25.259724 15.666551 -0.007256 -0.000471 0.000717 df Au 10.509660 17.607518 10.338039 -0.002472 0.001769 0.001252 df S 7.559152 15.284644 7.767248 0.001434 0.000915 -0.000710 df S 12.690723 29.297015 17.710403 0.002705 0.000407 -0.000231 df Au 10.149761 11.816593 17.991437 -0.001192 -0.000538 0.000771 df Au 10.393124 11.876763 7.850948 -0.000950 -0.000972 -0.001022 df Au 17.056566 29.909028 17.945153 -0.000058 0.001237 0.000922 df Au 17.158024 29.912526 8.192844 -0.000107 0.000549 -0.000356 df Au 29.131128 14.644352 18.357661 0.001002 -0.000336 0.000928 df Au 29.287461 14.701146 8.345571 0.000449 0.000254 0.000821 df Au 20.855900 9.223515 7.025787 0.002413 -0.002009 -0.003779 df S 22.145493 5.479163 8.913988 -0.013564 0.004518 0.002384 df Au 21.556437 5.237038 13.227207 0.000506 -0.004477 -0.000238 df Au 20.353390 8.862505 19.659657 -0.005487 -0.001327 0.000473 df S 20.993937 5.106067 17.548623 0.013276 0.005068 -0.000199 df Au 25.973760 24.648410 6.886001 0.003806 -0.001383 -0.004451 df S 29.477963 26.350012 8.991541 -0.009761 0.005918 0.004054 df Au 29.419813 26.787868 13.341155 0.004074 -0.002876 0.000063 df Au 26.363480 24.674789 19.841081 0.000052 0.001060 0.001739 df S 29.616262 26.692387 17.715482 -0.004730 0.005101 -0.000560 df Au 9.775853 22.411124 6.726849 0.000683 0.003326 -0.001441 df S 6.080065 23.502883 8.819746 0.002990 0.007568 -0.000085 df Au 6.124493 24.259516 13.115821 -0.000543 0.003465 -0.000181 df Au 9.739145 22.633945 19.259842 -0.000097 0.004005 0.004536 df S 6.489562 24.937660 17.412084 -0.002247 -0.014906 -0.002222 df Au 18.910853 18.756027 13.137121 0.000152 -0.000588 -0.000692 df C 7.707605 16.341413 4.466188 0.000500 -0.000399 -0.000169 df C 14.321839 7.965508 4.830305 0.000287 -0.000366 -0.000015 df C 7.159624 16.333592 21.217772 -0.000284 0.000072 0.000103 df C 13.833453 7.855138 21.218712 0.000495 -0.000245 -0.000294 df C 3.502569 24.980470 19.141829 0.001768 0.006114 0.000528 df C 3.249479 24.376125 7.068017 -0.001612 -0.004895 0.000589 df C 14.082159 19.836827 2.057942 0.002779 0.005919 -0.002255 df C 14.918688 22.523366 23.240395 -0.000008 -0.004338 0.002393 df C 11.679573 28.885530 21.006623 0.000167 -0.000219 -0.000104 df C 22.380758 30.272085 21.313739 0.000469 0.000401 -0.000614 df C 22.911065 31.120431 5.560236 0.000025 -0.000056 0.000414 df C 11.918459 28.604427 4.857593 -0.000614 -0.000318 0.000422 df C 20.411795 24.294839 3.612569 -0.000055 0.000338 0.000656 df C 30.815623 29.155480 7.484337 0.003974 -0.003314 -0.000668 df C 31.828616 28.701552 19.423685 0.001780 -0.002758 0.000250 df C 22.812648 20.896148 24.321187 -0.005988 0.006357 0.003021 df C 30.877083 19.890558 21.371507 -0.000054 0.000337 -0.000061 df C 26.635985 10.084362 21.789848 0.000124 -0.000451 -0.000310 df C 27.316996 9.669372 5.159453 -0.000091 0.000738 -0.000528 df C 30.498137 19.905671 4.990121 0.000171 0.000399 0.000355 df C 21.791379 14.304404 2.796975 -0.003881 0.000323 -0.002141 df C 20.929130 2.657920 7.333595 0.005674 0.000158 -0.000646 df C 22.068234 2.411439 19.400395 -0.005609 -0.001982 -0.000194 df C 19.856185 13.694483 24.552990 -0.002041 -0.000066 0.000173 df H 7.053992 14.785735 3.260888 0.000277 -0.000089 -0.000014 df H 9.630914 16.888623 3.945580 0.000067 0.000363 0.000049 df H 6.434475 17.969147 4.274032 -0.000431 -0.000294 -0.000169 df H 12.958528 6.758455 3.835722 0.000430 -0.000586 0.000203 df H 16.164859 7.020162 4.952542 0.000337 0.000508 0.000085 df H 14.554326 9.768320 3.841930 -0.000677 0.000056 -0.000286 df H 8.963452 16.093212 22.200193 -0.000173 -0.000542 0.000010 df H 5.673053 15.225488 22.148099 -0.000389 0.000355 -0.000276 df H 6.649305 18.344283 21.196777 0.000586 0.000041 -0.000056 df H 15.687045 6.923521 21.208385 0.000322 0.000595 -0.000019 df H 12.415021 6.627860 22.105528 0.000526 -0.000583 -0.000300 df H 13.977528 9.653623 22.232174 -0.000668 -0.000076 0.000205 df H 3.938106 24.645716 21.139214 0.000123 -0.000396 -0.000054 df H 2.181642 23.538788 18.458975 -0.000257 0.000449 -0.000426 df H 2.694892 26.874600 18.909841 0.000511 0.000347 0.000763 df H 1.678944 23.183234 7.700595 -0.000199 0.000234 -0.000148 df H 3.629070 24.041116 5.060372 0.000119 0.000487 0.000098 df H 2.802357 26.379013 7.364707 0.000277 0.000289 0.000330 df H 12.719211 18.307891 1.740044 -0.000462 0.000239 0.000050 df H 16.002595 19.056549 2.008352 -0.000049 -0.000148 0.000101 df H 13.864700 21.307101 0.614164 0.000260 0.000044 -0.000228 df H 16.271067 23.688492 22.185867 0.000549 -0.000326 -0.000050 df H 15.931591 21.246501 24.522427 -0.000598 -0.000275 0.000352 df H 13.626378 23.725975 24.324561 0.000088 0.000593 -0.000690 df H 13.128752 27.939251 22.137574 0.000072 0.000253 0.000034 df H 9.941840 27.753513 20.994586 0.000079 -0.000795 0.000048 df H 11.292702 30.771428 21.781317 -0.000706 -0.000081 -0.000115 df H 22.129369 32.116602 22.230294 0.000583 0.000255 -0.000164 df H 24.380627 29.722196 21.332442 -0.000275 -0.000554 -0.000002 df H 21.263921 28.821675 22.279586 -0.000673 0.000381 0.000209 df H 22.764123 33.119185 5.021197 0.000127 0.000056 0.000105 df H 21.984050 29.955688 4.123683 -0.000364 0.000393 -0.000180 df H 24.904875 30.575941 5.721961 -0.000121 -0.000171 -0.000025 df H 10.194085 27.450066 4.877082 0.000227 -0.000580 0.000017 df H 13.412999 27.587045 3.850636 0.000256 0.000768 -0.000390 df H 11.548713 30.436009 3.955244 -0.000778 0.000024 0.000098 df H 20.184042 24.054043 1.563294 -0.000107 -0.000240 0.000005 df H 20.850159 26.263185 4.048700 0.000200 -0.000011 -0.000372 df H 18.673631 23.748471 4.596677 0.000042 0.000174 0.000131 df H 30.316032 29.102739 5.474624 -0.000370 0.000116 0.000344 df H 32.874234 29.040304 7.699041 0.000124 -0.000423 -0.000467 df H 30.102238 30.898757 8.345016 0.000512 -0.000318 0.000538 df H 31.578779 30.691481 18.902851 0.000194 -0.000305 -0.000029 df H 33.756933 28.071550 19.002118 0.000230 -0.000348 0.000374 df H 31.437230 28.454433 21.442222 -0.000181 -0.000073 0.000083 df H 21.186437 19.613930 24.240390 0.000149 -0.000280 -0.000270 df H 22.547166 22.284443 25.836059 -0.000724 -0.000257 0.000028 df H 24.544974 19.799344 24.632025 0.000174 0.000268 0.000128 df H 30.789182 21.962254 21.303326 -0.000872 0.000193 -0.000018 df H 32.678550 19.280276 22.199787 0.000311 0.000722 -0.000329 df H 29.292222 19.165445 22.487645 0.000294 -0.000488 0.000103 df H 25.816330 8.186749 21.971095 0.000553 -0.000040 0.000000 df H 25.242202 11.501775 22.368118 -0.000167 -0.000043 -0.000129 df H 28.345627 10.228101 22.955811 0.000019 0.000381 0.000000 df H 26.636024 7.711165 5.116422 0.000155 0.000144 -0.000180 df H 29.119822 9.813776 4.144215 -0.000102 0.000295 -0.000077 df H 25.914008 10.911003 4.290766 0.000123 0.000092 0.000292 df H 30.286372 21.969406 5.008102 -0.000841 0.000149 -0.000021 df H 28.842989 19.051192 4.088211 0.000242 -0.000355 -0.000276 df H 32.224993 19.378689 3.968874 0.000251 0.000742 0.000051 df H 23.767601 13.894837 3.253278 0.000028 -0.001054 -0.001073 df H 21.512629 16.359041 2.806740 0.000280 0.000051 0.000542 df H 21.297488 13.518136 0.942962 -0.000711 0.000539 0.000095 df H 18.973743 2.908889 6.700098 0.000455 0.000091 -0.000340 df H 21.019867 1.087837 8.681547 -0.000464 0.000173 0.000610 df H 22.172562 2.273091 5.721975 0.000549 -0.000424 0.000715 df H 23.764738 2.887989 20.493192 0.000008 0.000362 0.000330 df H 22.503902 0.878518 18.078062 0.000387 0.000186 0.000223 df H 20.532043 1.832479 20.664640 -0.000009 -0.000253 0.000227 df H 21.436412 14.995638 24.879328 -0.000130 0.000342 -0.000183 df H 20.167484 11.941915 25.613043 0.000176 0.000149 0.000001 df H 18.067809 14.563090 25.141288 -0.000025 -0.000064 0.000058 df binding energy -20.6121229Ha -560.88464eV -12934.561kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7717500Ha Electrostatic = -2.0871371Ha Exchange-correlation = 7.3072036Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3663616Ha ===================== Total DFT-D energy = -18978.7945329Ha Total Energy Binding E Time Iter Ef -18978.794533Ha -20.6121229Ha 14.4m 15 Df binding energy extrapolated to T=0K -20.6121229 Ha -560.88464 eV Evaluating last optimization step: Predicted energy change = -0.005139 Ha Actual energy change = -0.010285 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.379838 10.400915 9.346872 2 S 6.918458 10.846019 11.175364 3 Au 8.657923 10.604158 4.528850 4 S 7.257792 11.278034 2.727424 5 Au 9.498522 12.944639 6.928561 6 Au 11.766707 14.136862 8.381184 7 Au 6.985858 13.364764 5.481241 8 Au 7.659962 8.024974 6.929181 9 Au 5.454223 9.420290 8.278838 10 Au 8.611593 5.647311 5.530066 11 Au 12.271012 11.833768 7.003245 12 Au 14.345590 10.817583 8.488680 13 Au 11.756059 14.113719 5.560043 14 Au 14.418223 10.743367 5.645870 15 Au 7.204361 11.010143 6.889741 16 S 3.890761 8.073135 9.483694 17 S 16.327285 9.977263 4.382789 18 Au 12.820149 8.851115 7.047132 19 Au 11.077636 10.959705 9.375495 20 S 12.086321 11.951510 11.281264 21 Au 11.417013 10.883390 4.537592 22 S 12.196182 11.758772 2.420374 23 Au 12.737019 6.368669 8.452958 24 S 11.357968 16.287149 4.599751 25 S 11.334831 16.193041 9.522353 26 Au 10.492936 6.994177 6.991905 27 S 14.582339 5.556253 9.775490 28 Au 12.815461 6.370047 5.644433 29 S 14.761069 5.546815 4.487939 30 S 16.283040 9.917106 9.577726 31 Au 8.548396 5.638839 8.357134 32 S 6.821694 4.411261 9.479355 33 S 6.959338 4.459215 4.270397 34 S 6.771447 15.459126 4.317699 35 Au 10.175303 8.351475 9.428463 36 S 10.406669 6.821554 11.221602 37 Au 10.228983 8.359135 4.543024 38 S 10.367212 6.861123 2.702326 39 Au 6.968958 13.366870 8.290382 40 Au 5.561472 9.317497 5.470655 41 S 4.000131 8.088285 4.110251 42 S 6.715641 15.503312 9.371942 43 Au 5.371022 6.253072 9.520659 44 Au 5.499804 6.284913 4.154543 45 Au 9.025946 15.827176 9.496166 46 Au 9.079635 15.829027 4.335467 47 Au 15.415529 7.749457 9.714456 48 Au 15.498257 7.779512 4.416286 49 Au 11.036467 4.880874 3.717886 50 S 11.718890 2.899448 4.717080 51 Au 11.407175 2.771321 6.999536 52 Au 10.770550 4.689835 10.403443 53 S 11.109513 2.702014 9.286331 54 Au 13.744722 13.043377 3.643915 55 S 15.599066 13.943826 4.758118 56 Au 15.568295 14.175529 7.059835 57 Au 13.950953 13.057336 10.499448 58 S 15.672251 14.125003 9.374629 59 Au 5.173159 11.859456 3.559695 60 S 3.217432 12.437190 4.667209 61 Au 3.240942 12.837583 6.940593 62 Au 5.153733 11.977368 10.191870 63 S 3.434128 13.196441 9.214078 64 Au 10.007192 9.925262 6.951865 65 C 4.078689 8.647503 2.363405 66 C 7.578791 4.215166 2.556087 67 C 3.788710 8.643365 11.227961 68 C 7.320348 4.156760 11.228459 69 C 1.853480 13.219095 10.129420 70 C 1.719550 12.899290 3.740234 71 C 7.451957 10.497197 1.089016 72 C 7.894630 11.918852 12.298287 73 C 6.180564 15.285564 11.116226 74 C 11.843387 16.019297 11.278745 75 C 12.124013 16.468223 2.942350 76 C 6.306977 15.136811 2.570527 77 C 10.801457 12.856275 1.911689 78 C 16.306925 15.428416 3.960540 79 C 16.842978 15.188207 10.278571 80 C 12.071933 11.057765 12.870218 81 C 16.339449 10.525630 11.309314 82 C 14.095156 5.336414 11.530691 83 C 14.455532 5.116811 2.730265 84 C 16.138919 10.533627 2.640658 85 C 11.531501 7.569564 1.480095 86 C 11.075219 1.406510 3.880771 87 C 11.678007 1.276079 10.266247 88 C 10.507440 7.246808 12.992883 89 H 3.732812 7.824274 1.725588 90 H 5.096460 8.937074 2.087911 91 H 3.404978 9.508863 2.261720 92 H 6.857357 3.576421 2.029777 93 H 8.554075 3.714910 2.620772 94 H 7.701818 5.169172 2.033062 95 H 4.743254 8.516161 11.747836 96 H 3.002050 8.056981 11.720269 97 H 3.518661 9.707376 11.216851 98 H 8.301227 3.663770 11.222994 99 H 6.569746 3.507312 11.697742 100 H 7.396589 5.108477 11.764760 101 H 2.083956 13.041951 11.186390 102 H 1.154475 12.456190 9.768069 103 H 1.426075 14.221426 10.006657 104 H 0.888459 12.268039 4.074980 105 H 1.920421 12.722011 2.677834 106 H 1.482943 13.959173 3.897235 107 H 6.730717 9.688119 0.920792 108 H 8.468208 10.084292 1.062774 109 H 7.336883 11.275232 0.325002 110 H 8.610278 12.535410 11.740255 111 H 8.430635 11.243164 12.976709 112 H 7.210769 12.555245 12.872003 113 H 6.947437 14.784815 11.714700 114 H 5.260995 14.686527 11.109856 115 H 5.975840 16.283538 11.526176 116 H 11.710358 16.995374 11.763765 117 H 12.901672 15.728309 11.288642 118 H 11.252382 15.251773 11.789849 119 H 12.046255 17.525918 2.657103 120 H 11.633458 15.851868 2.182159 121 H 13.179092 16.180091 3.027932 122 H 5.394477 14.525950 2.580841 123 H 7.097853 14.598436 2.037669 124 H 6.111316 16.106042 2.093025 125 H 10.680935 12.728851 0.827260 126 H 11.033429 13.897879 2.142480 127 H 9.881660 12.567149 2.432457 128 H 16.042553 15.400506 2.897046 129 H 17.396295 15.367467 4.074157 130 H 15.929419 16.350918 4.415992 131 H 16.710770 16.241232 10.002958 132 H 17.863400 14.854824 10.055488 133 H 16.635866 15.057438 11.346735 134 H 11.211380 10.379245 12.827462 135 H 11.931446 11.792419 13.671854 136 H 12.988641 10.477361 13.034707 137 H 16.292933 11.621924 11.273235 138 H 17.292744 10.202683 11.747621 139 H 15.500776 10.141916 11.899949 140 H 13.661414 4.332241 11.626603 141 H 13.357598 6.086477 11.836698 142 H 14.999860 5.412478 12.147692 143 H 14.095177 4.080573 2.707494 144 H 15.409546 5.193226 2.193024 145 H 13.713103 5.773854 2.270576 146 H 16.026858 11.625709 2.650174 147 H 15.263053 10.081457 2.163388 148 H 17.052732 10.254761 2.100238 149 H 12.577273 7.352831 1.721561 150 H 11.383993 8.656831 1.485263 151 H 11.270145 7.153489 0.498994 152 H 10.040472 1.539318 3.545539 153 H 11.123234 0.575659 4.594077 154 H 11.733214 1.202868 3.027939 155 H 12.575758 1.528258 10.844530 156 H 11.908552 0.464892 9.566498 157 H 10.865089 0.969706 10.935257 158 H 11.343661 7.935350 13.165574 159 H 10.672173 6.319389 13.553839 160 H 9.561073 7.706455 13.304196 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.016858 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.340151 Norm of Displacement of Cartesian Coordinates: 0.943716 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 30 -18978.7945329 -0.0102845 0.009285 0.259309 Step 30 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.102845E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.928478E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.259309E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.431165Ha -20.2487550Ha 1.44E-02 14.5m 1 Ef -18978.432038Ha -20.2496283Ha 1.12E-02 14.5m 2 Ef -18978.439505Ha -20.2570952Ha 2.39E-03 14.5m 3 Ef -18978.438928Ha -20.2565175Ha 1.15E-03 14.6m 4 Ef -18978.438808Ha -20.2563977Ha 6.65E-04 14.6m 5 Ef -18978.438780Ha -20.2563703Ha 3.30E-04 14.6m 6 Ef -18978.438795Ha -20.2563847Ha 8.99E-05 14.6m 7 Ef -18978.438804Ha -20.2563943Ha 4.51E-05 14.6m 8 Ef -18978.438808Ha -20.2563980Ha 2.29E-05 14.6m 9 Ef -18978.438809Ha -20.2563994Ha 1.16E-05 14.7m 10 Ef -18978.438810Ha -20.2564002Ha 6.33E-06 14.7m 11 Ef -18978.438811Ha -20.2564005Ha 2.93E-06 14.7m 12 Ef -18978.438811Ha -20.2564006Ha 1.62E-06 14.7m 13 Ef -18978.438811Ha -20.2564008Ha 9.66E-07 14.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15834Ha -4.309eV Energy of Lowest Unoccupied Molecular Orbital: -0.12172Ha -3.312eV 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 15.810299 19.653190 17.658873 0.004456 -0.000363 0.002688 df S 13.065287 20.479458 21.139217 -0.000311 0.006699 -0.008314 df Au 16.357305 20.046504 8.550339 0.002627 0.001342 0.000303 df S 13.720450 21.325761 5.141914 -0.007392 -0.015407 0.004916 df Au 17.944957 24.459817 13.089241 -0.000323 0.005305 0.000411 df Au 22.231585 26.709503 15.841109 0.005496 0.000742 0.001348 df Au 13.201137 25.256259 10.349290 -0.005911 -0.001931 -0.002400 df Au 14.470959 15.165576 13.084990 -0.004021 -0.003058 -0.000770 df Au 10.302743 17.794971 15.632117 -0.003273 0.002971 0.000305 df Au 16.275008 10.672404 10.440731 0.003067 -0.003425 -0.001781 df Au 23.178808 22.359656 13.233996 -0.005343 -0.002846 -0.000461 df Au 27.090914 20.436038 16.042564 0.002563 0.005770 0.002328 df Au 22.212177 26.666943 10.507808 0.003923 0.000527 -0.000121 df Au 27.231865 20.292780 10.665700 0.002442 0.004370 0.000919 df Au 13.609073 20.806259 13.010747 0.005694 -0.003171 -0.000072 df S 7.331930 15.262201 17.902384 0.002096 -0.001262 -0.000530 df S 30.836374 18.869923 8.266853 0.000682 -0.001533 -0.000509 df Au 24.213628 16.725428 13.318916 0.005620 -0.001657 -0.000747 df Au 20.903909 20.724786 17.717621 -0.003362 0.002489 -0.000009 df S 22.806151 22.623237 21.311233 0.013413 -0.015074 -0.006206 df Au 21.572542 20.565261 8.575942 -0.002163 0.003863 -0.000890 df S 23.032689 22.222515 4.569905 0.000594 -0.002258 0.001023 df Au 24.066109 12.036190 15.975249 -0.001243 -0.001454 -0.002029 df S 21.468990 30.779037 8.706931 -0.003116 -0.000582 -0.001009 df S 21.419188 30.586462 18.011687 -0.004412 -0.000907 -0.001192 df Au 19.822932 13.219359 13.208721 -0.003478 0.003778 0.001454 df S 27.543483 10.487450 18.477587 -0.000959 0.001317 0.000084 df Au 24.219650 12.041874 10.673748 -0.001115 -0.003168 0.001940 df S 27.908299 10.490947 8.498234 -0.002538 -0.000767 -0.001900 df S 30.756345 18.729205 18.094590 -0.001791 -0.002034 -0.000368 df Au 16.145416 10.661955 15.784320 0.004072 -0.004160 0.001230 df S 12.880644 8.346188 17.903085 -0.001541 0.001561 -0.000564 df S 13.163837 8.432438 8.043703 -0.002776 0.002654 0.001022 df S 12.805674 29.204699 8.134840 0.003244 0.001323 0.001239 df Au 19.207058 15.788431 17.817866 -0.002832 -0.000586 0.000239 df S 19.633491 12.906816 21.213910 0.005832 0.000454 -0.000492 df Au 19.310941 15.793513 8.581580 -0.000371 0.002465 -0.003100 df S 19.571022 12.987081 5.079230 0.008567 -0.002217 0.006826 df Au 13.167112 25.258863 15.658061 -0.007057 -0.000217 0.000363 df Au 10.507832 17.604674 10.328535 -0.002570 0.001740 0.001509 df S 7.558386 15.280875 7.756979 0.001539 0.001238 -0.000820 df S 12.688333 29.299282 17.694675 0.002603 0.000314 -0.000210 df Au 10.133362 11.823417 17.973544 -0.001178 -0.000533 0.000734 df Au 10.399637 11.878419 7.831599 -0.000910 -0.001034 -0.001020 df Au 17.054306 29.905062 17.940786 -0.000098 0.001279 0.000889 df Au 17.166219 29.909472 8.192529 -0.000011 0.000562 -0.000403 df Au 29.120782 14.631128 18.351081 0.000979 -0.000388 0.000793 df Au 29.267667 14.718772 8.339127 0.000212 0.000454 0.001015 df Au 20.887070 9.273599 7.035442 0.002506 -0.001824 -0.003377 df S 22.281166 5.547411 8.905377 -0.010840 0.005024 0.001929 df Au 21.603932 5.337056 13.211094 -0.000786 -0.004659 -0.000710 df Au 20.305847 8.883246 19.652249 -0.006422 -0.001397 0.000504 df S 20.929576 5.138347 17.516849 0.014532 0.005669 0.000034 df Au 25.961654 24.654313 6.877112 0.003629 -0.000607 -0.004646 df S 29.512830 26.313238 8.942288 -0.009337 0.004387 0.004256 df Au 29.452511 26.725409 13.296124 0.004300 -0.002406 -0.000057 df Au 26.362349 24.633451 19.795265 0.000574 0.000358 0.001850 df S 29.658855 26.584032 17.670311 -0.005230 0.005498 -0.000628 df Au 9.780213 22.380552 6.747632 0.000426 0.002835 -0.001663 df S 6.088278 23.433559 8.868443 0.003646 0.008684 -0.000055 df Au 6.172516 24.256751 13.153222 -0.000836 0.002818 -0.000086 df Au 9.732130 22.626417 19.279338 -0.000771 0.003541 0.005286 df S 6.532237 25.013127 17.439121 -0.001427 -0.013406 -0.002671 df Au 18.899316 18.757215 13.134696 0.000178 -0.000503 -0.000678 df C 7.687666 16.338016 4.455608 0.000603 -0.000450 -0.000268 df C 14.342772 7.989291 4.804153 0.000320 -0.000450 0.000020 df C 7.138431 16.333886 21.200351 -0.000241 0.000127 0.000038 df C 13.816607 7.869290 21.211076 0.000734 -0.000270 -0.000204 df C 3.528773 24.959973 19.146167 0.001551 0.005540 0.000473 df C 3.268209 24.370294 7.131583 -0.001760 -0.005453 0.000660 df C 14.071842 19.758324 2.088718 0.002732 0.006137 -0.002643 df C 14.912887 22.583744 23.188303 0.000096 -0.003392 0.002025 df C 11.667742 28.909357 20.990505 0.000117 -0.000309 -0.000052 df C 22.362160 30.225407 21.333553 0.000559 0.000383 -0.000461 df C 22.916198 31.120064 5.573460 0.000099 -0.000154 0.000367 df C 11.950966 28.571684 4.831496 -0.000614 -0.000379 0.000439 df C 20.382530 24.282046 3.615208 -0.000317 0.000200 0.000697 df C 30.717539 29.204754 7.481138 0.003505 -0.003374 -0.000777 df C 31.876356 28.588114 19.379069 0.001855 -0.002850 0.000238 df C 22.849324 20.828129 24.252778 -0.006204 0.006394 0.003315 df C 30.873236 19.865898 21.370675 0.000005 0.000337 0.000012 df C 26.616058 10.084086 21.794738 0.000307 -0.000426 -0.000122 df C 27.349234 9.632741 5.185127 0.000047 0.000640 -0.000405 df C 30.472674 19.922631 4.975514 0.000272 0.000423 0.000253 df C 21.890628 14.396169 2.932318 -0.003373 0.000909 -0.001508 df C 20.922688 2.742450 7.406212 0.004210 -0.000055 -0.000017 df C 22.072990 2.466144 19.361426 -0.005731 -0.001960 -0.000083 df C 19.845488 13.709320 24.559988 -0.002029 -0.000062 0.000138 df H 7.026016 14.782641 3.254306 0.000289 -0.000090 -0.000016 df H 9.607599 16.883283 3.922848 0.000027 0.000333 0.000062 df H 6.414997 17.967154 4.271602 -0.000415 -0.000263 -0.000157 df H 12.977213 6.796101 3.795948 0.000360 -0.000538 0.000138 df H 16.181412 7.035539 4.923488 0.000333 0.000555 0.000074 df H 14.586608 9.797748 3.829303 -0.000618 0.000054 -0.000260 df H 8.943278 16.097380 22.181863 -0.000192 -0.000562 0.000020 df H 5.656819 15.218601 22.130311 -0.000385 0.000315 -0.000250 df H 6.620829 18.342700 21.183755 0.000578 0.000020 -0.000051 df H 15.664265 6.925983 21.204143 0.000276 0.000580 -0.000054 df H 12.389886 6.653458 22.100444 0.000481 -0.000565 -0.000297 df H 13.971318 9.670202 22.218719 -0.000676 -0.000076 0.000180 df H 3.955424 24.620222 21.144715 0.000119 -0.000427 -0.000016 df H 2.249280 23.492625 18.441230 -0.000262 0.000408 -0.000303 df H 2.675950 26.835620 18.922853 0.000647 0.000386 0.000834 df H 1.682635 23.199238 7.767567 -0.000187 0.000276 -0.000195 df H 3.631651 24.037727 5.120716 0.000099 0.000547 0.000139 df H 2.852736 26.378565 7.438266 0.000178 0.000330 0.000349 df H 12.716181 18.213344 1.823086 -0.000543 0.000206 -0.000012 df H 15.995720 18.986265 2.047261 -0.000090 -0.000160 0.000144 df H 13.835374 21.185371 0.605950 0.000304 -0.000096 0.000010 df H 16.226513 23.748229 22.086099 0.000627 -0.000316 0.000089 df H 15.970791 21.353864 24.479661 -0.000719 -0.000275 0.000387 df H 13.619392 23.786269 24.270510 0.000170 0.000542 -0.000693 df H 13.107288 27.958281 22.129373 0.000045 0.000270 0.000029 df H 9.920892 27.792049 20.979766 0.000049 -0.000778 0.000033 df H 11.294977 30.802143 21.754858 -0.000619 -0.000066 -0.000116 df H 22.099425 32.058808 22.268449 0.000512 0.000221 -0.000144 df H 24.363256 29.680379 21.357543 -0.000284 -0.000590 -0.000024 df H 21.244406 28.761454 22.277108 -0.000689 0.000372 0.000128 df H 22.765940 33.118063 5.031954 0.000138 0.000109 0.000109 df H 21.990236 29.951153 4.139795 -0.000350 0.000409 -0.000129 df H 24.910489 30.578514 5.733942 -0.000157 -0.000191 -0.000066 df H 10.220841 27.425944 4.847171 0.000215 -0.000595 0.000010 df H 13.448356 27.536457 3.847421 0.000299 0.000781 -0.000391 df H 11.598270 30.396791 3.910002 -0.000784 0.000049 0.000114 df H 20.153119 24.045637 1.565667 -0.000149 -0.000224 0.000017 df H 20.808011 26.252492 4.056186 0.000209 0.000010 -0.000390 df H 18.648846 23.723118 4.599682 0.000054 0.000195 0.000124 df H 30.188494 29.180603 5.478152 -0.000472 0.000175 0.000273 df H 32.782440 29.160169 7.661721 0.000106 -0.000357 -0.000455 df H 29.956483 30.901003 8.393241 0.000707 -0.000040 0.000611 df H 31.638247 30.579090 18.857484 0.000241 -0.000345 -0.000046 df H 33.800471 27.946227 18.956478 0.000200 -0.000428 0.000363 df H 31.485187 28.343309 21.397906 -0.000159 -0.000092 0.000075 df H 21.213044 19.558780 24.173500 0.000133 -0.000293 -0.000294 df H 22.635599 22.166348 25.820180 -0.000614 -0.000367 0.000000 df H 24.581875 19.710822 24.478544 0.000444 0.000044 0.000180 df H 30.801141 21.938396 21.310084 -0.000838 0.000220 -0.000055 df H 32.670488 19.238794 22.195258 0.000258 0.000608 -0.000335 df H 29.284812 19.147889 22.486311 0.000259 -0.000489 0.000100 df H 25.783134 8.192304 21.978511 0.000550 -0.000064 0.000009 df H 25.230343 11.511115 22.368646 -0.000165 -0.000024 -0.000137 df H 28.324874 10.218571 22.962169 -0.000074 0.000352 -0.000100 df H 26.684229 7.668686 5.167202 0.000034 0.000153 -0.000118 df H 29.155261 9.776979 4.175626 -0.000129 0.000253 -0.000091 df H 25.939216 10.849095 4.290790 0.000135 0.000054 0.000260 df H 30.272012 21.987322 4.994779 -0.000854 0.000176 0.000013 df H 28.810476 19.075885 4.079875 0.000284 -0.000307 -0.000241 df H 32.192727 19.387202 3.947799 0.000153 0.000751 0.000030 df H 23.837835 14.004967 3.512587 0.000039 -0.001002 -0.000965 df H 21.585401 16.446619 2.956828 0.000254 0.000094 0.000709 df H 21.528807 13.635428 1.037089 -0.000978 0.000446 0.000118 df H 18.955554 3.044346 6.836143 0.000627 -0.000056 -0.000591 df H 21.015366 1.185331 8.768787 -0.000433 0.000237 0.000630 df H 22.098867 2.303187 5.757717 0.000808 -0.000170 0.000922 df H 23.755076 2.976936 20.459853 -0.000193 0.000373 0.000334 df H 22.545248 0.946968 18.035637 0.000362 0.000206 0.000240 df H 20.547127 1.849118 20.619915 -0.000093 -0.000450 0.000185 df H 21.435342 14.999617 24.881240 -0.000122 0.000367 -0.000175 df H 20.148748 11.954509 25.618586 0.000151 0.000154 0.000003 df H 18.064940 14.589862 25.154384 -0.000016 -0.000039 0.000038 df binding energy -20.6238388Ha -561.20345eV -12941.913kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0585277Ha Electrostatic = -1.8132452Ha Exchange-correlation = 7.3094498Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3674380Ha ===================== Total DFT-D energy = -18978.8062489Ha Total Energy Binding E Time Iter Ef -18978.806249Ha -20.6238388Ha 14.9m 15 Df binding energy extrapolated to T=0K -20.6238388 Ha -561.20345 eV Evaluating last optimization step: Predicted energy change = -0.016858 Ha Actual energy change = -0.011716 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.366450 10.400020 9.344673 2 S 6.913852 10.837263 11.186392 3 Au 8.655913 10.608153 4.524645 4 S 7.260550 11.285107 2.720984 5 Au 9.496062 12.943577 6.926528 6 Au 11.764448 14.134060 8.382754 7 Au 6.985741 13.365037 5.476608 8 Au 7.657702 8.025277 6.924279 9 Au 5.451977 9.416693 8.272160 10 Au 8.612364 5.647593 5.524997 11 Au 12.265697 11.832221 7.003129 12 Au 14.335894 10.814286 8.489359 13 Au 11.754178 14.111538 5.560492 14 Au 14.410483 10.738477 5.644046 15 Au 7.201611 11.010198 6.884991 16 S 3.879890 8.076409 9.473533 17 S 16.317906 9.985533 4.374630 18 Au 12.813300 8.850715 7.048067 19 Au 11.061873 10.967085 9.375761 20 S 12.068495 11.971701 11.277419 21 Au 11.415698 10.882667 4.538193 22 S 12.188374 11.759649 2.418289 23 Au 12.735237 6.369278 8.453738 24 S 11.360900 16.287565 4.607510 25 S 11.334546 16.185659 9.531374 26 Au 10.489844 6.995384 6.989754 27 S 14.575383 5.549719 9.777918 28 Au 12.816487 6.372285 5.648304 29 S 14.768436 5.551570 4.497072 30 S 16.275557 9.911068 9.575245 31 Au 8.543786 5.642063 8.352703 32 S 6.816143 4.416612 9.473904 33 S 6.966003 4.462254 4.256544 34 S 6.776471 15.454461 4.304772 35 Au 10.163937 8.354878 9.428809 36 S 10.389596 6.829993 11.225918 37 Au 10.218910 8.357567 4.541177 38 S 10.356539 6.872467 2.687813 39 Au 6.967736 13.366414 8.285889 40 Au 5.560505 9.315992 5.465625 41 S 3.999725 8.086291 4.104817 42 S 6.714376 15.504512 9.363619 43 Au 5.362344 6.256683 9.511190 44 Au 5.503251 6.285789 4.144304 45 Au 9.024750 15.825077 9.493855 46 Au 9.083972 15.827411 4.335300 47 Au 15.410054 7.742460 9.710974 48 Au 15.487782 7.788839 4.412876 49 Au 11.052962 4.907377 3.722995 50 S 11.790686 2.935563 4.712523 51 Au 11.432309 2.824248 6.991010 52 Au 10.745391 4.700811 10.399522 53 S 11.075455 2.719096 9.269517 54 Au 13.738316 13.046501 3.639211 55 S 15.617517 13.924366 4.732055 56 Au 15.585598 14.142477 7.036006 57 Au 13.950354 13.035461 10.475203 58 S 15.694790 14.067664 9.350726 59 Au 5.175466 11.843278 3.570693 60 S 3.221778 12.400505 4.692978 61 Au 3.266355 12.836120 6.960385 62 Au 5.150021 11.973384 10.202186 63 S 3.456711 13.236377 9.228386 64 Au 10.001087 9.925891 6.950582 65 C 4.068137 8.645706 2.357806 66 C 7.589868 4.227750 2.542248 67 C 3.777495 8.643520 11.218743 68 C 7.311434 4.164249 11.224418 69 C 1.867346 13.208249 10.131715 70 C 1.729461 12.896204 3.773871 71 C 7.446498 10.455655 1.105302 72 C 7.891560 11.950802 12.270721 73 C 6.174303 15.298173 11.107697 74 C 11.833546 15.994597 11.289230 75 C 12.126730 16.468029 2.949348 76 C 6.324179 15.119484 2.556717 77 C 10.785970 12.849506 1.913085 78 C 16.255021 15.454490 3.958848 79 C 16.868241 15.128178 10.254962 80 C 12.091342 11.021771 12.834017 81 C 16.337413 10.512580 11.308874 82 C 14.084611 5.336269 11.533279 83 C 14.472591 5.097427 2.743851 84 C 16.125445 10.542602 2.632928 85 C 11.584021 7.618124 1.551716 86 C 11.071810 1.451242 3.919199 87 C 11.680524 1.305027 10.245626 88 C 10.501780 7.254660 12.996586 89 H 3.718007 7.822637 1.722105 90 H 5.084122 8.934249 2.075882 91 H 3.394670 9.507809 2.260434 92 H 6.867245 3.596342 2.008729 93 H 8.562834 3.723047 2.605398 94 H 7.718900 5.184745 2.026380 95 H 4.732579 8.518367 11.738136 96 H 2.993460 8.053337 11.710856 97 H 3.503592 9.706539 11.209961 98 H 8.289172 3.665072 11.220749 99 H 6.556445 3.520858 11.695051 100 H 7.393303 5.117251 11.757639 101 H 2.093120 13.028460 11.189301 102 H 1.190268 12.431762 9.758679 103 H 1.416052 14.200799 10.013542 104 H 0.890412 12.276508 4.110419 105 H 1.921787 12.720217 2.709766 106 H 1.509603 13.958936 3.936161 107 H 6.729113 9.638086 0.964735 108 H 8.464570 10.047099 1.083364 109 H 7.321365 11.210815 0.320655 110 H 8.586701 12.567021 11.687460 111 H 8.451379 11.299978 12.954079 112 H 7.207072 12.587152 12.843401 113 H 6.936078 14.794885 11.710360 114 H 5.249910 14.706919 11.102014 115 H 5.977044 16.299792 11.512175 116 H 11.694512 16.964791 11.783956 117 H 12.892480 15.706180 11.301925 118 H 11.242055 15.219906 11.788538 119 H 12.047217 17.525324 2.662795 120 H 11.636732 15.849468 2.190685 121 H 13.182063 16.181453 3.034271 122 H 5.408636 14.513185 2.565012 123 H 7.116563 14.571665 2.035968 124 H 6.137540 16.085289 2.069084 125 H 10.664571 12.724403 0.828515 126 H 11.011125 13.892220 2.146441 127 H 9.868544 12.553733 2.434047 128 H 15.975063 15.441710 2.898913 129 H 17.347720 15.430897 4.054408 130 H 15.852288 16.352106 4.441512 131 H 16.742239 16.181757 9.978951 132 H 17.886439 14.788506 10.031336 133 H 16.661243 14.998633 11.323284 134 H 11.225459 10.350061 12.792065 135 H 11.978243 11.729926 13.663451 136 H 13.008168 10.430518 12.953487 137 H 16.299262 11.609299 11.276811 138 H 17.288478 10.180732 11.745225 139 H 15.496855 10.132627 11.899244 140 H 13.643847 4.335181 11.630527 141 H 13.351323 6.091420 11.836978 142 H 14.988878 5.407435 12.151056 143 H 14.120686 4.058094 2.734366 144 H 15.428300 5.173754 2.209646 145 H 13.726442 5.741094 2.270589 146 H 16.019259 11.635190 2.643123 147 H 15.245847 10.094523 2.158977 148 H 17.035657 10.259265 2.089085 149 H 12.614439 7.411109 1.858781 150 H 11.422502 8.703176 1.564686 151 H 11.392554 7.215558 0.548804 152 H 10.030847 1.610999 3.617531 153 H 11.120852 0.627250 4.640242 154 H 11.694217 1.218794 3.046853 155 H 12.570645 1.575326 10.826888 156 H 11.930432 0.501114 9.544048 157 H 10.873071 0.978511 10.911589 158 H 11.343095 7.937456 13.166585 159 H 10.662258 6.326053 13.556772 160 H 9.559554 7.720623 13.311127 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.015439 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2247 primitive internals Geometry optimization: predicted energy change is -0.004712 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.278035 Norm of Displacement of Cartesian Coordinates: 0.678159 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 31 -18978.8062489 -0.0117160 0.008057 0.150405 Step 31 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.117160E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.805709E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.150405E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.442910Ha -20.2605002Ha 1.44E-02 15.0m 1 Ef -18978.440710Ha -20.2583001Ha 1.12E-02 15.0m 2 Ef -18978.448213Ha -20.2658027Ha 2.36E-03 15.0m 3 Ef -18978.447634Ha -20.2652241Ha 1.14E-03 15.0m 4 Ef -18978.447520Ha -20.2651101Ha 6.88E-04 15.0m 5 Ef -18978.447490Ha -20.2650801Ha 3.62E-04 15.1m 6 Ef -18978.447502Ha -20.2650924Ha 8.70E-05 15.1m 7 Ef -18978.447514Ha -20.2651040Ha 4.12E-05 15.1m 8 Ef -18978.447517Ha -20.2651067Ha 1.91E-05 15.1m 9 Ef -18978.447518Ha -20.2651081Ha 1.11E-05 15.1m 10 Ef -18978.447519Ha -20.2651089Ha 6.83E-06 15.1m 11 Ef -18978.447520Ha -20.2651101Ha 2.90E-06 15.2m 12 Ef -18978.447521Ha -20.2651106Ha 1.42E-06 15.2m 13 Ef -18978.447521Ha -20.2651108Ha 8.49E-07 15.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15860Ha -4.316eV Energy of Lowest Unoccupied Molecular Orbital: -0.12146Ha -3.305eV 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 15.788804 19.659806 17.660567 0.004688 -0.000194 0.002470 df S 13.058940 20.475775 21.159410 -0.000333 0.005963 -0.008048 df Au 16.353131 20.059872 8.549219 0.002743 0.001215 0.000165 df S 13.724945 21.345141 5.136187 -0.007354 -0.015285 0.005308 df Au 17.942224 24.464610 13.091855 -0.000338 0.005253 0.000400 df Au 22.231291 26.709000 15.848006 0.005465 0.000766 0.001454 df Au 13.201023 25.265357 10.349593 -0.005901 -0.001810 -0.002424 df Au 14.463652 15.174373 13.083656 -0.004068 -0.002954 -0.000818 df Au 10.296266 17.798898 15.629645 -0.003249 0.002718 0.000216 df Au 16.266315 10.685628 10.438424 0.002794 -0.003257 -0.001753 df Au 23.171638 22.360729 13.237508 -0.005390 -0.002763 -0.000668 df Au 27.078239 20.430571 16.044844 0.002443 0.006172 0.002548 df Au 22.210967 26.668236 10.512431 0.003688 0.000618 -0.000043 df Au 27.219152 20.287566 10.663969 0.002558 0.004109 0.000894 df Au 13.603354 20.814521 13.010412 0.005914 -0.003118 0.000137 df S 7.312341 15.276998 17.895264 0.002028 -0.001098 -0.000549 df S 30.820695 18.886467 8.251577 0.000489 -0.001484 -0.000438 df Au 24.201501 16.727740 13.322452 0.005616 -0.001707 -0.000748 df Au 20.878186 20.743539 17.722461 -0.003549 0.002106 0.000132 df S 22.776243 22.662363 21.310064 0.013107 -0.014398 -0.006667 df Au 21.569365 20.568290 8.581051 -0.002027 0.004110 -0.000668 df S 23.024706 22.226697 4.572085 0.000722 -0.002298 0.000906 df Au 24.060186 12.039185 15.977913 -0.000954 -0.001448 -0.001948 df S 21.476218 30.785356 8.722381 -0.003155 -0.000600 -0.000876 df S 21.423744 30.579352 18.030717 -0.004354 -0.000945 -0.001305 df Au 19.814712 13.226285 13.209268 -0.003765 0.003693 0.000955 df S 27.529435 10.476423 18.480945 -0.000806 0.001366 0.000073 df Au 24.215191 12.050007 10.678479 -0.001291 -0.003217 0.001976 df S 27.911501 10.504836 8.506053 -0.002441 -0.000823 -0.001927 df S 30.748117 18.716308 18.087459 -0.001737 -0.001799 -0.000329 df Au 16.133608 10.674610 15.783532 0.004182 -0.004228 0.001284 df S 12.864751 8.362337 17.899410 -0.001238 0.001613 -0.000589 df S 13.205975 8.413519 8.010988 -0.002144 0.002686 0.000941 df S 12.814650 29.207301 8.123574 0.003232 0.001300 0.001192 df Au 19.188193 15.799663 17.821716 -0.003088 -0.000675 0.000434 df S 19.608148 12.917186 21.217741 0.005884 0.000380 -0.000541 df Au 19.290787 15.795237 8.585702 -0.000003 0.002120 -0.002944 df S 19.544676 12.996369 5.073141 0.007295 -0.002494 0.006566 df Au 13.167147 25.266086 15.659609 -0.006902 -0.000044 0.000153 df Au 10.504797 17.608744 10.325783 -0.002640 0.001769 0.001616 df S 7.571290 15.247414 7.766343 0.001221 0.001529 -0.000942 df S 12.690754 29.309694 17.689958 0.002518 0.000211 -0.000188 df Au 10.114908 11.837847 17.965783 -0.001169 -0.000537 0.000755 df Au 10.425990 11.852135 7.821740 -0.000909 -0.001110 -0.000919 df Au 17.057279 29.907922 17.944816 -0.000120 0.001318 0.000876 df Au 17.174437 29.914919 8.198576 0.000040 0.000573 -0.000444 df Au 29.111046 14.618605 18.346422 0.000932 -0.000459 0.000719 df Au 29.250729 14.736725 8.331155 0.000041 0.000543 0.001060 df Au 20.869784 9.304568 7.074457 0.001538 -0.001585 -0.002654 df S 22.347438 5.586808 8.911775 -0.008822 0.004797 0.001982 df Au 21.593779 5.378180 13.208461 -0.001675 -0.004689 -0.000909 df Au 20.245007 8.892344 19.642202 -0.007344 -0.001535 0.000640 df S 20.829782 5.143642 17.499571 0.015647 0.006213 0.000047 df Au 25.965475 24.654392 6.871709 0.003650 -0.000298 -0.004840 df S 29.551254 26.285696 8.904200 -0.008738 0.003207 0.004352 df Au 29.480808 26.678542 13.261184 0.004436 -0.002080 -0.000158 df Au 26.353849 24.609630 19.757542 0.000990 -0.000287 0.001934 df S 29.685434 26.506351 17.635417 -0.005691 0.005840 -0.000741 df Au 9.783497 22.360808 6.768073 0.000180 0.002523 -0.001876 df S 6.091447 23.377890 8.907397 0.004213 0.009818 -0.000060 df Au 6.206210 24.248145 13.183206 -0.001219 0.002148 0.000066 df Au 9.726930 22.629120 19.297506 -0.001226 0.003146 0.005791 df S 6.554641 25.062301 17.461031 -0.000701 -0.012217 -0.003016 df Au 18.888516 18.763825 13.137561 0.000205 -0.000433 -0.000682 df C 7.678267 16.297419 4.462175 0.000672 -0.000579 -0.000394 df C 14.403090 7.991218 4.775282 0.000500 -0.000630 0.000025 df C 7.118267 16.342487 21.195361 -0.000120 0.000194 0.000012 df C 13.787625 7.885464 21.210955 0.000938 -0.000250 -0.000194 df C 3.534912 24.921477 19.138893 0.001402 0.004823 0.000373 df C 3.291710 24.390592 7.179170 -0.001941 -0.005842 0.000829 df C 14.064458 19.695388 2.124460 0.002604 0.006226 -0.002996 df C 14.907100 22.632099 23.155817 0.000055 -0.003027 0.001809 df C 11.662744 28.940005 20.985688 0.000075 -0.000359 -0.000010 df C 22.353721 30.196764 21.354451 0.000536 0.000343 -0.000353 df C 22.919070 31.128621 5.586635 0.000075 -0.000077 0.000364 df C 11.975757 28.558088 4.819258 -0.000662 -0.000406 0.000367 df C 20.374305 24.285565 3.616666 -0.000378 0.000085 0.000662 df C 30.659157 29.236921 7.482235 0.003258 -0.002842 -0.000901 df C 31.894153 28.520275 19.344994 0.001998 -0.002979 0.000193 df C 22.886497 20.778398 24.194728 -0.005966 0.006097 0.003441 df C 30.875916 19.845376 21.365519 0.000065 0.000282 0.000080 df C 26.590152 10.082468 21.796195 0.000277 -0.000384 -0.000102 df C 27.364801 9.621654 5.197183 0.000271 0.000620 -0.000349 df C 30.446913 19.938680 4.961046 0.000302 0.000537 0.000210 df C 21.950411 14.383806 3.003816 -0.003359 0.000814 -0.001259 df C 20.927864 2.816101 7.399634 0.003709 0.000210 -0.000186 df C 22.071964 2.519257 19.349797 -0.006086 -0.001853 0.000207 df C 19.850712 13.715678 24.562890 -0.002065 -0.000178 0.000092 df H 7.015823 14.736583 3.268650 0.000326 -0.000085 0.000034 df H 9.592956 16.847890 3.916914 0.000049 0.000301 0.000063 df H 6.398686 17.921353 4.281834 -0.000404 -0.000321 -0.000113 df H 13.046268 6.800056 3.753240 0.000413 -0.000507 0.000085 df H 16.243517 7.041333 4.898082 0.000310 0.000532 0.000030 df H 14.647918 9.805127 3.810925 -0.000563 0.000064 -0.000239 df H 8.923856 16.108494 22.175920 -0.000231 -0.000574 0.000007 df H 5.640142 15.221110 22.124412 -0.000464 0.000239 -0.000189 df H 6.594787 18.349758 21.183111 0.000558 0.000000 -0.000043 df H 15.629681 6.931359 21.211012 0.000220 0.000602 -0.000061 df H 12.351277 6.679136 22.098427 0.000377 -0.000600 -0.000248 df H 13.950165 9.687148 22.215885 -0.000669 -0.000102 0.000152 df H 3.948778 24.579823 21.139799 0.000171 -0.000447 -0.000016 df H 2.298296 23.429431 18.411506 -0.000284 0.000658 -0.000128 df H 2.638146 26.777223 18.917706 0.000591 0.000482 0.000813 df H 1.685277 23.244568 7.808821 -0.000232 0.000337 -0.000240 df H 3.646197 24.066676 5.165274 0.000124 0.000558 0.000120 df H 2.914708 26.403430 7.502495 0.000172 0.000227 0.000346 df H 12.716026 18.136835 1.907728 -0.000516 0.000172 0.000040 df H 15.991765 18.931479 2.090461 -0.000107 -0.000185 0.000162 df H 13.810811 21.081533 0.606202 0.000362 -0.000202 0.000173 df H 16.189156 23.796490 22.017260 0.000624 -0.000404 0.000014 df H 16.000792 21.437315 24.450402 -0.000728 -0.000104 0.000419 df H 13.612424 23.832580 24.238778 0.000145 0.000518 -0.000689 df H 13.094007 27.984705 22.131202 0.000026 0.000291 0.000018 df H 9.908058 27.835672 20.976810 0.000077 -0.000712 0.000016 df H 11.302211 30.838710 21.740987 -0.000564 -0.000037 -0.000101 df H 22.082464 32.022771 22.300888 0.000478 0.000190 -0.000144 df H 24.356240 29.656881 21.382820 -0.000261 -0.000604 -0.000019 df H 21.237037 28.723450 22.284308 -0.000658 0.000355 0.000110 df H 22.765138 33.126285 5.045117 0.000155 0.000098 0.000120 df H 21.992110 29.957484 4.155197 -0.000404 0.000350 -0.000144 df H 24.914281 30.589733 5.743597 -0.000096 -0.000206 -0.000055 df H 10.239731 27.421750 4.832336 0.000264 -0.000562 0.000016 df H 13.473127 27.506915 3.852667 0.000311 0.000756 -0.000299 df H 11.638440 30.378613 3.883353 -0.000779 0.000083 0.000118 df H 20.146228 24.051091 1.566694 -0.000155 -0.000213 -0.000020 df H 20.797890 26.256184 4.059790 0.000184 0.000053 -0.000382 df H 18.640196 23.725692 4.599662 0.000054 0.000245 0.000150 df H 30.113600 29.232171 5.483494 -0.000541 0.000207 0.000251 df H 32.726161 29.244028 7.644586 0.000115 -0.000702 -0.000378 df H 29.860269 30.895362 8.430414 0.000709 0.000076 0.000621 df H 31.657467 30.509520 18.816425 0.000258 -0.000381 -0.000102 df H 33.819259 27.877068 18.929191 0.000183 -0.000437 0.000425 df H 31.498672 28.280906 21.363664 -0.000153 -0.000121 0.000077 df H 21.244062 19.516806 24.120201 0.000099 -0.000282 -0.000348 df H 22.717624 22.072705 25.804346 -0.000738 -0.000335 -0.000054 df H 24.619599 19.650379 24.344282 0.000562 0.000039 0.000302 df H 30.818593 21.918239 21.309477 -0.000771 0.000176 -0.000043 df H 32.669504 19.204950 22.187284 0.000179 0.000585 -0.000360 df H 29.284358 19.135703 22.481919 0.000228 -0.000475 0.000075 df H 25.745197 8.195889 21.979656 0.000545 -0.000078 -0.000001 df H 25.210417 11.517389 22.364244 -0.000150 -0.000037 -0.000146 df H 28.296467 10.208340 22.968515 0.000000 0.000347 -0.000111 df H 26.710810 7.653763 5.192092 0.000054 0.000111 -0.000093 df H 29.173339 9.767732 4.192590 -0.000148 0.000238 -0.000079 df H 25.950967 10.823010 4.287012 -0.000049 0.000237 0.000075 df H 30.254529 22.004056 4.980015 -0.000879 0.000199 0.000062 df H 28.778365 19.097070 4.072510 0.000268 -0.000284 -0.000214 df H 32.161054 19.395756 3.927597 0.000124 0.000720 0.000037 df H 23.870470 13.984096 3.662992 0.000318 -0.001158 -0.000948 df H 21.659537 16.436315 3.008240 0.000398 -0.000013 0.000723 df H 21.661080 13.619698 1.097237 -0.000699 0.000594 -0.000140 df H 18.958365 3.154879 6.859189 0.000455 0.000122 -0.000689 df H 21.015150 1.243053 8.744083 -0.000321 0.000358 0.000670 df H 22.074970 2.374021 5.730695 0.000828 -0.000384 0.000742 df H 23.747112 3.081886 20.433172 -0.000267 0.000365 0.000358 df H 22.575764 1.005709 18.029100 0.000277 0.000281 0.000182 df H 20.572091 1.868721 20.622257 -0.000133 -0.000637 0.000040 df H 21.455061 14.990385 24.875620 0.000022 0.000438 -0.000154 df H 20.143903 11.957582 25.618518 0.000105 0.000210 -0.000003 df H 18.082001 14.612359 25.169076 -0.000036 -0.000002 0.000092 df binding energy -20.6332097Ha -561.45844eV -12947.793kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2574324Ha Electrostatic = -1.6239250Ha Exchange-correlation = 7.3103243Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3680988Ha ===================== Total DFT-D energy = -18978.8156198Ha Total Energy Binding E Time Iter Ef -18978.815620Ha -20.6332097Ha 15.3m 15 Df binding energy extrapolated to T=0K -20.6332097 Ha -561.45844 eV Evaluating last optimization step: Predicted energy change = -0.004712 Ha Actual energy change = -0.009371 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.355075 10.403522 9.345569 2 S 6.910493 10.835313 11.197077 3 Au 8.653704 10.615227 4.524052 4 S 7.262928 11.295362 2.717953 5 Au 9.494616 12.946114 6.927911 6 Au 11.764292 14.133794 8.386403 7 Au 6.985680 13.369851 5.476769 8 Au 7.653835 8.029932 6.923573 9 Au 5.448549 9.418771 8.270852 10 Au 8.607763 5.654591 5.523776 11 Au 12.261903 11.832788 7.004987 12 Au 14.329187 10.811393 8.490566 13 Au 11.753537 14.112223 5.562939 14 Au 14.403755 10.735717 5.643129 15 Au 7.198585 11.014570 6.884814 16 S 3.869524 8.084239 9.469766 17 S 16.309610 9.994288 4.366547 18 Au 12.806883 8.851939 7.049938 19 Au 11.048260 10.977008 9.378323 20 S 12.052668 11.992406 11.276800 21 Au 11.414016 10.884271 4.540897 22 S 12.184150 11.761861 2.419443 23 Au 12.732102 6.370862 8.455147 24 S 11.364725 16.290909 4.615685 25 S 11.336957 16.181896 9.541444 26 Au 10.485494 6.999049 6.990044 27 S 14.567950 5.543884 9.779695 28 Au 12.814127 6.376589 5.650808 29 S 14.770130 5.558920 4.501209 30 S 16.271203 9.904244 9.571471 31 Au 8.537537 5.648760 8.352286 32 S 6.807733 4.425158 9.471960 33 S 6.988301 4.452243 4.239232 34 S 6.781221 15.455838 4.298810 35 Au 10.153955 8.360821 9.430846 36 S 10.376185 6.835480 11.227945 37 Au 10.208245 8.358480 4.543358 38 S 10.342597 6.877382 2.684591 39 Au 6.967754 13.370237 8.286708 40 Au 5.558899 9.318146 5.464169 41 S 4.006554 8.068584 4.109772 42 S 6.715658 15.510022 9.361123 43 Au 5.352579 6.264319 9.507083 44 Au 5.517196 6.271880 4.139087 45 Au 9.026323 15.826591 9.495988 46 Au 9.088321 15.830293 4.338500 47 Au 15.404902 7.735832 9.708508 48 Au 15.478819 7.798339 4.408657 49 Au 11.043814 4.923766 3.743641 50 S 11.825755 2.956411 4.715908 51 Au 11.426936 2.846011 6.989616 52 Au 10.713196 4.705626 10.394206 53 S 11.022646 2.721898 9.260374 54 Au 13.740338 13.046542 3.636352 55 S 15.637850 13.909791 4.711900 56 Au 15.600572 14.117677 7.017517 57 Au 13.945856 13.022855 10.455241 58 S 15.708855 14.026557 9.332261 59 Au 5.177204 11.832830 3.581510 60 S 3.223455 12.371047 4.713591 61 Au 3.284185 12.831566 6.976252 62 Au 5.147270 11.974815 10.211800 63 S 3.468566 13.262399 9.239980 64 Au 9.995372 9.929388 6.952098 65 C 4.063164 8.624223 2.361282 66 C 7.621787 4.228770 2.526970 67 C 3.766825 8.648072 11.216102 68 C 7.296097 4.172808 11.224354 69 C 1.870595 13.187878 10.127866 70 C 1.741898 12.906945 3.799053 71 C 7.442590 10.422351 1.124216 72 C 7.888498 11.976391 12.253531 73 C 6.171659 15.314391 11.105148 74 C 11.829080 15.979439 11.300289 75 C 12.128249 16.472557 2.956320 76 C 6.337298 15.112290 2.550242 77 C 10.781618 12.851368 1.913857 78 C 16.224127 15.471512 3.959428 79 C 16.877659 15.092280 10.236930 80 C 12.111012 10.995455 12.803299 81 C 16.338831 10.501721 11.306146 82 C 14.070902 5.335412 11.534050 83 C 14.480829 5.091560 2.750231 84 C 16.111813 10.551095 2.625272 85 C 11.615657 7.611582 1.589551 86 C 11.074549 1.490217 3.915718 87 C 11.679980 1.333133 10.239472 88 C 10.504545 7.258024 12.998122 89 H 3.712613 7.798264 1.729695 90 H 5.076374 8.915519 2.072742 91 H 3.386039 9.483572 2.265849 92 H 6.903788 3.598435 1.986129 93 H 8.595699 3.726113 2.591953 94 H 7.751345 5.188650 2.016654 95 H 4.722301 8.524248 11.734991 96 H 2.984635 8.054664 11.707735 97 H 3.489811 9.710274 11.209620 98 H 8.270871 3.667917 11.224384 99 H 6.536015 3.534446 11.693984 100 H 7.382110 5.126218 11.756140 101 H 2.089604 13.007082 11.186700 102 H 1.216206 12.398321 9.742950 103 H 1.396047 14.169896 10.010819 104 H 0.891810 12.300496 4.132250 105 H 1.929484 12.735536 2.733345 106 H 1.542397 13.972093 3.970149 107 H 6.729031 9.597600 1.009526 108 H 8.462477 10.018107 1.106224 109 H 7.308366 11.155867 0.320788 110 H 8.566933 12.592560 11.651032 111 H 8.467254 11.344139 12.938595 112 H 7.203384 12.611658 12.826609 113 H 6.929050 14.808868 11.711327 114 H 5.243119 14.730003 11.100450 115 H 5.980873 16.319142 11.504835 116 H 11.685537 16.945721 11.801122 117 H 12.888767 15.693746 11.315301 118 H 11.238156 15.199795 11.792348 119 H 12.046792 17.529675 2.669761 120 H 11.637723 15.852818 2.198835 121 H 13.184070 16.187390 3.039381 122 H 5.418632 14.510965 2.557162 123 H 7.129672 14.556033 2.038744 124 H 6.158797 16.075670 2.054982 125 H 10.660925 12.727289 0.829059 126 H 11.005769 13.894174 2.148348 127 H 9.863967 12.555096 2.434036 128 H 15.935431 15.468999 2.901740 129 H 17.317938 15.475273 4.045341 130 H 15.801374 16.349122 4.461183 131 H 16.752410 16.144943 9.957223 132 H 17.896381 14.751909 10.016897 133 H 16.668379 14.965611 11.305164 134 H 11.241874 10.327849 12.763861 135 H 12.021649 11.680372 13.655072 136 H 13.028131 10.398533 12.882439 137 H 16.308497 11.598633 11.276490 138 H 17.287957 10.162822 11.741005 139 H 15.496615 10.126178 11.896919 140 H 13.623771 4.337078 11.631133 141 H 13.340778 6.094740 11.834648 142 H 14.973845 5.402021 12.154415 143 H 14.134752 4.050197 2.747537 144 H 15.437866 5.168861 2.218623 145 H 13.732661 5.727290 2.268589 146 H 16.010007 11.644045 2.635311 147 H 15.228855 10.105734 2.155080 148 H 17.018897 10.263792 2.078395 149 H 12.631709 7.400065 1.938372 150 H 11.461733 8.697724 1.591892 151 H 11.462550 7.207234 0.580633 152 H 10.032335 1.669490 3.629727 153 H 11.120738 0.657795 4.627169 154 H 11.681571 1.256278 3.032553 155 H 12.566430 1.630864 10.812769 156 H 11.946580 0.532198 9.540589 157 H 10.886282 0.988885 10.912828 158 H 11.353529 7.932570 13.163611 159 H 10.659694 6.327680 13.556736 160 H 9.568583 7.732527 13.318902 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.015641 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.379725 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 32 -18978.8156198 -0.0093709 0.008079 0.311158 Step 32 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.937087E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.807875E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.311158E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.444795Ha -20.2623847Ha 1.46E-02 15.4m 1 Ef -18978.457654Ha -20.2752442Ha 1.14E-02 15.4m 2 Ef -18978.465177Ha -20.2827668Ha 2.52E-03 15.4m 3 Ef -18978.464601Ha -20.2821905Ha 1.19E-03 15.4m 4 Ef -18978.464458Ha -20.2820476Ha 6.11E-04 15.5m 5 Ef -18978.464437Ha -20.2820265Ha 2.64E-04 15.5m 6 Ef -18978.464449Ha -20.2820390Ha 9.72E-05 15.5m 7 Ef -18978.464454Ha -20.2820444Ha 4.73E-05 15.5m 8 Ef -18978.464455Ha -20.2820446Ha 2.10E-05 15.5m 9 Ef -18978.464456Ha -20.2820456Ha 1.26E-05 15.5m 10 Ef -18978.464457Ha -20.2820466Ha 7.93E-06 15.6m 11 Ef -18978.464458Ha -20.2820479Ha 4.13E-06 15.6m 12 Ef -18978.464459Ha -20.2820489Ha 2.07E-06 15.6m 13 Ef -18978.464459Ha -20.2820492Ha 1.15E-06 15.6m 14 Ef -18978.464459Ha -20.2820494Ha 5.36E-07 15.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15916Ha -4.331eV Energy of Lowest Unoccupied Molecular Orbital: -0.12100Ha -3.293eV 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 15.746717 19.674502 17.664172 0.005217 0.000160 0.001951 df S 13.049309 20.469403 21.202033 -0.000346 0.004359 -0.007332 df Au 16.347069 20.088038 8.546089 0.002885 0.000849 -0.000152 df S 13.738080 21.384980 5.122145 -0.007238 -0.014656 0.006112 df Au 17.938315 24.474149 13.096356 -0.000376 0.005104 0.000385 df Au 22.231442 26.707809 15.861582 0.005446 0.000751 0.001664 df Au 13.202902 25.282814 10.349224 -0.005902 -0.001588 -0.002489 df Au 14.451400 15.193240 13.081030 -0.004158 -0.002755 -0.000931 df Au 10.285498 17.806311 15.623781 -0.003170 0.002195 -0.000054 df Au 16.250130 10.713396 10.435353 0.002043 -0.002879 -0.001421 df Au 23.158443 22.363281 13.244117 -0.005493 -0.002590 -0.001164 df Au 27.053465 20.419206 16.047210 0.002100 0.007185 0.003049 df Au 22.210289 26.670801 10.520888 0.003331 0.000756 0.000035 df Au 27.195724 20.276291 10.660460 0.002750 0.003484 0.000996 df Au 13.594352 20.831298 13.008938 0.006327 -0.002947 0.000544 df S 7.273169 15.308177 17.879541 0.001905 -0.000782 -0.000530 df S 30.792029 18.921943 8.220145 0.000065 -0.001400 -0.000287 df Au 24.178874 16.733795 13.330093 0.005671 -0.001781 -0.000721 df Au 20.826262 20.785743 17.733278 -0.003775 0.001104 0.000507 df S 22.712812 22.747222 21.311611 0.011832 -0.012239 -0.007048 df Au 21.564948 20.575930 8.592123 -0.001751 0.004545 -0.000138 df S 23.010105 22.237314 4.577708 0.000869 -0.002568 0.000573 df Au 24.050348 12.048112 15.986192 -0.000352 -0.001404 -0.001691 df S 21.492995 30.797533 8.751743 -0.003113 -0.000695 -0.000597 df S 21.433208 30.565652 18.067774 -0.004154 -0.001069 -0.001482 df Au 19.800560 13.242366 13.211300 -0.004355 0.003591 0.000097 df S 27.499143 10.453483 18.492246 -0.000457 0.001506 -0.000036 df Au 24.209989 12.069522 10.690876 -0.001634 -0.003063 0.002218 df S 27.923724 10.535578 8.525910 -0.002125 -0.000854 -0.002097 df S 30.731907 18.688744 18.071890 -0.001510 -0.001384 -0.000278 df Au 16.110411 10.702324 15.780652 0.004511 -0.004373 0.001371 df S 12.830403 8.395083 17.885647 -0.000529 0.001721 -0.000583 df S 13.289286 8.374768 7.955676 -0.000636 0.002651 0.000668 df S 12.834466 29.211062 8.100301 0.003228 0.001212 0.001129 df Au 19.152742 15.824081 17.827724 -0.003631 -0.000999 0.000741 df S 19.561776 12.936107 21.220070 0.005904 0.000264 -0.000671 df Au 19.254916 15.800910 8.593201 0.000868 0.001569 -0.002663 df S 19.500757 13.022388 5.054424 0.004744 -0.002562 0.005452 df Au 13.169143 25.279758 15.661922 -0.006582 0.000273 -0.000214 df Au 10.500885 17.616423 10.321298 -0.002753 0.001964 0.001840 df S 7.599325 15.179848 7.787798 0.000638 0.001972 -0.001127 df S 12.696665 29.329577 17.678750 0.002400 -0.000047 -0.000174 df Au 10.076460 11.867212 17.945310 -0.001125 -0.000581 0.000780 df Au 10.480292 11.799595 7.806149 -0.000837 -0.001280 -0.000791 df Au 17.063905 29.913349 17.951774 -0.000162 0.001397 0.000821 df Au 17.192544 29.925226 8.210416 0.000118 0.000603 -0.000473 df Au 29.089971 14.592783 18.340005 0.000817 -0.000602 0.000533 df Au 29.222069 14.774502 8.317202 -0.000274 0.000694 0.001161 df Au 20.842186 9.364129 7.135374 -0.000225 -0.001311 -0.001453 df S 22.464928 5.661725 8.921934 -0.004829 0.004173 0.002041 df Au 21.572795 5.466599 13.202470 -0.002978 -0.004967 -0.001422 df Au 20.116098 8.908862 19.611495 -0.008800 -0.001687 0.000996 df S 20.611209 5.150528 17.454262 0.016668 0.007404 -0.000178 df Au 25.968342 24.664162 6.864013 0.003072 0.000655 -0.004971 df S 29.624463 26.241747 8.827065 -0.006990 0.000908 0.004281 df Au 29.531820 26.590822 13.191261 0.004504 -0.001329 -0.000427 df Au 26.328098 24.563750 19.676688 0.001919 -0.001909 0.001645 df S 29.733010 26.347907 17.565019 -0.006416 0.006211 -0.000746 df Au 9.797147 22.314535 6.815586 -0.000418 0.001747 -0.002221 df S 6.103796 23.251179 8.992369 0.005235 0.012006 -0.000166 df Au 6.284766 24.219550 13.247573 -0.001977 0.000690 0.000635 df Au 9.720457 22.639928 19.335930 -0.002179 0.002309 0.006594 df S 6.596788 25.157536 17.507026 0.000790 -0.009401 -0.003572 df Au 18.868423 18.778149 13.143276 0.000257 -0.000279 -0.000678 df C 7.655170 16.219414 4.479680 0.000793 -0.000670 -0.000586 df C 14.507903 7.991150 4.723547 0.000622 -0.000802 -0.000014 df C 7.077572 16.358527 21.184496 -0.000063 0.000225 -0.000025 df C 13.721370 7.914243 21.204830 0.001031 -0.000218 -0.000130 df C 3.547889 24.834835 19.117231 0.001036 0.003436 0.000303 df C 3.358351 24.438417 7.284651 -0.002118 -0.006268 0.000960 df C 14.057084 19.564982 2.205490 0.002820 0.005987 -0.002583 df C 14.897546 22.719340 23.099150 0.000083 -0.002083 0.001289 df C 11.650807 28.996366 20.972507 -0.000063 -0.000466 0.000017 df C 22.333991 30.146548 21.396279 0.000472 0.000259 -0.000105 df C 22.923681 31.149344 5.610184 0.000071 -0.000045 0.000302 df C 12.024275 28.527665 4.795310 -0.000849 -0.000235 0.000045 df C 20.360817 24.295058 3.617634 -0.000443 -0.000076 0.000610 df C 30.544821 29.298490 7.487001 0.002248 -0.002107 -0.000412 df C 31.923141 28.382170 19.277205 0.002200 -0.003133 0.000152 df C 22.963277 20.671746 24.055203 -0.004740 0.004688 0.003007 df C 30.877944 19.811808 21.350770 0.000058 0.000170 0.000150 df C 26.528809 10.081614 21.801875 0.000271 -0.000269 -0.000115 df C 27.405121 9.599099 5.226749 0.000382 0.000713 -0.000218 df C 30.403080 19.968554 4.929106 0.000381 0.000692 0.000090 df C 22.060500 14.383387 3.148895 -0.002136 0.000485 -0.000672 df C 20.935171 2.943314 7.409419 0.002358 0.000811 -0.000482 df C 22.066571 2.642601 19.314589 -0.006368 -0.001827 0.001005 df C 19.869407 13.723060 24.562990 -0.001833 -0.000150 0.000141 df H 6.990540 14.648727 3.300321 0.000366 -0.000136 0.000065 df H 9.557446 16.782602 3.906854 0.000075 0.000201 0.000146 df H 6.360686 17.832302 4.310018 -0.000359 -0.000417 -0.000092 df H 13.163684 6.802139 3.682834 0.000457 -0.000470 0.000026 df H 16.352764 7.049764 4.846742 0.000300 0.000506 -0.000005 df H 14.749596 9.814169 3.775978 -0.000439 0.000024 -0.000199 df H 8.884462 16.127957 22.163562 -0.000242 -0.000612 0.000014 df H 5.606066 15.224861 22.109977 -0.000523 0.000144 -0.000138 df H 6.543278 18.362942 21.182384 0.000507 -0.000014 -0.000029 df H 15.552062 6.938024 21.220215 0.000231 0.000597 -0.000126 df H 12.264896 6.726098 22.084538 0.000273 -0.000632 -0.000191 df H 13.898699 9.715950 22.207125 -0.000660 -0.000127 0.000104 df H 3.930254 24.492213 21.124231 0.000233 -0.000425 0.000013 df H 2.408813 23.291205 18.341949 -0.000370 0.000963 -0.000049 df H 2.559822 26.644050 18.893155 0.000520 0.000654 0.000748 df H 1.706586 23.349307 7.898950 -0.000209 0.000086 -0.000124 df H 3.694476 24.138013 5.263991 0.000191 0.000573 0.000099 df H 3.069551 26.458309 7.648851 0.000037 0.000137 0.000291 df H 12.727932 17.979939 2.092290 -0.000608 0.000150 -0.000431 df H 15.992986 18.822485 2.185286 -0.000165 -0.000293 0.000217 df H 13.763675 20.861418 0.615763 0.000348 -0.000079 -0.000110 df H 16.117588 23.884014 21.895307 0.000521 -0.000533 -0.000028 df H 16.058791 21.587596 24.392331 -0.000685 0.000030 0.000490 df H 13.602083 23.913433 24.188123 0.000092 0.000489 -0.000673 df H 13.064367 28.031712 22.131771 -0.000022 0.000327 0.000026 df H 9.881122 27.917434 20.963910 0.000138 -0.000591 -0.000029 df H 11.312758 30.905167 21.711839 -0.000499 -0.000061 -0.000092 df H 22.044323 31.959555 22.361392 0.000374 0.000135 -0.000139 df H 24.339261 29.617541 21.436476 -0.000250 -0.000627 -0.000012 df H 21.219026 28.656714 22.300908 -0.000565 0.000326 0.000075 df H 22.760466 33.147042 5.071432 0.000174 0.000116 0.000126 df H 21.994256 29.975590 4.182453 -0.000434 0.000314 -0.000123 df H 24.920860 30.616724 5.757127 -0.000045 -0.000224 -0.000045 df H 10.276132 27.410637 4.805275 0.000321 -0.000524 0.000024 df H 13.518938 27.444055 3.861758 0.000300 0.000608 -0.000012 df H 11.717079 30.337705 3.830176 -0.000645 -0.000004 0.000145 df H 20.137838 24.064089 1.566649 -0.000156 -0.000194 -0.000067 df H 20.780830 26.265880 4.065116 0.000149 0.000131 -0.000372 df H 18.624658 23.733463 4.595580 0.000066 0.000323 0.000189 df H 29.968291 29.328053 5.497245 -0.000671 0.000219 0.000287 df H 32.611464 29.412735 7.616308 0.000304 -0.000839 -0.000560 df H 29.674686 30.877853 8.502776 0.000985 -0.000033 0.000301 df H 31.689902 30.368379 18.736216 0.000340 -0.000406 -0.000153 df H 33.849775 27.735811 18.873237 0.000159 -0.000522 0.000478 df H 31.519774 28.152881 21.295429 -0.000144 -0.000139 0.000037 df H 21.309048 19.425314 23.992156 0.000062 -0.000297 -0.000437 df H 22.897003 21.862601 25.750972 -0.000854 0.000080 0.000147 df H 24.690788 19.529377 24.033124 0.000120 0.000358 0.000460 df H 30.850183 21.884972 21.297149 -0.000678 0.000091 -0.000007 df H 32.663232 19.147743 22.171499 0.000088 0.000569 -0.000372 df H 29.279177 19.122915 22.469582 0.000171 -0.000402 0.000024 df H 25.657714 8.206625 21.984249 0.000490 -0.000144 -0.000009 df H 25.160986 11.533660 22.353923 -0.000125 -0.000075 -0.000117 df H 28.226716 10.189927 22.988486 0.000072 0.000331 -0.000133 df H 26.773977 7.623891 5.247912 0.000133 0.000029 -0.000060 df H 29.219655 9.749595 4.233424 -0.000106 0.000226 -0.000088 df H 25.984779 10.768035 4.283824 -0.000154 0.000217 -0.000169 df H 30.226671 22.035088 4.943432 -0.000877 0.000221 0.000133 df H 28.724232 19.135332 4.052305 0.000261 -0.000248 -0.000193 df H 32.107770 19.410591 3.888324 0.000075 0.000714 0.000042 df H 23.919664 13.975540 3.957070 -0.000172 -0.001173 -0.001158 df H 21.789095 16.438444 3.121086 0.000526 -0.000061 0.000912 df H 21.911041 13.612570 1.228713 -0.000473 0.000621 -0.000274 df H 18.962210 3.339460 6.926697 0.000341 0.000171 -0.000599 df H 21.017476 1.347459 8.727270 -0.000259 0.000429 0.000656 df H 22.026836 2.493519 5.704658 0.000959 -0.000572 0.000560 df H 23.720640 3.318697 20.364069 -0.000366 0.000113 0.000492 df H 22.639898 1.141240 18.007941 0.000111 0.000219 -0.000111 df H 20.625645 1.926249 20.619007 -0.000139 -0.000428 -0.000269 df H 21.503096 14.963795 24.858491 0.000047 0.000415 -0.000186 df H 20.140947 11.957443 25.611458 0.000067 0.000260 -0.000026 df H 18.126213 14.653413 25.193054 -0.000170 0.000031 0.000108 df binding energy -20.6514900Ha -561.95587eV -12959.264kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6678980Ha Electrostatic = -1.2322254Ha Exchange-correlation = 7.3121517Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3694405Ha ===================== Total DFT-D energy = -18978.8339000Ha Total Energy Binding E Time Iter Ef -18978.833900Ha -20.6514900Ha 15.7m 16 Df binding energy extrapolated to T=0K -20.6514900 Ha -561.95587 eV Evaluating last optimization step: Predicted energy change = -0.015641 Ha Actual energy change = -0.018280 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.332804 10.411298 9.347477 2 S 6.905397 10.831942 11.219633 3 Au 8.650497 10.630132 4.522396 4 S 7.269879 11.316444 2.710522 5 Au 9.492548 12.951162 6.930293 6 Au 11.764372 14.133164 8.393588 7 Au 6.986675 13.379089 5.476574 8 Au 7.647352 8.039916 6.922183 9 Au 5.442851 9.422694 8.267749 10 Au 8.599198 5.669285 5.522151 11 Au 12.254920 11.834138 7.008485 12 Au 14.316077 10.805379 8.491818 13 Au 11.753179 14.113580 5.567414 14 Au 14.391357 10.729751 5.641273 15 Au 7.193821 11.023448 6.884033 16 S 3.848795 8.100739 9.461446 17 S 16.294440 10.013061 4.349914 18 Au 12.794909 8.855143 7.053982 19 Au 11.020783 10.999342 9.384046 20 S 12.019103 12.037311 11.277619 21 Au 11.411679 10.888313 4.546756 22 S 12.176423 11.767480 2.422419 23 Au 12.726896 6.375586 8.459529 24 S 11.373603 16.297353 4.631223 25 S 11.341965 16.174647 9.561054 26 Au 10.478005 7.007558 6.991119 27 S 14.551920 5.531745 9.785675 28 Au 12.811374 6.386916 5.657368 29 S 14.776599 5.575188 4.511717 30 S 16.262625 9.889657 9.563232 31 Au 8.525262 5.663426 8.350761 32 S 6.789557 4.442487 9.464677 33 S 7.032387 4.431737 4.209963 34 S 6.791707 15.457828 4.286495 35 Au 10.135195 8.373743 9.434026 36 S 10.351646 6.845493 11.229177 37 Au 10.189263 8.361482 4.547326 38 S 10.319356 6.891151 2.674686 39 Au 6.968810 13.377472 8.287932 40 Au 5.556829 9.322210 5.461796 41 S 4.021390 8.032830 4.121125 42 S 6.718786 15.520544 9.355192 43 Au 5.332233 6.279858 9.496249 44 Au 5.545932 6.244077 4.130836 45 Au 9.029829 15.829462 9.499670 46 Au 9.097903 15.835747 4.344765 47 Au 15.393750 7.722168 9.705113 48 Au 15.463653 7.818330 4.401274 49 Au 11.029210 4.955284 3.775877 50 S 11.887928 2.996056 4.721284 51 Au 11.415832 2.892799 6.986446 52 Au 10.644980 4.714367 10.377956 53 S 10.906982 2.725542 9.236398 54 Au 13.741855 13.051713 3.632279 55 S 15.676591 13.886535 4.671082 56 Au 15.627566 14.071257 6.980515 57 Au 13.932229 12.998577 10.412455 58 S 15.734031 13.942712 9.295008 59 Au 5.184427 11.808343 3.606653 60 S 3.229990 12.303994 4.758557 61 Au 3.325755 12.816434 7.010314 62 Au 5.143844 11.980534 10.232134 63 S 3.490870 13.312795 9.264319 64 Au 9.984739 9.936969 6.955122 65 C 4.050941 8.582944 2.370545 66 C 7.677252 4.228734 2.499593 67 C 3.745290 8.656560 11.210352 68 C 7.261037 4.188037 11.221113 69 C 1.877462 13.142029 10.116403 70 C 1.777163 12.932253 3.854871 71 C 7.438688 10.353343 1.167095 72 C 7.883442 12.022557 12.223544 73 C 6.165341 15.344216 11.098173 74 C 11.818639 15.952866 11.322423 75 C 12.130690 16.483523 2.968781 76 C 6.362972 15.096190 2.537569 77 C 10.774480 12.856391 1.914369 78 C 16.163623 15.504093 3.961950 79 C 16.892999 15.019198 10.201058 80 C 12.151643 10.939017 12.729465 81 C 16.339904 10.483958 11.298341 82 C 14.038441 5.334960 11.537055 83 C 14.502165 5.079625 2.765877 84 C 16.088617 10.566904 2.608371 85 C 11.673914 7.611361 1.666323 86 C 11.078415 1.557535 3.920896 87 C 11.677127 1.398404 10.220840 88 C 10.514437 7.261931 12.998174 89 H 3.699234 7.751773 1.746455 90 H 5.057583 8.880970 2.067418 91 H 3.365930 9.436448 2.280763 92 H 6.965922 3.599537 1.948872 93 H 8.653510 3.730574 2.564786 94 H 7.805150 5.193434 1.998161 95 H 4.701455 8.534547 11.728452 96 H 2.966603 8.056650 11.700096 97 H 3.462554 9.717250 11.209235 98 H 8.229797 3.671444 11.229254 99 H 6.490303 3.559298 11.686634 100 H 7.354875 5.141459 11.751504 101 H 2.079801 12.960721 11.178462 102 H 1.274689 12.325175 9.706142 103 H 1.354600 14.099424 9.997827 104 H 0.903087 12.355921 4.179944 105 H 1.955033 12.773286 2.785584 106 H 1.624336 14.001134 4.047598 107 H 6.735331 9.514574 1.107192 108 H 8.463124 9.960430 1.156404 109 H 7.283423 11.039387 0.325848 110 H 8.529060 12.638876 11.586498 111 H 8.497946 11.423664 12.907866 112 H 7.197912 12.654444 12.799804 113 H 6.913365 14.833743 11.711629 114 H 5.228865 14.773270 11.093623 115 H 5.986454 16.354310 11.489411 116 H 11.665353 16.912268 11.833139 117 H 12.879782 15.672927 11.343695 118 H 11.228625 15.164480 11.801132 119 H 12.044320 17.540659 2.683686 120 H 11.638859 15.862399 2.213259 121 H 13.187551 16.201673 3.046540 122 H 5.437895 14.505085 2.542842 123 H 7.153914 14.522769 2.043554 124 H 6.200411 16.054022 2.026842 125 H 10.656485 12.734168 0.829035 126 H 10.996742 13.899305 2.151167 127 H 9.855745 12.559208 2.431876 128 H 15.858536 15.519737 2.909017 129 H 17.257244 15.564549 4.030377 130 H 15.703167 16.339856 4.499475 131 H 16.769574 16.070254 9.914779 132 H 17.912530 14.677159 9.987287 133 H 16.679546 14.897863 11.269056 134 H 11.276262 10.279434 12.696102 135 H 12.116572 11.569190 13.626827 136 H 13.065802 10.334501 12.717782 137 H 16.325214 11.581028 11.269966 138 H 17.284638 10.132549 11.732652 139 H 15.493873 10.119411 11.890391 140 H 13.577477 4.342759 11.633564 141 H 13.314620 6.103350 11.829187 142 H 14.936935 5.392277 12.164983 143 H 14.168179 4.034389 2.777075 144 H 15.462376 5.159263 2.240231 145 H 13.750553 5.698199 2.266902 146 H 15.995266 11.660466 2.615952 147 H 15.200209 10.125982 2.144388 148 H 16.990700 10.271642 2.057612 149 H 12.657741 7.395537 2.093991 150 H 11.530292 8.698850 1.651607 151 H 11.594824 7.203462 0.650207 152 H 10.034369 1.767166 3.665450 153 H 11.121969 0.713045 4.618273 154 H 11.656100 1.319513 3.018775 155 H 12.552422 1.756179 10.776201 156 H 11.980518 0.603918 9.529392 157 H 10.914621 1.019327 10.911108 158 H 11.378948 7.918499 13.154547 159 H 10.658130 6.327606 13.553000 160 H 9.591979 7.754252 13.331590 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.014611 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.400735 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 33 -18978.8339000 -0.0182802 0.007946 0.354187 Step 33 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.182802E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.794624E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.354187E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.459158Ha -20.2767480Ha 1.47E-02 15.8m 1 Ef -18978.473248Ha -20.2908383Ha 1.15E-02 15.8m 2 Ef -18978.480821Ha -20.2984107Ha 2.54E-03 15.9m 3 Ef -18978.480241Ha -20.2978314Ha 1.18E-03 15.9m 4 Ef -18978.480103Ha -20.2976933Ha 6.15E-04 15.9m 5 Ef -18978.480083Ha -20.2976732Ha 2.71E-04 15.9m 6 Ef -18978.480097Ha -20.2976868Ha 9.82E-05 15.9m 7 Ef -18978.480103Ha -20.2976926Ha 4.77E-05 15.9m 8 Ef -18978.480103Ha -20.2976929Ha 2.16E-05 16.0m 9 Ef -18978.480104Ha -20.2976937Ha 1.25E-05 16.0m 10 Ef -18978.480105Ha -20.2976946Ha 7.85E-06 16.0m 11 Ef -18978.480106Ha -20.2976958Ha 4.11E-06 16.0m 12 Ef -18978.480107Ha -20.2976966Ha 2.14E-06 16.0m 13 Ef -18978.480107Ha -20.2976970Ha 1.22E-06 16.1m 14 Ef -18978.480107Ha -20.2976972Ha 5.99E-07 16.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15975Ha -4.347eV Energy of Lowest Unoccupied Molecular Orbital: -0.12065Ha -3.283eV 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 15.706257 19.688918 17.667525 0.005744 0.000553 0.001416 df S 13.042550 20.463298 21.244209 -0.000325 0.002774 -0.006695 df Au 16.343322 20.114561 8.541901 0.002915 0.000312 -0.000530 df S 13.754969 21.422146 5.105143 -0.006764 -0.013142 0.006794 df Au 17.935842 24.481651 13.099824 -0.000415 0.004917 0.000365 df Au 22.232328 26.704804 15.873522 0.005538 0.000653 0.001886 df Au 13.206334 25.298059 10.348600 -0.005896 -0.001394 -0.002505 df Au 14.441015 15.211297 13.078762 -0.004234 -0.002549 -0.001047 df Au 10.277044 17.812166 15.618241 -0.003068 0.001699 -0.000372 df Au 16.233885 10.739466 10.433802 0.001519 -0.002622 -0.001031 df Au 23.146545 22.364017 13.249486 -0.005574 -0.002434 -0.001788 df Au 27.030374 20.404523 16.045803 0.001627 0.008221 0.003435 df Au 22.210652 26.671757 10.528072 0.002983 0.000856 0.000148 df Au 27.173975 20.262238 10.655447 0.002913 0.002840 0.001147 df Au 13.587609 20.846553 13.006966 0.006682 -0.002727 0.000995 df S 7.234985 15.340024 17.864475 0.001819 -0.000514 -0.000489 df S 30.765336 18.958845 8.185615 -0.000411 -0.001345 -0.000141 df Au 24.157794 16.738783 13.336964 0.005798 -0.001826 -0.000680 df Au 20.774677 20.830460 17.745223 -0.003742 -0.000130 0.001102 df S 22.643794 22.832910 21.321165 0.010025 -0.009050 -0.007266 df Au 21.562691 20.582168 8.603236 -0.001481 0.004900 0.000495 df S 23.001982 22.245760 4.584884 0.000900 -0.002887 0.000189 df Au 24.041738 12.057222 15.996112 0.000276 -0.001335 -0.001293 df S 21.510774 30.808124 8.779588 -0.002955 -0.000798 -0.000327 df S 21.443115 30.552307 18.100266 -0.003862 -0.001269 -0.001563 df Au 19.788004 13.258105 13.213569 -0.004922 0.003574 -0.000678 df S 27.466341 10.427284 18.506572 -0.000160 0.001601 -0.000238 df Au 24.206242 12.090004 10.703102 -0.002018 -0.002790 0.002436 df S 27.938153 10.569161 8.544508 -0.001750 -0.000820 -0.002291 df S 30.717151 18.656155 18.052575 -0.001108 -0.001069 -0.000318 df Au 16.086965 10.730155 15.776645 0.005001 -0.004581 0.001526 df S 12.792969 8.426498 17.866877 0.000236 0.001842 -0.000530 df S 13.364626 8.335838 7.913881 0.000619 0.002653 0.000435 df S 12.854508 29.213405 8.079581 0.003220 0.001091 0.001096 df Au 19.120330 15.848397 17.831741 -0.004220 -0.001429 0.000945 df S 19.521230 12.949744 21.216041 0.005754 0.000376 -0.000867 df Au 19.224981 15.806579 8.600506 0.001879 0.001087 -0.002443 df S 19.468661 13.055159 5.029931 0.001683 -0.002543 0.004150 df Au 13.173280 25.291156 15.663834 -0.006257 0.000524 -0.000559 df Au 10.498236 17.622288 10.318739 -0.002901 0.002321 0.002038 df S 7.626962 15.114453 7.812006 0.000139 0.002291 -0.001293 df S 12.704000 29.347559 17.666040 0.002329 -0.000362 -0.000171 df Au 10.036828 11.895933 17.921960 -0.001066 -0.000657 0.000789 df Au 10.531484 11.749077 7.796081 -0.000777 -0.001407 -0.000682 df Au 17.071499 29.917949 17.956065 -0.000233 0.001451 0.000780 df Au 17.210760 29.934426 8.223096 0.000166 0.000641 -0.000490 df Au 29.067679 14.563458 18.334783 0.000699 -0.000774 0.000341 df Au 29.198734 14.812931 8.302523 -0.000564 0.000762 0.001220 df Au 20.818876 9.422658 7.184009 -0.001642 -0.001136 -0.000435 df S 22.559086 5.734934 8.939235 -0.001406 0.003354 0.002019 df Au 21.538794 5.563776 13.204617 -0.003036 -0.004899 -0.001524 df Au 19.978301 8.919229 19.571997 -0.009635 -0.001887 0.001337 df S 20.368952 5.147984 17.402753 0.015391 0.007600 -0.000533 df Au 25.977062 24.672118 6.859682 0.002508 0.001447 -0.004907 df S 29.696629 26.204490 8.755790 -0.004982 -0.001332 0.003868 df Au 29.571367 26.512395 13.126964 0.004428 -0.000446 -0.000681 df Au 26.285572 24.524701 19.598244 0.002747 -0.003652 0.001243 df S 29.760456 26.199353 17.499829 -0.007178 0.006319 -0.000619 df Au 9.818747 22.257800 6.868332 -0.001152 0.000727 -0.002471 df S 6.120785 23.104701 9.078061 0.006671 0.013481 0.000224 df Au 6.371174 24.171980 13.309302 -0.002617 -0.000674 0.001276 df Au 9.717682 22.652234 19.371520 -0.003145 0.001471 0.007155 df S 6.632392 25.238478 17.547316 0.002073 -0.005797 -0.003894 df Au 18.850010 18.791385 13.148592 0.000273 -0.000120 -0.000682 df C 7.624135 16.146362 4.501727 0.000886 -0.000638 -0.000733 df C 14.596326 7.985450 4.683557 0.000595 -0.000887 -0.000049 df C 7.040348 16.374636 21.174409 -0.000091 0.000229 -0.000065 df C 13.649894 7.938552 21.193398 0.000935 -0.000181 -0.000118 df C 3.565813 24.732390 19.088239 0.000797 0.001913 0.000155 df C 3.454624 24.497316 7.393739 -0.002892 -0.006386 0.000407 df C 14.051206 19.426853 2.300238 0.003022 0.005460 -0.002831 df C 14.887756 22.794988 23.050638 -0.000328 -0.001150 0.000923 df C 11.641470 29.050930 20.957751 -0.000186 -0.000503 -0.000009 df C 22.313273 30.106309 21.434272 0.000380 0.000160 0.000088 df C 22.924121 31.173948 5.630627 0.000108 -0.000044 0.000228 df C 12.067891 28.501618 4.774361 -0.000923 0.000019 -0.000256 df C 20.357727 24.304905 3.615282 -0.000466 -0.000207 0.000537 df C 30.454658 29.345075 7.499018 0.001704 -0.001378 -0.000168 df C 31.922967 28.264381 19.213538 0.002360 -0.003152 0.000124 df C 23.037691 20.558747 23.888741 -0.003700 0.003401 0.002600 df C 30.882895 19.780593 21.329675 -0.000006 0.000011 0.000185 df C 26.462368 10.082394 21.810003 0.000304 -0.000140 -0.000172 df C 27.444632 9.587979 5.254200 0.000353 0.000808 -0.000057 df C 30.359576 19.999191 4.894214 0.000392 0.000880 -0.000014 df C 22.162923 14.401383 3.294748 -0.001117 -0.000004 -0.000638 df C 20.942661 3.050979 7.442308 0.000950 0.001533 -0.000435 df C 22.053976 2.786336 19.265881 -0.005891 -0.001331 0.000873 df C 19.900066 13.720604 24.555846 -0.001553 0.000138 0.000308 df H 6.955183 14.566997 3.336239 0.000397 -0.000195 0.000067 df H 9.511277 16.724043 3.896351 0.000146 0.000074 0.000255 df H 6.313984 17.747863 4.347706 -0.000312 -0.000481 -0.000102 df H 13.261214 6.797833 3.629834 0.000471 -0.000448 0.000008 df H 16.445306 7.051592 4.804229 0.000318 0.000489 -0.000006 df H 14.833359 9.815761 3.749110 -0.000312 -0.000022 -0.000166 df H 8.848964 16.146080 22.151024 -0.000225 -0.000649 0.000038 df H 5.575343 15.229714 22.096723 -0.000527 0.000082 -0.000110 df H 6.496885 18.376498 21.183013 0.000455 -0.000038 -0.000017 df H 15.468482 6.939442 21.224797 0.000329 0.000586 -0.000181 df H 12.172789 6.768504 22.063019 0.000291 -0.000676 -0.000146 df H 13.842341 9.738943 22.195264 -0.000643 -0.000134 0.000073 df H 3.916963 24.394074 21.101643 0.000241 -0.000392 0.000023 df H 2.532923 23.137122 18.271420 -0.000538 0.000832 -0.000039 df H 2.484838 26.486880 18.853326 0.000574 0.000821 0.000566 df H 1.747164 23.482334 7.982028 -0.000120 -0.000185 -0.000053 df H 3.776347 24.230570 5.366077 0.000260 0.000525 0.000114 df H 3.274196 26.519101 7.810865 0.000070 0.000103 0.000549 df H 12.744848 17.820209 2.308399 -0.000883 -0.000097 -0.000494 df H 15.996669 18.709432 2.288222 -0.000203 -0.000444 0.000307 df H 13.709863 20.622041 0.642092 0.000302 0.000168 -0.000105 df H 16.048392 23.960030 21.790088 0.000688 -0.000557 -0.000214 df H 16.110887 21.719820 24.335876 -0.000437 -0.000014 0.000691 df H 13.592509 23.980663 24.148991 0.000053 0.000448 -0.000645 df H 13.038109 28.077696 22.130141 -0.000048 0.000364 0.000053 df H 9.857632 27.996506 20.950025 0.000197 -0.000500 -0.000073 df H 11.325054 30.969218 21.681247 -0.000504 -0.000113 -0.000077 df H 22.004653 31.909077 22.412141 0.000241 0.000064 -0.000129 df H 24.321183 29.588751 21.488860 -0.000250 -0.000636 -0.000030 df H 21.199797 28.603055 22.317696 -0.000444 0.000307 0.000086 df H 22.749449 33.172514 5.098494 0.000182 0.000158 0.000128 df H 21.990551 29.999809 4.205993 -0.000438 0.000301 -0.000094 df H 24.923510 30.648438 5.763260 -0.000082 -0.000211 -0.000040 df H 10.307561 27.404213 4.782056 0.000358 -0.000502 0.000045 df H 13.556178 27.388705 3.866027 0.000180 0.000468 0.000177 df H 11.788028 30.302826 3.785270 -0.000481 -0.000170 0.000155 df H 20.142789 24.076719 1.563095 -0.000166 -0.000169 -0.000103 df H 20.776093 26.275474 4.066805 0.000114 0.000184 -0.000368 df H 18.617357 23.743827 4.585582 0.000076 0.000404 0.000213 df H 29.860232 29.405307 5.515257 -0.000699 0.000158 0.000284 df H 32.515256 29.552436 7.613417 0.000354 -0.000987 -0.000672 df H 29.521150 30.847442 8.572590 0.000778 -0.000038 0.000393 df H 31.687109 30.245705 18.656397 0.000451 -0.000406 -0.000177 df H 33.853580 27.620649 18.823842 0.000128 -0.000639 0.000502 df H 31.510770 28.047343 21.231219 -0.000140 -0.000138 -0.000031 df H 21.375191 19.323351 23.837149 0.000029 -0.000285 -0.000523 df H 23.083103 21.626064 25.665545 -0.000888 0.000346 -0.000078 df H 24.752540 19.418256 23.678937 -0.000034 0.000362 0.000785 df H 30.885611 21.853617 21.272973 -0.000635 0.000036 0.000029 df H 32.659662 19.094355 22.150856 0.000055 0.000586 -0.000349 df H 29.277451 19.116347 22.453507 0.000125 -0.000324 -0.000013 df H 25.563272 8.220691 21.992819 0.000409 -0.000199 -0.000032 df H 25.107784 11.553664 22.342577 -0.000121 -0.000118 -0.000044 df H 28.150300 10.173299 23.012667 0.000135 0.000304 -0.000126 df H 26.833222 7.607131 5.296291 0.000239 0.000006 -0.000043 df H 29.264379 9.744110 4.270892 -0.000022 0.000232 -0.000095 df H 26.019078 10.729725 4.285317 -0.000174 0.000079 -0.000352 df H 30.197453 22.066609 4.902927 -0.000844 0.000244 0.000181 df H 28.671181 19.172928 4.029315 0.000261 -0.000215 -0.000174 df H 32.055329 19.427770 3.846277 0.000052 0.000743 0.000067 df H 23.955078 13.991108 4.242011 0.000221 -0.001162 -0.000643 df H 21.906206 16.457935 3.240088 0.000579 -0.000067 0.001100 df H 22.150678 13.626687 1.370087 -0.000582 0.001073 -0.000408 df H 18.968179 3.488462 7.007769 0.000385 -0.000013 -0.000771 df H 21.024300 1.441497 8.743972 -0.000217 0.000395 0.000583 df H 21.986356 2.591435 5.709706 0.001005 -0.000768 0.000487 df H 23.675735 3.591220 20.272525 -0.000482 -0.000045 0.000832 df H 22.705340 1.303486 17.974977 0.000494 0.000263 -0.000131 df H 20.687400 1.998404 20.609342 -0.000566 -0.000175 -0.000394 df H 21.565003 14.923031 24.832853 -0.000028 0.000238 -0.000261 df H 20.147580 11.946577 25.595919 0.000113 0.000283 -0.000056 df H 18.186812 14.687582 25.212800 -0.000398 -0.000002 0.000075 df binding energy -20.6684690Ha -562.41790eV -12969.919kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0850064Ha Electrostatic = -0.8330653Ha Exchange-correlation = 7.3144521Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3707718Ha ===================== Total DFT-D energy = -18978.8508791Ha Total Energy Binding E Time Iter Ef -18978.850879Ha -20.6684690Ha 16.2m 16 Df binding energy extrapolated to T=0K -20.6684690 Ha -562.41790 eV Evaluating last optimization step: Predicted energy change = -0.014611 Ha Actual energy change = -0.016979 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.311393 10.418927 9.349251 2 S 6.901820 10.828711 11.241951 3 Au 8.648514 10.644167 4.520179 4 S 7.278816 11.336111 2.701525 5 Au 9.491239 12.955132 6.932128 6 Au 11.764841 14.131574 8.399906 7 Au 6.988491 13.387156 5.476243 8 Au 7.641856 8.049472 6.920983 9 Au 5.438378 9.425792 8.264817 10 Au 8.590602 5.683081 5.521330 11 Au 12.248624 11.834528 7.011326 12 Au 14.303858 10.797609 8.491073 13 Au 11.753371 14.114086 5.571216 14 Au 14.379848 10.722315 5.638620 15 Au 7.190253 11.031521 6.882990 16 S 3.828589 8.117591 9.453473 17 S 16.280315 10.032589 4.331641 18 Au 12.783754 8.857783 7.057617 19 Au 10.993486 11.023005 9.390367 20 S 11.982580 12.082656 11.282674 21 Au 11.410485 10.891614 4.552636 22 S 12.172125 11.771949 2.426216 23 Au 12.722340 6.380407 8.464778 24 S 11.383011 16.302957 4.645958 25 S 11.347208 16.167585 9.578248 26 Au 10.471361 7.015887 6.992320 27 S 14.534562 5.517881 9.793256 28 Au 12.809392 6.397755 5.663838 29 S 14.784234 5.592959 4.521559 30 S 16.254816 9.872412 9.553011 31 Au 8.512855 5.678153 8.348641 32 S 6.769747 4.459111 9.454744 33 S 7.072255 4.411135 4.187845 34 S 6.802313 15.459068 4.275530 35 Au 10.118043 8.386610 9.436151 36 S 10.330190 6.852709 11.227045 37 Au 10.173422 8.364481 4.551192 38 S 10.302372 6.908493 2.661725 39 Au 6.970999 13.383503 8.288944 40 Au 5.555427 9.325313 5.460442 41 S 4.036015 7.998224 4.133936 42 S 6.722667 15.530060 9.348466 43 Au 5.311261 6.295056 9.483893 44 Au 5.573021 6.217344 4.125508 45 Au 9.033848 15.831897 9.501940 46 Au 9.107542 15.840616 4.351475 47 Au 15.381954 7.706650 9.702349 48 Au 15.451304 7.838665 4.393506 49 Au 11.016875 4.986256 3.801614 50 S 11.937754 3.034797 4.730439 51 Au 11.397839 2.944223 6.987582 52 Au 10.572062 4.719853 10.357055 53 S 10.778785 2.724196 9.209140 54 Au 13.746469 13.055923 3.629988 55 S 15.714779 13.866819 4.633365 56 Au 15.648494 14.029755 6.946490 57 Au 13.909726 12.977913 10.370944 58 S 15.748555 13.864100 9.260511 59 Au 5.195857 11.778320 3.634565 60 S 3.238980 12.226481 4.803903 61 Au 3.371480 12.791261 7.042979 62 Au 5.142376 11.987046 10.250967 63 S 3.509711 13.355627 9.285640 64 Au 9.974996 9.943973 6.957935 65 C 4.034519 8.544287 2.382211 66 C 7.724043 4.225718 2.478432 67 C 3.725592 8.665084 11.205015 68 C 7.223213 4.200901 11.215063 69 C 1.886947 13.087817 10.101061 70 C 1.828108 12.963422 3.912598 71 C 7.435578 10.280248 1.217234 72 C 7.878261 12.062588 12.197872 73 C 6.160401 15.373090 11.090364 74 C 11.807676 15.931573 11.342528 75 C 12.130923 16.496543 2.979600 76 C 6.386053 15.082407 2.526483 77 C 10.772845 12.861602 1.913125 78 C 16.115911 15.528745 3.968310 79 C 16.892907 14.956866 10.167367 80 C 12.191021 10.879221 12.641377 81 C 16.342524 10.467439 11.287178 82 C 14.003282 5.335373 11.541357 83 C 14.523074 5.073740 2.780403 84 C 16.065596 10.583116 2.589906 85 C 11.728114 7.620884 1.743505 86 C 11.082379 1.614509 3.938300 87 C 11.670462 1.474466 10.195065 88 C 10.530661 7.260631 12.994394 89 H 3.680524 7.708523 1.765462 90 H 5.033151 8.849982 2.061860 91 H 3.341217 9.391764 2.300707 92 H 7.017532 3.597258 1.920825 93 H 8.702481 3.731542 2.542288 94 H 7.849476 5.194277 1.983944 95 H 4.682670 8.544138 11.721817 96 H 2.950345 8.059217 11.693082 97 H 3.438004 9.724424 11.209568 98 H 8.185568 3.672194 11.231679 99 H 6.441563 3.581738 11.675247 100 H 7.325051 5.153627 11.745228 101 H 2.072767 12.908788 11.166508 102 H 1.340365 12.243638 9.668819 103 H 1.314920 14.016253 9.976751 104 H 0.924560 12.426316 4.223907 105 H 1.998357 12.822265 2.839606 106 H 1.732630 14.033304 4.133332 107 H 6.744283 9.430048 1.221552 108 H 8.465073 9.900605 1.210875 109 H 7.254947 10.912714 0.339780 110 H 8.492443 12.679102 11.530818 111 H 8.525514 11.493634 12.877991 112 H 7.192846 12.690020 12.779096 113 H 6.899470 14.858077 11.710766 114 H 5.216434 14.815113 11.086276 115 H 5.992960 16.388204 11.473222 116 H 11.644361 16.885556 11.859994 117 H 12.870216 15.657693 11.371415 118 H 11.218450 15.136085 11.810016 119 H 12.038490 17.554138 2.698007 120 H 11.636899 15.875215 2.225716 121 H 13.188953 16.218455 3.049786 122 H 5.454526 14.501685 2.530555 123 H 7.173620 14.493479 2.045813 124 H 6.237956 16.035565 2.003079 125 H 10.659105 12.740851 0.827154 126 H 10.994235 13.904382 2.152060 127 H 9.851881 12.564692 2.426585 128 H 15.801354 15.560618 2.918549 129 H 17.206332 15.638475 4.028847 130 H 15.621920 16.323764 4.536419 131 H 16.768096 16.005338 9.872540 132 H 17.914543 14.616218 9.961148 133 H 16.674781 14.842015 11.235077 134 H 11.311264 10.225477 12.614076 135 H 12.215052 11.444020 13.581622 136 H 13.098480 10.275698 12.530354 137 H 16.343961 11.564436 11.257172 138 H 17.282749 10.104297 11.721728 139 H 15.492960 10.115935 11.881884 140 H 13.527501 4.350202 11.638098 141 H 13.286467 6.113936 11.823183 142 H 14.896497 5.383478 12.177779 143 H 14.199530 4.025520 2.802676 144 H 15.486042 5.156361 2.260059 145 H 13.768703 5.677926 2.267692 146 H 15.979804 11.677147 2.594517 147 H 15.172135 10.145876 2.132222 148 H 16.962949 10.280733 2.035362 149 H 12.676481 7.403775 2.244776 150 H 11.592265 8.709164 1.714580 151 H 11.721634 7.210932 0.725019 152 H 10.037528 1.846015 3.708352 153 H 11.125581 0.762807 4.627111 154 H 11.634678 1.371328 3.021446 155 H 12.528660 1.900392 10.727758 156 H 12.015148 0.689775 9.511948 157 H 10.947300 1.057510 10.905994 158 H 11.411708 7.896928 13.140980 159 H 10.661640 6.321856 13.544777 160 H 9.624046 7.772334 13.342039 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.012844 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2442 primitive internals Geometry optimization: predicted energy change is -0.004385 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.214860 Norm of Displacement of Cartesian Coordinates: 1.002011 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 34 -18978.8508791 -0.0169791 0.013647 0.363701 Step 34 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.169791E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.136470E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.363701E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.480671Ha -20.2982606Ha 1.45E-02 16.4m 1 Ef -18978.479539Ha -20.2971286Ha 1.13E-02 16.4m 2 Ef -18978.487218Ha -20.3048081Ha 2.40E-03 16.4m 3 Ef -18978.486605Ha -20.3041945Ha 1.15E-03 16.4m 4 Ef -18978.486484Ha -20.3040740Ha 6.92E-04 16.5m 5 Ef -18978.486446Ha -20.3040358Ha 3.32E-04 16.5m 6 Ef -18978.486456Ha -20.3040463Ha 9.23E-05 16.5m 7 Ef -18978.486467Ha -20.3040569Ha 4.88E-05 16.5m 8 Ef -18978.486474Ha -20.3040638Ha 2.50E-05 16.5m 9 Ef -18978.486475Ha -20.3040654Ha 1.29E-05 16.6m 10 Ef -18978.486476Ha -20.3040662Ha 7.13E-06 16.6m 11 Ef -18978.486476Ha -20.3040659Ha 3.37E-06 16.6m 12 Ef -18978.486476Ha -20.3040657Ha 1.86E-06 16.6m 13 Ef -18978.486476Ha -20.3040656Ha 1.00E-06 16.6m 14 Ef -18978.486476Ha -20.3040656Ha 5.75E-07 16.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15994Ha -4.352eV Energy of Lowest Unoccupied Molecular Orbital: -0.12055Ha -3.280eV 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 15.693041 19.686160 17.665276 0.005446 0.000807 0.001645 df S 13.040169 20.465383 21.248017 0.000040 0.002899 -0.006438 df Au 16.342979 20.127965 8.535041 0.003523 -0.000350 0.000013 df S 13.760374 21.440933 5.091711 -0.006714 -0.012509 0.006924 df Au 17.934023 24.483356 13.103669 -0.000610 0.004678 0.000294 df Au 22.229623 26.699295 15.890415 0.005616 0.000732 0.002119 df Au 13.210646 25.304583 10.344775 -0.005716 -0.001121 -0.002495 df Au 14.442830 15.207395 13.093642 -0.003951 -0.003010 -0.000844 df Au 10.274239 17.811951 15.617854 -0.003166 0.001533 -0.000346 df Au 16.228805 10.737020 10.440536 0.001490 -0.002610 -0.000688 df Au 23.148755 22.354636 13.275367 -0.005359 -0.003117 0.000086 df Au 27.020355 20.390570 16.061336 0.000989 0.008235 0.002897 df Au 22.215310 26.673097 10.541867 0.002679 0.001586 -0.000077 df Au 27.175317 20.249636 10.670052 0.003083 0.002601 0.001241 df Au 13.585474 20.850162 13.004760 0.006951 -0.002674 0.001239 df S 7.222490 15.350375 17.861540 0.001874 -0.000471 -0.000583 df S 30.768986 18.954584 8.197558 -0.000262 -0.001065 -0.000425 df Au 24.151019 16.733991 13.347753 0.006106 -0.001736 -0.000686 df Au 20.760131 20.843188 17.749559 -0.002985 -0.000196 0.001125 df S 22.620530 22.851112 21.332623 0.009348 -0.007874 -0.007447 df Au 21.563640 20.586183 8.607992 -0.001891 0.004217 0.000385 df S 23.019132 22.250735 4.593640 0.000517 -0.002777 -0.000293 df Au 24.030524 12.055672 16.009336 0.000412 -0.001185 -0.001062 df S 21.522698 30.813925 8.800495 -0.002930 -0.000646 0.000136 df S 21.438107 30.543121 18.121985 -0.003640 -0.001508 -0.001475 df Au 19.783027 13.256538 13.218012 -0.004830 0.003052 -0.000119 df S 27.439066 10.408355 18.529846 -0.000557 0.001480 -0.000059 df Au 24.205654 12.088033 10.715475 -0.001674 -0.002002 0.003042 df S 27.942916 10.566214 8.564118 -0.001092 -0.000482 -0.002431 df S 30.700770 18.633534 18.075319 -0.000817 -0.001369 -0.000161 df Au 16.074393 10.733493 15.779533 0.004853 -0.003989 0.001046 df S 12.770807 8.429033 17.860260 0.000112 0.001584 -0.000048 df S 13.361938 8.327769 7.919948 0.000600 0.002521 0.000610 df S 12.866464 29.218344 8.071672 0.002930 0.001135 0.001267 df Au 19.118455 15.856392 17.829056 -0.004347 -0.001842 0.001244 df S 19.529806 12.942181 21.199327 0.006395 0.000652 -0.000861 df Au 19.214680 15.815569 8.593825 0.001674 0.001825 -0.002344 df S 19.461382 13.086877 5.000967 0.001124 -0.002764 0.003765 df Au 13.170899 25.291261 15.663725 -0.006235 0.000422 -0.000508 df Au 10.498186 17.621959 10.320375 -0.003321 0.002795 0.001810 df S 7.628055 15.107535 7.817809 0.000295 0.002423 -0.001175 df S 12.698990 29.350437 17.661730 0.002224 -0.000408 -0.000007 df Au 10.019015 11.901239 17.915122 -0.000998 -0.000771 0.000762 df Au 10.533274 11.743613 7.796754 -0.000605 -0.001571 -0.000677 df Au 17.066489 29.914809 17.964788 -0.000158 0.001444 0.000889 df Au 17.224002 29.940559 8.230632 0.000299 0.000666 -0.000564 df Au 29.045861 14.542722 18.357205 0.000646 -0.000917 0.000254 df Au 29.199180 14.808471 8.316820 -0.000736 0.000491 0.001144 df Au 20.768384 9.427957 7.141886 -0.002363 -0.001377 -0.000869 df S 22.451940 5.707693 8.884538 -0.001577 0.003687 0.001635 df Au 21.539706 5.585974 13.177708 -0.002332 -0.005573 -0.001629 df Au 20.020243 8.914975 19.550832 -0.008600 -0.002015 0.001640 df S 20.428513 5.138216 17.391302 0.014081 0.009119 -0.000694 df Au 26.005421 24.670119 6.867007 0.002589 0.001418 -0.004986 df S 29.740805 26.183796 8.755543 -0.004404 -0.001140 0.003690 df Au 29.580762 26.511956 13.126236 0.004448 -0.000521 -0.000572 df Au 26.257656 24.539136 19.587955 0.002758 -0.003581 0.001508 df S 29.743446 26.211292 17.501460 -0.007267 0.006879 -0.000983 df Au 9.821904 22.201196 6.887079 -0.001766 -0.000449 -0.002845 df S 6.105287 22.972252 9.097724 0.006709 0.013974 0.000393 df Au 6.367385 24.077544 13.322194 -0.002922 -0.001455 0.001826 df Au 9.719744 22.658574 19.368652 -0.003115 0.001356 0.006947 df S 6.635695 25.244717 17.534723 0.002318 -0.005047 -0.003819 df Au 18.837594 18.809042 13.123791 -0.000325 0.000709 -0.002313 df C 7.600025 16.151881 4.510597 0.001238 -0.000801 -0.001082 df C 14.589065 7.986062 4.686657 0.001129 -0.000580 -0.000016 df C 7.027194 16.386810 21.171868 -0.000711 -0.000438 0.000128 df C 13.606947 7.931987 21.188815 0.000319 -0.000744 -0.000099 df C 3.575061 24.737376 19.092851 0.000504 0.002315 0.000544 df C 3.506531 24.467109 7.397786 -0.002779 -0.006163 0.000561 df C 14.052325 19.392277 2.322237 0.002802 0.005425 -0.002989 df C 14.889035 22.804353 23.035977 0.000017 -0.001646 0.000988 df C 11.626961 29.064952 20.950875 -0.000039 -0.000933 -0.000073 df C 22.287531 30.096062 21.460966 -0.000093 -0.000184 0.000281 df C 22.936577 31.193453 5.651046 -0.001044 -0.000506 -0.000635 df C 12.093168 28.503752 4.763322 -0.000405 0.000128 0.000009 df C 20.394872 24.323982 3.605315 -0.001041 -0.000048 0.002023 df C 30.513558 29.316728 7.489393 0.001955 -0.001153 0.000410 df C 31.847465 28.334142 19.216767 0.003135 -0.003822 0.000824 df C 23.064238 20.517686 23.842211 -0.003215 0.002873 0.002286 df C 30.857540 19.771449 21.347743 0.000665 0.000241 0.000183 df C 26.406983 10.080165 21.824474 0.000533 -0.000707 -0.000223 df C 27.454103 9.577164 5.275861 -0.000496 0.001672 -0.000320 df C 30.365530 19.986096 4.904517 0.001278 0.001337 0.000050 df C 22.176180 14.421723 3.282933 -0.000477 0.000246 -0.000624 df C 20.721587 3.037662 7.488343 0.000591 0.001245 0.000148 df C 22.310645 2.862951 19.182379 -0.005454 -0.002819 0.000524 df C 19.931334 13.702422 24.537898 -0.001131 -0.000919 0.000217 df H 6.924439 14.579456 3.341730 0.000499 0.000307 0.000125 df H 9.480185 16.734536 3.893592 -0.000279 -0.000117 0.000442 df H 6.286255 17.752469 4.372849 -0.000425 -0.000366 -0.000226 df H 13.248996 6.804828 3.631077 0.000344 -0.000489 -0.000056 df H 16.435190 7.048671 4.800291 -0.000093 0.000766 -0.000014 df H 14.830499 9.816569 3.756078 -0.000216 -0.000424 -0.000094 df H 8.837841 16.160572 22.148289 0.000200 -0.000724 0.000235 df H 5.564880 15.240082 22.093509 -0.000226 0.000213 -0.000330 df H 6.481676 18.390284 21.178494 0.000289 0.000667 -0.000062 df H 15.417959 6.921331 21.224486 0.000040 0.000670 -0.000364 df H 12.117751 6.769670 22.045870 0.000395 -0.000552 -0.000387 df H 13.804758 9.730804 22.195072 -0.000683 0.000301 0.000244 df H 3.936532 24.435335 21.109470 0.000327 -0.000291 -0.000165 df H 2.557404 23.119144 18.300482 -0.000669 0.000554 -0.000456 df H 2.477734 26.476980 18.833521 0.000736 0.000479 0.000679 df H 1.764727 23.491653 7.950542 0.000128 -0.000192 -0.000089 df H 3.850138 24.218007 5.370675 0.000465 0.000426 -0.000163 df H 3.374076 26.486577 7.840821 -0.000023 -0.000205 0.000547 df H 12.762824 17.772159 2.379507 -0.001047 -0.000182 -0.000340 df H 16.005903 18.694426 2.303929 0.000102 -0.000640 0.000323 df H 13.681409 20.551617 0.643563 0.000281 0.000267 -0.000326 df H 16.035777 23.971183 21.764624 0.000650 -0.000597 -0.000340 df H 16.123346 21.735757 24.313140 -0.000834 0.000189 0.000350 df H 13.595741 23.986769 24.141095 -0.000129 0.000458 -0.000613 df H 13.017748 28.087077 22.126769 0.000182 0.000395 0.000007 df H 9.834971 28.022909 20.940941 -0.000092 -0.000531 -0.000139 df H 11.320936 30.988700 21.668222 -0.000575 0.000368 -0.000021 df H 21.970636 31.900292 22.434680 0.000218 0.000358 -0.000183 df H 24.296852 29.582386 21.528503 -0.000008 -0.000660 -0.000030 df H 21.171180 28.590652 22.335385 -0.000317 0.000369 -0.000134 df H 22.756798 33.194910 5.129842 0.000109 0.000388 0.000201 df H 22.012480 30.024140 4.219947 0.000285 0.000783 0.000324 df H 24.938752 30.671092 5.782623 0.000370 -0.000466 -0.000131 df H 10.329204 27.410851 4.768622 0.000140 -0.000626 0.000162 df H 13.578855 27.383996 3.858018 0.000160 0.000358 -0.000081 df H 11.819010 30.303427 3.766619 -0.000560 0.000156 -0.000246 df H 20.195856 24.092715 1.549102 -0.000204 -0.000450 -0.000979 df H 20.824391 26.290127 4.058694 0.000035 -0.000320 -0.000320 df H 18.644353 23.778387 4.559008 0.001011 0.000947 -0.000451 df H 29.937677 29.365276 5.498063 -0.000585 0.000013 -0.000350 df H 32.572187 29.522635 7.619016 -0.000089 -0.000938 -0.000693 df H 29.574468 30.824845 8.548849 0.000893 -0.000231 0.000472 df H 31.577349 30.304485 18.633413 0.000297 -0.000137 -0.000493 df H 33.791760 27.724744 18.849162 -0.000538 -0.000487 0.000561 df H 31.421253 28.129865 21.231805 -0.000089 -0.000085 -0.000341 df H 21.404133 19.276820 23.791235 -0.000365 -0.000592 -0.000520 df H 23.139415 21.540834 25.645746 -0.000940 0.000566 0.000352 df H 24.778733 19.389488 23.568748 0.000224 0.000437 0.000796 df H 30.869532 21.843254 21.282183 -0.000730 -0.000244 0.000036 df H 32.624290 19.078729 22.180238 -0.000580 0.000700 -0.000566 df H 29.244302 19.119875 22.468376 0.000060 -0.000329 0.000080 df H 25.494323 8.226199 22.003136 0.000718 0.000115 -0.000254 df H 25.057282 11.564343 22.337520 -0.000457 0.000275 -0.000073 df H 28.082227 10.161882 23.043222 -0.000329 0.000204 -0.000365 df H 26.841886 7.596065 5.321152 0.000231 -0.000181 -0.000083 df H 29.276151 9.729498 4.293568 0.000371 0.000174 -0.000273 df H 26.030718 10.715733 4.306605 0.000549 -0.000556 0.000236 df H 30.212779 22.053217 4.907964 -0.000785 -0.000071 0.000291 df H 28.672189 19.162918 4.040327 -0.000478 -0.000560 -0.000493 df H 32.060181 19.404212 3.863125 -0.000202 0.000829 0.000480 df H 23.957557 14.005092 4.245160 -0.000165 -0.000980 -0.000803 df H 21.929682 16.479395 3.221248 0.000702 -0.000055 0.001011 df H 22.174381 13.641981 1.359818 -0.000569 0.001000 -0.000588 df H 18.742222 3.519022 7.124970 0.000289 0.000078 -0.000926 df H 20.814956 1.441119 8.808374 -0.000323 -0.000319 0.000954 df H 21.687110 2.534054 5.721113 0.001376 -0.000770 0.000132 df H 23.934410 3.755546 20.110969 -0.000476 0.000188 0.000931 df H 22.976888 1.406907 17.870679 0.000433 0.000404 0.000387 df H 21.051100 2.012728 20.590261 -0.000219 -0.000373 -0.000643 df H 21.594733 14.909268 24.806777 0.000006 0.000308 -0.000359 df H 20.189681 11.927355 25.569026 -0.000090 0.000928 -0.000401 df H 18.220028 14.663929 25.213883 -0.000874 0.000290 0.000432 df binding energy -20.6752471Ha -562.60234eV -12974.173kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1729444Ha Electrostatic = -0.7483231Ha Exchange-correlation = 7.3112796Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3711816Ha ===================== Total DFT-D energy = -18978.8576572Ha Total Energy Binding E Time Iter Ef -18978.857657Ha -20.6752471Ha 16.8m 16 Df binding energy extrapolated to T=0K -20.6752471 Ha -562.60234 eV Evaluating last optimization step: Predicted energy change = -0.004385 Ha Actual energy change = -0.006778 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.304400 10.417467 9.348061 2 S 6.900560 10.829814 11.243966 3 Au 8.648332 10.651260 4.516549 4 S 7.281676 11.346053 2.694417 5 Au 9.490276 12.956034 6.934163 6 Au 11.763410 14.128658 8.408846 7 Au 6.990773 13.390609 5.474219 8 Au 7.642816 8.047407 6.928857 9 Au 5.436893 9.425678 8.264613 10 Au 8.587914 5.681786 5.524894 11 Au 12.249794 11.829564 7.025022 12 Au 14.298556 10.790225 8.499293 13 Au 11.755836 14.114795 5.578516 14 Au 14.380558 10.715646 5.646348 15 Au 7.189123 11.033430 6.881822 16 S 3.821977 8.123068 9.451920 17 S 16.282246 10.030334 4.337961 18 Au 12.780169 8.855247 7.063327 19 Au 10.985788 11.029740 9.392662 20 S 11.970269 12.092288 11.288738 21 Au 11.410987 10.893739 4.555153 22 S 12.181200 11.774582 2.430850 23 Au 12.716405 6.379587 8.471776 24 S 11.389321 16.306027 4.657021 25 S 11.344557 16.162723 9.589742 26 Au 10.468727 7.015058 6.994671 27 S 14.520128 5.507864 9.805572 28 Au 12.809081 6.396712 5.670385 29 S 14.786754 5.591400 4.531936 30 S 16.246148 9.860442 9.565047 31 Au 8.506203 5.679920 8.350169 32 S 6.758020 4.460452 9.451243 33 S 7.070833 4.406866 4.191056 34 S 6.808640 15.461682 4.271345 35 Au 10.117051 8.390841 9.434730 36 S 10.334728 6.848707 11.218201 37 Au 10.167971 8.369239 4.547656 38 S 10.298520 6.925277 2.646398 39 Au 6.969740 13.383559 8.288887 40 Au 5.555401 9.325139 5.461307 41 S 4.036593 7.994563 4.137007 42 S 6.720016 15.531582 9.346185 43 Au 5.301834 6.297865 9.480274 44 Au 5.573969 6.214453 4.125865 45 Au 9.031197 15.830235 9.506556 46 Au 9.114549 15.843861 4.355463 47 Au 15.370408 7.695677 9.714215 48 Au 15.451540 7.836306 4.401072 49 Au 10.990156 4.989060 3.779324 50 S 11.881055 3.020381 4.701495 51 Au 11.398322 2.955970 6.973343 52 Au 10.594256 4.717602 10.345855 53 S 10.810303 2.719027 9.203081 54 Au 13.761476 13.054865 3.633864 55 S 15.738156 13.855868 4.633234 56 Au 15.653465 14.029523 6.946105 57 Au 13.894953 12.985552 10.365499 58 S 15.739554 13.870418 9.261374 59 Au 5.197528 11.748367 3.644485 60 S 3.230779 12.156392 4.814308 61 Au 3.369475 12.741287 7.049802 62 Au 5.143467 11.990401 10.249449 63 S 3.511459 13.358929 9.278976 64 Au 9.968426 9.953317 6.944811 65 C 4.021760 8.547207 2.386905 66 C 7.720201 4.226042 2.480072 67 C 3.718631 8.671526 11.203670 68 C 7.200486 4.197427 11.212638 69 C 1.891841 13.090456 10.103502 70 C 1.855576 12.947436 3.914740 71 C 7.436170 10.261951 1.228875 72 C 7.878938 12.067544 12.190114 73 C 6.152723 15.380510 11.086726 74 C 11.794054 15.926150 11.356654 75 C 12.137514 16.506864 2.990405 76 C 6.399429 15.083536 2.520641 77 C 10.792502 12.871697 1.907850 78 C 16.147080 15.513744 3.963216 79 C 16.852953 14.993782 10.169075 80 C 12.205069 10.857492 12.616755 81 C 16.329107 10.462600 11.296739 82 C 13.973973 5.334194 11.549014 83 C 14.528086 5.068017 2.791865 84 C 16.068746 10.576187 2.595359 85 C 11.735129 7.631647 1.737253 86 C 10.965391 1.607461 3.962660 87 C 11.806285 1.515008 10.150878 88 C 10.547208 7.251009 12.984897 89 H 3.664255 7.715116 1.768367 90 H 5.016698 8.855535 2.060400 91 H 3.326543 9.394202 2.314012 92 H 7.011067 3.600960 1.921483 93 H 8.697128 3.729996 2.540204 94 H 7.847962 5.194704 1.987631 95 H 4.676784 8.551806 11.720370 96 H 2.944808 8.064704 11.691382 97 H 3.429955 9.731719 11.207177 98 H 8.158833 3.662610 11.231515 99 H 6.412437 3.582355 11.666172 100 H 7.305163 5.149320 11.745126 101 H 2.083123 12.930623 11.170650 102 H 1.353320 12.234124 9.684198 103 H 1.311160 14.011014 9.966270 104 H 0.933854 12.431247 4.207245 105 H 2.037405 12.815617 2.842039 106 H 1.785484 14.016093 4.149184 107 H 6.753796 9.404622 1.259181 108 H 8.469959 9.892664 1.219187 109 H 7.239890 10.875447 0.340559 110 H 8.485768 12.685004 11.517343 111 H 8.532107 11.502067 12.865959 112 H 7.194556 12.693251 12.774917 113 H 6.888696 14.863041 11.708982 114 H 5.204443 14.829085 11.081469 115 H 5.990781 16.398514 11.466329 116 H 11.626360 16.880908 11.871921 117 H 12.857341 15.654324 11.392393 118 H 11.203306 15.129521 11.819377 119 H 12.042379 17.565990 2.714595 120 H 11.648503 15.888091 2.233100 121 H 13.197019 16.230443 3.060033 122 H 5.465980 14.505198 2.523446 123 H 7.185621 14.490987 2.041575 124 H 6.254351 16.035883 1.993209 125 H 10.687187 12.749316 0.819749 126 H 11.019793 13.912136 2.147768 127 H 9.866167 12.582981 2.412523 128 H 15.842337 15.539435 2.909450 129 H 17.236459 15.622706 4.031809 130 H 15.650134 16.311806 4.523856 131 H 16.710013 16.036443 9.860378 132 H 17.881829 14.671303 9.974547 133 H 16.627411 14.885684 11.235388 134 H 11.326580 10.200854 12.589779 135 H 12.244851 11.398919 13.571144 136 H 13.112341 10.260475 12.472044 137 H 16.335453 11.558952 11.262046 138 H 17.264031 10.096029 11.737276 139 H 15.475418 10.117802 11.889753 140 H 13.491015 4.353117 11.643558 141 H 13.259743 6.119587 11.820506 142 H 14.860474 5.377436 12.193948 143 H 14.204114 4.019664 2.815832 144 H 15.492272 5.148629 2.272059 145 H 13.774863 5.670522 2.278957 146 H 15.987914 11.670060 2.597183 147 H 15.172669 10.140579 2.138049 148 H 16.965517 10.268267 2.044278 149 H 12.677793 7.411175 2.246442 150 H 11.604688 8.720520 1.704611 151 H 11.734177 7.219026 0.719585 152 H 9.917957 1.862186 3.770372 153 H 11.014800 0.762608 4.661191 154 H 11.476324 1.340964 3.027483 155 H 12.665544 1.987349 10.642266 156 H 12.158845 0.744503 9.456756 157 H 11.139763 1.065090 10.895897 158 H 11.427441 7.889645 13.127181 159 H 10.683919 6.311684 13.530546 160 H 9.641624 7.759817 13.342612 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.013919 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.373481 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 35 -18978.8576572 -0.0067781 0.010077 0.838025 Step 35 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.677811E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.100774E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.838025E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.465924Ha -20.2835137Ha 1.50E-02 16.8m 1 Ef -18978.494714Ha -20.3123042Ha 1.17E-02 16.9m 2 Ef -18978.502348Ha -20.3199383Ha 2.67E-03 16.9m 3 Ef -18978.501764Ha -20.3193541Ha 1.24E-03 16.9m 4 Ef -18978.501594Ha -20.3191839Ha 6.17E-04 16.9m 5 Ef -18978.501563Ha -20.3191525Ha 2.62E-04 16.9m 6 Ef -18978.501568Ha -20.3191584Ha 1.09E-04 16.9m 7 Ef -18978.501571Ha -20.3191608Ha 5.55E-05 17.0m 8 Ef -18978.501572Ha -20.3191619Ha 2.81E-05 17.0m 9 Ef -18978.501572Ha -20.3191624Ha 1.31E-05 17.0m 10 Ef -18978.501573Ha -20.3191633Ha 7.22E-06 17.0m 11 Ef -18978.501574Ha -20.3191638Ha 3.93E-06 17.0m 12 Ef -18978.501574Ha -20.3191643Ha 2.36E-06 17.1m 13 Ef -18978.501575Ha -20.3191646Ha 1.31E-06 17.1m 14 Ef -18978.501575Ha -20.3191648Ha 8.02E-07 17.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16051Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.12039Ha -3.276eV 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 15.666764 19.691640 17.669444 0.005482 0.001621 0.001783 df S 13.028713 20.453468 21.269004 -0.000011 0.001179 -0.005867 df Au 16.348702 20.152802 8.533409 0.003030 -0.001168 -0.000490 df S 13.790362 21.480142 5.074337 -0.005656 -0.011436 0.007054 df Au 17.928549 24.488246 13.114310 -0.000724 0.004641 0.000266 df Au 22.217056 26.694250 15.915373 0.005788 0.000651 0.002132 df Au 13.218726 25.312481 10.341592 -0.005340 -0.000867 -0.002264 df Au 14.426659 15.222492 13.085556 -0.004105 -0.002863 -0.000839 df Au 10.259556 17.819007 15.604944 -0.003014 0.001427 -0.000782 df Au 16.201660 10.747729 10.437901 0.001068 -0.002657 0.000042 df Au 23.136377 22.351500 13.292628 -0.005837 -0.003022 -0.000855 df Au 26.992099 20.362042 16.083141 0.000730 0.007870 0.002463 df Au 22.222041 26.671596 10.565348 0.002325 0.001531 0.000226 df Au 27.164767 20.225981 10.689635 0.003090 0.002183 0.001588 df Au 13.576938 20.860827 12.999838 0.006634 -0.002384 0.001197 df S 7.177109 15.382054 17.837207 0.001819 -0.000450 -0.000477 df S 30.762701 18.939350 8.209928 -0.000529 -0.000995 -0.000619 df Au 24.127397 16.727798 13.368693 0.006234 -0.001519 -0.000539 df Au 20.725912 20.864277 17.773971 -0.003002 -0.001455 0.001501 df S 22.559064 22.883188 21.380633 0.008357 -0.005212 -0.007151 df Au 21.573798 20.592093 8.630973 -0.001437 0.004375 0.001052 df S 23.062673 22.259600 4.632101 -0.000104 -0.003201 -0.000342 df Au 23.999873 12.053444 16.038625 0.001099 -0.001138 -0.000356 df S 21.549044 30.822660 8.841878 -0.002491 -0.000683 -0.000327 df S 21.424435 30.537092 18.156617 -0.003321 -0.001762 -0.001434 df Au 19.763117 13.262165 13.223431 -0.004572 0.003357 0.000017 df S 27.370560 10.365739 18.580133 -0.001021 0.001402 -0.001149 df Au 24.193826 12.093562 10.737695 -0.001274 -0.000798 0.003796 df S 27.935327 10.556343 8.602457 -0.000240 0.000115 -0.002825 df S 30.657055 18.582672 18.111498 -0.000345 -0.001733 -0.000638 df Au 16.033550 10.750769 15.768560 0.004477 -0.003208 0.000520 df S 12.708016 8.450229 17.824628 -0.000945 0.001584 -0.000417 df S 13.359055 8.316831 7.899246 0.000784 0.002526 0.000323 df S 12.894167 29.216551 8.054099 0.003022 0.001400 0.000857 df Au 19.110903 15.865060 17.834633 -0.004576 -0.002119 0.000860 df S 19.538665 12.915418 21.177308 0.007590 0.001097 -0.000751 df Au 19.201340 15.826322 8.598421 0.001491 0.001796 -0.002244 df S 19.464137 13.175474 4.943599 0.000656 -0.002039 0.002894 df Au 13.164861 25.296464 15.665227 -0.006361 0.000484 -0.000346 df Au 10.492239 17.628125 10.316867 -0.003981 0.004412 0.001379 df S 7.632039 15.089683 7.824603 0.000856 0.002843 -0.001430 df S 12.687996 29.362424 17.646401 0.002485 -0.000577 -0.000275 df Au 9.964167 11.926697 17.882763 -0.001012 -0.000757 0.000653 df Au 10.539606 11.736695 7.774634 -0.000397 -0.001584 -0.000894 df Au 17.052962 29.920049 17.968942 -0.000209 0.001448 0.000786 df Au 17.249786 29.947691 8.253039 0.000079 0.000693 -0.000284 df Au 28.987533 14.499088 18.405073 0.000535 -0.000932 0.000541 df Au 29.196638 14.794439 8.343112 -0.000681 0.000476 0.001221 df Au 20.681151 9.465619 7.064124 -0.003301 -0.001641 -0.001869 df S 22.238701 5.680573 8.803366 -0.001966 0.003843 0.001745 df Au 21.546215 5.664013 13.146013 0.000597 -0.006458 -0.000846 df Au 20.087140 8.896533 19.509244 -0.006386 -0.002403 0.002495 df S 20.526513 5.101137 17.372790 0.009968 0.009340 -0.001093 df Au 26.068553 24.670975 6.898518 0.002301 0.001421 -0.004641 df S 29.843748 26.143502 8.758729 -0.003187 -0.001296 0.003511 df Au 29.596801 26.496462 13.128665 0.004757 -0.000772 -0.000406 df Au 26.178236 24.545958 19.566260 0.002496 -0.004059 0.002130 df S 29.696854 26.198831 17.508736 -0.008278 0.007558 -0.001403 df Au 9.853893 22.041533 6.959875 -0.003069 -0.003192 -0.002690 df S 6.084781 22.612050 9.153230 0.007953 0.012908 0.001392 df Au 6.390161 23.870062 13.336543 -0.003577 -0.002090 0.001619 df Au 9.731650 22.673408 19.361740 -0.003048 0.001615 0.006516 df S 6.651762 25.254188 17.492056 0.002568 -0.003581 -0.003677 df Au 18.828249 18.810045 13.138750 0.000088 0.000561 -0.001882 df C 7.519654 16.143473 4.523855 0.000949 -0.000154 -0.000455 df C 14.567681 7.992986 4.658690 -0.000007 -0.000879 0.000025 df C 6.993818 16.412373 21.148686 -0.000147 0.000364 -0.000039 df C 13.542647 7.941902 21.153572 -0.000414 0.000222 -0.000182 df C 3.606459 24.738441 19.083415 0.000279 0.000646 0.000085 df C 3.670730 24.381825 7.437072 -0.002100 -0.006482 -0.000128 df C 14.069447 19.292045 2.412688 0.001180 0.004099 -0.002876 df C 14.890864 22.820386 23.013180 -0.000193 -0.000534 0.000270 df C 11.592521 29.091260 20.930233 -0.000435 -0.000158 -0.000033 df C 22.231614 30.082129 21.505168 0.000468 0.000637 0.000033 df C 22.969536 31.221848 5.699733 0.000271 0.000109 0.000100 df C 12.147681 28.495468 4.741121 -0.000473 0.000356 -0.000194 df C 20.479009 24.362518 3.601151 0.000372 -0.000081 -0.000254 df C 30.656937 29.258691 7.466079 -0.000014 -0.000328 -0.000635 df C 31.640529 28.483872 19.208900 0.003006 -0.003988 0.000531 df C 23.120057 20.398618 23.719477 -0.003785 0.002425 0.002496 df C 30.802498 19.732636 21.381866 -0.000566 -0.000173 -0.000251 df C 26.293391 10.073981 21.867633 -0.000574 -0.000420 -0.000518 df C 27.449415 9.543295 5.321353 0.000551 0.000504 -0.000093 df C 30.376914 19.937694 4.904857 -0.000113 0.000608 -0.000102 df C 22.225374 14.479001 3.277117 -0.000500 0.000138 -0.000873 df C 20.230524 3.085519 7.643162 0.001455 -0.000977 0.000281 df C 22.863241 3.103126 18.958390 -0.004328 -0.002941 -0.000484 df C 20.001250 13.652902 24.513356 -0.002453 0.001039 0.000031 df H 6.823571 14.565907 3.369644 0.000265 -0.000443 -0.000223 df H 9.377255 16.743336 3.853361 -0.000032 0.000025 0.000345 df H 6.193464 17.736148 4.425438 -0.000204 -0.000204 -0.000180 df H 13.215448 6.824484 3.605808 0.000417 -0.000353 0.000175 df H 16.411839 7.044318 4.754967 0.000569 0.000181 0.000330 df H 14.809128 9.831848 3.740263 -0.000236 0.000294 -0.000226 df H 8.806785 16.190792 22.118491 -0.000315 -0.000585 0.000025 df H 5.537958 15.260643 22.076096 -0.000391 0.000106 -0.000174 df H 6.442565 18.411369 21.161233 0.000506 -0.000257 -0.000003 df H 15.339636 6.903141 21.194163 0.000671 0.000361 0.000089 df H 12.038428 6.802091 22.015676 0.000333 -0.000700 -0.000214 df H 13.770203 9.735128 22.159873 -0.000730 -0.000333 0.000160 df H 3.975619 24.527407 21.110845 0.000201 -0.000319 0.000186 df H 2.626583 23.069109 18.359503 -0.000248 0.001078 -0.000086 df H 2.465806 26.441623 18.759823 0.000506 0.001187 0.000620 df H 1.839846 23.533067 7.906623 0.000151 -0.000106 -0.000281 df H 4.046029 24.178698 5.412224 0.000399 0.000616 0.000419 df H 3.682196 26.389041 7.951046 -0.000247 -0.000100 0.000469 df H 12.830626 17.646235 2.590682 -0.000182 0.000902 -0.000848 df H 16.039790 18.648730 2.378732 -0.000264 -0.000308 0.000499 df H 13.625734 20.349242 0.686539 0.000737 0.000125 0.000134 df H 16.006978 23.992698 21.721561 0.000589 -0.000490 0.000043 df H 16.156892 21.764947 24.272760 -0.000569 -0.000245 0.000630 df H 13.608781 23.997826 24.135181 0.000164 0.000424 -0.000857 df H 12.964070 28.099340 22.117744 0.000090 0.000312 0.000223 df H 9.791402 28.066224 20.913310 0.000128 -0.000452 0.000120 df H 11.299963 31.015364 21.645132 -0.000539 -0.000457 -0.000193 df H 21.893805 31.877362 22.485425 0.000251 -0.000288 -0.000116 df H 24.241289 29.579921 21.600042 -0.000446 -0.000415 -0.000016 df H 21.110175 28.568659 22.363271 -0.000662 0.000035 0.000242 df H 22.780539 33.223253 5.184335 0.000198 0.000185 0.000268 df H 22.048921 30.050238 4.264187 -0.000455 0.000094 -0.000190 df H 24.971724 30.710704 5.836127 -0.000539 -0.000052 -0.000081 df H 10.373057 27.421034 4.728291 0.000156 -0.000536 0.000036 df H 13.630832 27.361869 3.848755 0.000116 0.000284 -0.000164 df H 11.899468 30.297341 3.743932 -0.000444 -0.000074 0.000223 df H 20.306043 24.133120 1.546094 -0.000094 -0.000101 0.000160 df H 20.926753 26.325856 4.057182 0.000270 0.000405 -0.000364 df H 18.707052 23.833276 4.534932 -0.000289 0.000272 0.000393 df H 30.128771 29.278951 5.463583 0.000131 -0.000128 0.000377 df H 32.716825 29.451030 7.635436 0.000752 -0.000807 -0.000572 df H 29.712663 30.790555 8.483370 0.001350 -0.000379 0.000210 df H 31.281284 30.420141 18.566038 0.000339 -0.000059 -0.000312 df H 33.625211 27.970533 18.899809 0.000183 -0.000552 0.000514 df H 31.179176 28.313524 21.220599 -0.000273 0.000013 -0.000065 df H 21.465329 19.154946 23.675673 0.000371 -0.000152 -0.000357 df H 23.291881 21.294060 25.581259 -0.001093 -0.000298 -0.000176 df H 24.819201 19.301696 23.275697 0.000662 0.000633 0.000568 df H 30.845291 21.805161 21.306706 -0.000670 0.000272 0.000035 df H 32.555368 19.020543 22.236270 0.000410 0.000415 0.000128 df H 29.172973 19.109100 22.494449 0.000037 -0.000303 0.000139 df H 25.345608 8.237770 22.055344 0.000444 0.000058 -0.000172 df H 24.960580 11.581015 22.351645 -0.000491 -0.000131 -0.000011 df H 27.954285 10.141040 23.109859 0.000031 0.000263 0.000114 df H 26.830687 7.565584 5.377354 0.000373 0.000028 -0.000096 df H 29.272626 9.686648 4.342823 0.000021 0.000205 0.000056 df H 26.029119 10.685663 4.345893 -0.000044 0.000144 -0.000013 df H 30.244135 22.006868 4.879408 -0.000641 0.000207 0.000127 df H 28.683482 19.119460 4.044786 0.000568 -0.000134 -0.000012 df H 32.072185 19.329746 3.874775 0.000387 0.000720 -0.000008 df H 23.985260 14.052928 4.276498 0.000142 -0.000874 -0.000763 df H 21.996766 16.538827 3.196258 0.000640 0.000132 0.000946 df H 22.250835 13.683318 1.361479 -0.000654 0.000830 -0.000384 df H 18.263180 3.695538 7.451494 0.000620 0.000198 -0.000850 df H 20.335813 1.521560 8.996227 -0.000738 0.000274 0.000181 df H 20.983671 2.474477 5.812383 0.000249 -0.000659 0.001005 df H 24.454502 4.208706 19.693770 -0.000291 0.000248 0.001327 df H 23.559577 1.721136 17.581943 0.000421 0.000441 0.000103 df H 21.889125 2.124622 20.503577 -0.000103 -0.000598 -0.000586 df H 21.664448 14.861366 24.769725 -0.000337 0.000133 -0.000240 df H 20.281823 11.866577 25.527377 0.000301 -0.000346 0.000218 df H 18.302434 14.604902 25.220345 0.000277 -0.000204 -0.000195 df binding energy -20.6915964Ha -563.04723eV -12984.432kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.5641032Ha Electrostatic = -0.3707087Ha Exchange-correlation = 7.3097247Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3724315Ha ===================== Total DFT-D energy = -18978.8740065Ha Total Energy Binding E Time Iter Ef -18978.874006Ha -20.6915964Ha 17.2m 16 Df binding energy extrapolated to T=0K -20.6915964 Ha -563.04723 eV Evaluating last optimization step: Predicted energy change = -0.013919 Ha Actual energy change = -0.016349 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.290494 10.420367 9.350267 2 S 6.894498 10.823509 11.255072 3 Au 8.651360 10.664404 4.515685 4 S 7.297545 11.366802 2.685223 5 Au 9.487380 12.958622 6.939794 6 Au 11.756760 14.125989 8.422053 7 Au 6.995049 13.394788 5.472535 8 Au 7.634259 8.055396 6.924578 9 Au 5.429123 9.429412 8.257781 10 Au 8.573549 5.687453 5.523499 11 Au 12.243243 11.827904 7.034156 12 Au 14.283604 10.775129 8.510831 13 Au 11.759397 14.114001 5.590941 14 Au 14.374975 10.703128 5.656711 15 Au 7.184606 11.039074 6.879218 16 S 3.797963 8.139833 9.439044 17 S 16.278920 10.022272 4.344507 18 Au 12.767669 8.851969 7.074407 19 Au 10.967681 11.040900 9.405581 20 S 11.937742 12.109262 11.314144 21 Au 11.416362 10.896866 4.567314 22 S 12.204241 11.779273 2.451202 23 Au 12.700186 6.378408 8.487275 24 S 11.403263 16.310649 4.678920 25 S 11.337323 16.159533 9.608068 26 Au 10.458191 7.018036 6.997538 27 S 14.483877 5.485313 9.832183 28 Au 12.802821 6.399637 5.682143 29 S 14.782738 5.586176 4.552224 30 S 16.223015 9.833526 9.584192 31 Au 8.484589 5.689062 8.344363 32 S 6.724793 4.471669 9.432387 33 S 7.069307 4.401077 4.180101 34 S 6.823299 15.460733 4.262045 35 Au 10.113054 8.395428 9.437682 36 S 10.339416 6.834545 11.206549 37 Au 10.160911 8.374929 4.550089 38 S 10.299978 6.972160 2.616040 39 Au 6.966544 13.386312 8.289681 40 Au 5.552254 9.328402 5.459451 41 S 4.038701 7.985116 4.140602 42 S 6.714199 15.537926 9.338073 43 Au 5.272810 6.311336 9.463151 44 Au 5.577319 6.210791 4.114159 45 Au 9.024039 15.833008 9.508755 46 Au 9.128193 15.847635 4.367320 47 Au 15.339542 7.672587 9.739545 48 Au 15.450195 7.828880 4.414985 49 Au 10.943994 5.008990 3.738173 50 S 11.768214 3.006030 4.658540 51 Au 11.401766 2.997267 6.956571 52 Au 10.629657 4.707843 10.323847 53 S 10.862163 2.699405 9.193285 54 Au 13.794884 13.055318 3.650539 55 S 15.792632 13.834546 4.634920 56 Au 15.661953 14.021324 6.947390 57 Au 13.852926 12.989161 10.354019 58 S 15.714899 13.863824 9.265224 59 Au 5.214455 11.663877 3.683007 60 S 3.219928 11.965781 4.843681 61 Au 3.381527 12.631493 7.057394 62 Au 5.149768 11.998251 10.245791 63 S 3.519961 13.363941 9.256397 64 Au 9.963480 9.953847 6.952727 65 C 3.979230 8.542758 2.393921 66 C 7.708885 4.229706 2.465272 67 C 3.700969 8.685054 11.191403 68 C 7.166460 4.202674 11.193988 69 C 1.908456 13.091019 10.098508 70 C 1.942466 12.902306 3.935529 71 C 7.445231 10.208911 1.276739 72 C 7.879906 12.076028 12.178050 73 C 6.134498 15.394432 11.075803 74 C 11.764464 15.918777 11.380045 75 C 12.154955 16.521890 3.016169 76 C 6.428276 15.079152 2.508893 77 C 10.837025 12.892090 1.905647 78 C 16.222952 15.483033 3.950879 79 C 16.743447 15.073016 10.164912 80 C 12.234607 10.794484 12.551807 81 C 16.299980 10.442061 11.314796 82 C 13.913863 5.330921 11.571853 83 C 14.525605 5.050094 2.815939 84 C 16.074770 10.550573 2.595539 85 C 11.761161 7.661958 1.734175 86 C 10.705532 1.632786 4.044587 87 C 12.098706 1.642103 10.032348 88 C 10.584206 7.224804 12.971910 89 H 3.610879 7.707946 1.783139 90 H 4.962229 8.860192 2.039111 91 H 3.277440 9.385566 2.341841 92 H 6.993314 3.611361 1.908111 93 H 8.684771 3.727692 2.516220 94 H 7.836653 5.202790 1.979262 95 H 4.660350 8.567798 11.704601 96 H 2.930561 8.075584 11.682167 97 H 3.409259 9.742877 11.198042 98 H 8.117386 3.652985 11.215468 99 H 6.370462 3.599512 11.650194 100 H 7.286878 5.151608 11.726500 101 H 2.103807 12.979345 11.171378 102 H 1.389928 12.207647 9.715431 103 H 1.304849 13.992304 9.927271 104 H 0.973604 12.453163 4.184005 105 H 2.141066 12.794816 2.864026 106 H 1.948534 13.964479 4.207512 107 H 6.789675 9.337986 1.370930 108 H 8.487892 9.868483 1.258771 109 H 7.210428 10.768355 0.363301 110 H 8.470528 12.696389 11.494555 111 H 8.549859 11.517514 12.844592 112 H 7.201457 12.699103 12.771788 113 H 6.860291 14.869530 11.704206 114 H 5.181387 14.852006 11.066847 115 H 5.979683 16.412624 11.454111 116 H 11.585703 16.868774 11.898774 117 H 12.827938 15.653020 11.430250 118 H 11.171023 15.117883 11.834133 119 H 12.054942 17.580988 2.743432 120 H 11.667787 15.901901 2.256511 121 H 13.214467 16.251405 3.088346 122 H 5.489185 14.510586 2.502104 123 H 7.213126 14.479278 2.036674 124 H 6.296927 16.032663 1.981204 125 H 10.745495 12.770697 0.818157 126 H 11.073961 13.931043 2.146968 127 H 9.899346 12.612026 2.399782 128 H 15.943459 15.493754 2.891204 129 H 17.312998 15.584814 4.040498 130 H 15.723264 16.293660 4.489206 131 H 16.553343 16.097645 9.824724 132 H 17.793695 14.801369 10.001348 133 H 16.499309 14.982872 11.229457 134 H 11.358963 10.136361 12.528626 135 H 12.325533 11.268332 13.537019 136 H 13.133756 10.214018 12.316968 137 H 16.322625 11.538794 11.275023 138 H 17.227559 10.065238 11.766927 139 H 15.437672 10.112100 11.903550 140 H 13.412318 4.359240 11.671185 141 H 13.208570 6.128409 11.827981 142 H 14.792771 5.366407 12.229211 143 H 14.198188 4.003534 2.845573 144 H 15.490407 5.125953 2.298123 145 H 13.774017 5.654609 2.299748 146 H 16.004507 11.645533 2.582071 147 H 15.178645 10.117583 2.140409 148 H 16.971869 10.228861 2.050443 149 H 12.692453 7.436489 2.263025 150 H 11.640187 8.751970 1.691387 151 H 11.774635 7.240900 0.720464 152 H 9.664458 1.955595 3.943161 153 H 10.761249 0.805175 4.760598 154 H 11.104080 1.309437 3.075781 155 H 12.940765 2.227151 10.421494 156 H 12.467191 0.910786 9.303963 157 H 11.583226 1.124301 10.850025 158 H 11.464332 7.864296 13.107574 159 H 10.732678 6.279522 13.508506 160 H 9.685231 7.728581 13.346032 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.011965 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.056692 Norm of Displacement of Cartesian Coordinates: 0.210120 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 36 -18978.8740065 -0.0163493 0.007457 0.068314 Step 36 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.163493E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.745681E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.683142E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.502672Ha -20.3202622Ha 1.44E-02 17.3m 1 Ef -18978.496014Ha -20.3136044Ha 1.13E-02 17.3m 2 Ef -18978.503695Ha -20.3212851Ha 2.35E-03 17.3m 3 Ef -18978.503103Ha -20.3206925Ha 1.16E-03 17.3m 4 Ef -18978.503003Ha -20.3205928Ha 7.81E-04 17.4m 5 Ef -18978.502968Ha -20.3205582Ha 5.28E-04 17.4m 6 Ef -18978.502965Ha -20.3205551Ha 8.48E-05 17.4m 7 Ef -18978.502981Ha -20.3205709Ha 3.80E-05 17.4m 8 Ef -18978.502984Ha -20.3205743Ha 1.71E-05 17.4m 9 Ef -18978.502986Ha -20.3205756Ha 1.04E-05 17.5m 10 Ef -18978.502987Ha -20.3205772Ha 4.56E-06 17.5m 11 Ef -18978.502988Ha -20.3205782Ha 1.91E-06 17.5m 12 Ef -18978.502989Ha -20.3205786Ha 8.76E-07 17.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16057Ha -4.369eV Energy of Lowest Unoccupied Molecular Orbital: -0.12038Ha -3.276eV 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 15.663229 19.691469 17.668293 0.005459 0.001667 0.001774 df S 13.026916 20.451904 21.269471 0.000031 0.001112 -0.005834 df Au 16.348775 20.156778 8.531100 0.003100 -0.001324 -0.000471 df S 13.792136 21.486398 5.070616 -0.005600 -0.011203 0.007021 df Au 17.928104 24.488168 13.114932 -0.000771 0.004601 0.000250 df Au 22.216530 26.692427 15.918992 0.005823 0.000652 0.002182 df Au 13.219580 25.313100 10.340346 -0.005321 -0.000810 -0.002283 df Au 14.426741 15.221666 13.087075 -0.004069 -0.002924 -0.000815 df Au 10.259125 17.817864 15.604710 -0.003031 0.001390 -0.000793 df Au 16.200217 10.747265 10.438047 0.001072 -0.002654 0.000120 df Au 23.136422 22.349175 13.296805 -0.005815 -0.003115 -0.000615 df Au 26.989820 20.357699 16.085498 0.000626 0.007865 0.002364 df Au 22.223201 26.670945 10.568262 0.002298 0.001624 0.000174 df Au 27.164454 20.222353 10.691975 0.003092 0.002135 0.001630 df Au 13.576371 20.861135 12.998831 0.006692 -0.002343 0.001278 df S 7.174207 15.383493 17.836615 0.001819 -0.000440 -0.000461 df S 30.762595 18.936441 8.211321 -0.000492 -0.000972 -0.000658 df Au 24.125507 16.726254 13.369950 0.006295 -0.001474 -0.000532 df Au 20.721743 20.866721 17.774675 -0.002878 -0.001527 0.001496 df S 22.552053 22.885938 21.384445 0.008185 -0.004897 -0.007096 df Au 21.574076 20.593173 8.631803 -0.001496 0.004267 0.001019 df S 23.065617 22.261287 4.634307 -0.000165 -0.003212 -0.000393 df Au 23.997255 12.052497 16.040045 0.001118 -0.001109 -0.000348 df S 21.552016 30.823046 8.846579 -0.002440 -0.000661 -0.000279 df S 21.423592 30.535302 18.160765 -0.003278 -0.001796 -0.001388 df Au 19.761835 13.261636 13.223155 -0.004562 0.003260 0.000121 df S 27.364601 10.360517 18.583711 -0.001099 0.001406 -0.001149 df Au 24.193088 12.093016 10.738384 -0.001247 -0.000753 0.003798 df S 27.934394 10.553912 8.604412 -0.000178 0.000172 -0.002819 df S 30.653718 18.575961 18.114076 -0.000317 -0.001802 -0.000631 df Au 16.031212 10.751430 15.768213 0.004473 -0.003129 0.000501 df S 12.704275 8.451064 17.822726 -0.000976 0.001565 -0.000373 df S 13.359417 8.313958 7.898393 0.000753 0.002511 0.000367 df S 12.896864 29.216088 8.051459 0.002982 0.001397 0.000864 df Au 19.108789 15.866377 17.832891 -0.004618 -0.002186 0.000883 df S 19.537196 12.914012 21.173323 0.007689 0.001134 -0.000774 df Au 19.199871 15.829065 8.596470 0.001491 0.001886 -0.002285 df S 19.465122 13.185390 4.936257 0.000604 -0.001987 0.002819 df Au 13.164647 25.296014 15.664773 -0.006361 0.000468 -0.000343 df Au 10.491991 17.626722 10.317395 -0.004079 0.004567 0.001309 df S 7.632175 15.085526 7.826874 0.000895 0.002844 -0.001425 df S 12.687333 29.362759 17.644525 0.002469 -0.000604 -0.000247 df Au 9.960911 11.927790 17.881570 -0.001005 -0.000765 0.000633 df Au 10.540168 11.733722 7.774361 -0.000370 -0.001601 -0.000907 df Au 17.052131 29.919511 17.969658 -0.000210 0.001450 0.000786 df Au 17.252739 29.947780 8.254467 0.000076 0.000693 -0.000286 df Au 28.983064 14.493230 18.407888 0.000525 -0.000945 0.000554 df Au 29.196116 14.791586 8.344809 -0.000700 0.000449 0.001224 df Au 20.674248 9.472525 7.057470 -0.003358 -0.001674 -0.001924 df S 22.221214 5.683595 8.798588 -0.001935 0.003894 0.001745 df Au 21.544433 5.673996 13.144512 0.000881 -0.006458 -0.000789 df Au 20.088494 8.896062 19.502855 -0.006240 -0.002431 0.002478 df S 20.529373 5.097551 17.371281 0.009368 0.009396 -0.001142 df Au 26.073223 24.670956 6.901442 0.002264 0.001437 -0.004608 df S 29.852753 26.137898 8.759296 -0.003071 -0.001280 0.003460 df Au 29.598208 26.492820 13.129165 0.004786 -0.000774 -0.000382 df Au 26.170001 24.545186 19.562811 0.002475 -0.004106 0.002145 df S 29.693028 26.195240 17.509536 -0.008399 0.007631 -0.001483 df Au 9.856547 22.028210 6.965923 -0.003117 -0.003335 -0.002660 df S 6.081788 22.579081 9.157114 0.007842 0.012604 0.001428 df Au 6.394447 23.854140 13.335611 -0.003544 -0.002025 0.001577 df Au 9.731964 22.673721 19.359323 -0.003059 0.001586 0.006489 df S 6.653584 25.255572 17.486470 0.002565 -0.003462 -0.003706 df Au 18.825790 18.812465 13.135089 0.000013 0.000681 -0.002064 df C 7.511613 16.141532 4.527062 0.000958 -0.000183 -0.000473 df C 14.566171 7.994670 4.656543 0.000011 -0.000860 0.000042 df C 6.990992 16.414248 21.147924 -0.000180 0.000315 -0.000026 df C 13.539903 7.941801 21.151065 -0.000401 0.000182 -0.000192 df C 3.609957 24.738093 19.081360 0.000243 0.000569 0.000180 df C 3.685797 24.374895 7.442022 -0.002028 -0.006416 -0.000141 df C 14.071402 19.281449 2.422496 0.001203 0.004028 -0.002748 df C 14.889160 22.820808 23.010758 -0.000151 -0.000545 0.000253 df C 11.589972 29.094411 20.927888 -0.000421 -0.000178 -0.000036 df C 22.226676 30.081018 21.510323 0.000412 0.000600 0.000052 df C 22.973828 31.223865 5.705043 0.000174 0.000080 0.000033 df C 12.153456 28.492987 4.738177 -0.000429 0.000347 -0.000169 df C 20.485119 24.366503 3.600733 0.000329 -0.000052 -0.000144 df C 30.669771 29.251944 7.466241 -0.000022 -0.000290 -0.000606 df C 31.618794 28.496882 19.208009 0.003053 -0.004083 0.000617 df C 23.124792 20.387005 23.705920 -0.003686 0.002359 0.002432 df C 30.800318 19.727568 21.383824 -0.000537 -0.000151 -0.000248 df C 26.287424 10.073048 21.871568 -0.000543 -0.000438 -0.000494 df C 27.446582 9.539678 5.323921 0.000483 0.000521 -0.000105 df C 30.376202 19.932986 4.905939 -0.000056 0.000625 -0.000094 df C 22.231788 14.486882 3.276795 -0.000463 0.000166 -0.000864 df C 20.190913 3.096275 7.658434 0.001511 -0.001046 0.000334 df C 22.904874 3.130429 18.940225 -0.004115 -0.003108 -0.000557 df C 20.006611 13.648285 24.509112 -0.002440 0.000958 0.000031 df H 6.813657 14.564675 3.373193 0.000275 -0.000395 -0.000224 df H 9.366805 16.743383 3.851852 -0.000070 0.000015 0.000353 df H 6.184103 17.733402 4.433181 -0.000211 -0.000176 -0.000186 df H 13.213140 6.827742 3.602850 0.000406 -0.000351 0.000164 df H 16.410357 7.046010 4.749476 0.000536 0.000208 0.000313 df H 14.807050 9.834660 3.740358 -0.000218 0.000261 -0.000223 df H 8.804326 16.193812 22.117498 -0.000288 -0.000592 0.000034 df H 5.535963 15.261820 22.075579 -0.000369 0.000112 -0.000194 df H 6.438615 18.413101 21.160031 0.000488 -0.000202 -0.000012 df H 15.335162 6.900235 21.190288 0.000652 0.000373 0.000065 df H 12.034368 6.804346 22.013800 0.000337 -0.000694 -0.000244 df H 13.770834 9.734900 22.156993 -0.000739 -0.000294 0.000171 df H 3.980811 24.534746 21.109207 0.000210 -0.000285 0.000175 df H 2.633932 23.064059 18.363083 -0.000241 0.001091 -0.000102 df H 2.464867 26.437283 18.753061 0.000510 0.001179 0.000622 df H 1.847679 23.538451 7.905876 0.000175 -0.000125 -0.000245 df H 4.062859 24.175336 5.417121 0.000434 0.000611 0.000420 df H 3.711335 26.380118 7.962916 -0.000250 -0.000077 0.000472 df H 12.838063 17.633123 2.615819 -0.000231 0.000831 -0.000898 df H 16.043604 18.643809 2.387119 -0.000228 -0.000301 0.000495 df H 13.619509 20.325794 0.690475 0.000724 0.000179 0.000073 df H 16.001940 23.994251 21.717376 0.000585 -0.000495 0.000041 df H 16.158286 21.766890 24.268281 -0.000604 -0.000229 0.000606 df H 13.607364 23.996809 24.134727 0.000151 0.000427 -0.000848 df H 12.959916 28.101324 22.116318 0.000112 0.000315 0.000217 df H 9.787401 28.071805 20.910481 0.000107 -0.000456 0.000113 df H 11.299588 31.019421 21.641574 -0.000547 -0.000410 -0.000188 df H 21.886736 31.876497 22.489573 0.000246 -0.000249 -0.000118 df H 24.236610 29.580133 21.607916 -0.000425 -0.000413 -0.000024 df H 21.105050 28.567120 22.367235 -0.000644 0.000043 0.000222 df H 22.783897 33.225367 5.190350 0.000191 0.000190 0.000273 df H 22.054979 30.052311 4.268613 -0.000400 0.000132 -0.000158 df H 24.976383 30.713678 5.842287 -0.000497 -0.000072 -0.000090 df H 10.377902 27.420019 4.724457 0.000137 -0.000544 0.000044 df H 13.636349 27.357520 3.847664 0.000116 0.000271 -0.000184 df H 11.907324 30.294264 3.739125 -0.000456 -0.000053 0.000196 df H 20.314934 24.137654 1.545204 -0.000086 -0.000122 0.000100 df H 20.934217 26.329096 4.057994 0.000275 0.000362 -0.000364 df H 18.711558 23.838614 4.531703 -0.000226 0.000300 0.000346 df H 30.145571 29.270753 5.462548 0.000145 -0.000152 0.000336 df H 32.729416 29.443224 7.639166 0.000733 -0.000800 -0.000578 df H 29.724652 30.784972 8.480913 0.001365 -0.000391 0.000223 df H 31.249990 30.428974 18.558074 0.000334 -0.000029 -0.000334 df H 33.607025 27.994030 18.904909 0.000190 -0.000508 0.000522 df H 31.153608 28.330048 21.219054 -0.000266 0.000013 -0.000094 df H 21.470091 19.143145 23.663027 0.000346 -0.000180 -0.000365 df H 23.306550 21.270675 25.572618 -0.001135 -0.000268 -0.000119 df H 24.821563 19.293250 23.245623 0.000718 0.000591 0.000526 df H 30.846281 21.799892 21.307458 -0.000674 0.000248 0.000041 df H 32.551810 19.013135 22.238830 0.000371 0.000416 0.000113 df H 29.169866 19.107135 22.496776 0.000040 -0.000305 0.000145 df H 25.336038 8.238968 22.061248 0.000461 0.000071 -0.000196 df H 24.957669 11.583289 22.353936 -0.000491 -0.000114 -0.000030 df H 27.948394 10.138025 23.113664 0.000009 0.000250 0.000107 df H 26.826646 7.562367 5.380885 0.000366 0.000023 -0.000101 df H 29.269444 9.681648 4.344360 0.000047 0.000207 0.000041 df H 26.026495 10.682500 4.349105 0.000006 0.000106 0.000031 df H 30.245748 22.002222 4.879033 -0.000629 0.000190 0.000128 df H 28.681496 19.115853 4.046869 0.000513 -0.000161 -0.000037 df H 32.070551 19.322516 3.876028 0.000371 0.000728 0.000029 df H 23.988342 14.060671 4.281870 0.000118 -0.000855 -0.000773 df H 22.004239 16.546732 3.193544 0.000640 0.000132 0.000934 df H 22.262331 13.689375 1.361969 -0.000644 0.000807 -0.000391 df H 18.225455 3.717009 7.480683 0.000505 0.000232 -0.000891 df H 20.297854 1.534745 9.014409 -0.000758 0.000244 0.000236 df H 20.926840 2.477634 5.823086 0.000252 -0.000680 0.000990 df H 24.489134 4.257407 19.658156 -0.000289 0.000305 0.001362 df H 23.605638 1.753966 17.560568 0.000413 0.000432 0.000122 df H 21.957439 2.143510 20.496661 -0.000053 -0.000542 -0.000583 df H 21.670774 14.855835 24.763968 -0.000333 0.000141 -0.000238 df H 20.288002 11.861044 25.520893 0.000294 -0.000297 0.000187 df H 18.309509 14.600530 25.220288 0.000234 -0.000181 -0.000166 df binding energy -20.6931493Ha -563.08948eV -12985.407kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6058740Ha Electrostatic = -0.3302763Ha Exchange-correlation = 7.3096494Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3725707Ha ===================== Total DFT-D energy = -18978.8755594Ha Total Energy Binding E Time Iter Ef -18978.875559Ha -20.6931493Ha 17.6m 14 Df binding energy extrapolated to T=0K -20.6931493 Ha -563.08948 eV Evaluating last optimization step: Predicted energy change = -0.011965 Ha Actual energy change = -0.001553 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.288624 10.420277 9.349658 2 S 6.893547 10.822682 11.255319 3 Au 8.651399 10.666507 4.514464 4 S 7.298484 11.370112 2.683255 5 Au 9.487144 12.958581 6.940123 6 Au 11.756481 14.125024 8.423968 7 Au 6.995500 13.395115 5.471875 8 Au 7.634303 8.054959 6.925382 9 Au 5.428895 9.428808 8.257657 10 Au 8.572786 5.687208 5.523576 11 Au 12.243267 11.826674 7.036366 12 Au 14.282398 10.772830 8.512079 13 Au 11.760011 14.113656 5.592483 14 Au 14.374810 10.701208 5.657950 15 Au 7.184306 11.039237 6.878685 16 S 3.796427 8.140594 9.438730 17 S 16.278864 10.020733 4.345244 18 Au 12.766669 8.851153 7.075073 19 Au 10.965474 11.042193 9.405953 20 S 11.934032 12.110717 11.316161 21 Au 11.416509 10.897438 4.567753 22 S 12.205799 11.780166 2.452370 23 Au 12.698801 6.377907 8.488026 24 S 11.404836 16.310853 4.681408 25 S 11.336877 16.158586 9.610263 26 Au 10.457513 7.017756 6.997392 27 S 14.480723 5.482550 9.834076 28 Au 12.802431 6.399349 5.682508 29 S 14.782245 5.584890 4.553259 30 S 16.221249 9.829975 9.585556 31 Au 8.483352 5.689412 8.344179 32 S 6.722813 4.472110 9.431380 33 S 7.069499 4.399557 4.179649 34 S 6.824727 15.460488 4.260649 35 Au 10.111936 8.396125 9.436759 36 S 10.338639 6.833801 11.204440 37 Au 10.160134 8.376381 4.549056 38 S 10.300499 6.977408 2.612154 39 Au 6.966431 13.386074 8.289441 40 Au 5.552123 9.327659 5.459730 41 S 4.038773 7.982917 4.141803 42 S 6.713848 15.538103 9.337081 43 Au 5.271087 6.311914 9.462519 44 Au 5.577617 6.209218 4.114014 45 Au 9.023599 15.832723 9.509133 46 Au 9.129756 15.847682 4.368076 47 Au 15.337177 7.669487 9.741035 48 Au 15.449919 7.827370 4.415883 49 Au 10.940341 5.012644 3.734652 50 S 11.758960 3.007629 4.656012 51 Au 11.400823 3.002550 6.955776 52 Au 10.630373 4.707593 10.320466 53 S 10.863676 2.697508 9.192486 54 Au 13.797355 13.055308 3.652086 55 S 15.797397 13.831580 4.635220 56 Au 15.662697 14.019397 6.947655 57 Au 13.848568 12.988753 10.352194 58 S 15.712874 13.861924 9.265647 59 Au 5.215860 11.656827 3.686208 60 S 3.218343 11.948335 4.845736 61 Au 3.383795 12.623067 7.056901 62 Au 5.149934 11.998416 10.244512 63 S 3.520925 13.364673 9.253441 64 Au 9.962179 9.955128 6.950790 65 C 3.974974 8.541731 2.395618 66 C 7.708086 4.230597 2.464136 67 C 3.699474 8.686046 11.190999 68 C 7.165008 4.202620 11.192662 69 C 1.910307 13.090835 10.097421 70 C 1.950440 12.898639 3.938148 71 C 7.446265 10.203303 1.281929 72 C 7.879004 12.076251 12.176769 73 C 6.133149 15.396099 11.074561 74 C 11.761850 15.918189 11.382773 75 C 12.157226 16.522958 3.018979 76 C 6.431332 15.077840 2.507335 77 C 10.840258 12.894198 1.905426 78 C 16.229744 15.479462 3.950965 79 C 16.731945 15.079900 10.164441 80 C 12.237113 10.788338 12.544633 81 C 16.298827 10.439379 11.315832 82 C 13.910706 5.330428 11.573935 83 C 14.524105 5.048180 2.817298 84 C 16.074394 10.548082 2.596111 85 C 11.764556 7.666128 1.734005 86 C 10.684571 1.638478 4.052669 87 C 12.120737 1.656552 10.022735 88 C 10.587043 7.222361 12.969664 89 H 3.605632 7.707294 1.785017 90 H 4.956700 8.860217 2.038312 91 H 3.272486 9.384112 2.345939 92 H 6.992092 3.613086 1.906546 93 H 8.683987 3.728588 2.513315 94 H 7.835554 5.204278 1.979312 95 H 4.659049 8.569396 11.704076 96 H 2.929505 8.076207 11.681893 97 H 3.407168 9.743793 11.197406 98 H 8.115018 3.651447 11.213418 99 H 6.368313 3.600705 11.649201 100 H 7.287211 5.151487 11.724976 101 H 2.106554 12.983229 11.170511 102 H 1.393817 12.204974 9.717325 103 H 1.304352 13.990008 9.923693 104 H 0.977750 12.456012 4.183609 105 H 2.149973 12.793037 2.866617 106 H 1.963954 13.959757 4.213794 107 H 6.793611 9.331047 1.384232 108 H 8.489910 9.865879 1.263209 109 H 7.207134 10.755947 0.365384 110 H 8.467862 12.697211 11.492340 111 H 8.550597 11.518542 12.842221 112 H 7.200707 12.698565 12.771548 113 H 6.858092 14.870580 11.703452 114 H 5.179269 14.854959 11.065350 115 H 5.979485 16.414771 11.452228 116 H 11.581962 16.868316 11.900970 117 H 12.825462 15.653132 11.434417 118 H 11.168312 15.117069 11.836231 119 H 12.056719 17.582107 2.746615 120 H 11.670992 15.902998 2.258853 121 H 13.216933 16.252978 3.091605 122 H 5.491749 14.510049 2.500075 123 H 7.216045 14.476976 2.036096 124 H 6.301084 16.031034 1.978660 125 H 10.750200 12.773096 0.817687 126 H 11.077911 13.932758 2.147398 127 H 9.901730 12.614851 2.398074 128 H 15.952349 15.489415 2.890656 129 H 17.319661 15.580683 4.042472 130 H 15.729608 16.290705 4.487906 131 H 16.536783 16.102319 9.820510 132 H 17.784072 14.813803 10.004047 133 H 16.485779 14.991616 11.228640 134 H 11.361483 10.130116 12.521934 135 H 12.333295 11.255957 13.532447 136 H 13.135006 10.209548 12.301054 137 H 16.323149 11.536006 11.275421 138 H 17.225676 10.061318 11.768282 139 H 15.436028 10.111061 11.904781 140 H 13.407254 4.359874 11.674310 141 H 13.207030 6.129613 11.829194 142 H 14.789653 5.364812 12.231224 143 H 14.196050 4.001832 2.847442 144 H 15.488723 5.123307 2.298937 145 H 13.772628 5.652936 2.301447 146 H 16.005360 11.643074 2.581873 147 H 15.177594 10.115674 2.141511 148 H 16.971005 10.225035 2.051106 149 H 12.694084 7.440586 2.265868 150 H 11.644142 8.756154 1.689951 151 H 11.780718 7.244105 0.720723 152 H 9.644496 1.966956 3.958607 153 H 10.741162 0.812152 4.770220 154 H 11.074007 1.311108 3.081445 155 H 12.959092 2.252923 10.402648 156 H 12.491566 0.928159 9.292653 157 H 11.619376 1.134297 10.846366 158 H 11.467680 7.861369 13.104528 159 H 10.735948 6.276594 13.505075 160 H 9.688975 7.726268 13.346002 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.011538 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.056692 Norm of Displacement of Cartesian Coordinates: 0.194760 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 37 -18978.8755594 -0.0015529 0.007370 0.060199 Step 37 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.155292E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.737003E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.601989E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.504100Ha -20.3216896Ha 1.44E-02 17.7m 1 Ef -18978.497418Ha -20.3150084Ha 1.13E-02 17.7m 2 Ef -18978.505101Ha -20.3226910Ha 2.35E-03 17.7m 3 Ef -18978.504509Ha -20.3220993Ha 1.16E-03 17.8m 4 Ef -18978.504410Ha -20.3219998Ha 7.81E-04 17.8m 5 Ef -18978.504376Ha -20.3219657Ha 5.31E-04 17.8m 6 Ef -18978.504372Ha -20.3219625Ha 8.49E-05 17.8m 7 Ef -18978.504388Ha -20.3219782Ha 3.81E-05 17.8m 8 Ef -18978.504392Ha -20.3219818Ha 1.73E-05 17.9m 9 Ef -18978.504393Ha -20.3219831Ha 1.05E-05 17.9m 10 Ef -18978.504394Ha -20.3219843Ha 5.82E-06 17.9m 11 Ef -18978.504395Ha -20.3219854Ha 2.14E-06 17.9m 12 Ef -18978.504396Ha -20.3219859Ha 9.50E-07 17.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16063Ha -4.371eV Energy of Lowest Unoccupied Molecular Orbital: -0.12038Ha -3.276eV 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 15.660135 19.691254 17.667734 0.005454 0.001704 0.001758 df S 13.025319 20.449939 21.270632 0.000065 0.001004 -0.005788 df Au 16.349123 20.160437 8.529560 0.003116 -0.001453 -0.000479 df S 13.794013 21.492802 5.067703 -0.005537 -0.010963 0.006955 df Au 17.927856 24.487982 13.115525 -0.000802 0.004581 0.000238 df Au 22.215968 26.691094 15.921396 0.005845 0.000649 0.002197 df Au 13.220611 25.313031 10.339441 -0.005298 -0.000776 -0.002279 df Au 14.426354 15.221508 13.087092 -0.004072 -0.002932 -0.000812 df Au 10.258715 17.816790 15.604143 -0.003031 0.001360 -0.000820 df Au 16.198356 10.747322 10.437049 0.001064 -0.002664 0.000165 df Au 23.135967 22.347551 13.299019 -0.005823 -0.003146 -0.000597 df Au 26.987745 20.353707 16.086622 0.000573 0.007852 0.002306 df Au 22.224193 26.670046 10.570441 0.002280 0.001648 0.000165 df Au 27.163575 20.219185 10.692924 0.003085 0.002105 0.001656 df Au 13.575911 20.861231 12.997942 0.006721 -0.002297 0.001319 df S 7.171113 15.384992 17.835508 0.001808 -0.000440 -0.000456 df S 30.761692 18.933448 8.211196 -0.000473 -0.000953 -0.000693 df Au 24.123490 16.724894 13.370682 0.006327 -0.001437 -0.000521 df Au 20.718073 20.868512 17.776076 -0.002818 -0.001630 0.001507 df S 22.545356 22.887866 21.389362 0.008006 -0.004588 -0.006990 df Au 21.574730 20.594003 8.633007 -0.001497 0.004229 0.001039 df S 23.068594 22.262803 4.637010 -0.000197 -0.003236 -0.000398 df Au 23.994973 12.051477 16.041101 0.001144 -0.001088 -0.000331 df S 21.554879 30.823321 8.850960 -0.002392 -0.000653 -0.000273 df S 21.423044 30.534278 18.163607 -0.003257 -0.001803 -0.001359 df Au 19.760539 13.261390 13.222539 -0.004543 0.003234 0.000154 df S 27.359436 10.355510 18.586689 -0.001145 0.001398 -0.001171 df Au 24.192064 12.092899 10.738482 -0.001235 -0.000720 0.003782 df S 27.932726 10.551389 8.605551 -0.000145 0.000219 -0.002807 df S 30.650693 18.569685 18.115123 -0.000302 -0.001863 -0.000642 df Au 16.028882 10.752256 15.767083 0.004469 -0.003071 0.000504 df S 12.700718 8.452330 17.820410 -0.001014 0.001561 -0.000375 df S 13.360570 8.311020 7.895466 0.000721 0.002517 0.000386 df S 12.899816 29.214768 8.048965 0.002963 0.001383 0.000858 df Au 19.106803 15.867030 17.831811 -0.004663 -0.002228 0.000885 df S 19.535325 12.912253 21.170371 0.007781 0.001160 -0.000784 df Au 19.198996 15.831140 8.595875 0.001521 0.001888 -0.002301 df S 19.466750 13.195551 4.929942 0.000575 -0.001921 0.002766 df Au 13.164748 25.295611 15.664441 -0.006361 0.000463 -0.000339 df Au 10.491900 17.625040 10.317826 -0.004137 0.004695 0.001282 df S 7.632756 15.080596 7.829054 0.000934 0.002819 -0.001441 df S 12.687047 29.363365 17.642238 0.002465 -0.000619 -0.000233 df Au 9.957740 11.929226 17.880178 -0.001002 -0.000764 0.000621 df Au 10.541208 11.730357 7.773152 -0.000358 -0.001604 -0.000919 df Au 17.051615 29.919437 17.969623 -0.000214 0.001450 0.000783 df Au 17.255688 29.947407 8.255846 0.000059 0.000689 -0.000280 df Au 28.979162 14.487766 18.409667 0.000521 -0.000948 0.000570 df Au 29.195251 14.788627 8.345498 -0.000705 0.000434 0.001231 df Au 20.668368 9.480324 7.052646 -0.003418 -0.001697 -0.001956 df S 22.206328 5.688100 8.795629 -0.001868 0.003915 0.001731 df Au 21.542060 5.683196 13.144496 0.001132 -0.006430 -0.000722 df Au 20.088217 8.895224 19.497081 -0.006114 -0.002443 0.002455 df S 20.530060 5.093008 17.370934 0.008815 0.009335 -0.001202 df Au 26.077465 24.670667 6.905241 0.002216 0.001443 -0.004559 df S 29.861255 26.131866 8.760672 -0.002967 -0.001285 0.003420 df Au 29.599993 26.487432 13.130608 0.004829 -0.000771 -0.000362 df Au 26.162478 24.542675 19.560233 0.002480 -0.004188 0.002166 df S 29.690465 26.188965 17.511225 -0.008531 0.007681 -0.001559 df Au 9.859121 22.016405 6.972211 -0.003119 -0.003471 -0.002594 df S 6.078011 22.548969 9.160070 0.007735 0.012282 0.001464 df Au 6.399161 23.839927 13.333952 -0.003485 -0.001950 0.001516 df Au 9.732613 22.673977 19.357259 -0.003058 0.001565 0.006463 df S 6.655552 25.256780 17.480917 0.002526 -0.003343 -0.003712 df Au 18.824235 18.813398 13.133837 -0.000003 0.000724 -0.002136 df C 7.503551 16.138202 4.530135 0.000941 -0.000196 -0.000465 df C 14.565726 7.996432 4.652464 -0.000002 -0.000858 0.000049 df C 6.988916 16.416569 21.146544 -0.000179 0.000309 -0.000033 df C 13.538418 7.942449 21.148112 -0.000375 0.000174 -0.000205 df C 3.612978 24.737475 19.077797 0.000241 0.000508 0.000246 df C 3.698109 24.369500 7.447217 -0.001965 -0.006292 -0.000156 df C 14.072264 19.269988 2.434103 0.001237 0.003962 -0.002663 df C 14.887493 22.820976 23.009385 -0.000130 -0.000516 0.000235 df C 11.587760 29.097270 20.925093 -0.000417 -0.000175 -0.000036 df C 22.222689 30.079642 21.513921 0.000392 0.000590 0.000050 df C 22.978703 31.226695 5.710642 0.000146 0.000074 0.000021 df C 12.159910 28.490405 4.735162 -0.000415 0.000336 -0.000160 df C 20.490777 24.369908 3.600834 0.000325 -0.000039 -0.000134 df C 30.681460 29.245233 7.467825 -0.000056 -0.000259 -0.000613 df C 31.597087 28.509197 19.206451 0.003097 -0.004102 0.000668 df C 23.129360 20.375138 23.693831 -0.003588 0.002262 0.002380 df C 30.798792 19.722823 21.384334 -0.000553 -0.000143 -0.000246 df C 26.282536 10.072430 21.875187 -0.000527 -0.000431 -0.000468 df C 27.442945 9.536005 5.325641 0.000471 0.000487 -0.000101 df C 30.374473 19.928047 4.905459 -0.000064 0.000611 -0.000092 df C 22.238863 14.495462 3.278258 -0.000456 0.000179 -0.000859 df C 20.155937 3.109142 7.671510 0.001486 -0.001121 0.000352 df C 22.940822 3.156662 18.926230 -0.003932 -0.003126 -0.000571 df C 20.011989 13.643815 24.505772 -0.002463 0.000944 0.000043 df H 6.803707 14.561472 3.377262 0.000275 -0.000383 -0.000224 df H 9.356212 16.742161 3.849658 -0.000066 0.000020 0.000347 df H 6.174530 17.729010 4.440702 -0.000205 -0.000162 -0.000185 df H 13.212098 6.830891 3.597975 0.000401 -0.000348 0.000161 df H 16.410077 7.047874 4.742286 0.000529 0.000210 0.000302 df H 14.805692 9.837719 3.738659 -0.000210 0.000250 -0.000220 df H 8.802813 16.197488 22.115425 -0.000283 -0.000592 0.000036 df H 5.534945 15.263690 22.075245 -0.000359 0.000115 -0.000195 df H 6.435441 18.415148 21.158204 0.000482 -0.000195 -0.000017 df H 15.331935 6.897937 21.185804 0.000651 0.000377 0.000060 df H 12.031913 6.807612 22.012525 0.000340 -0.000698 -0.000251 df H 13.773355 9.735448 22.153310 -0.000745 -0.000283 0.000179 df H 3.984396 24.541163 21.106219 0.000209 -0.000261 0.000172 df H 2.640880 23.059003 18.364501 -0.000241 0.001107 -0.000110 df H 2.463583 26.432777 18.744794 0.000495 0.001174 0.000625 df H 1.853491 23.544453 7.906327 0.000176 -0.000149 -0.000227 df H 4.075480 24.173562 5.422018 0.000435 0.000601 0.000428 df H 3.736790 26.372565 7.974945 -0.000272 -0.000074 0.000471 df H 12.843770 17.620181 2.644443 -0.000282 0.000793 -0.000939 df H 16.045908 18.637063 2.397001 -0.000221 -0.000286 0.000488 df H 13.612119 20.300400 0.695928 0.000730 0.000202 0.000068 df H 15.996888 23.995718 21.714361 0.000583 -0.000498 0.000043 df H 16.159927 21.768604 24.264831 -0.000612 -0.000227 0.000603 df H 13.605889 23.995355 24.135355 0.000145 0.000429 -0.000844 df H 12.955943 28.102806 22.114412 0.000119 0.000316 0.000215 df H 9.783930 28.076857 20.906988 0.000104 -0.000461 0.000112 df H 11.299348 31.022888 21.638001 -0.000551 -0.000396 -0.000189 df H 21.880702 31.874808 22.493103 0.000243 -0.000240 -0.000115 df H 24.232829 29.580027 21.613907 -0.000420 -0.000408 -0.000023 df H 21.100984 28.565031 22.369436 -0.000638 0.000042 0.000219 df H 22.787704 33.228335 5.196894 0.000188 0.000192 0.000275 df H 22.061821 30.055304 4.272897 -0.000385 0.000147 -0.000154 df H 24.981565 30.717848 5.849238 -0.000485 -0.000075 -0.000092 df H 10.383460 27.418990 4.719741 0.000136 -0.000539 0.000045 df H 13.642890 27.353430 3.846683 0.000119 0.000265 -0.000190 df H 11.916254 30.291403 3.734891 -0.000463 -0.000049 0.000190 df H 20.323162 24.141893 1.545000 -0.000081 -0.000119 0.000098 df H 20.940641 26.331977 4.059374 0.000280 0.000347 -0.000370 df H 18.715718 23.842742 4.529259 -0.000218 0.000304 0.000334 df H 30.160918 29.263143 5.463117 0.000159 -0.000164 0.000324 df H 32.740928 29.435594 7.644169 0.000740 -0.000798 -0.000578 df H 29.735377 30.779116 8.480261 0.001372 -0.000397 0.000228 df H 31.217874 30.436462 18.548607 0.000325 -0.000034 -0.000338 df H 33.588922 28.017227 18.909225 0.000219 -0.000489 0.000515 df H 31.128387 28.346722 21.217057 -0.000269 0.000011 -0.000100 df H 21.474513 19.131470 23.652362 0.000349 -0.000190 -0.000377 df H 23.321747 21.247401 25.564929 -0.001154 -0.000255 -0.000095 df H 24.823328 19.284253 23.217389 0.000728 0.000585 0.000493 df H 30.848092 21.794999 21.306744 -0.000673 0.000245 0.000047 df H 32.549118 19.006080 22.239803 0.000368 0.000413 0.000115 df H 29.167483 19.105578 22.497763 0.000044 -0.000304 0.000148 df H 25.327586 8.240438 22.067477 0.000450 0.000063 -0.000201 df H 24.955816 11.585698 22.356164 -0.000481 -0.000116 -0.000040 df H 27.943898 10.135690 23.116795 0.000004 0.000242 0.000105 df H 26.821655 7.559185 5.383618 0.000361 0.000029 -0.000104 df H 29.265436 9.676489 4.345157 0.000049 0.000212 0.000036 df H 26.023140 10.679479 4.351183 0.000015 0.000105 0.000039 df H 30.246356 21.997396 4.877018 -0.000618 0.000191 0.000126 df H 28.678530 19.112074 4.047691 0.000512 -0.000165 -0.000037 df H 32.067757 19.315004 3.875328 0.000375 0.000728 0.000039 df H 23.992027 14.069425 4.289368 0.000112 -0.000841 -0.000771 df H 22.011940 16.555302 3.192691 0.000632 0.000135 0.000922 df H 22.275073 13.696346 1.364209 -0.000635 0.000791 -0.000387 df H 18.192612 3.739913 7.506596 0.000459 0.000252 -0.000914 df H 20.264044 1.548932 9.028936 -0.000773 0.000258 0.000264 df H 20.876598 2.485127 5.831905 0.000262 -0.000674 0.001004 df H 24.517804 4.303676 19.627950 -0.000293 0.000351 0.001374 df H 23.646379 1.785003 17.544247 0.000399 0.000435 0.000111 df H 22.017638 2.162580 20.492828 0.000006 -0.000547 -0.000554 df H 21.677437 14.850042 24.758849 -0.000332 0.000147 -0.000233 df H 20.293805 11.855682 25.515741 0.000297 -0.000285 0.000178 df H 18.316920 14.596840 25.220726 0.000225 -0.000179 -0.000161 df binding energy -20.6946980Ha -563.13162eV -12986.378kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6481465Ha Electrostatic = -0.2894292Ha Exchange-correlation = 7.3096675Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3727121Ha ===================== Total DFT-D energy = -18978.8771080Ha Total Energy Binding E Time Iter Ef -18978.877108Ha -20.6946980Ha 18.0m 14 Df binding energy extrapolated to T=0K -20.6946980 Ha -563.13162 eV Evaluating last optimization step: Predicted energy change = -0.011538 Ha Actual energy change = -0.001549 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.286987 10.420163 9.349362 2 S 6.892702 10.821642 11.255934 3 Au 8.651583 10.668444 4.513649 4 S 7.299477 11.373501 2.681713 5 Au 9.487013 12.958482 6.940437 6 Au 11.756184 14.124319 8.425240 7 Au 6.996046 13.395079 5.471396 8 Au 7.634098 8.054875 6.925391 9 Au 5.428678 9.428239 8.257357 10 Au 8.571801 5.687238 5.523048 11 Au 12.243027 11.825815 7.037538 12 Au 14.281300 10.770718 8.512674 13 Au 11.760537 14.113181 5.593636 14 Au 14.374345 10.699532 5.658452 15 Au 7.184063 11.039288 6.878215 16 S 3.794789 8.141387 9.438144 17 S 16.278386 10.019149 4.345178 18 Au 12.765601 8.850433 7.075460 19 Au 10.963532 11.043141 9.406695 20 S 11.930489 12.111737 11.318763 21 Au 11.416855 10.897877 4.568391 22 S 12.207374 11.780968 2.453800 23 Au 12.697593 6.377367 8.488585 24 S 11.406351 16.310999 4.683727 25 S 11.336587 16.158044 9.611767 26 Au 10.456827 7.017625 6.997066 27 S 14.477990 5.479900 9.835652 28 Au 12.801889 6.399286 5.682560 29 S 14.781362 5.583555 4.553861 30 S 16.219648 9.826654 9.586110 31 Au 8.482119 5.689849 8.343581 32 S 6.720930 4.472780 9.430155 33 S 7.070109 4.398003 4.178101 34 S 6.826289 15.459789 4.259329 35 Au 10.110885 8.396471 9.436188 36 S 10.337649 6.832870 11.202878 37 Au 10.159671 8.377478 4.548741 38 S 10.301360 6.982785 2.608813 39 Au 6.966485 13.385861 8.289265 40 Au 5.552075 9.326769 5.459958 41 S 4.039081 7.980307 4.142957 42 S 6.713696 15.538423 9.335870 43 Au 5.269409 6.312675 9.461783 44 Au 5.578167 6.207438 4.113375 45 Au 9.023326 15.832684 9.509115 46 Au 9.131317 15.847486 4.368806 47 Au 15.335112 7.666596 9.741976 48 Au 15.449462 7.825804 4.416247 49 Au 10.937230 5.016771 3.732100 50 S 11.751083 3.010013 4.654446 51 Au 11.399567 3.007418 6.955768 52 Au 10.630227 4.707150 10.317411 53 S 10.864040 2.695104 9.192303 54 Au 13.799600 13.055155 3.654096 55 S 15.801896 13.828388 4.635948 56 Au 15.663642 14.016546 6.948418 57 Au 13.844587 12.987424 10.350830 58 S 15.711517 13.858603 9.266541 59 Au 5.217222 11.650580 3.689535 60 S 3.216345 11.932400 4.847300 61 Au 3.386290 12.615546 7.056024 62 Au 5.150277 11.998552 10.243420 63 S 3.521967 13.365312 9.250503 64 Au 9.961356 9.955622 6.950127 65 C 3.970708 8.539969 2.397244 66 C 7.707850 4.231530 2.461978 67 C 3.698375 8.687274 11.190269 68 C 7.164222 4.202963 11.191099 69 C 1.911906 13.090508 10.095535 70 C 1.956955 12.895784 3.940897 71 C 7.446721 10.197238 1.288072 72 C 7.878122 12.076340 12.176042 73 C 6.131978 15.397612 11.073083 74 C 11.759740 15.917461 11.384677 75 C 12.159806 16.524455 3.021942 76 C 6.434747 15.076473 2.505740 77 C 10.843252 12.896000 1.905480 78 C 16.235930 15.475911 3.951803 79 C 16.720458 15.086417 10.163616 80 C 12.239530 10.782059 12.538235 81 C 16.298019 10.436869 11.316102 82 C 13.908119 5.330100 11.575850 83 C 14.522181 5.046237 2.818208 84 C 16.073479 10.545468 2.595857 85 C 11.768299 7.670668 1.734780 86 C 10.666063 1.645287 4.059588 87 C 12.139760 1.670434 10.015330 88 C 10.589889 7.219996 12.967896 89 H 3.600367 7.705599 1.787170 90 H 4.951094 8.859570 2.037151 91 H 3.267421 9.381788 2.349918 92 H 6.991541 3.614752 1.903967 93 H 8.683839 3.729574 2.509510 94 H 7.834835 5.205897 1.978413 95 H 4.658248 8.571341 11.702979 96 H 2.928967 8.077197 11.681717 97 H 3.405488 9.744876 11.196439 98 H 8.113310 3.650231 11.211045 99 H 6.367014 3.602433 11.648527 100 H 7.288546 5.151777 11.723027 101 H 2.108451 12.986624 11.168930 102 H 1.397493 12.202299 9.718075 103 H 1.303672 13.987623 9.919318 104 H 0.980825 12.459188 4.183848 105 H 2.156651 12.792098 2.869208 106 H 1.977424 13.955761 4.220159 107 H 6.796631 9.324198 1.399379 108 H 8.491129 9.862309 1.268438 109 H 7.203223 10.742509 0.368269 110 H 8.465189 12.697987 11.490745 111 H 8.551465 11.519449 12.840396 112 H 7.199926 12.697795 12.771880 113 H 6.855990 14.871364 11.702443 114 H 5.177433 14.857633 11.063501 115 H 5.979357 16.416605 11.450337 116 H 11.578769 16.867422 11.902838 117 H 12.823461 15.653076 11.437587 118 H 11.166160 15.115964 11.837396 119 H 12.058734 17.583677 2.750078 120 H 11.674613 15.904582 2.261120 121 H 13.219675 16.255185 3.095284 122 H 5.494690 14.509504 2.497579 123 H 7.219506 14.474812 2.035577 124 H 6.305810 16.029520 1.976419 125 H 10.754554 12.775340 0.817579 126 H 11.081310 13.934282 2.148128 127 H 9.903932 12.617035 2.396780 128 H 15.960471 15.485388 2.890957 129 H 17.325753 15.576645 4.045120 130 H 15.735284 16.287607 4.487561 131 H 16.519787 16.106282 9.815500 132 H 17.774492 14.826078 10.006331 133 H 16.472433 15.000439 11.227583 134 H 11.363823 10.123938 12.516291 135 H 12.341337 11.243640 13.528378 136 H 13.135939 10.204787 12.286113 137 H 16.324107 11.533417 11.275043 138 H 17.224251 10.057584 11.768797 139 H 15.434767 10.110236 11.905303 140 H 13.402781 4.360652 11.677606 141 H 13.206049 6.130887 11.830373 142 H 14.787274 5.363576 12.232881 143 H 14.193409 4.000148 2.848888 144 H 15.486602 5.120578 2.299358 145 H 13.770853 5.651337 2.302547 146 H 16.005682 11.640521 2.580807 147 H 15.176025 10.113674 2.141946 148 H 16.969526 10.221060 2.050735 149 H 12.696034 7.445219 2.269836 150 H 11.648217 8.760688 1.689500 151 H 11.787461 7.247794 0.721908 152 H 9.627116 1.979077 3.972319 153 H 10.723270 0.819660 4.777907 154 H 11.047420 1.315073 3.086111 155 H 12.974263 2.277407 10.386664 156 H 12.513125 0.944583 9.284016 157 H 11.651232 1.144388 10.844338 158 H 11.471206 7.858304 13.101819 159 H 10.739019 6.273757 13.502349 160 H 9.692897 7.724315 13.346233 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.011620 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2461 primitive internals Geometry optimization: predicted energy change is -0.003479 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.238784 Norm of Displacement of Cartesian Coordinates: 1.138884 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 38 -18978.8771080 -0.0015487 0.009196 0.338993 Step 38 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.154867E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.919635E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.338993E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.502787Ha -20.3203774Ha 1.46E-02 18.1m 1 Ef -18978.503312Ha -20.3209019Ha 1.14E-02 18.2m 2 Ef -18978.511053Ha -20.3286433Ha 2.43E-03 18.2m 3 Ef -18978.510440Ha -20.3280301Ha 1.19E-03 18.2m 4 Ef -18978.510314Ha -20.3279036Ha 7.14E-04 18.2m 5 Ef -18978.510275Ha -20.3278647Ha 3.45E-04 18.2m 6 Ef -18978.510285Ha -20.3278754Ha 9.34E-05 18.3m 7 Ef -18978.510296Ha -20.3278857Ha 4.77E-05 18.3m 8 Ef -18978.510301Ha -20.3278912Ha 2.46E-05 18.3m 9 Ef -18978.510303Ha -20.3278926Ha 1.24E-05 18.3m 10 Ef -18978.510303Ha -20.3278934Ha 6.76E-06 18.3m 11 Ef -18978.510303Ha -20.3278934Ha 3.12E-06 18.4m 12 Ef -18978.510303Ha -20.3278933Ha 1.74E-06 18.4m 13 Ef -18978.510303Ha -20.3278933Ha 9.88E-07 18.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16093Ha -4.379eV Energy of Lowest Unoccupied Molecular Orbital: -0.12041Ha -3.277eV 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 15.651796 19.688511 17.665158 0.005544 0.001540 0.001579 df S 13.027619 20.436563 21.279547 0.000021 0.000669 -0.005814 df Au 16.356682 20.173630 8.522756 0.003193 -0.001816 -0.000666 df S 13.809705 21.521588 5.055890 -0.005640 -0.009669 0.006657 df Au 17.931336 24.486995 13.112302 -0.000849 0.004631 0.000174 df Au 22.217844 26.690602 15.917486 0.005762 0.000732 0.002133 df Au 13.233680 25.309005 10.331167 -0.005217 -0.000730 -0.002376 df Au 14.424916 15.221029 13.085824 -0.004259 -0.002837 -0.000896 df Au 10.259238 17.815578 15.602170 -0.003057 0.001141 -0.000928 df Au 16.191985 10.744966 10.436126 0.000960 -0.002829 0.000117 df Au 23.136992 22.343638 13.297275 -0.005764 -0.003108 -0.001258 df Au 26.987536 20.346195 16.081715 0.000582 0.007896 0.002319 df Au 22.224953 26.661570 10.563815 0.002369 0.001502 -0.000058 df Au 27.159809 20.206658 10.686185 0.003032 0.002193 0.001567 df Au 13.577151 20.861053 12.993001 0.006779 -0.002041 0.001380 df S 7.162389 15.394659 17.833228 0.001796 -0.000342 -0.000506 df S 30.753311 18.909648 8.200673 -0.000353 -0.000813 -0.000724 df Au 24.119149 16.720790 13.370772 0.006337 -0.001272 -0.000510 df Au 20.707956 20.871384 17.780146 -0.002749 -0.002058 0.001844 df S 22.518158 22.884924 21.410328 0.007254 -0.003630 -0.006467 df Au 21.581815 20.591850 8.634238 -0.001442 0.004295 0.001129 df S 23.085437 22.261011 4.644462 -0.000088 -0.003307 -0.000212 df Au 23.991077 12.049802 16.047204 0.001211 -0.001042 -0.000428 df S 21.553388 30.808506 8.829433 -0.001930 -0.000507 -0.000071 df S 21.427976 30.543045 18.148364 -0.003144 -0.001773 -0.001109 df Au 19.756824 13.259017 13.223273 -0.004526 0.003218 0.000366 df S 27.353667 10.351313 18.599698 -0.001278 0.001430 -0.001079 df Au 24.185988 12.089305 10.738779 -0.001221 -0.000776 0.003410 df S 27.917860 10.529538 8.608865 -0.000178 0.000336 -0.002597 df S 30.651902 18.558760 18.103276 -0.000370 -0.002073 -0.000599 df Au 16.023835 10.756613 15.769822 0.004580 -0.003078 0.000938 df S 12.695273 8.463938 17.828083 -0.001060 0.001576 -0.000397 df S 13.370002 8.294472 7.886958 0.000600 0.002649 0.000588 df S 12.892701 29.186468 8.007749 0.002582 0.000885 0.000771 df Au 19.099488 15.866661 17.828202 -0.004881 -0.002400 0.000808 df S 19.523806 12.905277 21.161272 0.008066 0.001079 -0.001031 df Au 19.200376 15.835206 8.595127 0.001804 0.001742 -0.002554 df S 19.477941 13.233804 4.908078 0.000624 -0.001713 0.002762 df Au 13.170741 25.298272 15.657410 -0.005737 0.000587 -0.000755 df Au 10.491996 17.615857 10.320231 -0.003774 0.004247 0.002027 df S 7.635838 15.053707 7.842273 0.000876 0.002092 -0.001600 df S 12.691757 29.375896 17.616072 0.002532 -0.000340 0.000010 df Au 9.951498 11.940428 17.884604 -0.001011 -0.000728 0.000540 df Au 10.547470 11.710054 7.773777 -0.000378 -0.001632 -0.000988 df Au 17.056183 29.930828 17.948079 -0.000252 0.001459 0.000749 df Au 17.251810 29.924471 8.225496 -0.000001 0.000657 -0.000202 df Au 28.978552 14.480465 18.407992 0.000496 -0.001009 0.000710 df Au 29.187251 14.764867 8.343603 -0.000693 0.000463 0.001255 df Au 20.653410 9.515663 7.041032 -0.003631 -0.001896 -0.002010 df S 22.165664 5.717286 8.791599 -0.001386 0.003872 0.001850 df Au 21.523640 5.715497 13.146497 0.001866 -0.006214 -0.000496 df Au 20.071081 8.896242 19.466742 -0.006124 -0.002500 0.002054 df S 20.511898 5.077284 17.368357 0.006902 0.008721 -0.001478 df Au 26.087274 24.659570 6.932813 0.001831 0.001476 -0.004237 df S 29.879056 26.099769 8.791334 -0.002802 -0.001345 0.003264 df Au 29.606486 26.448314 13.162043 0.004992 -0.000644 -0.000359 df Au 26.138844 24.516744 19.563790 0.002808 -0.004823 0.002184 df S 29.692950 26.142865 17.542585 -0.009174 0.007655 -0.001800 df Au 9.881215 22.050566 6.979636 -0.002482 -0.002357 -0.003006 df S 6.069095 22.581342 9.124298 0.008253 0.011293 0.001834 df Au 6.374305 23.781356 13.328520 -0.004572 -0.001589 0.001088 df Au 9.713564 22.633283 19.368351 -0.003640 0.000983 0.007116 df S 6.587723 25.161222 17.493495 0.002686 -0.003167 -0.004008 df Au 18.823630 18.810785 13.131874 0.000077 0.000634 -0.002183 df C 7.469588 16.108414 4.544364 0.000800 -0.000553 -0.000497 df C 14.572035 8.000010 4.640020 0.000172 -0.000816 0.000104 df C 6.983696 16.436926 21.140969 -0.000058 0.000341 -0.000034 df C 13.558322 7.966907 21.151116 0.000131 -0.000086 -0.000321 df C 3.556669 24.503296 19.064919 0.000577 0.000828 0.000097 df C 3.818687 24.622843 7.478376 -0.002357 -0.005722 -0.000302 df C 14.064415 19.226992 2.480802 0.001975 0.003970 -0.002567 df C 14.869720 22.820026 23.024067 -0.000043 -0.000517 0.000465 df C 11.586652 29.137550 20.898505 -0.000080 -0.000096 0.000084 df C 22.221408 30.109095 21.502457 0.000095 0.000333 0.000182 df C 22.985545 31.191272 5.689996 -0.000031 0.000010 -0.000054 df C 12.158593 28.421683 4.701782 -0.000586 -0.000123 -0.000094 df C 20.512704 24.370125 3.600288 0.000063 0.000140 0.000197 df C 30.698037 29.221772 7.520656 0.000244 -0.000416 -0.000416 df C 31.521789 28.533802 19.227155 0.003278 -0.003917 0.000830 df C 23.137744 20.321638 23.650711 -0.002976 0.001880 0.001854 df C 30.821511 19.723199 21.367357 -0.000448 -0.000099 -0.000060 df C 26.308109 10.094668 21.900830 -0.000043 -0.000240 -0.000208 df C 27.408205 9.505717 5.334047 0.000284 0.000447 -0.000031 df C 30.352577 19.889110 4.892273 0.000006 0.000632 -0.000085 df C 22.274130 14.530651 3.296333 -0.000458 0.000267 -0.000754 df C 20.047477 3.180858 7.697305 0.001198 -0.000887 0.000243 df C 23.039767 3.267854 18.895069 -0.003347 -0.002528 -0.000241 df C 20.032600 13.620174 24.496256 -0.002417 0.000521 0.000162 df H 6.762069 14.528914 3.400824 0.000295 -0.000231 -0.000141 df H 9.311613 16.719059 3.839861 0.000027 0.000032 0.000247 df H 6.133803 17.693962 4.469022 -0.000246 -0.000199 -0.000235 df H 13.218479 6.839008 3.580003 0.000380 -0.000362 0.000075 df H 16.417552 7.054178 4.717605 0.000368 0.000303 0.000181 df H 14.807658 9.846169 3.736009 -0.000166 0.000037 -0.000168 df H 8.800246 16.227256 22.107263 -0.000244 -0.000629 0.000042 df H 5.535058 15.283394 22.076839 -0.000291 0.000160 -0.000201 df H 6.423908 18.434377 21.145746 0.000404 -0.000068 -0.000071 df H 15.345328 6.912132 21.177097 0.000532 0.000469 -0.000036 df H 12.053114 6.846303 22.035619 0.000352 -0.000685 -0.000287 df H 13.813438 9.765248 22.142416 -0.000761 -0.000069 0.000208 df H 3.923238 24.296231 21.093109 0.000177 -0.000362 0.000110 df H 2.660832 22.792466 18.326069 -0.000514 0.000995 -0.000139 df H 2.334863 26.149014 18.746930 0.000125 0.000925 0.000821 df H 1.923574 23.883446 7.875998 -0.000062 -0.000276 -0.000108 df H 4.209467 24.510340 5.448975 0.000606 0.000599 0.000611 df H 3.964486 26.590182 8.110954 -0.000424 0.000096 0.000634 df H 12.836248 17.585371 2.756144 -0.000842 0.000307 -0.000866 df H 16.036725 18.590124 2.439293 -0.000192 -0.000361 0.000461 df H 13.584011 20.207333 0.718604 0.000723 0.000415 0.000042 df H 15.956959 24.015723 21.729468 0.000577 -0.000442 0.000004 df H 16.162959 21.778022 24.266882 -0.000630 -0.000167 0.000666 df H 13.578629 23.970954 24.163866 0.000131 0.000430 -0.000727 df H 12.947867 28.143876 22.095842 0.000075 0.000443 0.000106 df H 9.777764 28.126350 20.882571 0.000219 -0.000413 0.000029 df H 11.307265 31.070438 21.597244 -0.000566 -0.000109 -0.000145 df H 21.871608 31.910411 22.468843 0.000170 0.000031 -0.000110 df H 24.233290 29.617184 21.609211 -0.000328 -0.000418 -0.000076 df H 21.103093 28.597074 22.364788 -0.000458 0.000228 0.000064 df H 22.790766 33.187896 5.158307 0.000170 0.000107 0.000203 df H 22.076042 30.006467 4.259061 -0.000365 0.000131 -0.000072 df H 24.989796 30.688306 5.838184 -0.000306 -0.000138 -0.000123 df H 10.381226 27.351717 4.696342 0.000148 -0.000474 0.000051 df H 13.642633 27.272618 3.830932 0.000169 0.000287 -0.000133 df H 11.917844 30.209512 3.676753 -0.000516 -0.000077 0.000082 df H 20.357830 24.148655 1.542383 -0.000035 -0.000128 -0.000019 df H 20.959273 26.330067 4.068027 0.000293 0.000256 -0.000396 df H 18.733204 23.839318 4.516166 0.000005 0.000395 0.000218 df H 30.187536 29.248893 5.512838 0.000055 -0.000203 0.000163 df H 32.755643 29.416105 7.709557 0.000635 -0.000826 -0.000550 df H 29.741086 30.746933 8.537073 0.001199 -0.000331 0.000390 df H 31.102235 30.442173 18.541237 0.000289 -0.000209 -0.000345 df H 33.527530 28.086869 18.953718 0.000342 -0.000471 0.000498 df H 31.038821 28.384933 21.235530 -0.000248 -0.000016 -0.000120 df H 21.478913 19.082427 23.612354 0.000206 -0.000312 -0.000548 df H 23.368831 21.154399 25.536122 -0.001062 -0.000033 0.000105 df H 24.818337 19.236608 23.119410 0.000571 0.000586 0.000538 df H 30.885354 21.794590 21.281198 -0.000678 0.000265 0.000102 df H 32.570475 18.997310 22.216038 0.000166 0.000473 -0.000076 df H 29.191538 19.121323 22.490679 0.000125 -0.000284 0.000084 df H 25.340695 8.271726 22.118536 0.000352 -0.000070 -0.000250 df H 24.999044 11.622109 22.384628 -0.000313 -0.000085 -0.000092 df H 27.983383 10.154609 23.123520 0.000060 0.000205 0.000083 df H 26.778512 7.531787 5.402017 0.000283 -0.000025 -0.000113 df H 29.225933 9.635344 4.343156 0.000033 0.000223 -0.000042 df H 25.988163 10.651097 4.362219 0.000065 0.000037 0.000000 df H 30.233494 21.958641 4.853068 -0.000563 0.000115 0.000131 df H 28.648553 19.075416 4.047097 0.000384 -0.000273 -0.000092 df H 32.037673 19.262734 3.856889 0.000371 0.000705 0.000088 df H 24.010500 14.106733 4.337108 0.000033 -0.000799 -0.000733 df H 22.047046 16.589912 3.202102 0.000554 0.000074 0.000900 df H 22.340562 13.726569 1.385119 -0.000619 0.000726 -0.000346 df H 18.092777 3.847834 7.570550 0.000146 0.000393 -0.000965 df H 20.152748 1.617922 9.052409 -0.000663 0.000374 0.000567 df H 20.724596 2.548730 5.842945 0.000468 -0.000650 0.000774 df H 24.583409 4.490710 19.538688 -0.000104 0.000405 0.001411 df H 23.770299 1.906607 17.515709 0.000322 0.000567 -0.000102 df H 22.196059 2.260821 20.498540 -0.000131 -0.000735 -0.000485 df H 21.707067 14.816300 24.742770 -0.000175 0.000240 -0.000200 df H 20.312174 11.826975 25.495771 0.000248 -0.000005 0.000038 df H 18.347862 14.579476 25.229546 -0.000079 -0.000061 0.000015 df binding energy -20.7013804Ha -563.31346eV -12990.572kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8798260Ha Electrostatic = -0.0631694Ha Exchange-correlation = 7.3091798Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3734871Ha ===================== Total DFT-D energy = -18978.8837905Ha Total Energy Binding E Time Iter Ef -18978.883790Ha -20.7013804Ha 18.5m 15 Df binding energy extrapolated to T=0K -20.7013804 Ha -563.31346 eV Evaluating last optimization step: Predicted energy change = -0.003479 Ha Actual energy change = -0.006682 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.282574 10.418711 9.347999 2 S 6.893919 10.814564 11.260651 3 Au 8.655583 10.675425 4.510048 4 S 7.307781 11.388734 2.675462 5 Au 9.488854 12.957960 6.938732 6 Au 11.757177 14.124058 8.423171 7 Au 7.002962 13.392949 5.467018 8 Au 7.633337 8.054622 6.924720 9 Au 5.428955 9.427598 8.256313 10 Au 8.568430 5.685991 5.522560 11 Au 12.243569 11.823744 7.036615 12 Au 14.281189 10.766743 8.510077 13 Au 11.760939 14.108695 5.590130 14 Au 14.372352 10.692903 5.654886 15 Au 7.184719 11.039194 6.875600 16 S 3.790173 8.146503 9.436938 17 S 16.273951 10.006555 4.339609 18 Au 12.763304 8.848261 7.075508 19 Au 10.958178 11.044661 9.408848 20 S 11.916096 12.110180 11.329857 21 Au 11.420605 10.896738 4.569042 22 S 12.216287 11.780020 2.457743 23 Au 12.695531 6.376481 8.491815 24 S 11.405562 16.303159 4.672335 25 S 11.339197 16.162683 9.603701 26 Au 10.454861 7.016370 6.997455 27 S 14.474937 5.477679 9.842537 28 Au 12.798673 6.397385 5.682717 29 S 14.773495 5.571991 4.555615 30 S 16.220288 9.820873 9.579841 31 Au 8.479448 5.692155 8.345031 32 S 6.718049 4.478923 9.434215 33 S 7.075100 4.389245 4.173598 34 S 6.822524 15.444814 4.237518 35 Au 10.107014 8.396276 9.434278 36 S 10.331553 6.829179 11.198063 37 Au 10.160402 8.379630 4.548345 38 S 10.307283 7.003027 2.597243 39 Au 6.969656 13.387269 8.285545 40 Au 5.552125 9.321910 5.461231 41 S 4.040711 7.966079 4.149952 42 S 6.716189 15.545055 9.322024 43 Au 5.266106 6.318603 9.464125 44 Au 5.581481 6.196694 4.113706 45 Au 9.025744 15.838712 9.497714 46 Au 9.129265 15.835348 4.352745 47 Au 15.334789 7.662732 9.741090 48 Au 15.445228 7.813231 4.415244 49 Au 10.929314 5.035472 3.725954 50 S 11.729564 3.025457 4.652314 51 Au 11.389820 3.024511 6.956827 52 Au 10.621159 4.707689 10.301356 53 S 10.854429 2.686783 9.190939 54 Au 13.804791 13.049282 3.668687 55 S 15.811316 13.811403 4.652174 56 Au 15.667077 13.995845 6.965053 57 Au 13.832081 12.973702 10.352712 58 S 15.712832 13.834208 9.283136 59 Au 5.228914 11.668657 3.693464 60 S 3.211627 11.949532 4.828370 61 Au 3.373137 12.584551 7.053149 62 Au 5.140196 11.977018 10.249290 63 S 3.486073 13.314745 9.257159 64 Au 9.961036 9.954239 6.949088 65 C 3.952736 8.524206 2.404774 66 C 7.711189 4.233423 2.455393 67 C 3.695613 8.698046 11.187319 68 C 7.174755 4.215906 11.192689 69 C 1.882108 12.966586 10.088721 70 C 2.020762 13.029847 3.957386 71 C 7.442568 10.174486 1.312784 72 C 7.868717 12.075837 12.183812 73 C 6.131392 15.418928 11.059013 74 C 11.759063 15.933047 11.378610 75 C 12.163427 16.505710 3.011016 76 C 6.434050 15.040107 2.488076 77 C 10.854856 12.896115 1.905190 78 C 16.244702 15.463496 3.979760 79 C 16.680613 15.099438 10.174572 80 C 12.243967 10.753748 12.515417 81 C 16.310041 10.437068 11.307118 82 C 13.921652 5.341868 11.589420 83 C 14.503797 5.030209 2.822656 84 C 16.061892 10.524864 2.588879 85 C 11.786962 7.689289 1.744344 86 C 10.608668 1.683237 4.073239 87 C 12.192120 1.729274 9.998840 88 C 10.600795 7.207486 12.962861 89 H 3.578333 7.688370 1.799639 90 H 4.927493 8.847345 2.031967 91 H 3.245869 9.363242 2.364905 92 H 6.994918 3.619047 1.894456 93 H 8.687794 3.732910 2.496449 94 H 7.835875 5.210368 1.977011 95 H 4.656890 8.587094 11.698660 96 H 2.929027 8.087624 11.682560 97 H 3.399386 9.755052 11.189847 98 H 8.120398 3.657743 11.206437 99 H 6.378233 3.622908 11.660747 100 H 7.309757 5.167547 11.717262 101 H 2.076088 12.857012 11.161993 102 H 1.408052 12.061254 9.697738 103 H 1.235556 13.837462 9.920448 104 H 1.017911 12.638576 4.167798 105 H 2.227554 12.970313 2.883474 106 H 2.097916 14.070918 4.292132 107 H 6.792650 9.305778 1.458489 108 H 8.486269 9.837470 1.290818 109 H 7.188349 10.693260 0.380269 110 H 8.444059 12.708573 11.498739 111 H 8.553070 11.524433 12.841481 112 H 7.185501 12.684883 12.786967 113 H 6.851716 14.893098 11.692616 114 H 5.174170 14.883824 11.050581 115 H 5.983547 16.441768 11.428769 116 H 11.573956 16.886262 11.890000 117 H 12.823705 15.672739 11.435102 118 H 11.167276 15.132920 11.834936 119 H 12.060354 17.562278 2.729658 120 H 11.682138 15.878738 2.253798 121 H 13.224031 16.239552 3.089434 122 H 5.493508 14.473905 2.485197 123 H 7.219371 14.432048 2.027242 124 H 6.306652 15.986185 1.945654 125 H 10.772900 12.778918 0.816194 126 H 11.091170 13.933272 2.152707 127 H 9.913185 12.615224 2.389852 128 H 15.974556 15.477848 2.917268 129 H 17.333540 15.566333 4.079722 130 H 15.738305 16.270576 4.517625 131 H 16.458594 16.109304 9.811600 132 H 17.742005 14.862931 10.029876 133 H 16.425037 15.020660 11.237359 134 H 11.366152 10.097986 12.495120 135 H 12.366253 11.194426 13.513134 136 H 13.133299 10.179574 12.234265 137 H 16.343825 11.533200 11.261525 138 H 17.235553 10.052944 11.756221 139 H 15.447496 10.118568 11.901555 140 H 13.409718 4.377209 11.704625 141 H 13.228925 6.150155 11.845435 142 H 14.808169 5.373588 12.236440 143 H 14.170578 3.985650 2.858624 144 H 15.465698 5.098805 2.298299 145 H 13.752344 5.636318 2.308387 146 H 15.998876 11.620012 2.568133 147 H 15.160161 10.094276 2.141632 148 H 16.953606 10.193400 2.040978 149 H 12.705809 7.464962 2.295098 150 H 11.666794 8.779003 1.694479 151 H 11.822116 7.263788 0.732974 152 H 9.574285 2.036186 4.006162 153 H 10.664375 0.856167 4.790329 154 H 10.966984 1.348730 3.091953 155 H 13.008980 2.376381 10.339428 156 H 12.578700 1.008933 9.268914 157 H 11.745649 1.196375 10.847360 158 H 11.486885 7.840448 13.093310 159 H 10.748740 6.258566 13.491781 160 H 9.709271 7.715127 13.350901 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.011370 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.476896 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 39 -18978.8837905 -0.0066824 0.008573 0.666782 Step 39 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.668243E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.857330E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.666782E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.483527Ha -20.3011174Ha 1.51E-02 18.6m 1 Ef -18978.515456Ha -20.3330459Ha 1.18E-02 18.6m 2 Ef -18978.523228Ha -20.3408184Ha 2.64E-03 18.6m 3 Ef -18978.522614Ha -20.3402037Ha 1.31E-03 18.6m 4 Ef -18978.522438Ha -20.3400282Ha 6.74E-04 18.6m 5 Ef -18978.522399Ha -20.3399885Ha 2.73E-04 18.7m 6 Ef -18978.522404Ha -20.3399942Ha 1.16E-04 18.7m 7 Ef -18978.522406Ha -20.3399961Ha 6.26E-05 18.7m 8 Ef -18978.522408Ha -20.3399980Ha 3.22E-05 18.7m 9 Ef -18978.522408Ha -20.3399980Ha 1.40E-05 18.7m 10 Ef -18978.522409Ha -20.3399985Ha 7.86E-06 18.8m 11 Ef -18978.522409Ha -20.3399985Ha 3.92E-06 18.8m 12 Ef -18978.522409Ha -20.3399986Ha 2.20E-06 18.8m 13 Ef -18978.522409Ha -20.3399986Ha 1.16E-06 18.8m 14 Ef -18978.522409Ha -20.3399986Ha 7.16E-07 18.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16170Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.12052Ha -3.280eV 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 15.631538 19.687454 17.658968 0.005610 0.001508 0.001510 df S 13.039641 20.411760 21.300890 0.000037 -0.000140 -0.005936 df Au 16.368901 20.199854 8.507756 0.003108 -0.002799 -0.001230 df S 13.846358 21.575467 5.023409 -0.005684 -0.006468 0.005960 df Au 17.934456 24.484382 13.104435 -0.000969 0.004743 -0.000014 df Au 22.216302 26.687321 15.908894 0.005603 0.000804 0.001972 df Au 13.261876 25.302227 10.313596 -0.004896 -0.000813 -0.002191 df Au 14.418165 15.222837 13.082501 -0.004562 -0.002624 -0.001067 df Au 10.257014 17.814263 15.597902 -0.003098 0.000691 -0.001304 df Au 16.171631 10.744854 10.430318 0.000938 -0.003234 -0.000108 df Au 23.134519 22.333510 13.293975 -0.005707 -0.003105 -0.002502 df Au 26.980390 20.326577 16.071041 0.000519 0.007973 0.002364 df Au 22.221088 26.643523 10.551593 0.002404 0.001177 -0.000249 df Au 27.147548 20.175355 10.672360 0.002890 0.002437 0.001275 df Au 13.576977 20.862510 12.981409 0.006810 -0.001353 0.001506 df S 7.134496 15.421555 17.828340 0.001847 -0.000138 -0.000524 df S 30.731369 18.855205 8.178424 -0.000103 -0.000567 -0.000718 df Au 24.103597 16.711280 13.371957 0.006380 -0.000855 -0.000469 df Au 20.682565 20.883794 17.788326 -0.002467 -0.003005 0.002328 df S 22.453485 22.885616 21.458840 0.005741 -0.001138 -0.005127 df Au 21.594281 20.585034 8.637517 -0.001253 0.004455 0.001403 df S 23.125191 22.252044 4.662578 0.000035 -0.003351 0.000165 df Au 23.974726 12.047060 16.064259 0.001335 -0.000965 -0.000281 df S 21.545131 30.780752 8.792659 -0.000770 -0.000150 0.000334 df S 21.431563 30.558515 18.117665 -0.002922 -0.001528 -0.000646 df Au 19.743396 13.255172 13.224382 -0.004447 0.003362 0.000561 df S 27.328520 10.339953 18.636019 -0.001368 0.001487 -0.001169 df Au 24.167664 12.081691 10.741114 -0.001130 -0.000702 0.002694 df S 27.880294 10.480150 8.619893 -0.000282 0.000553 -0.002259 df S 30.646367 18.530204 18.078007 -0.000582 -0.002525 -0.000521 df Au 16.004510 10.769350 15.773699 0.004673 -0.002894 0.001693 df S 12.672251 8.494037 17.841669 -0.001076 0.001584 -0.000601 df S 13.381342 8.267170 7.861394 0.000370 0.002728 0.000992 df S 12.871233 29.132328 7.928104 0.001594 -0.000121 0.000538 df Au 19.083548 15.870505 17.820201 -0.005426 -0.002749 0.000584 df S 19.505004 12.888723 21.136402 0.009044 0.001128 -0.001443 df Au 19.198700 15.841450 8.598638 0.002407 0.001320 -0.002817 df S 19.501197 13.323771 4.861747 0.000539 -0.001411 0.002940 df Au 13.177502 25.302571 15.641574 -0.005023 0.000753 -0.001057 df Au 10.490758 17.598770 10.324827 -0.003328 0.003775 0.002972 df S 7.638299 15.009001 7.867079 0.000915 0.001009 -0.001970 df S 12.693512 29.397099 17.560121 0.002696 0.000163 0.000325 df Au 9.928102 11.970135 17.893395 -0.000970 -0.000660 0.000540 df Au 10.553859 11.677575 7.770286 -0.000413 -0.001673 -0.000994 df Au 17.058306 29.948724 17.906962 -0.000235 0.001469 0.000424 df Au 17.237915 29.880939 8.167284 -0.000242 0.000509 -0.000235 df Au 28.967829 14.461332 18.406572 0.000530 -0.001079 0.000907 df Au 29.166128 14.710650 8.341913 -0.000694 0.000453 0.001268 df Au 20.596354 9.592279 7.016684 -0.004563 -0.002057 -0.002058 df S 22.033377 5.769382 8.774478 -0.000552 0.003923 0.001795 df Au 21.486025 5.782431 13.150616 0.003898 -0.005485 0.000395 df Au 20.057318 8.897374 19.397037 -0.005457 -0.002417 0.001214 df S 20.520619 5.034643 17.372892 0.002326 0.006441 -0.001438 df Au 26.114807 24.626184 6.996841 0.001280 0.001136 -0.003466 df S 29.924468 26.019548 8.863897 -0.002279 -0.001585 0.002816 df Au 29.623462 26.357269 13.237156 0.005236 -0.000183 -0.000264 df Au 26.078982 24.459728 19.559512 0.003089 -0.006284 0.001851 df S 29.702678 26.037379 17.618653 -0.009749 0.007077 -0.002025 df Au 9.934805 22.071388 7.007577 -0.001515 -0.000591 -0.003157 df S 6.048197 22.565651 9.047383 0.008345 0.007364 0.003038 df Au 6.357186 23.598082 13.302145 -0.005693 -0.001114 0.000204 df Au 9.706743 22.571973 19.376942 -0.004215 0.000592 0.008108 df S 6.493987 24.975695 17.479338 0.003025 -0.001962 -0.004278 df Au 18.818063 18.805638 13.127717 0.000238 0.000366 -0.002340 df C 7.392157 16.078597 4.579991 0.000691 -0.001015 -0.000360 df C 14.578766 8.029574 4.606195 0.000498 -0.000802 0.000260 df C 6.951115 16.474211 21.132217 0.000075 0.000209 -0.000001 df C 13.568907 8.020497 21.159630 0.000284 -0.000510 -0.000450 df C 3.510906 24.046427 19.014453 -0.000036 0.002022 -0.000236 df C 4.144819 25.063035 7.577427 -0.002939 -0.003840 0.000441 df C 14.049810 19.104478 2.608042 0.002404 0.002887 -0.002076 df C 14.853975 22.822225 23.038765 0.000179 -0.000457 0.000611 df C 11.554622 29.179555 20.831429 0.000175 -0.000214 0.000163 df C 22.216842 30.155597 21.476716 -0.000352 -0.000062 0.000281 df C 22.993905 31.145202 5.658018 -0.000341 -0.000201 -0.000170 df C 12.154364 28.317478 4.630748 -0.000545 -0.000707 0.000042 df C 20.564247 24.360823 3.591517 -0.000454 0.000411 0.000696 df C 30.747897 29.157680 7.639832 0.000504 -0.000617 -0.000010 df C 31.319399 28.599309 19.273579 0.003190 -0.003204 0.000679 df C 23.157483 20.213622 23.548244 -0.002037 0.000924 0.000654 df C 30.863265 19.723776 21.328580 -0.000364 0.000043 0.000053 df C 26.315219 10.154125 21.953393 0.000585 -0.000290 -0.000139 df C 27.338776 9.441262 5.354043 0.000010 0.000352 0.000077 df C 30.295213 19.808882 4.867371 0.000037 0.000663 0.000032 df C 22.357395 14.600295 3.343386 -0.000231 0.000597 -0.000744 df C 19.751915 3.336772 7.774341 0.000420 -0.000137 0.000225 df C 23.317967 3.550998 18.790745 -0.001682 -0.000532 -0.000087 df C 20.098272 13.561540 24.467517 -0.002728 -0.000104 0.000379 df H 6.666445 14.500480 3.446919 0.000326 -0.000044 -0.000047 df H 9.209699 16.707223 3.826983 0.000066 0.000163 0.000064 df H 6.044182 17.654318 4.548159 -0.000226 -0.000162 -0.000189 df H 13.225598 6.883170 3.529421 0.000356 -0.000346 -0.000014 df H 16.426764 7.089105 4.655630 0.000142 0.000425 -0.000030 df H 14.805211 9.890591 3.731768 -0.000052 -0.000204 -0.000111 df H 8.769964 16.283320 22.098732 -0.000168 -0.000644 0.000059 df H 5.511487 15.314183 22.073767 -0.000242 0.000175 -0.000204 df H 6.376199 18.468367 21.128823 0.000262 0.000171 -0.000153 df H 15.338379 6.938396 21.172490 0.000333 0.000601 -0.000155 df H 12.059108 6.934898 22.078408 0.000438 -0.000617 -0.000168 df H 13.866968 9.827520 22.123169 -0.000505 0.000221 0.000152 df H 3.872783 23.851581 21.044773 0.000252 -0.000555 0.000039 df H 2.786038 22.263884 18.251657 -0.000747 0.000380 -0.000252 df H 2.145267 25.571660 18.697588 0.000594 -0.000167 0.001119 df H 2.155031 24.550229 7.850958 0.000092 -0.000188 -0.000617 df H 4.583262 25.121242 5.553834 0.000478 0.000865 0.000413 df H 4.527228 26.911088 8.429833 -0.000540 -0.000039 0.000631 df H 12.841238 17.486111 3.053606 -0.001044 0.000646 -0.000641 df H 16.022629 18.470854 2.552515 -0.000153 -0.000454 0.000486 df H 13.506515 19.943815 0.790972 0.000781 0.000320 -0.000310 df H 15.892284 24.050768 21.735068 0.000539 -0.000458 -0.000029 df H 16.192813 21.804155 24.252676 -0.000695 -0.000078 0.000647 df H 13.552011 23.932880 24.207048 -0.000062 0.000500 -0.000513 df H 12.891865 28.171351 22.043042 0.000118 0.000529 0.000002 df H 9.733837 28.189841 20.796964 0.000153 -0.000456 -0.000088 df H 11.291378 31.118497 21.521876 -0.000563 0.000227 -0.000223 df H 21.849490 31.963925 22.425086 0.000118 0.000340 -0.000124 df H 24.233048 29.683058 21.594226 -0.000161 -0.000405 -0.000120 df H 21.108638 28.643787 22.349371 -0.000208 0.000494 -0.000123 df H 22.786143 33.134769 5.103757 0.000114 0.000110 0.000038 df H 22.104220 29.941175 4.231608 -0.000262 0.000235 -0.000004 df H 25.001747 30.659276 5.824113 -0.000089 -0.000231 -0.000158 df H 10.373986 27.252204 4.631915 0.000146 -0.000427 0.000096 df H 13.639648 27.151466 3.785430 0.000175 0.000291 -0.000106 df H 11.923190 30.089089 3.574309 -0.000621 0.000017 -0.000140 df H 20.442077 24.150787 1.529677 0.000091 -0.000104 -0.000210 df H 20.998955 26.317490 4.077989 0.000310 -0.000028 -0.000477 df H 18.773642 23.819891 4.476273 0.000304 0.000523 0.000017 df H 30.266080 29.203800 5.624501 -0.000086 -0.000239 -0.000003 df H 32.801235 29.356543 7.862013 0.000513 -0.000895 -0.000530 df H 29.768451 30.667807 8.658435 0.001031 -0.000251 0.000571 df H 30.803534 30.455841 18.518423 0.000799 -0.000425 0.000059 df H 33.354393 28.269154 19.062923 0.000178 -0.000614 0.000334 df H 30.794427 28.480743 21.273830 -0.000299 -0.000100 -0.000095 df H 21.491411 18.982993 23.526429 0.000044 -0.000428 -0.000817 df H 23.483530 20.954504 25.458750 -0.000768 0.000182 0.000362 df H 24.802689 19.147452 22.887838 0.000231 0.000755 0.000915 df H 30.962820 21.792342 21.217127 -0.000650 0.000265 0.000160 df H 32.607319 18.977378 22.167065 -0.000109 0.000609 -0.000303 df H 29.234580 19.161646 22.473809 0.000249 -0.000224 0.000068 df H 25.316949 8.355176 22.226162 0.000191 -0.000124 -0.000048 df H 25.041107 11.715069 22.422802 -0.000261 0.000081 -0.000075 df H 28.006718 10.209766 23.152939 0.000057 0.000176 0.000015 df H 26.689893 7.474372 5.440177 0.000213 -0.000057 -0.000123 df H 29.150272 9.547357 4.348835 0.000049 0.000224 -0.000145 df H 25.922384 10.593299 4.384538 0.000118 -0.000024 -0.000053 df H 30.198179 21.878947 4.808567 -0.000456 0.000034 0.000069 df H 28.570733 19.005744 4.051734 0.000208 -0.000395 -0.000231 df H 31.958151 19.153480 3.814706 0.000313 0.000694 0.000178 df H 24.051469 14.174485 4.452333 -0.000007 -0.000868 -0.000541 df H 22.140484 16.659321 3.227487 0.000405 -0.000046 0.000791 df H 22.491179 13.783851 1.440762 -0.000721 0.000635 -0.000264 df H 17.824049 4.088768 7.753160 0.000107 0.000192 -0.001099 df H 19.856714 1.764057 9.118841 -0.000631 0.000546 0.000876 df H 20.306070 2.687710 5.883684 0.000614 -0.000827 0.000335 df H 24.762460 4.949625 19.279331 -0.000234 -0.000110 0.001300 df H 24.100795 2.215668 17.414487 0.000475 0.000808 -0.000461 df H 22.685039 2.533324 20.483065 -0.000530 -0.000704 -0.000336 df H 21.791363 14.736728 24.694426 0.000016 0.000400 -0.000091 df H 20.378428 11.755375 25.440279 0.000250 0.000366 -0.000171 df H 18.439863 14.531071 25.248153 -0.000297 0.000068 0.000256 df binding energy -20.7152307Ha -563.69035eV -12999.263kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.4939954Ha Electrostatic = 0.5365933Ha Exchange-correlation = 7.3114812Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3752320Ha ===================== Total DFT-D energy = -18978.8976407Ha Total Energy Binding E Time Iter Ef -18978.897641Ha -20.7152307Ha 18.9m 16 Df binding energy extrapolated to T=0K -20.7152307 Ha -563.69035 eV Evaluating last optimization step: Predicted energy change = -0.011370 Ha Actual energy change = -0.013850 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.271854 10.418152 9.344724 2 S 6.900281 10.801438 11.271946 3 Au 8.662050 10.689302 4.502111 4 S 7.327177 11.417245 2.658273 5 Au 9.490505 12.956577 6.934568 6 Au 11.756361 14.122322 8.418624 7 Au 7.017882 13.389362 5.457720 8 Au 7.629764 8.055579 6.922961 9 Au 5.427778 9.426902 8.254054 10 Au 8.557658 5.685932 5.519486 11 Au 12.242260 11.818385 7.034869 12 Au 14.277408 10.756361 8.504429 13 Au 11.758893 14.099145 5.583662 14 Au 14.365864 10.676338 5.647569 15 Au 7.184627 11.039965 6.869466 16 S 3.775413 8.160735 9.434351 17 S 16.262340 9.977745 4.327836 18 Au 12.755074 8.843228 7.076135 19 Au 10.944742 11.051228 9.413177 20 S 11.881872 12.110546 11.355529 21 Au 11.427202 10.893131 4.570777 22 S 12.237324 11.775275 2.467330 23 Au 12.686879 6.375030 8.500840 24 S 11.401192 16.288472 4.652875 25 S 11.341095 16.170870 9.587455 26 Au 10.447755 7.014335 6.998041 27 S 14.461630 5.471667 9.861757 28 Au 12.788977 6.393355 5.683953 29 S 14.753616 5.545857 4.561451 30 S 16.217359 9.805762 9.566469 31 Au 8.469222 5.698895 8.347082 32 S 6.705866 4.494851 9.441405 33 S 7.081101 4.374798 4.160071 34 S 6.811163 15.416164 4.195372 35 Au 10.098579 8.398310 9.430044 36 S 10.321604 6.820418 11.184902 37 Au 10.159515 8.382934 4.550203 38 S 10.319589 7.050636 2.572726 39 Au 6.973234 13.389544 8.277165 40 Au 5.551470 9.312868 5.463663 41 S 4.042014 7.942421 4.163079 42 S 6.717117 15.556275 9.292416 43 Au 5.253726 6.334323 9.468777 44 Au 5.584862 6.179506 4.111858 45 Au 9.026867 15.848182 9.475956 46 Au 9.121912 15.812312 4.321940 47 Au 15.329115 7.652607 9.740339 48 Au 15.434050 7.784541 4.414350 49 Au 10.899121 5.076016 3.713069 50 S 11.659561 3.053026 4.643254 51 Au 11.369915 3.059931 6.959006 52 Au 10.613876 4.708287 10.264470 53 S 10.859044 2.664218 9.193338 54 Au 13.819360 13.031616 3.702569 55 S 15.835347 13.768952 4.690572 56 Au 15.676061 13.947666 7.004801 57 Au 13.800403 12.943530 10.350448 58 S 15.717980 13.778388 9.323390 59 Au 5.257272 11.679675 3.708250 60 S 3.200568 11.941228 4.787669 61 Au 3.364078 12.487567 7.039192 62 Au 5.136587 11.944574 10.253836 63 S 3.436470 13.216569 9.249668 64 Au 9.958090 9.951515 6.946889 65 C 3.911761 8.508427 2.423627 66 C 7.714751 4.249067 2.437493 67 C 3.678372 8.717777 11.182688 68 C 7.180356 4.244264 11.197194 69 C 1.857892 12.724821 10.062015 70 C 2.193344 13.262787 4.009802 71 C 7.434839 10.109654 1.380117 72 C 7.860385 12.077002 12.191589 73 C 6.114443 15.441156 11.023518 74 C 11.756646 15.957655 11.364989 75 C 12.167850 16.481331 2.994094 76 C 6.431812 14.984964 2.450486 77 C 10.882131 12.891192 1.900549 78 C 16.271086 15.429580 4.042825 79 C 16.573512 15.134102 10.199139 80 C 12.254412 10.696588 12.461194 81 C 16.332136 10.437373 11.286599 82 C 13.925414 5.373332 11.617235 83 C 14.467057 4.996101 2.833237 84 C 16.031536 10.482409 2.575702 85 C 11.831024 7.726143 1.769244 86 C 10.452263 1.765744 4.114004 87 C 12.339337 1.879107 9.943634 88 C 10.635548 7.176458 12.947652 89 H 3.527731 7.673324 1.824031 90 H 4.873563 8.841082 2.025152 91 H 3.198443 9.342263 2.406782 92 H 6.998685 3.642417 1.867689 93 H 8.692669 3.751393 2.463653 94 H 7.834580 5.233876 1.974766 95 H 4.640865 8.616762 11.694146 96 H 2.916553 8.103916 11.680935 97 H 3.374139 9.773039 11.180891 98 H 8.116720 3.671641 11.203999 99 H 6.381405 3.669790 11.683391 100 H 7.338083 5.200499 11.707077 101 H 2.049388 12.621713 11.136414 102 H 1.474308 11.781540 9.658361 103 H 1.135226 13.531940 9.894338 104 H 1.140393 12.991422 4.154548 105 H 2.425358 13.293589 2.938963 106 H 2.395706 14.240734 4.460876 107 H 6.795290 9.253251 1.615899 108 H 8.478810 9.774355 1.350733 109 H 7.147340 10.553812 0.418564 110 H 8.409835 12.727118 11.501703 111 H 8.568868 11.538262 12.833963 112 H 7.171415 12.664735 12.809818 113 H 6.822081 14.907637 11.664675 114 H 5.150925 14.917421 11.005280 115 H 5.975140 16.467199 11.388886 116 H 11.562252 16.914580 11.866845 117 H 12.823577 15.707598 11.427172 118 H 11.170210 15.157639 11.826778 119 H 12.057907 17.534165 2.700792 120 H 11.697049 15.844188 2.239270 121 H 13.230355 16.224190 3.081988 122 H 5.489677 14.421245 2.451104 123 H 7.217791 14.367937 2.003163 124 H 6.309480 15.922460 1.891443 125 H 10.817481 12.780046 0.809470 126 H 11.112168 13.926616 2.157979 127 H 9.934584 12.604943 2.368742 128 H 16.016120 15.453985 2.976358 129 H 17.357666 15.534814 4.160398 130 H 15.752786 16.228705 4.581847 131 H 16.300528 16.116537 9.799527 132 H 17.650385 14.959392 10.087664 133 H 16.295709 15.071360 11.257626 134 H 11.372765 10.045367 12.449650 135 H 12.426949 11.088646 13.472191 136 H 13.125018 10.132395 12.111723 137 H 16.384819 11.532011 11.227620 138 H 17.255050 10.042396 11.730306 139 H 15.470274 10.139906 11.892627 140 H 13.397152 4.421369 11.761578 141 H 13.251183 6.199347 11.865636 142 H 14.820517 5.402775 12.252008 143 H 14.123683 3.955267 2.878817 144 H 15.425659 5.052244 2.301304 145 H 13.717535 5.605732 2.320198 146 H 15.980188 11.577840 2.544584 147 H 15.118981 10.057407 2.144085 148 H 16.911525 10.135585 2.018656 149 H 12.727489 7.500815 2.356073 150 H 11.716240 8.815733 1.707913 151 H 11.901819 7.294100 0.762418 152 H 9.432081 2.163683 4.102795 153 H 10.507721 0.933499 4.825483 154 H 10.745510 1.422275 3.113512 155 H 13.103730 2.619229 10.202183 156 H 12.753592 1.172481 9.215349 157 H 12.004406 1.340577 10.839171 158 H 11.531493 7.798341 13.067727 159 H 10.783800 6.220676 13.462416 160 H 9.757955 7.689512 13.360747 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.008990 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.113384 Norm of Displacement of Cartesian Coordinates: 0.478149 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 40 -18978.8976407 -0.0138503 0.006704 0.114425 Step 40 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.138503E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.670420E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.114425E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.522961Ha -20.3405511Ha 1.45E-02 19.0m 1 Ef -18978.517503Ha -20.3350928Ha 1.14E-02 19.1m 2 Ef -18978.525291Ha -20.3428814Ha 2.39E-03 19.1m 3 Ef -18978.524687Ha -20.3422771Ha 1.18E-03 19.1m 4 Ef -18978.524581Ha -20.3421713Ha 7.80E-04 19.1m 5 Ef -18978.524544Ha -20.3421342Ha 4.96E-04 19.1m 6 Ef -18978.524545Ha -20.3421351Ha 8.68E-05 19.1m 7 Ef -18978.524560Ha -20.3421496Ha 4.04E-05 19.2m 8 Ef -18978.524564Ha -20.3421541Ha 1.97E-05 19.2m 9 Ef -18978.524566Ha -20.3421556Ha 1.10E-05 19.2m 10 Ef -18978.524566Ha -20.3421564Ha 6.21E-06 19.2m 11 Ef -18978.524567Ha -20.3421569Ha 2.50E-06 19.2m 12 Ef -18978.524567Ha -20.3421571Ha 1.28E-06 19.3m 13 Ef -18978.524567Ha -20.3421573Ha 7.84E-07 19.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16187Ha -4.405eV Energy of Lowest Unoccupied Molecular Orbital: -0.12055Ha -3.280eV 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 15.627338 19.687608 17.657742 0.005601 0.001550 0.001540 df S 13.043003 20.407192 21.305308 0.000032 -0.000290 -0.005972 df Au 16.370649 20.204209 8.504933 0.003048 -0.002995 -0.001346 df S 13.854349 21.583933 5.015703 -0.005592 -0.005839 0.005698 df Au 17.934408 24.483484 13.103029 -0.000993 0.004768 -0.000061 df Au 22.215240 26.685878 15.907467 0.005569 0.000803 0.001925 df Au 13.267197 25.301241 10.310718 -0.004802 -0.000850 -0.002085 df Au 14.416325 15.223348 13.081809 -0.004604 -0.002590 -0.001097 df Au 10.256190 17.813912 15.597438 -0.003104 0.000609 -0.001383 df Au 16.166484 10.745509 10.428420 0.000947 -0.003309 -0.000146 df Au 23.133379 22.330958 13.293566 -0.005708 -0.003117 -0.002704 df Au 26.978200 20.321856 16.068851 0.000496 0.007946 0.002344 df Au 22.219356 26.639842 10.549782 0.002390 0.001117 -0.000250 df Au 27.144629 20.168346 10.669860 0.002856 0.002493 0.001211 df Au 13.576510 20.862831 12.979250 0.006801 -0.001210 0.001538 df S 7.127954 15.427334 17.827901 0.001861 -0.000090 -0.000511 df S 30.726601 18.843878 8.174230 -0.000061 -0.000530 -0.000709 df Au 24.099704 16.709003 13.372238 0.006391 -0.000763 -0.000461 df Au 20.677299 20.886698 17.789810 -0.002391 -0.003183 0.002378 df S 22.440307 22.886140 21.468769 0.005393 -0.000614 -0.004817 df Au 21.596295 20.583329 8.638269 -0.001204 0.004476 0.001481 df S 23.133694 22.249673 4.666375 0.000027 -0.003362 0.000216 df Au 23.970546 12.046177 16.067717 0.001351 -0.000969 -0.000214 df S 21.542500 30.775795 8.787368 -0.000561 -0.000086 0.000381 df S 21.431338 30.560522 18.112246 -0.002870 -0.001464 -0.000581 df Au 19.740031 13.254309 13.224363 -0.004421 0.003423 0.000553 df S 27.322301 10.337088 18.643629 -0.001391 0.001462 -0.001212 df Au 24.163396 12.079873 10.741710 -0.001108 -0.000660 0.002574 df S 27.872345 10.469919 8.622496 -0.000314 0.000585 -0.002212 df S 30.644621 18.523502 18.072377 -0.000643 -0.002607 -0.000504 df Au 15.999706 10.771932 15.773928 0.004654 -0.002811 0.001785 df S 12.666500 8.500355 17.844014 -0.001105 0.001571 -0.000650 df S 13.381652 8.263319 7.855077 0.000338 0.002704 0.001059 df S 12.866133 29.123860 7.915702 0.001414 -0.000286 0.000470 df Au 19.080483 15.871590 17.818676 -0.005543 -0.002798 0.000537 df S 19.502184 12.885251 21.131187 0.009320 0.001190 -0.001483 df Au 19.198037 15.842047 8.600169 0.002520 0.001240 -0.002817 df S 19.506264 13.342119 4.852880 0.000479 -0.001335 0.002992 df Au 13.178002 25.302984 15.638791 -0.004945 0.000779 -0.001076 df Au 10.490125 17.595738 10.325935 -0.003280 0.003739 0.003098 df S 7.637648 15.002545 7.871569 0.000969 0.000878 -0.002043 df S 12.692730 29.400272 17.549756 0.002714 0.000215 0.000338 df Au 9.922265 11.976312 17.894943 -0.000958 -0.000655 0.000548 df Au 10.553436 11.673136 7.768939 -0.000434 -0.001647 -0.000999 df Au 17.057667 29.950736 17.900626 -0.000219 0.001463 0.000376 df Au 17.234252 29.873835 8.158175 -0.000291 0.000477 -0.000250 df Au 28.965004 14.456696 18.405724 0.000553 -0.001066 0.000938 df Au 29.161595 14.699386 8.341925 -0.000696 0.000444 0.001264 df Au 20.583873 9.606753 7.011043 -0.004736 -0.002073 -0.002078 df S 22.003120 5.777725 8.769653 -0.000400 0.003951 0.001672 df Au 21.481860 5.793835 13.150867 0.004277 -0.005357 0.000592 df Au 20.060660 8.897263 19.384397 -0.005275 -0.002343 0.001077 df S 20.534639 5.025856 17.375605 0.001520 0.006077 -0.001414 df Au 26.120607 24.619090 7.010419 0.001192 0.001026 -0.003301 df S 29.933594 26.002906 8.880150 -0.002152 -0.001638 0.002709 df Au 29.626719 26.339721 13.254102 0.005260 -0.000056 -0.000226 df Au 26.066943 24.448809 19.558724 0.003096 -0.006513 0.001778 df S 29.705404 26.017201 17.636071 -0.009810 0.006951 -0.002094 df Au 9.946571 22.068610 7.013762 -0.001408 -0.000363 -0.003082 df S 6.044349 22.552913 9.030591 0.008097 0.006498 0.003211 df Au 6.359053 23.556028 13.293759 -0.005705 -0.001073 0.000044 df Au 9.709401 22.561926 19.375987 -0.004273 0.000554 0.008230 df S 6.483592 24.942287 17.470317 0.003111 -0.001673 -0.004407 df Au 18.816385 18.804422 13.126989 0.000270 0.000298 -0.002377 df C 7.375122 16.075704 4.587084 0.000672 -0.001034 -0.000322 df C 14.576975 8.038514 4.597849 0.000507 -0.000800 0.000280 df C 6.942993 16.480872 21.131344 0.000075 0.000188 -0.000001 df C 13.566701 8.030743 21.161757 0.000243 -0.000521 -0.000436 df C 3.512054 23.969408 19.002863 0.000022 0.001969 -0.000136 df C 4.215695 25.128868 7.596674 -0.002519 -0.003530 0.000340 df C 14.045726 19.078785 2.633826 0.002449 0.002719 -0.001730 df C 14.854783 22.822954 23.038591 0.000183 -0.000422 0.000611 df C 11.545366 29.184718 20.818128 0.000178 -0.000245 0.000168 df C 22.215360 30.162672 21.472061 -0.000400 -0.000093 0.000275 df C 22.994084 31.139962 5.653937 -0.000367 -0.000218 -0.000177 df C 12.151898 28.305440 4.618788 -0.000516 -0.000722 0.000049 df C 20.575877 24.358162 3.588068 -0.000512 0.000433 0.000722 df C 30.761207 29.142821 7.663933 0.000487 -0.000622 0.000046 df C 31.272576 28.615200 19.283591 0.003289 -0.003149 0.000718 df C 23.161129 20.194492 23.528534 -0.001905 0.000764 0.000522 df C 30.871448 19.722025 21.320416 -0.000370 0.000062 0.000038 df C 26.311401 10.166736 21.962884 0.000637 -0.000334 -0.000180 df C 27.326285 9.428873 5.357972 -0.000014 0.000329 0.000087 df C 30.282675 19.793708 4.863155 0.000028 0.000660 0.000056 df C 22.374515 14.613836 3.353587 -0.000184 0.000648 -0.000733 df C 19.688166 3.366890 7.793443 0.000380 -0.000033 0.000233 df C 23.380258 3.605733 18.765886 -0.001470 -0.000367 -0.000120 df C 20.113848 13.550643 24.460657 -0.002857 -0.000167 0.000411 df H 6.645237 14.497977 3.456168 0.000327 -0.000037 -0.000042 df H 9.187741 16.707314 3.824490 0.000046 0.000180 0.000038 df H 6.025235 17.649716 4.564283 -0.000211 -0.000167 -0.000166 df H 13.223490 6.895503 3.517818 0.000352 -0.000341 -0.000023 df H 16.425512 7.099040 4.641128 0.000125 0.000431 -0.000055 df H 14.801196 9.902955 3.730184 -0.000035 -0.000218 -0.000112 df H 8.762089 16.293448 22.098179 -0.000157 -0.000635 0.000060 df H 5.505016 15.319165 22.073347 -0.000238 0.000172 -0.000202 df H 6.365108 18.474248 21.127199 0.000237 0.000200 -0.000161 df H 15.332414 6.942754 21.174121 0.000312 0.000602 -0.000156 df H 12.054605 6.952215 22.084967 0.000441 -0.000596 -0.000156 df H 13.872239 9.838857 22.120772 -0.000451 0.000221 0.000136 df H 3.873555 23.782296 21.034007 0.000269 -0.000588 0.000035 df H 2.818013 22.173979 18.240960 -0.000847 0.000220 -0.000284 df H 2.121982 25.471677 18.682042 0.000569 -0.000085 0.001135 df H 2.211449 24.663476 7.850383 -0.000126 -0.000176 -0.000539 df H 4.666783 25.214029 5.576590 0.000496 0.000816 0.000303 df H 4.641652 26.949170 8.487136 -0.000657 0.000101 0.000770 df H 12.842865 17.465674 3.113386 -0.001111 0.000628 -0.000770 df H 16.018661 18.446222 2.573240 -0.000160 -0.000459 0.000510 df H 13.487597 19.890275 0.808498 0.000787 0.000343 -0.000365 df H 15.883335 24.056029 21.731456 0.000540 -0.000482 -0.000033 df H 16.202746 21.809746 24.246470 -0.000684 -0.000067 0.000632 df H 13.552630 23.927575 24.212452 -0.000084 0.000500 -0.000489 df H 12.876773 28.172318 22.032591 0.000128 0.000538 -0.000004 df H 9.722100 28.199742 20.778424 0.000140 -0.000453 -0.000099 df H 11.285241 31.124079 21.508730 -0.000566 0.000252 -0.000232 df H 21.844268 31.971735 22.417749 0.000119 0.000366 -0.000129 df H 24.232425 29.694306 21.591543 -0.000146 -0.000395 -0.000124 df H 21.109324 28.650321 22.346303 -0.000193 0.000513 -0.000133 df H 22.783200 33.128638 5.097463 0.000103 0.000115 0.000018 df H 22.108328 29.933313 4.227375 -0.000252 0.000248 -0.000010 df H 25.002661 30.657796 5.822923 -0.000074 -0.000237 -0.000161 df H 10.370583 27.241643 4.619254 0.000139 -0.000427 0.000096 df H 13.636865 27.137332 3.775937 0.000165 0.000287 -0.000102 df H 11.923139 30.075992 3.559955 -0.000628 0.000028 -0.000164 df H 20.460963 24.149849 1.525597 0.000112 -0.000096 -0.000225 df H 21.007748 26.314470 4.078008 0.000317 -0.000053 -0.000485 df H 18.782692 23.815193 4.465997 0.000329 0.000528 -0.000006 df H 30.286728 29.191997 5.646886 -0.000099 -0.000241 -0.000005 df H 32.813732 29.340727 7.894114 0.000517 -0.000910 -0.000531 df H 29.778160 30.651515 8.681222 0.001031 -0.000250 0.000589 df H 30.733838 30.458352 18.512109 0.000865 -0.000396 0.000069 df H 33.313322 28.313357 19.087207 0.000081 -0.000668 0.000334 df H 30.737876 28.502655 21.281694 -0.000303 -0.000130 -0.000079 df H 21.494054 18.965123 23.511467 0.000036 -0.000437 -0.000846 df H 23.506283 20.917615 25.442551 -0.000745 0.000218 0.000391 df H 24.798684 19.132898 22.842159 0.000256 0.000720 0.000880 df H 30.978397 21.789904 21.203950 -0.000644 0.000270 0.000156 df H 32.614456 18.971143 22.156939 -0.000121 0.000629 -0.000317 df H 29.242903 19.167898 22.469772 0.000264 -0.000212 0.000075 df H 25.306794 8.372867 22.245450 0.000177 -0.000076 0.000028 df H 25.043750 11.734330 22.427148 -0.000273 0.000095 -0.000068 df H 28.004511 10.221747 23.160062 0.000052 0.000179 0.000003 df H 26.673446 7.463468 5.446926 0.000206 -0.000055 -0.000118 df H 29.137172 9.530502 4.351221 0.000052 0.000227 -0.000150 df H 25.911237 10.582700 4.388549 0.000123 -0.000025 -0.000057 df H 30.190186 21.863911 4.801416 -0.000441 0.000032 0.000057 df H 28.553718 18.993489 4.053853 0.000197 -0.000402 -0.000252 df H 31.940558 19.132736 3.806038 0.000302 0.000691 0.000182 df H 24.059873 14.187600 4.475839 -0.000010 -0.000906 -0.000509 df H 22.160295 16.672916 3.233573 0.000385 -0.000054 0.000772 df H 22.522193 13.795259 1.452826 -0.000710 0.000631 -0.000269 df H 17.767134 4.136894 7.796909 0.000013 0.000163 -0.001044 df H 19.794395 1.791746 9.135084 -0.000644 0.000563 0.000903 df H 20.213881 2.715375 5.895402 0.000661 -0.000901 0.000256 df H 24.803344 5.036508 19.221720 -0.000245 -0.000094 0.001327 df H 24.170121 2.275004 17.389226 0.000500 0.000845 -0.000469 df H 22.791721 2.589388 20.475029 -0.000517 -0.000755 -0.000337 df H 21.809988 14.722586 24.682226 0.000033 0.000422 -0.000076 df H 20.395414 11.742211 25.428548 0.000265 0.000392 -0.000187 df H 18.460679 14.521411 25.250894 -0.000281 0.000070 0.000274 df binding energy -20.7177332Ha -563.75844eV -13000.833kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6175009Ha Electrostatic = 0.6573997Ha Exchange-correlation = 7.3120215Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3755758Ha ===================== Total DFT-D energy = -18978.9001432Ha Total Energy Binding E Time Iter Ef -18978.900143Ha -20.7177332Ha 19.4m 15 Df binding energy extrapolated to T=0K -20.7177332 Ha -563.75844 eV Evaluating last optimization step: Predicted energy change = -0.008990 Ha Actual energy change = -0.002503 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.269631 10.418233 9.344074 2 S 6.902060 10.799021 11.274284 3 Au 8.662975 10.691607 4.500616 4 S 7.331406 11.421725 2.654196 5 Au 9.490480 12.956102 6.933824 6 Au 11.755799 14.121558 8.417869 7 Au 7.020698 13.388840 5.456197 8 Au 7.628791 8.055849 6.922595 9 Au 5.427342 9.426716 8.253809 10 Au 8.554935 5.686279 5.518482 11 Au 12.241657 11.817034 7.034652 12 Au 14.276249 10.753863 8.503270 13 Au 11.757977 14.097197 5.582704 14 Au 14.364319 10.672629 5.646247 15 Au 7.184380 11.040135 6.868323 16 S 3.771951 8.163794 9.434119 17 S 16.259817 9.971751 4.325616 18 Au 12.753014 8.842024 7.076284 19 Au 10.941955 11.052765 9.413962 20 S 11.874899 12.110824 11.360783 21 Au 11.428267 10.892228 4.571175 22 S 12.241824 11.774020 2.469339 23 Au 12.684667 6.374562 8.502670 24 S 11.399800 16.285849 4.650075 25 S 11.340976 16.171932 9.584588 26 Au 10.445974 7.013878 6.998031 27 S 14.458339 5.470151 9.865784 28 Au 12.786718 6.392394 5.684268 29 S 14.749410 5.540443 4.562829 30 S 16.216435 9.802215 9.563490 31 Au 8.466680 5.700261 8.347203 32 S 6.702823 4.498194 9.442646 33 S 7.081265 4.372760 4.156728 34 S 6.808464 15.411683 4.188809 35 Au 10.096957 8.398884 9.429237 36 S 10.320111 6.818581 11.182143 37 Au 10.159164 8.383250 4.551013 38 S 10.322271 7.060345 2.568034 39 Au 6.973498 13.389762 8.275692 40 Au 5.551135 9.311263 5.464249 41 S 4.041669 7.939005 4.165455 42 S 6.716703 15.557954 9.286931 43 Au 5.250637 6.337591 9.469596 44 Au 5.584638 6.177158 4.111146 45 Au 9.026529 15.849247 9.472603 46 Au 9.119973 15.808553 4.317121 47 Au 15.327620 7.650154 9.739890 48 Au 15.431651 7.778580 4.414357 49 Au 10.892516 5.083675 3.710084 50 S 11.643550 3.057441 4.640700 51 Au 11.367711 3.065966 6.959139 52 Au 10.615644 4.708229 10.257781 53 S 10.866463 2.659568 9.194774 54 Au 13.822430 13.027861 3.709754 55 S 15.840176 13.760145 4.699173 56 Au 15.677785 13.938380 7.013769 57 Au 13.794032 12.937753 10.350031 58 S 15.719423 13.767710 9.332607 59 Au 5.263499 11.678206 3.711523 60 S 3.198532 11.934488 4.778783 61 Au 3.365066 12.465313 7.034754 62 Au 5.137994 11.939257 10.253331 63 S 3.430969 13.198890 9.244894 64 Au 9.957202 9.950872 6.946504 65 C 3.902747 8.506896 2.427380 66 C 7.713803 4.253798 2.433077 67 C 3.674074 8.721302 11.182226 68 C 7.179189 4.249686 11.198320 69 C 1.858499 12.684065 10.055882 70 C 2.230850 13.297624 4.019987 71 C 7.432678 10.096058 1.393761 72 C 7.860813 12.077387 12.191497 73 C 6.109544 15.443887 11.016479 74 C 11.755862 15.961399 11.362525 75 C 12.167945 16.478558 2.991935 76 C 6.430508 14.978594 2.444157 77 C 10.888285 12.889784 1.898724 78 C 16.278130 15.421717 4.055579 79 C 16.548734 15.142512 10.204437 80 C 12.256342 10.686465 12.450764 81 C 16.336467 10.436446 11.282278 82 C 13.923394 5.380005 11.622258 83 C 14.460447 4.989545 2.835317 84 C 16.024901 10.474379 2.573471 85 C 11.840084 7.733309 1.774642 86 C 10.418529 1.781682 4.124112 87 C 12.372300 1.908071 9.930479 88 C 10.643790 7.170692 12.944022 89 H 3.516508 7.671999 1.828925 90 H 4.861943 8.841130 2.023833 91 H 3.188417 9.339828 2.415315 92 H 6.997570 3.648943 1.861549 93 H 8.692006 3.756650 2.455979 94 H 7.832455 5.240418 1.973928 95 H 4.636698 8.622121 11.693852 96 H 2.913129 8.106553 11.680712 97 H 3.368270 9.776151 11.180032 98 H 8.113564 3.673947 11.204862 99 H 6.379022 3.678954 11.686861 100 H 7.340873 5.206499 11.705809 101 H 2.049797 12.585049 11.130717 102 H 1.491228 11.733964 9.652700 103 H 1.122905 13.479031 9.886111 104 H 1.170248 13.051349 4.154244 105 H 2.469555 13.342690 2.951004 106 H 2.456257 14.260886 4.491199 107 H 6.796151 9.242437 1.647533 108 H 8.476710 9.761320 1.361700 109 H 7.137329 10.525480 0.427839 110 H 8.405099 12.729902 11.499791 111 H 8.574124 11.541221 12.830679 112 H 7.171743 12.661927 12.812678 113 H 6.814095 14.908149 11.659145 114 H 5.144714 14.922661 10.995468 115 H 5.971892 16.470153 11.381930 116 H 11.559489 16.918714 11.862962 117 H 12.823247 15.713550 11.425752 118 H 11.170573 15.161097 11.825154 119 H 12.056350 17.530920 2.697461 120 H 11.699223 15.840027 2.237030 121 H 13.230838 16.223407 3.081358 122 H 5.487876 14.415657 2.444404 123 H 7.216318 14.360457 1.998140 124 H 6.309453 15.915529 1.883847 125 H 10.827476 12.779550 0.807311 126 H 11.116822 13.925018 2.157989 127 H 9.939372 12.602458 2.363304 128 H 16.027046 15.447740 2.988203 129 H 17.364279 15.526444 4.177385 130 H 15.757924 16.220083 4.593905 131 H 16.263647 16.117866 9.796186 132 H 17.628651 14.982783 10.100515 133 H 16.265784 15.082955 11.261788 134 H 11.374164 10.035911 12.441732 135 H 12.438989 11.069125 13.463618 136 H 13.122898 10.124694 12.087550 137 H 16.393062 11.530721 11.220647 138 H 17.258827 10.039096 11.724947 139 H 15.474678 10.143215 11.890491 140 H 13.391779 4.430731 11.771785 141 H 13.252582 6.209540 11.867935 142 H 14.819349 5.409116 12.255777 143 H 14.114980 3.949497 2.882389 144 H 15.418727 5.043324 2.302567 145 H 13.711636 5.600124 2.322320 146 H 15.975958 11.569883 2.540800 147 H 15.109977 10.050921 2.145206 148 H 16.902215 10.124608 2.014069 149 H 12.731937 7.507754 2.368512 150 H 11.726723 8.822927 1.711133 151 H 11.918231 7.300137 0.768802 152 H 9.401962 2.189150 4.125947 153 H 10.474743 0.948151 4.834078 154 H 10.696725 1.436914 3.119713 155 H 13.125365 2.665205 10.171696 156 H 12.790277 1.203880 9.201982 157 H 12.060859 1.370245 10.834919 158 H 11.541349 7.790857 13.061271 159 H 10.792789 6.213710 13.456208 160 H 9.768971 7.684400 13.362198 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.009205 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2385 primitive internals Geometry optimization: predicted energy change is -0.002582 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.201911 Norm of Displacement of Cartesian Coordinates: 0.816026 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 41 -18978.9001432 -0.0025025 0.005236 0.221394 Step 41 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.250251E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.523594E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.221394E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.523764Ha -20.3413541Ha 1.46E-02 19.5m 1 Ef -18978.521419Ha -20.3390094Ha 1.14E-02 19.5m 2 Ef -18978.529226Ha -20.3468156Ha 2.43E-03 19.5m 3 Ef -18978.528624Ha -20.3462142Ha 1.18E-03 19.5m 4 Ef -18978.528500Ha -20.3460895Ha 6.95E-04 19.6m 5 Ef -18978.528469Ha -20.3460587Ha 3.83E-04 19.6m 6 Ef -18978.528480Ha -20.3460697Ha 8.98E-05 19.6m 7 Ef -18978.528492Ha -20.3460824Ha 4.27E-05 19.6m 8 Ef -18978.528497Ha -20.3460867Ha 2.10E-05 19.6m 9 Ef -18978.528498Ha -20.3460882Ha 1.14E-05 19.7m 10 Ef -18978.528499Ha -20.3460890Ha 6.29E-06 19.7m 11 Ef -18978.528500Ha -20.3460895Ha 2.69E-06 19.7m 12 Ef -18978.528500Ha -20.3460897Ha 1.45E-06 19.7m 13 Ef -18978.528500Ha -20.3460898Ha 8.74E-07 19.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16215Ha -4.412eV Energy of Lowest Unoccupied Molecular Orbital: -0.12055Ha -3.280eV 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 15.617124 19.693040 17.656128 0.005477 0.001971 0.001873 df S 13.068473 20.429864 21.321583 -0.000029 -0.000520 -0.006163 df Au 16.359602 20.210244 8.499823 0.002877 -0.003499 -0.001939 df S 13.863202 21.583653 4.992258 -0.005244 -0.004908 0.005245 df Au 17.922758 24.485980 13.101181 -0.001010 0.004786 -0.000128 df Au 22.203781 26.686935 15.904104 0.005591 0.000741 0.001892 df Au 13.260325 25.305772 10.311045 -0.004469 -0.000736 -0.001403 df Au 14.405911 15.228603 13.081632 -0.004593 -0.002614 -0.001121 df Au 10.248260 17.816168 15.602573 -0.003119 0.000527 -0.001560 df Au 16.149158 10.753535 10.422478 0.000676 -0.003335 0.000087 df Au 23.121825 22.332628 13.290677 -0.005757 -0.003105 -0.002790 df Au 26.966853 20.320277 16.060378 0.000567 0.006993 0.001544 df Au 22.203682 26.642163 10.547402 0.002403 0.001043 -0.000230 df Au 27.131260 20.164992 10.661809 0.002887 0.002607 0.001126 df Au 13.565780 20.867238 12.978447 0.006646 -0.001023 0.001682 df S 7.113264 15.438347 17.836394 0.001843 -0.000046 -0.000463 df S 30.709985 18.833994 8.163258 -0.000019 -0.000449 -0.000667 df Au 24.085559 16.711707 13.368109 0.006441 -0.000596 -0.000469 df Au 20.664245 20.899015 17.788902 -0.002211 -0.003480 0.002693 df S 22.409944 22.887839 21.485766 0.005932 -0.000701 -0.004181 df Au 21.586223 20.586582 8.637057 -0.001143 0.004449 0.001536 df S 23.127354 22.253738 4.667319 0.000067 -0.003433 0.000291 df Au 23.958310 12.050578 16.067185 0.001379 -0.000976 0.000013 df S 21.524471 30.780175 8.789476 -0.000467 -0.000099 0.000278 df S 21.420099 30.563356 18.107480 -0.002762 -0.001427 -0.000636 df Au 19.727972 13.258084 13.220406 -0.004331 0.003641 0.000488 df S 27.306848 10.338238 18.647700 -0.001316 0.001372 -0.001316 df Au 24.149648 12.083346 10.737938 -0.001220 -0.000564 0.002114 df S 27.853598 10.461108 8.620833 -0.000540 0.000625 -0.002267 df S 30.636612 18.519359 18.054408 -0.000622 -0.002755 -0.000550 df Au 15.987570 10.779691 15.772517 0.004539 -0.002571 0.001745 df S 12.655093 8.513808 17.850492 -0.001144 0.001501 -0.000803 df S 13.364555 8.270609 7.844322 0.000214 0.002409 0.000981 df S 12.849991 29.125490 7.909564 0.001399 -0.000254 0.000208 df Au 19.073228 15.877439 17.814058 -0.005750 -0.002942 0.000492 df S 19.499926 12.882665 21.119840 0.010038 0.001424 -0.001525 df Au 19.186975 15.847218 8.601318 0.002583 0.001387 -0.002572 df S 19.597785 13.374328 4.845981 0.000388 -0.001219 0.003037 df Au 13.167388 25.305063 15.639259 -0.005318 0.000689 -0.000623 df Au 10.477742 17.597286 10.332411 -0.003553 0.004134 0.002904 df S 7.620140 15.008857 7.882376 0.001267 0.001079 -0.002092 df S 12.679733 29.402545 17.544321 0.002674 0.000066 0.000145 df Au 9.909411 11.988507 17.902618 -0.000930 -0.000653 0.000647 df Au 10.535404 11.680857 7.768966 -0.000392 -0.001649 -0.000950 df Au 17.045393 29.950482 17.901924 -0.000161 0.001432 0.000318 df Au 17.217688 29.876588 8.154082 -0.000354 0.000420 -0.000345 df Au 28.955724 14.455040 18.394485 0.000614 -0.001005 0.000895 df Au 29.146368 14.689259 8.336680 -0.000748 0.000401 0.001221 df Au 20.599537 9.620795 7.011308 -0.004234 -0.001992 -0.002189 df S 21.959167 5.767843 8.764711 -0.000227 0.004166 0.001453 df Au 21.468194 5.779021 13.151962 0.004783 -0.005421 0.000871 df Au 20.067808 8.895242 19.370425 -0.005224 -0.002128 0.001146 df S 20.556912 5.008063 17.387413 0.000862 0.005825 -0.001109 df Au 26.105208 24.612955 7.036157 0.001008 0.000882 -0.002911 df S 29.925945 25.973042 8.910676 -0.002143 -0.001926 0.002696 df Au 29.633327 26.286032 13.289615 0.005475 0.000184 -0.000192 df Au 26.019379 24.500428 19.573739 0.001694 -0.003268 0.002706 df S 29.718825 25.953208 17.672560 -0.009068 0.005908 -0.002681 df Au 9.954547 22.015445 7.004991 -0.002022 -0.001122 -0.002928 df S 6.034128 22.448738 9.001540 0.007358 0.005473 0.003202 df Au 6.394857 23.451385 13.265058 -0.005190 -0.001520 -0.000021 df Au 9.752412 22.581511 19.360749 -0.003848 0.001237 0.007848 df S 6.522494 24.921936 17.415049 0.003237 -0.001241 -0.004569 df Au 18.805028 18.807529 13.124679 0.000429 0.000167 -0.002429 df C 7.330512 16.097831 4.605307 0.000639 -0.000695 -0.000229 df C 14.549281 8.072571 4.581496 0.000088 -0.000778 0.000219 df C 6.925768 16.487982 21.140889 -0.000063 0.000070 -0.000023 df C 13.549414 8.048576 21.171156 -0.000001 -0.000270 -0.000285 df C 3.566904 23.945466 18.977055 0.000053 0.001161 0.000219 df C 4.290410 25.104758 7.607010 -0.001633 -0.002708 0.000197 df C 14.066912 19.000999 2.694554 0.002430 0.002502 -0.001184 df C 14.906380 22.859393 23.007194 0.000064 -0.000382 0.000508 df C 11.514950 29.171478 20.805662 -0.000010 -0.000383 0.000097 df C 22.209086 30.160760 21.465647 -0.000032 -0.000023 0.000065 df C 22.979636 31.162641 5.660234 -0.000398 -0.000135 -0.000088 df C 12.140608 28.328526 4.606746 -0.000391 -0.000199 -0.000097 df C 20.566107 24.354466 3.583065 -0.000436 0.000356 0.000504 df C 30.757420 29.121834 7.719045 0.000337 -0.000575 -0.000018 df C 31.229042 28.607431 19.285874 0.002958 -0.003062 0.000910 df C 23.148066 20.139829 23.462894 -0.002627 0.000424 0.000414 df C 30.883054 19.719851 21.300351 -0.000395 0.000155 -0.000093 df C 26.281009 10.193730 21.964053 0.000421 -0.000452 -0.000259 df C 27.306903 9.417359 5.357476 -0.000007 0.000331 0.000026 df C 30.254037 19.779539 4.852600 -0.000005 0.000469 0.000024 df C 22.523595 14.638706 3.454885 0.000051 0.000498 -0.000747 df C 19.600510 3.397536 7.792639 0.000361 -0.000322 -0.000014 df C 23.455267 3.648349 18.733178 -0.001163 -0.000493 -0.000312 df C 20.162074 13.540554 24.441198 -0.003200 0.000035 0.000408 df H 6.591766 14.524615 3.473141 0.000292 -0.000101 -0.000137 df H 9.136282 16.733573 3.830205 -0.000107 0.000125 0.000145 df H 5.979613 17.670825 4.601912 -0.000175 -0.000098 -0.000100 df H 13.191891 6.937586 3.497757 0.000248 -0.000362 0.000020 df H 16.398824 7.133529 4.611028 0.000277 0.000300 -0.000011 df H 14.767880 9.944792 3.728708 -0.000096 -0.000132 -0.000117 df H 8.745520 16.305988 22.107564 -0.000185 -0.000573 0.000051 df H 5.491277 15.321058 22.082196 -0.000309 0.000111 -0.000162 df H 6.342400 18.479305 21.139968 0.000273 0.000099 -0.000104 df H 15.308855 6.950071 21.190442 0.000401 0.000519 -0.000068 df H 12.029190 6.981047 22.093871 0.000387 -0.000584 -0.000163 df H 13.863184 9.856577 22.126654 -0.000418 0.000043 0.000119 df H 3.933940 23.810262 21.011490 0.000365 -0.000592 -0.000003 df H 2.898431 22.124286 18.256662 -0.000533 0.000295 -0.000280 df H 2.157242 25.423537 18.622609 0.000389 0.000474 0.000962 df H 2.272934 24.695139 7.853230 -0.000203 -0.000487 -0.000328 df H 4.747036 25.203563 5.588962 0.000620 0.000623 0.000346 df H 4.772202 26.895984 8.526078 -0.000813 -0.000030 0.000812 df H 12.892338 17.388591 3.241861 -0.000928 0.000482 -0.000932 df H 16.047205 18.392140 2.636315 -0.000177 -0.000411 0.000617 df H 13.480097 19.741961 0.848622 0.000763 0.000413 -0.000233 df H 15.919348 24.077213 21.673568 0.000592 -0.000485 -0.000056 df H 16.270565 21.857279 24.206303 -0.000577 -0.000076 0.000600 df H 13.622205 23.978679 24.186444 -0.000004 0.000482 -0.000630 df H 12.834873 28.144387 22.020504 0.000156 0.000448 0.000074 df H 9.687557 28.194771 20.750986 0.000086 -0.000448 -0.000031 df H 11.258890 31.106409 21.508768 -0.000593 0.000096 -0.000266 df H 21.832231 31.965652 22.416489 0.000163 0.000248 -0.000155 df H 24.227784 29.700242 21.583646 -0.000248 -0.000354 -0.000081 df H 21.108771 28.642203 22.338280 -0.000348 0.000298 -0.000014 df H 22.760374 33.152817 5.112220 0.000082 0.000153 0.000027 df H 22.101881 29.958120 4.226728 -0.000239 0.000334 -0.000076 df H 24.990034 30.689095 5.831562 -0.000080 -0.000232 -0.000146 df H 10.356133 27.270047 4.595625 0.000126 -0.000457 0.000085 df H 13.623761 27.161967 3.758729 0.000114 0.000269 -0.000078 df H 11.919565 30.107125 3.560411 -0.000594 0.000035 -0.000079 df H 20.460306 24.152489 1.519660 0.000074 -0.000053 -0.000168 df H 20.985178 26.311694 4.081882 0.000322 -0.000050 -0.000503 df H 18.771552 23.798581 4.451287 0.000134 0.000422 0.000090 df H 30.289819 29.185921 5.701285 -0.000052 -0.000194 0.000145 df H 32.809283 29.318085 7.957555 0.000559 -0.000876 -0.000532 df H 29.771566 30.623716 8.743270 0.001085 -0.000285 0.000505 df H 30.671646 30.425624 18.469390 0.000736 -0.000372 -0.000098 df H 33.276456 28.330783 19.118678 0.000113 -0.000838 0.000446 df H 30.675276 28.527807 21.280268 -0.000241 -0.000196 -0.000080 df H 21.477730 18.915669 23.434659 0.000107 -0.000551 -0.000673 df H 23.520453 20.806731 25.391449 -0.000893 0.000203 0.000176 df H 24.772714 19.093426 22.722388 0.000366 0.000632 0.000531 df H 31.002297 21.786508 21.178780 -0.000597 0.000222 0.000146 df H 32.625292 18.959946 22.132044 0.000090 0.000597 -0.000187 df H 29.255060 19.177012 22.456417 0.000229 -0.000235 0.000121 df H 25.266653 8.406810 22.254318 0.000209 0.000053 0.000066 df H 25.019308 11.770390 22.412591 -0.000377 0.000159 0.000005 df H 27.969365 10.249264 23.167832 0.000023 0.000209 -0.000049 df H 26.648800 7.454035 5.449842 0.000187 -0.000006 -0.000069 df H 29.119074 9.513223 4.352783 0.000032 0.000244 -0.000089 df H 25.895110 10.574135 4.386539 -0.000015 0.000163 -0.000033 df H 30.169221 21.850275 4.787896 -0.000452 0.000125 0.000047 df H 28.517506 18.985734 4.053936 0.000314 -0.000335 -0.000217 df H 31.902799 19.109612 3.786852 0.000278 0.000671 0.000143 df H 24.165333 14.209101 4.639514 0.000028 -0.001155 -0.000464 df H 22.319372 16.698763 3.328344 0.000402 0.000040 0.000851 df H 22.743586 13.821798 1.560346 -0.000481 0.000637 -0.000248 df H 17.692180 4.197437 7.825460 0.000049 0.000267 -0.000901 df H 19.696301 1.806757 9.116145 -0.000730 0.000529 0.000769 df H 20.095322 2.758196 5.882851 0.000628 -0.000898 0.000398 df H 24.862380 5.110580 19.134298 -0.000504 -0.000181 0.001263 df H 24.235972 2.310990 17.358027 0.000503 0.000828 -0.000329 df H 22.924932 2.646226 20.469097 -0.000251 -0.000740 -0.000457 df H 21.865814 14.704445 24.641736 -0.000059 0.000404 -0.000091 df H 20.448516 11.729348 25.403377 0.000353 0.000252 -0.000121 df H 18.523882 14.517326 25.253848 -0.000105 -0.000006 0.000205 df binding energy -20.7225358Ha -563.88913eV -13003.847kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8573941Ha Electrostatic = 0.8914688Ha Exchange-correlation = 7.3139132Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3764459Ha ===================== Total DFT-D energy = -18978.9049458Ha Total Energy Binding E Time Iter Ef -18978.904946Ha -20.7225358Ha 19.8m 15 Df binding energy extrapolated to T=0K -20.7225358 Ha -563.88913 eV Evaluating last optimization step: Predicted energy change = -0.002582 Ha Actual energy change = -0.004803 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.264226 10.421108 9.343221 2 S 6.915538 10.811019 11.282896 3 Au 8.657128 10.694800 4.497912 4 S 7.336091 11.421577 2.641789 5 Au 9.484315 12.957422 6.932847 6 Au 11.749735 14.122118 8.416089 7 Au 7.017062 13.391238 5.456370 8 Au 7.623280 8.058630 6.922501 9 Au 5.423146 9.427910 8.256526 10 Au 8.545766 5.690525 5.515338 11 Au 12.235543 11.817918 7.033123 12 Au 14.270244 10.753027 8.498786 13 Au 11.749682 14.098426 5.581445 14 Au 14.357244 10.670854 5.641986 15 Au 7.178702 11.042467 6.867899 16 S 3.764177 8.169622 9.438613 17 S 16.251024 9.966521 4.319810 18 Au 12.745529 8.843455 7.074099 19 Au 10.935048 11.059282 9.413481 20 S 11.858832 12.111723 11.369778 21 Au 11.422937 10.893950 4.570534 22 S 12.238469 11.776171 2.469839 23 Au 12.678191 6.376891 8.502388 24 S 11.390259 16.288167 4.651190 25 S 11.335028 16.173432 9.582066 26 Au 10.439593 7.015876 6.995938 27 S 14.450162 5.470760 9.867938 28 Au 12.779444 6.394232 5.682272 29 S 14.739489 5.535780 4.561949 30 S 16.212197 9.800023 9.553981 31 Au 8.460257 5.704367 8.346457 32 S 6.696787 4.505313 9.446074 33 S 7.072218 4.376618 4.151036 34 S 6.799922 15.412546 4.185561 35 Au 10.093118 8.401979 9.426793 36 S 10.318917 6.817213 11.176138 37 Au 10.153310 8.385986 4.551621 38 S 10.370701 7.077390 2.564383 39 Au 6.967882 13.390862 8.275940 40 Au 5.544582 9.312083 5.467677 41 S 4.032405 7.942345 4.171174 42 S 6.709826 15.559157 9.284055 43 Au 5.243834 6.344045 9.473658 44 Au 5.575096 6.181244 4.111160 45 Au 9.020034 15.849113 9.473290 46 Au 9.111208 15.810009 4.314955 47 Au 15.322709 7.649278 9.733942 48 Au 15.423594 7.773221 4.411581 49 Au 10.900805 5.091105 3.710225 50 S 11.620291 3.052211 4.638086 51 Au 11.360479 3.058126 6.959718 52 Au 10.619427 4.707159 10.250387 53 S 10.878249 2.650153 9.201023 54 Au 13.814281 13.024615 3.723374 55 S 15.836128 13.744342 4.715327 56 Au 15.681281 13.909969 7.032561 57 Au 13.768863 12.965068 10.357976 58 S 15.726525 13.733846 9.351916 59 Au 5.267720 11.650072 3.706882 60 S 3.193123 11.879360 4.763410 61 Au 3.384013 12.409939 7.019567 62 Au 5.160754 11.949621 10.245267 63 S 3.451555 13.188121 9.215647 64 Au 9.951192 9.952516 6.945281 65 C 3.879140 8.518605 2.437023 66 C 7.699148 4.271820 2.424423 67 C 3.664959 8.725065 11.187277 68 C 7.170041 4.259123 11.203293 69 C 1.887524 12.671395 10.042225 70 C 2.270387 13.284866 4.025456 71 C 7.443889 10.054895 1.425896 72 C 7.888117 12.096670 12.174883 73 C 6.093449 15.436881 11.009882 74 C 11.752542 15.960387 11.359131 75 C 12.160300 16.490559 2.995267 76 C 6.424533 14.990810 2.437785 77 C 10.883115 12.887829 1.896076 78 C 16.276126 15.410611 4.084743 79 C 16.525698 15.138401 10.205645 80 C 12.249429 10.657538 12.416029 81 C 16.342609 10.435296 11.271660 82 C 13.907311 5.394290 11.622876 83 C 14.450191 4.983452 2.835054 84 C 16.009747 10.466882 2.567885 85 C 11.918973 7.746470 1.828246 86 C 10.372143 1.797899 4.123687 87 C 12.411993 1.930623 9.913171 88 C 10.669310 7.165352 12.933725 89 H 3.488212 7.686095 1.837907 90 H 4.834712 8.855026 2.026857 91 H 3.164275 9.350998 2.435227 92 H 6.980848 3.671213 1.850933 93 H 8.677884 3.774901 2.440051 94 H 7.814826 5.262557 1.973147 95 H 4.627930 8.628757 11.698819 96 H 2.905859 8.107555 11.685395 97 H 3.356254 9.778827 11.186789 98 H 8.101097 3.677819 11.213499 99 H 6.365573 3.694211 11.691573 100 H 7.336081 5.215876 11.708921 101 H 2.081751 12.599848 11.118802 102 H 1.533784 11.707668 9.661010 103 H 1.141563 13.453557 9.854660 104 H 1.202785 13.068105 4.155750 105 H 2.512023 13.337151 2.957551 106 H 2.525340 14.232742 4.511806 107 H 6.822331 9.201646 1.715519 108 H 8.491815 9.732701 1.395078 109 H 7.133360 10.446996 0.449071 110 H 8.424156 12.741113 11.469158 111 H 8.610012 11.566374 12.809424 112 H 7.208561 12.688971 12.798915 113 H 6.791922 14.893368 11.652749 114 H 5.126434 14.920030 10.980949 115 H 5.957948 16.460803 11.381950 116 H 11.553119 16.915495 11.862295 117 H 12.820791 15.716691 11.421574 118 H 11.170280 15.156801 11.820909 119 H 12.044271 17.543715 2.705270 120 H 11.695812 15.853154 2.236688 121 H 13.224156 16.239970 3.085930 122 H 5.480229 14.430687 2.431900 123 H 7.209384 14.373494 1.989034 124 H 6.307562 15.932004 1.884088 125 H 10.827128 12.780947 0.804170 126 H 11.104878 13.923549 2.160039 127 H 9.933478 12.593667 2.355520 128 H 16.028682 15.444524 3.016990 129 H 17.361925 15.514462 4.210957 130 H 15.754434 16.205372 4.626739 131 H 16.230736 16.100547 9.773581 132 H 17.609142 14.992005 10.117169 133 H 16.232657 15.096265 11.261033 134 H 11.365525 10.009741 12.401087 135 H 12.446488 11.010448 13.436576 136 H 13.109156 10.103806 12.024170 137 H 16.405709 11.528923 11.207328 138 H 17.264561 10.033171 11.711774 139 H 15.481111 10.148037 11.883424 140 H 13.370537 4.448692 11.776478 141 H 13.239647 6.228622 11.860232 142 H 14.800750 5.423677 12.259888 143 H 14.101938 3.944505 2.883932 144 H 15.409150 5.034181 2.303393 145 H 13.703102 5.595591 2.321256 146 H 15.964864 11.562668 2.533645 147 H 15.090815 10.046818 2.145251 148 H 16.882234 10.112371 2.003916 149 H 12.787743 7.519132 2.455125 150 H 11.810903 8.836605 1.761284 151 H 12.035387 7.314180 0.825700 152 H 9.362298 2.221188 4.141055 153 H 10.422834 0.956095 4.824056 154 H 10.633987 1.459575 3.113071 155 H 13.156605 2.704402 10.125434 156 H 12.825124 1.222923 9.185472 157 H 12.131352 1.400323 10.831780 158 H 11.570890 7.781257 13.039845 159 H 10.820888 6.206904 13.442888 160 H 9.802416 7.682238 13.363761 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.007374 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 2.080611 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 42 -18978.9049458 -0.0048026 0.004743 0.534066 Step 42 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.480258E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.474267E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.534066E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.503614Ha -20.3212043Ha 1.50E-02 19.9m 1 Ef -18978.529297Ha -20.3468868Ha 1.18E-02 19.9m 2 Ef -18978.537106Ha -20.3546959Ha 2.68E-03 19.9m 3 Ef -18978.536534Ha -20.3541239Ha 1.24E-03 20.0m 4 Ef -18978.536372Ha -20.3539616Ha 6.02E-04 20.0m 5 Ef -18978.536352Ha -20.3539419Ha 2.72E-04 20.0m 6 Ef -18978.536362Ha -20.3539523Ha 1.10E-04 20.0m 7 Ef -18978.536367Ha -20.3539565Ha 5.45E-05 20.0m 8 Ef -18978.536368Ha -20.3539578Ha 2.67E-05 20.1m 9 Ef -18978.536368Ha -20.3539584Ha 1.34E-05 20.1m 10 Ef -18978.536369Ha -20.3539594Ha 7.44E-06 20.1m 11 Ef -18978.536370Ha -20.3539599Ha 3.62E-06 20.1m 12 Ef -18978.536370Ha -20.3539602Ha 2.12E-06 20.1m 13 Ef -18978.536371Ha -20.3539605Ha 1.22E-06 20.2m 14 Ef -18978.536371Ha -20.3539607Ha 7.28E-07 20.2m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16299Ha -4.435eV Energy of Lowest Unoccupied Molecular Orbital: -0.12057Ha -3.281eV 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 15.588260 19.698598 17.647076 0.005127 0.002813 0.002584 df S 13.140708 20.477162 21.364551 -0.000197 -0.001030 -0.006590 df Au 16.330838 20.236133 8.484808 0.002002 -0.004890 -0.003228 df S 13.886296 21.605498 4.929826 -0.004642 -0.001811 0.003825 df Au 17.894386 24.488510 13.099308 -0.001023 0.004865 -0.000350 df Au 22.171251 26.683296 15.903586 0.005457 0.000449 0.001460 df Au 13.249389 25.316506 10.312320 -0.003843 -0.000733 -0.000191 df Au 14.381481 15.239934 13.070316 -0.004643 -0.002598 -0.001221 df Au 10.229132 17.814298 15.608067 -0.003141 0.000076 -0.001713 df Au 16.108657 10.778710 10.387294 0.000291 -0.003621 -0.000046 df Au 23.091100 22.332639 13.287704 -0.005896 -0.003156 -0.002561 df Au 26.929285 20.311464 16.047915 0.000640 0.006776 0.001437 df Au 22.163439 26.645609 10.548811 0.002436 0.000823 -0.000236 df Au 27.096061 20.149490 10.644385 0.002905 0.002828 0.000771 df Au 13.540345 20.875439 12.971093 0.006377 -0.000444 0.001753 df S 7.071216 15.462955 17.846560 0.001715 -0.000088 -0.000356 df S 30.665576 18.796872 8.139111 0.000231 -0.000452 -0.000548 df Au 24.047382 16.714063 13.357981 0.006414 -0.000195 -0.000482 df Au 20.633348 20.920086 17.782473 -0.001286 -0.003717 0.003023 df S 22.343653 22.882505 21.519998 0.005064 -0.000774 -0.002696 df Au 21.562529 20.598966 8.633423 -0.000817 0.004434 0.001683 df S 23.109761 22.277493 4.669855 0.000117 -0.003600 0.000275 df Au 23.925910 12.054847 16.062190 0.001454 -0.000978 0.000251 df S 21.478066 30.788744 8.802821 -0.000324 -0.000059 -0.000037 df S 21.387450 30.566853 18.102328 -0.002578 -0.001051 -0.000759 df Au 19.698399 13.264426 13.202292 -0.004255 0.004186 0.000471 df S 27.265128 10.330801 18.657747 -0.001302 0.000930 -0.001388 df Au 24.121655 12.087161 10.731441 -0.001632 -0.000182 0.001167 df S 27.815969 10.422638 8.630924 -0.001189 0.000865 -0.002433 df S 30.601694 18.504221 18.025005 -0.001191 -0.002487 -0.000559 df Au 15.957336 10.796990 15.754498 0.004359 -0.001954 0.001826 df S 12.626260 8.547878 17.852461 -0.001276 0.001371 -0.001033 df S 13.342772 8.290753 7.781425 -0.000140 0.001581 0.001065 df S 12.808268 29.125846 7.893776 0.001352 -0.000242 -0.000383 df Au 19.048274 15.883206 17.793308 -0.006445 -0.003201 0.000255 df S 19.477407 12.870079 21.087071 0.012111 0.002035 -0.001895 df Au 19.150664 15.864028 8.598372 0.002404 0.001087 -0.002352 df S 19.822163 13.465487 4.833218 0.000822 -0.000902 0.003331 df Au 13.142040 25.305421 15.639903 -0.006352 0.000294 0.000414 df Au 10.452702 17.597604 10.339304 -0.004106 0.005074 0.002447 df S 7.586888 15.016210 7.897935 0.001890 0.001444 -0.002102 df S 12.644692 29.406856 17.523977 0.002461 -0.000533 -0.000256 df Au 9.874132 12.017351 17.907635 -0.000898 -0.000675 0.000703 df Au 10.504801 11.697490 7.747178 -0.000356 -0.001458 -0.000879 df Au 17.010682 29.946801 17.907103 -0.000045 0.001298 0.000408 df Au 17.175363 29.880188 8.148720 -0.000474 0.000297 -0.000414 df Au 28.924521 14.443265 18.372268 0.000836 -0.000749 0.000786 df Au 29.112007 14.649298 8.332201 -0.000797 0.000352 0.001268 df Au 20.614647 9.672780 7.025235 -0.003685 -0.001572 -0.001866 df S 21.822132 5.759777 8.758873 -0.000255 0.004439 0.000554 df Au 21.417210 5.746707 13.161902 0.005701 -0.005322 0.001257 df Au 20.073138 8.885155 19.330120 -0.005144 -0.001809 0.001400 df S 20.614287 4.953603 17.426024 -0.000968 0.004741 -0.000428 df Au 26.066068 24.607176 7.101987 0.000343 0.000661 -0.001866 df S 29.911062 25.910043 8.974412 -0.001948 -0.002793 0.002384 df Au 29.667872 26.103508 13.371099 0.005815 0.002024 0.000327 df Au 25.947945 24.503720 19.567164 0.000943 -0.000064 0.002825 df S 29.793786 25.687587 17.753053 -0.007833 0.001115 -0.002377 df Au 9.991985 21.932139 7.008166 -0.002292 -0.001800 -0.001661 df S 6.007168 22.210862 8.923683 0.004503 0.002440 0.002698 df Au 6.484798 23.199370 13.195525 -0.003188 -0.002360 -0.000121 df Au 9.859552 22.607127 19.323934 -0.003026 0.002593 0.006717 df S 6.623948 24.857396 17.284059 0.003517 0.000049 -0.004936 df Au 18.776171 18.811985 13.114694 0.000890 -0.000256 -0.002511 df C 7.222391 16.138790 4.639055 0.000241 0.000200 0.000047 df C 14.532348 8.201311 4.514614 -0.000402 -0.000698 0.000272 df C 6.893000 16.520238 21.148969 -0.000443 0.000010 -0.000093 df C 13.520566 8.098489 21.176616 -0.000094 0.000165 0.000007 df C 3.708052 23.883299 18.924474 0.000342 -0.000715 0.000856 df C 4.477844 25.043220 7.617596 0.000034 -0.001039 0.000308 df C 14.077926 18.819509 2.876146 0.002679 0.001372 -0.000457 df C 15.039447 22.943258 22.925177 -0.000245 -0.000331 0.000624 df C 11.436108 29.163706 20.768543 -0.000252 -0.000564 0.000054 df C 22.176603 30.170278 21.461607 0.000121 0.000461 -0.000253 df C 22.951394 31.203383 5.687230 -0.000246 0.000058 0.000103 df C 12.111173 28.357035 4.582769 -0.000242 0.000528 -0.000252 df C 20.541244 24.363205 3.578262 -0.000224 0.000126 -0.000090 df C 30.731764 29.094512 7.870695 0.000042 -0.000146 0.000065 df C 31.089871 28.537851 19.220554 0.002002 -0.002840 -0.000030 df C 23.163010 20.037652 23.321910 -0.002996 0.000287 -0.000088 df C 30.883959 19.704795 21.267784 -0.000488 0.000775 -0.000497 df C 26.208235 10.246155 21.967514 -0.000039 -0.000451 -0.000303 df C 27.291257 9.350727 5.372905 -0.000036 0.000369 -0.000185 df C 30.166760 19.732495 4.831875 0.000000 0.000223 0.000094 df C 22.866723 14.731874 3.727975 0.000031 -0.000131 -0.000276 df C 19.370443 3.480088 7.802900 0.000059 -0.001048 0.000025 df C 23.644450 3.785792 18.672695 0.000067 -0.000526 -0.000358 df C 20.293624 13.507107 24.378655 -0.003965 0.000402 0.000955 df H 6.460271 14.572970 3.510841 0.000201 -0.000239 -0.000257 df H 9.007925 16.785819 3.825293 -0.000226 0.000102 0.000138 df H 5.867190 17.706270 4.682853 -0.000014 -0.000250 -0.000029 df H 13.180792 7.095619 3.394182 0.000150 -0.000412 0.000186 df H 16.387079 7.270990 4.515571 0.000427 0.000185 -0.000004 df H 14.738323 10.102562 3.723673 -0.000137 0.000201 -0.000254 df H 8.719582 16.358498 22.107049 -0.000130 -0.000416 0.000053 df H 5.473033 15.345166 22.102203 -0.000339 0.000055 -0.000144 df H 6.294571 18.506080 21.147347 0.000339 -0.000122 -0.000044 df H 15.261030 6.969980 21.205446 0.000448 0.000367 0.000036 df H 11.982173 7.064298 22.107352 0.000280 -0.000485 -0.000219 df H 13.862838 9.908275 22.116799 -0.000389 -0.000289 0.000050 df H 4.087298 23.881878 20.962121 0.000266 -0.000616 0.000213 df H 3.095834 22.004624 18.316294 -0.000009 0.000881 -0.000068 df H 2.251789 25.296292 18.490424 0.000125 0.001288 0.000665 df H 2.434589 24.776689 7.846690 0.000190 -0.001102 -0.000317 df H 4.947330 25.164337 5.604007 0.000707 0.000208 0.000427 df H 5.093030 26.759213 8.594671 -0.000871 -0.000311 0.000592 df H 12.966647 17.244705 3.627982 -0.000522 0.000517 -0.000580 df H 16.067721 18.245886 2.799981 -0.000290 -0.000442 0.000873 df H 13.404935 19.363637 0.991781 0.000600 0.000635 0.000171 df H 15.999775 24.128641 21.524401 0.000780 -0.000582 -0.000360 df H 16.453659 21.971963 24.091582 -0.000159 -0.000078 0.000442 df H 13.801948 24.091780 24.125547 0.000218 0.000480 -0.000902 df H 12.723304 28.103577 21.989740 0.000136 0.000396 0.000106 df H 9.595821 28.213723 20.682027 0.000027 -0.000370 0.000067 df H 11.196906 31.092642 21.491352 -0.000637 -0.000220 -0.000230 df H 21.778847 31.968798 22.415089 0.000282 0.000012 -0.000122 df H 24.199927 29.733637 21.585386 -0.000306 -0.000313 -0.000032 df H 21.090553 28.639537 22.334062 -0.000567 -0.000028 0.000233 df H 22.711850 33.194115 5.150008 0.000043 0.000196 0.000124 df H 22.097516 29.995657 4.241204 -0.000366 0.000332 -0.000205 df H 24.965645 30.753255 5.873088 -0.000083 -0.000216 -0.000095 df H 10.317741 27.314364 4.550210 0.000133 -0.000496 0.000027 df H 13.588931 27.186864 3.730496 0.000027 0.000206 -0.000060 df H 11.911466 30.147307 3.553770 -0.000550 -0.000042 0.000177 df H 20.457934 24.183625 1.512205 -0.000074 -0.000062 -0.000021 df H 20.927832 26.320789 4.106500 0.000316 0.000187 -0.000376 df H 18.744159 23.772761 4.419529 -0.000179 0.000205 0.000267 df H 30.276598 29.209863 5.853148 -0.000022 -0.000267 0.000315 df H 32.781283 29.294683 8.128105 0.000676 -0.000849 -0.000499 df H 29.732477 30.564258 8.927110 0.001251 -0.000375 0.000236 df H 30.440890 30.256499 18.267859 0.000469 -0.000367 -0.000463 df H 33.155732 28.383965 19.118813 0.000303 -0.000944 0.001037 df H 30.494556 28.557849 21.204335 -0.000367 -0.000131 -0.000265 df H 21.485920 18.824631 23.308090 0.000286 -0.000245 -0.000713 df H 23.630244 20.593216 25.263939 -0.001117 -0.000205 -0.000325 df H 24.743254 19.024955 22.446765 0.000715 0.000516 0.000424 df H 31.036166 21.768020 21.135537 -0.000615 0.000275 -0.000102 df H 32.618905 18.918476 22.093217 0.000486 0.000539 0.000074 df H 29.251544 19.190019 22.431558 0.000086 -0.000269 0.000144 df H 25.168977 8.476223 22.272932 0.000289 0.000227 0.000055 df H 24.964055 11.844677 22.379413 -0.000568 0.000217 0.000061 df H 27.885916 10.299990 23.186297 -0.000005 0.000286 -0.000079 df H 26.622645 7.392270 5.480651 0.000205 0.000144 -0.000080 df H 29.113426 9.428362 4.385077 0.000059 0.000263 -0.000045 df H 25.893033 10.503729 4.378832 0.000065 -0.000058 -0.000034 df H 30.104185 21.804323 4.760036 -0.000497 0.000306 0.000016 df H 28.405897 18.958251 4.068657 0.000474 -0.000200 -0.000219 df H 31.786029 19.037271 3.737045 0.000230 0.000556 0.000038 df H 24.391795 14.320845 5.066678 -0.000059 -0.000760 -0.000746 df H 22.668025 16.791239 3.574739 0.000507 0.000250 0.001067 df H 23.277652 13.912883 1.866105 0.000201 0.000725 -0.000065 df H 17.490037 4.334173 7.920350 0.000746 0.000254 -0.000887 df H 19.460961 1.847918 9.074819 -0.000927 0.000522 0.000438 df H 19.786633 2.886607 5.861078 0.000459 -0.000583 0.000682 df H 24.991245 5.336074 18.925548 -0.000732 -0.000004 0.001076 df H 24.417142 2.423746 17.317596 0.000502 0.000825 -0.000139 df H 23.259588 2.840702 20.477373 -0.000332 -0.000885 -0.000565 df H 22.021970 14.641804 24.514124 -0.000000 0.000259 -0.000331 df H 20.587505 11.688536 25.325952 0.000514 0.000057 -0.000023 df H 18.703708 14.507247 25.255445 -0.000061 -0.000319 -0.000023 df binding energy -20.7324680Ha -564.15940eV -13010.080kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.5437445Ha Electrostatic = 1.5617919Ha Exchange-correlation = 7.3220696Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3785073Ha ===================== Total DFT-D energy = -18978.9148781Ha Total Energy Binding E Time Iter Ef -18978.914878Ha -20.7324680Ha 20.3m 16 Df binding energy extrapolated to T=0K -20.7324680 Ha -564.15940 eV Evaluating last optimization step: Predicted energy change = -0.007374 Ha Actual energy change = -0.009932 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.248952 10.424049 9.338430 2 S 6.953763 10.836048 11.305634 3 Au 8.641907 10.708500 4.489967 4 S 7.348311 11.433137 2.608752 5 Au 9.469301 12.958761 6.931855 6 Au 11.732521 14.120192 8.415815 7 Au 7.011275 13.396918 5.457045 8 Au 7.610352 8.064626 6.916513 9 Au 5.413023 9.426920 8.259434 10 Au 8.524334 5.703847 5.496719 11 Au 12.219284 11.817923 7.031550 12 Au 14.250364 10.748364 8.492191 13 Au 11.728387 14.100249 5.582190 14 Au 14.338618 10.662651 5.632766 15 Au 7.165242 11.046807 6.864007 16 S 3.741926 8.182643 9.443993 17 S 16.227524 9.946876 4.307032 18 Au 12.725327 8.844701 7.068739 19 Au 10.918698 11.070433 9.410080 20 S 11.823752 12.108900 11.387893 21 Au 11.410399 10.900504 4.568611 22 S 12.229159 11.788742 2.471181 23 Au 12.661046 6.379150 8.499745 24 S 11.365703 16.292702 4.658252 25 S 11.317751 16.175282 9.579340 26 Au 10.423944 7.019232 6.986352 27 S 14.428084 5.466825 9.873255 28 Au 12.764630 6.396250 5.678834 29 S 14.719577 5.515423 4.567288 30 S 16.193719 9.792012 9.538422 31 Au 8.444258 5.713521 8.336921 32 S 6.681529 4.523342 9.447116 33 S 7.060691 4.387278 4.117753 34 S 6.777844 15.412734 4.177206 35 Au 10.079912 8.405031 9.415813 36 S 10.307000 6.810553 11.158798 37 Au 10.134095 8.394882 4.550063 38 S 10.489437 7.125629 2.557629 39 Au 6.954468 13.391052 8.276280 40 Au 5.531332 9.312251 5.471324 41 S 4.014808 7.946236 4.179407 42 S 6.691283 15.561438 9.273289 43 Au 5.225166 6.359308 9.476313 44 Au 5.558902 6.190045 4.099630 45 Au 9.001665 15.847165 9.476031 46 Au 9.088811 15.811914 4.312117 47 Au 15.306197 7.643047 9.722185 48 Au 15.405411 7.752075 4.409211 49 Au 10.908801 5.118615 3.717594 50 S 11.547775 3.047943 4.634996 51 Au 11.333500 3.041027 6.964978 52 Au 10.622247 4.701822 10.229059 53 S 10.908611 2.621334 9.221455 54 Au 13.793569 13.021557 3.758210 55 S 15.828252 13.711004 4.749054 56 Au 15.699562 13.813381 7.075681 57 Au 13.731061 12.966810 10.354497 58 S 15.766193 13.593285 9.394511 59 Au 5.287531 11.605988 3.708562 60 S 3.178856 11.753482 4.722210 61 Au 3.431607 12.276578 6.982771 62 Au 5.217450 11.963176 10.225785 63 S 3.505242 13.153967 9.146330 64 Au 9.935922 9.954874 6.939997 65 C 3.821925 8.540280 2.454882 66 C 7.690188 4.339947 2.389031 67 C 3.647619 8.742134 11.191553 68 C 7.154775 4.285536 11.206183 69 C 1.962217 12.638497 10.014400 70 C 2.369573 13.252301 4.031058 71 C 7.449718 9.958855 1.521991 72 C 7.958532 12.141049 12.131481 73 C 6.051728 15.432768 10.990240 74 C 11.735353 15.965424 11.356993 75 C 12.145354 16.512119 3.009552 76 C 6.408957 15.005897 2.425097 77 C 10.869958 12.892453 1.893535 78 C 16.262549 15.396153 4.164992 79 C 16.452051 15.101580 10.171079 80 C 12.257337 10.603469 12.341423 81 C 16.343087 10.427329 11.254427 82 C 13.868801 5.422032 11.624708 83 C 14.441911 4.948192 2.843219 84 C 15.963562 10.441987 2.556918 85 C 12.100549 7.795772 1.972759 86 C 10.250397 1.841583 4.129117 87 C 12.512104 2.003355 9.881165 88 C 10.738923 7.147653 12.900629 89 H 3.418628 7.711684 1.857857 90 H 4.766789 8.882673 2.024258 91 H 3.104783 9.369754 2.478059 92 H 6.974975 3.754840 1.796124 93 H 8.671669 3.847642 2.389537 94 H 7.799185 5.346045 1.970483 95 H 4.614204 8.656544 11.698547 96 H 2.896204 8.120312 11.695982 97 H 3.330943 9.792996 11.190694 98 H 8.075789 3.688354 11.221439 99 H 6.340693 3.738265 11.698707 100 H 7.335898 5.243233 11.703706 101 H 2.162905 12.637746 11.092677 102 H 1.638245 11.644346 9.692566 103 H 1.191596 13.386221 9.784711 104 H 1.288329 13.111259 4.152290 105 H 2.618014 13.316394 2.965513 106 H 2.695116 14.160366 4.548104 107 H 6.861654 9.125505 1.919846 108 H 8.502672 9.655307 1.481686 109 H 7.093586 10.246796 0.524828 110 H 8.466716 12.768327 11.390222 111 H 8.706902 11.627062 12.748716 112 H 7.303676 12.748821 12.766689 113 H 6.732882 14.871772 11.636469 114 H 5.077890 14.930059 10.944457 115 H 5.925147 16.453518 11.372734 116 H 11.524869 16.917159 11.861554 117 H 12.806050 15.734363 11.422494 118 H 11.160640 15.155390 11.818676 119 H 12.018593 17.565569 2.725267 120 H 11.693502 15.873018 2.244349 121 H 13.211250 16.273922 3.107904 122 H 5.459913 14.454139 2.407868 123 H 7.190953 14.386669 1.974093 124 H 6.303277 15.953268 1.880574 125 H 10.825873 12.797423 0.800224 126 H 11.074532 13.928362 2.173066 127 H 9.918982 12.580003 2.338714 128 H 16.021686 15.457194 3.097353 129 H 17.347108 15.502079 4.301208 130 H 15.733750 16.173909 4.724023 131 H 16.108625 16.011050 9.666935 132 H 17.545258 15.020147 10.117240 133 H 16.137024 15.112163 11.220851 134 H 11.369859 9.961565 12.334110 135 H 12.504586 10.897461 13.369101 136 H 13.093566 10.067572 11.878316 137 H 16.423632 11.519140 11.184444 138 H 17.261181 10.011226 11.691227 139 H 15.479250 10.154921 11.870269 140 H 13.318849 4.485424 11.786328 141 H 13.210409 6.267933 11.842675 142 H 14.756591 5.450520 12.269660 143 H 14.088097 3.911821 2.900236 144 H 15.406162 4.989274 2.320483 145 H 13.702003 5.558334 2.317178 146 H 15.930449 11.538351 2.518903 147 H 15.031753 10.032275 2.153040 148 H 16.820442 10.074090 1.977559 149 H 12.907582 7.578265 2.681170 150 H 11.995402 8.885541 1.891670 151 H 12.318003 7.362381 0.987500 152 H 9.255329 2.293546 4.191269 153 H 10.298297 0.977876 4.802187 154 H 10.470635 1.527526 3.101549 155 H 13.224797 2.823729 10.014969 156 H 12.920995 1.282591 9.164077 157 H 12.308444 1.503235 10.836159 158 H 11.653525 7.748109 12.972316 159 H 10.894438 6.185307 13.401917 160 H 9.897576 7.676904 13.364606 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004252 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.820012 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 43 -18978.9148781 -0.0099322 0.003188 0.443891 Step 43 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.993224E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.318771E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.443891E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.514154Ha -20.3317441Ha 1.50E-02 20.3m 1 Ef -18978.533625Ha -20.3512147Ha 1.17E-02 20.4m 2 Ef -18978.541467Ha -20.3590567Ha 2.60E-03 20.4m 3 Ef -18978.540906Ha -20.3584956Ha 1.23E-03 20.4m 4 Ef -18978.540755Ha -20.3583448Ha 6.10E-04 20.4m 5 Ef -18978.540737Ha -20.3583270Ha 2.78E-04 20.4m 6 Ef -18978.540750Ha -20.3583402Ha 1.07E-04 20.5m 7 Ef -18978.540756Ha -20.3583461Ha 5.39E-05 20.5m 8 Ef -18978.540759Ha -20.3583489Ha 2.70E-05 20.5m 9 Ef -18978.540760Ha -20.3583497Ha 1.33E-05 20.5m 10 Ef -18978.540761Ha -20.3583505Ha 7.27E-06 20.5m 11 Ef -18978.540761Ha -20.3583508Ha 3.43E-06 20.6m 12 Ef -18978.540761Ha -20.3583509Ha 1.98E-06 20.6m 13 Ef -18978.540761Ha -20.3583510Ha 1.14E-06 20.6m 14 Ef -18978.540761Ha -20.3583511Ha 6.83E-07 20.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16381Ha -4.458eV Energy of Lowest Unoccupied Molecular Orbital: -0.12058Ha -3.281eV 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 15.560532 19.696626 17.637037 0.004585 0.003107 0.002766 df S 13.206900 20.510150 21.405631 0.000036 -0.001563 -0.006755 df Au 16.305719 20.264516 8.471032 0.000889 -0.005868 -0.003530 df S 13.908667 21.640884 4.868782 -0.003413 0.001490 0.001903 df Au 17.873282 24.484704 13.098403 -0.001076 0.004981 -0.000570 df Au 22.144109 26.671436 15.906686 0.005423 0.000041 0.001259 df Au 13.248915 25.323719 10.313194 -0.003360 -0.000887 0.000645 df Au 14.364240 15.245245 13.057022 -0.004845 -0.002487 -0.001352 df Au 10.217519 17.805372 15.613110 -0.003209 -0.000452 -0.001610 df Au 16.074896 10.801079 10.346591 -0.000000 -0.003972 -0.000594 df Au 23.065739 22.323770 13.287228 -0.006191 -0.003240 -0.002161 df Au 26.894401 20.287978 16.038511 0.000443 0.006331 0.001211 df Au 22.128710 26.640248 10.552691 0.002530 0.000512 -0.000365 df Au 27.063195 20.119071 10.627307 0.002868 0.002980 0.000309 df Au 13.522497 20.878127 12.961482 0.006311 0.000182 0.001583 df S 7.034528 15.484316 17.856409 0.001526 -0.000161 -0.000343 df S 30.620934 18.749856 8.110424 0.000597 -0.000673 -0.000379 df Au 24.012987 16.705639 13.349838 0.006371 0.000167 -0.000562 df Au 20.607920 20.937609 17.774200 -0.000144 -0.003402 0.002687 df S 22.293479 22.890215 21.541945 0.003550 -0.000467 -0.000934 df Au 21.545284 20.608053 8.630518 -0.000191 0.004485 0.001967 df S 23.104309 22.302299 4.675554 0.000000 -0.003818 0.000068 df Au 23.902545 12.045211 16.054717 0.001625 -0.001022 -0.000108 df S 21.436978 30.787488 8.816362 -0.000214 -0.000035 -0.000294 df S 21.361121 30.563311 18.099023 -0.002479 -0.000733 -0.000827 df Au 19.674930 13.262183 13.184382 -0.004366 0.004587 0.000637 df S 27.234565 10.303738 18.662465 -0.001606 0.000333 -0.001225 df Au 24.102476 12.078865 10.732609 -0.002208 0.000246 0.000351 df S 27.791027 10.370501 8.655539 -0.001707 0.001198 -0.002586 df S 30.572018 18.469556 17.994230 -0.001901 -0.002014 -0.000526 df Au 15.934137 10.808753 15.734309 0.004433 -0.001416 0.002111 df S 12.604803 8.580155 17.854852 -0.001301 0.001326 -0.001157 df S 13.351205 8.297584 7.700284 -0.000407 0.000759 0.001392 df S 12.770827 29.118871 7.875835 0.001240 -0.000453 -0.000753 df Au 19.019451 15.879447 17.770312 -0.007333 -0.003597 -0.000039 df S 19.438368 12.851764 21.057318 0.013957 0.002481 -0.002578 df Au 19.110553 15.875664 8.592935 0.002613 0.000533 -0.002202 df S 20.016336 13.552777 4.827133 0.001021 -0.000207 0.003088 df Au 13.126368 25.302817 15.637071 -0.006814 -0.000083 0.000891 df Au 10.439669 17.587679 10.343338 -0.003894 0.005106 0.002619 df S 7.573271 14.998112 7.913427 0.002256 0.001316 -0.002093 df S 12.617606 29.415374 17.489117 0.002295 -0.000934 -0.000410 df Au 9.844927 12.043391 17.911482 -0.000918 -0.000682 0.000696 df Au 10.497329 11.694025 7.719531 -0.000354 -0.001194 -0.000848 df Au 16.982442 29.942678 17.904379 -0.000052 0.001174 0.000534 df Au 17.138138 29.874931 8.143180 -0.000520 0.000206 -0.000361 df Au 28.903588 14.410728 18.342730 0.001127 -0.000311 0.000963 df Au 29.086545 14.596666 8.334230 -0.001057 0.000247 0.001151 df Au 20.620091 9.730759 7.038578 -0.002960 -0.001274 -0.001242 df S 21.689246 5.767395 8.751686 -0.000892 0.004434 -0.000142 df Au 21.367788 5.731630 13.167750 0.006102 -0.004772 0.001226 df Au 20.063169 8.874394 19.281894 -0.005616 -0.001569 0.001481 df S 20.670112 4.903374 17.455468 -0.002301 0.003271 0.000084 df Au 26.035798 24.603039 7.173969 -0.000370 0.000563 -0.000841 df S 29.893443 25.864638 9.055576 -0.001639 -0.003312 0.001396 df Au 29.700406 25.957179 13.469014 0.005399 0.004404 0.001377 df Au 25.895642 24.506414 19.531061 -0.000484 0.003670 0.001743 df S 29.881800 25.460856 17.852244 -0.004038 -0.005778 -0.000936 df Au 10.038768 21.919985 7.026597 -0.001370 -0.001220 -0.000018 df S 5.980433 22.072409 8.835153 0.001536 -0.000893 0.001294 df Au 6.548406 23.023218 13.126693 -0.001147 -0.002836 -0.000121 df Au 9.934326 22.592778 19.296989 -0.002586 0.002928 0.005932 df S 6.699152 24.784473 17.184461 0.003366 0.001228 -0.004675 df Au 18.753000 18.808439 13.103971 0.001362 -0.000849 -0.002655 df C 7.137888 16.134226 4.667306 -0.000138 0.000687 0.000339 df C 14.569004 8.337723 4.440766 -0.000424 -0.000489 0.000322 df C 6.881388 16.558073 21.154755 -0.000619 0.000113 -0.000175 df C 13.510761 8.151402 21.179310 0.000238 0.000331 0.000198 df C 3.805646 23.827155 18.876200 0.000398 -0.001379 0.001189 df C 4.601976 25.015111 7.588574 0.001736 0.000771 0.000434 df C 14.006755 18.704876 3.017847 0.002349 0.001005 0.000560 df C 15.125324 23.020619 22.869288 0.000169 -0.000464 0.000596 df C 11.364269 29.190061 20.717448 -0.000245 -0.000517 -0.000001 df C 22.142798 30.176916 21.461641 0.000106 0.000554 -0.000409 df C 22.928421 31.224185 5.713231 -0.000012 0.000124 0.000134 df C 12.081017 28.355014 4.562905 -0.000261 0.000626 -0.000222 df C 20.542507 24.384594 3.567660 0.000025 0.000065 -0.000423 df C 30.708942 29.076538 8.030642 -0.000099 0.000152 0.000207 df C 30.950284 28.480549 19.173010 -0.000867 -0.001767 -0.001418 df C 23.228167 19.999015 23.215221 -0.002521 0.000235 -0.000265 df C 30.904974 19.627127 21.247816 -0.000131 0.000947 -0.000814 df C 26.179396 10.268867 21.974427 -0.000234 0.000041 -0.000043 df C 27.274008 9.273990 5.404812 -0.000030 0.000142 -0.000280 df C 30.054636 19.681767 4.812995 0.000169 0.000464 0.000348 df C 23.149243 14.805967 3.986614 0.000310 -0.000363 0.000725 df C 19.169793 3.558682 7.814575 -0.000065 -0.001424 0.000100 df C 23.802501 3.924328 18.622979 0.000421 -0.000462 -0.000296 df C 20.437946 13.469894 24.302567 -0.003847 0.000254 0.000935 df H 6.354408 14.568630 3.553132 0.000127 -0.000314 -0.000229 df H 8.903747 16.788045 3.813982 -0.000097 0.000115 -0.000114 df H 5.778514 17.696142 4.746074 0.000011 -0.000443 -0.000093 df H 13.236462 7.267762 3.264683 0.000258 -0.000385 0.000030 df H 16.431011 7.422309 4.422348 0.000398 0.000205 -0.000049 df H 14.763070 10.270234 3.726725 -0.000201 0.000431 -0.000160 df H 8.719052 16.418082 22.095535 -0.000025 -0.000277 0.000047 df H 5.480594 15.378041 22.129862 -0.000307 0.000043 -0.000165 df H 6.267899 18.538838 21.149924 0.000322 -0.000215 -0.000020 df H 15.230070 6.991140 21.211426 0.000339 0.000292 0.000017 df H 11.957745 7.155051 22.127109 0.000262 -0.000407 -0.000287 df H 13.887654 9.965208 22.097786 -0.000513 -0.000393 0.000006 df H 4.189653 23.937052 20.910865 0.000333 -0.000376 0.000622 df H 3.231299 21.909338 18.361927 -0.000134 0.001088 -0.000083 df H 2.318340 25.186243 18.377881 0.000287 0.001213 0.000631 df H 2.546024 24.857877 7.817707 -0.000108 -0.001438 -0.000588 df H 5.068636 25.140213 5.574462 0.000558 -0.000045 0.000388 df H 5.312820 26.675016 8.593468 -0.001195 -0.000355 0.000330 df H 12.935227 17.195655 3.944309 -0.000685 -0.000055 -0.000366 df H 15.989338 18.117108 2.886711 -0.000537 -0.000456 0.001027 df H 13.243066 19.098992 1.129982 0.000762 0.000640 0.000108 df H 16.020357 24.202930 21.423546 0.000621 -0.000547 -0.000495 df H 16.593986 22.086256 23.997264 0.000053 0.000069 0.000401 df H 13.913053 24.167532 24.097510 0.000194 0.000550 -0.000855 df H 12.613682 28.102217 21.953017 0.000021 0.000410 0.000039 df H 9.508807 28.272515 20.604746 0.000026 -0.000327 0.000188 df H 11.149195 31.120082 21.444222 -0.000620 -0.000283 -0.000139 df H 21.719419 31.970849 22.412767 0.000360 -0.000060 -0.000078 df H 24.170470 29.766074 21.596865 -0.000312 -0.000277 0.000024 df H 21.069899 28.635412 22.332346 -0.000631 -0.000099 0.000320 df H 22.668242 33.212825 5.178054 0.000013 0.000210 0.000183 df H 22.099559 30.007550 4.259856 -0.000497 0.000267 -0.000220 df H 24.946077 30.798956 5.915494 -0.000157 -0.000153 -0.000023 df H 10.276971 27.331346 4.519728 0.000134 -0.000470 -0.000047 df H 13.550781 27.173163 3.712953 0.000001 0.000188 -0.000095 df H 11.903710 30.148493 3.536165 -0.000546 -0.000101 0.000291 df H 20.490898 24.228745 1.498848 -0.000267 -0.000159 0.000041 df H 20.903029 26.339368 4.126860 0.000197 0.000403 -0.000238 df H 18.737245 23.769541 4.372268 -0.000192 0.000156 0.000248 df H 30.278306 29.236492 6.011177 -0.000005 -0.000311 0.000343 df H 32.754303 29.279365 8.318440 0.000785 -0.000919 -0.000490 df H 29.689939 30.516616 9.108986 0.001329 -0.000380 0.000197 df H 30.216450 30.094794 18.108537 0.000851 -0.000015 -0.000229 df H 33.024640 28.454103 19.111903 0.000717 -0.001320 0.000858 df H 30.321113 28.579571 21.144270 -0.000434 -0.000148 -0.000207 df H 21.559175 18.776138 23.254033 0.000379 -0.000040 -0.000843 df H 23.798453 20.491886 25.147487 -0.001036 -0.000395 -0.000072 df H 24.760659 19.024002 22.219161 0.000734 0.000272 -0.000215 df H 31.094730 21.687601 21.136092 -0.000631 0.000266 -0.000306 df H 32.632687 18.797933 22.046294 0.000595 0.000576 0.000200 df H 29.273212 19.127400 22.419639 0.000009 -0.000303 0.000126 df H 25.115036 8.516721 22.297957 0.000372 0.000203 0.000035 df H 24.961354 11.889531 22.366089 -0.000644 0.000143 0.000004 df H 27.858223 10.313403 23.192179 0.000042 0.000317 -0.000028 df H 26.591521 7.321506 5.527557 0.000227 0.000183 -0.000082 df H 29.101342 9.332391 4.425316 0.000125 0.000276 -0.000010 df H 25.886403 10.429144 4.397638 0.000023 -0.000058 -0.000032 df H 30.013688 21.754170 4.738571 -0.000539 0.000326 0.000014 df H 28.263658 18.928902 4.099282 0.000242 -0.000228 -0.000308 df H 31.635023 18.964525 3.676023 0.000101 0.000436 -0.000119 df H 24.552838 14.414651 5.461369 0.000454 -0.000441 -0.000251 df H 22.964409 16.863226 3.792559 0.000527 0.000306 0.001213 df H 23.721543 13.967823 2.176036 -0.000075 0.000458 -0.000433 df H 17.307592 4.437725 8.020282 0.000706 0.000313 -0.000960 df H 19.279931 1.888021 9.034221 -0.000856 0.000462 0.000345 df H 19.515674 3.018919 5.843375 0.000653 -0.000422 0.000820 df H 25.084695 5.545386 18.736259 -0.000795 0.000285 0.001210 df H 24.574946 2.530208 17.300452 0.000477 0.000855 -0.000113 df H 23.544036 3.054417 20.487059 0.000323 -0.000740 -0.000608 df H 22.193308 14.566957 24.360198 -0.000278 -0.000070 -0.000338 df H 20.734272 11.644874 25.236835 0.000577 0.000002 -0.000042 df H 18.912711 14.504428 25.252226 -0.000137 -0.000294 0.000407 df binding energy -20.7385368Ha -564.32454eV -13013.888kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.0857969Ha Electrostatic = 2.0939895Ha Exchange-correlation = 7.3275339Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3801856Ha ===================== Total DFT-D energy = -18978.9209468Ha Total Energy Binding E Time Iter Ef -18978.920947Ha -20.7385368Ha 20.7m 16 Df binding energy extrapolated to T=0K -20.7385368 Ha -564.32454 eV Evaluating last optimization step: Predicted energy change = -0.004252 Ha Actual energy change = -0.006069 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.234279 10.423006 9.333118 2 S 6.988790 10.853504 11.327372 3 Au 8.628615 10.723520 4.482677 4 S 7.360149 11.451863 2.576448 5 Au 9.458134 12.956747 6.931376 6 Au 11.718158 14.113916 8.417456 7 Au 7.011024 13.400735 5.457507 8 Au 7.601228 8.067436 6.909479 9 Au 5.406878 9.422197 8.262102 10 Au 8.506468 5.715685 5.475180 11 Au 12.205863 11.813230 7.031298 12 Au 14.231904 10.735935 8.487214 13 Au 11.710009 14.097412 5.584244 14 Au 14.321226 10.646554 5.623729 15 Au 7.155797 11.048229 6.858921 16 S 3.722512 8.193947 9.449205 17 S 16.203901 9.921996 4.291852 18 Au 12.707125 8.840243 7.064430 19 Au 10.905241 11.079705 9.405702 20 S 11.797201 12.112980 11.399506 21 Au 11.401273 10.905312 4.567074 22 S 12.226274 11.801869 2.474197 23 Au 12.648682 6.374051 8.495791 24 S 11.343960 16.292037 4.665418 25 S 11.303818 16.173407 9.577591 26 Au 10.411524 7.018045 6.976874 27 S 14.411911 5.452503 9.875751 28 Au 12.754481 6.391860 5.679452 29 S 14.706378 5.487833 4.580314 30 S 16.178015 9.773668 9.522136 31 Au 8.431982 5.719746 8.326238 32 S 6.670175 4.540422 9.448381 33 S 7.065154 4.390893 4.074815 34 S 6.758031 15.409043 4.167712 35 Au 10.064660 8.403041 9.403644 36 S 10.286341 6.800860 11.143053 37 Au 10.112869 8.401040 4.547185 38 S 10.592189 7.171821 2.554409 39 Au 6.946175 13.389674 8.274782 40 Au 5.524435 9.306999 5.473459 41 S 4.007603 7.936659 4.187605 42 S 6.676950 15.565945 9.254842 43 Au 5.209711 6.373088 9.478348 44 Au 5.554947 6.188212 4.085000 45 Au 8.986721 15.844983 9.474589 46 Au 9.069112 15.809132 4.309185 47 Au 15.295120 7.625829 9.706554 48 Au 15.391937 7.724223 4.410285 49 Au 10.911682 5.149296 3.724655 50 S 11.477455 3.051974 4.631193 51 Au 11.307346 3.033048 6.968073 52 Au 10.616972 4.696127 10.203539 53 S 10.938152 2.594754 9.237036 54 Au 13.777551 13.019368 3.796301 55 S 15.818929 13.686977 4.792005 56 Au 15.716778 13.735948 7.127495 57 Au 13.703383 12.968236 10.335392 58 S 15.812768 13.473305 9.447000 59 Au 5.312287 11.599556 3.718315 60 S 3.164709 11.680216 4.675362 61 Au 3.465267 12.183362 6.946347 62 Au 5.257019 11.955583 10.211527 63 S 3.545038 13.115378 9.093625 64 Au 9.923660 9.952997 6.934323 65 C 3.777208 8.537865 2.469832 66 C 7.709585 4.412133 2.349952 67 C 3.641474 8.762155 11.194614 68 C 7.149587 4.313536 11.207608 69 C 2.013861 12.608787 9.988855 70 C 2.435261 13.237427 4.015701 71 C 7.412056 9.898194 1.596976 72 C 8.003977 12.181987 12.101906 73 C 6.013712 15.446715 10.963201 74 C 11.717464 15.968936 11.357011 75 C 12.133198 16.523127 3.023312 76 C 6.392999 15.004827 2.414585 77 C 10.870626 12.903772 1.887925 78 C 16.250472 15.386641 4.249633 79 C 16.378185 15.071257 10.145920 80 C 12.291817 10.583023 12.284966 81 C 16.354208 10.386229 11.243860 82 C 13.853540 5.434050 11.628366 83 C 14.432784 4.907584 2.860103 84 C 15.904229 10.415143 2.546927 85 C 12.250052 7.834980 2.109625 86 C 10.144217 1.883173 4.135295 87 C 12.595741 2.076665 9.854856 88 C 10.815295 7.127961 12.860365 89 H 3.362608 7.709387 1.880237 90 H 4.711660 8.883851 2.018272 91 H 3.057858 9.364395 2.511514 92 H 7.004434 3.845934 1.727596 93 H 8.694917 3.927717 2.340206 94 H 7.812280 5.434774 1.972098 95 H 4.613924 8.688075 11.692454 96 H 2.900205 8.137709 11.710619 97 H 3.316829 9.810331 11.192058 98 H 8.059406 3.699552 11.224603 99 H 6.327766 3.786290 11.709162 100 H 7.349030 5.273361 11.693645 101 H 2.217069 12.666943 11.065553 102 H 1.709930 11.593922 9.716714 103 H 1.226813 13.327986 9.725156 104 H 1.347298 13.154222 4.136953 105 H 2.682207 13.303628 2.949878 106 H 2.811423 14.115811 4.547468 107 H 6.845027 9.099549 2.087239 108 H 8.461193 9.587160 1.527582 109 H 7.007929 10.106751 0.597961 110 H 8.477608 12.807639 11.336853 111 H 8.781159 11.687543 12.698805 112 H 7.362471 12.788907 12.751853 113 H 6.674873 14.871053 11.617036 114 H 5.031844 14.961171 10.903562 115 H 5.899900 16.468038 11.347793 116 H 11.493421 16.918245 11.860326 117 H 12.790462 15.751528 11.428569 118 H 11.149710 15.153207 11.817768 119 H 11.995517 17.575470 2.740108 120 H 11.694583 15.879312 2.254219 121 H 13.200895 16.298106 3.130345 122 H 5.438339 14.463125 2.391737 123 H 7.170765 14.379418 1.964810 124 H 6.299172 15.953896 1.871258 125 H 10.843316 12.821300 0.793156 126 H 11.061406 13.938193 2.183840 127 H 9.915323 12.578299 2.313704 128 H 16.022590 15.471285 3.180978 129 H 17.332831 15.493973 4.401929 130 H 15.711239 16.148698 4.820268 131 H 15.989856 15.925479 9.582625 132 H 17.475887 15.057263 10.113583 133 H 16.045242 15.123658 11.189066 134 H 11.408624 9.935904 12.305504 135 H 12.593599 10.843839 13.307477 136 H 13.102777 10.067068 11.757874 137 H 16.454622 11.476584 11.184738 138 H 17.268474 9.947438 11.666396 139 H 15.490717 10.121784 11.863962 140 H 13.290305 4.506855 11.799571 141 H 13.208980 6.291669 11.835625 142 H 14.741936 5.457618 12.272773 143 H 14.071627 3.874374 2.925057 144 H 15.399767 4.938489 2.341776 145 H 13.698495 5.518865 2.327130 146 H 15.882560 11.511811 2.507544 147 H 14.956483 10.016743 2.169247 148 H 16.740533 10.035595 1.945268 149 H 12.992802 7.627905 2.890032 150 H 12.152242 8.923635 2.006936 151 H 12.552900 7.391454 1.151508 152 H 9.158783 2.348343 4.244150 153 H 10.202500 0.999098 4.780704 154 H 10.327250 1.597543 3.092181 155 H 13.274249 2.934492 9.914801 156 H 13.004501 1.338929 9.155005 157 H 12.458967 1.616328 10.841285 158 H 11.744193 7.708502 12.890861 159 H 10.972104 6.162202 13.354758 160 H 10.008176 7.675413 13.362902 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002610 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.334430 Norm of Displacement of Cartesian Coordinates: 0.861771 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 44 -18978.9209468 -0.0060688 0.005114 0.176258 Step 44 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.606877E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.511353E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.176258E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.537779Ha -20.3553688Ha 1.47E-02 20.9m 1 Ef -18978.536505Ha -20.3540954Ha 1.15E-02 20.9m 2 Ef -18978.544386Ha -20.3619761Ha 2.42E-03 20.9m 3 Ef -18978.543809Ha -20.3613987Ha 1.18E-03 20.9m 4 Ef -18978.543688Ha -20.3612783Ha 7.02E-04 21.0m 5 Ef -18978.543658Ha -20.3612479Ha 3.80E-04 21.0m 6 Ef -18978.543670Ha -20.3612595Ha 9.12E-05 21.0m 7 Ef -18978.543683Ha -20.3612726Ha 4.24E-05 21.0m 8 Ef -18978.543687Ha -20.3612766Ha 2.04E-05 21.0m 9 Ef -18978.543688Ha -20.3612780Ha 1.13E-05 21.1m 10 Ef -18978.543689Ha -20.3612788Ha 6.53E-06 21.1m 11 Ef -18978.543690Ha -20.3612795Ha 2.81E-06 21.1m 12 Ef -18978.543690Ha -20.3612798Ha 1.46E-06 21.1m 13 Ef -18978.543690Ha -20.3612800Ha 8.78E-07 21.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16418Ha -4.468eV Energy of Lowest Unoccupied Molecular Orbital: -0.12051Ha -3.279eV 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 15.544965 19.687981 17.631339 0.004223 0.002799 0.002398 df S 13.240960 20.521283 21.431094 0.000452 -0.001905 -0.006253 df Au 16.292327 20.275137 8.464559 0.000357 -0.005943 -0.002738 df S 13.919754 21.659467 4.834516 -0.002073 0.003377 0.000814 df Au 17.865966 24.473520 13.098130 -0.001141 0.005089 -0.000691 df Au 22.131982 26.654869 15.909463 0.005417 -0.000215 0.001177 df Au 13.255228 25.322601 10.314236 -0.003141 -0.001036 0.001053 df Au 14.359144 15.240621 13.049592 -0.005084 -0.002400 -0.001476 df Au 10.216353 17.792350 15.617812 -0.003331 -0.000719 -0.001483 df Au 16.058406 10.808101 10.321799 -0.000268 -0.004107 -0.000841 df Au 23.054824 22.307870 13.288452 -0.006556 -0.003284 -0.001715 df Au 26.875790 20.259668 16.036184 0.000014 0.005741 0.000786 df Au 22.112193 26.627565 10.556960 0.002430 0.000391 -0.000290 df Au 27.046752 20.085255 10.619376 0.002840 0.002830 0.000074 df Au 13.517237 20.872201 12.954848 0.006431 0.000521 0.001299 df S 7.017642 15.491890 17.865645 0.001386 -0.000202 -0.000394 df S 30.597239 18.712623 8.092541 0.000754 -0.000879 -0.000349 df Au 23.995722 16.688378 13.348011 0.006392 0.000322 -0.000631 df Au 20.597723 20.941095 17.767734 0.000466 -0.002806 0.001745 df S 22.278001 22.900967 21.545041 0.001656 0.000221 0.000247 df Au 21.538847 20.604801 8.628582 0.000268 0.004517 0.002191 df S 23.108585 22.309847 4.678468 -0.000154 -0.003812 -0.000271 df Au 23.896634 12.024634 16.049210 0.001797 -0.001069 -0.000841 df S 21.417096 30.778227 8.828510 -0.000197 -0.000029 -0.000362 df S 21.349936 30.552873 18.095876 -0.002443 -0.000617 -0.000840 df Au 19.665785 13.250391 13.175822 -0.004557 0.004668 0.000861 df S 27.226735 10.268557 18.660318 -0.001848 0.000194 -0.000869 df Au 24.099963 12.059302 10.743727 -0.002599 0.000391 0.000473 df S 27.791204 10.326466 8.687819 -0.001904 0.001231 -0.002656 df S 30.557254 18.431709 17.979308 -0.002199 -0.001997 -0.000406 df Au 15.924978 10.807646 15.722232 0.004614 -0.001105 0.002293 df S 12.596159 8.594063 17.857649 -0.001281 0.001362 -0.001190 df S 13.371247 8.290551 7.644749 -0.000516 0.000343 0.001641 df S 12.753410 29.108939 7.866172 0.001130 -0.000707 -0.000884 df Au 18.999272 15.868843 17.757409 -0.007974 -0.003713 -0.000209 df S 19.401472 12.840524 21.048884 0.015131 0.002413 -0.003027 df Au 19.083389 15.872681 8.587831 0.002578 0.000278 -0.001863 df S 20.092833 13.602462 4.810756 0.001313 0.000056 0.002857 df Au 13.123942 25.296003 15.632648 -0.006594 -0.000157 0.000652 df Au 10.439804 17.571944 10.345439 -0.003261 0.004406 0.003242 df S 7.576277 14.971073 7.923714 0.002375 0.000890 -0.002191 df S 12.607255 29.419974 17.457232 0.002301 -0.000908 -0.000353 df Au 9.831754 12.053292 17.915033 -0.000954 -0.000675 0.000729 df Au 10.505171 11.677889 7.701260 -0.000426 -0.001011 -0.000784 df Au 16.970341 29.936535 17.895378 -0.000131 0.001131 0.000558 df Au 17.121010 29.864505 8.142133 -0.000487 0.000162 -0.000305 df Au 28.899803 14.371625 18.319686 0.001381 -0.000023 0.001115 df Au 29.085507 14.552745 8.345978 -0.001073 0.000209 0.001077 df Au 20.631887 9.771691 7.031322 -0.002710 -0.001113 -0.000958 df S 21.646758 5.792526 8.745079 -0.001071 0.004042 -0.000370 df Au 21.362693 5.753769 13.167116 0.005948 -0.004052 0.000944 df Au 20.052189 8.869947 19.259142 -0.006485 -0.001430 0.001407 df S 20.704396 4.885443 17.460731 -0.002384 0.002303 0.000439 df Au 26.030295 24.596494 7.206729 -0.000582 0.000515 -0.000584 df S 29.884718 25.852956 9.101148 -0.001404 -0.003036 0.000829 df Au 29.717178 25.927958 13.522869 0.004855 0.004852 0.001451 df Au 25.887053 24.506461 19.503098 -0.001032 0.004065 0.000651 df S 29.933144 25.424746 17.913130 -0.002004 -0.007000 -0.000225 df Au 10.064828 21.946282 7.039389 -0.000302 -0.000675 0.000646 df S 5.965719 22.068225 8.788243 0.000112 -0.001448 0.000338 df Au 6.561934 22.989064 13.096926 -0.000329 -0.003209 0.000484 df Au 9.954143 22.565617 19.298132 -0.002494 0.002504 0.005897 df S 6.720139 24.748257 17.162562 0.003052 0.001902 -0.004251 df Au 18.743406 18.796666 13.097770 0.001616 -0.001258 -0.002700 df C 7.103760 16.108801 4.683261 -0.000219 0.000556 0.000337 df C 14.606831 8.402216 4.391801 -0.000246 -0.000189 0.000112 df C 6.888200 16.571737 21.163218 -0.000570 0.000169 -0.000241 df C 13.512993 8.178432 21.180882 0.000501 0.000262 0.000217 df C 3.822850 23.799636 18.852116 0.000375 -0.001224 0.001061 df C 4.618809 25.029676 7.541803 0.001896 0.001260 -0.000043 df C 13.908600 18.679362 3.043202 0.001101 0.000369 0.000638 df C 15.146009 23.063609 22.856388 0.000558 -0.000417 0.000283 df C 11.323552 29.215851 20.674395 -0.000158 -0.000360 -0.000073 df C 22.122243 30.175882 21.461919 0.000065 0.000353 -0.000382 df C 22.917358 31.229197 5.731920 0.000100 0.000071 0.000071 df C 12.064954 28.341821 4.554127 -0.000317 0.000404 -0.000110 df C 20.557863 24.396927 3.558796 0.000105 0.000054 -0.000381 df C 30.699717 29.069440 8.093260 -0.000184 0.000109 0.000004 df C 30.911196 28.494954 19.201302 -0.001712 -0.000531 -0.001558 df C 23.304750 20.025780 23.200177 -0.001489 0.000145 -0.000682 df C 30.918657 19.535620 21.249089 0.000276 0.000750 -0.000721 df C 26.190758 10.249872 21.978159 -0.000306 0.000460 0.000262 df C 27.271556 9.221191 5.441064 -0.000009 -0.000094 -0.000170 df C 29.984940 19.640138 4.802017 0.000195 0.000617 0.000366 df C 23.248963 14.863683 4.076886 0.000343 -0.000370 0.000516 df C 19.098591 3.613098 7.827387 0.000168 -0.001419 0.000133 df C 23.860831 3.967603 18.617158 0.000936 -0.000331 -0.000079 df C 20.528201 13.469520 24.250773 -0.004130 0.000310 0.001216 df H 6.308495 14.542671 3.578565 0.000113 -0.000304 -0.000170 df H 8.860010 16.764088 3.810472 0.000114 0.000138 -0.000201 df H 5.743586 17.669416 4.778806 -0.000082 -0.000466 -0.000141 df H 13.284205 7.354066 3.185706 0.000311 -0.000232 -0.000089 df H 16.471897 7.493685 4.364779 0.000339 0.000256 -0.000076 df H 14.796061 10.349364 3.719133 -0.000283 0.000159 -0.000082 df H 8.734413 16.441951 22.088698 0.000025 -0.000220 0.000037 df H 5.501075 15.388343 22.153681 -0.000276 0.000040 -0.000155 df H 6.266387 18.549978 21.160593 0.000279 -0.000214 0.000011 df H 15.217618 6.996699 21.212535 0.000276 0.000293 -0.000030 df H 11.951994 7.208682 22.143484 0.000235 -0.000403 -0.000294 df H 13.916285 9.994997 22.083423 -0.000593 -0.000283 -0.000003 df H 4.196677 23.951979 20.885690 0.000351 -0.000288 0.000617 df H 3.265026 21.868042 18.370082 -0.000189 0.000858 -0.000051 df H 2.327052 25.137619 18.321783 0.000191 0.001224 0.000765 df H 2.561364 24.911027 7.788423 -0.000490 -0.001053 -0.000746 df H 5.068061 25.136072 5.522343 0.000392 -0.000066 0.000293 df H 5.366693 26.679129 8.535363 -0.001277 -0.000621 0.000387 df H 12.847675 17.210838 4.043632 -0.000717 0.000112 -0.000365 df H 15.875559 18.055134 2.852183 -0.000526 -0.000383 0.001054 df H 13.083098 19.037507 1.173337 0.000728 0.000234 -0.000216 df H 15.995473 24.263803 21.398285 0.000502 -0.000467 -0.000276 df H 16.649883 22.152920 23.955874 -0.000051 0.000161 0.000380 df H 13.936804 24.188400 24.108616 0.000047 0.000588 -0.000647 df H 12.545973 28.111784 21.922788 -0.000077 0.000363 0.000007 df H 9.457769 28.321371 20.543924 0.000019 -0.000370 0.000230 df H 11.126596 31.149022 21.397955 -0.000565 -0.000238 -0.000116 df H 21.679538 31.968060 22.408091 0.000351 -0.000010 -0.000061 df H 24.152490 29.782465 21.607161 -0.000296 -0.000225 0.000064 df H 21.057177 28.628294 22.330687 -0.000601 0.000004 0.000282 df H 22.643123 33.216027 5.197121 -0.000011 0.000208 0.000178 df H 22.104691 30.006917 4.274455 -0.000501 0.000283 -0.000171 df H 24.937284 30.820579 5.942536 -0.000241 -0.000087 0.000007 df H 10.252676 27.332878 4.509309 0.000110 -0.000418 -0.000065 df H 13.527405 27.148539 3.707637 0.000016 0.000221 -0.000134 df H 11.903375 30.134530 3.523228 -0.000538 -0.000077 0.000233 df H 20.528644 24.255891 1.488518 -0.000348 -0.000214 0.000026 df H 20.909389 26.347926 4.136157 0.000162 0.000395 -0.000243 df H 18.744890 23.774287 4.338739 -0.000088 0.000225 0.000163 df H 30.295037 29.235349 6.068986 0.000068 -0.000207 0.000323 df H 32.740310 29.278353 8.408527 0.000824 -0.001004 -0.000490 df H 29.661362 30.501215 9.164700 0.001328 -0.000409 0.000348 df H 30.136472 30.071142 18.111935 0.001177 -0.000367 -0.000118 df H 32.985614 28.525622 19.142079 0.000692 -0.001392 0.000886 df H 30.280769 28.602307 21.171899 -0.000174 -0.000108 -0.000064 df H 21.654311 18.780494 23.298391 0.000406 -0.000098 -0.000736 df H 23.929811 20.534334 25.112102 -0.000835 -0.000356 0.000306 df H 24.816470 19.065761 22.160197 0.000640 0.000073 -0.000060 df H 31.133618 21.594679 21.172020 -0.000620 0.000045 -0.000187 df H 32.639873 18.670575 22.021792 0.000516 0.000401 0.000121 df H 29.287247 19.035240 22.421048 -0.000043 -0.000312 0.000089 df H 25.111517 8.508227 22.311182 0.000405 0.000073 0.000003 df H 24.993167 11.883251 22.370755 -0.000472 -0.000026 -0.000164 df H 27.877076 10.282267 23.185828 0.000072 0.000341 -0.000015 df H 26.577935 7.273068 5.569918 0.000212 0.000149 -0.000061 df H 29.099308 9.267814 4.461746 0.000135 0.000290 -0.000009 df H 25.889518 10.382335 4.432197 0.000000 0.000038 -0.000005 df H 29.956041 21.712562 4.725058 -0.000547 0.000264 0.000007 df H 28.176039 18.899266 4.122061 0.000003 -0.000197 -0.000201 df H 31.541030 18.910853 3.639367 0.000086 0.000441 -0.000207 df H 24.596200 14.496836 5.611100 0.000407 -0.000302 -0.000020 df H 23.058678 16.916972 3.850918 0.000546 0.000309 0.001187 df H 23.897801 14.010911 2.299679 0.000177 0.000518 -0.000279 df H 17.242985 4.493227 8.090582 0.000307 0.000414 -0.000753 df H 19.235872 1.923047 9.017727 -0.000624 0.000456 0.000526 df H 19.400187 3.104394 5.839739 0.000659 -0.000333 0.000468 df H 25.130063 5.602177 18.673273 -0.000650 0.000472 0.001058 df H 24.628615 2.545228 17.321690 0.000505 0.000807 -0.000142 df H 23.626798 3.143461 20.505850 0.000109 -0.000798 -0.000415 df H 22.297588 14.545416 24.246335 -0.000310 -0.000055 -0.000175 df H 20.828044 11.648390 25.191228 0.000584 -0.000031 -0.000095 df H 19.046792 14.533062 25.236646 0.000030 -0.000357 0.000331 df binding energy -20.7421845Ha -564.42380eV -13016.177kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.1769416Ha Electrostatic = 2.1847373Ha Exchange-correlation = 7.3250019Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3809044Ha ===================== Total DFT-D energy = -18978.9245946Ha Total Energy Binding E Time Iter Ef -18978.924595Ha -20.7421845Ha 21.3m 15 Df binding energy extrapolated to T=0K -20.7421845 Ha -564.42380 eV Evaluating last optimization step: Predicted energy change = -0.002610 Ha Actual energy change = -0.003648 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.226041 10.418431 9.330103 2 S 7.006814 10.859395 11.340847 3 Au 8.621528 10.729140 4.479252 4 S 7.366017 11.461696 2.558316 5 Au 9.454262 12.950829 6.931232 6 Au 11.711740 14.105149 8.418925 7 Au 7.014364 13.400143 5.458059 8 Au 7.598532 8.064989 6.905547 9 Au 5.406261 9.415306 8.264590 10 Au 8.497743 5.719401 5.462061 11 Au 12.200088 11.804816 7.031946 12 Au 14.222056 10.720955 8.485983 13 Au 11.701269 14.090701 5.586503 14 Au 14.312525 10.628659 5.619532 15 Au 7.153014 11.045093 6.855410 16 S 3.713576 8.197955 9.454092 17 S 16.191362 9.902293 4.282389 18 Au 12.697989 8.831109 7.063463 19 Au 10.899845 11.081550 9.402280 20 S 11.789011 12.118670 11.401145 21 Au 11.397867 10.903591 4.566049 22 S 12.228537 11.805863 2.475738 23 Au 12.645554 6.363162 8.492876 24 S 11.333439 16.287137 4.671846 25 S 11.297900 16.167884 9.575925 26 Au 10.406685 7.011805 6.972345 27 S 14.407768 5.433886 9.874615 28 Au 12.753151 6.381508 5.685336 29 S 14.706472 5.464530 4.597396 30 S 16.170203 9.753640 9.514240 31 Au 8.427135 5.719160 8.319847 32 S 6.665600 4.547782 9.449861 33 S 7.075759 4.387171 4.045427 34 S 6.748814 15.403787 4.162599 35 Au 10.053982 8.397430 9.396816 36 S 10.266817 6.794913 11.138590 37 Au 10.098495 8.399461 4.544484 38 S 10.632669 7.198113 2.545742 39 Au 6.944891 13.386068 8.272441 40 Au 5.524506 9.298672 5.474571 41 S 4.009193 7.922351 4.193049 42 S 6.671472 15.568380 9.237969 43 Au 5.202740 6.378327 9.480227 44 Au 5.559097 6.179673 4.075331 45 Au 8.980318 15.841732 9.469826 46 Au 9.060048 15.803615 4.308631 47 Au 15.293117 7.605137 9.694361 48 Au 15.391387 7.700981 4.416502 49 Au 10.917924 5.170956 3.720815 50 S 11.454971 3.065273 4.627696 51 Au 11.304650 3.044763 6.967738 52 Au 10.611161 4.693774 10.191499 53 S 10.956295 2.585265 9.239821 54 Au 13.774639 13.015904 3.813637 55 S 15.814312 13.680795 4.816120 56 Au 15.725653 13.720484 7.155994 57 Au 13.698838 12.968261 10.320595 58 S 15.839938 13.454196 9.479220 59 Au 5.326077 11.613472 3.725084 60 S 3.156923 11.678002 4.650538 61 Au 3.472426 12.165289 6.930595 62 Au 5.267506 11.941210 10.212132 63 S 3.556144 13.096214 9.082037 64 Au 9.918583 9.946767 6.931041 65 C 3.759148 8.524410 2.478275 66 C 7.729602 4.446261 2.324041 67 C 3.645079 8.769385 11.199093 68 C 7.150768 4.327840 11.208440 69 C 2.022965 12.594225 9.976110 70 C 2.444169 13.245134 3.990950 71 C 7.360114 9.884693 1.610393 72 C 8.014923 12.204736 12.095079 73 C 5.992166 15.460362 10.940419 74 C 11.706587 15.968389 11.357158 75 C 12.127344 16.525779 3.033202 76 C 6.384499 14.997846 2.409940 77 C 10.878753 12.910298 1.883234 78 C 16.245591 15.382885 4.282769 79 C 16.357501 15.078880 10.160891 80 C 12.332343 10.597186 12.277005 81 C 16.361448 10.337805 11.244534 82 C 13.859552 5.423999 11.630341 83 C 14.431486 4.879644 2.879287 84 C 15.867347 10.393113 2.541118 85 C 12.302821 7.865522 2.157395 86 C 10.106539 1.911969 4.142075 87 C 12.626608 2.099565 9.851776 88 C 10.863056 7.127763 12.832957 89 H 3.338312 7.695650 1.893695 90 H 4.688515 8.871173 2.016415 91 H 3.039375 9.350252 2.528835 92 H 7.029699 3.891604 1.685803 93 H 8.716553 3.965487 2.309742 94 H 7.829738 5.476648 1.968081 95 H 4.622052 8.700706 11.688836 96 H 2.911043 8.143161 11.723223 97 H 3.316029 9.816226 11.197704 98 H 8.052817 3.702493 11.225190 99 H 6.324723 3.814670 11.717827 100 H 7.364181 5.289124 11.686044 101 H 2.220786 12.674842 11.052231 102 H 1.727777 11.572069 9.721029 103 H 1.231423 13.302255 9.695470 104 H 1.355415 13.182348 4.121456 105 H 2.681902 13.301437 2.922298 106 H 2.839932 14.117987 4.516719 107 H 6.798697 9.107583 2.139798 108 H 8.400984 9.554365 1.509310 109 H 6.923277 10.074215 0.620903 110 H 8.464440 12.839851 11.323485 111 H 8.810739 11.722820 12.676903 112 H 7.375039 12.799950 12.757730 113 H 6.639043 14.876116 11.601040 114 H 5.004836 14.987024 10.871376 115 H 5.887941 16.483353 11.323310 116 H 11.472317 16.916769 11.857851 117 H 12.780947 15.760202 11.434017 118 H 11.142978 15.149441 11.816891 119 H 11.982225 17.577165 2.750198 120 H 11.697299 15.878977 2.261944 121 H 13.196242 16.309548 3.144655 122 H 5.425483 14.463936 2.386223 123 H 7.158395 14.366388 1.961997 124 H 6.298995 15.946507 1.864412 125 H 10.863291 12.835665 0.787690 126 H 11.064772 13.942722 2.188760 127 H 9.919369 12.580811 2.295962 128 H 16.031443 15.470680 3.211569 129 H 17.325426 15.493437 4.449601 130 H 15.696117 16.140548 4.849751 131 H 15.947534 15.912963 9.584423 132 H 17.455235 15.095109 10.129552 133 H 16.023893 15.135689 11.203687 134 H 11.458968 9.938209 12.328978 135 H 12.663111 10.866301 13.288752 136 H 13.132310 10.089166 11.726671 137 H 16.475201 11.427412 11.203750 138 H 17.272277 9.880043 11.653431 139 H 15.498143 10.073015 11.864708 140 H 13.288443 4.502360 11.806569 141 H 13.225814 6.288346 11.838094 142 H 14.751913 5.441141 12.269412 143 H 14.064437 3.848742 2.947473 144 H 15.398690 4.904316 2.361054 145 H 13.700143 5.494095 2.345418 146 H 15.852054 11.489793 2.500393 147 H 14.910118 10.001061 2.181301 148 H 16.690794 10.007192 1.925870 149 H 13.015748 7.671395 2.969266 150 H 12.202127 8.952076 2.037818 151 H 12.646172 7.414255 1.216938 152 H 9.124595 2.377713 4.281352 153 H 10.179185 1.017633 4.771975 154 H 10.266137 1.642774 3.090257 155 H 13.298257 2.964544 9.881471 156 H 13.032902 1.346877 9.166243 157 H 12.502763 1.663448 10.851228 158 H 11.799375 7.697103 12.830608 159 H 11.021726 6.164062 13.330624 160 H 10.079128 7.690565 13.354658 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004116 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2319 primitive internals Geometry optimization: predicted energy change is -0.002571 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.199347 Norm of Displacement of Cartesian Coordinates: 1.212540 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 45 -18978.9245946 -0.0036477 0.012859 0.351589 Step 45 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.364773E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.128586E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.351589E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.540556Ha -20.3581458Ha 1.47E-02 21.4m 1 Ef -18978.540432Ha -20.3580223Ha 1.15E-02 21.4m 2 Ef -18978.548365Ha -20.3659550Ha 2.59E-03 21.4m 3 Ef -18978.547689Ha -20.3652790Ha 1.13E-03 21.4m 4 Ef -18978.547554Ha -20.3651441Ha 6.37E-04 21.4m 5 Ef -18978.547520Ha -20.3651100Ha 2.86E-04 21.5m 6 Ef -18978.547532Ha -20.3651218Ha 9.61E-05 21.5m 7 Ef -18978.547544Ha -20.3651344Ha 4.95E-05 21.5m 8 Ef -18978.547553Ha -20.3651426Ha 2.51E-05 21.5m 9 Ef -18978.547554Ha -20.3651444Ha 1.38E-05 21.5m 10 Ef -18978.547555Ha -20.3651453Ha 7.69E-06 21.6m 11 Ef -18978.547555Ha -20.3651451Ha 3.69E-06 21.6m 12 Ef -18978.547555Ha -20.3651448Ha 2.12E-06 21.6m 13 Ef -18978.547555Ha -20.3651445Ha 1.15E-06 21.6m 14 Ef -18978.547555Ha -20.3651445Ha 6.31E-07 21.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16415Ha -4.467eV Energy of Lowest Unoccupied Molecular Orbital: -0.12040Ha -3.276eV 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 15.547250 19.683897 17.634444 0.004208 0.001877 0.001586 df S 13.224225 20.511661 21.432259 0.000635 -0.001950 -0.005756 df Au 16.289400 20.277296 8.465060 0.000464 -0.005659 -0.002047 df S 13.925424 21.661683 4.825552 -0.001869 0.003641 0.001028 df Au 17.871311 24.469935 13.095322 -0.001154 0.005184 -0.000685 df Au 22.138315 26.654935 15.901395 0.004979 -0.000028 0.000763 df Au 13.260202 25.319856 10.315355 -0.003288 -0.001109 0.000771 df Au 14.364924 15.237611 13.056987 -0.005269 -0.002423 -0.001525 df Au 10.227924 17.790813 15.634040 -0.003512 -0.000693 -0.001083 df Au 16.059640 10.805477 10.328008 -0.000540 -0.004086 -0.000915 df Au 23.058584 22.304881 13.284073 -0.007094 -0.003054 -0.001391 df Au 26.877271 20.256545 16.034302 -0.000080 0.005520 0.001097 df Au 22.111232 26.621758 10.548950 0.002344 0.000413 -0.000366 df Au 27.053805 20.058473 10.608468 0.003224 0.002451 -0.000236 df Au 13.522432 20.869276 12.957331 0.006641 0.000452 0.001105 df S 7.028405 15.501497 17.891862 0.001467 -0.000170 -0.000623 df S 30.604052 18.678894 8.084495 0.000819 -0.000875 -0.000416 df Au 23.998480 16.681814 13.351139 0.006367 0.000273 -0.000627 df Au 20.605989 20.939809 17.762882 0.000553 -0.002798 0.001275 df S 22.294397 22.907103 21.533821 0.000335 0.000358 0.000368 df Au 21.540424 20.602491 8.624779 0.000427 0.004743 0.002253 df S 23.111947 22.309874 4.674108 -0.000306 -0.003535 -0.000461 df Au 23.905527 12.022748 16.062785 0.001871 -0.001328 -0.000569 df S 21.412571 30.769161 8.815173 -0.000401 -0.000023 -0.000167 df S 21.360195 30.559378 18.078040 -0.002520 -0.000523 -0.000718 df Au 19.672064 13.245071 13.181621 -0.004747 0.004381 0.001471 df S 27.236215 10.264259 18.673371 -0.002173 0.000519 -0.000892 df Au 24.115978 12.041808 10.769623 -0.002288 0.000506 0.001638 df S 27.813470 10.290787 8.736286 -0.001586 0.001079 -0.002558 df S 30.555488 18.428694 17.986222 -0.001894 -0.002479 -0.000428 df Au 15.934443 10.809527 15.732536 0.004735 -0.000956 0.002334 df S 12.609756 8.607075 17.884953 -0.001562 0.001404 -0.001260 df S 13.386467 8.278026 7.646294 -0.000490 0.000454 0.001506 df S 12.748574 29.101095 7.862615 0.001122 -0.000975 -0.000737 df Au 19.005201 15.871253 17.759218 -0.008172 -0.003550 -0.000296 df S 19.410297 12.839161 21.046707 0.015823 0.002400 -0.003551 df Au 19.072029 15.870380 8.581349 0.002204 0.000629 -0.001978 df S 20.047714 13.594439 4.792735 0.001787 0.000054 0.002175 df Au 13.135141 25.298983 15.630510 -0.005286 0.000243 -0.000526 df Au 10.445557 17.563242 10.356573 -0.002233 0.002448 0.004599 df S 7.583672 14.950307 7.943941 0.002093 -0.000055 -0.002441 df S 12.618125 29.433167 17.436936 0.002490 -0.000210 -0.000035 df Au 9.843164 12.063805 17.938742 -0.000989 -0.000637 0.000747 df Au 10.515955 11.661696 7.712140 -0.000564 -0.000940 -0.000734 df Au 16.980543 29.947271 17.875643 -0.000256 0.001149 0.000548 df Au 17.116608 29.855149 8.133749 -0.000419 0.000186 -0.000257 df Au 28.887961 14.373241 18.320251 0.001062 -0.000005 0.000895 df Au 29.109641 14.514930 8.369743 -0.000639 0.000226 0.001154 df Au 20.626712 9.765097 7.005826 -0.003503 -0.001704 -0.001369 df S 21.668343 5.789886 8.714132 -0.000890 0.003288 -0.000281 df Au 21.393772 5.769503 13.135982 0.005331 -0.003206 0.000579 df Au 20.177708 8.909156 19.213658 -0.003799 -0.001146 0.000899 df S 20.735784 4.904817 17.431506 -0.002702 0.001645 0.000101 df Au 26.036584 24.589803 7.204744 -0.000578 0.000853 -0.000805 df S 29.878681 25.864426 9.108912 -0.001554 -0.002619 0.000976 df Au 29.733931 25.944239 13.531302 0.005030 0.004234 0.000876 df Au 25.937149 24.490283 19.525118 0.000259 0.002202 0.001370 df S 29.971976 25.460382 17.924841 -0.002324 -0.005560 -0.000704 df Au 10.067328 22.056526 7.011263 0.000734 0.001874 -0.000567 df S 5.956325 22.295761 8.725837 0.000430 -0.000382 0.000227 df Au 6.487453 23.062247 13.072998 -0.001800 -0.003100 0.000984 df Au 9.882402 22.496016 19.320903 -0.003312 0.000777 0.007117 df S 6.599064 24.638876 17.212438 0.003115 0.001755 -0.003910 df Au 18.747168 18.792670 13.096964 0.001615 -0.001322 -0.002467 df C 7.100747 16.076074 4.701364 0.000070 -0.000079 0.000027 df C 14.627460 8.385637 4.395503 0.000122 -0.000182 0.000046 df C 6.926164 16.592582 21.187378 -0.000243 0.000445 -0.000285 df C 13.544928 8.209628 21.205374 0.000122 0.000003 0.000112 df C 3.689200 23.531317 18.778886 0.000043 -0.000320 0.000939 df C 4.684469 25.325695 7.565944 0.000379 0.000700 0.000270 df C 13.852161 18.696345 3.008031 0.000608 0.000149 0.000099 df C 15.060334 23.074002 22.909345 0.000575 -0.000188 0.000428 df C 11.336302 29.260360 20.656055 -0.000008 -0.000041 -0.000023 df C 22.134438 30.199293 21.445165 -0.000116 0.000096 -0.000205 df C 22.911354 31.200326 5.714517 0.000024 0.000050 0.000055 df C 12.054492 28.309782 4.557366 -0.000460 -0.000269 0.000050 df C 20.566586 24.405938 3.561371 -0.000034 0.000019 -0.000255 df C 30.662293 29.088826 8.105291 -0.000045 -0.000054 -0.000029 df C 30.981744 28.508254 19.246121 -0.000787 -0.000321 -0.000603 df C 23.331202 20.054435 23.223160 -0.000478 0.000030 -0.000683 df C 30.890748 19.535736 21.258341 0.000150 0.000713 -0.000530 df C 26.188556 10.248154 21.987084 -0.000379 0.000280 0.000190 df C 27.291621 9.168598 5.495857 -0.000074 -0.000091 0.000051 df C 29.988984 19.570750 4.784546 0.000240 0.000441 0.000183 df C 23.178370 14.869860 3.986209 0.000270 -0.000177 0.000087 df C 19.123967 3.606193 7.803597 0.000019 -0.000925 0.000173 df C 23.856711 3.924242 18.630555 0.000746 0.000115 0.000550 df C 20.578932 13.490534 24.229565 -0.005050 -0.000346 0.001687 df H 6.302210 14.506543 3.604665 0.000156 -0.000260 -0.000068 df H 8.854467 16.728570 3.822545 0.000152 0.000076 -0.000125 df H 5.740942 17.637836 4.797274 -0.000240 -0.000412 -0.000041 df H 13.303792 7.337774 3.190287 0.000260 -0.000230 -0.000012 df H 16.490254 7.473132 4.373862 0.000258 0.000265 0.000016 df H 14.821933 10.330938 3.719496 -0.000229 0.000103 -0.000107 df H 8.779491 16.465246 22.098469 0.000019 -0.000199 0.000032 df H 5.547196 15.413690 22.194231 -0.000187 0.000135 -0.000128 df H 6.305045 18.571472 21.182746 0.000188 -0.000078 -0.000042 df H 15.245997 7.022862 21.233529 0.000303 0.000314 -0.000019 df H 11.987990 7.252417 22.186897 0.000234 -0.000429 -0.000200 df H 13.961978 10.031704 22.092539 -0.000545 -0.000029 0.000088 df H 4.001486 23.604349 20.826173 0.000323 -0.000349 0.000002 df H 3.208669 21.604935 18.197720 -0.000434 0.000553 -0.000305 df H 2.162435 24.838432 18.263072 0.000074 0.000724 0.000850 df H 2.624349 25.259994 7.805187 -0.000437 -0.000321 -0.000962 df H 5.143090 25.487662 5.552035 0.000460 0.000032 0.000154 df H 5.475347 26.922919 8.613044 -0.001157 -0.000489 0.000501 df H 12.770054 17.239028 4.001541 -0.000850 0.000090 -0.000451 df H 15.806970 18.038537 2.797843 -0.000257 -0.000520 0.000765 df H 13.021950 19.085401 1.146085 0.000688 0.000144 -0.000396 df H 15.889747 24.321477 21.480084 0.000387 -0.000305 0.000089 df H 16.577203 22.177746 24.002596 -0.000204 0.000145 0.000381 df H 13.815550 24.144749 24.174351 -0.000152 0.000605 -0.000375 df H 12.554884 28.160240 21.912254 0.000099 0.000321 0.000061 df H 9.466733 28.373663 20.531276 0.000133 -0.000272 0.000038 df H 11.149825 31.201180 21.362989 -0.000506 -0.000011 -0.000156 df H 21.685708 31.995523 22.381996 0.000254 0.000207 -0.000055 df H 24.166208 29.812610 21.589889 -0.000216 -0.000255 0.000027 df H 21.074954 28.652831 22.320548 -0.000438 0.000220 0.000136 df H 22.636459 33.182609 5.164178 0.000041 0.000099 0.000127 df H 22.099613 29.966589 4.266449 -0.000478 0.000152 -0.000144 df H 24.931846 30.794247 5.925715 -0.000190 -0.000095 -0.000067 df H 10.238958 27.306097 4.524111 0.000051 -0.000370 -0.000019 df H 13.512544 27.105530 3.718912 0.000071 0.000226 -0.000137 df H 11.896624 30.093881 3.510539 -0.000533 -0.000029 0.000134 df H 20.541695 24.274318 1.490564 -0.000240 -0.000228 0.000054 df H 20.923053 26.353033 4.147405 0.000257 0.000439 -0.000253 df H 18.751448 23.784489 4.336366 -0.000001 0.000295 0.000176 df H 30.260890 29.251323 6.079730 0.000004 -0.000227 0.000210 df H 32.698676 29.322336 8.427363 0.000694 -0.000999 -0.000504 df H 29.602859 30.506047 9.176004 0.001331 -0.000426 0.000511 df H 30.199991 30.102214 18.188199 0.001215 -0.000449 -0.000232 df H 33.054794 28.533059 19.160214 0.000521 -0.001135 0.000830 df H 30.376958 28.587474 21.226041 -0.000052 -0.000023 -0.000011 df H 21.683627 18.806075 23.341096 0.000259 -0.000186 -0.000765 df H 23.958145 20.592841 25.126311 -0.000835 -0.000240 0.000275 df H 24.844079 19.086215 22.194529 0.000532 0.000174 0.000177 df H 31.114523 21.594389 21.183271 -0.000626 0.000226 -0.000075 df H 32.601222 18.664753 22.045728 0.000295 0.000492 -0.000117 df H 29.247685 19.042811 22.416678 -0.000079 -0.000280 0.000088 df H 25.105743 8.508083 22.318426 0.000349 0.000104 0.000053 df H 24.990470 11.882842 22.372076 -0.000637 0.000049 -0.000247 df H 27.868386 10.282315 23.203052 -0.000121 0.000374 -0.000072 df H 26.592759 7.222994 5.635676 0.000201 0.000045 -0.000048 df H 29.118711 9.204751 4.514533 0.000140 0.000253 -0.000076 df H 25.911752 10.327373 4.481093 0.000074 -0.000062 0.000009 df H 29.959109 21.641819 4.685620 -0.000461 0.000035 -0.000045 df H 28.180854 18.821087 4.112595 0.000045 -0.000188 -0.000211 df H 31.546666 18.830322 3.631427 0.000119 0.000453 -0.000098 df H 24.558832 14.527361 5.495745 0.000261 -0.000237 -0.000099 df H 22.963356 16.918414 3.740838 0.000350 0.000248 0.000999 df H 23.793082 14.003849 2.203853 -0.000198 0.000659 -0.000248 df H 17.265001 4.473551 8.083302 0.000320 0.000317 -0.000752 df H 19.282563 1.912194 8.985931 -0.000385 0.000515 0.000632 df H 19.415045 3.106773 5.811314 0.000682 -0.000359 0.000214 df H 25.171382 5.522717 18.683784 -0.000280 0.000263 0.001120 df H 24.598367 2.466724 17.358949 0.000449 0.000816 -0.000222 df H 23.576915 3.128231 20.525454 -0.000101 -0.000804 -0.000171 df H 22.333015 14.592259 24.198204 0.000025 0.000214 -0.000296 df H 20.915498 11.677171 25.171070 0.000772 0.000198 -0.000239 df H 19.095302 14.537399 25.230991 -0.000044 -0.000254 0.000445 df binding energy -20.7460498Ha -564.52898eV -13018.603kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.0361680Ha Electrostatic = 2.0482336Ha Exchange-correlation = 7.3168676Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3809053Ha ===================== Total DFT-D energy = -18978.9284599Ha Total Energy Binding E Time Iter Ef -18978.928460Ha -20.7460498Ha 21.7m 16 Df binding energy extrapolated to T=0K -20.7460498 Ha -564.52898 eV Evaluating last optimization step: Predicted energy change = -0.002571 Ha Actual energy change = -0.003865 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.227250 10.416270 9.331746 2 S 6.997959 10.854304 11.341463 3 Au 8.619979 10.730283 4.479517 4 S 7.369017 11.462869 2.553572 5 Au 9.457091 12.948932 6.929746 6 Au 11.715092 14.105184 8.414656 7 Au 7.016997 13.398691 5.458651 8 Au 7.601590 8.063396 6.909460 9 Au 5.412384 9.414493 8.273178 10 Au 8.498396 5.718012 5.465346 11 Au 12.202077 11.803235 7.029629 12 Au 14.222840 10.719302 8.484987 13 Au 11.700760 14.087628 5.582264 14 Au 14.316257 10.614487 5.613760 15 Au 7.155763 11.043545 6.856724 16 S 3.719272 8.203039 9.467966 17 S 16.194967 9.884445 4.278130 18 Au 12.699449 8.827636 7.065119 19 Au 10.904220 11.080870 9.399713 20 S 11.797687 12.121917 11.395207 21 Au 11.398702 10.902369 4.564036 22 S 12.230316 11.805877 2.473431 23 Au 12.650260 6.362164 8.500060 24 S 11.331045 16.282339 4.664789 25 S 11.303329 16.171327 9.566487 26 Au 10.410008 7.008990 6.975414 27 S 14.412784 5.431612 9.881522 28 Au 12.761626 6.372250 5.699039 29 S 14.718254 5.445650 4.623043 30 S 16.169268 9.752045 9.517899 31 Au 8.432144 5.720155 8.325299 32 S 6.672795 4.554668 9.464310 33 S 7.083813 4.380543 4.046245 34 S 6.746255 15.399636 4.160717 35 Au 10.057119 8.398705 9.397774 36 S 10.271487 6.794191 11.137438 37 Au 10.092483 8.398244 4.541054 38 S 10.608793 7.193868 2.536206 39 Au 6.950817 13.387645 8.271310 40 Au 5.527551 9.294067 5.480462 41 S 4.013106 7.911362 4.203753 42 S 6.677224 15.575361 9.227229 43 Au 5.208778 6.383891 9.492773 44 Au 5.564804 6.171104 4.081089 45 Au 8.985716 15.847413 9.459383 46 Au 9.057719 15.798665 4.304195 47 Au 15.286851 7.605992 9.694660 48 Au 15.404159 7.680970 4.429077 49 Au 10.915186 5.167467 3.707323 50 S 11.466393 3.063876 4.611320 51 Au 11.321097 3.053089 6.951262 52 Au 10.677583 4.714522 10.167430 53 S 10.972905 2.595518 9.224356 54 Au 13.777967 13.012363 3.812586 55 S 15.811117 13.686865 4.820229 56 Au 15.734519 13.729100 7.160457 57 Au 13.725348 12.959699 10.332247 58 S 15.860487 13.473054 9.485418 59 Au 5.327401 11.671811 3.710201 60 S 3.151951 11.798409 4.617514 61 Au 3.433012 12.204016 6.917932 62 Au 5.229542 11.904379 10.224181 63 S 3.492074 13.038332 9.108430 64 Au 9.920574 9.944652 6.930615 65 C 3.757554 8.507092 2.487855 66 C 7.740518 4.437488 2.326000 67 C 3.665168 8.780417 11.211878 68 C 7.167667 4.344348 11.221401 69 C 1.952241 12.452237 9.937359 70 C 2.478914 13.401781 4.003725 71 C 7.330248 9.893680 1.591781 72 C 7.969586 12.210236 12.123103 73 C 5.998913 15.483916 10.930713 74 C 11.713040 15.980778 11.348293 75 C 12.124166 16.510501 3.023992 76 C 6.378963 14.980892 2.411654 77 C 10.883369 12.915066 1.884597 78 C 16.225787 15.393144 4.289135 79 C 16.394833 15.085918 10.184608 80 C 12.346341 10.612350 12.289167 81 C 16.346680 10.337866 11.249429 82 C 13.858387 5.423090 11.635064 83 C 14.442104 4.851813 2.908282 84 C 15.869487 10.356395 2.531873 85 C 12.265465 7.868791 2.109411 86 C 10.119968 1.908315 4.129486 87 C 12.624428 2.076619 9.858865 88 C 10.889902 7.138883 12.821734 89 H 3.334986 7.676532 1.907507 90 H 4.685582 8.852378 2.022804 91 H 3.037976 9.333541 2.538608 92 H 7.040063 3.882983 1.688227 93 H 8.726266 3.954611 2.314548 94 H 7.843429 5.466897 1.968272 95 H 4.645906 8.713033 11.694006 96 H 2.935450 8.156573 11.744681 97 H 3.336486 9.827600 11.209426 98 H 8.067834 3.716339 11.236299 99 H 6.343771 3.837814 11.740800 100 H 7.388360 5.308549 11.690868 101 H 2.117495 12.490884 11.020736 102 H 1.697954 11.432839 9.629819 103 H 1.144311 13.143932 9.664402 104 H 1.388745 13.367013 4.130327 105 H 2.721606 13.487490 2.938010 106 H 2.897429 14.246995 4.557826 107 H 6.757622 9.122501 2.117524 108 H 8.364689 9.545583 1.480555 109 H 6.890919 10.099560 0.606482 110 H 8.408492 12.870371 11.366771 111 H 8.772278 11.735958 12.701627 112 H 7.310874 12.776851 12.792516 113 H 6.643759 14.901757 11.595465 114 H 5.009579 15.014696 10.864683 115 H 5.900233 16.510953 11.304807 116 H 11.475583 16.931302 11.844042 117 H 12.788206 15.776154 11.424877 118 H 11.152385 15.162425 11.811526 119 H 11.978698 17.559481 2.732765 120 H 11.694612 15.857636 2.257708 121 H 13.193365 16.295614 3.135753 122 H 5.418223 14.449764 2.394056 123 H 7.150530 14.343629 1.967963 124 H 6.295422 15.924996 1.857697 125 H 10.870197 12.845416 0.788773 126 H 11.072003 13.945424 2.194712 127 H 9.922839 12.586210 2.294706 128 H 16.013373 15.479134 3.217254 129 H 17.303394 15.516712 4.459568 130 H 15.665158 16.143105 4.855732 131 H 15.981147 15.929406 9.624781 132 H 17.491844 15.099045 10.139149 133 H 16.074794 15.127840 11.232337 134 H 11.474481 9.951746 12.351576 135 H 12.678105 10.897262 13.296271 136 H 13.146921 10.099990 11.744839 137 H 16.465097 11.427259 11.209704 138 H 17.251824 9.876962 11.666097 139 H 15.477208 10.077022 11.862395 140 H 13.285387 4.502284 11.810403 141 H 13.224387 6.288129 11.838793 142 H 14.747315 5.441167 12.278526 143 H 14.072282 3.822244 2.982272 144 H 15.408958 4.870945 2.388988 145 H 13.711909 5.465011 2.371292 146 H 15.853678 11.452358 2.479523 147 H 14.912666 9.959690 2.176292 148 H 16.693777 9.964577 1.921668 149 H 12.995974 7.687548 2.908223 150 H 12.151685 8.952839 1.979566 151 H 12.590757 7.410518 1.166229 152 H 9.136245 2.367301 4.277499 153 H 10.203893 1.011889 4.755150 154 H 10.273999 1.644034 3.075215 155 H 13.320122 2.922496 9.887033 156 H 13.016895 1.305334 9.185960 157 H 12.476366 1.655389 10.861603 158 H 11.818123 7.721891 12.805138 159 H 11.068005 6.179293 13.319957 160 H 10.104799 7.692861 13.351665 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002908 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.358983 Norm of Displacement of Cartesian Coordinates: 1.552514 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 46 -18978.9284599 -0.0038653 0.004217 0.419622 Step 46 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.386531E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.421655E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.419622E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.538848Ha -20.3564381Ha 1.48E-02 21.8m 1 Ef -18978.544710Ha -20.3623001Ha 1.15E-02 21.8m 2 Ef -18978.552654Ha -20.3702440Ha 2.65E-03 21.8m 3 Ef -18978.551937Ha -20.3695273Ha 1.18E-03 21.9m 4 Ef -18978.551794Ha -20.3693839Ha 6.69E-04 21.9m 5 Ef -18978.551750Ha -20.3693397Ha 2.79E-04 21.9m 6 Ef -18978.551761Ha -20.3693506Ha 1.04E-04 21.9m 7 Ef -18978.551770Ha -20.3693604Ha 5.81E-05 21.9m 8 Ef -18978.551779Ha -20.3693694Ha 2.87E-05 22.0m 9 Ef -18978.551781Ha -20.3693710Ha 1.59E-05 22.0m 10 Ef -18978.551782Ha -20.3693716Ha 9.29E-06 22.0m 11 Ef -18978.551781Ha -20.3693711Ha 4.71E-06 22.0m 12 Ef -18978.551781Ha -20.3693707Ha 2.52E-06 22.0m 13 Ef -18978.551780Ha -20.3693703Ha 1.19E-06 22.1m 14 Ef -18978.551780Ha -20.3693703Ha 6.84E-07 22.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16422Ha -4.469eV Energy of Lowest Unoccupied Molecular Orbital: -0.12027Ha -3.273eV 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 15.534843 19.684991 17.636924 0.004168 0.000645 0.000715 df S 13.212684 20.525434 21.442991 0.001373 -0.001889 -0.004921 df Au 16.278332 20.269319 8.467004 0.000169 -0.005424 -0.001350 df S 13.952271 21.634582 4.796930 -0.001101 0.003241 0.001330 df Au 17.871528 24.459329 13.093011 -0.001178 0.005302 -0.000720 df Au 22.140960 26.644881 15.895998 0.004653 0.000002 0.000533 df Au 13.264976 25.319358 10.315628 -0.003378 -0.001141 0.000876 df Au 14.363980 15.236679 13.065388 -0.005326 -0.002489 -0.001573 df Au 10.236613 17.791600 15.657688 -0.003640 -0.000643 -0.000615 df Au 16.048698 10.810597 10.329412 -0.000913 -0.003917 -0.000831 df Au 23.056878 22.292110 13.284018 -0.007584 -0.002920 -0.000728 df Au 26.865743 20.241675 16.043503 -0.000375 0.005156 0.001327 df Au 22.102108 26.606998 10.543768 0.001764 0.000662 -0.000105 df Au 27.048557 20.013416 10.604217 0.003500 0.001916 -0.000665 df Au 13.521875 20.867275 12.957386 0.006819 0.000283 0.000760 df S 7.033917 15.519386 17.934443 0.001475 0.000042 -0.000952 df S 30.593792 18.641138 8.072671 0.000719 -0.000747 -0.000494 df Au 23.990548 16.665011 13.364407 0.006378 0.000422 -0.000666 df Au 20.604917 20.939111 17.757504 0.000790 -0.002316 0.000578 df S 22.305304 22.924953 21.512924 -0.001301 0.000458 0.000264 df Au 21.541268 20.587675 8.621711 0.000789 0.004962 0.002357 df S 23.120356 22.294007 4.668376 -0.000372 -0.002780 -0.000706 df Au 23.915395 12.011803 16.092411 0.001959 -0.002264 0.000478 df S 21.399954 30.753763 8.810712 -0.000844 0.000033 0.000184 df S 21.368451 30.556069 18.061690 -0.002437 -0.000412 -0.000511 df Au 19.670415 13.233755 13.190261 -0.005667 0.004019 0.001679 df S 27.254058 10.242410 18.694980 -0.002223 0.001032 -0.000884 df Au 24.133197 12.009845 10.814677 -0.002041 0.000516 0.002899 df S 27.848590 10.243103 8.819002 -0.001019 0.000640 -0.002221 df S 30.538408 18.412903 18.011350 -0.001328 -0.003430 -0.000585 df Au 15.936868 10.810376 15.742091 0.004953 -0.000899 0.002705 df S 12.621354 8.633049 17.927372 -0.002059 0.001630 -0.001438 df S 13.389347 8.280880 7.633079 -0.000341 0.000396 0.001143 df S 12.739782 29.095348 7.854388 0.001228 -0.001265 -0.000642 df Au 18.980811 15.873362 17.766275 -0.008760 -0.002870 -0.000184 df S 19.360836 12.848470 21.064269 0.016337 0.001801 -0.004486 df Au 19.047537 15.859804 8.575563 0.001498 0.001219 -0.001910 df S 19.978526 13.572560 4.772192 0.002404 -0.000102 0.001318 df Au 13.142461 25.302015 15.627739 -0.004216 0.000572 -0.001110 df Au 10.446847 17.560938 10.367422 -0.001473 0.001169 0.005061 df S 7.580806 14.950829 7.961105 0.002034 -0.000492 -0.002679 df S 12.623580 29.447198 17.408424 0.002662 0.000448 0.000161 df Au 9.850270 12.083935 17.975503 -0.001101 -0.000528 0.000853 df Au 10.516217 11.665167 7.712198 -0.000718 -0.000824 -0.000461 df Au 16.986703 29.952064 17.855293 -0.000361 0.001193 0.000268 df Au 17.106843 29.843815 8.126911 -0.000299 0.000172 -0.000321 df Au 28.855397 14.365292 18.323139 0.000291 -0.000020 0.000672 df Au 29.134065 14.468228 8.409933 -0.000229 0.000190 0.001087 df Au 20.621455 9.751259 6.979456 -0.004284 -0.002178 -0.001809 df S 21.704895 5.786996 8.688952 -0.000811 0.002254 0.000015 df Au 21.413089 5.799417 13.106953 0.005276 -0.002313 0.000428 df Au 20.311504 8.990736 19.159485 -0.000513 -0.000001 -0.000221 df S 20.737350 4.958274 17.404804 -0.003074 0.001102 0.000482 df Au 26.061632 24.553328 7.194132 0.000440 0.000483 -0.001545 df S 29.875300 25.867846 9.117055 -0.002001 -0.002209 0.001157 df Au 29.747722 25.971392 13.538212 0.005193 0.003340 -0.000012 df Au 25.990129 24.483959 19.548721 0.001445 0.000098 0.002192 df S 30.010211 25.528478 17.937242 -0.002547 -0.002778 -0.001438 df Au 10.093823 22.147941 6.961902 0.001075 0.003667 -0.001634 df S 5.990118 22.527530 8.667013 0.001133 -0.000078 0.000002 df Au 6.428360 23.141407 13.045259 -0.003826 -0.001971 0.000970 df Au 9.821118 22.449296 19.346640 -0.003819 0.000081 0.008035 df S 6.470725 24.507321 17.254954 0.003647 0.001176 -0.003153 df Au 18.744013 18.783982 13.097686 0.001654 -0.001432 -0.002203 df C 7.077852 16.084019 4.724765 0.000309 -0.000577 -0.000279 df C 14.632039 8.380747 4.383306 0.000433 -0.000072 -0.000115 df C 6.965330 16.589567 21.238935 0.000099 0.000330 -0.000242 df C 13.616022 8.270152 21.234621 0.000266 -0.000362 -0.000155 df C 3.566482 23.191043 18.659329 -0.000334 0.000807 0.000143 df C 4.840175 25.651619 7.638601 -0.001054 -0.000474 0.000022 df C 13.808789 18.682004 2.961425 0.000243 -0.000177 -0.000338 df C 14.989059 23.111326 22.943906 -0.000159 0.000159 0.001098 df C 11.323174 29.284561 20.620345 0.000096 -0.000002 -0.000024 df C 22.148390 30.207384 21.428050 -0.000180 -0.000316 0.000039 df C 22.896455 31.171958 5.706239 -0.000174 -0.000138 -0.000066 df C 12.046484 28.292852 4.551539 -0.000553 -0.000602 0.000203 df C 20.583054 24.402984 3.566362 -0.000291 -0.000016 0.000147 df C 30.597629 29.104829 8.114792 0.000340 -0.000427 -0.000291 df C 31.070104 28.536537 19.312382 0.000384 0.000164 0.000861 df C 23.350036 20.116906 23.273028 0.000930 -0.000461 -0.000499 df C 30.819830 19.515239 21.291649 -0.000094 0.000516 -0.000131 df C 26.204782 10.229454 22.007465 -0.000104 0.000322 0.000026 df C 27.324877 9.108713 5.583322 -0.000019 -0.000090 0.000312 df C 29.954361 19.498723 4.768337 0.000101 0.000419 -0.000135 df C 23.070493 14.861607 3.857475 0.000263 0.000078 -0.000393 df C 19.179396 3.589105 7.772581 0.000016 -0.000124 0.000260 df C 23.822205 3.881146 18.605036 0.000484 0.000557 0.000975 df C 20.675473 13.570013 24.174681 -0.005664 -0.000885 0.002615 df H 6.267636 14.520291 3.629412 0.000259 -0.000160 -0.000004 df H 8.826981 16.734495 3.838182 -0.000130 -0.000028 0.000109 df H 5.724358 17.651405 4.834851 -0.000328 -0.000228 -0.000010 df H 13.299818 7.340435 3.180924 0.000214 -0.000243 0.000069 df H 16.487192 7.453744 4.364350 0.000085 0.000292 0.000071 df H 14.841546 10.322818 3.703871 -0.000170 -0.000081 -0.000134 df H 8.827163 16.455261 22.130668 -0.000112 -0.000195 0.000058 df H 5.597619 15.403823 22.253180 -0.000096 0.000110 -0.000014 df H 6.344638 18.569001 21.254711 0.000087 0.000130 -0.000057 df H 15.306285 7.068110 21.243227 0.000336 0.000437 -0.000028 df H 12.072230 7.342812 22.264351 0.000172 -0.000404 -0.000072 df H 14.072413 10.100440 22.087536 -0.000396 0.000310 0.000149 df H 3.794130 23.184727 20.718881 0.000212 -0.000654 -0.000288 df H 3.211501 21.269084 17.976637 -0.000626 0.000060 -0.000485 df H 1.992361 24.435652 18.136011 0.000026 0.000258 0.000983 df H 2.783406 25.669723 7.901912 -0.000091 -0.000207 -0.000898 df H 5.290423 25.888080 5.630333 0.000666 0.000408 0.000388 df H 5.715355 27.166449 8.746168 -0.000832 0.000328 0.001222 df H 12.716941 17.237960 3.962039 -0.000853 0.000345 -0.000551 df H 15.750605 17.996202 2.718167 -0.000114 -0.000584 0.000454 df H 12.957830 19.097449 1.114318 0.000549 0.000063 -0.000620 df H 15.781204 24.398991 21.528701 0.000273 -0.000154 -0.000000 df H 16.529751 22.232679 24.017696 -0.000448 -0.000130 0.000261 df H 13.721376 24.128153 24.229407 -0.000045 0.000401 -0.000483 df H 12.524166 28.171526 21.882345 0.000111 0.000245 0.000032 df H 9.446264 28.415047 20.482500 0.000111 -0.000316 -0.000035 df H 11.152047 31.227254 21.326698 -0.000393 0.000112 -0.000226 df H 21.685665 32.003024 22.360081 0.000114 0.000363 -0.000115 df H 24.183477 29.835955 21.568174 -0.000150 -0.000280 -0.000043 df H 21.101972 28.655192 22.306220 -0.000226 0.000499 -0.000070 df H 22.615193 33.149259 5.141345 0.000041 0.000067 0.000012 df H 22.091194 29.926447 4.265663 -0.000299 0.000193 -0.000046 df H 24.918575 30.773863 5.917875 -0.000159 -0.000123 -0.000150 df H 10.223492 27.302599 4.522317 -0.000066 -0.000332 0.000091 df H 13.496810 27.073262 3.721996 0.000069 0.000239 -0.000144 df H 11.902992 30.071102 3.492087 -0.000527 0.000017 -0.000082 df H 20.566845 24.288961 1.494253 -0.000085 -0.000215 -0.000058 df H 20.944724 26.342808 4.168293 0.000320 0.000151 -0.000399 df H 18.764425 23.781085 4.331444 0.000110 0.000413 0.000210 df H 30.216025 29.252132 6.083825 -0.000114 -0.000241 0.000132 df H 32.621993 29.392884 8.462812 0.000490 -0.001014 -0.000504 df H 29.486314 30.495018 9.169786 0.001228 -0.000345 0.000902 df H 30.274070 30.160501 18.312206 0.001235 -0.000551 -0.000552 df H 33.140236 28.552758 19.179238 0.000315 -0.000902 0.000706 df H 30.508339 28.560640 21.306260 0.000154 -0.000287 0.000064 df H 21.702447 18.872175 23.437369 -0.000044 -0.000475 -0.000835 df H 23.989778 20.713132 25.154840 -0.000821 -0.000032 0.000376 df H 24.856771 19.123824 22.262859 0.000251 0.000484 0.000452 df H 31.062706 21.572469 21.224975 -0.000609 0.000313 0.000051 df H 32.506342 18.630007 22.111104 -0.000023 0.000620 -0.000320 df H 29.152185 19.036363 22.419084 -0.000071 -0.000217 0.000115 df H 25.112064 8.494819 22.339074 0.000144 0.000107 0.000111 df H 25.012648 11.868763 22.388507 -0.000743 0.000088 -0.000410 df H 27.879096 10.261807 23.230507 -0.000382 0.000500 0.000007 df H 26.618912 7.166340 5.731203 0.000196 0.000014 0.000024 df H 29.151071 9.134529 4.600067 0.000099 0.000212 -0.000097 df H 25.947478 10.268698 4.565283 0.000007 0.000022 -0.000030 df H 29.926192 21.568902 4.650341 -0.000358 -0.000015 0.000020 df H 28.141601 18.743022 4.116876 0.000056 -0.000190 -0.000090 df H 31.505444 18.745566 3.615219 0.000122 0.000475 0.000093 df H 24.494762 14.564188 5.334527 0.000148 -0.000257 -0.000164 df H 22.818735 16.900044 3.567503 0.000062 0.000221 0.000679 df H 23.640958 13.961588 2.077514 -0.000585 0.000743 -0.000254 df H 17.310578 4.426921 8.075074 0.000348 0.000128 -0.000685 df H 19.372818 1.883277 8.932989 -0.000172 0.000490 0.000662 df H 19.462234 3.112800 5.772699 0.000749 -0.000469 -0.000055 df H 25.205416 5.421558 18.614145 -0.000114 0.000014 0.000834 df H 24.490177 2.364105 17.361671 0.000483 0.000760 -0.000552 df H 23.517256 3.140616 20.518160 -0.000507 -0.000756 -0.000163 df H 22.409686 14.696980 24.052534 0.000263 0.000673 -0.000215 df H 21.071779 11.778597 25.133717 0.000699 0.000401 -0.000458 df H 19.217571 14.616148 25.214681 -0.000119 -0.000238 0.000268 df binding energy -20.7504501Ha -564.64872eV -13021.364kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.9920606Ha Electrostatic = 2.0052208Ha Exchange-correlation = 7.3115471Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3810798Ha ===================== Total DFT-D energy = -18978.9328601Ha Total Energy Binding E Time Iter Ef -18978.932860Ha -20.7504501Ha 22.2m 16 Df binding energy extrapolated to T=0K -20.7504501 Ha -564.64872 eV Evaluating last optimization step: Predicted energy change = -0.002908 Ha Actual energy change = -0.004400 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.220685 10.416849 9.333058 2 S 6.991851 10.861592 11.347142 3 Au 8.614122 10.726062 4.480545 4 S 7.383224 11.448528 2.538426 5 Au 9.457206 12.943320 6.928523 6 Au 11.716491 14.099864 8.411800 7 Au 7.019523 13.398427 5.458795 8 Au 7.601091 8.062903 6.913906 9 Au 5.416982 9.414909 8.285692 10 Au 8.492605 5.720721 5.466089 11 Au 12.201174 11.796477 7.029600 12 Au 14.216739 10.711433 8.489856 13 Au 11.695932 14.079817 5.579522 14 Au 14.313480 10.590644 5.611510 15 Au 7.155468 11.042486 6.856753 16 S 3.722189 8.212505 9.490499 17 S 16.189537 9.864466 4.271873 18 Au 12.695251 8.818744 7.072140 19 Au 10.903652 11.080500 9.396866 20 S 11.803458 12.131363 11.384149 21 Au 11.399148 10.894529 4.562413 22 S 12.234765 11.797480 2.470398 23 Au 12.655482 6.356372 8.515737 24 S 11.324368 16.274190 4.662428 25 S 11.307698 16.169575 9.557835 26 Au 10.409135 7.003002 6.979986 27 S 14.422226 5.420050 9.892957 28 Au 12.770738 6.355336 5.722881 29 S 14.736839 5.420417 4.666815 30 S 16.160230 9.743688 9.531196 31 Au 8.433428 5.720605 8.330356 32 S 6.678933 4.568413 9.486757 33 S 7.085338 4.382053 4.039252 34 S 6.741603 15.396595 4.156363 35 Au 10.044213 8.399822 9.401508 36 S 10.245313 6.799118 11.146731 37 Au 10.079523 8.392647 4.537992 38 S 10.572181 7.182289 2.525335 39 Au 6.954691 13.389250 8.269843 40 Au 5.528234 9.292848 5.486203 41 S 4.011590 7.911638 4.212836 42 S 6.680111 15.582786 9.212141 43 Au 5.212539 6.394543 9.512227 44 Au 5.564942 6.172941 4.081119 45 Au 8.988976 15.849950 9.448614 46 Au 9.052551 15.792667 4.300576 47 Au 15.269619 7.601785 9.696188 48 Au 15.417083 7.656257 4.450345 49 Au 10.912404 5.160144 3.693369 50 S 11.485736 3.062346 4.597995 51 Au 11.331319 3.068920 6.935901 52 Au 10.748385 4.757693 10.138763 53 S 10.973733 2.623806 9.210226 54 Au 13.791222 12.993061 3.806970 55 S 15.809328 13.688674 4.824538 56 Au 15.741816 13.743469 7.164113 57 Au 13.753384 12.956353 10.344738 58 S 15.880720 13.509089 9.491980 59 Au 5.341421 11.720185 3.684080 60 S 3.169834 11.921055 4.586386 61 Au 3.401742 12.245905 6.903254 62 Au 5.197112 11.879656 10.237801 63 S 3.424160 12.968716 9.130928 64 Au 9.918905 9.940055 6.930997 65 C 3.745438 8.511296 2.500238 66 C 7.742941 4.434900 2.319546 67 C 3.685894 8.778821 11.239160 68 C 7.205289 4.376376 11.236878 69 C 1.887301 12.272171 9.874092 70 C 2.561310 13.574252 4.042174 71 C 7.307296 9.886091 1.567119 72 C 7.931868 12.229987 12.141392 73 C 5.991966 15.496723 10.911817 74 C 11.720423 15.985059 11.339236 75 C 12.116282 16.495490 3.019612 76 C 6.374725 14.971933 2.408571 77 C 10.892083 12.913503 1.887237 78 C 16.191568 15.401612 4.294163 79 C 16.441591 15.100885 10.219673 80 C 12.356307 10.645408 12.315556 81 C 16.309152 10.327020 11.267056 82 C 13.866973 5.413194 11.645849 83 C 14.459702 4.820124 2.954567 84 C 15.851165 10.318280 2.523295 85 C 12.208379 7.864424 2.041288 86 C 10.149299 1.899273 4.113073 87 C 12.606168 2.053814 9.845361 88 C 10.940989 7.180942 12.792690 89 H 3.316690 7.683807 1.920602 90 H 4.671037 8.855513 2.031078 91 H 3.029200 9.340721 2.558493 92 H 7.037960 3.884391 1.683272 93 H 8.724646 3.944352 2.309515 94 H 7.853808 5.462600 1.960004 95 H 4.671134 8.707749 11.711045 96 H 2.962132 8.151352 11.775876 97 H 3.357438 9.826292 11.247509 98 H 8.099737 3.740283 11.241432 99 H 6.388349 3.885649 11.781787 100 H 7.446800 5.344923 11.688221 101 H 2.007767 12.268829 10.963959 102 H 1.699453 11.255114 9.512827 103 H 1.054312 12.930790 9.597164 104 H 1.472915 13.583833 4.181512 105 H 2.799571 13.699382 2.979444 106 H 3.024436 14.375865 4.628273 107 H 6.729516 9.121936 2.096621 108 H 8.334861 9.523180 1.438392 109 H 6.856988 10.105935 0.589672 110 H 8.351054 12.911390 11.392498 111 H 8.747167 11.765027 12.709617 112 H 7.261039 12.768069 12.821650 113 H 6.627503 14.907730 11.579638 114 H 4.998748 15.036595 10.838872 115 H 5.901409 16.524751 11.285603 116 H 11.475560 16.935271 11.832445 117 H 12.797345 15.788507 11.413386 118 H 11.166683 15.163675 11.803943 119 H 11.967445 17.541832 2.720682 120 H 11.690157 15.836394 2.257291 121 H 13.186342 16.284827 3.131605 122 H 5.410039 14.447913 2.393107 123 H 7.142204 14.326553 1.969595 124 H 6.298792 15.912942 1.847933 125 H 10.883505 12.853165 0.790725 126 H 11.083470 13.940014 2.205766 127 H 9.929706 12.584408 2.292102 128 H 15.989632 15.479562 3.219421 129 H 17.262815 15.554044 4.478327 130 H 15.603486 16.137269 4.852442 131 H 16.020348 15.960250 9.690402 132 H 17.537057 15.109469 10.149216 133 H 16.144318 15.113640 11.274787 134 H 11.484440 9.986725 12.402521 135 H 12.694844 10.960917 13.311368 136 H 13.153637 10.119892 11.780998 137 H 16.437676 11.415659 11.231773 138 H 17.201615 9.858575 11.700692 139 H 15.426672 10.073609 11.863668 140 H 13.288732 4.495264 11.821329 141 H 13.236123 6.280679 11.847488 142 H 14.752982 5.430315 12.293055 143 H 14.086122 3.792264 3.032822 144 H 15.426082 4.833784 2.434251 145 H 13.730814 5.433961 2.415844 146 H 15.836259 11.413771 2.460854 147 H 14.891894 9.918380 2.178557 148 H 16.671963 9.919726 1.913091 149 H 12.962070 7.707036 2.822910 150 H 12.075155 8.943118 1.887841 151 H 12.510256 7.388154 1.099373 152 H 9.160363 2.342626 4.273145 153 H 10.251654 0.996587 4.727134 154 H 10.298971 1.647223 3.054781 155 H 13.338132 2.868965 9.850182 156 H 12.959643 1.251031 9.187401 157 H 12.444796 1.661942 10.857743 158 H 11.858695 7.777307 12.728053 159 H 11.150705 6.232965 13.300190 160 H 10.169501 7.734532 13.343035 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003043 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.500647 Norm of Displacement of Cartesian Coordinates: 1.722173 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 47 -18978.9328601 -0.0044002 0.004106 0.435707 Step 47 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.440024E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.410581E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.435707E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.538509Ha -20.3560994Ha 1.49E-02 22.2m 1 Ef -18978.549160Ha -20.3667501Ha 1.16E-02 22.3m 2 Ef -18978.557106Ha -20.3746959Ha 2.65E-03 22.3m 3 Ef -18978.556374Ha -20.3739636Ha 1.23E-03 22.3m 4 Ef -18978.556223Ha -20.3738131Ha 6.98E-04 22.3m 5 Ef -18978.556173Ha -20.3737632Ha 2.78E-04 22.3m 6 Ef -18978.556184Ha -20.3737743Ha 1.09E-04 22.4m 7 Ef -18978.556193Ha -20.3737829Ha 6.07E-05 22.4m 8 Ef -18978.556201Ha -20.3737909Ha 3.02E-05 22.4m 9 Ef -18978.556202Ha -20.3737923Ha 1.63E-05 22.4m 10 Ef -18978.556203Ha -20.3737928Ha 9.61E-06 22.4m 11 Ef -18978.556202Ha -20.3737924Ha 5.01E-06 22.5m 12 Ef -18978.556202Ha -20.3737920Ha 2.66E-06 22.5m 13 Ef -18978.556202Ha -20.3737916Ha 1.19E-06 22.5m 14 Ef -18978.556202Ha -20.3737915Ha 6.91E-07 22.5m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16447Ha -4.476eV Energy of Lowest Unoccupied Molecular Orbital: -0.12020Ha -3.271eV 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 15.504297 19.689986 17.641397 0.004099 -0.000714 -0.000111 df S 13.206911 20.560538 21.466353 0.001959 -0.001735 -0.004011 df Au 16.259179 20.253948 8.473652 -0.000319 -0.005323 -0.000847 df S 13.994815 21.584247 4.757983 -0.000248 0.002320 0.001607 df Au 17.862848 24.442876 13.097350 -0.001233 0.005366 -0.000804 df Au 22.134191 26.626282 15.901770 0.004535 -0.000167 0.000549 df Au 13.266663 25.320790 10.318796 -0.003347 -0.001127 0.001318 df Au 14.356331 15.237542 13.074363 -0.005259 -0.002483 -0.001653 df Au 10.239135 17.790346 15.685497 -0.003674 -0.000554 -0.000219 df Au 16.029036 10.824429 10.325178 -0.001234 -0.003656 -0.000745 df Au 23.047372 22.273191 13.293499 -0.007864 -0.002793 0.000176 df Au 26.841089 20.219936 16.066334 -0.000726 0.005103 0.001595 df Au 22.083572 26.587043 10.549033 0.001255 0.000886 0.000059 df Au 27.032207 19.961732 10.614764 0.003621 0.001103 -0.000727 df Au 13.513092 20.865370 12.957523 0.006889 -0.000004 0.000329 df S 7.031949 15.536016 17.985281 0.001367 0.000372 -0.001199 df S 30.573936 18.604047 8.075778 0.000574 -0.000574 -0.000558 df Au 23.971529 16.643230 13.387649 0.006468 0.000600 -0.000692 df Au 20.588760 20.938602 17.757677 0.001326 -0.001140 -0.000068 df S 22.302141 22.953438 21.489041 -0.002323 0.000255 -0.000084 df Au 21.536776 20.567354 8.624259 0.001212 0.005085 0.002438 df S 23.111867 22.276453 4.663855 -0.000289 -0.001920 -0.000899 df Au 23.924491 11.996592 16.129325 0.002080 -0.002893 0.000896 df S 21.379395 30.737555 8.827003 -0.001421 -0.000014 0.000438 df S 21.366003 30.542716 18.058227 -0.002087 -0.000350 -0.000391 df Au 19.661771 13.218962 13.201070 -0.007106 0.003657 0.001486 df S 27.279441 10.206263 18.715251 -0.001286 0.001511 -0.000611 df Au 24.150354 11.972125 10.871148 -0.001835 0.000527 0.004116 df S 27.890515 10.192182 8.921974 -0.000388 0.000089 -0.001697 df S 30.507532 18.390865 18.053527 -0.000844 -0.004406 -0.000725 df Au 15.932861 10.807707 15.747392 0.005455 -0.000999 0.003195 df S 12.629634 8.662241 17.973193 -0.002167 0.002043 -0.001684 df S 13.385511 8.299409 7.604145 -0.000005 0.000205 0.000670 df S 12.727907 29.093625 7.847785 0.001442 -0.001423 -0.000672 df Au 18.917200 15.868498 17.778848 -0.009340 -0.001576 0.000281 df S 19.232292 12.867044 21.110723 0.014869 0.000903 -0.005675 df Au 19.013822 15.845130 8.574896 0.000758 0.001823 -0.001717 df S 19.900186 13.545665 4.757821 0.003103 -0.000389 0.000665 df Au 13.140387 25.302865 15.629294 -0.003494 0.000769 -0.001257 df Au 10.443233 17.564169 10.377978 -0.000931 0.000529 0.005014 df S 7.570312 14.968656 7.974218 0.002044 -0.000467 -0.002792 df S 12.615806 29.458535 17.379876 0.002618 0.000789 0.000153 df Au 9.851018 12.103542 18.015042 -0.001275 -0.000456 0.001007 df Au 10.511387 11.687579 7.698077 -0.000836 -0.000615 -0.000172 df Au 16.980459 29.947723 17.847950 -0.000451 0.001192 0.000025 df Au 17.091466 29.836060 8.134845 -0.000234 0.000114 -0.000434 df Au 28.812865 14.348790 18.325101 -0.000543 -0.000094 0.000082 df Au 29.155971 14.420868 8.467034 0.000005 0.000177 0.000762 df Au 20.607867 9.739458 6.965321 -0.005161 -0.002360 -0.002167 df S 21.733690 5.791590 8.684065 -0.000862 0.001529 0.000419 df Au 21.389981 5.832359 13.094364 0.005823 -0.001986 0.000492 df Au 20.332565 9.077235 19.137203 0.000967 0.000484 -0.000768 df S 20.685857 5.028459 17.394950 -0.003467 0.000908 0.001487 df Au 26.059703 24.524138 7.183645 0.001078 0.000552 -0.001990 df S 29.848182 25.878581 9.110195 -0.002561 -0.001931 0.001320 df Au 29.737699 25.991808 13.528450 0.005138 0.002443 -0.000730 df Au 26.023345 24.477834 19.555635 0.001985 -0.001700 0.002548 df S 30.031861 25.571628 17.928470 -0.002535 -0.000015 -0.001969 df Au 10.137351 22.204796 6.900470 0.000872 0.004791 -0.002522 df S 6.057817 22.718920 8.618608 0.002146 -0.000494 0.000815 df Au 6.405704 23.184721 13.016780 -0.005670 -0.001282 0.001006 df Au 9.778817 22.426236 19.370022 -0.003979 0.000244 0.008590 df S 6.362741 24.366535 17.273323 0.004065 0.000716 -0.003320 df Au 18.732779 18.772378 13.102879 0.001698 -0.001566 -0.002073 df C 7.043886 16.126848 4.751153 0.000304 -0.000894 -0.000406 df C 14.633942 8.395299 4.357694 0.000666 0.000089 -0.000224 df C 7.000270 16.564544 21.304890 0.000234 -0.000065 -0.000108 df C 13.686239 8.331018 21.264885 0.000577 -0.000745 -0.000475 df C 3.496118 22.843518 18.532319 -0.000930 0.001648 -0.000291 df C 5.069551 25.936509 7.719717 -0.002626 -0.001485 -0.000388 df C 13.792719 18.634349 2.925173 0.000123 -0.000508 -0.000741 df C 14.954450 23.169535 22.951308 -0.000643 0.000425 0.001240 df C 11.279118 29.303847 20.577550 0.000167 -0.000028 0.000008 df C 22.149562 30.204898 21.424259 -0.000153 -0.000580 0.000220 df C 22.875586 31.155753 5.721581 -0.000316 -0.000349 -0.000154 df C 12.054969 28.294178 4.539942 -0.000646 -0.000537 0.000284 df C 20.578558 24.394429 3.575649 -0.000536 -0.000109 0.000565 df C 30.499156 29.128475 8.107923 0.001124 -0.000769 -0.000404 df C 31.157641 28.530476 19.354681 0.001312 0.000425 0.001657 df C 23.342871 20.208128 23.347201 0.002001 -0.001165 0.000032 df C 30.718900 19.482414 21.344626 -0.000232 0.000228 0.000289 df C 26.241075 10.178253 22.030647 0.000379 0.000553 -0.000049 df C 27.376952 9.050157 5.687064 0.000168 -0.000022 0.000470 df C 29.917727 19.419424 4.764310 -0.000116 0.000158 -0.000481 df C 22.951453 14.844638 3.739887 0.000071 0.000528 -0.000514 df C 19.243468 3.571798 7.736408 0.000163 0.000535 0.000489 df C 23.757201 3.878912 18.547312 0.000819 0.000963 0.000446 df C 20.852292 13.707403 24.042674 -0.004187 -0.000241 0.003075 df H 6.215649 14.576455 3.651066 0.000341 -0.000101 0.000007 df H 8.788265 16.776556 3.856374 -0.000372 -0.000066 0.000294 df H 5.701137 17.702237 4.886568 -0.000315 -0.000041 0.000012 df H 13.290658 7.371319 3.153407 0.000162 -0.000259 0.000114 df H 16.477757 7.446141 4.341423 -0.000049 0.000257 0.000128 df H 14.866942 10.335262 3.680914 -0.000122 -0.000250 -0.000134 df H 8.872191 16.418815 22.172863 -0.000219 -0.000204 0.000087 df H 5.646415 15.363623 22.319774 -0.000020 0.000047 0.000080 df H 6.378651 18.543194 21.355413 0.000022 0.000244 -0.000057 df H 15.357254 7.102562 21.251947 0.000402 0.000579 -0.000074 df H 12.154051 7.444015 22.345759 0.000292 -0.000166 0.000176 df H 14.195059 10.164885 22.081387 -0.000159 0.000603 0.000185 df H 3.643494 22.793636 20.598971 0.000653 -0.000707 -0.000162 df H 3.290816 20.921916 17.787044 -0.000522 -0.000177 -0.000856 df H 1.869915 23.999945 17.971990 0.000015 -0.000168 0.000738 df H 3.025871 26.073024 8.035010 0.000177 0.000181 -0.000428 df H 5.496963 26.230732 5.713875 0.000921 0.000880 0.000560 df H 6.063947 27.351048 8.863162 0.000016 0.000510 0.001368 df H 12.710714 17.199900 3.949098 -0.000793 0.000631 -0.000612 df H 15.725629 17.937778 2.642480 -0.000023 -0.000471 0.000353 df H 12.906436 19.060577 1.097518 0.000344 0.000118 -0.000651 df H 15.698815 24.482318 21.532882 0.000279 -0.000149 -0.000067 df H 16.527906 22.311946 23.994235 -0.000606 -0.000336 0.000139 df H 13.684351 24.145688 24.265287 -0.000100 0.000075 -0.000544 df H 12.449445 28.168672 21.848739 0.000079 0.000237 -0.000008 df H 9.391624 28.461410 20.413486 0.000004 -0.000403 -0.000075 df H 11.128145 31.246272 21.289553 -0.000285 0.000133 -0.000222 df H 21.664623 31.995942 22.354246 -0.000004 0.000412 -0.000148 df H 24.189107 29.857174 21.560692 -0.000122 -0.000266 -0.000128 df H 21.121674 28.641227 22.302452 -0.000121 0.000692 -0.000183 df H 22.582891 33.129044 5.148132 0.000005 0.000092 -0.000102 df H 22.081971 29.900506 4.283949 -0.000121 0.000317 0.000041 df H 24.900032 30.770635 5.935060 -0.000121 -0.000150 -0.000184 df H 10.222985 27.321738 4.497010 -0.000130 -0.000258 0.000178 df H 13.500358 27.059222 3.724432 0.000052 0.000201 -0.000137 df H 11.937713 30.071475 3.475410 -0.000505 0.000039 -0.000230 df H 20.575116 24.306851 1.502011 0.000065 -0.000127 -0.000205 df H 20.937736 26.325583 4.202112 0.000401 -0.000197 -0.000583 df H 18.757185 23.762842 4.324995 0.000220 0.000455 0.000301 df H 30.148602 29.254221 6.069404 -0.000258 -0.000193 0.000089 df H 32.505705 29.484360 8.491948 0.000304 -0.000882 -0.000456 df H 29.322492 30.486660 9.134266 0.000757 -0.000428 0.000951 df H 30.342954 30.188807 18.428521 0.001299 -0.000710 -0.000608 df H 33.222460 28.536193 19.156840 0.000267 -0.000752 0.000748 df H 30.653168 28.492437 21.363456 0.000082 -0.000595 -0.000074 df H 21.687458 18.985206 23.585574 -0.000464 -0.000897 -0.001044 df H 24.013103 20.880778 25.192357 -0.000683 0.000307 0.000463 df H 24.829685 19.166297 22.359937 0.000030 0.000891 0.000557 df H 30.987959 21.537222 21.290559 -0.000549 0.000367 0.000126 df H 32.371709 18.576980 22.207380 -0.000465 0.000738 -0.000301 df H 29.018867 19.022802 22.428941 -0.000011 -0.000027 0.000064 df H 25.136138 8.449096 22.355474 -0.000195 0.000004 0.000151 df H 25.059959 11.821421 22.425587 -0.000894 0.000251 -0.000412 df H 27.914583 10.198406 23.254735 -0.000617 0.000697 0.000157 df H 26.662963 7.110960 5.836419 0.000207 0.000040 0.000041 df H 29.205989 9.067228 4.709047 0.000082 0.000171 -0.000119 df H 26.005868 10.213088 4.662775 -0.000049 0.000079 -0.000046 df H 29.896482 21.488455 4.621716 -0.000251 0.000002 0.000094 df H 28.100659 18.660620 4.130431 0.000194 -0.000155 0.000017 df H 31.463034 18.646805 3.616669 0.000176 0.000476 0.000249 df H 24.410899 14.605131 5.191541 -0.000003 -0.000396 -0.000226 df H 22.659566 16.867654 3.388061 -0.000264 0.000049 0.000217 df H 23.491329 13.896677 1.975097 -0.000769 0.000707 -0.000410 df H 17.359209 4.366422 8.061381 0.000262 0.000043 -0.000631 df H 19.477712 1.845454 8.858661 -0.000034 0.000420 0.000447 df H 19.525628 3.136187 5.726757 0.000812 -0.000648 -0.000211 df H 25.196170 5.366517 18.478215 -0.000190 -0.000385 0.000524 df H 24.335079 2.302615 17.332347 0.000059 0.000749 -0.000625 df H 23.475546 3.202984 20.487009 -0.000782 -0.000640 -0.000461 df H 22.568005 14.821110 23.720091 0.000035 0.000666 0.000459 df H 21.324895 11.954877 25.038868 0.000471 0.000114 -0.000796 df H 19.492548 14.804426 25.161190 -0.000482 -0.000206 0.000008 df binding energy -20.7556961Ha -564.79147eV -13024.656kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.1095396Ha Electrostatic = 2.1192249Ha Exchange-correlation = 7.3106009Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3819045Ha ===================== Total DFT-D energy = -18978.9381061Ha Total Energy Binding E Time Iter Ef -18978.938106Ha -20.7556961Ha 22.6m 16 Df binding energy extrapolated to T=0K -20.7556961 Ha -564.79147 eV Evaluating last optimization step: Predicted energy change = -0.003043 Ha Actual energy change = -0.005246 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.204521 10.419492 9.335425 2 S 6.988796 10.880168 11.359505 3 Au 8.603987 10.717928 4.484063 4 S 7.405737 11.421892 2.517816 5 Au 9.452612 12.934613 6.930819 6 Au 11.712910 14.090022 8.414854 7 Au 7.020416 13.399185 5.460472 8 Au 7.597043 8.063360 6.918655 9 Au 5.418317 9.414246 8.300407 10 Au 8.482200 5.728041 5.463849 11 Au 12.196144 11.786465 7.034617 12 Au 14.203692 10.699930 8.501938 13 Au 11.686123 14.069257 5.582308 14 Au 14.304828 10.563293 5.617091 15 Au 7.150820 11.041478 6.856826 16 S 3.721147 8.221306 9.517401 17 S 16.179030 9.844838 4.273518 18 Au 12.685187 8.807218 7.084439 19 Au 10.895103 11.080231 9.396958 20 S 11.801785 12.146437 11.371511 21 Au 11.396771 10.883775 4.563761 22 S 12.230273 11.788191 2.468006 23 Au 12.660295 6.348323 8.535271 24 S 11.313488 16.265613 4.671049 25 S 11.306402 16.162509 9.556002 26 Au 10.404561 6.995173 6.985706 27 S 14.435659 5.400922 9.903684 28 Au 12.779817 6.335376 5.752764 29 S 14.759025 5.393470 4.721305 30 S 16.143890 9.732027 9.553515 31 Au 8.431307 5.719192 8.333161 32 S 6.683314 4.583860 9.511004 33 S 7.083308 4.391858 4.023940 34 S 6.735318 15.395683 4.152869 35 Au 10.010551 8.397248 9.408161 36 S 10.177291 6.808947 11.171314 37 Au 10.061681 8.384882 4.537640 38 S 10.530725 7.168057 2.517731 39 Au 6.953593 13.389699 8.270666 40 Au 5.526321 9.294558 5.491789 41 S 4.006037 7.921071 4.219774 42 S 6.675997 15.588785 9.197034 43 Au 5.212934 6.404919 9.533150 44 Au 5.562387 6.184800 4.073647 45 Au 8.985672 15.847652 9.444728 46 Au 9.044414 15.788563 4.304775 47 Au 15.247111 7.593053 9.697226 48 Au 15.428675 7.631195 4.480561 49 Au 10.905213 5.153899 3.685889 50 S 11.500974 3.064778 4.595409 51 Au 11.319091 3.086351 6.929239 52 Au 10.759530 4.803466 10.126972 53 S 10.946484 2.660946 9.205011 54 Au 13.790201 12.977615 3.801421 55 S 15.794978 13.694355 4.820908 56 Au 15.736512 13.754273 7.158947 57 Au 13.770961 12.953112 10.348396 58 S 15.892176 13.531923 9.487338 59 Au 5.364455 11.750272 3.651572 60 S 3.205659 12.022335 4.560771 61 Au 3.389752 12.268826 6.888183 62 Au 5.174727 11.867453 10.250174 63 S 3.367017 12.894215 9.140649 64 Au 9.912960 9.933915 6.933745 65 C 3.727464 8.533961 2.514202 66 C 7.743948 4.442601 2.305992 67 C 3.704383 8.765579 11.274062 68 C 7.242446 4.408585 11.252893 69 C 1.850066 12.088269 9.806881 70 C 2.682691 13.725010 4.085098 71 C 7.298792 9.860873 1.547935 72 C 7.913554 12.260790 12.145309 73 C 5.968652 15.506928 10.889171 74 C 11.721044 15.983743 11.337230 75 C 12.105239 16.486914 3.027730 76 C 6.379215 14.972634 2.402434 77 C 10.889704 12.908976 1.892152 78 C 16.139458 15.414125 4.290528 79 C 16.487914 15.097678 10.242056 80 C 12.352515 10.693681 12.354807 81 C 16.255742 10.309649 11.295090 82 C 13.886179 5.386100 11.658116 83 C 14.487259 4.789137 3.009465 84 C 15.831779 10.276317 2.521164 85 C 12.145386 7.855444 1.979063 86 C 10.183205 1.890114 4.093931 87 C 12.571769 2.052632 9.814815 88 C 11.034558 7.253645 12.722835 89 H 3.289180 7.713528 1.932061 90 H 4.650550 8.877771 2.040705 91 H 3.016912 9.367620 2.585860 92 H 7.033113 3.900734 1.668711 93 H 8.719653 3.940328 2.297382 94 H 7.867247 5.469185 1.947856 95 H 4.694961 8.688463 11.733374 96 H 2.987954 8.130079 11.811116 97 H 3.375437 9.812636 11.300798 98 H 8.126709 3.758514 11.246046 99 H 6.431647 3.939203 11.824867 100 H 7.511702 5.379025 11.684967 101 H 1.928054 12.061873 10.900506 102 H 1.741425 11.071401 9.412498 103 H 0.989516 12.700224 9.510367 104 H 1.601222 13.797250 4.251944 105 H 2.908868 13.880705 3.023652 106 H 3.208903 14.473552 4.690183 107 H 6.726220 9.101795 2.089773 108 H 8.321644 9.492263 1.398340 109 H 6.829792 10.086423 0.580781 110 H 8.307455 12.955485 11.394710 111 H 8.746191 11.806973 12.697202 112 H 7.241447 12.777348 12.840637 113 H 6.587962 14.906219 11.561855 114 H 4.969833 15.061129 10.802351 115 H 5.888761 16.534815 11.265946 116 H 11.464425 16.931523 11.829357 117 H 12.800324 15.799736 11.409427 118 H 11.177108 15.156285 11.801949 119 H 11.950351 17.531135 2.724274 120 H 11.685276 15.822666 2.266968 121 H 13.176530 16.283119 3.140699 122 H 5.409771 14.458041 2.379715 123 H 7.144082 14.319124 1.970884 124 H 6.317165 15.913139 1.839108 125 H 10.887883 12.862632 0.794830 126 H 11.079773 13.930899 2.223662 127 H 9.925875 12.574754 2.288689 128 H 15.953953 15.480667 3.211790 129 H 17.201279 15.602451 4.493745 130 H 15.516795 16.132846 4.833646 131 H 16.056800 15.975229 9.751953 132 H 17.580569 15.100703 10.137363 133 H 16.220958 15.077549 11.305054 134 H 11.476508 10.046538 12.480948 135 H 12.707187 11.049632 13.331221 136 H 13.139303 10.142368 11.832369 137 H 16.398121 11.397007 11.266479 138 H 17.130371 9.830515 11.751639 139 H 15.356123 10.066433 11.868884 140 H 13.301472 4.471069 11.830007 141 H 13.261159 6.255627 11.867110 142 H 14.771761 5.396764 12.305876 143 H 14.109432 3.762958 3.088500 144 H 15.455144 4.798170 2.491920 145 H 13.761713 5.404534 2.467434 146 H 15.820537 11.371200 2.445707 147 H 14.870228 9.874775 2.185730 148 H 16.649520 9.867464 1.913859 149 H 12.917691 7.728702 2.747245 150 H 11.990926 8.925978 1.792885 151 H 12.431076 7.353805 1.045176 152 H 9.186098 2.310611 4.265899 153 H 10.307161 0.976572 4.687802 154 H 10.332517 1.659599 3.030469 155 H 13.333239 2.839839 9.778250 156 H 12.877569 1.218492 9.171883 157 H 12.422724 1.694946 10.841258 158 H 11.942474 7.842993 12.552131 159 H 11.284648 6.326248 13.249998 160 H 10.315012 7.834165 13.314729 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004366 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.283459 Norm of Displacement of Cartesian Coordinates: 0.890831 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 48 -18978.9381061 -0.0052460 0.006251 0.272650 Step 48 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.524602E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.625080E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.272650E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.553455Ha -20.3710450Ha 1.47E-02 22.8m 1 Ef -18978.551685Ha -20.3692748Ha 1.15E-02 22.8m 2 Ef -18978.559545Ha -20.3771349Ha 2.49E-03 22.8m 3 Ef -18978.558888Ha -20.3764779Ha 1.21E-03 22.8m 4 Ef -18978.558763Ha -20.3763525Ha 7.55E-04 22.8m 5 Ef -18978.558719Ha -20.3763085Ha 3.81E-04 22.8m 6 Ef -18978.558728Ha -20.3763178Ha 9.40E-05 22.9m 7 Ef -18978.558741Ha -20.3763308Ha 4.73E-05 22.9m 8 Ef -18978.558748Ha -20.3763380Ha 2.42E-05 22.9m 9 Ef -18978.558750Ha -20.3763398Ha 1.30E-05 22.9m 10 Ef -18978.558751Ha -20.3763408Ha 7.10E-06 22.9m 11 Ef -18978.558751Ha -20.3763407Ha 3.26E-06 23.0m 12 Ef -18978.558751Ha -20.3763406Ha 1.86E-06 23.0m 13 Ef -18978.558751Ha -20.3763405Ha 1.04E-06 23.0m 14 Ef -18978.558751Ha -20.3763405Ha 5.78E-07 23.0m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16468Ha -4.481eV Energy of Lowest Unoccupied Molecular Orbital: -0.12023Ha -3.271eV 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 15.483261 19.693767 17.644392 0.004119 -0.001313 -0.000425 df S 13.207563 20.585392 21.481896 0.002007 -0.001648 -0.003632 df Au 16.248671 20.243994 8.478735 -0.000637 -0.005341 -0.000729 df S 14.019688 21.553699 4.738990 0.000095 0.001851 0.001747 df Au 17.855682 24.432892 13.102059 -0.001278 0.005363 -0.000860 df Au 22.126943 26.614776 15.908826 0.004545 -0.000309 0.000648 df Au 13.267251 25.321132 10.320058 -0.003385 -0.001176 0.001506 df Au 14.350769 15.238360 13.078670 -0.005177 -0.002433 -0.001704 df Au 10.237715 17.788326 15.698333 -0.003657 -0.000510 -0.000089 df Au 16.017271 10.833212 10.322253 -0.001365 -0.003488 -0.000665 df Au 23.040375 22.262043 13.301993 -0.007824 -0.002775 0.000607 df Au 26.824864 20.207316 16.082663 -0.000924 0.005189 0.001636 df Au 22.072644 26.575506 10.555664 0.001058 0.000973 0.000109 df Au 27.020067 19.937858 10.627281 0.003565 0.000704 -0.000607 df Au 13.506327 20.864208 12.957328 0.006863 -0.000178 0.000065 df S 7.027943 15.541817 18.009074 0.001279 0.000497 -0.001243 df S 30.560856 18.590569 8.085067 0.000454 -0.000502 -0.000578 df Au 23.958600 16.631744 13.402340 0.006540 0.000697 -0.000708 df Au 20.574237 20.939017 17.761239 0.001630 -0.000361 -0.000300 df S 22.293127 22.972493 21.478411 -0.002375 -0.000018 -0.000278 df Au 21.533234 20.554687 8.628165 0.001387 0.005027 0.002448 df S 23.103235 22.265368 4.663043 -0.000155 -0.001576 -0.000960 df Au 23.927141 11.988576 16.148423 0.002451 -0.002779 0.000593 df S 21.368762 30.729123 8.841547 -0.001734 -0.000070 0.000484 df S 21.359598 30.533468 18.060900 -0.001817 -0.000351 -0.000383 df Au 19.655400 13.210819 13.207241 -0.007871 0.003514 0.001229 df S 27.291078 10.183224 18.723850 -0.000564 0.001633 -0.000330 df Au 24.156391 11.954552 10.898024 -0.001728 0.000544 0.004556 df S 27.908645 10.170842 8.969818 -0.000130 -0.000166 -0.001472 df S 30.488320 18.378308 18.079592 -0.000645 -0.004702 -0.000734 df Au 15.927655 10.804150 15.747545 0.005806 -0.001104 0.003273 df S 12.628920 8.672777 17.990243 -0.001943 0.002289 -0.001671 df S 13.381933 8.312244 7.586744 0.000192 0.000086 0.000438 df S 12.723041 29.092711 7.843143 0.001566 -0.001420 -0.000703 df Au 18.873973 15.863204 17.787255 -0.009315 -0.000759 0.000700 df S 19.144465 12.880767 21.146023 0.012789 0.000284 -0.005977 df Au 18.996877 15.837070 8.577844 0.000478 0.002159 -0.001623 df S 19.869498 13.533600 4.756152 0.003320 -0.000580 0.000493 df Au 13.135496 25.302113 15.631149 -0.003248 0.000852 -0.001196 df Au 10.440641 17.567578 10.381983 -0.000723 0.000414 0.004893 df S 7.564491 14.982248 7.977914 0.002045 -0.000339 -0.002772 df S 12.606236 29.462390 17.365866 0.002518 0.000824 0.000075 df Au 9.847102 12.109410 18.030070 -0.001341 -0.000487 0.001083 df Au 10.508776 11.703731 7.686462 -0.000850 -0.000496 -0.000086 df Au 16.971765 29.942197 17.849575 -0.000478 0.001170 -0.000034 df Au 17.083820 29.833235 8.144302 -0.000202 0.000084 -0.000483 df Au 28.791646 14.336478 18.328745 -0.000849 -0.000134 -0.000330 df Au 29.162676 14.402320 8.497121 0.000072 0.000203 0.000609 df Au 20.602296 9.733875 6.960897 -0.005400 -0.002429 -0.002342 df S 21.740414 5.793690 8.684862 -0.000909 0.001470 0.000688 df Au 21.363980 5.847605 13.090110 0.006182 -0.002028 0.000520 df Au 20.287883 9.114566 19.141425 0.000511 0.000136 -0.000501 df S 20.645756 5.065130 17.392326 -0.003565 0.001020 0.001850 df Au 26.049504 24.511707 7.180267 0.001246 0.000640 -0.002082 df S 29.827462 25.885195 9.103378 -0.002788 -0.001969 0.001333 df Au 29.722652 25.996120 13.519599 0.005013 0.002150 -0.000966 df Au 26.026335 24.477138 19.550946 0.001915 -0.002170 0.002433 df S 30.033123 25.576480 17.917735 -0.002454 0.001005 -0.002140 df Au 10.165968 22.219920 6.875574 0.000772 0.005239 -0.002694 df S 6.101361 22.790621 8.603237 0.002560 -0.000960 0.001271 df Au 6.410788 23.188517 13.007542 -0.006154 -0.001040 0.000949 df Au 9.765497 22.423382 19.382211 -0.004083 0.000501 0.008680 df S 6.320965 24.300187 17.277916 0.004140 0.000436 -0.003694 df Au 18.724992 18.765787 13.107494 0.001727 -0.001640 -0.002110 df C 7.028602 16.156380 4.762495 0.000208 -0.000961 -0.000386 df C 14.634852 8.407026 4.342841 0.000695 0.000152 -0.000225 df C 7.015638 16.548745 21.336054 0.000163 -0.000247 -0.000029 df C 13.695225 8.344136 21.279199 0.000640 -0.000664 -0.000439 df C 3.482899 22.690319 18.489063 -0.001043 0.001804 -0.000370 df C 5.193482 26.045948 7.757394 -0.002780 -0.001488 -0.000389 df C 13.795498 18.597710 2.920425 0.000163 -0.000555 -0.000888 df C 14.959318 23.205236 22.938344 -0.000724 0.000447 0.001045 df C 11.245640 29.313561 20.554010 0.000169 -0.000048 0.000032 df C 22.143644 30.202539 21.427228 -0.000100 -0.000609 0.000253 df C 22.865092 31.150666 5.736365 -0.000306 -0.000393 -0.000155 df C 12.070939 28.295088 4.530589 -0.000696 -0.000433 0.000303 df C 20.571257 24.386342 3.579871 -0.000613 -0.000203 0.000677 df C 30.443447 29.142038 8.104150 0.001307 -0.000930 -0.000280 df C 31.190141 28.513955 19.359856 0.001613 0.000272 0.001724 df C 23.324855 20.263469 23.391636 0.002057 -0.001303 0.000283 df C 30.669209 19.461103 21.376226 -0.000357 0.000106 0.000502 df C 26.264717 10.135036 22.042581 0.000497 0.000735 0.000050 df C 27.400888 9.028030 5.733907 0.000270 0.000032 0.000465 df C 29.898599 19.390044 4.771160 -0.000207 0.000053 -0.000568 df C 22.907546 14.835054 3.707805 -0.000068 0.000718 -0.000305 df C 19.265958 3.567309 7.714636 0.000295 0.000691 0.000554 df C 23.720137 3.901775 18.515172 0.000381 0.000675 -0.000184 df C 20.978355 13.795674 23.925747 -0.003450 0.000157 0.002745 df H 6.190099 14.614017 3.659005 0.000351 -0.000112 -0.000001 df H 8.771568 16.805056 3.864189 -0.000402 -0.000047 0.000326 df H 5.692395 17.736173 4.911518 -0.000271 0.000008 0.000029 df H 13.286031 7.393552 3.135742 0.000139 -0.000266 0.000122 df H 16.472357 7.445287 4.327873 -0.000043 0.000197 0.000152 df H 14.881484 10.346456 3.669526 -0.000112 -0.000295 -0.000119 df H 8.893216 16.397395 22.190802 -0.000216 -0.000203 0.000099 df H 5.669197 15.339711 22.350970 0.000001 0.000031 0.000092 df H 6.393511 18.526508 21.404950 0.000021 0.000236 -0.000068 df H 15.353455 7.098447 21.262450 0.000432 0.000587 -0.000103 df H 12.159762 7.475636 22.370287 0.000365 -0.000147 0.000196 df H 14.227985 10.174395 22.088245 -0.000004 0.000624 0.000163 df H 3.595583 22.638551 20.557960 0.000593 -0.000844 -0.000049 df H 3.347311 20.765321 17.736456 -0.000354 -0.000096 -0.000831 df H 1.834059 23.799921 17.902597 0.000162 -0.000256 0.000613 df H 3.159744 26.238376 8.103179 0.000223 0.000164 -0.000410 df H 5.604874 26.356633 5.750515 0.001068 0.000968 0.000555 df H 6.244849 27.415320 8.905920 0.000118 0.000563 0.001446 df H 12.727101 17.167006 3.963996 -0.000799 0.000689 -0.000633 df H 15.725767 17.902348 2.616994 0.000011 -0.000395 0.000360 df H 12.886518 19.018551 1.103122 0.000273 0.000184 -0.000561 df H 15.677165 24.520599 21.508517 0.000358 -0.000165 -0.000123 df H 16.551968 22.358858 23.961452 -0.000624 -0.000396 0.000209 df H 13.700495 24.173435 24.269099 -0.000158 -0.000055 -0.000537 df H 12.396514 28.166002 21.831916 0.000084 0.000253 0.000012 df H 9.352328 28.487497 20.373373 -0.000067 -0.000430 -0.000103 df H 11.105414 31.255746 21.268943 -0.000261 0.000108 -0.000203 df H 21.645373 31.990443 22.356170 -0.000035 0.000394 -0.000153 df H 24.185579 29.869119 21.563158 -0.000128 -0.000246 -0.000161 df H 21.126283 28.631826 22.305201 -0.000138 0.000717 -0.000179 df H 22.565693 33.122342 5.160739 -0.000017 0.000106 -0.000135 df H 22.077733 29.891150 4.299184 -0.000079 0.000346 0.000050 df H 24.890724 30.772891 5.950917 -0.000108 -0.000154 -0.000180 df H 10.235216 27.330886 4.473427 -0.000128 -0.000211 0.000177 df H 13.516910 27.053153 3.726621 0.000049 0.000163 -0.000135 df H 11.970265 30.072409 3.464559 -0.000484 0.000030 -0.000237 df H 20.576054 24.312831 1.505698 0.000105 -0.000080 -0.000240 df H 20.925722 26.313539 4.220171 0.000430 -0.000289 -0.000648 df H 18.748185 23.747565 4.318633 0.000250 0.000471 0.000349 df H 30.112341 29.257996 6.061591 -0.000307 -0.000186 0.000084 df H 32.439892 29.530560 8.508797 0.000269 -0.000750 -0.000416 df H 29.234956 30.484937 9.113595 0.000597 -0.000419 0.000797 df H 30.364290 30.186253 18.468709 0.001243 -0.000737 -0.000503 df H 33.251262 28.515756 19.126257 0.000354 -0.000763 0.000743 df H 30.717249 28.451318 21.375723 -0.000046 -0.000610 -0.000109 df H 21.662266 19.060808 23.674819 -0.000532 -0.001049 -0.001031 df H 24.015958 20.975948 25.213730 -0.000603 0.000366 0.000327 df H 24.796208 19.187423 22.418608 0.000025 0.000992 0.000573 df H 30.952415 21.514393 21.329800 -0.000491 0.000372 0.000126 df H 32.305715 18.543740 22.257304 -0.000575 0.000760 -0.000247 df H 28.954414 19.011195 22.440261 0.000069 0.000045 0.000021 df H 25.154015 8.407838 22.359252 -0.000356 -0.000034 0.000154 df H 25.091308 11.778702 22.454950 -0.001025 0.000352 -0.000380 df H 27.941288 10.142654 23.262669 -0.000685 0.000805 0.000252 df H 26.682984 7.090192 5.881904 0.000200 0.000055 0.000040 df H 29.231796 9.041898 4.759522 0.000072 0.000157 -0.000113 df H 26.033310 10.193247 4.707180 -0.000072 0.000098 -0.000041 df H 29.883275 21.458639 4.618669 -0.000221 0.000051 0.000128 df H 28.078746 18.632907 4.143897 0.000251 -0.000133 0.000034 df H 31.440188 18.607284 3.625407 0.000206 0.000467 0.000289 df H 24.373828 14.622662 5.156108 -0.000080 -0.000481 -0.000310 df H 22.600982 16.850218 3.325369 -0.000383 -0.000062 0.000012 df H 23.445809 13.863535 1.955202 -0.000751 0.000663 -0.000508 df H 17.375180 4.342518 8.050803 0.000133 0.000070 -0.000622 df H 19.516521 1.828058 8.813450 0.000012 0.000379 0.000260 df H 19.547390 3.156794 5.699628 0.000768 -0.000732 -0.000223 df H 25.172768 5.374562 18.402837 -0.000007 -0.000122 0.000547 df H 24.264882 2.301125 17.316114 0.000116 0.000631 -0.000556 df H 23.464517 3.256663 20.468763 -0.000702 -0.000553 -0.000647 df H 22.674348 14.882450 23.447440 0.000395 0.000958 0.000835 df H 21.503861 12.072892 24.947652 0.000648 -0.000225 -0.000866 df H 19.707054 14.941967 25.097617 -0.000517 -0.000230 -0.000024 df binding energy -20.7590186Ha -564.88188eV -13026.741kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.2433472Ha Electrostatic = 2.2492714Ha Exchange-correlation = 7.3118130Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3826781Ha ===================== Total DFT-D energy = -18978.9414286Ha Total Energy Binding E Time Iter Ef -18978.941429Ha -20.7590186Ha 23.1m 16 Df binding energy extrapolated to T=0K -20.7590186 Ha -564.88188 eV Evaluating last optimization step: Predicted energy change = -0.004366 Ha Actual energy change = -0.003323 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.193389 10.421493 9.337010 2 S 6.989141 10.893320 11.367730 3 Au 8.598426 10.712660 4.486753 4 S 7.418899 11.405726 2.507766 5 Au 9.448820 12.929330 6.933311 6 Au 11.709074 14.083933 8.418588 7 Au 7.020727 13.399366 5.461139 8 Au 7.594100 8.063793 6.920934 9 Au 5.417565 9.413177 8.307200 10 Au 8.475975 5.732689 5.462301 11 Au 12.192441 11.780566 7.039112 12 Au 14.195107 10.693251 8.510579 13 Au 11.680340 14.063152 5.585817 14 Au 14.298404 10.550660 5.623715 15 Au 7.147240 11.040863 6.856723 16 S 3.719027 8.224375 9.529992 17 S 16.172108 9.837705 4.278433 18 Au 12.678345 8.801140 7.092213 19 Au 10.887417 11.080451 9.398843 20 S 11.797015 12.156520 11.365885 21 Au 11.394897 10.877072 4.565828 22 S 12.225706 11.782325 2.467576 23 Au 12.661698 6.344081 8.545377 24 S 11.307862 16.261152 4.678745 25 S 11.303012 16.157615 9.557417 26 Au 10.401190 6.990865 6.988971 27 S 14.441816 5.388730 9.908235 28 Au 12.783012 6.326076 5.766986 29 S 14.768619 5.382178 4.746623 30 S 16.133724 9.725382 9.567308 31 Au 8.428552 5.717310 8.333242 32 S 6.682937 4.589436 9.520027 33 S 7.081414 4.398650 4.014732 34 S 6.732743 15.395200 4.150412 35 Au 9.987677 8.394446 9.412610 36 S 10.130815 6.816209 11.189994 37 Au 10.052715 8.380617 4.539199 38 S 10.514485 7.161673 2.516847 39 Au 6.951005 13.389302 8.271648 40 Au 5.524949 9.296362 5.493909 41 S 4.002956 7.928264 4.221730 42 S 6.670933 15.590825 9.189621 43 Au 5.210862 6.408024 9.541102 44 Au 5.561005 6.193348 4.067501 45 Au 8.981071 15.844728 9.445588 46 Au 9.040368 15.787068 4.309779 47 Au 15.235883 7.586537 9.699154 48 Au 15.432223 7.621380 4.496483 49 Au 10.902266 5.150945 3.683548 50 S 11.504532 3.065889 4.595831 51 Au 11.305332 3.094419 6.926988 52 Au 10.735885 4.823221 10.129206 53 S 10.925264 2.680352 9.203622 54 Au 13.784804 12.971037 3.799634 55 S 15.784013 13.697855 4.817300 56 Au 15.728550 13.756554 7.154264 57 Au 13.772543 12.952744 10.345915 58 S 15.892844 13.534490 9.481657 59 Au 5.379598 11.758275 3.638397 60 S 3.228701 12.060277 4.552637 61 Au 3.392443 12.270835 6.883295 62 Au 5.167679 11.865943 10.256624 63 S 3.344911 12.859105 9.143079 64 Au 9.908839 9.930427 6.936187 65 C 3.719376 8.549588 2.520204 66 C 7.744430 4.448807 2.298132 67 C 3.712516 8.757219 11.290553 68 C 7.247201 4.415527 11.260467 69 C 1.843071 12.007199 9.783991 70 C 2.748272 13.782922 4.105036 71 C 7.300263 9.841484 1.545422 72 C 7.916130 12.279682 12.138449 73 C 5.950936 15.512069 10.876714 74 C 11.717912 15.982495 11.338801 75 C 12.099686 16.484223 3.035554 76 C 6.387666 14.973116 2.397484 77 C 10.885840 12.904696 1.894386 78 C 16.109978 15.421302 4.288531 79 C 16.505112 15.088935 10.244795 80 C 12.342981 10.722966 12.378320 81 C 16.229447 10.298372 11.311812 82 C 13.898690 5.363230 11.664431 83 C 14.499926 4.777428 3.034253 84 C 15.821657 10.260769 2.524789 85 C 12.122151 7.850373 1.962086 86 C 10.195106 1.887739 4.082410 87 C 12.552156 2.064730 9.797807 88 C 11.101267 7.300356 12.660960 89 H 3.275659 7.733405 1.936262 90 H 4.641714 8.892852 2.044841 91 H 3.012285 9.385579 2.599064 92 H 7.030665 3.912499 1.659363 93 H 8.716796 3.939876 2.290212 94 H 7.874942 5.475109 1.941830 95 H 4.706087 8.677128 11.742867 96 H 3.000010 8.117425 11.827624 97 H 3.383300 9.803806 11.327012 98 H 8.124699 3.756336 11.251604 99 H 6.434669 3.955936 11.837846 100 H 7.529125 5.384058 11.688596 101 H 1.902700 11.979805 10.878804 102 H 1.771321 10.988535 9.385728 103 H 0.970542 12.594376 9.473646 104 H 1.672064 13.884750 4.288018 105 H 2.965972 13.947330 3.043041 106 H 3.304632 14.507563 4.712810 107 H 6.734892 9.084389 2.097656 108 H 8.321717 9.473515 1.384854 109 H 6.819252 10.064184 0.583747 110 H 8.295999 12.975742 11.381817 111 H 8.758924 11.831798 12.679854 112 H 7.249990 12.792031 12.842654 113 H 6.559953 14.904806 11.552952 114 H 4.949039 15.074934 10.781125 115 H 5.876732 16.539828 11.255040 116 H 11.454238 16.928613 11.830376 117 H 12.798457 15.806057 11.410732 118 H 11.179547 15.151310 11.803404 119 H 11.941250 17.527589 2.730945 120 H 11.683033 15.817716 2.275030 121 H 13.171604 16.284313 3.149089 122 H 5.416243 14.462882 2.367235 123 H 7.152841 14.315912 1.972043 124 H 6.334392 15.913634 1.833366 125 H 10.888379 12.865796 0.796781 126 H 11.073415 13.924525 2.233218 127 H 9.921112 12.566670 2.285322 128 H 15.934765 15.482665 3.207656 129 H 17.166451 15.626899 4.502661 130 H 15.470472 16.131934 4.822707 131 H 16.068090 15.973877 9.773220 132 H 17.595810 15.089888 10.121179 133 H 16.254868 15.055789 11.311546 134 H 11.463177 10.086545 12.528175 135 H 12.708698 11.099994 13.342531 136 H 13.121588 10.153547 11.863416 137 H 16.379313 11.384926 11.287244 138 H 17.095448 9.812925 11.778058 139 H 15.322016 10.060291 11.874875 140 H 13.310932 4.449236 11.832007 141 H 13.277748 6.233021 11.882648 142 H 14.785893 5.367261 12.310074 143 H 14.120027 3.751968 3.112569 144 H 15.468800 4.784766 2.518631 145 H 13.776235 5.394034 2.490933 146 H 15.813548 11.355423 2.444095 147 H 14.858632 9.860110 2.192856 148 H 16.637431 9.846550 1.918483 149 H 12.898074 7.737980 2.728495 150 H 11.959924 8.916751 1.759709 151 H 12.406988 7.336267 1.034648 152 H 9.194549 2.297962 4.260301 153 H 10.327698 0.967367 4.663877 154 H 10.344034 1.670504 3.016113 155 H 13.320855 2.844096 9.738362 156 H 12.840423 1.217703 9.163293 157 H 12.416888 1.723352 10.831603 158 H 11.998748 7.875453 12.407851 159 H 11.379353 6.388699 13.201729 160 H 10.428524 7.906948 13.281087 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.005386 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.056692 Norm of Displacement of Cartesian Coordinates: 0.168757 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 49 -18978.9414286 -0.0033225 0.007122 0.062954 Step 49 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.332250E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.712156E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.629544E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.559166Ha -20.3767564Ha 1.46E-02 23.2m 1 Ef -18978.552289Ha -20.3698786Ha 1.14E-02 23.2m 2 Ef -18978.560120Ha -20.3777103Ha 2.44E-03 23.3m 3 Ef -18978.559477Ha -20.3770673Ha 1.20E-03 23.3m 4 Ef -18978.559373Ha -20.3769632Ha 8.15E-04 23.3m 5 Ef -18978.559336Ha -20.3769256Ha 5.53E-04 23.3m 6 Ef -18978.559332Ha -20.3769219Ha 8.71E-05 23.3m 7 Ef -18978.559349Ha -20.3769393Ha 3.88E-05 23.4m 8 Ef -18978.559354Ha -20.3769436Ha 1.77E-05 23.4m 9 Ef -18978.559355Ha -20.3769450Ha 1.06E-05 23.4m 10 Ef -18978.559356Ha -20.3769463Ha 5.69E-06 23.4m 11 Ef -18978.559357Ha -20.3769474Ha 2.07E-06 23.4m 12 Ef -18978.559358Ha -20.3769479Ha 9.42E-07 23.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16473Ha -4.482eV Energy of Lowest Unoccupied Molecular Orbital: -0.12024Ha -3.272eV 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 15.478528 19.694905 17.644797 0.004133 -0.001382 -0.000452 df S 13.209161 20.591709 21.485343 0.001970 -0.001637 -0.003588 df Au 16.246504 20.241725 8.479744 -0.000717 -0.005371 -0.000737 df S 14.024244 21.547152 4.735656 0.000171 0.001777 0.001765 df Au 17.853840 24.430896 13.103137 -0.001293 0.005354 -0.000874 df Au 22.124809 26.612434 15.910624 0.004560 -0.000344 0.000680 df Au 13.267365 25.321270 10.319941 -0.003385 -0.001188 0.001552 df Au 14.349481 15.238760 13.079078 -0.005152 -0.002419 -0.001715 df Au 10.236908 17.787806 15.700005 -0.003647 -0.000504 -0.000083 df Au 16.014826 10.835300 10.321250 -0.001382 -0.003449 -0.000634 df Au 23.038694 22.259874 13.303980 -0.007779 -0.002782 0.000679 df Au 26.821111 20.204829 16.086336 -0.000960 0.005230 0.001627 df Au 22.070484 26.573339 10.557394 0.001034 0.000986 0.000115 df Au 27.017231 19.934165 10.630731 0.003535 0.000637 -0.000557 df Au 13.504695 20.864137 12.956978 0.006847 -0.000216 0.000004 df S 7.026596 15.542369 18.012469 0.001253 0.000500 -0.001233 df S 30.558176 18.589265 8.088280 0.000425 -0.000485 -0.000573 df Au 23.955573 16.629751 13.405242 0.006549 0.000723 -0.000711 df Au 20.570355 20.939437 17.762341 0.001672 -0.000208 -0.000326 df S 22.289961 22.977079 21.476684 -0.002293 -0.000097 -0.000309 df Au 21.532340 20.552114 8.629115 0.001416 0.004991 0.002443 df S 23.101093 22.263023 4.663023 -0.000116 -0.001539 -0.000966 df Au 23.926747 11.987055 16.151471 0.002520 -0.002735 0.000498 df S 21.367008 30.727796 8.845200 -0.001792 -0.000087 0.000475 df S 21.357269 30.531449 18.061975 -0.001754 -0.000357 -0.000392 df Au 19.653874 13.209398 13.208148 -0.007997 0.003497 0.001147 df S 27.292570 10.177745 18.724095 -0.000458 0.001616 -0.000248 df Au 24.156781 11.951955 10.901882 -0.001709 0.000547 0.004596 df S 27.910912 10.168001 8.976672 -0.000094 -0.000207 -0.001438 df S 30.483773 18.375829 18.085422 -0.000615 -0.004708 -0.000729 df Au 15.925947 10.803157 15.746585 0.005870 -0.001123 0.003230 df S 12.627357 8.673489 17.990960 -0.001864 0.002339 -0.001636 df S 13.380761 8.315527 7.582816 0.000225 0.000057 0.000401 df S 12.722558 29.092735 7.841773 0.001597 -0.001390 -0.000715 df Au 18.864784 15.862151 17.788885 -0.009262 -0.000593 0.000794 df S 19.125893 12.884383 21.154091 0.012441 0.000252 -0.006007 df Au 18.994002 15.835636 8.578817 0.000446 0.002224 -0.001610 df S 19.866541 13.532051 4.756855 0.003318 -0.000625 0.000504 df Au 13.133792 25.301851 15.631453 -0.003229 0.000866 -0.001156 df Au 10.440095 17.568834 10.382102 -0.000705 0.000432 0.004855 df S 7.563378 14.986089 7.977531 0.002052 -0.000291 -0.002748 df S 12.603276 29.462751 17.363286 0.002492 0.000804 0.000048 df Au 9.845272 12.109473 18.030873 -0.001345 -0.000510 0.001095 df Au 10.508166 11.707935 7.683203 -0.000844 -0.000472 -0.000084 df Au 16.968977 29.940626 17.850719 -0.000480 0.001162 -0.000031 df Au 17.082630 29.833215 8.146967 -0.000205 0.000079 -0.000487 df Au 28.787734 14.333314 18.330085 -0.000876 -0.000132 -0.000415 df Au 29.162870 14.400160 8.502279 0.000076 0.000211 0.000585 df Au 20.602102 9.732941 6.960234 -0.005393 -0.002441 -0.002379 df S 21.740310 5.793675 8.684826 -0.000915 0.001515 0.000740 df Au 21.358309 5.850064 13.089140 0.006230 -0.002058 0.000510 df Au 20.276418 9.122067 19.143570 0.000397 0.000045 -0.000412 df S 20.638835 5.072946 17.392132 -0.003569 0.001051 0.001868 df Au 26.046081 24.509934 7.180091 0.001242 0.000661 -0.002070 df S 29.822720 25.886445 9.101628 -0.002818 -0.002005 0.001331 df Au 29.718321 25.995326 13.517395 0.004975 0.002134 -0.000983 df Au 26.024116 24.477456 19.548384 0.001845 -0.002174 0.002356 df S 30.031514 25.573743 17.914741 -0.002437 0.001088 -0.002147 df Au 10.171188 22.218222 6.872111 0.000693 0.005259 -0.002703 df S 6.109582 22.795349 8.602805 0.002602 -0.001048 0.001359 df Au 6.415431 23.184240 13.007564 -0.006111 -0.001023 0.000926 df Au 9.765791 22.425797 19.384552 -0.004114 0.000582 0.008650 df S 6.317231 24.291371 17.278224 0.004133 0.000388 -0.003800 df Au 18.723200 18.764620 13.108441 0.001736 -0.001657 -0.002135 df C 7.026605 16.163860 4.763626 0.000178 -0.000944 -0.000363 df C 14.634683 8.410494 4.339491 0.000675 0.000156 -0.000216 df C 7.018161 16.545298 21.340771 0.000126 -0.000276 -0.000014 df C 13.690216 8.342161 21.280756 0.000611 -0.000611 -0.000402 df C 3.485301 22.671166 18.489253 -0.001012 0.001754 -0.000342 df C 5.214127 26.055536 7.762649 -0.002717 -0.001452 -0.000384 df C 13.798417 18.587949 2.923067 0.000194 -0.000541 -0.000882 df C 14.966043 23.213366 22.931796 -0.000714 0.000421 0.000985 df C 11.237337 29.315105 20.549271 0.000162 -0.000059 0.000037 df C 22.141151 30.201990 21.428435 -0.000087 -0.000591 0.000247 df C 22.863237 31.150743 5.740135 -0.000288 -0.000385 -0.000148 df C 12.076486 28.295426 4.527920 -0.000699 -0.000393 0.000299 df C 20.569417 24.384352 3.580082 -0.000612 -0.000222 0.000678 df C 30.433103 29.144730 8.103899 0.001287 -0.000942 -0.000252 df C 31.192799 28.508959 19.357080 0.001637 0.000203 0.001713 df C 23.318535 20.275348 23.400996 0.001971 -0.001321 0.000303 df C 30.659290 19.456875 21.383025 -0.000385 0.000104 0.000526 df C 26.271455 10.121739 22.044242 0.000492 0.000781 0.000099 df C 27.404437 9.025647 5.740287 0.000285 0.000044 0.000447 df C 29.895731 19.387007 4.774065 -0.000215 0.000039 -0.000560 df C 22.904182 14.833526 3.708007 -0.000118 0.000736 -0.000265 df C 19.267194 3.567739 7.710162 0.000324 0.000695 0.000537 df C 23.714503 3.909013 18.509852 0.000280 0.000640 -0.000272 df C 21.004703 13.814355 23.898350 -0.003429 0.000225 0.002827 df H 6.186054 14.623261 3.659202 0.000348 -0.000117 -0.000004 df H 8.769625 16.812114 3.864968 -0.000393 -0.000036 0.000320 df H 5.691834 17.744580 4.915109 -0.000255 0.000008 0.000030 df H 13.284884 7.399393 3.131480 0.000138 -0.000267 0.000121 df H 16.470985 7.446307 4.324581 -0.000029 0.000181 0.000154 df H 14.884038 10.349994 3.667325 -0.000111 -0.000295 -0.000114 df H 8.896918 16.392827 22.192796 -0.000205 -0.000201 0.000099 df H 5.673128 15.334757 22.355713 -0.000001 0.000027 0.000088 df H 6.396033 18.522864 21.413240 0.000025 0.000226 -0.000068 df H 15.345638 7.092695 21.265026 0.000436 0.000574 -0.000105 df H 12.151943 7.476465 22.370124 0.000362 -0.000155 0.000192 df H 14.226407 10.170697 22.091143 0.000019 0.000591 0.000152 df H 3.594826 22.625553 20.558483 0.000578 -0.000856 -0.000031 df H 3.359487 20.743561 17.741714 -0.000357 -0.000089 -0.000784 df H 1.832593 23.772030 17.897286 0.000196 -0.000218 0.000603 df H 3.182547 26.257272 8.115482 0.000227 0.000148 -0.000400 df H 5.620477 26.365801 5.754664 0.001088 0.000967 0.000544 df H 6.275812 27.418975 8.908654 0.000104 0.000558 0.001426 df H 12.734661 17.157771 3.972291 -0.000808 0.000682 -0.000633 df H 15.728792 17.894548 2.615926 0.000010 -0.000380 0.000371 df H 12.884237 19.004649 1.107539 0.000269 0.000204 -0.000533 df H 15.678529 24.526817 21.497533 0.000384 -0.000176 -0.000150 df H 16.562819 22.369030 23.950241 -0.000610 -0.000391 0.000237 df H 13.712160 24.183237 24.266076 -0.000171 -0.000065 -0.000534 df H 12.384016 28.165019 21.828685 0.000082 0.000256 0.000018 df H 9.342901 28.492442 20.365064 -0.000076 -0.000429 -0.000103 df H 11.099106 31.257198 21.264835 -0.000264 0.000098 -0.000198 df H 21.640084 31.989165 22.357216 -0.000033 0.000381 -0.000152 df H 24.183554 29.871581 21.564567 -0.000132 -0.000240 -0.000164 df H 21.125914 28.629740 22.306286 -0.000153 0.000706 -0.000169 df H 22.562454 33.122258 5.164698 -0.000021 0.000108 -0.000135 df H 22.076948 29.890695 4.302795 -0.000080 0.000344 0.000045 df H 24.889089 30.774387 5.954759 -0.000111 -0.000152 -0.000176 df H 10.240308 27.332415 4.466721 -0.000119 -0.000204 0.000167 df H 13.523281 27.052464 3.727014 0.000047 0.000157 -0.000135 df H 11.979388 30.072822 3.461770 -0.000478 0.000026 -0.000227 df H 20.576198 24.313390 1.505844 0.000103 -0.000076 -0.000240 df H 20.922352 26.310951 4.223129 0.000430 -0.000286 -0.000652 df H 18.745890 23.743893 4.316271 0.000251 0.000473 0.000355 df H 30.106168 29.259517 6.060585 -0.000306 -0.000188 0.000088 df H 32.427752 29.538272 8.512774 0.000277 -0.000735 -0.000410 df H 29.219288 30.485108 9.110282 0.000595 -0.000404 0.000763 df H 30.364268 30.182690 18.470862 0.001219 -0.000718 -0.000490 df H 33.253157 28.510665 19.116782 0.000371 -0.000781 0.000729 df H 30.725907 28.443847 21.374276 -0.000074 -0.000597 -0.000118 df H 21.653862 19.078176 23.693340 -0.000499 -0.001024 -0.001001 df H 24.014216 20.995160 25.218400 -0.000606 0.000356 0.000301 df H 24.786080 19.191258 22.431034 0.000047 0.000987 0.000564 df H 30.944979 21.509875 21.337950 -0.000480 0.000370 0.000121 df H 32.292946 18.537318 22.267319 -0.000563 0.000751 -0.000228 df H 28.941820 19.008677 22.443377 0.000078 0.000049 0.000019 df H 25.160080 8.394518 22.358250 -0.000379 -0.000035 0.000148 df H 25.100106 11.764926 22.463305 -0.001029 0.000333 -0.000394 df H 27.949990 10.125240 23.261695 -0.000685 0.000822 0.000275 df H 26.685839 7.088007 5.887612 0.000197 0.000057 0.000038 df H 29.235825 9.039146 4.766854 0.000071 0.000156 -0.000108 df H 26.037635 10.191433 4.713168 -0.000074 0.000099 -0.000038 df H 29.882041 21.455557 4.620265 -0.000220 0.000063 0.000130 df H 28.075286 18.630837 4.147369 0.000256 -0.000130 0.000028 df H 31.436575 18.602313 3.628603 0.000211 0.000464 0.000288 df H 24.369286 14.625295 5.158033 -0.000088 -0.000490 -0.000325 df H 22.596569 16.847546 3.320427 -0.000383 -0.000069 -0.000001 df H 23.445095 13.858094 1.958367 -0.000723 0.000647 -0.000517 df H 17.375870 4.340671 8.048904 0.000113 0.000077 -0.000619 df H 19.519500 1.825584 8.804069 0.000006 0.000360 0.000235 df H 19.547765 3.162513 5.694009 0.000749 -0.000735 -0.000218 df H 25.168550 5.379834 18.388701 0.000031 -0.000077 0.000540 df H 24.253896 2.303917 17.314138 0.000134 0.000595 -0.000548 df H 23.464836 3.269965 20.466264 -0.000655 -0.000543 -0.000654 df H 22.694696 14.893710 23.384486 0.000397 0.000973 0.000761 df H 21.541937 12.098492 24.925805 0.000704 -0.000252 -0.000859 df H 19.754154 14.972194 25.081090 -0.000472 -0.000275 -0.000063 df binding energy -20.7598250Ha -564.90382eV -13027.247kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.2784222Ha Electrostatic = 2.2831967Ha Exchange-correlation = 7.3123554Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3828771Ha ===================== Total DFT-D energy = -18978.9422351Ha Total Energy Binding E Time Iter Ef -18978.942235Ha -20.7598250Ha 23.6m 14 Df binding energy extrapolated to T=0K -20.7598250 Ha -564.90382 eV Evaluating last optimization step: Predicted energy change = -0.005386 Ha Actual energy change = -0.000806 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.190884 10.422095 9.337224 2 S 6.989987 10.896663 11.369554 3 Au 8.597280 10.711460 4.487287 4 S 7.421310 11.402262 2.506001 5 Au 9.447845 12.928274 6.933882 6 Au 11.707945 14.082694 8.419539 7 Au 7.020787 13.399439 5.461077 8 Au 7.593418 8.064005 6.921150 9 Au 5.417139 9.412902 8.308085 10 Au 8.474681 5.733794 5.461770 11 Au 12.191552 11.779418 7.040163 12 Au 14.193121 10.691935 8.512523 13 Au 11.679197 14.062005 5.586732 14 Au 14.296903 10.548706 5.625541 15 Au 7.146377 11.040826 6.856537 16 S 3.718314 8.224668 9.531788 17 S 16.170690 9.837016 4.280134 18 Au 12.676743 8.800085 7.093748 19 Au 10.885363 11.080673 9.399426 20 S 11.795340 12.158947 11.364972 21 Au 11.394424 10.875710 4.566331 22 S 12.224572 11.781084 2.467566 23 Au 12.661489 6.343277 8.546990 24 S 11.306933 16.260449 4.680678 25 S 11.301780 16.156547 9.557985 26 Au 10.400382 6.990112 6.989451 27 S 14.442606 5.385831 9.908364 28 Au 12.783218 6.324702 5.769028 29 S 14.769818 5.380674 4.750250 30 S 16.131318 9.724070 9.570393 31 Au 8.427648 5.716784 8.332734 32 S 6.682110 4.589813 9.520406 33 S 7.080794 4.400387 4.012654 34 S 6.732488 15.395212 4.149687 35 Au 9.982814 8.393889 9.413473 36 S 10.120986 6.818122 11.194263 37 Au 10.051193 8.379858 4.539714 38 S 10.512921 7.160853 2.517219 39 Au 6.950104 13.389163 8.271809 40 Au 5.524660 9.297026 5.493972 41 S 4.002367 7.930297 4.221528 42 S 6.669366 15.591016 9.188255 43 Au 5.209893 6.408057 9.541527 44 Au 5.560682 6.195573 4.065776 45 Au 8.979596 15.843897 9.446193 46 Au 9.039738 15.787058 4.311189 47 Au 15.233813 7.584863 9.699863 48 Au 15.432326 7.620237 4.499212 49 Au 10.902163 5.150450 3.683197 50 S 11.504477 3.065881 4.595812 51 Au 11.302330 3.095721 6.926475 52 Au 10.729818 4.827190 10.130341 53 S 10.921601 2.684487 9.203520 54 Au 13.782992 12.970099 3.799541 55 S 15.781504 13.698517 4.816374 56 Au 15.726258 13.756134 7.153098 57 Au 13.771369 12.952912 10.344559 58 S 15.891993 13.533042 9.480073 59 Au 5.382361 11.757377 3.636564 60 S 3.233052 12.062779 4.552408 61 Au 3.394900 12.268571 6.883306 62 Au 5.167834 11.867221 10.257863 63 S 3.342935 12.854440 9.143242 64 Au 9.907891 9.929809 6.936688 65 C 3.718319 8.553546 2.520803 66 C 7.744341 4.450642 2.296360 67 C 3.713851 8.755395 11.293050 68 C 7.244550 4.414482 11.261291 69 C 1.844342 11.997064 9.784091 70 C 2.759197 13.787996 4.107817 71 C 7.301808 9.836319 1.546820 72 C 7.919689 12.283984 12.134984 73 C 5.946543 15.512885 10.874206 74 C 11.716593 15.982205 11.339440 75 C 12.098704 16.484263 3.037549 76 C 6.390601 14.973295 2.396072 77 C 10.884867 12.903644 1.894498 78 C 16.104504 15.422727 4.288399 79 C 16.506519 15.086291 10.243326 80 C 12.339637 10.729252 12.383274 81 C 16.224198 10.296135 11.315410 82 C 13.902255 5.356194 11.665310 83 C 14.501804 4.776167 3.037629 84 C 15.820140 10.259162 2.526326 85 C 12.120371 7.849564 1.962193 86 C 10.195760 1.887966 4.080042 87 C 12.549175 2.068561 9.794992 88 C 11.115210 7.310242 12.646462 89 H 3.273519 7.738297 1.936366 90 H 4.640686 8.896587 2.045253 91 H 3.011989 9.390027 2.600964 92 H 7.030058 3.915590 1.657108 93 H 8.716070 3.940416 2.288470 94 H 7.876294 5.476981 1.940665 95 H 4.708046 8.674711 11.743922 96 H 3.002090 8.114804 11.830134 97 H 3.384635 9.801877 11.331398 98 H 8.120562 3.753292 11.252967 99 H 6.430531 3.956375 11.837760 100 H 7.528291 5.382101 11.690130 101 H 1.902300 11.972927 10.879081 102 H 1.777764 10.977020 9.388510 103 H 0.969767 12.579617 9.470836 104 H 1.684131 13.894750 4.294528 105 H 2.974228 13.952181 3.045237 106 H 3.321017 14.509497 4.714256 107 H 6.738892 9.079502 2.102046 108 H 8.323318 9.469387 1.384289 109 H 6.818045 10.056827 0.586084 110 H 8.296720 12.979033 11.376005 111 H 8.764667 11.837181 12.673922 112 H 7.256163 12.797218 12.841055 113 H 6.553339 14.904286 11.551242 114 H 4.944050 15.077551 10.776728 115 H 5.873394 16.540597 11.252866 116 H 11.451439 16.927937 11.830929 117 H 12.797385 15.807360 11.411477 118 H 11.179352 15.150206 11.803978 119 H 11.939537 17.527544 2.733041 120 H 11.682618 15.817475 2.276941 121 H 13.170739 16.285104 3.151123 122 H 5.418938 14.463691 2.363687 123 H 7.156212 14.315548 1.972251 124 H 6.339219 15.913852 1.831890 125 H 10.888455 12.866092 0.796858 126 H 11.071632 13.923156 2.234783 127 H 9.919898 12.564727 2.284072 128 H 15.931498 15.483470 3.207123 129 H 17.160027 15.630980 4.504766 130 H 15.462181 16.132024 4.820953 131 H 16.068079 15.971991 9.774359 132 H 17.596813 15.087194 10.116165 133 H 16.259450 15.051835 11.310780 134 H 11.458731 10.095736 12.537976 135 H 12.707776 11.110160 13.345003 136 H 13.116229 10.155577 11.869992 137 H 16.375378 11.382536 11.291557 138 H 17.088691 9.809526 11.783358 139 H 15.315351 10.058958 11.876523 140 H 13.314141 4.442188 11.831476 141 H 13.282404 6.225730 11.887069 142 H 14.790498 5.358046 12.309559 143 H 14.121538 3.750812 3.115590 144 H 15.470932 4.783310 2.522510 145 H 13.778523 5.393074 2.494101 146 H 15.812895 11.353792 2.444939 147 H 14.856802 9.859014 2.194693 148 H 16.635519 9.843920 1.920174 149 H 12.895671 7.739373 2.729513 150 H 11.957590 8.915337 1.757094 151 H 12.406610 7.333388 1.036323 152 H 9.194915 2.296984 4.259296 153 H 10.329275 0.966057 4.658912 154 H 10.344232 1.673530 3.013140 155 H 13.318623 2.846885 9.730882 156 H 12.834609 1.219180 9.162247 157 H 12.417056 1.730391 10.830281 158 H 12.009516 7.881412 12.374537 159 H 11.399502 6.402246 13.190168 160 H 10.453448 7.922944 13.272341 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.006492 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2362 primitive internals Geometry optimization: predicted energy change is -0.002204 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.175607 Norm of Displacement of Cartesian Coordinates: 0.783982 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 50 -18978.9422351 -0.0008064 0.004595 0.186702 Step 50 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.806417E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.459538E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.186702E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.558456Ha -20.3760462Ha 1.47E-02 23.7m 1 Ef -18978.555263Ha -20.3728530Ha 1.15E-02 23.7m 2 Ef -18978.563144Ha -20.3807339Ha 2.55E-03 23.7m 3 Ef -18978.562453Ha -20.3800433Ha 1.20E-03 23.7m 4 Ef -18978.562337Ha -20.3799269Ha 7.51E-04 23.7m 5 Ef -18978.562296Ha -20.3798864Ha 3.83E-04 23.8m 6 Ef -18978.562311Ha -20.3799007Ha 9.42E-05 23.8m 7 Ef -18978.562324Ha -20.3799139Ha 5.24E-05 23.8m 8 Ef -18978.562335Ha -20.3799246Ha 2.54E-05 23.8m 9 Ef -18978.562337Ha -20.3799265Ha 1.42E-05 23.8m 10 Ef -18978.562337Ha -20.3799272Ha 8.15E-06 23.9m 11 Ef -18978.562337Ha -20.3799266Ha 3.96E-06 23.9m 12 Ef -18978.562336Ha -20.3799261Ha 2.11E-06 23.9m 13 Ef -18978.562336Ha -20.3799259Ha 1.11E-06 23.9m 14 Ef -18978.562336Ha -20.3799259Ha 6.25E-07 23.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16492Ha -4.488eV Energy of Lowest Unoccupied Molecular Orbital: -0.12025Ha -3.272eV 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 15.456179 19.711398 17.641601 0.004036 -0.000644 0.000088 df S 13.210337 20.628761 21.487466 0.000628 -0.001430 -0.003302 df Au 16.242478 20.241344 8.479640 -0.000894 -0.005457 -0.000926 df S 14.031787 21.539318 4.730061 0.000120 0.001618 0.001705 df Au 17.844624 24.434247 13.102697 -0.001343 0.005242 -0.000921 df Au 22.114526 26.614135 15.913504 0.004786 -0.000430 0.000945 df Au 13.267008 25.329062 10.307908 -0.003517 -0.001384 0.001507 df Au 14.334709 15.250205 13.075689 -0.005003 -0.002456 -0.001673 df Au 10.221746 17.793043 15.694237 -0.003697 -0.000445 0.000147 df Au 15.999268 10.849034 10.318781 -0.001364 -0.003264 -0.000404 df Au 23.030746 22.258879 13.310420 -0.007089 -0.003017 0.000179 df Au 26.811438 20.200924 16.094037 -0.001011 0.005327 0.001169 df Au 22.066244 26.570265 10.559676 0.001173 0.000917 -0.000002 df Au 26.998340 19.946206 10.646740 0.003035 0.000940 -0.000040 df Au 13.493353 20.875626 12.948836 0.006824 -0.000050 -0.000223 df S 7.022766 15.516413 17.996867 0.000854 0.000549 -0.001000 df S 30.537313 18.602163 8.102495 0.000370 -0.000340 -0.000430 df Au 23.940102 16.631674 13.414288 0.006583 0.000879 -0.000721 df Au 20.544937 20.950836 17.770376 0.001540 -0.000034 0.000033 df S 22.257527 22.998690 21.481680 -0.000951 -0.000426 -0.000281 df Au 21.527180 20.546268 8.634550 0.001420 0.004680 0.002366 df S 23.092907 22.251826 4.665730 0.000100 -0.001880 -0.000822 df Au 23.920396 11.983332 16.148671 0.003198 -0.002136 -0.000860 df S 21.368472 30.726258 8.848154 -0.001799 -0.000153 0.000316 df S 21.345369 30.535256 18.060962 -0.001393 -0.000458 -0.000468 df Au 19.638077 13.213282 13.211699 -0.008204 0.003582 0.000391 df S 27.316428 10.157912 18.679016 -0.000442 0.001225 0.000379 df Au 24.139886 11.957851 10.899313 -0.001642 0.000448 0.004254 df S 27.891580 10.178029 8.968637 -0.000268 -0.000161 -0.001417 df S 30.488565 18.371138 18.066402 -0.000777 -0.004068 -0.000484 df Au 15.897915 10.811720 15.739818 0.005629 -0.001009 0.002607 df S 12.627022 8.644934 17.990154 -0.001097 0.002306 -0.001216 df S 13.361523 8.337970 7.574528 0.000196 -0.000067 0.000382 df S 12.726776 29.097746 7.821479 0.001704 -0.001279 -0.000740 df Au 18.832736 15.869718 17.796709 -0.009164 -0.000290 0.000982 df S 19.068912 12.905417 21.180307 0.012483 0.000548 -0.005775 df Au 18.990649 15.837074 8.589052 0.000810 0.002224 -0.001689 df S 19.897352 13.538563 4.777463 0.002763 -0.000647 0.000969 df Au 13.120657 25.313630 15.623339 -0.003460 0.000752 -0.000624 df Au 10.431075 17.586439 10.369570 -0.000966 0.000733 0.004440 df S 7.552284 15.016798 7.957745 0.002155 -0.000093 -0.002561 df S 12.587784 29.475509 17.347450 0.002290 0.000548 -0.000029 df Au 9.841521 12.080344 18.018201 -0.001243 -0.000668 0.000986 df Au 10.495420 11.736147 7.665310 -0.000734 -0.000405 -0.000228 df Au 16.954885 29.946131 17.849966 -0.000413 0.001123 0.000065 df Au 17.084450 29.838141 8.146581 -0.000280 0.000053 -0.000491 df Au 28.808524 14.319567 18.305126 -0.000630 -0.000005 -0.000412 df Au 29.137380 14.413052 8.503187 -0.000085 0.000230 0.000488 df Au 20.612887 9.736515 6.978999 -0.004599 -0.002325 -0.002356 df S 21.732169 5.795076 8.706232 -0.000822 0.002209 0.000667 df Au 21.321345 5.842247 13.108503 0.006231 -0.002470 0.000494 df Au 20.189473 9.126737 19.177159 -0.001739 -0.001045 0.000311 df S 20.595011 5.083662 17.413922 -0.003574 0.001312 0.001488 df Au 26.024257 24.510284 7.186903 0.000816 0.000616 -0.001625 df S 29.806378 25.885776 9.097735 -0.002677 -0.002424 0.001269 df Au 29.688839 25.973887 13.512217 0.004670 0.002502 -0.000662 df Au 25.975473 24.487107 19.526229 0.000809 -0.000637 0.001493 df S 29.997523 25.522539 17.903704 -0.002219 -0.000095 -0.001914 df Au 10.185710 22.202025 6.880738 0.000491 0.005349 -0.002264 df S 6.127229 22.770505 8.614228 0.002140 -0.001578 0.001545 df Au 6.432658 23.131538 13.020152 -0.004556 -0.001253 0.000676 df Au 9.806201 22.437028 19.313007 -0.002574 0.000858 0.005680 df S 6.295766 24.260774 17.284387 0.003582 -0.000160 -0.002828 df Au 18.711982 18.769943 13.111814 0.001843 -0.001676 -0.002422 df C 7.023171 16.204316 4.745806 -0.000028 -0.000598 -0.000111 df C 14.617790 8.434212 4.332657 0.000280 0.000059 -0.000156 df C 7.008275 16.512724 21.326964 -0.000026 -0.000419 0.000062 df C 13.645305 8.290762 21.291476 0.000541 -0.000342 -0.000059 df C 3.498846 22.625173 18.553699 -0.000977 0.001443 0.000010 df C 5.281913 26.048652 7.791454 -0.001600 -0.000957 -0.000261 df C 13.810370 18.565675 2.944253 0.000536 -0.000323 -0.000691 df C 15.022704 23.255429 22.856556 -0.000193 -0.000142 0.000579 df C 11.199044 29.337421 20.524290 0.000071 -0.000078 0.000047 df C 22.121813 30.216412 21.430039 -0.000043 -0.000229 0.000112 df C 22.864413 31.152486 5.743693 -0.000133 -0.000160 -0.000052 df C 12.109914 28.300710 4.501719 -0.000637 -0.000164 0.000238 df C 20.561495 24.368419 3.571170 -0.000433 -0.000207 0.000429 df C 30.420757 29.147587 8.111131 0.000898 -0.000745 -0.000141 df C 31.144579 28.470442 19.325206 0.001116 -0.000203 0.001319 df C 23.258444 20.303614 23.424657 0.000714 -0.001316 0.000427 df C 30.718426 19.426166 21.367992 -0.000270 0.000163 0.000429 df C 26.410396 10.038293 22.029988 0.000532 0.001103 0.000322 df C 27.387284 9.039177 5.730327 0.000194 0.000065 0.000300 df C 29.875949 19.405334 4.789661 -0.000162 0.000136 -0.000327 df C 22.961173 14.837993 3.801172 -0.000486 0.000602 -0.000112 df C 19.261648 3.575517 7.704568 0.000425 0.000348 0.000402 df C 23.684619 3.957872 18.536055 0.000034 0.000544 -0.000413 df C 21.021931 13.848460 23.865708 -0.003820 0.000826 0.002970 df H 6.177965 14.668034 3.637964 0.000265 -0.000234 -0.000073 df H 8.769436 16.848527 3.848804 -0.000203 0.000050 0.000165 df H 5.693093 17.788112 4.898487 -0.000148 -0.000122 -0.000020 df H 13.266379 7.430561 3.120384 0.000182 -0.000266 0.000089 df H 16.451676 7.464657 4.315949 0.000056 0.000134 0.000100 df H 14.873512 10.375200 3.666288 -0.000134 -0.000208 -0.000070 df H 8.887810 16.366723 22.178758 -0.000151 -0.000180 0.000061 df H 5.667215 15.294089 22.337593 -0.000112 -0.000034 0.000015 df H 6.377892 18.486996 21.403502 0.000012 0.000227 -0.000127 df H 15.299759 7.039868 21.290845 0.000384 0.000529 -0.000056 df H 12.089477 7.415528 22.348457 0.000191 -0.000234 0.000172 df H 14.168160 10.111077 22.125617 -0.000054 0.000123 0.000055 df H 3.631219 22.613936 20.622316 0.000310 -0.000940 -0.000025 df H 3.382968 20.685277 17.839505 -0.000347 0.000093 -0.000395 df H 1.827441 23.701914 17.966809 -0.000055 0.000095 0.000633 df H 3.254634 26.279487 8.153377 0.000150 -0.000016 -0.000397 df H 5.682946 26.355293 5.782028 0.001061 0.000808 0.000534 df H 6.368113 27.392067 8.935559 -0.000236 0.000375 0.001194 df H 12.764203 17.135824 4.012884 -0.000861 0.000506 -0.000582 df H 15.742287 17.881897 2.629316 -0.000209 -0.000319 0.000479 df H 12.881411 18.962629 1.132220 0.000300 0.000337 -0.000416 df H 15.735862 24.524279 21.383141 0.000500 -0.000322 -0.000420 df H 16.622691 22.416374 23.875051 -0.000301 -0.000134 0.000374 df H 13.801956 24.277399 24.183481 -0.000217 0.000031 -0.000416 df H 12.330608 28.182739 21.812931 0.000037 0.000283 0.000042 df H 9.301923 28.524757 20.328055 -0.000007 -0.000313 -0.000033 df H 11.064080 31.280611 21.237362 -0.000348 0.000061 -0.000183 df H 21.614820 32.004044 22.353849 0.000051 0.000251 -0.000152 df H 24.164531 29.891567 21.573086 -0.000168 -0.000191 -0.000129 df H 21.107723 28.643223 22.309732 -0.000308 0.000486 -0.000032 df H 22.562366 33.124411 5.171147 -0.000019 0.000059 -0.000062 df H 22.077706 29.892599 4.305468 -0.000214 0.000228 -0.000079 df H 24.890230 30.777133 5.958719 -0.000154 -0.000121 -0.000124 df H 10.275060 27.336664 4.420958 -0.000059 -0.000224 0.000069 df H 13.564267 27.058379 3.713875 0.000010 0.000171 -0.000142 df H 12.023163 30.078981 3.436814 -0.000454 -0.000017 -0.000128 df H 20.576133 24.297453 1.497376 -0.000045 -0.000100 -0.000099 df H 20.903919 26.296874 4.216786 0.000372 -0.000104 -0.000614 df H 18.735968 23.721693 4.297680 0.000187 0.000433 0.000331 df H 30.106303 29.265863 6.066376 -0.000238 -0.000187 0.000213 df H 32.414201 29.538154 8.531222 0.000429 -0.000694 -0.000400 df H 29.204595 30.489683 9.111518 0.000778 -0.000331 0.000552 df H 30.308295 30.136044 18.429860 0.001072 -0.000533 -0.000447 df H 33.204837 28.477335 19.082465 0.000390 -0.001041 0.000643 df H 30.679616 28.420621 21.343398 -0.000180 -0.000481 -0.000188 df H 21.580526 19.132419 23.734076 -0.000013 -0.000581 -0.000841 df H 23.967760 21.027064 25.234778 -0.000775 0.000185 0.000166 df H 24.709606 19.190275 22.460561 0.000056 0.000768 0.000457 df H 31.008635 21.478590 21.332009 -0.000432 0.000259 0.000038 df H 32.365076 18.495503 22.218873 -0.000063 0.000429 -0.000025 df H 29.016652 18.973394 22.451964 0.000290 -0.000033 0.000016 df H 25.311473 8.304845 22.349169 -0.000256 -0.000035 0.000131 df H 25.261518 11.673175 22.530197 -0.000113 -0.000481 -0.000809 df H 28.136692 10.012744 23.179658 -0.000156 0.000734 0.000471 df H 26.669482 7.101064 5.874741 0.000183 0.000089 0.000014 df H 29.220047 9.054646 4.759602 0.000097 0.000157 -0.000061 df H 26.021069 10.205370 4.703468 -0.000078 0.000073 -0.000015 df H 29.868772 21.473954 4.636613 -0.000273 0.000074 0.000112 df H 28.052442 18.655715 4.162947 0.000163 -0.000163 -0.000037 df H 31.412234 18.615796 3.640842 0.000223 0.000426 0.000165 df H 24.389610 14.626093 5.287481 -0.000085 -0.000428 -0.000346 df H 22.671271 16.854431 3.411965 -0.000119 0.000094 0.000265 df H 23.548402 13.863613 2.065789 -0.000373 0.000535 -0.000394 df H 17.370244 4.350264 8.039843 0.000077 0.000136 -0.000612 df H 19.503693 1.823891 8.785751 -0.000156 0.000238 0.000181 df H 19.550109 3.186900 5.686759 0.000674 -0.000639 -0.000096 df H 25.118772 5.447015 18.398697 -0.000037 0.000255 0.000654 df H 24.241950 2.349550 17.352357 0.000303 0.000390 -0.000467 df H 23.453270 3.331246 20.499281 -0.000271 -0.000598 -0.000517 df H 22.709463 14.893248 23.282444 -0.000254 0.000830 0.000562 df H 21.562001 12.144777 24.911790 0.000547 -0.000047 -0.000549 df H 19.821559 15.043580 25.063033 -0.000267 -0.000418 0.000087 df binding energy -20.7634665Ha -565.00291eV -13029.532kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.3569737Ha Electrostatic = 2.3559709Ha Exchange-correlation = 7.3151546Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3835406Ha ===================== Total DFT-D energy = -18978.9458765Ha Total Energy Binding E Time Iter Ef -18978.945877Ha -20.7634665Ha 24.0m 16 Df binding energy extrapolated to T=0K -20.7634665 Ha -565.00291 eV Evaluating last optimization step: Predicted energy change = -0.002204 Ha Actual energy change = -0.003641 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.179058 10.430823 9.335533 2 S 6.990609 10.916270 11.370677 3 Au 8.595149 10.711258 4.487232 4 S 7.425302 11.398116 2.503040 5 Au 9.442968 12.930047 6.933649 6 Au 11.702503 14.083593 8.421063 7 Au 7.020598 13.403562 5.454710 8 Au 7.585601 8.070061 6.919356 9 Au 5.409115 9.415673 8.305032 10 Au 8.466448 5.741061 5.460464 11 Au 12.187346 11.778892 7.043571 12 Au 14.188002 10.689869 8.516597 13 Au 11.676954 14.060379 5.587940 14 Au 14.286906 10.555078 5.634012 15 Au 7.140375 11.046906 6.852229 16 S 3.716288 8.210932 9.523532 17 S 16.159650 9.843841 4.287656 18 Au 12.668556 8.801103 7.098535 19 Au 10.871913 11.086705 9.403678 20 S 11.778176 12.170383 11.367616 21 Au 11.391693 10.872617 4.569207 22 S 12.220240 11.775159 2.468998 23 Au 12.658128 6.341306 8.545509 24 S 11.307708 16.259635 4.682242 25 S 11.295483 16.158562 9.557449 26 Au 10.392023 6.992168 6.991330 27 S 14.455231 5.375336 9.884510 28 Au 12.774277 6.327822 5.767668 29 S 14.759589 5.385981 4.745998 30 S 16.133854 9.721588 9.560328 31 Au 8.412814 5.721316 8.329153 32 S 6.681932 4.574702 9.519979 33 S 7.070614 4.412264 4.008268 34 S 6.734720 15.397864 4.138948 35 Au 9.965855 8.397893 9.417613 36 S 10.090833 6.829252 11.208136 37 Au 10.049419 8.380619 4.545130 38 S 10.529225 7.164299 2.528124 39 Au 6.943153 13.395396 8.267515 40 Au 5.519887 9.306343 5.487340 41 S 3.996497 7.946547 4.211058 42 S 6.661168 15.597767 9.179875 43 Au 5.207909 6.392643 9.534822 44 Au 5.553937 6.210501 4.056307 45 Au 8.972139 15.846810 9.445795 46 Au 9.040701 15.789664 4.310985 47 Au 15.244814 7.577588 9.686655 48 Au 15.418837 7.627059 4.499693 49 Au 10.907870 5.152342 3.693127 50 S 11.500169 3.066622 4.607140 51 Au 11.282770 3.091584 6.936721 52 Au 10.683809 4.829661 10.148115 53 S 10.898410 2.690158 9.215051 54 Au 13.771444 12.970283 3.803145 55 S 15.772856 13.698163 4.814314 56 Au 15.710657 13.744789 7.150357 57 Au 13.745629 12.958019 10.332836 58 S 15.874006 13.505946 9.474232 59 Au 5.390045 11.748806 3.641130 60 S 3.242390 12.049633 4.558453 61 Au 3.404016 12.240683 6.889968 62 Au 5.189218 11.873164 10.220003 63 S 3.331576 12.838248 9.146504 64 Au 9.901954 9.932626 6.938473 65 C 3.716502 8.574955 2.511372 66 C 7.735401 4.463193 2.292743 67 C 3.708619 8.738157 11.285743 68 C 7.220785 4.387282 11.266964 69 C 1.851510 11.972726 9.818195 70 C 2.795068 13.784353 4.123060 71 C 7.308133 9.824532 1.558032 72 C 7.949673 12.306243 12.095169 73 C 5.926279 15.524695 10.860986 74 C 11.706360 15.989837 11.340289 75 C 12.099326 16.485185 3.039432 76 C 6.408291 14.976091 2.382207 77 C 10.880675 12.895212 1.889782 78 C 16.097971 15.424239 4.292226 79 C 16.481001 15.065909 10.226459 80 C 12.307839 10.744210 12.395794 81 C 16.255491 10.279884 11.307455 82 C 13.975780 5.312036 11.657768 83 C 14.492727 4.783327 3.032358 84 C 15.809671 10.268860 2.534580 85 C 12.150530 7.851928 2.011494 86 C 10.192825 1.892082 4.077082 87 C 12.533361 2.094416 9.808858 88 C 11.124327 7.328289 12.629189 89 H 3.269238 7.761989 1.925128 90 H 4.640586 8.915857 2.036700 91 H 3.012655 9.413063 2.592168 92 H 7.020265 3.932084 1.651236 93 H 8.705852 3.950127 2.283902 94 H 7.870723 5.490319 1.940116 95 H 4.703226 8.660897 11.736493 96 H 2.998961 8.093283 11.820545 97 H 3.375035 9.782897 11.326246 98 H 8.096284 3.725338 11.266630 99 H 6.397476 3.924128 11.826294 100 H 7.497468 5.350552 11.708372 101 H 1.921558 11.966779 10.912859 102 H 1.790189 10.946177 9.440260 103 H 0.967040 12.542513 9.507626 104 H 1.722278 13.906506 4.314581 105 H 3.007286 13.946620 3.059718 106 H 3.369860 14.495257 4.728494 107 H 6.754525 9.067887 2.123527 108 H 8.330460 9.462693 1.391374 109 H 6.816549 10.034591 0.599145 110 H 8.327060 12.977690 11.315471 111 H 8.796349 11.862234 12.634133 112 H 7.303681 12.847047 12.797347 113 H 6.525077 14.913663 11.542906 114 H 4.922366 15.094651 10.757143 115 H 5.854859 16.552986 11.238328 116 H 11.438070 16.935811 11.829148 117 H 12.787319 15.817936 11.415986 118 H 11.169726 15.157341 11.805802 119 H 11.939490 17.528684 2.736453 120 H 11.683019 15.818482 2.278356 121 H 13.171342 16.286557 3.153218 122 H 5.437327 14.465940 2.339470 123 H 7.177901 14.318677 1.965298 124 H 6.362384 15.917111 1.818684 125 H 10.888421 12.857658 0.792377 126 H 11.061877 13.915706 2.231427 127 H 9.914647 12.552979 2.274234 128 H 15.931570 15.486828 3.210188 129 H 17.152856 15.630918 4.514528 130 H 15.454406 16.134446 4.821608 131 H 16.038459 15.947308 9.752662 132 H 17.571243 15.069557 10.098006 133 H 16.234954 15.039545 11.294440 134 H 11.419922 10.124440 12.559532 135 H 12.683193 11.127043 13.353669 136 H 13.075760 10.155056 11.885617 137 H 16.409063 11.365980 11.288413 138 H 17.126861 9.787399 11.757721 139 H 15.354951 10.040288 11.881068 140 H 13.394255 4.394735 11.826671 141 H 13.367820 6.177178 11.922467 142 H 14.889296 5.298516 12.266147 143 H 14.112882 3.757721 3.108779 144 H 15.462583 4.791513 2.518673 145 H 13.769757 5.400449 2.488968 146 H 15.805873 11.363527 2.453590 147 H 14.844713 9.872179 2.202937 148 H 16.622638 9.851055 1.926651 149 H 12.906426 7.739795 2.798015 150 H 11.997120 8.918981 1.805534 151 H 12.461278 7.336308 1.093168 152 H 9.191937 2.302061 4.254501 153 H 10.320910 0.965161 4.649219 154 H 10.345472 1.686435 3.009303 155 H 13.292282 2.882436 9.736171 156 H 12.828287 1.243329 9.182472 157 H 12.410936 1.762820 10.847752 158 H 12.017330 7.881167 12.320539 159 H 11.410120 6.426739 13.182752 160 H 10.489117 7.960720 13.262786 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003873 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.439573 Norm of Displacement of Cartesian Coordinates: 1.541716 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 51 -18978.9458765 -0.0036415 0.003838 0.355155 Step 51 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.364146E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.383809E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.355155E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.548993Ha -20.3665831Ha 1.49E-02 24.1m 1 Ef -18978.559198Ha -20.3767876Ha 1.16E-02 24.1m 2 Ef -18978.567098Ha -20.3846878Ha 2.74E-03 24.1m 3 Ef -18978.566396Ha -20.3839862Ha 1.23E-03 24.2m 4 Ef -18978.566259Ha -20.3838495Ha 6.94E-04 24.2m 5 Ef -18978.566227Ha -20.3838169Ha 3.03E-04 24.2m 6 Ef -18978.566246Ha -20.3838358Ha 1.05E-04 24.2m 7 Ef -18978.566256Ha -20.3838459Ha 5.65E-05 24.2m 8 Ef -18978.566264Ha -20.3838538Ha 2.78E-05 24.3m 9 Ef -18978.566265Ha -20.3838553Ha 1.45E-05 24.3m 10 Ef -18978.566266Ha -20.3838561Ha 8.23E-06 24.3m 11 Ef -18978.566266Ha -20.3838559Ha 4.22E-06 24.3m 12 Ef -18978.566266Ha -20.3838557Ha 2.37E-06 24.3m 13 Ef -18978.566266Ha -20.3838555Ha 1.28E-06 24.4m 14 Ef -18978.566266Ha -20.3838555Ha 7.48E-07 24.4m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16540Ha -4.501eV Energy of Lowest Unoccupied Molecular Orbital: -0.12030Ha -3.274eV 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 15.408884 19.753050 17.641065 0.003196 0.000819 0.000773 df S 13.215512 20.719207 21.501563 -0.001995 -0.000972 -0.003495 df Au 16.224428 20.237908 8.485268 -0.001473 -0.006058 -0.001578 df S 14.048195 21.509384 4.715723 0.000111 0.001601 0.001586 df Au 17.821946 24.441414 13.105262 -0.001461 0.004957 -0.000986 df Au 22.085430 26.617836 15.921718 0.005159 -0.000716 0.001396 df Au 13.265597 25.350370 10.287472 -0.003637 -0.001659 0.001618 df Au 14.303187 15.278972 13.077004 -0.004721 -0.002521 -0.001462 df Au 10.196179 17.801176 15.698801 -0.003772 -0.000147 0.001060 df Au 15.962410 10.882953 10.320635 -0.001344 -0.002909 0.000012 df Au 23.010516 22.257338 13.326937 -0.005989 -0.003371 -0.000302 df Au 26.777872 20.193341 16.119771 -0.000962 0.005941 0.000913 df Au 22.055942 26.565412 10.567557 0.001494 0.000801 -0.000268 df Au 26.966738 19.952729 10.683473 0.002450 0.001189 0.000692 df Au 13.467280 20.904475 12.937449 0.006783 0.000358 -0.000824 df S 7.039726 15.451204 17.996960 -0.000226 0.000324 -0.000681 df S 30.504303 18.603699 8.143467 0.000307 -0.000269 -0.000186 df Au 23.900303 16.634903 13.438615 0.006396 0.001011 -0.000672 df Au 20.491015 20.979515 17.789454 0.001138 0.000381 0.000467 df S 22.198304 23.059976 21.486160 0.001416 -0.001255 -0.000220 df Au 21.510311 20.535657 8.648408 0.001440 0.004022 0.002152 df S 23.073638 22.229898 4.675521 0.000374 -0.002496 -0.000664 df Au 23.878566 11.982397 16.156843 0.003122 -0.001891 -0.002206 df S 21.373386 30.725966 8.859204 -0.001791 -0.000286 -0.000106 df S 21.309716 30.544359 18.059479 -0.000817 -0.000515 -0.000670 df Au 19.603677 13.223035 13.225436 -0.007974 0.003652 -0.000642 df S 27.309361 10.118660 18.625421 -0.000920 -0.000165 0.001299 df Au 24.099797 11.967406 10.904767 -0.001494 0.000605 0.003658 df S 27.842120 10.181754 8.968503 -0.000566 0.000142 -0.001438 df S 30.464999 18.362136 18.067575 -0.001050 -0.002630 0.000002 df Au 15.835103 10.837462 15.730579 0.004873 -0.000455 0.001101 df S 12.647958 8.569900 18.003827 0.000509 0.002093 -0.000129 df S 13.315189 8.393156 7.564594 0.000058 -0.000315 0.000421 df S 12.735366 29.113134 7.782394 0.001842 -0.000856 -0.000828 df Au 18.773570 15.888548 17.814428 -0.008211 0.000030 0.001256 df S 18.969227 12.937700 21.225646 0.010840 0.001609 -0.005111 df Au 18.974377 15.840874 8.613872 0.001422 0.002353 -0.001913 df S 19.950645 13.554185 4.824342 0.001477 -0.000783 0.002014 df Au 13.088920 25.342373 15.609689 -0.004809 -0.000110 0.001261 df Au 10.408855 17.629855 10.355204 -0.001378 0.001404 0.003495 df S 7.522443 15.088632 7.932559 0.002333 0.000352 -0.002163 df S 12.546884 29.506726 17.310781 0.002010 -0.000123 -0.000175 df Au 9.856049 12.005352 18.012547 -0.000955 -0.001040 0.000740 df Au 10.462936 11.803353 7.639147 -0.000479 -0.000289 -0.000474 df Au 16.915464 29.958853 17.851049 -0.000265 0.001001 0.000310 df Au 17.088174 29.854353 8.155636 -0.000461 0.000038 -0.000372 df Au 28.819094 14.288192 18.297987 0.000231 0.000165 -0.000697 df Au 29.086242 14.418498 8.519443 -0.000501 0.000248 0.000299 df Au 20.609260 9.734943 7.001395 -0.003350 -0.002177 -0.002439 df S 21.677785 5.772611 8.697157 -0.000768 0.003458 0.000655 df Au 21.264154 5.818303 13.098614 0.006088 -0.003222 0.000404 df Au 20.102125 9.162838 19.204691 -0.002010 -0.001730 0.001614 df S 20.580478 5.126967 17.420829 -0.003741 0.001847 0.000621 df Au 25.979526 24.507635 7.208099 -0.000130 0.000712 -0.000739 df S 29.771285 25.887028 9.098845 -0.002220 -0.003064 0.001106 df Au 29.635880 25.922177 13.511891 0.004143 0.003492 0.000364 df Au 25.900248 24.494312 19.489195 -0.000611 0.001244 0.000086 df S 29.948434 25.404094 17.889423 -0.002001 -0.002816 -0.001333 df Au 10.209957 22.173085 6.878279 -0.000272 0.005353 -0.001525 df S 6.159189 22.743092 8.612495 0.001313 -0.002515 0.001951 df Au 6.487029 23.052385 13.020071 -0.001538 -0.002113 0.000555 df Au 9.915967 22.468449 19.141381 0.001742 0.001540 -0.000715 df S 6.291076 24.221006 17.274417 0.002256 -0.000951 -0.000412 df Au 18.685254 18.782706 13.122868 0.002105 -0.001798 -0.002894 df C 7.004546 16.297886 4.726261 -0.000253 0.000118 0.000293 df C 14.588845 8.499670 4.330995 -0.000200 -0.000140 0.000083 df C 7.054546 16.453308 21.325501 -0.000324 -0.000241 0.000016 df C 13.586873 8.179017 21.323088 -0.000293 -0.000020 0.000494 df C 3.586291 22.530806 18.655854 -0.000402 0.000418 0.000364 df C 5.418049 26.046830 7.786919 0.000621 0.000307 -0.000032 df C 13.849563 18.479040 3.032420 0.000972 0.000653 -0.000298 df C 15.089583 23.361103 22.759064 0.000311 -0.000818 -0.000457 df C 11.102594 29.383421 20.463650 -0.000172 -0.000144 0.000038 df C 22.070891 30.248654 21.433826 -0.000011 0.000337 -0.000201 df C 22.865423 31.156270 5.754216 0.000231 0.000210 0.000139 df C 12.188528 28.297981 4.454098 -0.000521 0.000187 0.000138 df C 20.547287 24.342018 3.557300 -0.000097 -0.000331 -0.000135 df C 30.379617 29.160236 8.141776 0.000072 -0.000321 0.000013 df C 31.052077 28.390856 19.251435 -0.000046 -0.001153 0.000132 df C 23.156880 20.397657 23.481090 -0.001424 -0.000345 0.000372 df C 30.733806 19.405296 21.366593 0.000011 0.000505 -0.000046 df C 26.558232 9.873355 22.007295 0.000271 0.000556 0.000378 df C 27.341848 9.045821 5.727612 0.000018 0.000137 -0.000099 df C 29.849369 19.416921 4.832396 0.000019 0.000175 0.000132 df C 23.071112 14.832253 3.998389 -0.000735 0.000052 0.000184 df C 19.187024 3.587251 7.658401 0.000444 -0.000444 -0.000152 df C 23.700585 4.055856 18.519554 0.000180 0.000659 -0.000586 df C 21.170087 13.872352 23.709666 -0.003392 0.000044 0.001867 df H 6.144677 14.772434 3.613320 0.000120 -0.000394 -0.000159 df H 8.756330 16.930739 3.829250 0.000013 0.000137 -0.000098 df H 5.686221 17.889672 4.885458 -0.000026 -0.000319 -0.000083 df H 13.236368 7.518501 3.101925 0.000254 -0.000236 0.000107 df H 16.415771 7.515311 4.314642 0.000294 0.000007 0.000037 df H 14.864542 10.445207 3.683413 -0.000134 0.000027 -0.000016 df H 8.947056 16.326858 22.152273 0.000044 -0.000099 0.000034 df H 5.737104 15.223373 22.353104 -0.000317 -0.000064 -0.000139 df H 6.407371 18.420020 21.410304 0.000145 -0.000025 -0.000108 df H 15.240454 6.926657 21.351091 0.000302 0.000290 -0.000002 df H 12.001747 7.285111 22.319415 0.000180 -0.000366 0.000025 df H 14.079850 9.986669 22.198311 -0.000163 -0.000350 -0.000069 df H 3.765236 22.598065 20.720770 -0.000075 -0.000823 0.000236 df H 3.510506 20.567397 18.007791 -0.000498 0.000526 0.000018 df H 1.871253 23.544433 18.078123 -0.000145 0.000710 0.000637 df H 3.405380 26.350257 8.181290 -0.000004 -0.000372 -0.000492 df H 5.787208 26.312275 5.765678 0.000904 0.000522 0.000336 df H 6.569980 27.361008 8.894372 -0.000843 -0.000111 0.000577 df H 12.855299 17.062155 4.169239 -0.000810 0.000038 -0.000154 df H 15.788774 17.823056 2.706800 -0.000436 -0.000265 0.000723 df H 12.883845 18.793802 1.224737 0.000493 0.000245 -0.000163 df H 15.803141 24.567837 21.236144 0.000445 -0.000410 0.000156 df H 16.693669 22.538410 23.784706 0.000073 0.000207 0.000416 df H 13.910291 24.457393 24.065714 0.000113 0.000421 -0.000209 df H 12.196738 28.213105 21.770391 -0.000006 0.000264 0.000065 df H 9.199325 28.595492 20.234513 0.000036 -0.000095 0.000029 df H 10.976959 31.327077 21.176848 -0.000477 -0.000019 -0.000167 df H 21.545561 32.035404 22.348027 0.000186 0.000082 -0.000102 df H 24.115051 29.941454 21.592046 -0.000249 -0.000107 -0.000010 df H 21.064248 28.670082 22.316093 -0.000556 0.000139 0.000200 df H 22.559716 33.128504 5.185863 -0.000023 0.000014 0.000083 df H 22.076826 29.894810 4.316746 -0.000454 -0.000013 -0.000255 df H 24.891398 30.783722 5.967889 -0.000276 -0.000055 -0.000045 df H 10.356143 27.333188 4.334020 0.000044 -0.000303 -0.000072 df H 13.659141 27.050170 3.706367 -0.000048 0.000083 -0.000183 df H 12.128715 30.071557 3.381125 -0.000402 -0.000090 0.000159 df H 20.585085 24.277555 1.484289 -0.000317 -0.000212 0.000126 df H 20.867177 26.271641 4.217021 0.000310 0.000437 -0.000440 df H 18.715317 23.680321 4.255576 0.000026 0.000423 0.000322 df H 30.097781 29.286691 6.093128 -0.000084 -0.000229 0.000372 df H 32.367103 29.552479 8.592806 0.000752 -0.000706 -0.000345 df H 29.148308 30.497198 9.129199 0.001085 -0.000145 0.000240 df H 30.180783 30.029303 18.337635 0.000856 -0.000275 -0.000307 df H 33.110347 28.428510 18.991576 0.000469 -0.001369 0.000542 df H 30.605511 28.377626 21.274922 -0.000356 -0.000102 -0.000242 df H 21.454470 19.283045 23.845123 0.000906 0.000494 -0.000539 df H 23.907397 21.141323 25.265717 -0.001075 -0.000176 0.000082 df H 24.568536 19.218246 22.529513 0.000644 -0.000032 -0.000008 df H 31.034200 21.456244 21.329568 -0.000297 0.000260 -0.000172 df H 32.386412 18.464181 22.197233 0.000468 0.000150 0.000062 df H 29.038164 18.957302 22.464762 0.000017 -0.000193 0.000048 df H 25.475234 8.128885 22.308130 0.000143 0.000107 -0.000014 df H 25.453647 11.488237 22.658463 -0.000010 -0.000308 0.000064 df H 28.351342 9.783583 23.046037 0.000134 0.000535 -0.000010 df H 26.618986 7.109387 5.869345 0.000143 0.000121 -0.000013 df H 29.178116 9.057312 4.764084 0.000073 0.000151 0.000035 df H 25.982157 10.215462 4.697705 0.000012 -0.000027 0.000075 df H 29.864765 21.485512 4.677674 -0.000406 0.000156 0.000024 df H 28.016610 18.688142 4.206529 0.000035 -0.000218 -0.000154 df H 31.371972 18.608879 3.677385 0.000203 0.000376 -0.000068 df H 24.420566 14.610273 5.557792 0.000059 -0.000232 -0.000136 df H 22.825745 16.853213 3.602294 0.000341 0.000323 0.000734 df H 23.745935 13.852702 2.298107 0.000050 0.000395 -0.000252 df H 17.304662 4.373350 8.016871 0.000220 0.000217 -0.000587 df H 19.415120 1.809587 8.699837 -0.000472 0.000053 0.000152 df H 19.462751 3.245877 5.631200 0.000458 -0.000357 0.000027 df H 25.110322 5.560577 18.317436 -0.000085 0.000461 0.000667 df H 24.257687 2.426738 17.364180 0.000504 0.000287 -0.000340 df H 23.521277 3.474196 20.503538 0.000199 -0.000689 -0.000044 df H 22.829501 14.825476 22.927289 -0.000877 0.000462 0.000043 df H 21.739295 12.182583 24.763465 0.000607 0.000017 -0.000241 df H 20.133774 15.148888 24.974478 -0.000460 -0.000276 0.000786 df binding energy -20.7688390Ha -565.14911eV -13032.904kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.6600681Ha Electrostatic = 2.6447419Ha Exchange-correlation = 7.3255484Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3849835Ha ===================== Total DFT-D energy = -18978.9512491Ha Total Energy Binding E Time Iter Ef -18978.951249Ha -20.7688390Ha 24.5m 16 Df binding energy extrapolated to T=0K -20.7688390 Ha -565.14911 eV Evaluating last optimization step: Predicted energy change = -0.003873 Ha Actual energy change = -0.005373 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.154030 10.452864 9.335249 2 S 6.993348 10.964132 11.378137 3 Au 8.585598 10.709440 4.490210 4 S 7.433985 11.382276 2.495453 5 Au 9.430967 12.933839 6.935006 6 Au 11.687106 14.085552 8.425410 7 Au 7.019851 13.414838 5.443896 8 Au 7.568920 8.085284 6.920052 9 Au 5.395585 9.419977 8.307448 10 Au 8.446944 5.759011 5.461445 11 Au 12.176641 11.778076 7.052311 12 Au 14.170240 10.685856 8.530215 13 Au 11.671502 14.057811 5.592111 14 Au 14.270183 10.558529 5.653450 15 Au 7.126578 11.062172 6.846203 16 S 3.725262 8.176425 9.523581 17 S 16.142182 9.844654 4.309337 18 Au 12.647496 8.802812 7.111409 19 Au 10.843378 11.101881 9.413774 20 S 11.746837 12.202814 11.369986 21 Au 11.382766 10.867002 4.576541 22 S 12.210044 11.763555 2.474179 23 Au 12.635993 6.340812 8.549833 24 S 11.310309 16.259481 4.688089 25 S 11.276616 16.163379 9.556665 26 Au 10.373819 6.997329 6.998600 27 S 14.451491 5.354564 9.856148 28 Au 12.753064 6.332878 5.770554 29 S 14.733415 5.387952 4.745927 30 S 16.121383 9.716824 9.560949 31 Au 8.379576 5.734938 8.324264 32 S 6.693011 4.534996 9.527215 33 S 7.046094 4.441467 4.003011 34 S 6.739265 15.406007 4.118266 35 Au 9.934545 8.407857 9.426989 36 S 10.038083 6.846336 11.232128 37 Au 10.040808 8.382630 4.558265 38 S 10.557427 7.172566 2.552932 39 Au 6.926358 13.410606 8.260291 40 Au 5.508129 9.329317 5.479738 41 S 3.980705 7.984560 4.197730 42 S 6.639525 15.614287 9.160471 43 Au 5.215597 6.352959 9.531829 44 Au 5.536748 6.246065 4.042463 45 Au 8.951278 15.853542 9.446368 46 Au 9.042672 15.798243 4.315777 47 Au 15.250408 7.560985 9.682878 48 Au 15.391777 7.629940 4.508295 49 Au 10.905951 5.151510 3.704979 50 S 11.471390 3.054734 4.602337 51 Au 11.252506 3.078913 6.931488 52 Au 10.637586 4.848765 10.162685 53 S 10.890720 2.713074 9.218706 54 Au 13.747773 12.968882 3.814362 55 S 15.754286 13.698825 4.814901 56 Au 15.682632 13.717425 7.150185 57 Au 13.705821 12.961832 10.313238 58 S 15.848029 13.443268 9.466675 59 Au 5.402877 11.733491 3.639829 60 S 3.259302 12.035126 4.557536 61 Au 3.432788 12.198797 6.889925 62 Au 5.247304 11.889791 10.129183 63 S 3.329094 12.817204 9.141228 64 Au 9.887811 9.939380 6.944322 65 C 3.706646 8.624470 2.501030 66 C 7.720085 4.497832 2.291864 67 C 3.733105 8.706716 11.284969 68 C 7.189864 4.328149 11.283692 69 C 1.897783 11.922789 9.872253 70 C 2.867108 13.783389 4.120660 71 C 7.328873 9.778687 1.604688 72 C 7.985064 12.362163 12.043578 73 C 5.875240 15.549037 10.828897 74 C 11.679413 16.006898 11.342293 75 C 12.099861 16.487188 3.045000 76 C 6.449891 14.974647 2.357007 77 C 10.873156 12.881241 1.882442 78 C 16.076201 15.430932 4.308443 79 C 16.432051 15.023794 10.187421 80 C 12.254093 10.793975 12.425658 81 C 16.263630 10.268841 11.306714 82 C 14.054011 5.224754 11.645759 83 C 14.468683 4.786842 3.030922 84 C 15.795606 10.274992 2.557194 85 C 12.208707 7.848890 2.115856 86 C 10.153336 1.898291 4.052651 87 C 12.541809 2.146266 9.800126 88 C 11.202728 7.340932 12.546615 89 H 3.251623 7.817235 1.912087 90 H 4.633650 8.959361 2.026352 91 H 3.009019 9.466807 2.585273 92 H 7.004384 3.978619 1.641468 93 H 8.686852 3.976931 2.283210 94 H 7.865977 5.527366 1.949178 95 H 4.734578 8.639801 11.722478 96 H 3.035945 8.055862 11.828753 97 H 3.390635 9.747455 11.329845 98 H 8.064901 3.665429 11.298511 99 H 6.351051 3.855114 11.810926 100 H 7.450736 5.284718 11.746840 101 H 1.992477 11.958381 10.964959 102 H 1.857680 10.883798 9.529312 103 H 0.990225 12.459177 9.566531 104 H 1.802050 13.943955 4.329352 105 H 3.062458 13.923856 3.051065 106 H 3.476684 14.478822 4.706699 107 H 6.802731 9.028904 2.206266 108 H 8.355060 9.431555 1.432377 109 H 6.817837 9.945251 0.648103 110 H 8.362662 13.000739 11.237683 111 H 8.833909 11.926813 12.586325 112 H 7.361009 12.942295 12.735028 113 H 6.454236 14.929732 11.520395 114 H 4.868073 15.132083 10.707643 115 H 5.808756 16.577575 11.206306 116 H 11.401420 16.952406 11.826067 117 H 12.761135 15.844335 11.426019 118 H 11.146720 15.171554 11.809168 119 H 11.938088 17.530849 2.744241 120 H 11.682553 15.819652 2.284324 121 H 13.171961 16.290044 3.158071 122 H 5.480235 14.464100 2.293465 123 H 7.228106 14.314334 1.961325 124 H 6.418240 15.913183 1.789215 125 H 10.893158 12.847129 0.785452 126 H 11.042435 13.902354 2.231551 127 H 9.903719 12.531086 2.251954 128 H 15.927060 15.497850 3.224345 129 H 17.127933 15.638499 4.547117 130 H 15.424620 16.138422 4.830964 131 H 15.970983 15.890823 9.703859 132 H 17.521241 15.043720 10.049909 133 H 16.195739 15.016793 11.258204 134 H 11.353216 10.204148 12.618296 135 H 12.651250 11.187507 13.370042 136 H 13.001109 10.169858 11.922105 137 H 16.422592 11.354155 11.287121 138 H 17.138151 9.770824 11.746270 139 H 15.366335 10.031772 11.887840 140 H 13.480913 4.301621 11.804954 141 H 13.469490 6.079313 11.990342 142 H 15.002884 5.177249 12.195437 143 H 14.086161 3.762126 3.105924 144 H 15.440394 4.792923 2.521045 145 H 13.749165 5.405790 2.485919 146 H 15.803753 11.369643 2.475318 147 H 14.825751 9.889339 2.225999 148 H 16.601333 9.847395 1.945988 149 H 12.922807 7.731424 2.941057 150 H 12.078864 8.918336 1.906252 151 H 12.565808 7.330534 1.216106 152 H 9.157233 2.314277 4.242345 153 H 10.274039 0.957592 4.603755 154 H 10.299244 1.717644 2.979903 155 H 13.287810 2.942531 9.693170 156 H 12.836615 1.284174 9.188728 157 H 12.446924 1.838465 10.850005 158 H 12.080852 7.845304 12.132599 159 H 11.503939 6.446745 13.104261 160 H 10.654335 8.016446 13.215925 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001892 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.363693 Norm of Displacement of Cartesian Coordinates: 1.153808 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 52 -18978.9512491 -0.0053725 0.003775 0.371827 Step 52 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.537255E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.377538E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.371827E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.558621Ha -20.3762110Ha 1.48E-02 24.5m 1 Ef -18978.561286Ha -20.3788759Ha 1.16E-02 24.6m 2 Ef -18978.569200Ha -20.3867900Ha 2.54E-03 24.6m 3 Ef -18978.568540Ha -20.3861304Ha 1.22E-03 24.6m 4 Ef -18978.568415Ha -20.3860054Ha 7.38E-04 24.6m 5 Ef -18978.568379Ha -20.3859690Ha 3.69E-04 24.6m 6 Ef -18978.568395Ha -20.3859847Ha 9.79E-05 24.7m 7 Ef -18978.568407Ha -20.3859966Ha 5.19E-05 24.7m 8 Ef -18978.568415Ha -20.3860046Ha 2.61E-05 24.7m 9 Ef -18978.568416Ha -20.3860061Ha 1.40E-05 24.7m 10 Ef -18978.568417Ha -20.3860070Ha 7.83E-06 24.7m 11 Ef -18978.568417Ha -20.3860066Ha 3.74E-06 24.8m 12 Ef -18978.568416Ha -20.3860064Ha 2.11E-06 24.8m 13 Ef -18978.568416Ha -20.3860062Ha 1.14E-06 24.8m 14 Ef -18978.568416Ha -20.3860062Ha 6.51E-07 24.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16572Ha -4.510eV Energy of Lowest Unoccupied Molecular Orbital: -0.12037Ha -3.276eV 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 15.370818 19.779958 17.645308 0.002777 0.001375 0.000570 df S 13.206223 20.782602 21.519820 -0.003024 -0.000361 -0.003045 df Au 16.204222 20.228319 8.493477 -0.002161 -0.006527 -0.001741 df S 14.049387 21.478104 4.708802 0.000140 0.001902 0.001559 df Au 17.804612 24.440932 13.108770 -0.001600 0.004796 -0.001027 df Au 22.060861 26.617922 15.926806 0.005131 -0.000759 0.001426 df Au 13.267034 25.363348 10.273341 -0.003668 -0.001897 0.001716 df Au 14.281328 15.296161 13.082047 -0.004635 -0.002536 -0.001227 df Au 10.184194 17.799029 15.708896 -0.003845 -0.000023 0.001749 df Au 15.934146 10.904369 10.324233 -0.001371 -0.002728 0.000286 df Au 22.994860 22.250805 13.341409 -0.005487 -0.003565 -0.000651 df Au 26.749486 20.179912 16.143229 -0.000967 0.005737 0.000665 df Au 22.047507 26.555781 10.575084 0.001445 0.000802 -0.000201 df Au 26.944573 19.942701 10.707823 0.002246 0.001356 0.000752 df Au 13.448411 20.922562 12.931235 0.006833 0.000523 -0.001573 df S 7.071025 15.402445 18.022694 -0.000909 -0.000038 -0.000678 df S 30.480122 18.588362 8.170454 0.000176 -0.000182 -0.000121 df Au 23.868700 16.630588 13.460067 0.006169 0.001016 -0.000594 df Au 20.449667 20.997781 17.805877 0.000801 0.000602 0.000624 df S 22.155965 23.108944 21.489526 0.002389 -0.001618 -0.000067 df Au 21.498387 20.523538 8.661108 0.001742 0.003613 0.002118 df S 23.080360 22.206392 4.691674 0.000358 -0.002779 -0.000724 df Au 23.843592 11.977842 16.169265 0.002786 -0.001782 -0.002669 df S 21.377298 30.720143 8.869667 -0.001802 -0.000276 -0.000307 df S 21.278511 30.550150 18.054116 -0.000626 -0.000434 -0.000779 df Au 19.579531 13.223865 13.239826 -0.007631 0.003530 -0.001106 df S 27.303219 10.081892 18.581065 -0.001287 -0.001028 0.001983 df Au 24.071186 11.965972 10.914621 -0.001432 0.000706 0.003239 df S 27.805335 10.169250 8.977388 -0.000815 0.000366 -0.001501 df S 30.439640 18.347330 18.079657 -0.001171 -0.002015 0.000166 df Au 15.788457 10.854703 15.726847 0.004323 -0.000051 0.000376 df S 12.672557 8.506892 18.017584 0.001402 0.001901 0.000628 df S 13.280280 8.432685 7.557453 -0.000099 -0.000396 0.000523 df S 12.740993 29.119117 7.751340 0.001803 -0.000635 -0.000837 df Au 18.731268 15.897678 17.830069 -0.006783 0.000151 0.001628 df S 18.896157 12.960212 21.267088 0.007681 0.001651 -0.004335 df Au 18.957142 15.839122 8.632006 0.001580 0.002473 -0.002062 df S 19.982847 13.563229 4.855845 0.000844 -0.001065 0.002800 df Au 13.065730 25.364366 15.595263 -0.005444 -0.000561 0.002219 df Au 10.393320 17.658751 10.351057 -0.001381 0.001780 0.002985 df S 7.499142 15.137800 7.922495 0.002485 0.000597 -0.001993 df S 12.514875 29.534208 17.269552 0.001947 -0.000401 -0.000257 df Au 9.881271 11.946717 18.024687 -0.000728 -0.001277 0.000581 df Au 10.436117 11.848664 7.628045 -0.000307 -0.000245 -0.000610 df Au 16.882535 29.969944 17.842883 -0.000269 0.000904 0.000455 df Au 17.090568 29.861543 8.164573 -0.000503 0.000071 -0.000250 df Au 28.821564 14.256840 18.294265 0.000779 0.000247 -0.000733 df Au 29.053821 14.405244 8.536532 -0.000697 0.000235 0.000277 df Au 20.602014 9.736139 7.019105 -0.002638 -0.001959 -0.002134 df S 21.643929 5.758009 8.680991 -0.000854 0.003943 0.000554 df Au 21.230708 5.817970 13.080401 0.006028 -0.003386 0.000375 df Au 20.053119 9.200767 19.215071 -0.001359 -0.001615 0.002430 df S 20.573229 5.169962 17.410569 -0.003713 0.001932 0.000000 df Au 25.981026 24.481108 7.235846 -0.000159 0.000384 -0.000536 df S 29.767884 25.869336 9.135223 -0.001811 -0.003200 0.000992 df Au 29.613720 25.900942 13.548604 0.003930 0.004142 0.000942 df Au 25.867463 24.507514 19.498599 -0.000873 0.002075 0.000065 df S 29.927952 25.375755 17.923674 -0.002014 -0.003964 -0.001100 df Au 10.218520 22.171661 6.878898 -0.000316 0.005213 -0.001001 df S 6.168877 22.770443 8.603594 0.000921 -0.002828 0.001808 df Au 6.501051 23.056145 13.014595 -0.000127 -0.002516 0.000501 df Au 9.944089 22.478095 19.065416 0.003026 0.001026 -0.003301 df S 6.274965 24.217593 17.274200 0.000898 -0.000510 0.000522 df Au 18.665318 18.786919 13.133484 0.002296 -0.001894 -0.003204 df C 6.988368 16.357401 4.718735 -0.000262 0.000335 0.000315 df C 14.563112 8.553703 4.328388 -0.000314 -0.000240 0.000243 df C 7.139187 16.426512 21.344654 -0.000355 0.000141 -0.000094 df C 13.594153 8.108241 21.339113 -0.000412 0.000068 0.000469 df C 3.647039 22.464538 18.715003 0.000201 -0.000775 0.000597 df C 5.473996 26.079667 7.757606 0.001378 0.000862 -0.000007 df C 13.846896 18.407629 3.101475 0.000687 0.001134 -0.000461 df C 15.086729 23.446732 22.720572 0.000816 -0.001023 -0.000380 df C 11.031491 29.424295 20.404519 -0.000245 -0.000157 0.000016 df C 22.032766 30.267396 21.430863 -0.000004 0.000460 -0.000322 df C 22.864050 31.148166 5.762258 0.000290 0.000265 0.000146 df C 12.249311 28.276063 4.420672 -0.000457 0.000212 0.000134 df C 20.571669 24.328725 3.552326 0.000118 -0.000318 -0.000372 df C 30.366145 29.146383 8.185230 -0.000408 -0.000059 -0.000016 df C 30.980897 28.398744 19.243063 -0.000665 -0.001743 -0.000513 df C 23.094173 20.474355 23.522374 -0.001675 0.000700 0.000118 df C 30.713204 19.375090 21.380990 0.000260 0.000507 -0.000350 df C 26.648048 9.747473 21.973877 0.000117 0.000623 0.000330 df C 27.304213 9.031928 5.736580 -0.000097 0.000079 -0.000274 df C 29.825083 19.407162 4.861202 0.000033 0.000308 0.000307 df C 23.132364 14.826536 4.109454 -0.000492 -0.000093 0.000066 df C 19.148158 3.585463 7.624018 0.000349 -0.000814 -0.000563 df C 23.704566 4.106765 18.486835 0.000557 0.000589 -0.000571 df C 21.328627 13.900249 23.522264 -0.002415 0.000350 0.001319 df H 6.114336 14.840303 3.605396 0.000062 -0.000374 -0.000143 df H 8.744785 16.976977 3.820741 0.000147 0.000117 -0.000167 df H 5.681306 17.957876 4.881907 -0.000060 -0.000370 -0.000065 df H 13.207801 7.592375 3.086615 0.000233 -0.000236 0.000081 df H 16.383916 7.558102 4.308254 0.000302 0.000049 -0.000019 df H 14.853548 10.503114 3.697529 -0.000133 0.000119 -0.000032 df H 9.048390 16.317914 22.134946 0.000148 -0.000031 0.000028 df H 5.850749 15.195157 22.406075 -0.000375 0.000027 -0.000217 df H 6.480934 18.388490 21.432189 0.000223 -0.000194 -0.000040 df H 15.247104 6.854759 21.375713 0.000294 0.000103 0.000018 df H 11.999833 7.208649 22.315700 0.000097 -0.000415 -0.000158 df H 14.075245 9.913009 22.226423 -0.000160 -0.000298 -0.000143 df H 3.855022 22.585601 20.775061 0.000076 -0.000147 0.000364 df H 3.622386 20.488250 18.104185 -0.000426 0.000586 0.000123 df H 1.894813 23.417986 18.144531 0.000114 0.001058 0.000684 df H 3.474212 26.428403 8.184193 -0.000250 -0.000246 -0.000620 df H 5.803970 26.301996 5.724586 0.000685 0.000224 0.000309 df H 6.672606 27.386741 8.821037 -0.000938 -0.000254 0.000363 df H 12.892202 17.006621 4.291614 -0.000497 -0.000017 0.000229 df H 15.786794 17.763764 2.754659 -0.000383 -0.000304 0.000792 df H 12.845679 18.666185 1.304620 0.000583 -0.000125 0.000163 df H 15.779663 24.632721 21.171903 0.000314 -0.000382 0.000115 df H 16.704244 22.645916 23.741671 0.000132 0.000215 0.000392 df H 13.916883 24.561794 24.021075 0.000046 0.000572 -0.000134 df H 12.097250 28.241351 21.723280 -0.000014 0.000214 0.000016 df H 9.123322 28.655862 20.152060 0.000007 -0.000001 0.000036 df H 10.916573 31.368580 21.117837 -0.000497 -0.000039 -0.000173 df H 21.490434 32.050997 22.340955 0.000215 0.000026 -0.000090 df H 24.079002 29.977396 21.596095 -0.000255 -0.000108 0.000058 df H 21.037075 28.681195 22.312886 -0.000610 0.000056 0.000254 df H 22.554966 33.119336 5.192420 -0.000038 0.000013 0.000133 df H 22.074489 29.883209 4.328235 -0.000491 -0.000102 -0.000245 df H 24.890661 30.778458 5.973685 -0.000332 -0.000022 -0.000021 df H 10.418109 27.312116 4.276052 0.000073 -0.000335 -0.000074 df H 13.731397 27.019313 3.712133 -0.000037 0.000039 -0.000210 df H 12.212454 30.039703 3.330950 -0.000376 -0.000107 0.000230 df H 20.637076 24.275240 1.479888 -0.000385 -0.000324 0.000191 df H 20.881086 26.254405 4.230218 0.000312 0.000692 -0.000348 df H 18.729889 23.661008 4.219636 -0.000035 0.000502 0.000308 df H 30.123004 29.266867 6.131096 0.000084 -0.000370 0.000344 df H 32.343151 29.550598 8.672084 0.000854 -0.000826 -0.000251 df H 29.108921 30.476081 9.149249 0.001190 -0.000108 0.000262 df H 30.067653 30.009864 18.320989 0.000890 -0.000103 -0.000137 df H 33.035801 28.480343 18.965198 0.000562 -0.001186 0.000453 df H 30.554733 28.403408 21.271608 -0.000370 0.000137 -0.000120 df H 21.378339 19.393509 23.929258 0.000707 0.000280 -0.000575 df H 23.879609 21.236704 25.284483 -0.001012 -0.000231 0.000242 df H 24.476592 19.254106 22.577936 0.000684 -0.000238 -0.000211 df H 31.021018 21.424868 21.352303 -0.000255 0.000181 -0.000202 df H 32.363017 18.425250 22.206976 0.000499 0.000148 0.000019 df H 29.015224 18.928763 22.477346 -0.000123 -0.000205 0.000076 df H 25.569776 7.998308 22.257810 0.000408 -0.000001 -0.000102 df H 25.578429 11.348660 22.713579 -0.000201 -0.000183 0.000368 df H 28.476629 9.613172 22.944082 0.000209 0.000283 -0.000377 df H 26.574233 7.098315 5.879786 0.000121 0.000134 -0.000028 df H 29.142094 9.035568 4.776372 0.000040 0.000119 0.000063 df H 25.950464 10.205230 4.703564 0.000039 -0.000046 0.000088 df H 29.861600 21.475396 4.704040 -0.000473 0.000206 -0.000006 df H 27.983118 18.697021 4.240335 -0.000041 -0.000279 -0.000176 df H 31.333933 18.581319 3.700612 0.000165 0.000373 -0.000132 df H 24.436044 14.611101 5.709769 0.000205 -0.000171 0.000210 df H 22.907009 16.846226 3.695922 0.000527 0.000385 0.000906 df H 23.855552 13.832997 2.437844 0.000175 0.000314 -0.000212 df H 17.267386 4.363738 8.006361 0.000273 0.000225 -0.000584 df H 19.388231 1.792292 8.636128 -0.000472 0.000011 0.000305 df H 19.411393 3.281067 5.589654 0.000411 -0.000188 0.000089 df H 25.113117 5.604625 18.234299 -0.000144 0.000496 0.000536 df H 24.239494 2.456103 17.351829 0.000564 0.000313 -0.000411 df H 23.555104 3.562985 20.484368 0.000274 -0.000566 0.000230 df H 22.935351 14.771037 22.555462 -0.001287 0.000089 -0.000192 df H 21.939551 12.227969 24.580397 0.000642 0.000037 -0.000364 df H 20.452357 15.247849 24.831083 -0.000339 -0.000619 0.000614 df binding energy -20.7719260Ha -565.23311eV -13034.841kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8784066Ha Electrostatic = 2.8560595Ha Exchange-correlation = 7.3304186Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3859198Ha ===================== Total DFT-D energy = -18978.9543361Ha Total Energy Binding E Time Iter Ef -18978.954336Ha -20.7719260Ha 24.9m 16 Df binding energy extrapolated to T=0K -20.7719260 Ha -565.23311 eV Evaluating last optimization step: Predicted energy change = -0.001892 Ha Actual energy change = -0.003087 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.133887 10.467103 9.337495 2 S 6.988432 10.997679 11.387799 3 Au 8.574905 10.704365 4.494555 4 S 7.434615 11.365723 2.491791 5 Au 9.421795 12.933584 6.936862 6 Au 11.674105 14.085598 8.428103 7 Au 7.020612 13.421706 5.436418 8 Au 7.557353 8.094380 6.922721 9 Au 5.389244 9.418840 8.312790 10 Au 8.431987 5.770344 5.463349 11 Au 12.168356 11.774619 7.059969 12 Au 14.155218 10.678750 8.542629 13 Au 11.667038 14.052714 5.596093 14 Au 14.258454 10.553223 5.666336 15 Au 7.116593 11.071743 6.842915 16 S 3.741825 8.150623 9.537199 17 S 16.129386 9.836537 4.323618 18 Au 12.630772 8.800528 7.122761 19 Au 10.821498 11.111547 9.422464 20 S 11.724432 12.228726 11.371767 21 Au 11.376457 10.860589 4.583261 22 S 12.213601 11.751116 2.482727 23 Au 12.617486 6.338401 8.556407 24 S 11.312379 16.256399 4.693625 25 S 11.260103 16.166443 9.553827 26 Au 10.361041 6.997768 7.006214 27 S 14.448241 5.335108 9.832676 28 Au 12.737923 6.332120 5.775769 29 S 14.713950 5.381335 4.750629 30 S 16.107964 9.708989 9.567342 31 Au 8.354892 5.744061 8.322289 32 S 6.706028 4.501654 9.534495 33 S 7.027622 4.462385 3.999232 34 S 6.742243 15.409173 4.101832 35 Au 9.912160 8.412689 9.435266 36 S 9.999416 6.858249 11.254058 37 Au 10.031688 8.381703 4.567861 38 S 10.574467 7.177352 2.569603 39 Au 6.914087 13.422245 8.252658 40 Au 5.499908 9.344609 5.477543 41 S 3.968375 8.010579 4.192404 42 S 6.622587 15.628830 9.138653 43 Au 5.228943 6.321930 9.538253 44 Au 5.522555 6.270043 4.036588 45 Au 8.933853 15.859411 9.442047 46 Au 9.043939 15.802048 4.320506 47 Au 15.251715 7.544395 9.680908 48 Au 15.374620 7.622927 4.517338 49 Au 10.902116 5.152143 3.714350 50 S 11.453474 3.047007 4.593783 51 Au 11.234807 3.078737 6.921850 52 Au 10.611654 4.868836 10.168178 53 S 10.886884 2.735826 9.213276 54 Au 13.748567 12.954844 3.829045 55 S 15.752486 13.689463 4.834152 56 Au 15.670906 13.706188 7.169612 57 Au 13.688472 12.968818 10.318214 58 S 15.837190 13.428271 9.484800 59 Au 5.407408 11.732738 3.640156 60 S 3.264429 12.049600 4.552826 61 Au 3.440208 12.200787 6.887027 62 Au 5.262185 11.894895 10.088984 63 S 3.320569 12.815399 9.141113 64 Au 9.877261 9.941609 6.949940 65 C 3.698085 8.655964 2.497047 66 C 7.706467 4.526425 2.290484 67 C 3.777895 8.692536 11.295104 68 C 7.193716 4.290696 11.292172 69 C 1.929930 11.887722 9.903553 70 C 2.896714 13.800765 4.105148 71 C 7.327462 9.740898 1.641230 72 C 7.983553 12.407476 12.023209 73 C 5.837614 15.570666 10.797607 74 C 11.659238 16.016816 11.340724 75 C 12.099134 16.482900 3.049256 76 C 6.482056 14.963048 2.339319 77 C 10.886058 12.874207 1.879810 78 C 16.069072 15.423602 4.331437 79 C 16.394385 15.027968 10.182991 80 C 12.220910 10.834562 12.447504 81 C 16.252727 10.252856 11.314333 82 C 14.101540 5.158140 11.628075 83 C 14.448767 4.779491 3.035668 84 C 15.782754 10.269828 2.572437 85 C 12.241120 7.845865 2.174629 86 C 10.132769 1.897345 4.034457 87 C 12.543916 2.173206 9.782812 88 C 11.286623 7.355695 12.447446 89 H 3.235567 7.853150 1.907893 90 H 4.627541 8.983829 2.021849 91 H 3.006418 9.502899 2.583394 92 H 6.989267 4.017712 1.633366 93 H 8.669995 3.999576 2.279830 94 H 7.860159 5.558009 1.956648 95 H 4.788202 8.635068 11.713309 96 H 3.096083 8.040931 11.856784 97 H 3.429563 9.730770 11.341426 98 H 8.068420 3.627382 11.311540 99 H 6.350038 3.814653 11.808960 100 H 7.448299 5.245739 11.761717 101 H 2.039990 11.951786 10.993689 102 H 1.916884 10.841915 9.580322 103 H 1.002692 12.392264 9.601673 104 H 1.838474 13.985309 4.330888 105 H 3.071328 13.918417 3.029320 106 H 3.530991 14.492439 4.667892 107 H 6.822260 8.999516 2.271025 108 H 8.354012 9.400179 1.457703 109 H 6.797641 9.877720 0.690375 110 H 8.350238 13.035075 11.203689 111 H 8.839505 11.983702 12.563551 112 H 7.364497 12.997542 12.711405 113 H 6.401589 14.944679 11.495465 114 H 4.827854 15.164029 10.664011 115 H 5.776802 16.599538 11.175078 116 H 11.372248 16.960657 11.822325 117 H 12.742059 15.863355 11.428162 118 H 11.132341 15.177435 11.807471 119 H 11.935574 17.525998 2.747710 120 H 11.681317 15.813513 2.290404 121 H 13.171571 16.287259 3.161138 122 H 5.513026 14.452949 2.262789 123 H 7.266343 14.298005 1.964376 124 H 6.462553 15.896326 1.762663 125 H 10.920671 12.845904 0.783123 126 H 11.049795 13.893233 2.238535 127 H 9.911431 12.520866 2.232935 128 H 15.940407 15.487359 3.244436 129 H 17.115258 15.637503 4.589069 130 H 15.403778 16.127248 4.841574 131 H 15.911117 15.880536 9.695050 132 H 17.481793 15.071149 10.035950 133 H 16.168868 15.030436 11.256450 134 H 11.312930 10.262603 12.662818 135 H 12.636545 11.237980 13.379972 136 H 12.952455 10.188834 11.947729 137 H 16.415616 11.337552 11.299152 138 H 17.125771 9.750223 11.751426 139 H 15.354195 10.016670 11.894499 140 H 13.530943 4.232522 11.778326 141 H 13.535522 6.005452 12.019508 142 H 15.069183 5.087071 12.141485 143 H 14.062478 3.756266 3.111449 144 H 15.421332 4.781417 2.527547 145 H 13.732394 5.400375 2.489019 146 H 15.802078 11.364290 2.489271 147 H 14.808028 9.894037 2.243889 148 H 16.581203 9.832811 1.958279 149 H 12.930998 7.731862 3.021479 150 H 12.121867 8.914639 1.955798 151 H 12.623814 7.320107 1.290051 152 H 9.137507 2.309191 4.236784 153 H 10.259810 0.948440 4.570042 154 H 10.272067 1.736266 2.957918 155 H 13.289289 2.965840 9.649175 156 H 12.826988 1.299714 9.182192 157 H 12.464824 1.885451 10.839861 158 H 12.136865 7.816496 11.935837 159 H 11.609910 6.470763 13.007386 160 H 10.822921 8.068814 13.140043 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002333 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.189075 Norm of Displacement of Cartesian Coordinates: 0.555051 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 53 -18978.9543361 -0.0030870 0.003997 0.197141 Step 53 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.308701E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.399696E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.197141E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.567576Ha -20.3851662Ha 1.47E-02 25.0m 1 Ef -18978.562643Ha -20.3802332Ha 1.15E-02 25.1m 2 Ef -18978.570561Ha -20.3881505Ha 2.46E-03 25.1m 3 Ef -18978.569917Ha -20.3875074Ha 1.20E-03 25.1m 4 Ef -18978.569808Ha -20.3873984Ha 7.98E-04 25.1m 5 Ef -18978.569770Ha -20.3873597Ha 5.02E-04 25.1m 6 Ef -18978.569773Ha -20.3873628Ha 8.97E-05 25.2m 7 Ef -18978.569789Ha -20.3873788Ha 4.18E-05 25.2m 8 Ef -18978.569795Ha -20.3873845Ha 2.09E-05 25.2m 9 Ef -18978.569796Ha -20.3873861Ha 1.17E-05 25.2m 10 Ef -18978.569797Ha -20.3873870Ha 6.28E-06 25.2m 11 Ef -18978.569797Ha -20.3873874Ha 2.57E-06 25.3m 12 Ef -18978.569797Ha -20.3873874Ha 1.38E-06 25.3m 13 Ef -18978.569798Ha -20.3873875Ha 8.22E-07 25.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16584Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.12038Ha -3.276eV 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 15.354759 19.789958 17.650188 0.002752 0.001395 0.000172 df S 13.198893 20.808658 21.532736 -0.002911 -0.000156 -0.002398 df Au 16.193800 20.221417 8.499504 -0.002441 -0.006668 -0.001578 df S 14.046370 21.460509 4.707705 0.000344 0.002201 0.001441 df Au 17.798437 24.438334 13.111994 -0.001694 0.004736 -0.001037 df Au 22.050146 26.617122 15.929872 0.004995 -0.000731 0.001334 df Au 13.270651 25.368526 10.268661 -0.003611 -0.001984 0.001853 df Au 14.275023 15.302097 13.086511 -0.004655 -0.002524 -0.001084 df Au 10.184221 17.793190 15.716423 -0.003905 -0.000121 0.001902 df Au 15.924048 10.912799 10.326412 -0.001401 -0.002694 0.000369 df Au 22.989418 22.246411 13.349541 -0.005464 -0.003541 -0.000709 df Au 26.737207 20.172224 16.156733 -0.000954 0.005534 0.000643 df Au 22.045200 26.549624 10.580092 0.001421 0.000790 -0.000156 df Au 26.939303 19.931381 10.719096 0.002326 0.001314 0.000667 df Au 13.442242 20.929202 12.930393 0.006870 0.000508 -0.002056 df S 7.093803 15.380816 18.044937 -0.001063 -0.000223 -0.000751 df S 30.476285 18.571399 8.187079 0.000145 -0.000184 -0.000164 df Au 23.856034 16.626396 13.472091 0.006021 0.000956 -0.000533 df Au 20.432822 21.004492 17.814514 0.000649 0.000668 0.000619 df S 22.140768 23.132824 21.490049 0.002488 -0.001629 -0.000004 df Au 21.493299 20.518303 8.668173 0.001890 0.003493 0.002103 df S 23.083797 22.197725 4.701075 0.000254 -0.002773 -0.000813 df Au 23.828432 11.975682 16.179817 0.002464 -0.001767 -0.002636 df S 21.381356 30.716510 8.877909 -0.001790 -0.000275 -0.000346 df S 21.263800 30.552319 18.051591 -0.000648 -0.000359 -0.000803 df Au 19.572387 13.221662 13.248549 -0.007378 0.003378 -0.001122 df S 27.303482 10.064827 18.560415 -0.001461 -0.001222 0.002134 df Au 24.063208 11.961288 10.924036 -0.001370 0.000751 0.003179 df S 27.793684 10.154925 8.990059 -0.000901 0.000452 -0.001575 df S 30.426381 18.339804 18.092500 -0.001223 -0.001918 0.000119 df Au 15.770113 10.861315 15.726041 0.004047 0.000171 0.000105 df S 12.685649 8.474809 18.020211 0.001731 0.001771 0.000871 df S 13.267491 8.450788 7.553418 -0.000179 -0.000385 0.000588 df S 12.745477 29.120764 7.738276 0.001744 -0.000571 -0.000821 df Au 18.716426 15.899976 17.838415 -0.005875 0.000150 0.001825 df S 18.868073 12.971220 21.290809 0.005533 0.001270 -0.003870 df Au 18.948774 15.837211 8.639544 0.001475 0.002599 -0.002135 df S 19.991586 13.566501 4.866439 0.000751 -0.001239 0.003012 df Au 13.057369 25.374649 15.587722 -0.005287 -0.000410 0.002100 df Au 10.388964 17.670333 10.353445 -0.001252 0.001905 0.002896 df S 7.489951 15.158090 7.923339 0.002563 0.000669 -0.001979 df S 12.501345 29.548451 17.245890 0.001997 -0.000416 -0.000304 df Au 9.897726 11.918795 18.033586 -0.000616 -0.001344 0.000592 df Au 10.425205 11.867506 7.627154 -0.000248 -0.000252 -0.000615 df Au 16.867676 29.975813 17.836162 -0.000317 0.000871 0.000492 df Au 17.093822 29.863998 8.171289 -0.000490 0.000089 -0.000199 df Au 28.821532 14.242340 18.294696 0.000956 0.000270 -0.000687 df Au 29.047725 14.389251 8.551697 -0.000702 0.000228 0.000308 df Au 20.596450 9.737942 7.025244 -0.002516 -0.001837 -0.001896 df S 21.631125 5.752625 8.668494 -0.000980 0.003939 0.000447 df Au 21.219812 5.827883 13.066368 0.005962 -0.003253 0.000346 df Au 20.041045 9.224701 19.215333 -0.000609 -0.001273 0.002627 df S 20.572287 5.196040 17.398408 -0.003637 0.001843 -0.000288 df Au 25.983940 24.468911 7.251113 -0.000203 0.000327 -0.000458 df S 29.768686 25.861220 9.154875 -0.001657 -0.003062 0.000961 df Au 29.610785 25.894856 13.569196 0.003900 0.004247 0.001041 df Au 25.864485 24.512736 19.511720 -0.000690 0.002138 0.000363 df S 29.927738 25.377632 17.945744 -0.002064 -0.004171 -0.001025 df Au 10.218475 22.175774 6.880894 -0.000197 0.004987 -0.000855 df S 6.167528 22.795958 8.599110 0.000735 -0.002742 0.001525 df Au 6.493173 23.082546 13.012768 0.000108 -0.002651 0.000499 df Au 9.932826 22.479141 19.057651 0.002552 0.000426 -0.003454 df S 6.259148 24.228940 17.279363 0.000311 0.000097 0.000747 df Au 18.658597 18.786926 13.139793 0.002385 -0.001909 -0.003305 df C 6.979975 16.381058 4.720690 -0.000187 0.000326 0.000230 df C 14.553982 8.582181 4.326165 -0.000252 -0.000255 0.000295 df C 7.194862 16.411793 21.364493 -0.000305 0.000257 -0.000127 df C 13.607451 8.077458 21.341148 -0.000371 0.000083 0.000364 df C 3.656963 22.446071 18.727767 0.000590 -0.001107 0.000727 df C 5.475933 26.101127 7.736317 0.001402 0.001060 0.000014 df C 13.830832 18.378219 3.123362 0.000455 0.000896 -0.000204 df C 15.065692 23.489641 22.716743 0.001007 -0.001031 -0.000113 df C 11.001873 29.445743 20.373264 -0.000225 -0.000137 -0.000022 df C 22.016872 30.273527 21.428810 -0.000007 0.000408 -0.000326 df C 22.865612 31.143970 5.769299 0.000213 0.000216 0.000109 df C 12.280654 28.263333 4.406968 -0.000456 0.000192 0.000103 df C 20.580599 24.323063 3.555707 0.000153 -0.000196 -0.000381 df C 30.360733 29.139126 8.205221 -0.000511 0.000024 -0.000086 df C 30.956901 28.416249 19.249540 -0.000735 -0.001843 -0.000626 df C 23.074298 20.514257 23.543436 -0.001476 0.000953 -0.000174 df C 30.689359 19.357837 21.397109 0.000358 0.000439 -0.000440 df C 26.685366 9.692710 21.955533 -0.000047 0.000613 0.000332 df C 27.293607 9.014794 5.750019 -0.000113 -0.000005 -0.000291 df C 29.826697 19.386954 4.876176 0.000048 0.000271 0.000324 df C 23.147377 14.824790 4.134147 -0.000271 -0.000123 0.000005 df C 19.136252 3.580228 7.610446 0.000251 -0.000847 -0.000643 df C 23.702995 4.121593 18.464490 0.000691 0.000414 -0.000482 df C 21.416658 13.913940 23.415190 -0.002344 0.000234 0.000719 df H 6.097865 14.868099 3.608409 0.000046 -0.000317 -0.000113 df H 8.737821 16.993528 3.820903 0.000162 0.000083 -0.000144 df H 5.679013 17.986406 4.886349 -0.000102 -0.000347 -0.000049 df H 13.196854 7.631777 3.077770 0.000202 -0.000236 0.000052 df H 16.371500 7.580934 4.303244 0.000265 0.000097 -0.000034 df H 14.851580 10.533765 3.704946 -0.000137 0.000133 -0.000054 df H 9.113034 16.309059 22.133188 0.000124 -0.000020 0.000030 df H 5.922483 15.179870 22.444190 -0.000344 0.000103 -0.000197 df H 6.532907 18.372165 21.456602 0.000263 -0.000255 0.000005 df H 15.259592 6.822931 21.379509 0.000271 0.000044 0.000013 df H 12.011369 7.178384 22.315408 0.000044 -0.000394 -0.000226 df H 14.086194 9.882219 22.230049 -0.000153 -0.000209 -0.000138 df H 3.866239 22.583575 20.786583 0.000147 0.000111 0.000324 df H 3.658740 20.466559 18.126688 -0.000379 0.000545 0.000124 df H 1.890307 23.371806 18.154898 0.000086 0.001111 0.000681 df H 3.482137 26.461540 8.182653 -0.000369 -0.000177 -0.000670 df H 5.780615 26.299990 5.696878 0.000611 0.000090 0.000338 df H 6.692525 27.413336 8.772491 -0.000924 -0.000293 0.000315 df H 12.891913 16.981224 4.330545 -0.000400 -0.000060 0.000160 df H 15.768403 17.736164 2.758789 -0.000284 -0.000333 0.000750 df H 12.810675 18.624949 1.334989 0.000535 -0.000052 0.000114 df H 15.739135 24.678281 21.161164 0.000216 -0.000310 0.000004 df H 16.695235 22.704152 23.729827 0.000096 0.000193 0.000358 df H 13.892729 24.597576 24.020803 -0.000053 0.000587 -0.000126 df H 12.054705 28.256921 21.697146 -0.000024 0.000178 -0.000005 df H 9.091272 28.686461 20.111211 -0.000025 -0.000010 0.000032 df H 10.893470 31.390433 21.086574 -0.000472 -0.000043 -0.000174 df H 21.465089 32.054374 22.338678 0.000196 0.000031 -0.000086 df H 24.064574 29.993607 21.595045 -0.000232 -0.000131 0.000068 df H 21.029010 28.681875 22.309643 -0.000589 0.000084 0.000238 df H 22.554544 33.114476 5.198257 -0.000048 0.000015 0.000119 df H 22.076674 29.877572 4.336573 -0.000446 -0.000047 -0.000189 df H 24.892797 30.776138 5.979614 -0.000303 -0.000024 -0.000018 df H 10.449517 27.300847 4.251102 0.000071 -0.000326 -0.000053 df H 13.767726 27.001338 3.719015 -0.000011 0.000047 -0.000177 df H 12.256130 30.021186 3.307588 -0.000368 -0.000110 0.000196 df H 20.660284 24.279747 1.483458 -0.000364 -0.000379 0.000178 df H 20.882075 26.245107 4.246724 0.000346 0.000633 -0.000359 df H 18.735651 23.647338 4.206559 -0.000061 0.000503 0.000324 df H 30.136948 29.255508 6.148411 0.000173 -0.000424 0.000279 df H 32.331416 29.552460 8.709864 0.000866 -0.000886 -0.000207 df H 29.088260 30.463456 9.156514 0.001175 -0.000140 0.000313 df H 30.019102 30.013980 18.328666 0.000889 -0.000015 -0.000134 df H 33.008887 28.521899 18.958826 0.000577 -0.001021 0.000453 df H 30.544993 28.422147 21.281243 -0.000331 0.000141 -0.000038 df H 21.353931 19.448638 23.975438 0.000415 0.000108 -0.000533 df H 23.879043 21.289957 25.291285 -0.000877 -0.000191 0.000324 df H 24.442328 19.275319 22.603217 0.000664 -0.000149 -0.000184 df H 31.000490 21.407111 21.376240 -0.000253 0.000139 -0.000166 df H 32.334296 18.403382 22.226704 0.000397 0.000194 -0.000023 df H 28.986531 18.911314 22.485936 -0.000145 -0.000175 0.000083 df H 25.605450 7.943773 22.232488 0.000515 -0.000065 -0.000088 df H 25.632154 11.290073 22.725943 -0.000248 -0.000118 0.000282 df H 28.525117 9.539396 22.902028 0.000263 0.000260 -0.000370 df H 26.558447 7.083334 5.895139 0.000117 0.000142 -0.000029 df H 29.132815 9.012309 4.792376 0.000042 0.000096 0.000061 df H 25.944235 10.190180 4.713615 0.000032 -0.000033 0.000078 df H 29.875795 21.454566 4.714298 -0.000486 0.000214 -0.000002 df H 27.980846 18.686387 4.256087 -0.000012 -0.000301 -0.000189 df H 31.330202 18.549012 3.717433 0.000150 0.000370 -0.000136 df H 24.440866 14.620386 5.744277 0.000247 -0.000148 0.000149 df H 22.922713 16.841452 3.705903 0.000498 0.000355 0.000922 df H 23.882268 13.820249 2.474717 0.000189 0.000329 -0.000104 df H 17.254670 4.348542 8.007953 0.000282 0.000213 -0.000582 df H 19.391660 1.781610 8.609091 -0.000357 -0.000025 0.000388 df H 19.390195 3.292408 5.572490 0.000450 -0.000138 0.000089 df H 25.119287 5.608038 18.189061 -0.000145 0.000498 0.000477 df H 24.218832 2.458124 17.339697 0.000562 0.000365 -0.000454 df H 23.563187 3.596527 20.467411 0.000281 -0.000448 0.000219 df H 22.990058 14.741829 22.358321 -0.000933 0.000189 -0.000125 df H 22.050150 12.251446 24.475326 0.000675 -0.000024 -0.000451 df H 20.625727 15.298255 24.739026 -0.000117 -0.000561 0.000555 df binding energy -20.7736721Ha -565.28062eV -13035.936kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9361350Ha Electrostatic = 2.9124612Ha Exchange-correlation = 7.3303639Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3862845Ha ===================== Total DFT-D energy = -18978.9560821Ha Total Energy Binding E Time Iter Ef -18978.956082Ha -20.7736721Ha 25.4m 15 Df binding energy extrapolated to T=0K -20.7736721 Ha -565.28062 eV Evaluating last optimization step: Predicted energy change = -0.002333 Ha Actual energy change = -0.001746 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.125388 10.472395 9.340077 2 S 6.984553 11.011468 11.394633 3 Au 8.569390 10.700713 4.497744 4 S 7.433019 11.356412 2.491210 5 Au 9.418527 12.932210 6.938569 6 Au 11.668435 14.085174 8.429725 7 Au 7.022526 13.424446 5.433941 8 Au 7.554017 8.097521 6.925084 9 Au 5.389258 9.415751 8.316773 10 Au 8.426643 5.774805 5.464502 11 Au 12.165476 11.772294 7.064273 12 Au 14.148721 10.674681 8.549775 13 Au 11.665817 14.049456 5.598743 14 Au 14.255665 10.547232 5.672301 15 Au 7.113328 11.075257 6.842469 16 S 3.753879 8.139178 9.548969 17 S 16.127356 9.827561 4.332416 18 Au 12.624069 8.798310 7.129124 19 Au 10.812584 11.115098 9.427035 20 S 11.716390 12.241363 11.372044 21 Au 11.373764 10.857819 4.587000 22 S 12.215419 11.746530 2.487702 23 Au 12.609463 6.337258 8.561990 24 S 11.314526 16.254477 4.697987 25 S 11.252319 16.167591 9.552490 26 Au 10.357261 6.996602 7.010830 27 S 14.448380 5.326077 9.821749 28 Au 12.733701 6.329641 5.780751 29 S 14.707784 5.373755 4.757334 30 S 16.100947 9.705006 9.574138 31 Au 8.345184 5.747560 8.321862 32 S 6.712956 4.484676 9.535885 33 S 7.020854 4.471964 3.997097 34 S 6.744616 15.410045 4.094919 35 Au 9.904306 8.413905 9.439683 36 S 9.984554 6.864074 11.266611 37 Au 10.027259 8.380691 4.571850 38 S 10.579092 7.179083 2.575209 39 Au 6.909662 13.427686 8.248667 40 Au 5.497603 9.350738 5.478807 41 S 3.963511 8.021316 4.192850 42 S 6.615427 15.636367 9.126132 43 Au 5.237651 6.307155 9.542963 44 Au 5.516781 6.280013 4.036116 45 Au 8.925990 15.862517 9.438490 46 Au 9.045661 15.803347 4.324060 47 Au 15.251698 7.536722 9.681136 48 Au 15.371394 7.614464 4.525363 49 Au 10.899172 5.153097 3.717599 50 S 11.446698 3.044158 4.587169 51 Au 11.229041 3.083983 6.914424 52 Au 10.605264 4.881501 10.168316 53 S 10.886386 2.749626 9.206841 54 Au 13.750109 12.948390 3.837124 55 S 15.752910 13.685168 4.844551 56 Au 15.669353 13.702968 7.180509 57 Au 13.686896 12.971581 10.325158 58 S 15.837077 13.429265 9.496479 59 Au 5.407384 11.734914 3.641213 60 S 3.263715 12.063101 4.550453 61 Au 3.436039 12.214757 6.886060 62 Au 5.256225 11.895449 10.084875 63 S 3.312198 12.821403 9.143845 64 Au 9.873705 9.941613 6.953279 65 C 3.693644 8.668483 2.498082 66 C 7.701635 4.541495 2.289308 67 C 3.807357 8.684747 11.305603 68 C 7.200753 4.274407 11.293249 69 C 1.935181 11.877949 9.910307 70 C 2.897739 13.812122 4.093882 71 C 7.318961 9.725335 1.652812 72 C 7.972421 12.430183 12.021183 73 C 5.821941 15.582016 10.781067 74 C 11.650827 16.020060 11.339638 75 C 12.099961 16.480679 3.052982 76 C 6.498642 14.956312 2.332067 77 C 10.890784 12.871210 1.881599 78 C 16.066208 15.419761 4.342016 79 C 16.381686 15.037232 10.186418 80 C 12.210393 10.855677 12.458650 81 C 16.240109 10.243726 11.322863 82 C 14.121288 5.129161 11.618368 83 C 14.443155 4.770423 3.042779 84 C 15.783608 10.259134 2.580361 85 C 12.249064 7.844941 2.187696 86 C 10.126469 1.894575 4.027275 87 C 12.543085 2.181053 9.770987 88 C 11.333207 7.362940 12.390785 89 H 3.226851 7.867859 1.909488 90 H 4.623856 8.992588 2.021935 91 H 3.005204 9.517996 2.585745 92 H 6.983475 4.038562 1.628686 93 H 8.663425 4.011657 2.277178 94 H 7.859118 5.574228 1.960573 95 H 4.822410 8.630382 11.712378 96 H 3.134043 8.032841 11.876954 97 H 3.457065 9.722131 11.354345 98 H 8.075028 3.610540 11.313549 99 H 6.356143 3.798637 11.808805 100 H 7.454093 5.229445 11.763635 101 H 2.045925 11.950713 10.999786 102 H 1.936122 10.830436 9.592230 103 H 1.000307 12.367827 9.607159 104 H 1.842668 14.002844 4.330073 105 H 3.058970 13.917355 3.014658 106 H 3.541532 14.506513 4.642203 107 H 6.822107 8.986077 2.291626 108 H 8.344280 9.385574 1.459888 109 H 6.779117 9.855899 0.706446 110 H 8.328791 13.059184 11.198006 111 H 8.834738 12.014520 12.557284 112 H 7.351716 13.016477 12.711262 113 H 6.379075 14.952918 11.481635 114 H 4.810894 15.180221 10.642395 115 H 5.764576 16.611102 11.158534 116 H 11.358836 16.962444 11.821119 117 H 12.734424 15.871934 11.427605 118 H 11.128073 15.177795 11.805755 119 H 11.935351 17.523426 2.750799 120 H 11.682473 15.810530 2.294816 121 H 13.172701 16.286031 3.164275 122 H 5.529646 14.446986 2.249586 123 H 7.285567 14.288492 1.968018 124 H 6.485665 15.886527 1.750300 125 H 10.932951 12.848289 0.785012 126 H 11.050318 13.888313 2.247270 127 H 9.914480 12.513632 2.226015 128 H 15.947786 15.481348 3.253599 129 H 17.109048 15.638488 4.609062 130 H 15.392844 16.120567 4.845418 131 H 15.885425 15.882714 9.699113 132 H 17.467551 15.093139 10.032579 133 H 16.163714 15.040352 11.261549 134 H 11.300014 10.291776 12.687255 135 H 12.636245 11.266160 13.383572 136 H 12.934323 10.200059 11.961107 137 H 16.404753 11.328155 11.311819 138 H 17.110572 9.738650 11.761865 139 H 15.339012 10.007436 11.899045 140 H 13.549821 4.203664 11.764926 141 H 13.563952 5.974449 12.026051 142 H 15.094842 5.048031 12.119231 143 H 14.054125 3.748339 3.119573 144 H 15.416422 4.769109 2.536016 145 H 13.729098 5.392411 2.494338 146 H 15.809590 11.353268 2.494699 147 H 14.806826 9.888410 2.252225 148 H 16.579229 9.815714 1.967181 149 H 12.933549 7.736775 3.039740 150 H 12.130177 8.912113 1.961079 151 H 12.637952 7.313361 1.309564 152 H 9.130778 2.301149 4.237626 153 H 10.261625 0.942787 4.555735 154 H 10.260849 1.742267 2.948835 155 H 13.292554 2.967646 9.625237 156 H 12.816054 1.300783 9.175773 157 H 12.469101 1.903200 10.830887 158 H 12.165815 7.801040 11.831514 159 H 11.668437 6.483186 12.951785 160 H 10.914665 8.095488 13.091329 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003101 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2339 primitive internals Geometry optimization: predicted energy change is -0.001057 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.121507 Norm of Displacement of Cartesian Coordinates: 0.511239 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 54 -18978.9560821 -0.0017461 0.005069 0.124201 Step 54 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.174606E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.506872E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.124201E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.570050Ha -20.3876399Ha 1.47E-02 25.5m 1 Ef -18978.564318Ha -20.3819080Ha 1.15E-02 25.5m 2 Ef -18978.572262Ha -20.3898520Ha 2.48E-03 25.5m 3 Ef -18978.571599Ha -20.3891887Ha 1.18E-03 25.6m 4 Ef -18978.571481Ha -20.3890709Ha 7.52E-04 25.6m 5 Ef -18978.571442Ha -20.3890317Ha 4.42E-04 25.6m 6 Ef -18978.571446Ha -20.3890363Ha 8.95E-05 25.6m 7 Ef -18978.571463Ha -20.3890534Ha 3.97E-05 25.6m 8 Ef -18978.571468Ha -20.3890582Ha 1.94E-05 25.7m 9 Ef -18978.571470Ha -20.3890599Ha 1.11E-05 25.7m 10 Ef -18978.571471Ha -20.3890607Ha 6.44E-06 25.7m 11 Ef -18978.571472Ha -20.3890615Ha 2.50E-06 25.7m 12 Ef -18978.571472Ha -20.3890618Ha 1.23E-06 25.7m 13 Ef -18978.571472Ha -20.3890620Ha 7.48E-07 25.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16579Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.12033Ha -3.274eV 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 15.357897 19.785542 17.656934 0.003070 0.000967 -0.000455 df S 13.195369 20.803630 21.544573 -0.001585 -0.000885 -0.001491 df Au 16.190214 20.216900 8.503682 -0.002258 -0.006506 -0.001112 df S 14.044124 21.452030 4.706800 0.000506 0.002437 0.001379 df Au 17.800416 24.433489 13.115121 -0.001730 0.004767 -0.001009 df Au 22.050216 26.615473 15.929855 0.004717 -0.000618 0.001094 df Au 13.274172 25.366846 10.273443 -0.003601 -0.001940 0.001854 df Au 14.281783 15.298140 13.092765 -0.004774 -0.002517 -0.001006 df Au 10.195778 17.783331 15.726508 -0.003932 -0.000553 0.001609 df Au 15.927417 10.909579 10.329003 -0.001491 -0.002805 0.000327 df Au 22.991516 22.243978 13.350554 -0.005895 -0.003304 -0.000479 df Au 26.736961 20.169868 16.159822 -0.000926 0.005318 0.000962 df Au 22.045280 26.546172 10.581140 0.001358 0.000791 -0.000123 df Au 26.946578 19.916861 10.713874 0.002724 0.001103 0.000230 df Au 13.445706 20.925901 12.936249 0.006890 0.000370 -0.002268 df S 7.114088 15.384706 18.077478 -0.000912 -0.000449 -0.000890 df S 30.484340 18.551174 8.184893 0.000216 -0.000289 -0.000265 df Au 23.858145 16.622293 13.474206 0.005894 0.000835 -0.000458 df Au 20.437189 21.001263 17.815968 0.000586 0.000525 0.000453 df S 22.149973 23.135627 21.487205 0.001622 -0.001267 -0.000053 df Au 21.491314 20.518743 8.669221 0.001851 0.003626 0.002088 df S 23.083575 22.201011 4.703988 0.000094 -0.002503 -0.000926 df Au 23.828172 11.976988 16.189247 0.002102 -0.001903 -0.001978 df S 21.381501 30.713798 8.881267 -0.001788 -0.000243 -0.000196 df S 21.262150 30.551146 18.050588 -0.000893 -0.000259 -0.000739 df Au 19.579769 13.216554 13.252585 -0.007143 0.003196 -0.000700 df S 27.308570 10.064609 18.557104 -0.001326 -0.000696 0.001895 df Au 24.071079 11.953997 10.930004 -0.001335 0.000681 0.003229 df S 27.799419 10.136912 9.000867 -0.000882 0.000404 -0.001653 df S 30.420611 18.339173 18.105892 -0.001187 -0.002373 -0.000151 df Au 15.777200 10.858786 15.729093 0.004172 0.000290 0.000333 df S 12.691888 8.471855 18.023799 0.001077 0.001510 0.000702 df S 13.270761 8.449724 7.554723 -0.000210 -0.000271 0.000579 df S 12.743983 29.117043 7.740799 0.001572 -0.000666 -0.000748 df Au 18.727854 15.897102 17.840043 -0.005593 0.000082 0.001804 df S 18.883733 12.972956 21.298464 0.004190 0.000911 -0.003785 df Au 18.945489 15.834724 8.637886 0.001156 0.002795 -0.002159 df S 19.980208 13.565440 4.858453 0.001221 -0.001229 0.002675 df Au 13.060972 25.374793 15.588045 -0.004382 0.000282 0.001059 df Au 10.391445 17.666405 10.366713 -0.000880 0.001574 0.003398 df S 7.488403 15.151043 7.941773 0.002499 0.000481 -0.002167 df S 12.502462 29.551583 17.238744 0.002147 -0.000191 -0.000304 df Au 9.925418 11.931707 18.047838 -0.000325 -0.000936 0.000570 df Au 10.424128 11.861968 7.640384 -0.000285 -0.000312 -0.000488 df Au 16.867335 29.977129 17.830987 -0.000402 0.000892 0.000419 df Au 17.093381 29.861061 8.175255 -0.000402 0.000104 -0.000195 df Au 28.817748 14.242533 18.297594 0.000810 0.000237 -0.000625 df Au 29.060323 14.368680 8.558303 -0.000495 0.000221 0.000430 df Au 20.596464 9.741178 7.022420 -0.002766 -0.001773 -0.001681 df S 21.646298 5.756319 8.660241 -0.001036 0.003361 0.000302 df Au 21.230122 5.847423 13.056791 0.005785 -0.002773 0.000282 df Au 20.064516 9.237394 19.205195 0.000140 -0.000836 0.002243 df S 20.571673 5.206389 17.385060 -0.003370 0.001567 -0.000195 df Au 25.991570 24.462559 7.255347 -0.000066 0.000331 -0.000600 df S 29.774236 25.856395 9.163642 -0.001742 -0.002658 0.001001 df Au 29.627237 25.899304 13.579633 0.004077 0.003911 0.000677 df Au 25.892422 24.508753 19.532198 0.000042 0.001358 0.001099 df S 29.950121 25.406862 17.961618 -0.002228 -0.003576 -0.001175 df Au 10.217528 22.204480 6.872946 0.000343 0.005251 -0.001110 df S 6.167171 22.866418 8.583571 0.000968 -0.002270 0.001273 df Au 6.469413 23.131116 13.002056 -0.001064 -0.002828 0.000622 df Au 9.884284 22.485670 19.124880 0.001062 0.000533 -0.001044 df S 6.229923 24.227464 17.282982 0.000296 0.000668 0.000591 df Au 18.662286 18.783109 13.142393 0.002420 -0.001878 -0.003201 df C 6.967304 16.367919 4.738874 -0.000037 0.000041 0.000028 df C 14.554133 8.587038 4.326158 -0.000056 -0.000168 0.000204 df C 7.237256 16.418123 21.395953 -0.000192 0.000204 -0.000118 df C 13.650848 8.094654 21.336687 0.000090 -0.000075 0.000084 df C 3.606083 22.404850 18.639575 0.000494 -0.000387 0.000519 df C 5.475871 26.175054 7.736969 0.000493 0.000756 -0.000006 df C 13.799867 18.380615 3.101964 0.000348 0.000450 -0.000009 df C 15.026139 23.501427 22.744454 0.000659 -0.000706 0.000190 df C 11.007768 29.450837 20.368309 -0.000154 -0.000084 -0.000060 df C 22.021107 30.268532 21.426151 -0.000011 0.000160 -0.000203 df C 22.863465 31.137067 5.770615 0.000035 0.000030 0.000048 df C 12.280037 28.249600 4.411696 -0.000460 -0.000127 0.000157 df C 20.576153 24.325423 3.567940 -0.000001 -0.000035 -0.000118 df C 30.356865 29.134166 8.211121 -0.000186 -0.000169 -0.000117 df C 30.976245 28.445304 19.274067 -0.000297 -0.001237 -0.000259 df C 23.095642 20.524076 23.547169 -0.000650 0.000653 -0.000497 df C 30.649355 19.356901 21.413920 0.000325 0.000388 -0.000322 df C 26.668140 9.698229 21.948617 -0.000079 0.000590 0.000125 df C 27.294686 8.993298 5.763172 -0.000026 -0.000067 -0.000150 df C 29.833624 19.359265 4.872268 0.000034 0.000237 0.000164 df C 23.122340 14.831036 4.085357 -0.000063 -0.000070 -0.000043 df C 19.163216 3.569323 7.611044 0.000105 -0.000690 -0.000372 df C 23.682456 4.089703 18.461512 0.000596 0.000147 -0.000254 df C 21.463786 13.913890 23.390722 -0.001734 -0.000017 0.000632 df H 6.080485 14.853959 3.632331 0.000064 -0.000242 -0.000080 df H 8.721970 16.978005 3.832665 0.000036 0.000011 -0.000025 df H 5.667653 17.974571 4.906629 -0.000176 -0.000292 -0.000028 df H 13.194454 7.640407 3.077557 0.000166 -0.000216 0.000041 df H 16.370240 7.583916 4.300709 0.000174 0.000161 -0.000004 df H 14.852943 10.539021 3.707863 -0.000163 0.000004 -0.000065 df H 9.160894 16.318094 22.150705 0.000083 -0.000085 0.000062 df H 5.976024 15.185474 22.487628 -0.000232 0.000196 -0.000111 df H 6.572630 18.378037 21.491469 0.000226 -0.000206 0.000045 df H 15.298886 6.835155 21.364505 0.000187 0.000112 -0.000010 df H 12.064576 7.209616 22.339055 0.000018 -0.000286 -0.000217 df H 14.146507 9.904797 22.206913 -0.000097 0.000063 -0.000067 df H 3.764790 22.505564 20.704526 0.000230 -0.000110 0.000144 df H 3.639688 20.436193 18.002487 -0.000422 0.000487 -0.000331 df H 1.843959 23.321490 18.039347 -0.000029 0.000802 0.000611 df H 3.485508 26.537407 8.195727 -0.000311 -0.000048 -0.000669 df H 5.770653 26.383655 5.696727 0.000604 0.000157 0.000284 df H 6.701059 27.481088 8.773322 -0.000663 -0.000070 0.000536 df H 12.853357 16.981585 4.299782 -0.000452 -0.000024 -0.000120 df H 15.731423 17.727360 2.723458 -0.000152 -0.000362 0.000553 df H 12.774948 18.650181 1.318566 0.000336 -0.000016 -0.000181 df H 15.674711 24.716670 21.198466 0.000151 -0.000105 -0.000095 df H 16.670229 22.728112 23.742330 -0.000108 0.000040 0.000265 df H 13.839821 24.574963 24.064299 -0.000145 0.000499 -0.000242 df H 12.061538 28.260838 21.690552 0.000020 0.000121 0.000021 df H 9.096089 28.692839 20.109168 -0.000062 -0.000126 -0.000038 df H 10.903770 31.395741 21.081822 -0.000397 -0.000032 -0.000177 df H 21.465008 32.046450 22.339521 0.000131 0.000097 -0.000110 df H 24.070153 29.994480 21.586900 -0.000199 -0.000171 0.000028 df H 21.040468 28.672167 22.305087 -0.000482 0.000235 0.000146 df H 22.551225 33.106420 5.195469 -0.000063 0.000070 0.000045 df H 22.075443 29.868395 4.340155 -0.000332 0.000074 -0.000103 df H 24.891333 30.770414 5.979510 -0.000206 -0.000065 -0.000054 df H 10.447103 27.289714 4.259325 -0.000004 -0.000276 -0.000013 df H 13.765837 26.983065 3.730065 -0.000006 0.000098 -0.000127 df H 12.258638 30.002908 3.304297 -0.000377 -0.000060 0.000061 df H 20.659231 24.294911 1.495132 -0.000293 -0.000393 0.000027 df H 20.872186 26.242916 4.271053 0.000415 0.000334 -0.000462 df H 18.733215 23.639288 4.213117 -0.000030 0.000479 0.000389 df H 30.137102 29.248505 6.153404 0.000179 -0.000389 0.000165 df H 32.323461 29.559038 8.720304 0.000748 -0.000888 -0.000264 df H 29.073291 30.450590 9.159099 0.001013 -0.000219 0.000442 df H 30.024850 30.040944 18.364651 0.000915 -0.000198 -0.000203 df H 33.025811 28.562267 18.973088 0.000536 -0.000868 0.000538 df H 30.576282 28.435405 21.308076 -0.000232 -0.000073 0.000032 df H 21.378780 19.456132 23.992180 0.000098 -0.000128 -0.000527 df H 23.908941 21.310775 25.286533 -0.000698 -0.000049 0.000384 df H 24.461222 19.285147 22.606492 0.000466 0.000120 0.000080 df H 30.959978 21.406253 21.398513 -0.000305 0.000147 -0.000083 df H 32.284835 18.402736 22.260744 0.000118 0.000326 -0.000121 df H 28.935880 18.909972 22.485001 -0.000102 -0.000113 0.000060 df H 25.579915 7.953852 22.223342 0.000481 -0.000070 0.000010 df H 25.612511 11.301704 22.702275 -0.000400 0.000112 0.000160 df H 28.497624 9.544318 22.914659 0.000097 0.000292 -0.000165 df H 26.554795 7.063705 5.912144 0.000077 0.000053 -0.000005 df H 29.132639 8.985060 4.803289 -0.000012 0.000087 0.000043 df H 25.946934 10.170539 4.726092 -0.000002 0.000033 0.000033 df H 29.888972 21.426054 4.705217 -0.000473 0.000122 0.000016 df H 27.985317 18.662452 4.255891 0.000054 -0.000284 -0.000149 df H 31.334176 18.513822 3.715603 0.000148 0.000397 -0.000048 df H 24.435000 14.644882 5.681489 0.000185 -0.000121 -0.000062 df H 22.877765 16.842091 3.641723 0.000261 0.000244 0.000783 df H 23.840263 13.817219 2.424451 0.000036 0.000413 -0.000100 df H 17.276698 4.321012 8.015794 0.000269 0.000178 -0.000556 df H 19.440764 1.773540 8.608101 -0.000105 0.000091 0.000387 df H 19.413258 3.283161 5.571922 0.000580 -0.000178 -0.000025 df H 25.123915 5.552449 18.189716 -0.000046 0.000414 0.000428 df H 24.175085 2.416889 17.340699 0.000463 0.000444 -0.000447 df H 23.524060 3.569730 20.463576 0.000126 -0.000398 -0.000036 df H 23.035259 14.730087 22.319522 -0.000397 0.000383 0.000038 df H 22.095598 12.252040 24.452501 0.000730 -0.000102 -0.000578 df H 20.691754 15.308837 24.714643 -0.000176 -0.000522 0.000461 df binding energy -20.7753691Ha -565.32680eV -13037.001kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8803748Ha Electrostatic = 2.8595112Ha Exchange-correlation = 7.3258792Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3863070Ha ===================== Total DFT-D energy = -18978.9577791Ha Total Energy Binding E Time Iter Ef -18978.957779Ha -20.7753691Ha 25.9m 15 Df binding energy extrapolated to T=0K -20.7753691 Ha -565.32680 eV Evaluating last optimization step: Predicted energy change = -0.001057 Ha Actual energy change = -0.001697 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.127049 10.470058 9.343647 2 S 6.982689 11.008807 11.400897 3 Au 8.567492 10.698323 4.499955 4 S 7.431831 11.351926 2.490731 5 Au 9.419575 12.929646 6.940223 6 Au 11.668472 14.084302 8.429716 7 Au 7.024389 13.423557 5.436472 8 Au 7.557594 8.095427 6.928393 9 Au 5.395373 9.410534 8.322110 10 Au 8.428426 5.773100 5.465873 11 Au 12.166586 11.771006 7.064809 12 Au 14.148590 10.673434 8.551410 13 Au 11.665860 14.047629 5.599298 14 Au 14.259515 10.539549 5.669538 15 Au 7.115161 11.073510 6.845568 16 S 3.764613 8.141236 9.566189 17 S 16.131618 9.816859 4.331259 18 Au 12.625186 8.796138 7.130243 19 Au 10.814895 11.113390 9.427804 20 S 11.721261 12.242847 11.370539 21 Au 11.372713 10.858051 4.587554 22 S 12.215302 11.748269 2.489243 23 Au 12.609325 6.337949 8.566981 24 S 11.314603 16.253042 4.699764 25 S 11.251445 16.166970 9.551960 26 Au 10.361167 6.993899 7.012966 27 S 14.451073 5.325962 9.819997 28 Au 12.737866 6.325783 5.783909 29 S 14.710819 5.364223 4.763054 30 S 16.097894 9.704672 9.581225 31 Au 8.348935 5.746222 8.323478 32 S 6.716258 4.483112 9.537784 33 S 7.022585 4.471401 3.997787 34 S 6.743825 15.408076 4.096254 35 Au 9.910354 8.412384 9.440544 36 S 9.992841 6.864993 11.270662 37 Au 10.025521 8.379375 4.570973 38 S 10.573071 7.178522 2.570983 39 Au 6.911569 13.427762 8.248838 40 Au 5.498916 9.348659 5.485828 41 S 3.962692 8.017587 4.202605 42 S 6.616018 15.638024 9.122350 43 Au 5.252305 6.313988 9.550505 44 Au 5.516211 6.277083 4.043117 45 Au 8.925809 15.863214 9.435752 46 Au 9.045428 15.801793 4.326159 47 Au 15.249696 7.536824 9.682670 48 Au 15.378061 7.603578 4.528859 49 Au 10.899179 5.154809 3.716105 50 S 11.454727 3.046113 4.582802 51 Au 11.234497 3.094323 6.909356 52 Au 10.617685 4.888218 10.162952 53 S 10.886060 2.755102 9.199777 54 Au 13.754147 12.945029 3.839364 55 S 15.755847 13.682615 4.849190 56 Au 15.678058 13.705322 7.186032 57 Au 13.701680 12.969474 10.335994 58 S 15.848922 13.444732 9.504879 59 Au 5.406883 11.750105 3.637007 60 S 3.263527 12.100388 4.542230 61 Au 3.423466 12.240459 6.880392 62 Au 5.230538 11.898904 10.120451 63 S 3.296733 12.820622 9.145760 64 Au 9.875657 9.939593 6.954655 65 C 3.686938 8.661530 2.507704 66 C 7.701716 4.544065 2.289304 67 C 3.829791 8.688097 11.322251 68 C 7.223717 4.283506 11.290888 69 C 1.908257 11.856136 9.863638 70 C 2.897706 13.851242 4.094228 71 C 7.302575 9.726602 1.641489 72 C 7.951490 12.436420 12.035847 73 C 5.825060 15.584712 10.778445 74 C 11.653068 16.017417 11.338231 75 C 12.098825 16.477026 3.053678 76 C 6.498316 14.949045 2.334569 77 C 10.888431 12.872459 1.888072 78 C 16.064161 15.417137 4.345138 79 C 16.391923 15.052606 10.199397 80 C 12.221687 10.860873 12.460625 81 C 16.218940 10.243231 11.331759 82 C 14.112172 5.132082 11.614708 83 C 14.443726 4.759048 3.049739 84 C 15.787274 10.244482 2.578293 85 C 12.235815 7.848246 2.161878 86 C 10.140737 1.888804 4.027591 87 C 12.532216 2.164178 9.769411 88 C 11.358146 7.362913 12.377837 89 H 3.217654 7.860377 1.922147 90 H 4.615468 8.984373 2.028159 91 H 2.999193 9.511733 2.596476 92 H 6.982204 4.043129 1.628573 93 H 8.662758 4.013236 2.275837 94 H 7.859839 5.577010 1.962117 95 H 4.847736 8.635163 11.721648 96 H 3.162376 8.035807 11.899940 97 H 3.478086 9.725239 11.372796 98 H 8.095822 3.617008 11.305609 99 H 6.384299 3.815164 11.821319 100 H 7.486009 5.241393 11.751392 101 H 1.992241 11.909432 10.956363 102 H 1.926040 10.814367 9.526506 103 H 0.975781 12.341201 9.546011 104 H 1.844452 14.042991 4.336992 105 H 3.053698 13.961629 3.014578 106 H 3.546048 14.542365 4.642642 107 H 6.801703 8.986268 2.275347 108 H 8.324710 9.380915 1.441192 109 H 6.760211 9.869251 0.697755 110 H 8.294700 13.079499 11.217745 111 H 8.821505 12.027199 12.563900 112 H 7.323718 13.004510 12.734279 113 H 6.382691 14.954991 11.478146 114 H 4.813443 15.183597 10.641314 115 H 5.770027 16.613911 11.156020 116 H 11.358793 16.958251 11.821565 117 H 12.737376 15.872395 11.423296 118 H 11.134136 15.172657 11.803343 119 H 11.933595 17.519163 2.749324 120 H 11.681821 15.805674 2.296711 121 H 13.171926 16.283002 3.164220 122 H 5.528369 14.441095 2.253938 123 H 7.284567 14.278823 1.973865 124 H 6.486992 15.876855 1.748559 125 H 10.932394 12.856313 0.791190 126 H 11.045085 13.887153 2.260144 127 H 9.913191 12.509372 2.229485 128 H 15.947867 15.477642 3.256241 129 H 17.104839 15.641969 4.614586 130 H 15.384923 16.113758 4.846786 131 H 15.888466 15.896983 9.718155 132 H 17.476506 15.114501 10.040126 133 H 16.180271 15.047368 11.275748 134 H 11.313163 10.295741 12.696115 135 H 12.652067 11.277177 13.381057 136 H 12.944321 10.205260 11.962840 137 H 16.383315 11.327701 11.323605 138 H 17.084399 9.738309 11.779879 139 H 15.312208 10.006726 11.898550 140 H 13.536308 4.208997 11.760086 141 H 13.553557 5.980604 12.013527 142 H 15.080293 5.050636 12.125915 143 H 14.052192 3.737952 3.128572 144 H 15.416328 4.754689 2.541791 145 H 13.730526 5.382017 2.500940 146 H 15.816563 11.338180 2.489894 147 H 14.809192 9.875744 2.252120 148 H 16.581332 9.797093 1.966212 149 H 12.930445 7.749738 3.006515 150 H 12.106392 8.912451 1.927117 151 H 12.615724 7.311757 1.282964 152 H 9.142435 2.286581 4.241776 153 H 10.287609 0.938517 4.555211 154 H 10.273054 1.737374 2.948534 155 H 13.295003 2.938229 9.625583 156 H 12.792904 1.278963 9.176303 157 H 12.448396 1.889020 10.828858 158 H 12.189734 7.794826 11.810982 159 H 11.692487 6.483500 12.939706 160 H 10.949605 8.101088 13.078426 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001524 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.272899 Norm of Displacement of Cartesian Coordinates: 0.839110 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 55 -18978.9577791 -0.0016970 0.002435 0.186845 Step 55 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.169700E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.243475E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.186845E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.568866Ha -20.3864561Ha 1.48E-02 25.9m 1 Ef -18978.566302Ha -20.3838916Ha 1.15E-02 25.9m 2 Ef -18978.574250Ha -20.3918398Ha 2.52E-03 26.0m 3 Ef -18978.573579Ha -20.3911686Ha 1.17E-03 26.0m 4 Ef -18978.573451Ha -20.3910407Ha 7.04E-04 26.0m 5 Ef -18978.573413Ha -20.3910025Ha 3.66E-04 26.0m 6 Ef -18978.573422Ha -20.3910123Ha 9.40E-05 26.0m 7 Ef -18978.573437Ha -20.3910267Ha 4.72E-05 26.1m 8 Ef -18978.573445Ha -20.3910350Ha 2.41E-05 26.1m 9 Ef -18978.573447Ha -20.3910370Ha 1.35E-05 26.1m 10 Ef -18978.573448Ha -20.3910380Ha 7.33E-06 26.1m 11 Ef -18978.573448Ha -20.3910377Ha 3.45E-06 26.1m 12 Ef -18978.573447Ha -20.3910374Ha 2.03E-06 26.2m 13 Ef -18978.573447Ha -20.3910373Ha 1.16E-06 26.2m 14 Ef -18978.573447Ha -20.3910372Ha 6.13E-07 26.2m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16581Ha -4.512eV Energy of Lowest Unoccupied Molecular Orbital: -0.12028Ha -3.273eV 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 15.358440 19.778512 17.671980 0.003331 0.000567 -0.001422 df S 13.195299 20.803331 21.570447 0.000626 -0.002128 -0.000101 df Au 16.178169 20.199781 8.514860 -0.001921 -0.006431 -0.000327 df S 14.043934 21.416273 4.699872 0.001139 0.002571 0.001121 df Au 17.799265 24.419506 13.125780 -0.001817 0.004761 -0.000981 df Au 22.042987 26.607741 15.936545 0.004407 -0.000539 0.000793 df Au 13.280348 25.362528 10.283829 -0.003198 -0.001550 0.002322 df Au 14.294847 15.289696 13.106326 -0.004966 -0.002448 -0.000773 df Au 10.219624 17.759278 15.746968 -0.003886 -0.001261 0.000981 df Au 15.932325 10.904287 10.332617 -0.001692 -0.003027 0.000160 df Au 22.992079 22.236582 13.358328 -0.006474 -0.002957 -0.000059 df Au 26.729520 20.162132 16.175337 -0.000915 0.004933 0.001397 df Au 22.041217 26.537214 10.589413 0.001166 0.000837 -0.000041 df Au 26.953428 19.892742 10.714019 0.003249 0.000798 -0.000423 df Au 13.449039 20.917973 12.949683 0.006723 -0.000121 -0.002557 df S 7.157628 15.395466 18.150816 -0.000428 -0.000849 -0.000900 df S 30.494186 18.521991 8.190519 0.000292 -0.000417 -0.000438 df Au 23.858366 16.612699 13.484300 0.005652 0.000581 -0.000293 df Au 20.438344 20.994944 17.823196 0.000347 0.000275 0.000182 df S 22.157321 23.144342 21.484321 0.000279 -0.000549 -0.000354 df Au 21.483804 20.517632 8.675122 0.001856 0.003837 0.002052 df S 23.080015 22.206085 4.713724 -0.000129 -0.001939 -0.001097 df Au 23.833436 11.975023 16.204879 0.001579 -0.002046 -0.001063 df S 21.379447 30.708848 8.900146 -0.001813 -0.000181 0.000107 df S 21.247946 30.542517 18.057394 -0.001264 -0.000180 -0.000595 df Au 19.595004 13.203761 13.262887 -0.006636 0.002848 0.000037 df S 27.339473 10.049957 18.517289 -0.000942 0.000299 0.001391 df Au 24.089745 11.938372 10.945783 -0.001212 0.000655 0.003718 df S 27.818658 10.107401 9.027635 -0.000752 0.000230 -0.001813 df S 30.401011 18.336299 18.145801 -0.001149 -0.003214 -0.000720 df Au 15.788147 10.852178 15.733029 0.004486 0.000508 0.000568 df S 12.697647 8.462559 18.026335 0.000049 0.001034 0.000331 df S 13.274443 8.453113 7.552885 -0.000230 -0.000103 0.000560 df S 12.741229 29.109106 7.744618 0.001281 -0.000713 -0.000667 df Au 18.746850 15.892460 17.846829 -0.004805 0.000014 0.001823 df S 18.906714 12.991831 21.331318 0.001735 0.000309 -0.003159 df Au 18.936852 15.826529 8.637000 0.000477 0.003265 -0.002239 df S 19.956509 13.560633 4.844678 0.002147 -0.001352 0.002026 df Au 13.061224 25.371378 15.593256 -0.003619 0.000811 0.000135 df Au 10.395091 17.661113 10.395105 -0.000209 0.001342 0.004288 df S 7.482503 15.143454 7.979016 0.002413 0.000272 -0.002530 df S 12.492732 29.553669 17.228398 0.002342 -0.000034 -0.000347 df Au 9.982269 11.960246 18.072833 0.000286 -0.000050 0.000361 df Au 10.420069 11.857889 7.663174 -0.000363 -0.000415 -0.000173 df Au 16.855315 29.974375 17.827469 -0.000543 0.000939 0.000277 df Au 17.091223 29.856389 8.191004 -0.000228 0.000110 -0.000248 df Au 28.814619 14.235306 18.292705 0.000453 0.000156 -0.000598 df Au 29.082331 14.337371 8.577400 -0.000198 0.000173 0.000573 df Au 20.589420 9.742520 7.014903 -0.003494 -0.001655 -0.001374 df S 21.659244 5.755519 8.640676 -0.001353 0.002244 0.000170 df Au 21.227932 5.887931 13.033874 0.005713 -0.001942 0.000361 df Au 20.084415 9.275008 19.195204 0.001076 -0.000234 0.001407 df S 20.550168 5.245127 17.356997 -0.003029 0.001069 -0.000091 df Au 26.006064 24.445241 7.266118 0.000371 0.000130 -0.000822 df S 29.786741 25.838538 9.179684 -0.001966 -0.002073 0.000940 df Au 29.650858 25.905064 13.597945 0.004358 0.003388 0.000040 df Au 25.927443 24.512587 19.565460 0.000899 0.000329 0.002175 df S 29.977401 25.467681 17.991000 -0.002351 -0.002391 -0.001517 df Au 10.207273 22.220263 6.835790 0.000290 0.004790 -0.001909 df S 6.159181 22.944721 8.535752 0.001258 -0.001524 0.000719 df Au 6.442608 23.210111 12.957631 -0.002992 -0.002454 0.000541 df Au 9.829357 22.503445 19.216029 -0.000782 0.001135 0.002339 df S 6.220471 24.242912 17.257157 0.000788 0.001577 -0.000381 df Au 18.667268 18.773666 13.151068 0.002515 -0.001775 -0.002944 df C 6.937424 16.357956 4.779871 0.000220 -0.000262 -0.000200 df C 14.556010 8.603077 4.323547 0.000294 -0.000018 0.000020 df C 7.322771 16.429035 21.467830 -0.000077 -0.000018 -0.000045 df C 13.706339 8.108355 21.328033 0.000387 -0.000157 -0.000339 df C 3.565178 22.386111 18.504958 0.000355 0.000372 0.000072 df C 5.464604 26.252866 7.703133 -0.000915 0.000144 -0.000045 df C 13.757987 18.358228 3.072307 0.000089 -0.000441 0.000132 df C 14.973743 23.530510 22.778831 0.000024 0.000116 0.000472 df C 11.004177 29.465462 20.361437 -0.000051 -0.000058 -0.000083 df C 22.017155 30.253060 21.429995 0.000058 -0.000290 0.000015 df C 22.856341 31.128748 5.785803 -0.000251 -0.000180 -0.000045 df C 12.291546 28.234257 4.414862 -0.000426 -0.000331 0.000091 df C 20.564409 24.328791 3.596053 -0.000298 0.000166 0.000318 df C 30.353112 29.115943 8.222289 0.000406 -0.000511 -0.000115 df C 30.990553 28.511698 19.310394 0.000396 -0.000144 0.000434 df C 23.122168 20.549536 23.564194 0.000451 -0.000126 -0.000769 df C 30.552376 19.335908 21.465898 0.000081 0.000209 -0.000065 df C 26.683746 9.656772 21.902979 0.000020 0.000701 -0.000126 df C 27.317669 8.959117 5.792002 0.000163 -0.000099 0.000062 df C 29.843727 19.320392 4.875350 -0.000115 0.000213 -0.000089 df C 23.072344 14.838765 3.998694 0.000246 0.000329 -0.000094 df C 19.197426 3.547820 7.597582 -0.000040 -0.000391 0.000161 df C 23.634388 4.070589 18.438028 0.000574 0.000081 -0.000184 df C 21.558642 13.945274 23.336615 -0.000209 -0.000265 0.000434 df H 6.038831 14.845308 3.681889 0.000071 -0.000146 -0.000012 df H 8.685076 16.964528 3.859963 -0.000220 -0.000065 0.000165 df H 5.642455 17.968081 4.957232 -0.000243 -0.000106 -0.000002 df H 13.190711 7.668808 3.071610 0.000105 -0.000189 0.000040 df H 16.366761 7.591066 4.294790 0.000087 0.000209 0.000084 df H 14.863292 10.556121 3.714274 -0.000190 -0.000170 -0.000090 df H 9.256963 16.336044 22.194664 -0.000055 -0.000253 0.000086 df H 6.085501 15.190016 22.579769 -0.000020 0.000242 0.000085 df H 6.649868 18.387228 21.571600 0.000139 0.000048 0.000038 df H 15.341807 6.833396 21.341068 0.000062 0.000195 -0.000031 df H 12.132840 7.252360 22.374103 0.000202 -0.000119 -0.000018 df H 14.235804 9.921926 22.172709 -0.000023 0.000324 0.000088 df H 3.651378 22.463973 20.574647 0.000324 -0.000110 0.000021 df H 3.641261 20.422969 17.850747 -0.000648 0.000135 -0.000582 df H 1.812096 23.283106 17.852502 -0.000132 0.000328 0.000536 df H 3.486245 26.620511 8.204862 -0.000119 -0.000073 -0.000456 df H 5.719782 26.465868 5.657398 0.000722 0.000269 0.000253 df H 6.717045 27.553248 8.717842 -0.000220 0.000209 0.000854 df H 12.806213 16.959020 4.264006 -0.000498 0.000191 -0.000415 df H 15.680736 17.693176 2.668339 -0.000008 -0.000295 0.000248 df H 12.720220 18.657673 1.299950 0.000128 0.000223 -0.000456 df H 15.578644 24.779256 21.241701 -0.000044 -0.000024 -0.000123 df H 16.644240 22.781545 23.749753 -0.000429 -0.000132 0.000057 df H 13.773227 24.553221 24.124104 -0.000151 0.000153 -0.000490 df H 12.055464 28.273844 21.683960 -0.000025 0.000134 0.000002 df H 9.088867 28.714275 20.109189 -0.000058 -0.000258 -0.000041 df H 10.912477 31.412354 21.071832 -0.000296 0.000005 -0.000115 df H 21.447206 32.022784 22.351609 -0.000002 0.000226 -0.000110 df H 24.069508 29.996816 21.580428 -0.000141 -0.000228 -0.000087 df H 21.055275 28.643556 22.303349 -0.000317 0.000475 -0.000011 df H 22.539780 33.095868 5.204887 -0.000077 0.000099 -0.000068 df H 22.071194 29.855826 4.358562 -0.000157 0.000260 -0.000002 df H 24.885732 30.766338 5.991689 -0.000087 -0.000123 -0.000108 df H 10.455647 27.280486 4.258393 -0.000067 -0.000191 0.000079 df H 13.776705 26.960481 3.746528 -0.000022 0.000175 -0.000031 df H 12.281562 29.982862 3.298902 -0.000377 0.000006 -0.000158 df H 20.660107 24.332148 1.522924 -0.000194 -0.000449 -0.000151 df H 20.842332 26.235599 4.331020 0.000536 -0.000118 -0.000672 df H 18.725057 23.615855 4.220770 0.000035 0.000454 0.000441 df H 30.149639 29.224223 6.162126 0.000150 -0.000355 0.000061 df H 32.308645 29.566651 8.748748 0.000562 -0.000822 -0.000332 df H 29.042965 30.417345 9.155313 0.000763 -0.000378 0.000573 df H 30.006690 30.098232 18.421647 0.000909 -0.000443 -0.000312 df H 33.033864 28.652739 18.983496 0.000446 -0.000810 0.000669 df H 30.618697 28.476135 21.349141 -0.000042 -0.000389 0.000101 df H 21.410622 19.485827 24.044790 -0.000315 -0.000633 -0.000359 df H 23.960789 21.360315 25.280485 -0.000419 0.000179 0.000385 df H 24.474783 19.301985 22.621208 0.000192 0.000531 0.000432 df H 30.860179 21.385767 21.471928 -0.000370 0.000134 0.000062 df H 32.167163 18.379107 22.347467 -0.000186 0.000520 -0.000168 df H 28.815706 18.881687 22.494241 -0.000017 -0.000047 0.000063 df H 25.581670 7.918170 22.162192 0.000213 -0.000183 0.000143 df H 25.629325 11.261704 22.651506 -0.000213 -0.000013 -0.000290 df H 28.501239 9.492631 22.889898 -0.000129 0.000425 0.000250 df H 26.572659 7.031563 5.944263 0.000054 -0.000016 0.000057 df H 29.156875 8.944777 4.834473 0.000000 0.000083 0.000005 df H 25.974047 10.137403 4.749940 -0.000035 0.000085 -0.000030 df H 29.917997 21.385702 4.700399 -0.000415 0.000059 0.000068 df H 27.988738 18.637091 4.264990 0.000186 -0.000256 -0.000094 df H 31.336150 18.456650 3.722289 0.000182 0.000410 0.000099 df H 24.414958 14.690220 5.572973 0.000110 -0.000226 -0.000220 df H 22.791871 16.837078 3.518984 -0.000158 0.000040 0.000370 df H 23.762521 13.801342 2.340775 -0.000300 0.000485 -0.000168 df H 17.302402 4.268431 8.017229 0.000224 0.000099 -0.000545 df H 19.511036 1.751603 8.581338 0.000353 0.000297 0.000136 df H 19.439378 3.272482 5.555292 0.000706 -0.000352 -0.000165 df H 25.112395 5.494115 18.154443 0.000032 0.000227 0.000364 df H 24.084198 2.377071 17.330922 0.000261 0.000551 -0.000362 df H 23.459481 3.571151 20.442704 -0.000155 -0.000243 -0.000385 df H 23.117193 14.723430 22.216104 0.000141 0.000827 0.000125 df H 22.188620 12.295996 24.417994 0.000450 -0.000096 -0.000753 df H 20.834336 15.377218 24.648285 -0.000382 -0.000281 0.000420 df binding energy -20.7774779Ha -565.38418eV -13038.325kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8110272Ha Electrostatic = 2.7943448Ha Exchange-correlation = 7.3197229Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3864406Ha ===================== Total DFT-D energy = -18978.9598879Ha Total Energy Binding E Time Iter Ef -18978.959888Ha -20.7774779Ha 26.3m 16 Df binding energy extrapolated to T=0K -20.7774779 Ha -565.38418 eV Evaluating last optimization step: Predicted energy change = -0.001524 Ha Actual energy change = -0.002109 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.127336 10.466338 9.351609 2 S 6.982651 11.008649 11.414589 3 Au 8.561118 10.689264 4.505870 4 S 7.431730 11.333004 2.487065 5 Au 9.418965 12.922246 6.945864 6 Au 11.664646 14.080210 8.433257 7 Au 7.027658 13.421272 5.441968 8 Au 7.564507 8.090959 6.935569 9 Au 5.407992 9.397805 8.332937 10 Au 8.431023 5.770300 5.467785 11 Au 12.166884 11.767092 7.068923 12 Au 14.144653 10.669341 8.559620 13 Au 11.663710 14.042889 5.603676 14 Au 14.263140 10.526786 5.669615 15 Au 7.116925 11.069315 6.852677 16 S 3.787654 8.146930 9.604998 17 S 16.136828 9.801415 4.334236 18 Au 12.625303 8.791062 7.135584 19 Au 10.815506 11.110046 9.431629 20 S 11.725149 12.247458 11.369013 21 Au 11.368739 10.857463 4.590677 22 S 12.213418 11.750954 2.494395 23 Au 12.612111 6.336909 8.575253 24 S 11.313516 16.250423 4.709755 25 S 11.243929 16.162404 9.555562 26 Au 10.369230 6.987129 7.018418 27 S 14.467426 5.318208 9.798927 28 Au 12.747744 6.317515 5.792259 29 S 14.721000 5.348606 4.777219 30 S 16.087522 9.703152 9.602344 31 Au 8.354728 5.742725 8.325560 32 S 6.719306 4.478193 9.539126 33 S 7.024533 4.473195 3.996814 34 S 6.742368 15.403875 4.098275 35 Au 9.920406 8.409928 9.444135 36 S 10.005002 6.874981 11.288047 37 Au 10.020951 8.375039 4.570504 38 S 10.560530 7.175978 2.563693 39 Au 6.911702 13.425955 8.251596 40 Au 5.500846 9.345859 5.500853 41 S 3.959570 8.013571 4.222314 42 S 6.610869 15.639128 9.116876 43 Au 5.282389 6.329090 9.563732 44 Au 5.514063 6.274925 4.055177 45 Au 8.919449 15.861756 9.433890 46 Au 9.044286 15.799320 4.334493 47 Au 15.248039 7.533000 9.680083 48 Au 15.389707 7.587010 4.538965 49 Au 10.895452 5.155520 3.712127 50 S 11.461579 3.045689 4.572449 51 Au 11.233338 3.115759 6.897229 52 Au 10.628215 4.908123 10.157665 53 S 10.874680 2.775602 9.184927 54 Au 13.761816 12.935864 3.845064 55 S 15.762465 13.673165 4.857680 56 Au 15.690558 13.708369 7.195723 57 Au 13.720212 12.971503 10.353595 58 S 15.863357 13.476917 9.520427 59 Au 5.401456 11.758457 3.617344 60 S 3.259298 12.141823 4.516925 61 Au 3.409281 12.282262 6.856883 62 Au 5.201471 11.908310 10.168684 63 S 3.291731 12.828796 9.132094 64 Au 9.878293 9.934596 6.959245 65 C 3.671127 8.656257 2.529399 66 C 7.702709 4.552552 2.287922 67 C 3.875043 8.693871 11.360286 68 C 7.253082 4.290757 11.286309 69 C 1.886611 11.846220 9.792402 70 C 2.891744 13.892418 4.076322 71 C 7.280413 9.714756 1.625795 72 C 7.923763 12.451810 12.054038 73 C 5.823160 15.592451 10.774808 74 C 11.650977 16.009230 11.340265 75 C 12.095055 16.472624 3.061715 76 C 6.504406 14.940925 2.336244 77 C 10.882217 12.874242 1.902949 78 C 16.062175 15.407493 4.351048 79 C 16.399494 15.087741 10.218621 80 C 12.235724 10.874346 12.469634 81 C 16.167621 10.232122 11.359264 82 C 14.120430 5.110144 11.590557 83 C 14.455888 4.740960 3.064996 84 C 15.792620 10.223911 2.579924 85 C 12.209358 7.852337 2.116018 86 C 10.158840 1.877425 4.020467 87 C 12.506780 2.154063 9.756984 88 C 11.408342 7.379521 12.349205 89 H 3.195612 7.855798 1.948372 90 H 4.595944 8.977242 2.042605 91 H 2.985859 9.508299 2.623254 92 H 6.980223 4.058158 1.625426 93 H 8.660917 4.017019 2.272705 94 H 7.865316 5.586059 1.965509 95 H 4.898574 8.644662 11.744911 96 H 3.220308 8.038210 11.948699 97 H 3.518959 9.730102 11.415199 98 H 8.118534 3.616077 11.293207 99 H 6.420422 3.837784 11.839866 100 H 7.533263 5.250457 11.733293 101 H 1.932226 11.887423 10.887634 102 H 1.926872 10.807370 9.446209 103 H 0.958920 12.320889 9.447137 104 H 1.844841 14.086968 4.341826 105 H 3.026778 14.005134 2.993766 106 H 3.554507 14.580551 4.613283 107 H 6.776756 8.974327 2.256415 108 H 8.297888 9.362825 1.412024 109 H 6.731250 9.873215 0.687904 110 H 8.243863 13.112618 11.240624 111 H 8.807752 12.055475 12.567828 112 H 7.288478 12.993005 12.765926 113 H 6.379477 14.961874 11.474658 114 H 4.809621 15.194940 10.641325 115 H 5.774634 16.622702 11.150733 116 H 11.349372 16.945727 11.827962 117 H 12.737035 15.873632 11.419871 118 H 11.141972 15.157517 11.802424 119 H 11.927538 17.513579 2.754308 120 H 11.679573 15.799023 2.306452 121 H 13.168962 16.280845 3.170665 122 H 5.532890 14.436212 2.253444 123 H 7.290318 14.266872 1.982577 124 H 6.499123 15.866247 1.745704 125 H 10.932858 12.876018 0.805897 126 H 11.029287 13.883281 2.291877 127 H 9.908873 12.496972 2.233535 128 H 15.954502 15.464793 3.260857 129 H 17.096999 15.645998 4.629638 130 H 15.368875 16.096166 4.844783 131 H 15.878856 15.927298 9.748316 132 H 17.480768 15.162376 10.045633 133 H 16.202717 15.068921 11.297479 134 H 11.330013 10.311455 12.723955 135 H 12.679504 11.303392 13.377857 136 H 12.951497 10.214171 11.970628 137 H 16.330503 11.316860 11.362455 138 H 17.022130 9.725805 11.825770 139 H 15.248615 9.991758 11.903440 140 H 13.537237 4.190115 11.727727 141 H 13.562454 5.959437 11.986661 142 H 15.082206 5.023284 12.112813 143 H 14.061646 3.720943 3.145568 144 H 15.429154 4.733372 2.558293 145 H 13.744874 5.364483 2.513560 146 H 15.831922 11.316826 2.487344 147 H 14.811003 9.862324 2.256935 148 H 16.582376 9.766839 1.969751 149 H 12.919839 7.773730 2.949090 150 H 12.060939 8.909798 1.862166 151 H 12.574584 7.303355 1.238685 152 H 9.156037 2.258757 4.242535 153 H 10.324796 0.926908 4.541048 154 H 10.286876 1.731723 2.939734 155 H 13.288907 2.907361 9.606918 156 H 12.744809 1.257892 9.171129 157 H 12.414223 1.889772 10.817813 158 H 12.233092 7.791303 11.756256 159 H 11.741712 6.506761 12.921446 160 H 11.025056 8.137273 13.043311 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000900 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.268889 Norm of Displacement of Cartesian Coordinates: 0.637616 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 56 -18978.9598879 -0.0021088 0.002316 0.138499 Step 56 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.210881E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.231573E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.138499E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.571522Ha -20.3891118Ha 1.47E-02 26.4m 1 Ef -18978.567494Ha -20.3850840Ha 1.15E-02 26.4m 2 Ef -18978.575387Ha -20.3929772Ha 2.46E-03 26.4m 3 Ef -18978.574756Ha -20.3923462Ha 1.19E-03 26.4m 4 Ef -18978.574640Ha -20.3922301Ha 7.66E-04 26.4m 5 Ef -18978.574603Ha -20.3921925Ha 4.65E-04 26.5m 6 Ef -18978.574607Ha -20.3921966Ha 9.07E-05 26.5m 7 Ef -18978.574623Ha -20.3922126Ha 4.28E-05 26.5m 8 Ef -18978.574629Ha -20.3922190Ha 2.20E-05 26.5m 9 Ef -18978.574631Ha -20.3922209Ha 1.23E-05 26.5m 10 Ef -18978.574632Ha -20.3922218Ha 6.35E-06 26.6m 11 Ef -18978.574632Ha -20.3922218Ha 2.69E-06 26.6m 12 Ef -18978.574632Ha -20.3922218Ha 1.51E-06 26.6m 13 Ef -18978.574632Ha -20.3922218Ha 8.84E-07 26.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16592Ha -4.515eV Energy of Lowest Unoccupied Molecular Orbital: -0.12028Ha -3.273eV 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 15.356488 19.775510 17.683224 0.003327 0.000607 -0.001941 df S 13.204287 20.812327 21.591757 0.001579 -0.002780 0.000626 df Au 16.167409 20.182196 8.523826 -0.001778 -0.006464 0.000134 df S 14.045689 21.378196 4.693226 0.001497 0.002472 0.000980 df Au 17.797598 24.406131 13.134278 -0.001906 0.004665 -0.000979 df Au 22.034101 26.600572 15.942770 0.004290 -0.000552 0.000683 df Au 13.288875 25.358696 10.286759 -0.002982 -0.001348 0.002500 df Au 14.307221 15.284689 13.115341 -0.005059 -0.002379 -0.000534 df Au 10.240727 17.737184 15.760605 -0.003824 -0.001811 0.000461 df Au 15.935895 10.903422 10.330815 -0.001913 -0.003190 0.000036 df Au 22.992791 22.229931 13.365570 -0.006657 -0.002778 0.000204 df Au 26.720287 20.156012 16.192560 -0.000919 0.004905 0.001655 df Au 22.038492 26.528038 10.595937 0.001169 0.000807 -0.000153 df Au 26.955801 19.877381 10.721274 0.003451 0.000589 -0.000709 df Au 13.451567 20.912745 12.958498 0.006451 -0.000609 -0.002851 df S 7.194646 15.408928 18.212161 0.000072 -0.001073 -0.000685 df S 30.499833 18.505515 8.202476 0.000353 -0.000512 -0.000496 df Au 23.856681 16.605484 13.494659 0.005434 0.000424 -0.000178 df Au 20.434952 20.991984 17.830053 0.000067 0.000116 0.000066 df S 22.156007 23.156641 21.481141 -0.000363 -0.000296 -0.000653 df Au 21.475550 20.516807 8.679742 0.001833 0.003916 0.001982 df S 23.069423 22.212194 4.719974 -0.000159 -0.001591 -0.001147 df Au 23.840213 11.975802 16.218778 0.001370 -0.001928 -0.000368 df S 21.380798 30.704020 8.917580 -0.001807 -0.000170 0.000295 df S 21.230813 30.534608 18.063004 -0.001490 -0.000200 -0.000506 df Au 19.608933 13.192907 13.270417 -0.006163 0.002632 0.000523 df S 27.370836 10.033660 18.473028 -0.000419 0.000940 0.000898 df Au 24.105957 11.927386 10.955819 -0.001099 0.000576 0.003800 df S 27.835702 10.088551 9.045313 -0.000655 0.000116 -0.001901 df S 30.379892 18.335667 18.188634 -0.001163 -0.003655 -0.001031 df Au 15.794313 10.847505 15.730895 0.004742 0.000740 0.000439 df S 12.696503 8.453342 18.020457 -0.000502 0.000719 0.000249 df S 13.277224 8.462736 7.543044 -0.000227 -0.000008 0.000561 df S 12.743712 29.100210 7.738053 0.001052 -0.000702 -0.000650 df Au 18.762459 15.890219 17.851877 -0.004151 0.000004 0.001733 df S 18.922804 13.018279 21.368833 0.000143 0.000162 -0.002482 df Au 18.931226 15.819107 8.636673 -0.000025 0.003667 -0.002345 df S 19.946733 13.558813 4.835305 0.002749 -0.001411 0.001705 df Au 13.059369 25.369056 15.595724 -0.003355 0.000936 -0.000132 df Au 10.398619 17.661223 10.416660 0.000325 0.001470 0.004993 df S 7.477068 15.143043 8.007914 0.002320 0.000234 -0.002760 df S 12.478634 29.556704 17.214315 0.002404 0.000006 -0.000371 df Au 10.023116 11.982343 18.086314 0.000631 0.000590 0.000034 df Au 10.417720 11.862424 7.673915 -0.000379 -0.000449 -0.000045 df Au 16.839774 29.972012 17.823065 -0.000599 0.000973 0.000213 df Au 17.092847 29.852313 8.203415 -0.000112 0.000110 -0.000276 df Au 28.813953 14.227432 18.288963 0.000170 0.000048 -0.000697 df Au 29.096112 14.319160 8.593091 -0.000083 0.000138 0.000595 df Au 20.595385 9.744528 7.006709 -0.003783 -0.001604 -0.001288 df S 21.672664 5.756763 8.630399 -0.001470 0.001610 0.000132 df Au 21.218224 5.922112 13.019691 0.005641 -0.001552 0.000479 df Au 20.079890 9.309291 19.199156 0.001417 -0.000040 0.000984 df S 20.521688 5.284418 17.339002 -0.002814 0.000804 -0.000189 df Au 26.003499 24.437110 7.275251 0.000406 0.000132 -0.000727 df S 29.787486 25.826664 9.183427 -0.002126 -0.001876 0.000807 df Au 29.659029 25.899129 13.602724 0.004463 0.003134 -0.000328 df Au 25.940988 24.516161 19.577270 0.001212 -0.000131 0.002560 df S 29.989281 25.493497 18.001789 -0.002288 -0.001798 -0.001679 df Au 10.210294 22.221256 6.819584 0.000338 0.004595 -0.002035 df S 6.162503 22.989466 8.504713 0.001350 -0.001122 0.000410 df Au 6.434946 23.260411 12.927179 -0.003959 -0.001971 0.000445 df Au 9.813340 22.512498 19.259199 -0.001544 0.001377 0.004007 df S 6.226952 24.244314 17.238720 0.001281 0.001825 -0.001301 df Au 18.671886 18.766287 13.158077 0.002630 -0.001659 -0.002752 df C 6.908682 16.355783 4.812739 0.000244 -0.000448 -0.000247 df C 14.555343 8.624095 4.312567 0.000381 0.000027 -0.000110 df C 7.394640 16.442050 21.527151 -0.000073 -0.000020 0.000022 df C 13.718115 8.096050 21.318983 0.000255 -0.000039 -0.000471 df C 3.561905 22.365887 18.436077 0.000193 0.000856 -0.000072 df C 5.475370 26.294482 7.666060 -0.001400 -0.000222 -0.000092 df C 13.732682 18.322635 3.064936 -0.000068 -0.000780 -0.000036 df C 14.961555 23.557570 22.788835 -0.000422 0.000629 0.000306 df C 10.989965 29.484534 20.347933 -0.000007 -0.000026 -0.000081 df C 22.003190 30.245082 21.434805 0.000133 -0.000413 0.000143 df C 22.854799 31.121760 5.800957 -0.000324 -0.000238 -0.000065 df C 12.317471 28.217914 4.406707 -0.000431 -0.000301 -0.000049 df C 20.544670 24.332027 3.619752 -0.000395 0.000226 0.000565 df C 30.337043 29.107706 8.231749 0.000769 -0.000813 -0.000074 df C 30.987624 28.546655 19.315669 0.000650 0.000451 0.000833 df C 23.125436 20.580992 23.587539 0.000629 -0.000756 -0.000484 df C 30.465402 19.315601 21.518551 -0.000419 0.000107 0.000053 df C 26.712507 9.599076 21.853919 0.000159 0.000483 -0.000302 df C 27.335765 8.942610 5.809401 0.000216 -0.000125 0.000218 df C 29.850854 19.300524 4.886139 -0.000256 0.000195 -0.000181 df C 23.046033 14.845412 3.949921 0.000345 0.000631 -0.000036 df C 19.213439 3.549601 7.589531 0.000152 -0.000028 0.000518 df C 23.591122 4.077114 18.418801 0.000374 0.000158 -0.000238 df C 21.640706 13.972088 23.291339 0.000770 -0.000477 0.000288 df H 5.998439 14.843980 3.723432 0.000030 -0.000122 0.000008 df H 8.649693 16.958523 3.878305 -0.000310 -0.000080 0.000214 df H 5.618684 17.968999 4.999241 -0.000228 -0.000037 0.000009 df H 13.183126 7.704102 3.057523 0.000063 -0.000192 0.000020 df H 16.359740 7.601148 4.278148 0.000082 0.000195 0.000140 df H 14.872975 10.578581 3.713620 -0.000205 -0.000211 -0.000108 df H 9.337358 16.356166 22.231020 -0.000140 -0.000368 0.000095 df H 6.176788 15.195356 22.652468 0.000067 0.000156 0.000157 df H 6.713719 18.397998 21.637943 0.000099 0.000244 -0.000021 df H 15.339593 6.803731 21.327046 0.000060 0.000207 -0.000014 df H 12.143306 7.262024 22.380631 0.000354 -0.000077 0.000143 df H 14.272625 9.904854 22.157809 -0.000001 0.000280 0.000188 df H 3.602622 22.443755 20.506832 0.000178 -0.000252 -0.000079 df H 3.675968 20.402130 17.788262 -0.000569 0.000017 -0.000504 df H 1.811776 23.238344 17.744518 -0.000232 0.000048 0.000504 df H 3.511216 26.677938 8.208943 -0.000053 -0.000178 -0.000259 df H 5.687700 26.496267 5.613798 0.000776 0.000379 0.000219 df H 6.758669 27.592383 8.646650 -0.000069 0.000299 0.000901 df H 12.791805 16.925017 4.266532 -0.000480 0.000363 -0.000456 df H 15.649561 17.656908 2.635124 -0.000007 -0.000205 0.000093 df H 12.673606 18.627853 1.305904 0.000109 0.000234 -0.000494 df H 15.536763 24.820200 21.251380 -0.000007 -0.000048 -0.000040 df H 16.652263 22.825192 23.737469 -0.000546 -0.000171 0.000012 df H 13.763170 24.555438 24.153828 -0.000073 -0.000078 -0.000486 df H 12.034617 28.290868 21.673742 -0.000068 0.000173 -0.000018 df H 9.070497 28.743177 20.099005 -0.000038 -0.000291 -0.000019 df H 10.911138 31.434000 21.053236 -0.000236 0.000026 -0.000068 df H 21.416406 32.007019 22.361053 -0.000070 0.000272 -0.000094 df H 24.058391 30.009280 21.581475 -0.000126 -0.000229 -0.000163 df H 21.059495 28.622618 22.303304 -0.000240 0.000513 -0.000079 df H 22.533139 33.086648 5.215437 -0.000081 0.000095 -0.000106 df H 22.073242 29.843617 4.376609 -0.000113 0.000310 0.000006 df H 24.885390 30.764766 6.005861 -0.000041 -0.000145 -0.000125 df H 10.479512 27.269923 4.239089 -0.000080 -0.000161 0.000138 df H 13.803593 26.937057 3.754297 -0.000017 0.000146 0.000037 df H 12.322337 29.963043 3.285065 -0.000360 0.000029 -0.000217 df H 20.655575 24.375204 1.547564 -0.000203 -0.000482 -0.000188 df H 20.797543 26.227532 4.391474 0.000588 -0.000232 -0.000794 df H 18.709208 23.587923 4.217983 0.000079 0.000387 0.000406 df H 30.151388 29.215862 6.169690 0.000069 -0.000281 0.000049 df H 32.281444 29.580985 8.778002 0.000454 -0.000693 -0.000319 df H 29.002532 30.394446 9.150810 0.000656 -0.000425 0.000527 df H 29.970961 30.121160 18.443730 0.000870 -0.000568 -0.000366 df H 33.023712 28.710986 18.959711 0.000387 -0.000899 0.000693 df H 30.645144 28.496451 21.358870 0.000096 -0.000539 0.000064 df H 21.411807 19.538249 24.104840 -0.000282 -0.000678 -0.000316 df H 23.993579 21.412084 25.278802 -0.000246 0.000274 0.000272 df H 24.455831 19.311661 22.644369 0.000172 0.000726 0.000502 df H 30.773237 21.365550 21.543442 -0.000360 0.000179 0.000102 df H 32.060625 18.352577 22.429053 -0.000159 0.000546 -0.000096 df H 28.708402 18.856788 22.508376 0.000118 -0.000004 0.000108 df H 25.598168 7.865466 22.092022 -0.000025 -0.000175 0.000220 df H 25.663718 11.200550 22.616965 -0.000150 -0.000071 -0.000448 df H 28.525151 9.416533 22.846552 -0.000226 0.000559 0.000457 df H 26.587163 7.016374 5.959989 0.000043 0.000010 0.000068 df H 29.175572 8.925790 4.852920 0.000017 0.000084 -0.000011 df H 25.994728 10.123561 4.766713 -0.000043 0.000099 -0.000050 df H 29.947990 21.364390 4.705818 -0.000313 0.000073 0.000089 df H 27.987441 18.635584 4.281253 0.000237 -0.000251 -0.000083 df H 31.332124 18.417329 3.733677 0.000213 0.000377 0.000169 df H 24.399513 14.728462 5.517082 0.000033 -0.000400 -0.000191 df H 22.743736 16.832917 3.437918 -0.000399 -0.000030 -0.000032 df H 23.728555 13.786355 2.302298 -0.000474 0.000470 -0.000275 df H 17.317801 4.257692 8.026769 0.000216 0.000035 -0.000500 df H 19.540471 1.746381 8.555296 0.000402 0.000331 -0.000092 df H 19.441725 3.288724 5.543489 0.000744 -0.000456 -0.000183 df H 25.090677 5.473829 18.113484 0.000096 0.000179 0.000273 df H 24.009902 2.364919 17.327928 0.000243 0.000564 -0.000284 df H 23.416924 3.600966 20.428679 -0.000223 -0.000183 -0.000477 df H 23.188329 14.695787 22.119506 0.000262 0.000957 0.000021 df H 22.260639 12.337621 24.400927 0.000226 -0.000073 -0.000680 df H 20.972835 15.448647 24.582708 -0.000421 -0.000012 0.000420 df binding energy -20.7789761Ha -565.42495eV -13039.265kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8260683Ha Electrostatic = 2.8102593Ha Exchange-correlation = 7.3176649Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3867543Ha ===================== Total DFT-D energy = -18978.9613862Ha Total Energy Binding E Time Iter Ef -18978.961386Ha -20.7789761Ha 26.7m 15 Df binding energy extrapolated to T=0K -20.7789761 Ha -565.42495 eV Evaluating last optimization step: Predicted energy change = -0.000900 Ha Actual energy change = -0.001498 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.126303 10.464749 9.357559 2 S 6.987408 11.013409 11.425866 3 Au 8.555424 10.679958 4.510614 4 S 7.432658 11.312854 2.483548 5 Au 9.418083 12.915168 6.950361 6 Au 11.659944 14.076417 8.436551 7 Au 7.032170 13.419244 5.443518 8 Au 7.571055 8.088309 6.940340 9 Au 5.419159 9.386114 8.340153 10 Au 8.432912 5.769842 5.466832 11 Au 12.167261 11.763573 7.072755 12 Au 14.139767 10.666102 8.568734 13 Au 11.662268 14.038033 5.607128 14 Au 14.264396 10.518657 5.673454 15 Au 7.118263 11.066548 6.857342 16 S 3.807243 8.154053 9.637461 17 S 16.139817 9.792697 4.340564 18 Au 12.624412 8.787244 7.141066 19 Au 10.813711 11.108479 9.435257 20 S 11.724454 12.253967 11.367330 21 Au 11.364371 10.857027 4.593122 22 S 12.207813 11.754187 2.497703 23 Au 12.615697 6.337321 8.582608 24 S 11.314231 16.247868 4.718980 25 S 11.234862 16.158219 9.558530 26 Au 10.376600 6.981386 7.022402 27 S 14.484022 5.309584 9.775505 28 Au 12.756323 6.311701 5.797570 29 S 14.730019 5.338632 4.786574 30 S 16.076346 9.702817 9.625011 31 Au 8.357990 5.740252 8.324431 32 S 6.718700 4.473316 9.536015 33 S 7.026004 4.478287 3.991607 34 S 6.743682 15.399168 4.094802 35 Au 9.928665 8.408742 9.446807 36 S 10.013517 6.888977 11.307899 37 Au 10.017973 8.371111 4.570330 38 S 10.555357 7.175015 2.558733 39 Au 6.910721 13.424726 8.252902 40 Au 5.502712 9.345917 5.512259 41 S 3.956694 8.013354 4.237606 42 S 6.603409 15.640734 9.109423 43 Au 5.304005 6.340783 9.570865 44 Au 5.512820 6.277324 4.060861 45 Au 8.911225 15.860506 9.431560 46 Au 9.045145 15.797164 4.341060 47 Au 15.247687 7.528833 9.678103 48 Au 15.396999 7.577373 4.547268 49 Au 10.898609 5.156582 3.707791 50 S 11.468680 3.046348 4.567011 51 Au 11.228200 3.133847 6.889724 52 Au 10.625820 4.926265 10.159756 53 S 10.859610 2.796394 9.175405 54 Au 13.760459 12.931562 3.849897 55 S 15.762859 13.666882 4.859660 56 Au 15.694882 13.705229 7.198251 57 Au 13.727380 12.973394 10.359845 58 S 15.869644 13.490578 9.526136 59 Au 5.403055 11.758982 3.608768 60 S 3.261056 12.165501 4.500501 61 Au 3.405227 12.308879 6.840768 62 Au 5.192996 11.913101 10.191529 63 S 3.295161 12.829539 9.122338 64 Au 9.880736 9.930691 6.962955 65 C 3.655917 8.655108 2.546792 66 C 7.702356 4.563675 2.282112 67 C 3.913075 8.700758 11.391678 68 C 7.259314 4.284245 11.281520 69 C 1.884879 11.835518 9.755952 70 C 2.897441 13.914441 4.056704 71 C 7.267022 9.695921 1.621894 72 C 7.917314 12.466129 12.059332 73 C 5.815639 15.602543 10.767663 74 C 11.643587 16.005008 11.342810 75 C 12.094239 16.468926 3.069734 76 C 6.518125 14.932277 2.331929 77 C 10.871771 12.875954 1.915490 78 C 16.053672 15.403135 4.356054 79 C 16.397945 15.106239 10.221412 80 C 12.237454 10.890992 12.481988 81 C 16.121596 10.221376 11.387127 82 C 14.135650 5.079612 11.564596 83 C 14.465464 4.732226 3.074202 84 C 15.796392 10.213398 2.585634 85 C 12.195435 7.855853 2.090208 86 C 10.167314 1.878368 4.016207 87 C 12.483884 2.157516 9.746810 88 C 11.451769 7.393710 12.325246 89 H 3.174237 7.855096 1.970356 90 H 4.577220 8.974064 2.052311 91 H 2.973279 9.508785 2.645484 92 H 6.976210 4.076835 1.617972 93 H 8.657202 4.022355 2.263898 94 H 7.870439 5.597944 1.965163 95 H 4.941117 8.655310 11.764149 96 H 3.268615 8.041036 11.987170 97 H 3.552747 9.735801 11.450306 98 H 8.117363 3.600380 11.285787 99 H 6.425961 3.842898 11.843320 100 H 7.552748 5.241423 11.725407 101 H 1.906425 11.876724 10.851748 102 H 1.945239 10.796342 9.413143 103 H 0.958750 12.297202 9.389995 104 H 1.858055 14.117357 4.343985 105 H 3.009801 14.021221 2.970694 106 H 3.576534 14.601260 4.575610 107 H 6.769132 8.956333 2.257752 108 H 8.281391 9.343633 1.394447 109 H 6.706584 9.857435 0.691054 110 H 8.221701 13.134284 11.245746 111 H 8.811998 12.078571 12.561328 112 H 7.283156 12.994178 12.781655 113 H 6.368445 14.970883 11.469250 114 H 4.799900 15.210234 10.635935 115 H 5.773926 16.634156 11.140893 116 H 11.333074 16.937385 11.832959 117 H 12.731152 15.880227 11.420425 118 H 11.144205 15.146437 11.802400 119 H 11.924024 17.508700 2.759890 120 H 11.680657 15.792562 2.316002 121 H 13.168781 16.280013 3.178165 122 H 5.545519 14.430622 2.243229 123 H 7.304547 14.254476 1.986689 124 H 6.520700 15.855760 1.738382 125 H 10.930460 12.898803 0.818936 126 H 11.005586 13.879012 2.323868 127 H 9.900486 12.482191 2.232061 128 H 15.955427 15.460369 3.264859 129 H 17.082605 15.653583 4.645119 130 H 15.347479 16.084048 4.842400 131 H 15.859950 15.939431 9.760002 132 H 17.475396 15.193199 10.033047 133 H 16.216712 15.079672 11.302627 134 H 11.330641 10.339196 12.755732 135 H 12.696855 11.330787 13.376966 136 H 12.941469 10.219291 11.982884 137 H 16.284495 11.306162 11.400298 138 H 16.965752 9.711766 11.868944 139 H 15.191832 9.978582 11.910919 140 H 13.545967 4.162226 11.690594 141 H 13.580655 5.927076 11.968382 142 H 15.094860 4.983015 12.089875 143 H 14.069321 3.712905 3.153890 144 H 15.439048 4.723325 2.568055 145 H 13.755818 5.357158 2.522436 146 H 15.847794 11.305548 2.490211 147 H 14.810316 9.861527 2.265542 148 H 16.580246 9.746031 1.975777 149 H 12.911666 7.793966 2.919514 150 H 12.035467 8.907596 1.819268 151 H 12.556611 7.295425 1.218324 152 H 9.164186 2.253074 4.247583 153 H 10.340372 0.924145 4.527268 154 H 10.288118 1.740318 2.933488 155 H 13.277414 2.896626 9.585243 156 H 12.705493 1.251461 9.169545 157 H 12.391703 1.905549 10.810391 158 H 12.270735 7.776676 11.705138 159 H 11.779823 6.528788 12.912415 160 H 11.098346 8.175072 13.008609 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001592 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.396283 Norm of Displacement of Cartesian Coordinates: 0.835321 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 57 -18978.9613862 -0.0014982 0.003049 0.186104 Step 57 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.149824E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.304862E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.186104E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.570328Ha -20.3879183Ha 1.48E-02 26.9m 1 Ef -18978.569158Ha -20.3867477Ha 1.15E-02 26.9m 2 Ef -18978.577037Ha -20.3946271Ha 2.46E-03 26.9m 3 Ef -18978.576426Ha -20.3940156Ha 1.21E-03 26.9m 4 Ef -18978.576306Ha -20.3938963Ha 7.55E-04 27.0m 5 Ef -18978.576272Ha -20.3938617Ha 4.49E-04 27.0m 6 Ef -18978.576279Ha -20.3938692Ha 9.16E-05 27.0m 7 Ef -18978.576295Ha -20.3938849Ha 4.22E-05 27.0m 8 Ef -18978.576300Ha -20.3938900Ha 2.11E-05 27.0m 9 Ef -18978.576302Ha -20.3938918Ha 1.18E-05 27.1m 10 Ef -18978.576303Ha -20.3938926Ha 6.28E-06 27.1m 11 Ef -18978.576303Ha -20.3938930Ha 2.62E-06 27.1m 12 Ef -18978.576303Ha -20.3938931Ha 1.40E-06 27.1m 13 Ef -18978.576303Ha -20.3938932Ha 8.27E-07 27.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16615Ha -4.521eV Energy of Lowest Unoccupied Molecular Orbital: -0.12034Ha -3.275eV 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 15.351546 19.775480 17.695577 0.003122 0.001044 -0.002322 df S 13.225155 20.834632 21.617464 0.001972 -0.003181 0.001217 df Au 16.151500 20.156083 8.534085 -0.001779 -0.006598 0.000559 df S 14.046338 21.321226 4.684304 0.001799 0.002228 0.000751 df Au 17.795214 24.387535 13.143269 -0.002048 0.004462 -0.000996 df Au 22.020886 26.590735 15.948700 0.004215 -0.000612 0.000620 df Au 13.303952 25.354530 10.283578 -0.002774 -0.001155 0.002596 df Au 14.323415 15.281423 13.124146 -0.005084 -0.002316 -0.000183 df Au 10.267725 17.708058 15.775060 -0.003727 -0.002424 -0.000172 df Au 15.937859 10.907261 10.322837 -0.002225 -0.003344 -0.000140 df Au 22.994084 22.220201 13.373577 -0.006579 -0.002689 0.000425 df Au 26.705663 20.146925 16.216155 -0.001008 0.005051 0.001763 df Au 22.036364 26.514147 10.602099 0.001230 0.000734 -0.000362 df Au 26.954708 19.861216 10.735983 0.003486 0.000406 -0.000866 df Au 13.454386 20.908688 12.966656 0.005997 -0.001259 -0.003312 df S 7.240604 15.429682 18.288118 0.000693 -0.001175 -0.000306 df S 30.502136 18.492775 8.220757 0.000377 -0.000566 -0.000438 df Au 23.851461 16.596303 13.508201 0.005095 0.000280 -0.000057 df Au 20.426135 20.991535 17.838393 -0.000360 -0.000068 0.000058 df S 22.146133 23.177971 21.475792 -0.000675 -0.000335 -0.000981 df Au 21.462833 20.514160 8.683756 0.001831 0.003895 0.001864 df S 23.053052 22.217689 4.725248 -0.000063 -0.001268 -0.001157 df Au 23.848901 11.979362 16.237289 0.001327 -0.001564 0.000500 df S 21.387163 30.696834 8.939454 -0.001792 -0.000175 0.000463 df S 21.205588 30.524644 18.066210 -0.001689 -0.000285 -0.000433 df Au 19.626250 13.179029 13.277983 -0.005493 0.002468 0.000985 df S 27.409048 10.009143 18.411492 0.000233 0.001496 0.000236 df Au 24.124169 11.915294 10.963142 -0.000955 0.000437 0.003539 df S 27.854878 10.070778 9.059238 -0.000537 -0.000006 -0.001942 df S 30.349724 18.333776 18.247437 -0.001263 -0.003920 -0.001165 df Au 15.797266 10.843302 15.722132 0.005030 0.001098 0.000009 df S 12.689113 8.440108 18.004817 -0.000935 0.000380 0.000434 df S 13.278512 8.483785 7.521030 -0.000234 0.000057 0.000570 df S 12.753277 29.087225 7.718457 0.000777 -0.000597 -0.000660 df Au 18.782577 15.889370 17.856364 -0.003392 0.000019 0.001548 df S 18.942672 13.060830 21.422934 -0.001356 0.000053 -0.001574 df Au 18.924144 15.808291 8.636501 -0.000520 0.004151 -0.002539 df S 19.942390 13.557497 4.826108 0.003177 -0.001442 0.001483 df Au 13.055827 25.368111 15.595395 -0.003276 0.000870 -0.000083 df Au 10.402515 17.667246 10.441338 0.000960 0.001922 0.005767 df S 7.468127 15.150602 8.042328 0.002178 0.000248 -0.002950 df S 12.456198 29.563310 17.188692 0.002392 0.000017 -0.000396 df Au 10.063143 12.004602 18.097352 0.000827 0.001201 -0.000394 df Au 10.413903 11.878169 7.679052 -0.000355 -0.000444 0.000012 df Au 16.816230 29.970081 17.812810 -0.000585 0.001012 0.000191 df Au 17.099719 29.847263 8.217174 0.000001 0.000119 -0.000272 df Au 28.814757 14.213556 18.286394 -0.000125 -0.000140 -0.000832 df Au 29.106652 14.304177 8.609006 -0.000046 0.000103 0.000537 df Au 20.610585 9.746271 6.994716 -0.003834 -0.001541 -0.001346 df S 21.688045 5.757623 8.621725 -0.001452 0.001047 0.000125 df Au 21.198909 5.964488 13.005342 0.005440 -0.001286 0.000629 df Au 20.060864 9.355528 19.213771 0.001546 0.000009 0.000735 df S 20.481282 5.339738 17.321383 -0.002575 0.000597 -0.000500 df Au 25.995418 24.424547 7.284937 0.000363 0.000098 -0.000490 df S 29.783916 25.810583 9.183368 -0.002226 -0.001923 0.000572 df Au 29.658639 25.882832 13.603245 0.004462 0.003074 -0.000644 df Au 25.942573 24.523058 19.578915 0.001228 -0.000160 0.002614 df S 29.993890 25.506292 18.007269 -0.002075 -0.001533 -0.001695 df Au 10.220247 22.207569 6.812115 0.000341 0.004420 -0.001795 df S 6.173019 23.023201 8.477260 0.001327 -0.000836 0.000206 df Au 6.437989 23.299500 12.898589 -0.004427 -0.001438 0.000341 df Au 9.823054 22.517486 19.277472 -0.001847 0.001435 0.004642 df S 6.243486 24.230063 17.220764 0.001653 0.001656 -0.002092 df Au 18.677729 18.757502 13.165729 0.002821 -0.001508 -0.002539 df C 6.872188 16.367658 4.854490 0.000148 -0.000557 -0.000162 df C 14.553777 8.664193 4.290338 0.000378 0.000001 -0.000233 df C 7.488495 16.458908 21.600220 -0.000116 0.000106 0.000103 df C 13.709145 8.063541 21.303037 0.000049 0.000102 -0.000485 df C 3.581664 22.329938 18.394907 -0.000329 0.001186 0.000026 df C 5.510885 26.323831 7.617100 -0.001145 -0.000531 0.000052 df C 13.706595 18.259283 3.074619 -0.000162 -0.000825 -0.000195 df C 14.977464 23.597268 22.780856 -0.000974 0.000996 -0.000054 df C 10.961564 29.512626 20.320188 -0.000024 0.000016 -0.000072 df C 21.974962 30.240829 21.439005 0.000160 -0.000321 0.000259 df C 22.858386 31.112756 5.820568 -0.000288 -0.000221 -0.000066 df C 12.368589 28.193184 4.384672 -0.000388 -0.000135 -0.000310 df C 20.519108 24.337623 3.648602 -0.000383 -0.000015 0.000682 df C 30.305291 29.100341 8.247726 0.001077 -0.001187 0.000050 df C 30.962490 28.577901 19.302193 0.000765 0.000884 0.001129 df C 23.106164 20.629568 23.623221 0.000337 -0.001398 0.000324 df C 30.357908 19.284425 21.588438 -0.000843 0.000110 0.000113 df C 26.759914 9.509213 21.786689 0.000244 -0.000125 -0.000416 df C 27.352918 8.934498 5.820804 0.000200 -0.000121 0.000366 df C 29.851177 19.289827 4.905225 -0.000412 0.000303 -0.000150 df C 23.028909 14.854325 3.919629 0.000186 0.000740 0.000003 df C 19.218993 3.564098 7.584415 0.000581 0.000412 0.000798 df C 23.537819 4.102019 18.396508 -0.000148 0.000285 -0.000077 df C 21.743842 14.003192 23.235861 0.000803 0.000119 -0.000153 df H 5.946539 14.859237 3.773503 -0.000034 -0.000110 0.000034 df H 8.605791 16.965318 3.902718 -0.000283 -0.000063 0.000173 df H 5.590096 17.985351 5.054582 -0.000156 0.000010 0.000015 df H 13.171819 7.768058 3.028776 0.000016 -0.000201 0.000013 df H 16.348041 7.624065 4.245912 0.000109 0.000155 0.000163 df H 14.888574 10.621523 3.710003 -0.000200 -0.000168 -0.000101 df H 9.442273 16.381519 22.273405 -0.000192 -0.000467 0.000096 df H 6.294513 15.201285 22.739747 0.000040 -0.000017 0.000147 df H 6.798165 18.411386 21.722931 0.000096 0.000381 -0.000115 df H 15.310420 6.746592 21.309255 0.000153 0.000244 0.000025 df H 12.123066 7.255898 22.368736 0.000345 -0.000086 0.000275 df H 14.292577 9.861851 22.144049 0.000025 0.000104 0.000237 df H 3.583481 22.429998 20.465039 0.000144 -0.000414 -0.000183 df H 3.742675 20.360388 17.775306 -0.000352 0.000144 -0.000268 df H 1.831825 23.164846 17.658721 -0.000202 -0.000247 0.000416 df H 3.571449 26.745492 8.216683 -0.000178 -0.000281 -0.000222 df H 5.658199 26.496796 5.555933 0.000528 0.000345 0.000102 df H 6.844591 27.615574 8.538067 0.000075 0.000392 0.000811 df H 12.795348 16.863976 4.301823 -0.000453 0.000431 -0.000389 df H 15.617078 17.601396 2.606681 -0.000054 -0.000072 0.000061 df H 12.609158 18.554620 1.337479 0.000120 0.000163 -0.000547 df H 15.519531 24.863036 21.233210 0.000270 -0.000120 -0.000052 df H 16.692604 22.882755 23.700660 -0.000426 -0.000160 0.000079 df H 13.794265 24.582492 24.168134 0.000030 -0.000236 -0.000265 df H 11.993279 28.313961 21.651710 -0.000101 0.000200 -0.000026 df H 9.036006 28.787664 20.071160 -0.000014 -0.000270 0.000014 df H 10.901007 31.465181 21.019079 -0.000164 0.000036 -0.000042 df H 21.361684 31.992255 22.367932 -0.000098 0.000275 -0.000077 df H 24.033481 30.035797 21.587462 -0.000123 -0.000206 -0.000211 df H 21.055915 28.600909 22.301251 -0.000152 0.000394 -0.000132 df H 22.528787 33.074494 5.229541 -0.000075 0.000074 -0.000100 df H 22.082616 29.826482 4.400167 -0.000123 0.000287 -0.000026 df H 24.890448 30.764524 6.025421 -0.000042 -0.000149 -0.000125 df H 10.528489 27.253511 4.194692 -0.000083 -0.000172 0.000184 df H 13.857022 26.902367 3.757158 -0.000042 0.000065 0.000129 df H 12.397935 29.933965 3.256889 -0.000323 0.000036 -0.000189 df H 20.655305 24.443890 1.579998 -0.000340 -0.000387 -0.000194 df H 20.734188 26.213841 4.478157 0.000537 -0.000160 -0.000921 df H 18.688015 23.550425 4.202322 0.000270 0.000386 0.000441 df H 30.150288 29.211535 6.183130 -0.000050 -0.000195 0.000061 df H 32.232029 29.604249 8.827474 0.000344 -0.000494 -0.000224 df H 28.934772 30.364435 9.145335 0.000569 -0.000383 0.000372 df H 29.896007 30.129977 18.450793 0.000814 -0.000768 -0.000399 df H 32.986525 28.781338 18.904045 0.000278 -0.000963 0.000637 df H 30.661368 28.516424 21.351205 0.000207 -0.000617 -0.000036 df H 21.381742 19.633047 24.191055 0.000091 -0.000449 -0.000439 df H 24.019286 21.482169 25.278731 -0.000115 0.000323 -0.000045 df H 24.394735 19.316701 22.683248 0.000158 0.000786 0.000474 df H 30.669646 21.333651 21.638473 -0.000309 0.000247 0.000095 df H 31.925837 18.307490 22.531987 -0.000013 0.000393 0.000119 df H 28.574951 18.822564 22.527987 0.000191 0.000034 0.000059 df H 25.627780 7.784063 21.992876 -0.000220 -0.000043 0.000271 df H 25.726493 11.103683 22.585865 -0.000183 -0.000070 -0.000505 df H 28.572634 9.291043 22.771920 -0.000220 0.000732 0.000599 df H 26.600452 7.009421 5.965071 0.000032 0.000077 0.000050 df H 29.192613 8.917054 4.863925 0.000036 0.000085 -0.000022 df H 26.013968 10.120805 4.781470 -0.000038 0.000098 -0.000053 df H 29.982956 21.351340 4.720078 -0.000137 0.000082 0.000059 df H 27.973457 18.655550 4.311022 0.000237 -0.000219 -0.000084 df H 31.311443 18.379170 3.747523 0.000175 0.000272 0.000204 df H 24.379928 14.778674 5.490830 -0.000039 -0.000492 -0.000091 df H 22.708319 16.828512 3.366998 -0.000533 0.000002 -0.000364 df H 23.722287 13.768648 2.293566 -0.000502 0.000390 -0.000353 df H 17.328006 4.265973 8.051024 0.000188 -0.000038 -0.000443 df H 19.553780 1.747903 8.523101 0.000288 0.000287 -0.000235 df H 19.421287 3.326446 5.532664 0.000720 -0.000512 -0.000172 df H 25.058282 5.467705 18.052648 0.000232 0.000277 0.000156 df H 23.918735 2.363930 17.331613 0.000439 0.000525 -0.000393 df H 23.376758 3.662240 20.415488 -0.000154 -0.000194 -0.000476 df H 23.278550 14.638006 21.997841 0.000491 0.000813 -0.000001 df H 22.343185 12.392121 24.391294 -0.000007 -0.000009 -0.000285 df H 21.158938 15.543945 24.489619 0.000175 -0.000245 0.000347 df binding energy -20.7812212Ha -565.48604eV -13040.674kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9203658Ha Electrostatic = 2.9026648Ha Exchange-correlation = 7.3178854Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3873279Ha ===================== Total DFT-D energy = -18978.9636313Ha Total Energy Binding E Time Iter Ef -18978.963631Ha -20.7812212Ha 27.2m 15 Df binding energy extrapolated to T=0K -20.7812212 Ha -565.48604 eV Evaluating last optimization step: Predicted energy change = -0.001592 Ha Actual energy change = -0.002245 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.123688 10.464733 9.364096 2 S 6.998451 11.025212 11.439469 3 Au 8.547006 10.666140 4.516044 4 S 7.433002 11.282707 2.478827 5 Au 9.416822 12.905328 6.955119 6 Au 11.652951 14.071211 8.439689 7 Au 7.040148 13.417039 5.441835 8 Au 7.579625 8.086581 6.944999 9 Au 5.433446 9.370701 8.347803 10 Au 8.433952 5.771874 5.462610 11 Au 12.167945 11.758424 7.076992 12 Au 14.132028 10.661294 8.581220 13 Au 11.661142 14.030682 5.610389 14 Au 14.263817 10.510103 5.681238 15 Au 7.119754 11.064401 6.861659 16 S 3.831563 8.165036 9.677655 17 S 16.141036 9.785955 4.350237 18 Au 12.621650 8.782385 7.148232 19 Au 10.809045 11.108242 9.439671 20 S 11.719229 12.265254 11.364499 21 Au 11.357642 10.855626 4.595246 22 S 12.199150 11.757094 2.500494 23 Au 12.620295 6.339205 8.592403 24 S 11.317599 16.244065 4.730555 25 S 11.221514 16.152946 9.560227 26 Au 10.385764 6.974042 7.026406 27 S 14.504243 5.296610 9.742942 28 Au 12.765961 6.305302 5.801445 29 S 14.740167 5.329226 4.793942 30 S 16.060382 9.701817 9.656128 31 Au 8.359553 5.738028 8.319794 32 S 6.714789 4.466313 9.527739 33 S 7.026686 4.489426 3.979958 34 S 6.748743 15.392297 4.084432 35 Au 9.939311 8.408293 9.449181 36 S 10.024030 6.911494 11.336529 37 Au 10.014226 8.365387 4.570239 38 S 10.553058 7.174318 2.553866 39 Au 6.908846 13.424226 8.252727 40 Au 5.504774 9.349104 5.525318 41 S 3.951963 8.017353 4.255817 42 S 6.591536 15.644230 9.095864 43 Au 5.325186 6.352562 9.576706 44 Au 5.510800 6.285656 4.063579 45 Au 8.898766 15.859484 9.426133 46 Au 9.048782 15.794491 4.348341 47 Au 15.248113 7.521490 9.676743 48 Au 15.402577 7.569444 4.555690 49 Au 10.906652 5.157505 3.701444 50 S 11.476819 3.046803 4.562421 51 Au 11.217979 3.156271 6.882131 52 Au 10.615752 4.950732 10.167490 53 S 10.838228 2.825668 9.166081 54 Au 13.756183 12.924913 3.855023 55 S 15.760970 13.658372 4.859629 56 Au 15.694676 13.696605 7.198527 57 Au 13.728219 12.977044 10.360715 58 S 15.872083 13.497348 9.529037 59 Au 5.408322 11.751739 3.604816 60 S 3.266621 12.183353 4.485973 61 Au 3.406837 12.329565 6.825639 62 Au 5.198136 11.915741 10.201199 63 S 3.303911 12.821997 9.112836 64 Au 9.883828 9.926043 6.967004 65 C 3.636605 8.661392 2.568886 66 C 7.701527 4.584894 2.270349 67 C 3.962741 8.709679 11.430344 68 C 7.254567 4.267042 11.273082 69 C 1.895335 11.816495 9.734165 70 C 2.916235 13.929972 4.030795 71 C 7.253218 9.662397 1.627018 72 C 7.925732 12.487137 12.055110 73 C 5.800610 15.617409 10.752980 74 C 11.628649 16.002758 11.345033 75 C 12.096137 16.464162 3.080112 76 C 6.545176 14.919191 2.320269 77 C 10.858244 12.878915 1.930757 78 C 16.036870 15.399237 4.364509 79 C 16.384644 15.122774 10.214281 80 C 12.227255 10.916697 12.500870 81 C 16.064713 10.204878 11.424109 82 C 14.160737 5.032059 11.529020 83 C 14.474541 4.727933 3.080237 84 C 15.796563 10.207737 2.595733 85 C 12.186374 7.860570 2.074178 86 C 10.170253 1.886039 4.013500 87 C 12.455677 2.170695 9.735013 88 C 11.506346 7.410170 12.295888 89 H 3.146773 7.863170 1.996852 90 H 4.553989 8.977660 2.065230 91 H 2.958152 9.517438 2.674770 92 H 6.970227 4.110679 1.602759 93 H 8.651011 4.034482 2.246840 94 H 7.878694 5.620668 1.963249 95 H 4.996636 8.668726 11.786578 96 H 3.330913 8.044173 12.033356 97 H 3.597434 9.742886 11.495280 98 H 8.101925 3.570143 11.276372 99 H 6.415250 3.839656 11.837025 100 H 7.563306 5.218667 11.718126 101 H 1.896297 11.869444 10.829632 102 H 1.980538 10.774253 9.406287 103 H 0.969360 12.258309 9.344592 104 H 1.889930 14.153105 4.348082 105 H 2.994190 14.021501 2.940073 106 H 3.622002 14.613532 4.518150 107 H 6.771006 8.924032 2.276427 108 H 8.264202 9.314258 1.379396 109 H 6.672479 9.818682 0.707763 110 H 8.212582 13.156952 11.236131 111 H 8.833346 12.109032 12.541849 112 H 7.299611 13.008495 12.789226 113 H 6.346570 14.983103 11.457592 114 H 4.781649 15.233776 10.621201 115 H 5.768564 16.650657 11.122817 116 H 11.304116 16.929572 11.836600 117 H 12.717971 15.894259 11.423593 118 H 11.142310 15.134949 11.801314 119 H 11.921721 17.502269 2.767354 120 H 11.685617 15.783494 2.328468 121 H 13.171458 16.279885 3.188515 122 H 5.571437 14.421937 2.219736 123 H 7.332820 14.236119 1.988202 124 H 6.560705 15.840372 1.723472 125 H 10.930317 12.935150 0.836099 126 H 10.972060 13.871767 2.369739 127 H 9.889272 12.462348 2.223773 128 H 15.954846 15.458078 3.271972 129 H 17.056455 15.665894 4.671298 130 H 15.311622 16.068167 4.839503 131 H 15.820286 15.944097 9.763739 132 H 17.455717 15.230428 10.003590 133 H 16.225297 15.090242 11.298571 134 H 11.314731 10.389361 12.801355 135 H 12.710459 11.367874 13.376929 136 H 12.909138 10.221958 12.003458 137 H 16.229678 11.289282 11.450587 138 H 16.894426 9.687906 11.923414 139 H 15.121213 9.960472 11.921297 140 H 13.561637 4.119149 11.638129 141 H 13.613874 5.875816 11.951925 142 H 15.119987 4.916608 12.050381 143 H 14.076353 3.709226 3.156579 144 H 15.448066 4.718702 2.573878 145 H 13.765999 5.355699 2.530245 146 H 15.866297 11.298643 2.497758 147 H 14.802916 9.872092 2.281295 148 H 16.569302 9.725838 1.983104 149 H 12.901302 7.820537 2.905622 150 H 12.016725 8.905265 1.781739 151 H 12.553293 7.286055 1.213703 152 H 9.169586 2.257456 4.260418 153 H 10.347415 0.924951 4.510231 154 H 10.277302 1.760279 2.927760 155 H 13.260272 2.893385 9.553050 156 H 12.657249 1.250938 9.171495 157 H 12.370448 1.937974 10.803411 158 H 12.318478 7.746099 11.640756 159 H 11.823504 6.557628 12.907317 160 H 11.196828 8.225501 12.959349 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002066 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2423 primitive internals Geometry optimization: predicted energy change is -0.000820 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.108201 Norm of Displacement of Cartesian Coordinates: 0.439110 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 58 -18978.9636313 -0.0022451 0.004528 0.108338 Step 58 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.224509E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.452799E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.108338E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.575900Ha -20.3934895Ha 1.47E-02 27.4m 1 Ef -18978.570215Ha -20.3878054Ha 1.15E-02 27.4m 2 Ef -18978.578092Ha -20.3956817Ha 2.50E-03 27.4m 3 Ef -18978.577433Ha -20.3950234Ha 1.21E-03 27.4m 4 Ef -18978.577322Ha -20.3949118Ha 7.85E-04 27.4m 5 Ef -18978.577284Ha -20.3948741Ha 4.76E-04 27.4m 6 Ef -18978.577292Ha -20.3948818Ha 8.87E-05 27.5m 7 Ef -18978.577308Ha -20.3948982Ha 4.15E-05 27.5m 8 Ef -18978.577314Ha -20.3949043Ha 1.96E-05 27.5m 9 Ef -18978.577316Ha -20.3949059Ha 1.09E-05 27.5m 10 Ef -18978.577317Ha -20.3949068Ha 6.35E-06 27.5m 11 Ef -18978.577317Ha -20.3949074Ha 2.54E-06 27.6m 12 Ef -18978.577318Ha -20.3949076Ha 1.30E-06 27.6m 13 Ef -18978.577318Ha -20.3949078Ha 7.95E-07 27.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16625Ha -4.524eV Energy of Lowest Unoccupied Molecular Orbital: -0.12035Ha -3.275eV 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 15.347695 19.781954 17.691596 0.002836 0.001553 -0.001901 df S 13.235550 20.847495 21.613254 0.000946 -0.002580 0.000749 df Au 16.151357 20.162058 8.530885 -0.001856 -0.006598 0.000378 df S 14.034590 21.271912 4.673888 0.001430 0.001632 0.000819 df Au 17.795129 24.390418 13.141840 -0.002091 0.004427 -0.000999 df Au 22.019830 26.591508 15.948693 0.004342 -0.000647 0.000781 df Au 13.308341 25.360951 10.276582 -0.002665 -0.000941 0.002819 df Au 14.320673 15.289018 13.117728 -0.004918 -0.002361 -0.000194 df Au 10.262192 17.711053 15.768810 -0.003805 -0.002313 -0.000124 df Au 15.931909 10.917611 10.311915 -0.002219 -0.003283 -0.000154 df Au 22.994056 22.220825 13.372375 -0.006161 -0.002876 0.000258 df Au 26.702343 20.144676 16.216565 -0.001113 0.005246 0.001436 df Au 22.038993 26.515542 10.601621 0.001304 0.000711 -0.000441 df Au 26.948525 19.868450 10.742652 0.003187 0.000491 -0.000521 df Au 13.452977 20.916277 12.962126 0.005934 -0.001148 -0.003314 df S 7.229157 15.429967 18.274832 0.000517 -0.000832 -0.000200 df S 30.495151 18.506933 8.224108 0.000294 -0.000444 -0.000273 df Au 23.845863 16.597664 13.506350 0.005073 0.000356 -0.000112 df Au 20.419969 20.996514 17.837658 -0.000412 -0.000028 0.000234 df S 22.135989 23.183391 21.475295 0.000050 -0.000763 -0.000934 df Au 21.460212 20.515745 8.681158 0.001784 0.003664 0.001832 df S 23.049488 22.219369 4.721837 0.000082 -0.001384 -0.001140 df Au 23.845550 11.980797 16.232403 0.001626 -0.001399 0.000291 df S 21.394204 30.699975 8.941283 -0.001788 -0.000203 0.000344 df S 21.204197 30.525412 18.066064 -0.001513 -0.000375 -0.000486 df Au 19.621392 13.181891 13.271914 -0.005466 0.002597 0.000709 df S 27.402008 10.001236 18.404942 0.000078 0.000936 0.000252 df Au 24.116876 11.920440 10.953123 -0.001015 0.000378 0.003196 df S 27.847904 10.082820 9.044448 -0.000578 -0.000008 -0.001845 df S 30.348223 18.329801 18.246053 -0.001257 -0.003475 -0.000916 df Au 15.786627 10.846566 15.709831 0.004868 0.001191 -0.000366 df S 12.679453 8.436622 17.988583 -0.000655 0.000318 0.000658 df S 13.274449 8.498668 7.504273 -0.000236 -0.000002 0.000583 df S 12.762063 29.092483 7.708856 0.000888 -0.000327 -0.000709 df Au 18.779036 15.892886 17.851915 -0.003457 0.000049 0.001484 df S 18.936358 13.069077 21.424784 -0.000502 0.000490 -0.001342 df Au 18.924181 15.812383 8.635953 -0.000269 0.004088 -0.002613 df S 19.948789 13.563884 4.828905 0.002587 -0.001399 0.001723 df Au 13.054013 25.373730 15.592631 -0.003676 0.000553 0.000477 df Au 10.400266 17.678947 10.433887 0.000752 0.002342 0.005309 df S 7.465325 15.166046 8.033191 0.002231 0.000440 -0.002738 df S 12.452507 29.568629 17.184800 0.002264 -0.000077 -0.000383 df Au 10.041187 11.993244 18.089163 0.000643 0.000959 -0.000200 df Au 10.412251 11.895276 7.662777 -0.000284 -0.000366 -0.000131 df Au 16.813813 29.972632 17.811991 -0.000483 0.001005 0.000256 df Au 17.106942 29.852899 8.216839 -0.000046 0.000108 -0.000246 df Au 28.816474 14.205902 18.286310 0.000011 -0.000131 -0.000771 df Au 29.095625 14.318448 8.601658 -0.000171 0.000118 0.000430 df Au 20.612954 9.751488 6.996486 -0.003452 -0.001453 -0.001461 df S 21.680266 5.762763 8.629751 -0.001269 0.001415 0.000174 df Au 21.190724 5.960913 13.014501 0.005293 -0.001535 0.000542 df Au 20.044914 9.354626 19.225786 0.001110 -0.000411 0.001039 df S 20.482176 5.340523 17.333527 -0.002608 0.000818 -0.000638 df Au 25.988666 24.429099 7.281060 0.000198 0.000104 -0.000339 df S 29.778299 25.816165 9.174950 -0.002034 -0.002261 0.000519 df Au 29.640867 25.878574 13.593777 0.004207 0.003377 -0.000373 df Au 25.920175 24.526867 19.559725 0.000659 0.000589 0.001947 df S 29.977147 25.482819 17.993755 -0.001893 -0.002166 -0.001443 df Au 10.218990 22.160104 6.817312 -0.000151 0.004026 -0.001601 df S 6.178264 22.974917 8.493929 0.001041 -0.001435 0.000546 df Au 6.458675 23.257374 12.911909 -0.003313 -0.001497 0.000312 df Au 9.865644 22.511816 19.225189 -0.000743 0.001269 0.002509 df S 6.259391 24.218590 17.225242 0.001268 0.001140 -0.001567 df Au 18.675846 18.761298 13.162843 0.002845 -0.001579 -0.002620 df C 6.875197 16.392393 4.847479 0.000103 -0.000257 0.000002 df C 14.554447 8.684500 4.276208 0.000248 -0.000079 -0.000156 df C 7.472678 16.448627 21.589817 -0.000209 -0.000017 0.000097 df C 13.679444 8.039334 21.290265 0.000054 0.000174 -0.000280 df C 3.610175 22.341431 18.462420 -0.000298 0.000778 0.000422 df C 5.549420 26.280932 7.626747 -0.000478 -0.000473 -0.000038 df C 13.714150 18.186319 3.109542 0.000062 -0.000486 -0.000406 df C 15.015061 23.601688 22.756389 -0.000642 0.000574 -0.000129 df C 10.949605 29.514899 20.312355 -0.000118 0.000032 -0.000047 df C 21.963155 30.246837 21.441542 0.000139 -0.000043 0.000109 df C 22.866612 31.118204 5.823450 -0.000146 -0.000125 -0.000053 df C 12.389335 28.198789 4.373804 -0.000282 0.000182 -0.000308 df C 20.521508 24.344980 3.641165 -0.000204 -0.000172 0.000422 df C 30.299574 29.108288 8.243738 0.000721 -0.000916 0.000089 df C 30.936234 28.561430 19.274331 0.000458 0.000301 0.000723 df C 23.077285 20.634771 23.627229 -0.000174 -0.000993 0.000476 df C 30.373547 19.274997 21.587700 -0.000498 0.000118 0.000185 df C 26.774892 9.488486 21.782801 0.000185 -0.000179 -0.000158 df C 27.346155 8.955072 5.802492 0.000194 -0.000049 0.000244 df C 29.842658 19.311660 4.910698 -0.000307 0.000270 -0.000052 df C 23.049105 14.855443 3.959812 -0.000190 0.000542 -0.000012 df C 19.197922 3.581061 7.593883 0.000651 0.000331 0.000558 df C 23.548371 4.121886 18.407277 -0.000035 0.000426 -0.000078 df C 21.729984 14.008645 23.245715 0.000789 0.000231 -0.000160 df H 5.950263 14.887013 3.761299 -0.000012 -0.000145 0.000007 df H 8.611081 16.990461 3.899199 -0.000184 -0.000024 0.000052 df H 5.594299 18.010388 5.049240 -0.000066 -0.000009 0.000008 df H 13.173080 7.794507 3.009823 0.000052 -0.000223 0.000022 df H 16.346777 7.640949 4.230362 0.000132 0.000138 0.000103 df H 14.894065 10.643198 3.702358 -0.000165 -0.000068 -0.000078 df H 9.425523 16.369401 22.266239 -0.000110 -0.000372 0.000088 df H 6.274629 15.187815 22.721356 -0.000098 -0.000048 0.000038 df H 6.782537 18.400133 21.718367 0.000138 0.000250 -0.000146 df H 15.279234 6.720362 21.298736 0.000203 0.000181 0.000012 df H 12.083190 7.226093 22.336576 0.000170 -0.000130 0.000188 df H 14.257408 9.832452 22.145135 -0.000060 -0.000016 0.000130 df H 3.639669 22.477566 20.530948 0.000006 -0.000359 -0.000033 df H 3.756494 20.361514 17.873371 -0.000205 0.000189 -0.000082 df H 1.856221 23.176098 17.734894 -0.000150 0.000121 0.000339 df H 3.619105 26.731034 8.234878 -0.000111 -0.000201 -0.000217 df H 5.687313 26.444154 5.564326 0.000477 0.000324 0.000156 df H 6.903439 27.559029 8.534953 -0.000154 0.000253 0.000646 df H 12.826555 16.798255 4.363109 -0.000414 0.000323 -0.000225 df H 15.627793 17.540689 2.638331 -0.000108 -0.000109 0.000187 df H 12.601286 18.446283 1.377239 0.000095 0.000131 -0.000386 df H 15.565347 24.850075 21.197530 0.000255 -0.000154 -0.000137 df H 16.726672 22.881451 23.679173 -0.000144 -0.000040 0.000173 df H 13.843535 24.610790 24.137231 0.000048 -0.000090 -0.000142 df H 11.975928 28.311880 21.644399 -0.000074 0.000160 -0.000010 df H 9.023439 28.794176 20.056377 -0.000008 -0.000174 0.000030 df H 10.889577 31.466346 21.013999 -0.000211 0.000003 -0.000087 df H 21.345320 31.998414 22.366396 -0.000016 0.000161 -0.000083 df H 24.021282 30.044891 21.599369 -0.000148 -0.000179 -0.000105 df H 21.042587 28.606922 22.303498 -0.000240 0.000271 -0.000041 df H 22.535785 33.080060 5.233968 -0.000069 0.000054 -0.000038 df H 22.091472 29.831257 4.402876 -0.000216 0.000188 -0.000051 df H 24.898589 30.771474 6.029546 -0.000089 -0.000114 -0.000090 df H 10.549594 27.260419 4.174077 -0.000082 -0.000236 0.000119 df H 13.878945 26.907794 3.749023 -0.000093 0.000076 0.000023 df H 12.424291 29.940724 3.248573 -0.000306 0.000013 -0.000068 df H 20.669027 24.459363 1.573987 -0.000330 -0.000421 -0.000134 df H 20.732667 26.218292 4.480513 0.000526 0.000114 -0.000791 df H 18.686293 23.557251 4.182033 0.000183 0.000478 0.000467 df H 30.153940 29.218889 6.178420 -0.000027 -0.000251 0.000046 df H 32.224976 29.609413 8.831547 0.000492 -0.000575 -0.000143 df H 28.927086 30.373873 9.135825 0.000645 -0.000282 0.000281 df H 29.863629 30.109003 18.420965 0.000766 -0.000513 -0.000317 df H 32.958900 28.772040 18.871331 0.000335 -0.000947 0.000538 df H 30.637684 28.509658 21.324196 0.000097 -0.000519 -0.000040 df H 21.342545 19.657736 24.197540 0.000147 -0.000279 -0.000439 df H 23.997213 21.479370 25.282853 -0.000223 0.000176 0.000044 df H 24.351874 19.305805 22.688512 0.000235 0.000573 0.000256 df H 30.690263 21.323226 21.638177 -0.000293 0.000160 0.000018 df H 31.943416 18.291984 22.521539 0.000029 0.000337 0.000059 df H 28.592593 18.815398 22.533051 0.000126 -0.000060 0.000029 df H 25.640945 7.764780 21.985273 -0.000088 0.000014 0.000122 df H 25.753759 11.079779 22.605367 -0.000204 -0.000124 -0.000354 df H 28.597525 9.255555 22.745847 -0.000052 0.000669 0.000400 df H 26.595126 7.028983 5.940963 0.000039 0.000093 0.000032 df H 29.185954 8.941451 4.845959 0.000020 0.000087 0.000001 df H 26.006632 10.143360 4.766590 -0.000024 0.000081 -0.000034 df H 29.978424 21.373404 4.729427 -0.000160 0.000130 0.000057 df H 27.961857 18.683840 4.318548 0.000156 -0.000200 -0.000090 df H 31.297858 18.400315 3.746992 0.000142 0.000286 0.000104 df H 24.380124 14.776256 5.548019 -0.000013 -0.000333 -0.000143 df H 22.745553 16.832682 3.409142 -0.000188 0.000014 -0.000079 df H 23.764620 13.770395 2.342893 -0.000271 0.000334 -0.000244 df H 17.312660 4.292805 8.069365 0.000177 -0.000018 -0.000419 df H 19.524867 1.760649 8.528340 0.000174 0.000121 -0.000082 df H 19.390315 3.349207 5.540810 0.000633 -0.000416 -0.000112 df H 25.059671 5.494679 18.052283 0.000196 0.000346 0.000239 df H 23.935377 2.380085 17.350058 0.000476 0.000396 -0.000407 df H 23.398598 3.690991 20.429634 0.000027 -0.000252 -0.000281 df H 23.267470 14.631499 22.007079 -0.000012 0.000543 -0.000028 df H 22.322365 12.402107 24.411410 -0.000009 0.000039 -0.000161 df H 21.141741 15.557675 24.487771 -0.000046 -0.000207 0.000343 df binding energy -20.7825747Ha -565.52287eV -13041.523kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9924692Ha Electrostatic = 2.9710131Ha Exchange-correlation = 7.3206259Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3876668Ha ===================== Total DFT-D energy = -18978.9649847Ha Total Energy Binding E Time Iter Ef -18978.964985Ha -20.7825747Ha 27.7m 15 Df binding energy extrapolated to T=0K -20.7825747 Ha -565.52287 eV Evaluating last optimization step: Predicted energy change = -0.000820 Ha Actual energy change = -0.001353 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.121650 10.468159 9.361990 2 S 7.003951 11.032019 11.437241 3 Au 8.546930 10.669301 4.514350 4 S 7.426785 11.256611 2.473315 5 Au 9.416777 12.906853 6.954362 6 Au 11.652392 14.071620 8.439685 7 Au 7.042471 13.420437 5.438133 8 Au 7.578174 8.090600 6.941603 9 Au 5.430518 9.372286 8.344495 10 Au 8.430803 5.777351 5.456831 11 Au 12.167930 11.758754 7.076356 12 Au 14.130271 10.660103 8.581437 13 Au 11.662533 14.031421 5.610136 14 Au 14.260545 10.513931 5.684767 15 Au 7.119009 11.068417 6.859262 16 S 3.825505 8.165187 9.670625 17 S 16.137339 9.793447 4.352010 18 Au 12.618687 8.783106 7.147253 19 Au 10.805782 11.110877 9.439282 20 S 11.713861 12.268122 11.364237 21 Au 11.356255 10.856464 4.593871 22 S 12.197264 11.757984 2.498688 23 Au 12.618522 6.339965 8.589818 24 S 11.321325 16.245727 4.731523 25 S 11.220778 16.153352 9.560149 26 Au 10.383194 6.975556 7.023194 27 S 14.500518 5.292426 9.739476 28 Au 12.762101 6.308025 5.796143 29 S 14.736476 5.335598 4.786116 30 S 16.059588 9.699713 9.655396 31 Au 8.353923 5.739755 8.313285 32 S 6.709678 4.464468 9.519148 33 S 7.024536 4.497302 3.971090 34 S 6.753393 15.395079 4.079351 35 Au 9.937438 8.410153 9.446827 36 S 10.020689 6.915858 11.337507 37 Au 10.014245 8.367553 4.569950 38 S 10.556445 7.177698 2.555347 39 Au 6.907886 13.427200 8.251265 40 Au 5.503584 9.355296 5.521375 41 S 3.950480 8.025526 4.250982 42 S 6.589583 15.647044 9.093805 43 Au 5.313567 6.346551 9.572373 44 Au 5.509926 6.294709 4.054967 45 Au 8.897487 15.860834 9.425700 46 Au 9.052604 15.797474 4.348164 47 Au 15.249021 7.517440 9.676699 48 Au 15.396742 7.576996 4.551801 49 Au 10.907905 5.160265 3.702381 50 S 11.472703 3.049523 4.566667 51 Au 11.213648 3.154379 6.886978 52 Au 10.607312 4.950255 10.173848 53 S 10.838701 2.826083 9.172507 54 Au 13.752610 12.927322 3.852971 55 S 15.757997 13.661326 4.855174 56 Au 15.685271 13.694352 7.193517 57 Au 13.716366 12.979059 10.350561 58 S 15.863223 13.484927 9.521885 59 Au 5.407657 11.726622 3.607566 60 S 3.269396 12.157802 4.494794 61 Au 3.417784 12.307273 6.832688 62 Au 5.220674 11.912740 10.173532 63 S 3.312327 12.815926 9.115205 64 Au 9.882832 9.928051 6.965477 65 C 3.638197 8.674481 2.565175 66 C 7.701882 4.595640 2.262872 67 C 3.954371 8.704239 11.424839 68 C 7.238850 4.254232 11.266323 69 C 1.910422 11.822576 9.769892 70 C 2.936626 13.907270 4.035901 71 C 7.257216 9.623786 1.645499 72 C 7.945628 12.489476 12.042163 73 C 5.794281 15.618612 10.748835 74 C 11.622401 16.005937 11.346375 75 C 12.100490 16.467044 3.081637 76 C 6.556154 14.922156 2.314517 77 C 10.859514 12.882809 1.926822 78 C 16.033844 15.403442 4.362398 79 C 16.370750 15.114058 10.199537 80 C 12.211973 10.919451 12.502991 81 C 16.072989 10.199889 11.423719 82 C 14.168663 5.021090 11.526962 83 C 14.470962 4.738820 3.070546 84 C 15.792055 10.219290 2.598630 85 C 12.197061 7.861162 2.095442 86 C 10.159103 1.895016 4.018510 87 C 12.461261 2.181208 9.740711 88 C 11.499013 7.413056 12.301103 89 H 3.148743 7.877868 1.990394 90 H 4.556788 8.990965 2.063367 91 H 2.960375 9.530687 2.671943 92 H 6.970894 4.124676 1.592730 93 H 8.650342 4.043416 2.238611 94 H 7.881600 5.632138 1.959203 95 H 4.987772 8.662314 11.782786 96 H 3.320391 8.037046 12.023624 97 H 3.589164 9.736931 11.492865 98 H 8.085422 3.556263 11.270806 99 H 6.394149 3.823884 11.820007 100 H 7.544695 5.203109 11.718701 101 H 1.926030 11.894616 10.864510 102 H 1.987851 10.774849 9.458181 103 H 0.982270 12.264263 9.384902 104 H 1.915148 14.145454 4.357710 105 H 3.009596 13.993643 2.944515 106 H 3.653143 14.583610 4.516503 107 H 6.787520 8.889254 2.308858 108 H 8.269872 9.282133 1.396145 109 H 6.668313 9.761352 0.728804 110 H 8.236827 13.150093 11.217250 111 H 8.851374 12.108342 12.530479 112 H 7.325683 13.023469 12.772872 113 H 6.337388 14.982002 11.453723 114 H 4.774998 15.237222 10.613378 115 H 5.762516 16.651273 11.120130 116 H 11.295457 16.932832 11.835787 117 H 12.711515 15.899071 11.429894 118 H 11.135258 15.138131 11.802503 119 H 11.925424 17.505214 2.769697 120 H 11.690303 15.786021 2.329902 121 H 13.175766 16.283563 3.190698 122 H 5.582605 14.425593 2.208826 123 H 7.344421 14.238991 1.983898 124 H 6.574652 15.843949 1.719071 125 H 10.937578 12.943337 0.832918 126 H 10.971255 13.874123 2.370985 127 H 9.888360 12.465960 2.213037 128 H 15.956778 15.461970 3.269479 129 H 17.052723 15.668627 4.673453 130 H 15.307555 16.073161 4.834470 131 H 15.803152 15.932998 9.747955 132 H 17.441099 15.225508 9.986279 133 H 16.212764 15.086661 11.284278 134 H 11.293988 10.402426 12.804787 135 H 12.698778 11.366393 13.379110 136 H 12.886457 10.216192 12.006244 137 H 16.240588 11.283766 11.450430 138 H 16.903728 9.679701 11.917885 139 H 15.130549 9.956680 11.923977 140 H 13.568604 4.108945 11.634106 141 H 13.628302 5.863167 11.962245 142 H 15.133158 4.897829 12.036584 143 H 14.073534 3.719577 3.143822 144 H 15.444542 4.731612 2.564371 145 H 13.762117 5.367635 2.522371 146 H 15.863899 11.310318 2.502705 147 H 14.796778 9.887063 2.285277 148 H 16.562113 9.737027 1.982823 149 H 12.901406 7.819258 2.935885 150 H 12.036428 8.907472 1.804040 151 H 12.575695 7.286979 1.239806 152 H 9.161465 2.271654 4.270124 153 H 10.332115 0.931695 4.513003 154 H 10.260913 1.772324 2.932071 155 H 13.261007 2.907659 9.552857 156 H 12.666056 1.259487 9.181256 157 H 12.382005 1.953188 10.810897 158 H 12.312615 7.742656 11.645645 159 H 11.812487 6.562912 12.917962 160 H 11.187728 8.232767 12.958370 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001307 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.260892 Norm of Displacement of Cartesian Coordinates: 0.827084 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 59 -18978.9649847 -0.0013535 0.002249 0.243314 Step 59 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.135346E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.224918E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.243314E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.573361Ha -20.3909511Ha 1.48E-02 27.8m 1 Ef -18978.571151Ha -20.3887414Ha 1.15E-02 27.8m 2 Ef -18978.579056Ha -20.3966463Ha 2.58E-03 27.8m 3 Ef -18978.578379Ha -20.3959692Ha 1.22E-03 27.8m 4 Ef -18978.578254Ha -20.3958442Ha 7.31E-04 27.9m 5 Ef -18978.578220Ha -20.3958098Ha 3.80E-04 27.9m 6 Ef -18978.578236Ha -20.3958262Ha 9.27E-05 27.9m 7 Ef -18978.578250Ha -20.3958396Ha 4.87E-05 27.9m 8 Ef -18978.578258Ha -20.3958484Ha 2.38E-05 27.9m 9 Ef -18978.578260Ha -20.3958502Ha 1.29E-05 28.0m 10 Ef -18978.578261Ha -20.3958512Ha 7.08E-06 28.0m 11 Ef -18978.578261Ha -20.3958511Ha 3.43E-06 28.0m 12 Ef -18978.578261Ha -20.3958509Ha 1.94E-06 28.0m 13 Ef -18978.578261Ha -20.3958507Ha 1.09E-06 28.0m 14 Ef -18978.578261Ha -20.3958507Ha 6.18E-07 28.0m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16651Ha -4.531eV Energy of Lowest Unoccupied Molecular Orbital: -0.12043Ha -3.277eV 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 15.343123 19.795871 17.686174 0.002021 0.002507 -0.001158 df S 13.255465 20.872083 21.606679 -0.001066 -0.001244 -0.000347 df Au 16.153163 20.180784 8.524823 -0.002084 -0.006372 -0.000088 df S 14.008404 21.161006 4.653807 0.000651 0.000327 0.000923 df Au 17.798615 24.397082 13.138879 -0.002170 0.004338 -0.000976 df Au 22.019837 26.597021 15.945553 0.004536 -0.000658 0.001087 df Au 13.323403 25.372752 10.258208 -0.002734 -0.000612 0.002582 df Au 14.319664 15.307020 13.107258 -0.004526 -0.002504 -0.000173 df Au 10.256049 17.715144 15.762444 -0.004027 -0.001988 0.000306 df Au 15.920898 10.941815 10.290072 -0.002297 -0.003199 -0.000210 df Au 22.997565 22.224159 13.367706 -0.005384 -0.003189 -0.000096 df Au 26.697187 20.143229 16.216496 -0.001283 0.005806 0.001054 df Au 22.046943 26.518443 10.597705 0.001577 0.000536 -0.000701 df Au 26.941145 19.877987 10.752556 0.002696 0.000565 0.000119 df Au 13.453496 20.934263 12.954917 0.005906 -0.000702 -0.003375 df S 7.211966 15.437239 18.262986 0.000114 -0.000167 -0.000183 df S 30.484228 18.525944 8.226547 0.000181 -0.000239 0.000036 df Au 23.835516 16.602084 13.501812 0.004880 0.000445 -0.000216 df Au 20.410731 21.010178 17.836245 -0.000512 0.000012 0.000601 df S 22.120313 23.201684 21.472207 0.001330 -0.001633 -0.000676 df Au 21.453042 20.521734 8.674743 0.001476 0.003180 0.001672 df S 23.036122 22.227539 4.713638 0.000355 -0.001554 -0.001070 df Au 23.835503 11.991850 16.229890 0.001838 -0.001260 0.000448 df S 21.411106 30.705580 8.938811 -0.001674 -0.000263 0.000147 df S 21.203020 30.532499 18.059556 -0.001207 -0.000467 -0.000577 df Au 19.615422 13.189011 13.260462 -0.005199 0.002899 0.000417 df S 27.373748 9.992908 18.413955 -0.000421 -0.000322 0.000185 df Au 24.103051 11.932256 10.932350 -0.001144 0.000310 0.002185 df S 27.830604 10.100484 9.015356 -0.000636 0.000110 -0.001576 df S 30.343608 18.326042 18.248800 -0.001165 -0.002583 -0.000450 df Au 15.768403 10.857646 15.686740 0.004583 0.001448 -0.001038 df S 12.664697 8.434183 17.958890 -0.000041 0.000142 0.001026 df S 13.269815 8.531796 7.468745 -0.000213 -0.000036 0.000590 df S 12.782659 29.093867 7.678484 0.000999 0.000108 -0.000708 df Au 18.781244 15.900759 17.840158 -0.003546 -0.000125 0.001177 df S 18.938318 13.080382 21.421744 0.001016 0.001226 -0.000913 df Au 18.924549 15.823669 8.635114 0.000326 0.003990 -0.002839 df S 19.965040 13.583294 4.833845 0.001364 -0.001228 0.002181 df Au 13.054774 25.387601 15.586769 -0.004446 -0.000176 0.001791 df Au 10.395125 17.703664 10.425720 0.000592 0.003087 0.004464 df S 7.456948 15.191549 8.028139 0.002311 0.000667 -0.002429 df S 12.447316 29.583091 17.172214 0.002008 -0.000139 -0.000374 df Au 9.995800 11.970452 18.084233 0.000144 0.000280 0.000222 df Au 10.408621 11.928343 7.636412 -0.000145 -0.000239 -0.000441 df Au 16.811068 29.982447 17.804622 -0.000276 0.000992 0.000398 df Au 17.124012 29.859646 8.209501 -0.000176 0.000095 -0.000136 df Au 28.815930 14.195209 18.301706 0.000350 -0.000183 -0.000580 df Au 29.075570 14.338647 8.586035 -0.000417 0.000189 0.000198 df Au 20.618960 9.765122 6.994093 -0.002599 -0.001327 -0.001658 df S 21.664062 5.772055 8.630429 -0.000802 0.002111 0.000281 df Au 21.174603 5.953322 13.017578 0.004965 -0.001948 0.000384 df Au 20.030188 9.353923 19.234739 0.000886 -0.000777 0.001445 df S 20.487149 5.341523 17.342820 -0.002631 0.001214 -0.000792 df Au 25.968827 24.440478 7.275315 -0.000310 0.000199 0.000098 df S 29.758748 25.834707 9.161924 -0.001689 -0.002798 0.000439 df Au 29.605186 25.867045 13.579472 0.003720 0.003985 0.000267 df Au 25.888774 24.526246 19.526952 -0.000116 0.001561 0.000784 df S 29.955508 25.425818 17.969646 -0.001678 -0.003439 -0.000923 df Au 10.230020 22.103415 6.833180 -0.000257 0.003830 -0.000619 df S 6.204566 22.967039 8.514610 0.000861 -0.002125 0.001060 df Au 6.499867 23.206067 12.930146 -0.001489 -0.001859 0.000478 df Au 9.941898 22.484547 19.127466 0.001500 0.000548 -0.001370 df S 6.277783 24.161568 17.239509 0.000822 0.000306 -0.000240 df Au 18.675336 18.770752 13.156989 0.002913 -0.001771 -0.002801 df C 6.861383 16.424016 4.844998 -0.000043 0.000097 0.000163 df C 14.554287 8.735705 4.244795 -0.000028 -0.000211 -0.000024 df C 7.469173 16.455611 21.576128 -0.000325 0.000025 -0.000043 df C 13.632729 7.998279 21.264690 0.000036 0.000153 0.000104 df C 3.675797 22.264015 18.540893 -0.000176 0.000170 0.000479 df C 5.652313 26.289884 7.651348 0.000211 -0.000083 -0.000098 df C 13.715660 18.022325 3.201749 0.000434 0.000121 -0.000782 df C 15.062849 23.615372 22.733401 0.000087 -0.000167 -0.000042 df C 10.930961 29.519873 20.293032 -0.000217 0.000034 -0.000020 df C 21.941955 30.265484 21.440024 0.000021 0.000335 -0.000129 df C 22.887027 31.125859 5.823170 0.000111 -0.000006 -0.000020 df C 12.440673 28.165072 4.350335 -0.000283 0.000265 -0.000191 df C 20.510392 24.358240 3.634457 -0.000079 -0.000463 -0.000096 df C 30.269296 29.135420 8.247410 0.000064 -0.000349 0.000106 df C 30.897130 28.517924 19.221350 -0.000150 -0.000879 -0.000145 df C 23.026631 20.656660 23.634649 -0.000751 0.000075 0.000404 df C 30.388876 19.278662 21.586125 0.000055 0.000315 0.000111 df C 26.772584 9.473543 21.796373 -0.000031 0.000082 0.000275 df C 27.317999 8.987133 5.768693 0.000052 0.000088 -0.000015 df C 29.826101 19.335388 4.915323 0.000021 0.000144 0.000153 df C 23.093092 14.866389 4.047539 -0.000553 0.000003 -0.000134 df C 19.152842 3.617310 7.595177 0.000681 -0.000050 0.000035 df C 23.568198 4.146906 18.409403 0.000260 0.000457 -0.000084 df C 21.721782 13.999400 23.258342 0.000543 0.000174 -0.000134 df H 5.935846 14.919342 3.757799 -0.000024 -0.000186 -0.000055 df H 8.596925 17.022517 3.894934 -0.000015 -0.000028 -0.000115 df H 5.579888 18.040307 5.049975 0.000025 -0.000164 -0.000019 df H 13.172061 7.861470 2.968850 0.000118 -0.000224 0.000042 df H 16.342410 7.685148 4.191270 0.000160 0.000101 0.000007 df H 14.902664 10.698035 3.687524 -0.000121 0.000060 -0.000013 df H 9.424896 16.377913 22.245428 0.000007 -0.000185 0.000081 df H 6.272301 15.196532 22.709946 -0.000219 0.000118 -0.000183 df H 6.779598 18.405558 21.710821 0.000174 -0.000016 -0.000097 df H 15.228319 6.674265 21.275040 0.000203 0.000094 -0.000012 df H 12.018817 7.176388 22.276386 -0.000066 -0.000169 -0.000052 df H 14.202507 9.782031 22.143546 -0.000181 -0.000088 -0.000037 df H 3.742705 22.438054 20.607023 0.000129 -0.000166 0.000382 df H 3.831477 20.276921 17.978676 -0.000185 0.000087 0.000165 df H 1.904626 23.078213 17.831030 -0.000048 0.000531 0.000163 df H 3.743691 26.800348 8.280837 -0.000023 0.000096 -0.000270 df H 5.768177 26.441215 5.586845 0.000359 0.000242 0.000175 df H 7.053120 27.529782 8.537433 -0.000463 -0.000108 0.000277 df H 12.879948 16.657847 4.517547 -0.000249 -0.000061 0.000022 df H 15.632428 17.396329 2.717495 -0.000174 -0.000191 0.000393 df H 12.566059 18.202969 1.485052 0.000135 0.000334 -0.000003 df H 15.623578 24.846444 21.164824 0.000148 -0.000199 -0.000103 df H 16.769032 22.888952 23.661718 0.000192 0.000109 0.000215 df H 13.900569 24.651364 24.103829 -0.000045 0.000227 0.000006 df H 11.947488 28.306187 21.623475 0.000015 0.000072 0.000041 df H 9.003300 28.808050 20.023403 -0.000037 -0.000016 -0.000008 df H 10.873185 31.468249 21.003152 -0.000267 0.000002 -0.000170 df H 21.311135 32.016343 22.356497 0.000101 0.000034 -0.000089 df H 23.999837 30.074995 21.615016 -0.000174 -0.000118 0.000020 df H 21.022874 28.623412 22.301552 -0.000369 0.000070 0.000115 df H 22.551588 33.086575 5.233106 -0.000047 0.000049 0.000050 df H 22.117136 29.834328 4.403262 -0.000339 0.000072 -0.000085 df H 24.919218 30.785567 6.033465 -0.000178 -0.000053 -0.000040 df H 10.601648 27.228819 4.136743 -0.000048 -0.000242 -0.000036 df H 13.934086 26.866229 3.749932 -0.000138 0.000014 -0.000018 df H 12.490659 29.896217 3.210210 -0.000304 -0.000095 0.000196 df H 20.684607 24.505893 1.571841 -0.000268 -0.000402 -0.000035 df H 20.700121 26.219397 4.508971 0.000594 0.000509 -0.000590 df H 18.671248 23.553101 4.139360 -0.000034 0.000615 0.000604 df H 30.146270 29.249208 6.180932 0.000130 -0.000343 0.000055 df H 32.188841 29.637324 8.855033 0.000714 -0.000727 -0.000050 df H 28.886015 30.395021 9.130528 0.000763 -0.000152 0.000158 df H 29.804101 30.054325 18.371419 0.000685 -0.000137 -0.000160 df H 32.914219 28.749219 18.798562 0.000441 -0.000845 0.000381 df H 30.614541 28.483294 21.274373 -0.000079 -0.000258 -0.000026 df H 21.271072 19.724875 24.219337 0.000083 0.000094 -0.000427 df H 23.967384 21.488101 25.284778 -0.000454 -0.000023 0.000184 df H 24.265646 19.289229 22.699184 0.000429 0.000141 -0.000095 df H 30.720730 21.324421 21.627982 -0.000289 0.000085 -0.000111 df H 31.955040 18.284605 22.513972 0.000091 0.000233 -0.000090 df H 28.605915 18.834645 22.537242 -0.000129 -0.000218 0.000024 df H 25.624895 7.759912 21.995495 0.000337 0.000201 -0.000098 df H 25.782478 11.067913 22.654535 -0.000537 0.000035 0.000185 df H 28.608026 9.203236 22.723338 0.000113 0.000349 -0.000082 df H 26.566551 7.060506 5.899719 0.000025 0.000070 -0.000021 df H 29.155003 8.976330 4.807158 -0.000061 0.000061 0.000037 df H 25.976411 10.180661 4.742398 0.000021 0.000034 0.000007 df H 29.972604 21.396458 4.733436 -0.000217 0.000149 0.000023 df H 27.937231 18.721632 4.332320 -0.000025 -0.000179 -0.000105 df H 31.267842 18.415494 3.741404 0.000046 0.000264 -0.000087 df H 24.378921 14.783337 5.673103 0.000037 -0.000027 -0.000099 df H 22.818950 16.848759 3.499523 0.000265 0.000189 0.000486 df H 23.856972 13.782093 2.452402 0.000059 0.000200 -0.000015 df H 17.280831 4.346872 8.096091 0.000179 0.000036 -0.000403 df H 19.468908 1.786670 8.515130 0.000043 -0.000071 0.000241 df H 19.320663 3.405188 5.538392 0.000403 -0.000158 -0.000025 df H 25.068091 5.523396 18.023744 0.000068 0.000402 0.000250 df H 23.954167 2.392259 17.372989 0.000599 0.000281 -0.000395 df H 23.441216 3.742697 20.439821 0.000241 -0.000324 0.000039 df H 23.270856 14.592827 22.022120 -0.000678 -0.000032 -0.000020 df H 22.293302 12.396439 24.440245 0.000192 -0.000000 -0.000030 df H 21.137589 15.566211 24.479498 -0.000336 -0.000271 0.000162 df binding energy -20.7843441Ha -565.57102eV -13042.633kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.2081929Ha Electrostatic = 3.1791262Ha Exchange-correlation = 7.3272937Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3884933Ha ===================== Total DFT-D energy = -18978.9667541Ha Total Energy Binding E Time Iter Ef -18978.966754Ha -20.7843441Ha 28.2m 16 Df binding energy extrapolated to T=0K -20.7843441 Ha -565.57102 eV Evaluating last optimization step: Predicted energy change = -0.001307 Ha Actual energy change = -0.001769 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.119231 10.475524 9.359120 2 S 7.014490 11.045031 11.433762 3 Au 8.547886 10.679211 4.511142 4 S 7.412928 11.197922 2.462688 5 Au 9.418622 12.910380 6.952795 6 Au 11.652396 14.074537 8.438023 7 Au 7.050441 13.426682 5.428410 8 Au 7.577640 8.100126 6.936062 9 Au 5.427268 9.374450 8.341126 10 Au 8.424976 5.790159 5.445272 11 Au 12.169787 11.760518 7.073885 12 Au 14.127543 10.659338 8.581400 13 Au 11.666740 14.032956 5.608064 14 Au 14.256640 10.518978 5.690008 15 Au 7.119284 11.077935 6.855447 16 S 3.816408 8.169035 9.664356 17 S 16.131559 9.803507 4.353301 18 Au 12.613212 8.785445 7.144851 19 Au 10.800894 11.118107 9.438534 20 S 11.705566 12.277802 11.362602 21 Au 11.352461 10.859634 4.590476 22 S 12.190191 11.762307 2.494350 23 Au 12.613205 6.345814 8.588488 24 S 11.330269 16.248693 4.730215 25 S 11.220155 16.157103 9.556705 26 Au 10.380034 6.979324 7.017135 27 S 14.485564 5.288019 9.744245 28 Au 12.754785 6.314278 5.785151 29 S 14.727321 5.344946 4.770721 30 S 16.057146 9.697724 9.656849 31 Au 8.344279 5.745619 8.301065 32 S 6.701869 4.463178 9.503435 33 S 7.022084 4.514832 3.952289 34 S 6.764292 15.395812 4.063279 35 Au 9.938606 8.414319 9.440605 36 S 10.021726 6.921840 11.335899 37 Au 10.014440 8.373525 4.569505 38 S 10.565044 7.187970 2.557961 39 Au 6.908289 13.434540 8.248163 40 Au 5.500863 9.368375 5.517053 41 S 3.946047 8.039021 4.248308 42 S 6.586836 15.654698 9.087144 43 Au 5.289550 6.334491 9.569764 44 Au 5.508005 6.312207 4.041015 45 Au 8.896034 15.866028 9.421800 46 Au 9.061637 15.801044 4.344281 47 Au 15.248734 7.511781 9.684846 48 Au 15.386129 7.587685 4.543534 49 Au 10.911084 5.167480 3.701115 50 S 11.464128 3.054440 4.567026 51 Au 11.205117 3.150363 6.888606 52 Au 10.599519 4.949883 10.178586 53 S 10.841332 2.826612 9.177425 54 Au 13.742111 12.933344 3.849931 55 S 15.747651 13.671138 4.848281 56 Au 15.666390 13.688251 7.185947 57 Au 13.699749 12.978731 10.333218 58 S 15.851772 13.454763 9.509127 59 Au 5.413493 11.696623 3.615963 60 S 3.283315 12.153634 4.505737 61 Au 3.439581 12.280122 6.842339 62 Au 5.261026 11.898310 10.121819 63 S 3.322060 12.785751 9.122755 64 Au 9.882562 9.933054 6.962379 65 C 3.630888 8.691215 2.563862 66 C 7.701797 4.622736 2.246249 67 C 3.952516 8.707934 11.417595 68 C 7.214129 4.232507 11.252789 69 C 1.945148 11.781609 9.811418 70 C 2.991075 13.912007 4.048919 71 C 7.258014 9.537004 1.694293 72 C 7.970916 12.496717 12.029998 73 C 5.784416 15.621244 10.738610 74 C 11.611183 16.015804 11.345572 75 C 12.111293 16.471095 3.081489 76 C 6.583321 14.904315 2.302098 77 C 10.853632 12.889826 1.923272 78 C 16.017822 15.417800 4.364341 79 C 16.350057 15.091035 10.171500 80 C 12.185168 10.931034 12.506918 81 C 16.081101 10.201829 11.422885 82 C 14.167442 5.013183 11.534144 83 C 14.456063 4.755786 3.052661 84 C 15.783293 10.231846 2.601077 85 C 12.220338 7.866954 2.141865 86 C 10.135248 1.914198 4.019195 87 C 12.471753 2.194448 9.741837 88 C 11.494672 7.408163 12.307785 89 H 3.141115 7.894976 1.988541 90 H 4.549297 9.007928 2.061110 91 H 2.952750 9.546520 2.672332 92 H 6.970354 4.160111 1.571048 93 H 8.648031 4.066805 2.217925 94 H 7.886150 5.661157 1.951353 95 H 4.987440 8.666819 11.771773 96 H 3.319159 8.041659 12.017586 97 H 3.587609 9.739802 11.488871 98 H 8.058480 3.531869 11.258266 99 H 6.360084 3.797581 11.788156 100 H 7.515643 5.176428 11.717860 101 H 1.980554 11.873707 10.904767 102 H 2.027530 10.730085 9.513906 103 H 1.007885 12.212464 9.435774 104 H 1.981076 14.182134 4.382030 105 H 3.052388 13.992089 2.956431 106 H 3.732351 14.568134 4.517815 107 H 6.815775 8.814953 2.390583 108 H 8.272325 9.205741 1.438036 109 H 6.649672 9.632596 0.785856 110 H 8.267642 13.148172 11.199943 111 H 8.873790 12.112312 12.521242 112 H 7.355865 13.044940 12.755197 113 H 6.322338 14.978989 11.442650 114 H 4.764341 15.244564 10.595929 115 H 5.753842 16.652280 11.114389 116 H 11.277367 16.942319 11.830549 117 H 12.700167 15.915002 11.438174 118 H 11.124826 15.146857 11.801473 119 H 11.933786 17.508661 2.769240 120 H 11.703885 15.787646 2.330106 121 H 13.186682 16.291020 3.192772 122 H 5.610150 14.408870 2.189070 123 H 7.373601 14.216996 1.984379 124 H 6.609772 15.820397 1.698770 125 H 10.945822 12.967960 0.831783 126 H 10.954032 13.874707 2.386045 127 H 9.880399 12.463764 2.190455 128 H 15.952719 15.478014 3.270809 129 H 17.033601 15.683397 4.685881 130 H 15.285821 16.084353 4.831667 131 H 15.771651 15.904064 9.721736 132 H 17.417454 15.213432 9.947770 133 H 16.200517 15.072710 11.257913 134 H 11.256167 10.437954 12.816321 135 H 12.682994 11.371013 13.380128 136 H 12.840827 10.207420 12.011891 137 H 16.256710 11.284397 11.445035 138 H 16.909879 9.675796 11.913881 139 H 15.137598 9.966865 11.926195 140 H 13.560110 4.106369 11.639515 141 H 13.643500 5.856887 11.988264 142 H 15.138716 4.870143 12.024673 143 H 14.058413 3.736259 3.121997 144 H 15.428163 4.750069 2.543838 145 H 13.746125 5.387374 2.509569 146 H 15.860819 11.322518 2.504827 147 H 14.783746 9.907061 2.292565 148 H 16.546229 9.745060 1.979866 149 H 12.900770 7.823005 3.002077 150 H 12.075268 8.915979 1.851868 151 H 12.624566 7.293169 1.297756 152 H 9.144622 2.300266 4.284267 153 H 10.302503 0.945465 4.506013 154 H 10.224055 1.801948 2.930791 155 H 13.265462 2.922855 9.537755 156 H 12.675999 1.265929 9.193390 157 H 12.404557 1.980550 10.816287 158 H 12.314407 7.722192 11.653604 159 H 11.797107 6.559913 12.933220 160 H 11.185530 8.237284 12.953992 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000632 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.217772 Norm of Displacement of Cartesian Coordinates: 0.608909 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 60 -18978.9667541 -0.0017694 0.002597 0.198402 Step 60 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.176937E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.259712E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.198402E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.576313Ha -20.3939028Ha 1.47E-02 28.2m 1 Ef -18978.571627Ha -20.3892173Ha 1.15E-02 28.2m 2 Ef -18978.579545Ha -20.3971349Ha 2.49E-03 28.3m 3 Ef -18978.578898Ha -20.3964878Ha 1.22E-03 28.3m 4 Ef -18978.578781Ha -20.3963705Ha 7.86E-04 28.3m 5 Ef -18978.578742Ha -20.3963322Ha 4.83E-04 28.3m 6 Ef -18978.578748Ha -20.3963375Ha 9.10E-05 28.3m 7 Ef -18978.578762Ha -20.3963519Ha 4.73E-05 28.4m 8 Ef -18978.578771Ha -20.3963607Ha 2.37E-05 28.4m 9 Ef -18978.578773Ha -20.3963625Ha 1.32E-05 28.4m 10 Ef -18978.578774Ha -20.3963635Ha 7.20E-06 28.4m 11 Ef -18978.578773Ha -20.3963631Ha 3.34E-06 28.4m 12 Ef -18978.578773Ha -20.3963628Ha 1.93E-06 28.5m 13 Ef -18978.578773Ha -20.3963627Ha 1.09E-06 28.5m 14 Ef -18978.578773Ha -20.3963627Ha 5.70E-07 28.5m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16671Ha -4.536eV Energy of Lowest Unoccupied Molecular Orbital: -0.12050Ha -3.279eV 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 15.340449 19.806182 17.684217 0.001665 0.002977 -0.000895 df S 13.265543 20.889953 21.605383 -0.001732 -0.000657 -0.000710 df Au 16.155120 20.197740 8.520480 -0.002247 -0.006208 -0.000306 df S 13.982618 21.073194 4.641747 0.000219 -0.000490 0.001008 df Au 17.803683 24.401586 13.136128 -0.002238 0.004305 -0.000947 df Au 22.020991 26.603912 15.940114 0.004508 -0.000561 0.001175 df Au 13.339402 25.379890 10.241082 -0.002773 -0.000316 0.002318 df Au 14.322020 15.320477 13.102052 -0.004268 -0.002629 -0.000131 df Au 10.255368 17.714527 15.762621 -0.004215 -0.001931 0.000551 df Au 15.913779 10.960191 10.275651 -0.002377 -0.003172 -0.000294 df Au 23.002472 22.227084 13.363410 -0.004977 -0.003337 -0.000401 df Au 26.694713 20.141947 16.216678 -0.001414 0.005948 0.000833 df Au 22.054700 26.519687 10.593517 0.001661 0.000399 -0.000743 df Au 26.938747 19.879658 10.755795 0.002456 0.000594 0.000401 df Au 13.456095 20.948124 12.950680 0.006018 -0.000245 -0.003510 df S 7.207515 15.440073 18.265980 -0.000176 0.000170 -0.000302 df S 30.477762 18.530879 8.223628 0.000100 -0.000099 0.000159 df Au 23.829043 16.605151 13.498769 0.004674 0.000360 -0.000257 df Au 20.405758 21.022295 17.835176 -0.000546 -0.000053 0.000864 df S 22.110886 23.220043 21.469474 0.001805 -0.001879 -0.000477 df Au 21.449050 20.526174 8.669897 0.001220 0.002895 0.001548 df S 23.033427 22.232361 4.709519 0.000447 -0.001571 -0.001073 df Au 23.830782 12.000645 16.226360 0.001896 -0.001068 0.000283 df S 21.425865 30.708480 8.934052 -0.001586 -0.000261 0.000105 df S 21.202730 30.542065 18.048420 -0.001093 -0.000465 -0.000608 df Au 19.614232 13.193554 13.254114 -0.004848 0.003061 0.000426 df S 27.356859 9.987535 18.416200 -0.000803 -0.000891 0.000214 df Au 24.097134 11.938483 10.922893 -0.001258 0.000360 0.001832 df S 27.822258 10.104877 9.005393 -0.000660 0.000197 -0.001426 df S 30.340220 18.323566 18.253479 -0.001058 -0.002209 -0.000209 df Au 15.758351 10.867242 15.672366 0.004427 0.001608 -0.001323 df S 12.660835 8.432611 17.940659 0.000318 0.000142 0.001135 df S 13.267270 8.557815 7.443550 -0.000193 -0.000031 0.000570 df S 12.801352 29.088630 7.647413 0.000901 0.000230 -0.000584 df Au 18.787097 15.907513 17.830940 -0.003495 -0.000356 0.000966 df S 18.945259 13.089799 21.418425 0.001833 0.001319 -0.000658 df Au 18.924042 15.832310 8.634460 0.000693 0.003896 -0.002996 df S 19.975474 13.598905 4.835187 0.000639 -0.001150 0.002354 df Au 13.058388 25.399858 15.578905 -0.004436 -0.000328 0.002191 df Au 10.390553 17.720150 10.426151 0.000653 0.003402 0.003922 df S 7.446784 15.206103 8.035989 0.002367 0.000619 -0.002364 df S 12.445418 29.597033 17.155047 0.001946 -0.000019 -0.000430 df Au 9.972995 11.954896 18.086366 -0.000150 -0.000167 0.000558 df Au 10.402737 11.950153 7.626192 -0.000093 -0.000205 -0.000528 df Au 16.810278 29.993718 17.791247 -0.000178 0.000989 0.000451 df Au 17.139458 29.861166 8.199103 -0.000270 0.000066 -0.000110 df Au 28.815422 14.188615 18.310804 0.000578 -0.000199 -0.000548 df Au 29.067454 14.343569 8.579385 -0.000518 0.000227 0.000094 df Au 20.617669 9.777167 6.992895 -0.002254 -0.001227 -0.001622 df S 21.648508 5.778076 8.623597 -0.000588 0.002368 0.000291 df Au 21.155537 5.953422 13.011858 0.004827 -0.002002 0.000371 df Au 20.019676 9.356848 19.234202 0.000551 -0.000950 0.001598 df S 20.480091 5.345336 17.340465 -0.002630 0.001294 -0.000810 df Au 25.968743 24.439560 7.273397 -0.000340 0.000030 0.000249 df S 29.752425 25.844528 9.165722 -0.001500 -0.002948 0.000412 df Au 29.586791 25.867306 13.583220 0.003468 0.004266 0.000605 df Au 25.878416 24.530865 19.520131 -0.000341 0.001946 0.000482 df S 29.948945 25.410765 17.969337 -0.001616 -0.003924 -0.000713 df Au 10.234106 22.081358 6.840197 -0.000164 0.003570 -0.000101 df S 6.224694 23.010181 8.525361 0.000905 -0.002134 0.001080 df Au 6.514681 23.197073 12.942435 -0.000926 -0.002082 0.000593 df Au 9.959162 22.468358 19.102242 0.001835 -0.000010 -0.002366 df S 6.266136 24.114163 17.257627 0.000680 0.000010 0.000328 df Au 18.677300 18.777711 13.152926 0.002987 -0.001949 -0.002925 df C 6.839375 16.443992 4.856731 -0.000064 0.000203 0.000145 df C 14.552363 8.781758 4.222086 -0.000122 -0.000284 0.000044 df C 7.487999 16.456876 21.577634 -0.000260 0.000107 -0.000185 df C 13.620145 7.974724 21.245843 0.000070 0.000066 0.000285 df C 3.700471 22.165984 18.553943 -0.000006 -0.000364 0.000456 df C 5.722152 26.346871 7.681782 0.000347 0.000398 0.000043 df C 13.697378 17.892194 3.288795 0.000358 0.000529 -0.000841 df C 15.079149 23.632899 22.721989 0.000561 -0.000520 0.000077 df C 10.922532 29.524174 20.272428 -0.000197 -0.000055 -0.000003 df C 21.931008 30.281715 21.431388 -0.000075 0.000381 -0.000209 df C 22.903901 31.127561 5.819318 0.000170 0.000049 -0.000002 df C 12.489281 28.129429 4.325209 -0.000231 0.000162 -0.000004 df C 20.504854 24.363459 3.635701 -0.000242 -0.000466 -0.000284 df C 30.247915 29.150625 8.258732 -0.000205 -0.000033 0.000132 df C 30.876958 28.511173 19.207521 -0.000338 -0.001357 -0.000539 df C 22.998604 20.674626 23.634521 -0.000632 0.000718 0.000010 df C 30.390190 19.283254 21.587590 0.000263 0.000397 -0.000020 df C 26.766990 9.459627 21.799440 -0.000075 0.000542 0.000491 df C 27.304223 8.993595 5.758022 -0.000066 0.000136 -0.000152 df C 29.814017 19.336612 4.912514 0.000202 0.000117 0.000223 df C 23.117997 14.877979 4.094452 -0.000379 -0.000299 -0.000183 df C 19.126436 3.636029 7.580591 0.000559 -0.000462 -0.000250 df C 23.568906 4.160381 18.399289 0.000470 0.000393 -0.000059 df C 21.723867 14.002307 23.260135 0.000122 0.000035 -0.000010 df H 5.912016 14.940053 3.770060 -0.000023 -0.000174 -0.000050 df H 8.572334 17.044519 3.902909 0.000057 -0.000052 -0.000151 df H 5.556764 18.058505 5.067833 -0.000003 -0.000187 -0.000039 df H 13.168206 7.921753 2.938928 0.000143 -0.000184 0.000068 df H 16.337083 7.726032 4.160016 0.000145 0.000093 -0.000037 df H 14.906606 10.747334 3.679600 -0.000097 0.000085 0.000022 df H 9.448813 16.381855 22.232233 0.000015 -0.000104 0.000062 df H 6.299667 15.197248 22.719697 -0.000280 0.000227 -0.000219 df H 6.797502 18.405230 21.720995 0.000200 -0.000163 -0.000025 df H 15.211649 6.646035 21.252712 0.000167 0.000068 -0.000030 df H 11.999132 7.150421 22.243721 -0.000132 -0.000162 -0.000208 df H 14.190018 9.752824 22.136036 -0.000205 -0.000062 -0.000099 df H 3.766384 22.344977 20.619905 0.000233 0.000099 0.000431 df H 3.890408 20.182542 17.989613 -0.000265 0.000155 0.000182 df H 1.916048 22.952465 17.845817 0.000032 0.000646 0.000160 df H 3.830033 26.889750 8.334885 -0.000156 0.000127 -0.000286 df H 5.815563 26.498900 5.616235 0.000230 0.000120 0.000158 df H 7.155657 27.558044 8.554269 -0.000365 -0.000266 0.000110 df H 12.899808 16.558026 4.659024 -0.000039 -0.000020 0.000097 df H 15.613089 17.273038 2.791110 -0.000145 -0.000181 0.000435 df H 12.517367 18.004567 1.587752 0.000309 0.000149 0.000189 df H 15.632316 24.862920 21.149964 0.000030 -0.000174 -0.000028 df H 16.789071 22.907426 23.643322 0.000176 0.000120 0.000154 df H 13.921990 24.672991 24.094283 -0.000102 0.000374 -0.000013 df H 11.933210 28.301653 21.599224 0.000033 0.000060 0.000040 df H 8.993721 28.818247 19.994700 -0.000075 0.000020 -0.000049 df H 10.867290 31.469342 20.991607 -0.000273 0.000018 -0.000204 df H 21.288348 32.030391 22.343588 0.000142 0.000022 -0.000103 df H 23.989262 30.103285 21.615357 -0.000171 -0.000075 0.000053 df H 21.017401 28.635717 22.291752 -0.000381 0.000001 0.000148 df H 22.563691 33.086209 5.225452 -0.000025 0.000058 0.000075 df H 22.140179 29.830220 4.401165 -0.000351 0.000055 -0.000094 df H 24.936682 30.793926 6.032888 -0.000216 -0.000037 -0.000028 df H 10.651276 27.194137 4.100602 -0.000021 -0.000183 -0.000095 df H 13.987102 26.824678 3.747791 -0.000162 0.000034 -0.000122 df H 12.552332 29.849906 3.169681 -0.000281 -0.000140 0.000230 df H 20.702253 24.545805 1.578127 -0.000190 -0.000407 -0.000006 df H 20.667708 26.210907 4.545256 0.000731 0.000607 -0.000553 df H 18.666438 23.533942 4.105211 -0.000133 0.000628 0.000683 df H 30.146769 29.263196 6.191129 0.000297 -0.000399 0.000056 df H 32.158726 29.662715 8.885222 0.000765 -0.000806 -0.000049 df H 28.848438 30.400163 9.130200 0.000751 -0.000166 0.000126 df H 29.763271 30.038336 18.367096 0.000680 -0.000053 -0.000072 df H 32.887926 28.762481 18.765499 0.000466 -0.000740 0.000341 df H 30.612191 28.480604 21.263413 -0.000163 -0.000096 0.000023 df H 21.232543 19.771191 24.235273 -0.000100 0.000129 -0.000318 df H 23.959262 21.496689 25.277692 -0.000590 -0.000059 0.000260 df H 24.209474 19.282139 22.697816 0.000359 -0.000174 -0.000163 df H 30.735497 21.326823 21.624048 -0.000285 0.000061 -0.000129 df H 31.948791 18.280550 22.518336 0.000082 0.000211 -0.000122 df H 28.602862 18.854696 22.538256 -0.000204 -0.000250 0.000030 df H 25.604300 7.755752 21.995049 0.000533 0.000122 -0.000131 df H 25.801128 11.058988 22.676591 -0.000525 -0.000029 0.000331 df H 28.606227 9.160282 22.708861 0.000045 0.000057 -0.000295 df H 26.551905 7.067185 5.888833 0.000024 0.000040 -0.000042 df H 29.140137 8.981737 4.794312 -0.000052 0.000034 0.000041 df H 25.961978 10.188473 4.734478 0.000030 0.000011 0.000019 df H 29.969989 21.396472 4.725113 -0.000247 0.000115 -0.000019 df H 27.918937 18.733034 4.338291 -0.000119 -0.000153 -0.000102 df H 31.245531 18.406165 3.734445 -0.000021 0.000221 -0.000143 df H 24.377418 14.799387 5.741292 0.000061 0.000171 0.000037 df H 22.855153 16.860663 3.541286 0.000357 0.000318 0.000719 df H 23.910035 13.790649 2.515217 0.000132 0.000141 0.000056 df H 17.260384 4.368204 8.099226 0.000221 0.000084 -0.000363 df H 19.443430 1.797670 8.485167 0.000057 -0.000069 0.000353 df H 19.282203 3.443854 5.521120 0.000280 -0.000001 -0.000026 df H 25.065930 5.532321 17.987642 0.000038 0.000439 0.000240 df H 23.944851 2.393193 17.381065 0.000620 0.000260 -0.000390 df H 23.457476 3.780896 20.435597 0.000274 -0.000267 0.000111 df H 23.282875 14.575651 22.026542 -0.000749 -0.000138 -0.000009 df H 22.281292 12.403755 24.454866 0.000215 0.000021 -0.000053 df H 21.145760 15.583785 24.465330 -0.000332 -0.000151 0.000066 df binding energy -20.7854636Ha -565.60148eV -13043.336kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3593730Ha Electrostatic = 3.3273338Ha Exchange-correlation = 7.3297543Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3891009Ha ===================== Total DFT-D energy = -18978.9678737Ha Total Energy Binding E Time Iter Ef -18978.967874Ha -20.7854636Ha 28.6m 16 Df binding energy extrapolated to T=0K -20.7854636 Ha -565.60148 eV Evaluating last optimization step: Predicted energy change = -0.000632 Ha Actual energy change = -0.001120 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.117816 10.480980 9.358085 2 S 7.019823 11.054487 11.433076 3 Au 8.548921 10.688184 4.508844 4 S 7.399283 11.151454 2.456307 5 Au 9.421303 12.912763 6.951340 6 Au 11.653007 14.078184 8.435145 7 Au 7.058907 13.430460 5.419347 8 Au 7.578886 8.107247 6.933307 9 Au 5.426907 9.374124 8.341220 10 Au 8.421209 5.799883 5.437640 11 Au 12.172384 11.762066 7.071612 12 Au 14.126234 10.658659 8.581496 13 Au 11.670844 14.033614 5.605848 14 Au 14.255371 10.519862 5.691721 15 Au 7.120659 11.085270 6.853205 16 S 3.814053 8.170535 9.665941 17 S 16.128137 9.806119 4.351756 18 Au 12.609787 8.787068 7.143241 19 Au 10.798262 11.124520 9.437969 20 S 11.700577 12.287517 11.361156 21 Au 11.350349 10.861983 4.587912 22 S 12.188765 11.764859 2.492170 23 Au 12.610707 6.350468 8.586620 24 S 11.338080 16.250228 4.727697 25 S 11.220002 16.162165 9.550812 26 Au 10.379405 6.981728 7.013775 27 S 14.476626 5.285176 9.745433 28 Au 12.751654 6.317573 5.780146 29 S 14.722905 5.347270 4.765449 30 S 16.055353 9.696413 9.659325 31 Au 8.338960 5.750697 8.293459 32 S 6.699825 4.462345 9.493788 33 S 7.020737 4.528601 3.938957 34 S 6.774184 15.393040 4.046837 35 Au 9.941703 8.417893 9.435727 36 S 10.025399 6.926823 11.334142 37 Au 10.014172 8.378097 4.569159 38 S 10.570566 7.196231 2.558671 39 Au 6.910201 13.441026 8.244001 40 Au 5.498444 9.377100 5.517282 41 S 3.940669 8.046723 4.252462 42 S 6.585831 15.662075 9.078060 43 Au 5.277482 6.326259 9.570893 44 Au 5.504891 6.323749 4.035607 45 Au 8.895616 15.871992 9.414722 46 Au 9.069810 15.801848 4.338779 47 Au 15.248464 7.508292 9.689660 48 Au 15.381834 7.590290 4.540015 49 Au 10.910401 5.173854 3.700481 50 S 11.455897 3.057626 4.563411 51 Au 11.195028 3.150415 6.885579 52 Au 10.593956 4.951431 10.178301 53 S 10.837597 2.828630 9.176179 54 Au 13.742067 12.932858 3.848916 55 S 15.744305 13.676335 4.850291 56 Au 15.656656 13.688389 7.187930 57 Au 13.694268 12.981175 10.329609 58 S 15.848299 13.446798 9.508963 59 Au 5.415656 11.684951 3.619676 60 S 3.293966 12.176463 4.511427 61 Au 3.447421 12.275363 6.848842 62 Au 5.270162 11.889743 10.108471 63 S 3.315896 12.760665 9.132343 64 Au 9.883601 9.936737 6.960229 65 C 3.619242 8.701786 2.570072 66 C 7.700779 4.647106 2.234232 67 C 3.962478 8.708604 11.418392 68 C 7.207470 4.220042 11.242816 69 C 1.958205 11.729734 9.818324 70 C 3.028033 13.942163 4.065024 71 C 7.248341 9.468142 1.740356 72 C 7.979542 12.505992 12.023959 73 C 5.779955 15.623520 10.727707 74 C 11.605390 16.024394 11.341002 75 C 12.120222 16.471996 3.079451 76 C 6.609043 14.885453 2.288802 77 C 10.850701 12.892587 1.923930 78 C 16.006507 15.425846 4.370333 79 C 16.339383 15.087463 10.164182 80 C 12.170337 10.940541 12.506850 81 C 16.081796 10.204259 11.423661 82 C 14.164481 5.005819 11.535767 83 C 14.448772 4.759206 3.047014 84 C 15.776898 10.232494 2.599590 85 C 12.233517 7.873088 2.166691 86 C 10.121274 1.924104 4.011476 87 C 12.472128 2.201579 9.736484 88 C 11.495775 7.409702 12.308733 89 H 3.128504 7.905935 1.995030 90 H 4.536284 9.019571 2.065330 91 H 2.940513 9.556149 2.681782 92 H 6.968315 4.192011 1.555214 93 H 8.645212 4.088440 2.201386 94 H 7.888236 5.687244 1.947161 95 H 5.000096 8.668904 11.764791 96 H 3.333640 8.042037 12.022746 97 H 3.597083 9.739628 11.494256 98 H 8.049658 3.516930 11.246451 99 H 6.349667 3.783840 11.770870 100 H 7.509034 5.160972 11.713886 101 H 1.993084 11.824453 10.911584 102 H 2.058715 10.680141 9.519693 103 H 1.013929 12.145921 9.443600 104 H 2.026766 14.229443 4.410631 105 H 3.077463 14.022614 2.971984 106 H 3.786610 14.583089 4.526724 107 H 6.826285 8.762130 2.465449 108 H 8.262091 9.140498 1.476992 109 H 6.623905 9.527607 0.840202 110 H 8.272266 13.156890 11.192079 111 H 8.884394 12.122088 12.511507 112 H 7.367200 13.056385 12.750146 113 H 6.314783 14.976590 11.429817 114 H 4.759272 15.249959 10.580739 115 H 5.750722 16.652859 11.108280 116 H 11.265309 16.949753 11.823718 117 H 12.694571 15.929972 11.438354 118 H 11.121930 15.153369 11.796287 119 H 11.940191 17.508468 2.765190 120 H 11.716078 15.785473 2.328996 121 H 13.195924 16.295444 3.192467 122 H 5.636413 14.390518 2.169945 123 H 7.401656 14.195008 1.983245 124 H 6.642408 15.795890 1.677323 125 H 10.955161 12.989081 0.835109 126 H 10.936880 13.870215 2.405246 127 H 9.877854 12.453626 2.172384 128 H 15.952983 15.485417 3.276204 129 H 17.017665 15.696833 4.701857 130 H 15.265936 16.087074 4.831494 131 H 15.750045 15.895603 9.719449 132 H 17.403541 15.220450 9.930274 133 H 16.199274 15.071287 11.252114 134 H 11.235778 10.462464 12.824754 135 H 12.678695 11.375558 13.376378 136 H 12.811102 10.203669 12.011167 137 H 16.264524 11.285669 11.442953 138 H 16.906572 9.673651 11.916190 139 H 15.135983 9.977475 11.926732 140 H 13.549212 4.104167 11.639279 141 H 13.653369 5.852165 11.999935 142 H 15.137764 4.847413 12.017012 143 H 14.050663 3.739793 3.116236 144 H 15.420297 4.752930 2.537040 145 H 13.738487 5.391508 2.505378 146 H 15.859435 11.322525 2.500422 147 H 14.774065 9.913095 2.295725 148 H 16.534423 9.740123 1.976183 149 H 12.899974 7.831498 3.038161 150 H 12.094426 8.922279 1.873968 151 H 12.652645 7.297697 1.330995 152 H 9.133802 2.311554 4.285926 153 H 10.289020 0.951286 4.490157 154 H 10.203702 1.822409 2.921651 155 H 13.264319 2.927578 9.518650 156 H 12.671069 1.266423 9.197664 157 H 12.413162 2.000764 10.814052 158 H 12.320767 7.713102 11.655944 159 H 11.790752 6.563784 12.940958 160 H 11.189854 8.246584 12.946495 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001486 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.507225 Norm of Displacement of Cartesian Coordinates: 1.341832 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 61 -18978.9678737 -0.0011196 0.003938 0.396602 Step 61 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.111956E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.393785E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.396602E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.568690Ha -20.3862800Ha 1.49E-02 28.7m 1 Ef -18978.572730Ha -20.3903203Ha 1.16E-02 28.7m 2 Ef -18978.580699Ha -20.3982886Ha 2.52E-03 28.7m 3 Ef -18978.580057Ha -20.3976467Ha 1.24E-03 28.7m 4 Ef -18978.579920Ha -20.3975098Ha 7.33E-04 28.7m 5 Ef -18978.579880Ha -20.3974703Ha 3.72E-04 28.8m 6 Ef -18978.579892Ha -20.3974816Ha 1.01E-04 28.8m 7 Ef -18978.579902Ha -20.3974923Ha 5.56E-05 28.8m 8 Ef -18978.579912Ha -20.3975018Ha 2.66E-05 28.8m 9 Ef -18978.579913Ha -20.3975032Ha 1.50E-05 28.8m 10 Ef -18978.579914Ha -20.3975039Ha 8.44E-06 28.9m 11 Ef -18978.579913Ha -20.3975033Ha 4.28E-06 28.9m 12 Ef -18978.579913Ha -20.3975030Ha 2.40E-06 28.9m 13 Ef -18978.579913Ha -20.3975027Ha 1.25E-06 28.9m 14 Ef -18978.579913Ha -20.3975027Ha 6.98E-07 28.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16713Ha -4.548eV Energy of Lowest Unoccupied Molecular Orbital: -0.12060Ha -3.282eV 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 15.336774 19.826271 17.686116 0.001136 0.003713 -0.000690 df S 13.282397 20.925108 21.609761 -0.001998 -0.000063 -0.000904 df Au 16.159494 20.237927 8.514854 -0.002216 -0.005825 -0.000069 df S 13.926452 20.882903 4.624819 -0.000429 -0.001533 0.000881 df Au 17.816391 24.408765 13.134314 -0.002382 0.004243 -0.000861 df Au 22.022894 26.620263 15.930176 0.004259 -0.000262 0.001207 df Au 13.378332 25.390154 10.205578 -0.002763 0.000387 0.001659 df Au 14.332418 15.347154 13.097789 -0.003770 -0.002948 0.000067 df Au 10.260506 17.704924 15.773601 -0.004612 -0.002082 0.000769 df Au 15.901222 10.998450 10.249936 -0.002580 -0.003201 -0.000450 df Au 23.015234 22.233840 13.357299 -0.004469 -0.003430 -0.000900 df Au 26.690886 20.140155 16.221769 -0.001643 0.006029 0.000584 df Au 22.071663 26.521094 10.587442 0.001848 0.000044 -0.000810 df Au 26.940412 19.875458 10.761079 0.002215 0.000478 0.000740 df Au 13.464057 20.975552 12.947943 0.006311 0.000901 -0.003776 df S 7.212289 15.437193 18.292345 -0.000801 0.000666 -0.000643 df S 30.471642 18.527988 8.218713 0.000011 0.000075 0.000227 df Au 23.818023 16.611419 13.495844 0.004130 -0.000034 -0.000274 df Au 20.398947 21.048949 17.835467 -0.000544 -0.000262 0.001327 df S 22.096552 23.264243 21.464237 0.002177 -0.001941 -0.000185 df Au 21.440771 20.537324 8.662915 0.000570 0.002455 0.001247 df S 23.026490 22.246895 4.704891 0.000543 -0.001516 -0.001131 df Au 23.824799 12.020913 16.222179 0.001710 -0.000686 -0.000065 df S 21.457035 30.712438 8.924185 -0.001413 -0.000232 0.000145 df S 21.199349 30.564539 18.024525 -0.000979 -0.000427 -0.000640 df Au 19.618124 13.201238 13.245612 -0.003902 0.003312 0.000830 df S 27.325944 9.981612 18.424504 -0.001508 -0.001510 0.000350 df Au 24.093904 11.947750 10.914443 -0.001462 0.000573 0.001606 df S 27.814972 10.101467 9.005341 -0.000695 0.000352 -0.001257 df S 30.331501 18.321335 18.273547 -0.000824 -0.001780 0.000132 df Au 15.744985 10.887261 15.647359 0.004129 0.001937 -0.001713 df S 12.665251 8.427088 17.908041 0.000864 0.000391 0.001134 df S 13.260728 8.615901 7.395359 -0.000146 -0.000066 0.000503 df S 12.843128 29.066718 7.576150 0.000476 0.000227 -0.000194 df Au 18.807354 15.921941 17.812834 -0.003236 -0.000973 0.000529 df S 18.971828 13.107629 21.409478 0.002982 0.001077 -0.000230 df Au 18.921673 15.851060 8.635308 0.001180 0.003699 -0.003225 df S 19.995249 13.634978 4.835080 -0.000417 -0.000989 0.002470 df Au 13.068053 25.423724 15.564147 -0.003915 -0.000293 0.002511 df Au 10.378762 17.750421 10.442608 0.001015 0.003632 0.003141 df S 7.416866 15.230942 8.076093 0.002486 0.000307 -0.002454 df S 12.440281 29.624350 17.118445 0.001926 0.000219 -0.000650 df Au 9.948992 11.925203 18.098175 -0.000558 -0.000883 0.001214 df Au 10.383373 11.993399 7.622385 -0.000027 -0.000086 -0.000593 df Au 16.806682 30.018051 17.761063 -0.000055 0.000990 0.000499 df Au 17.173091 29.858477 8.175610 -0.000375 0.000019 -0.000087 df Au 28.810663 14.180672 18.333592 0.000936 -0.000183 -0.000565 df Au 29.065352 14.339127 8.578842 -0.000558 0.000256 0.000035 df Au 20.611795 9.805904 6.988141 -0.001923 -0.001096 -0.001383 df S 21.615408 5.790596 8.596537 -0.000290 0.002498 0.000183 df Au 21.112558 5.962786 12.986126 0.004620 -0.001768 0.000450 df Au 20.012158 9.369935 19.218123 0.000198 -0.000922 0.001556 df S 20.458433 5.358022 17.319927 -0.002569 0.001206 -0.000757 df Au 25.970641 24.439454 7.273008 -0.000356 -0.000305 0.000552 df S 29.740123 25.869262 9.179067 -0.001197 -0.002863 0.000349 df Au 29.555517 25.878047 13.597671 0.003038 0.004436 0.001031 df Au 25.874153 24.543945 19.522699 -0.000407 0.002140 0.000480 df S 29.947644 25.406894 17.978846 -0.001564 -0.004309 -0.000496 df Au 10.238337 22.054114 6.839312 0.000222 0.002575 0.000130 df S 6.270540 23.151206 8.528443 0.001178 -0.001180 0.000773 df Au 6.533725 23.222897 12.949911 -0.000809 -0.002663 0.000866 df Au 9.960589 22.446996 19.095927 0.001251 -0.000908 -0.002581 df S 6.229979 24.025612 17.284956 0.000898 0.000187 0.001187 df Au 18.684760 18.791289 13.147904 0.003148 -0.002371 -0.003162 df C 6.770205 16.483567 4.909773 0.000081 0.000332 -0.000076 df C 14.540650 8.892376 4.177650 -0.000191 -0.000408 0.000135 df C 7.550974 16.441856 21.602913 0.000073 0.000185 -0.000397 df C 13.622786 7.930626 21.208168 0.000125 -0.000161 0.000500 df C 3.739028 21.936662 18.501905 0.000210 -0.001619 0.000156 df C 5.863715 26.512380 7.730671 0.000599 0.001037 0.000127 df C 13.629496 17.623687 3.484904 0.000481 0.001011 -0.000608 df C 15.089165 23.678249 22.708389 0.001162 -0.000930 0.000380 df C 10.910307 29.531112 20.231959 -0.000094 -0.000310 -0.000004 df C 21.910911 30.316280 21.411317 -0.000307 0.000193 -0.000269 df C 22.938400 31.121496 5.809682 0.000150 0.000126 0.000041 df C 12.601789 28.038225 4.269163 -0.000186 -0.000137 0.000603 df C 20.478078 24.366094 3.651412 -0.000063 0.000379 -0.000420 df C 30.199827 29.184660 8.282886 -0.000453 0.000571 0.000151 df C 30.857017 28.517272 19.204046 -0.000278 -0.001840 -0.000779 df C 22.961694 20.717701 23.630701 0.000158 0.001705 -0.000928 df C 30.375068 19.295503 21.601833 0.000539 0.000461 -0.000322 df C 26.733963 9.441409 21.805081 -0.000075 0.001132 0.000657 df C 27.290984 8.984148 5.759810 -0.000271 0.000127 -0.000346 df C 29.798344 19.318885 4.905713 0.000450 -0.000007 0.000213 df C 23.157177 14.906129 4.153045 0.000118 -0.000674 -0.000131 df C 19.080387 3.669926 7.529333 0.000102 -0.001210 -0.000647 df C 23.555340 4.172897 18.359496 0.000999 0.000342 -0.000127 df C 21.746445 14.013687 23.251997 -0.000918 -0.000397 0.000343 df H 5.836045 14.982338 3.825461 -0.000029 -0.000115 -0.000004 df H 8.492766 17.092366 3.942785 0.000146 -0.000139 -0.000121 df H 5.484810 18.093083 5.142372 -0.000141 -0.000137 -0.000039 df H 13.149872 8.065878 2.880204 0.000152 -0.000068 0.000111 df H 16.317839 7.826162 4.092133 0.000074 0.000076 -0.000069 df H 14.905743 10.865478 3.669920 -0.000079 0.000153 0.000084 df H 9.524750 16.376777 22.218025 -0.000019 0.000000 -0.000021 df H 6.391184 15.172896 22.764403 -0.000430 0.000296 -0.000119 df H 6.852847 18.384802 21.771948 0.000256 -0.000348 0.000134 df H 15.203596 6.589945 21.202538 0.000046 0.000064 -0.000059 df H 11.993869 7.107494 22.193161 -0.000147 -0.000125 -0.000404 df H 14.201939 9.697790 22.114564 -0.000193 0.000036 -0.000135 df H 3.761741 22.090950 20.570519 0.000313 0.000633 0.000289 df H 4.032650 19.974761 17.907063 -0.000114 0.000108 -0.000076 df H 1.930726 22.651672 17.778178 0.000012 0.000912 0.000453 df H 4.008360 27.110360 8.440674 -0.000447 0.000151 -0.000223 df H 5.903478 26.671431 5.663915 0.000034 -0.000161 0.000136 df H 7.359130 27.668888 8.572354 -0.000479 -0.000177 0.000104 df H 12.901683 16.365985 4.963805 -0.000093 0.000111 0.000092 df H 15.534252 16.998795 2.951477 -0.000031 -0.000126 0.000443 df H 12.383474 17.607965 1.827974 0.000256 -0.000278 0.000393 df H 15.610408 24.918637 21.133211 -0.000143 -0.000063 0.000085 df H 16.815839 22.964161 23.605024 -0.000034 0.000048 -0.000042 df H 13.938512 24.707884 24.094499 -0.000205 0.000540 -0.000144 df H 11.911545 28.290016 21.548206 0.000027 0.000096 0.000011 df H 8.978746 28.836696 19.942775 -0.000135 0.000009 -0.000101 df H 10.862067 31.468705 20.972348 -0.000283 0.000071 -0.000203 df H 21.239630 32.057401 22.317495 0.000176 0.000089 -0.000117 df H 23.970477 30.168502 21.609540 -0.000122 0.000056 0.000075 df H 21.015183 28.658815 22.268284 -0.000299 -0.000045 0.000125 df H 22.586047 33.073288 5.201001 0.000033 0.000107 0.000092 df H 22.189998 29.806748 4.399147 -0.000280 0.000106 -0.000099 df H 24.972975 30.804631 6.030148 -0.000245 -0.000067 -0.000043 df H 10.767063 27.102988 4.020989 -0.000021 -0.000027 -0.000163 df H 14.111095 26.721248 3.749038 -0.000090 0.000141 -0.000554 df H 12.694963 29.732589 3.076727 -0.000170 -0.000201 0.000152 df H 20.724046 24.638845 1.609322 -0.000318 -0.000859 -0.000138 df H 20.559389 26.174949 4.646611 0.000716 0.000488 -0.000528 df H 18.652231 23.464246 4.032658 -0.000424 0.000443 0.000884 df H 30.145065 29.292674 6.213595 0.000621 -0.000495 0.000087 df H 32.088556 29.726174 8.949833 0.000794 -0.000933 -0.000130 df H 28.762107 30.408849 9.127066 0.000613 -0.000350 0.000104 df H 29.696217 30.028889 18.399218 0.000697 -0.000012 0.000011 df H 32.851371 28.810012 18.711767 0.000470 -0.000526 0.000192 df H 30.642319 28.478283 21.266400 -0.000384 0.000119 0.000148 df H 21.184300 19.864216 24.275549 -0.000440 0.000095 0.000007 df H 23.972403 21.522626 25.252016 -0.000845 -0.000047 0.000346 df H 24.113170 19.282171 22.683937 -0.000082 -0.000662 -0.000204 df H 30.751662 21.333753 21.629733 -0.000315 0.000045 -0.000111 df H 31.910622 18.273294 22.548387 -0.000026 0.000191 -0.000082 df H 28.574118 18.903876 22.543006 -0.000269 -0.000204 0.000036 df H 25.531673 7.763430 21.992301 0.000766 -0.000180 -0.000095 df H 25.815521 11.058401 22.701317 -0.000449 0.000030 0.000401 df H 28.569740 9.085425 22.699901 -0.000227 -0.000263 -0.000478 df H 26.535220 7.059362 5.896303 0.000034 -0.000017 -0.000047 df H 29.126298 8.965768 4.794664 0.000013 -0.000018 0.000041 df H 25.949639 10.179393 4.735792 0.000030 -0.000007 0.000042 df H 29.977031 21.375368 4.702967 -0.000290 0.000040 -0.000096 df H 27.891033 18.737352 4.349118 -0.000205 -0.000070 -0.000068 df H 31.209744 18.362059 3.724724 -0.000093 0.000129 -0.000148 df H 24.379057 14.846035 5.829197 0.000202 0.000474 0.000182 df H 22.904982 16.884161 3.577428 0.000319 0.000495 0.000891 df H 23.990086 13.805725 2.604237 0.000232 0.000048 0.000085 df H 17.222429 4.395093 8.083810 0.000361 0.000106 -0.000213 df H 19.407928 1.814402 8.394502 0.000159 0.000047 0.000378 df H 19.218117 3.525315 5.465017 0.000203 0.000252 -0.000069 df H 25.057337 5.520336 17.889467 -0.000025 0.000328 0.000158 df H 23.892880 2.375242 17.383654 0.000354 0.000165 -0.000251 df H 23.475602 3.850529 20.407075 0.000311 -0.000006 0.000136 df H 23.324986 14.548519 22.023052 -0.000384 -0.000088 0.000015 df H 22.278348 12.425212 24.471868 0.000293 -0.000008 -0.000246 df H 21.184661 15.624338 24.426358 -0.000180 0.000189 -0.000153 df binding energy -20.7879826Ha -565.67003eV -13044.917kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.6387888Ha Electrostatic = 3.6032424Ha Exchange-correlation = 7.3321214Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3904799Ha ===================== Total DFT-D energy = -18978.9703926Ha Total Energy Binding E Time Iter Ef -18978.970393Ha -20.7879826Ha 29.0m 16 Df binding energy extrapolated to T=0K -20.7879826 Ha -565.67003 eV Evaluating last optimization step: Predicted energy change = -0.001486 Ha Actual energy change = -0.002519 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.115871 10.491611 9.359089 2 S 7.028742 11.073090 11.435393 3 Au 8.551236 10.709450 4.505866 4 S 7.369561 11.050757 2.447349 5 Au 9.428028 12.916562 6.950379 6 Au 11.654014 14.086837 8.429886 7 Au 7.079509 13.435891 5.400559 8 Au 7.584389 8.121364 6.931051 9 Au 5.429626 9.369043 8.347030 10 Au 8.414564 5.820129 5.424032 11 Au 12.179137 11.765641 7.068378 12 Au 14.124209 10.657711 8.584190 13 Au 11.679821 14.034359 5.602633 14 Au 14.256252 10.517639 5.694518 15 Au 7.124872 11.099784 6.851757 16 S 3.816579 8.169011 9.679892 17 S 16.124898 9.804589 4.349156 18 Au 12.603955 8.790384 7.141693 19 Au 10.794658 11.138624 9.438123 20 S 11.692992 12.310907 11.358385 21 Au 11.345967 10.867884 4.584217 22 S 12.185094 11.772550 2.489721 23 Au 12.607541 6.361193 8.584407 24 S 11.354574 16.252322 4.722475 25 S 11.218212 16.174057 9.538168 26 Au 10.381464 6.985794 7.009276 27 S 14.460267 5.282042 9.749828 28 Au 12.749945 6.322477 5.775675 29 S 14.719049 5.345466 4.765421 30 S 16.050739 9.695233 9.669945 31 Au 8.331887 5.761290 8.280226 32 S 6.702162 4.459423 9.476527 33 S 7.017275 4.559338 3.913455 34 S 6.796291 15.381445 4.009126 35 Au 9.952423 8.425528 9.426146 36 S 10.039459 6.936259 11.329408 37 Au 10.012918 8.388020 4.569608 38 S 10.581030 7.215320 2.558614 39 Au 6.915316 13.453656 8.236192 40 Au 5.492204 9.393118 5.525990 41 S 3.924837 8.059867 4.273685 42 S 6.583113 15.676531 9.058691 43 Au 5.264780 6.310546 9.577142 44 Au 5.494645 6.346634 4.033592 45 Au 8.893713 15.884869 9.398750 46 Au 9.087608 15.800426 4.326346 47 Au 15.245946 7.504088 9.701719 48 Au 15.380722 7.587939 4.539728 49 Au 10.907292 5.189061 3.697965 50 S 11.438381 3.064251 4.549092 51 Au 11.172284 3.155371 6.871962 52 Au 10.589978 4.958356 10.169793 53 S 10.826137 2.835343 9.165311 54 Au 13.743071 12.932802 3.848710 55 S 15.737795 13.689424 4.857353 56 Au 15.640106 13.694073 7.195578 57 Au 13.692012 12.988096 10.330968 58 S 15.847610 13.444749 9.513996 59 Au 5.417894 11.670535 3.619208 60 S 3.318227 12.251090 4.513058 61 Au 3.457498 12.289028 6.852798 62 Au 5.270917 11.878439 10.105130 63 S 3.296763 12.713807 9.146805 64 Au 9.887549 9.943922 6.957571 65 C 3.582638 8.722728 2.598140 66 C 7.694580 4.705643 2.210717 67 C 3.995803 8.700655 11.431769 68 C 7.208868 4.196706 11.222879 69 C 1.978609 11.608381 9.790787 70 C 3.102944 14.029747 4.090895 71 C 7.212419 9.326054 1.844132 72 C 7.984842 12.529990 12.016762 73 C 5.773486 15.627192 10.706292 74 C 11.594755 16.042684 11.330381 75 C 12.138479 16.468786 3.074351 76 C 6.668580 14.837190 2.259144 77 C 10.836532 12.893982 1.932244 78 C 15.981060 15.443857 4.383114 79 C 16.328830 15.090691 10.162344 80 C 12.150805 10.963335 12.504828 81 C 16.073794 10.210740 11.431198 82 C 14.147004 4.996178 11.538752 83 C 14.441767 4.754206 3.047960 84 C 15.768605 10.223114 2.595991 85 C 12.254250 7.887984 2.197697 86 C 10.096906 1.942041 3.984351 87 C 12.464949 2.208202 9.715427 88 C 11.507723 7.415724 12.304427 89 H 3.088302 7.928312 2.024347 90 H 4.494178 9.044891 2.086432 91 H 2.902437 9.574447 2.721226 92 H 6.958613 4.268279 1.524138 93 H 8.635029 4.141427 2.165463 94 H 7.887779 5.749763 1.942038 95 H 5.040281 8.666217 11.757273 96 H 3.382069 8.029151 12.046403 97 H 3.626371 9.728818 11.521219 98 H 8.045396 3.487249 11.219900 99 H 6.346882 3.761124 11.744115 100 H 7.515342 5.131849 11.702523 101 H 1.990628 11.690027 10.885450 102 H 2.133987 10.570188 9.476010 103 H 1.021696 11.986749 9.407807 104 H 2.121133 14.346185 4.466612 105 H 3.123986 14.113914 2.997215 106 H 3.894284 14.641745 4.536295 107 H 6.827277 8.660506 2.626732 108 H 8.220372 8.995375 1.561854 109 H 6.553052 9.317734 0.967322 110 H 8.260672 13.186375 11.183214 111 H 8.898559 12.152110 12.491241 112 H 7.375943 13.074849 12.750260 113 H 6.303318 14.970432 11.402820 114 H 4.751348 15.259722 10.553262 115 H 5.747958 16.652521 11.098089 116 H 11.239528 16.964046 11.809910 117 H 12.684630 15.964484 11.435276 118 H 11.120756 15.165592 11.783868 119 H 11.952021 17.501630 2.752251 120 H 11.742441 15.773052 2.327928 121 H 13.215129 16.301109 3.191017 122 H 5.697684 14.342284 2.127816 123 H 7.467270 14.140275 1.983906 124 H 6.717885 15.733808 1.628134 125 H 10.966693 13.038315 0.851616 126 H 10.879560 13.851187 2.458881 127 H 9.870335 12.416745 2.133991 128 H 15.952081 15.501015 3.288093 129 H 16.980533 15.730414 4.736048 130 H 15.220251 16.091670 4.829836 131 H 15.714561 15.890604 9.736447 132 H 17.384197 15.245602 9.901841 133 H 16.215217 15.070058 11.253694 134 H 11.210249 10.511690 12.846068 135 H 12.685650 11.389283 13.362791 136 H 12.760140 10.203686 12.003823 137 H 16.273079 11.289336 11.445962 138 H 16.886374 9.669811 11.932092 139 H 15.120772 10.003501 11.929245 140 H 13.510780 4.108230 11.637824 141 H 13.660985 5.851854 12.013020 142 H 15.118455 4.807800 12.012270 143 H 14.041834 3.735653 3.120189 144 H 15.412973 4.744480 2.537227 145 H 13.731958 5.386703 2.506073 146 H 15.863162 11.311357 2.488703 147 H 14.759299 9.915380 2.301454 148 H 16.515485 9.716783 1.971039 149 H 12.900841 7.856184 3.084678 150 H 12.120794 8.934713 1.893093 151 H 12.695007 7.305675 1.378103 152 H 9.113717 2.325783 4.277768 153 H 10.270233 0.960140 4.442179 154 H 10.169790 1.865516 2.891962 155 H 13.259772 2.921236 9.466698 156 H 12.643567 1.256924 9.199033 157 H 12.422753 2.037612 10.798959 158 H 12.343051 7.698745 11.654097 159 H 11.789194 6.575139 12.949955 160 H 11.210440 8.268044 12.925872 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001614 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.113384 Norm of Displacement of Cartesian Coordinates: 0.271849 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 62 -18978.9703926 -0.0025189 0.004133 0.072292 Step 62 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.251894E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.413260E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.722918E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.579796Ha -20.3973858Ha 1.47E-02 29.2m 1 Ef -18978.573099Ha -20.3906886Ha 1.15E-02 29.2m 2 Ef -18978.581030Ha -20.3986195Ha 2.46E-03 29.2m 3 Ef -18978.580385Ha -20.3979749Ha 1.21E-03 29.2m 4 Ef -18978.580277Ha -20.3978669Ha 8.16E-04 29.2m 5 Ef -18978.580240Ha -20.3978303Ha 5.59E-04 29.2m 6 Ef -18978.580237Ha -20.3978267Ha 8.81E-05 29.3m 7 Ef -18978.580255Ha -20.3978445Ha 3.92E-05 29.3m 8 Ef -18978.580259Ha -20.3978488Ha 1.80E-05 29.3m 9 Ef -18978.580260Ha -20.3978501Ha 1.08E-05 29.3m 10 Ef -18978.580261Ha -20.3978512Ha 6.32E-06 29.3m 11 Ef -18978.580262Ha -20.3978525Ha 2.21E-06 29.4m 12 Ef -18978.580263Ha -20.3978529Ha 9.70E-07 29.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16722Ha -4.550eV Energy of Lowest Unoccupied Molecular Orbital: -0.12061Ha -3.282eV 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 15.336042 19.829346 17.687681 0.001062 0.003823 -0.000712 df S 13.284906 20.931093 21.612076 -0.001844 -0.000082 -0.000812 df Au 16.160535 20.247106 8.514455 -0.002170 -0.005710 0.000052 df S 13.915389 20.844356 4.622816 -0.000493 -0.001630 0.000842 df Au 17.819139 24.409182 13.135449 -0.002410 0.004231 -0.000843 df Au 22.022815 26.623080 15.929704 0.004189 -0.000187 0.001200 df Au 13.387277 25.390777 10.198931 -0.002716 0.000535 0.001512 df Au 14.335451 15.351794 13.097920 -0.003685 -0.003017 0.000124 df Au 10.262750 17.700730 15.777633 -0.004669 -0.002173 0.000715 df Au 15.898844 11.005881 10.244967 -0.002638 -0.003214 -0.000483 df Au 23.018153 22.234827 13.357403 -0.004429 -0.003413 -0.000980 df Au 26.690228 20.139165 16.224458 -0.001682 0.005980 0.000562 df Au 22.075043 26.520783 10.587797 0.001868 -0.000032 -0.000817 df Au 26.941535 19.873588 10.762357 0.002203 0.000431 0.000751 df Au 13.465930 20.980199 12.948827 0.006363 0.001163 -0.003804 df S 7.216270 15.434111 18.301374 -0.000903 0.000678 -0.000704 df S 30.471327 18.526098 8.218114 0.000002 0.000094 0.000205 df Au 23.816274 16.612269 13.496028 0.004007 -0.000149 -0.000263 df Au 20.397991 21.053709 17.836341 -0.000535 -0.000309 0.001386 df S 22.094099 23.272921 21.464027 0.002117 -0.001854 -0.000185 df Au 21.439473 20.539913 8.662547 0.000436 0.002399 0.001195 df S 23.026146 22.250949 4.705503 0.000555 -0.001471 -0.001147 df Au 23.825168 12.024243 16.221035 0.001650 -0.000599 -0.000159 df S 21.463047 30.712339 8.923045 -0.001397 -0.000210 0.000180 df S 21.197528 30.568313 18.021434 -0.000975 -0.000424 -0.000642 df Au 19.620127 13.201925 13.244301 -0.003696 0.003343 0.000968 df S 27.322480 9.980254 18.424340 -0.001589 -0.001510 0.000387 df Au 24.095327 11.948697 10.914468 -0.001494 0.000620 0.001673 df S 27.816230 10.099055 9.008845 -0.000698 0.000363 -0.001257 df S 30.329417 18.320634 18.279861 -0.000772 -0.001785 0.000166 df Au 15.743913 10.890564 15.642585 0.004075 0.002003 -0.001748 df S 12.668539 8.424805 17.901559 0.000918 0.000488 0.001100 df S 13.258408 8.628584 7.385841 -0.000135 -0.000078 0.000484 df S 12.851985 29.059628 7.560932 0.000408 0.000172 -0.000126 df Au 18.812438 15.924322 17.809359 -0.003146 -0.001102 0.000461 df S 18.978496 13.110697 21.407466 0.003103 0.000946 -0.000174 df Au 18.920926 15.854965 8.635751 0.001208 0.003653 -0.003234 df S 19.998895 13.643258 4.833945 -0.000459 -0.000940 0.002465 df Au 13.069965 25.427112 15.562242 -0.003778 -0.000278 0.002533 df Au 10.375431 17.755525 10.449478 0.001118 0.003631 0.003081 df S 7.408222 15.234920 8.089565 0.002516 0.000251 -0.002530 df S 12.438399 29.628149 17.112541 0.001933 0.000236 -0.000707 df Au 9.950275 11.920185 18.100714 -0.000572 -0.000968 0.001281 df Au 10.377181 12.001741 7.625177 -0.000027 -0.000054 -0.000573 df Au 16.804958 30.021828 17.756194 -0.000050 0.000993 0.000498 df Au 17.179935 29.856276 8.171153 -0.000383 0.000013 -0.000084 df Au 28.809497 14.179330 18.337564 0.000973 -0.000166 -0.000590 df Au 29.067796 14.336391 8.581102 -0.000524 0.000247 0.000066 df Au 20.610456 9.812944 6.986412 -0.001930 -0.001084 -0.001310 df S 21.608543 5.794033 8.589536 -0.000260 0.002435 0.000154 df Au 21.103157 5.967638 12.979088 0.004577 -0.001644 0.000475 df Au 20.011842 9.373284 19.212761 0.000138 -0.000883 0.001500 df S 20.452602 5.361203 17.313331 -0.002540 0.001147 -0.000745 df Au 25.973190 24.439656 7.273937 -0.000318 -0.000380 0.000581 df S 29.739729 25.874184 9.183063 -0.001152 -0.002795 0.000329 df Au 29.550772 25.883099 13.601979 0.002970 0.004391 0.001044 df Au 25.875275 24.548183 19.526856 -0.000379 0.002099 0.000603 df S 29.948241 25.414226 17.983224 -0.001549 -0.004244 -0.000502 df Au 10.237765 22.047522 6.836821 0.000312 0.002309 0.000043 df S 6.278287 23.178093 8.525437 0.001184 -0.000881 0.000723 df Au 6.535421 23.233905 12.947593 -0.000941 -0.002736 0.000875 df Au 9.956247 22.446646 19.101739 0.001014 -0.000955 -0.002379 df S 6.223535 24.015405 17.286582 0.000940 0.000320 0.001268 df Au 18.686804 18.793372 13.147698 0.003180 -0.002465 -0.003193 df C 6.748768 16.490584 4.927101 0.000121 0.000341 -0.000139 df C 14.535439 8.917427 4.168313 -0.000191 -0.000406 0.000150 df C 7.566437 16.436167 21.611818 0.000148 0.000170 -0.000400 df C 13.629229 7.922287 21.199918 0.000138 -0.000198 0.000495 df C 3.743492 21.901106 18.481479 0.000297 -0.001714 0.000054 df C 5.888839 26.542093 7.732986 0.000573 0.001052 0.000091 df C 13.613151 17.572169 3.522923 0.000536 0.001070 -0.000471 df C 15.087459 23.688247 22.706563 0.001162 -0.000930 0.000424 df C 10.908572 29.531778 20.226125 -0.000074 -0.000347 -0.000011 df C 21.906831 30.321680 21.408730 -0.000346 0.000116 -0.000263 df C 22.944964 31.116347 5.808125 0.000121 0.000124 0.000046 df C 12.626660 28.014665 4.258037 -0.000240 -0.000157 0.000697 df C 20.472965 24.367318 3.657848 0.000017 0.000455 -0.000351 df C 30.192271 29.190603 8.286962 -0.000452 0.000623 0.000132 df C 30.854139 28.525951 19.208176 -0.000190 -0.001835 -0.000706 df C 22.959720 20.726645 23.630376 0.000261 0.001728 -0.001072 df C 30.368801 19.295718 21.607775 0.000548 0.000423 -0.000362 df C 26.725693 9.436939 21.803379 -0.000090 0.001136 0.000623 df C 27.292452 8.979091 5.764137 -0.000287 0.000105 -0.000361 df C 29.796009 19.314363 4.904853 0.000455 -0.000023 0.000177 df C 23.162359 14.912807 4.155079 0.000217 -0.000700 -0.000138 df C 19.071869 3.677458 7.517005 -0.000010 -0.001280 -0.000695 df C 23.550055 4.174227 18.349282 0.001047 0.000274 -0.000158 df C 21.754026 14.017663 23.247237 -0.001110 -0.000439 0.000394 df H 5.812325 14.989809 3.844209 -0.000034 -0.000098 0.000004 df H 8.467365 17.102244 3.955163 0.000123 -0.000166 -0.000090 df H 5.462646 18.098592 5.166309 -0.000168 -0.000112 -0.000028 df H 13.142583 8.098204 2.868493 0.000146 -0.000043 0.000109 df H 16.310992 7.849113 4.076791 0.000056 0.000073 -0.000067 df H 14.902489 10.892024 3.667858 -0.000084 0.000160 0.000077 df H 9.542933 16.375439 22.218481 -0.000030 0.000014 -0.000037 df H 6.414770 15.163484 22.777424 -0.000440 0.000278 -0.000077 df H 6.864312 18.377290 21.785999 0.000253 -0.000342 0.000158 df H 15.207312 6.578544 21.190800 0.000021 0.000068 -0.000061 df H 12.000136 7.100974 22.186015 -0.000130 -0.000120 -0.000403 df H 14.212461 9.687443 22.107772 -0.000176 0.000053 -0.000127 df H 3.751331 22.047708 20.550640 0.000304 0.000657 0.000253 df H 4.057853 19.944163 17.881076 -0.000083 0.000085 -0.000136 df H 1.932728 22.601523 17.749661 -0.000039 0.000900 0.000526 df H 4.041596 27.150146 8.455462 -0.000473 0.000137 -0.000198 df H 5.916286 26.701224 5.665995 0.000035 -0.000202 0.000127 df H 7.396650 27.688797 8.566103 -0.000486 -0.000143 0.000155 df H 12.898481 16.329221 5.020908 -0.000112 0.000032 0.000044 df H 15.514575 16.944398 2.980600 -0.000009 -0.000113 0.000432 df H 12.353936 17.535673 1.876118 0.000154 -0.000313 0.000368 df H 15.599585 24.932102 21.130956 -0.000142 -0.000041 0.000083 df H 16.819107 22.978479 23.596715 -0.000079 0.000024 -0.000080 df H 13.937776 24.712959 24.097064 -0.000217 0.000533 -0.000174 df H 11.908432 28.287096 21.539916 0.000018 0.000108 0.000002 df H 8.976246 28.839755 19.936143 -0.000135 -0.000006 -0.000100 df H 10.862526 31.467878 20.970671 -0.000285 0.000080 -0.000185 df H 21.229021 32.060471 22.314624 0.000168 0.000109 -0.000113 df H 23.966742 30.180861 21.608942 -0.000106 0.000089 0.000074 df H 21.015838 28.661194 22.264554 -0.000266 -0.000038 0.000105 df H 22.589772 33.065928 5.194141 0.000047 0.000122 0.000096 df H 22.199930 29.796316 4.400689 -0.000258 0.000111 -0.000097 df H 24.979997 30.803472 6.030185 -0.000239 -0.000083 -0.000050 df H 10.792965 27.078687 4.005336 -0.000028 0.000002 -0.000164 df H 14.138940 26.694812 3.753460 -0.000031 0.000137 -0.000580 df H 12.726605 29.702393 3.056418 -0.000146 -0.000195 0.000117 df H 20.729963 24.663763 1.620465 -0.000356 -0.000947 -0.000185 df H 20.534714 26.165570 4.673654 0.000666 0.000498 -0.000578 df H 18.651010 23.448758 4.016915 -0.000470 0.000447 0.000911 df H 30.147080 29.296673 6.217384 0.000652 -0.000510 0.000092 df H 32.075710 29.739751 8.962413 0.000778 -0.000928 -0.000146 df H 28.746414 30.409905 9.124232 0.000599 -0.000381 0.000118 df H 29.682607 30.034465 18.413095 0.000689 -0.000019 0.000003 df H 32.844388 28.827519 18.704358 0.000468 -0.000478 0.000149 df H 30.652028 28.482075 21.271784 -0.000412 0.000125 0.000175 df H 21.182916 19.879740 24.286029 -0.000438 0.000077 0.000075 df H 23.981942 21.529505 25.245544 -0.000848 -0.000051 0.000348 df H 24.100937 19.285649 22.679971 -0.000166 -0.000637 -0.000193 df H 30.752093 21.332793 21.635689 -0.000322 0.000048 -0.000092 df H 31.898742 18.268924 22.558265 -0.000054 0.000190 -0.000069 df H 28.564515 18.911493 22.545454 -0.000259 -0.000167 0.000037 df H 25.513973 7.765166 21.987866 0.000742 -0.000247 -0.000072 df H 25.815784 11.058103 22.700580 -0.000418 0.000050 0.000355 df H 28.558973 9.070370 22.699193 -0.000234 -0.000251 -0.000447 df H 26.535934 7.054747 5.902527 0.000038 -0.000019 -0.000039 df H 29.127972 8.959083 4.799358 0.000027 -0.000023 0.000041 df H 25.951601 10.173917 4.738959 0.000028 -0.000008 0.000045 df H 29.979918 21.370124 4.699560 -0.000294 0.000033 -0.000100 df H 27.886335 18.737669 4.351550 -0.000199 -0.000048 -0.000056 df H 31.203464 18.352107 3.723621 -0.000095 0.000112 -0.000128 df H 24.380447 14.857829 5.834097 0.000202 0.000483 0.000179 df H 22.909901 16.888780 3.572464 0.000273 0.000504 0.000853 df H 23.999254 13.808242 2.611455 0.000241 0.000055 0.000089 df H 17.214896 4.399660 8.078233 0.000389 0.000087 -0.000173 df H 19.402388 1.818374 8.373393 0.000189 0.000071 0.000352 df H 19.206784 3.542436 5.451911 0.000225 0.000276 -0.000072 df H 25.053983 5.515598 17.867774 -0.000013 0.000316 0.000146 df H 23.879246 2.370459 17.382365 0.000267 0.000179 -0.000195 df H 23.476156 3.863472 20.398788 0.000340 0.000072 0.000118 df H 23.335343 14.545171 22.017952 -0.000261 -0.000051 0.000015 df H 22.282076 12.431932 24.472418 0.000298 -0.000019 -0.000285 df H 21.196092 15.633916 24.415794 -0.000131 0.000247 -0.000170 df binding energy -20.7886143Ha -565.68722eV -13045.313kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.6856323Ha Electrostatic = 3.6497354Ha Exchange-correlation = 7.3321217Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3907614Ha ===================== Total DFT-D energy = -18978.9710244Ha Total Energy Binding E Time Iter Ef -18978.971024Ha -20.7886143Ha 29.5m 14 Df binding energy extrapolated to T=0K -20.7886143 Ha -565.68722 eV Evaluating last optimization step: Predicted energy change = -0.001614 Ha Actual energy change = -0.000632 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.115484 10.493238 9.359918 2 S 7.030069 11.076257 11.436618 3 Au 8.551787 10.714307 4.505656 4 S 7.363707 11.030358 2.446289 5 Au 9.429482 12.916783 6.950980 6 Au 11.653972 14.088327 8.429636 7 Au 7.084242 13.436220 5.397042 8 Au 7.585994 8.123819 6.931121 9 Au 5.430813 9.366823 8.349164 10 Au 8.413306 5.824062 5.421403 11 Au 12.180682 11.766164 7.068433 12 Au 14.123860 10.657187 8.585613 13 Au 11.681610 14.034194 5.602821 14 Au 14.256846 10.516650 5.695194 15 Au 7.125863 11.102243 6.852224 16 S 3.818686 8.167380 9.684670 17 S 16.124732 9.803589 4.348839 18 Au 12.603029 8.790834 7.141790 19 Au 10.794152 11.141143 9.438585 20 S 11.691693 12.315499 11.358274 21 Au 11.345280 10.869254 4.584023 22 S 12.184912 11.774695 2.490045 23 Au 12.607736 6.362955 8.583802 24 S 11.357755 16.252270 4.721872 25 S 11.217249 16.176054 9.536532 26 Au 10.382524 6.986158 7.008582 27 S 14.458434 5.281323 9.749741 28 Au 12.750698 6.322978 5.775688 29 S 14.719715 5.344190 4.767276 30 S 16.049636 9.694862 9.673286 31 Au 8.331320 5.763038 8.277700 32 S 6.703902 4.458215 9.473097 33 S 7.016047 4.566050 3.908419 34 S 6.800977 15.377693 4.001073 35 Au 9.955114 8.426788 9.424307 36 S 10.042987 6.937882 11.328343 37 Au 10.012523 8.390086 4.569842 38 S 10.582959 7.219701 2.558014 39 Au 6.916328 13.455448 8.235184 40 Au 5.490442 9.395819 5.529626 41 S 3.920262 8.061973 4.280813 42 S 6.582118 15.678541 9.055567 43 Au 5.265459 6.307890 9.578485 44 Au 5.491368 6.351048 4.035070 45 Au 8.892801 15.886867 9.396173 46 Au 9.091230 15.799261 4.323988 47 Au 15.245329 7.503378 9.703821 48 Au 15.382015 7.586491 4.540924 49 Au 10.906583 5.192786 3.697050 50 S 11.434748 3.066070 4.545387 51 Au 11.167310 3.157938 6.868238 52 Au 10.589811 4.960128 10.166955 53 S 10.823051 2.837027 9.161820 54 Au 13.744420 12.932909 3.849202 55 S 15.737587 13.692029 4.859468 56 Au 15.637595 13.696746 7.197858 57 Au 13.692606 12.990339 10.333167 58 S 15.847927 13.448629 9.516313 59 Au 5.417592 11.667046 3.617890 60 S 3.322326 12.265318 4.511467 61 Au 3.458396 12.294853 6.851571 62 Au 5.268619 11.878254 10.108205 63 S 3.293353 12.708405 9.147665 64 Au 9.888631 9.945024 6.957462 65 C 3.571294 8.726441 2.607310 66 C 7.691823 4.718899 2.205776 67 C 4.003986 8.697645 11.436482 68 C 7.212278 4.192294 11.218513 69 C 1.980971 11.589566 9.779978 70 C 3.116239 14.045471 4.092120 71 C 7.203769 9.298792 1.864251 72 C 7.983939 12.535281 12.015796 73 C 5.772568 15.627544 10.703205 74 C 11.592596 16.045542 11.329012 75 C 12.141952 16.466062 3.073528 76 C 6.681741 14.824722 2.253256 77 C 10.833827 12.894629 1.935650 78 C 15.977062 15.447002 4.385271 79 C 16.327307 15.095283 10.164529 80 C 12.149760 10.968068 12.504656 81 C 16.070477 10.210854 11.434342 82 C 14.142628 4.993813 11.537851 83 C 14.442544 4.751530 3.050250 84 C 15.767369 10.220721 2.595536 85 C 12.256993 7.891518 2.198773 86 C 10.092398 1.946027 3.977828 87 C 12.462153 2.208906 9.710022 88 C 11.511735 7.417828 12.301908 89 H 3.075750 7.932265 2.034268 90 H 4.480736 9.050118 2.092982 91 H 2.890708 9.577362 2.733893 92 H 6.954755 4.285385 1.517941 93 H 8.631405 4.153572 2.157345 94 H 7.886058 5.763811 1.940947 95 H 5.049903 8.665509 11.757514 96 H 3.394550 8.024170 12.053294 97 H 3.632437 9.724843 11.528654 98 H 8.047363 3.481215 11.213689 99 H 6.350199 3.757674 11.740333 100 H 7.520910 5.126374 11.698929 101 H 1.985119 11.667145 10.874930 102 H 2.147323 10.553996 9.462258 103 H 1.022755 11.960211 9.392716 104 H 2.138721 14.367239 4.474438 105 H 3.130764 14.129679 2.998315 106 H 3.914138 14.652280 4.532987 107 H 6.825582 8.641052 2.656950 108 H 8.209960 8.966589 1.577265 109 H 6.537421 9.279479 0.992799 110 H 8.254945 13.193500 11.182020 111 H 8.900288 12.159687 12.486844 112 H 7.375553 13.077535 12.751617 113 H 6.301671 14.968887 11.398432 114 H 4.750025 15.261341 10.549752 115 H 5.748201 16.652084 11.097201 116 H 11.233914 16.965671 11.808391 117 H 12.682654 15.971024 11.434960 118 H 11.121103 15.166850 11.781895 119 H 11.953993 17.497736 2.748621 120 H 11.747697 15.767532 2.328744 121 H 13.218845 16.300495 3.191036 122 H 5.711391 14.329424 2.119532 123 H 7.482005 14.126286 1.986245 124 H 6.734629 15.717830 1.617387 125 H 10.969824 13.051501 0.857513 126 H 10.866503 13.846223 2.473191 127 H 9.869690 12.408548 2.125660 128 H 15.953148 15.503132 3.290098 129 H 16.973735 15.737598 4.742705 130 H 15.211947 16.092229 4.828336 131 H 15.707359 15.893554 9.743790 132 H 17.380502 15.254866 9.897920 133 H 16.220355 15.072065 11.256543 134 H 11.209516 10.519905 12.851613 135 H 12.690697 11.392924 13.359367 136 H 12.753667 10.205526 12.001724 137 H 16.273307 11.288828 11.449113 138 H 16.880087 9.667498 11.937320 139 H 15.115690 10.007531 11.930540 140 H 13.501413 4.109149 11.635478 141 H 13.661125 5.851696 12.012629 142 H 15.112758 4.799833 12.011896 143 H 14.042212 3.733211 3.123483 144 H 15.413859 4.740942 2.539711 145 H 13.732996 5.383805 2.507749 146 H 15.864689 11.308583 2.486900 147 H 14.756813 9.915547 2.302741 148 H 16.512162 9.711517 1.970455 149 H 12.901577 7.862425 3.087271 150 H 12.123398 8.937157 1.890467 151 H 12.699858 7.307007 1.381922 152 H 9.109731 2.328200 4.274817 153 H 10.267302 0.962242 4.431009 154 H 10.163793 1.874577 2.885027 155 H 13.257997 2.918729 9.455219 156 H 12.636353 1.254393 9.198352 157 H 12.423047 2.044461 10.794574 158 H 12.348532 7.696973 11.651399 159 H 11.791167 6.578695 12.950246 160 H 11.216489 8.273112 12.920282 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002344 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.272495 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 63 -18978.9710244 -0.0006318 0.003879 0.284053 Step 63 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.631751E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.387935E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.284053E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.571200Ha -20.3887900Ha 1.48E-02 29.6m 1 Ef -18978.575050Ha -20.3926404Ha 1.16E-02 29.6m 2 Ef -18978.583036Ha -20.4006255Ha 2.49E-03 29.6m 3 Ef -18978.582414Ha -20.4000038Ha 1.21E-03 29.6m 4 Ef -18978.582275Ha -20.3998651Ha 6.95E-04 29.6m 5 Ef -18978.582242Ha -20.3998324Ha 3.64E-04 29.7m 6 Ef -18978.582253Ha -20.3998432Ha 9.62E-05 29.7m 7 Ef -18978.582266Ha -20.3998561Ha 4.82E-05 29.7m 8 Ef -18978.582273Ha -20.3998632Ha 2.41E-05 29.7m 9 Ef -18978.582275Ha -20.3998648Ha 1.34E-05 29.7m 10 Ef -18978.582276Ha -20.3998658Ha 7.10E-06 29.8m 11 Ef -18978.582276Ha -20.3998657Ha 3.34E-06 29.8m 12 Ef -18978.582276Ha -20.3998655Ha 1.95E-06 29.8m 13 Ef -18978.582275Ha -20.3998654Ha 1.12E-06 29.8m 14 Ef -18978.582275Ha -20.3998654Ha 6.10E-07 29.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16757Ha -4.560eV Energy of Lowest Unoccupied Molecular Orbital: -0.12060Ha -3.282eV 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 15.333185 19.836585 17.699492 0.000843 0.004135 -0.001110 df S 13.291746 20.950027 21.628060 -0.000300 -0.000730 0.000126 df Au 16.167784 20.293674 8.515258 -0.001830 -0.004857 0.000219 df S 13.871594 20.679857 4.618348 -0.000605 -0.001808 0.001126 df Au 17.833330 24.404690 13.147741 -0.002523 0.004158 -0.000775 df Au 22.020956 26.631705 15.935984 0.003824 0.000183 0.001152 df Au 13.433960 25.385247 10.171262 -0.002313 0.001146 0.000780 df Au 14.354253 15.367956 13.102038 -0.003378 -0.003366 0.000453 df Au 10.279649 17.671026 15.802915 -0.004808 -0.002826 0.000033 df Au 15.889489 11.036214 10.223011 -0.002997 -0.003325 -0.000623 df Au 23.033826 22.236295 13.364673 -0.004485 -0.003176 -0.001250 df Au 26.688743 20.130953 16.244967 -0.001776 0.005594 0.000674 df Au 22.091215 26.515330 10.597535 0.001909 -0.000438 -0.000860 df Au 26.950972 19.861190 10.769950 0.002290 0.000127 0.000585 df Au 13.476439 20.995301 12.958855 0.006528 0.002487 -0.003784 df S 7.247959 15.411676 18.357955 -0.001112 0.000247 -0.000860 df S 30.475379 18.512389 8.218668 0.000012 0.000102 -0.000052 df Au 23.811735 16.613298 13.500297 0.003387 -0.000790 -0.000144 df Au 20.396274 21.069868 17.843754 -0.000441 -0.000532 0.001461 df S 22.085221 23.307047 21.467388 0.001206 -0.001029 -0.000456 df Au 21.436782 20.552575 8.665772 -0.000223 0.002333 0.000964 df S 23.027123 22.275698 4.714721 0.000533 -0.001041 -0.001202 df Au 23.835530 12.034579 16.215012 0.001279 -0.000203 -0.000567 df S 21.489838 30.706575 8.922576 -0.001412 -0.000075 0.000453 df S 21.184446 30.579582 18.017561 -0.001047 -0.000450 -0.000644 df Au 19.635757 13.199784 13.239127 -0.002758 0.003396 0.001828 df S 27.322284 9.973276 18.415401 -0.001656 -0.000995 0.000553 df Au 24.112311 11.948206 10.920541 -0.001569 0.000809 0.002362 df S 27.835446 10.081055 9.037971 -0.000686 0.000328 -0.001391 df S 30.319700 18.316110 18.318610 -0.000569 -0.002197 0.000148 df Au 15.747752 10.900784 15.621369 0.003883 0.002310 -0.001737 df S 12.692340 8.410522 17.871287 0.000917 0.001056 0.000838 df S 13.245229 8.686968 7.343585 -0.000057 -0.000207 0.000380 df S 12.895394 29.013921 7.488423 0.000121 -0.000193 0.000094 df Au 18.840230 15.931151 17.793647 -0.002560 -0.001675 0.000254 df S 19.014369 13.120442 21.396154 0.003074 0.000063 -0.000056 df Au 18.917459 15.872537 8.638420 0.001103 0.003392 -0.003068 df S 20.015747 13.685428 4.822822 0.000146 -0.000680 0.002262 df Au 13.078935 25.433531 15.558268 -0.003119 -0.000331 0.002487 df Au 10.356788 17.772781 10.496556 0.001734 0.003407 0.003394 df S 7.359469 15.244297 8.176028 0.002617 -0.000014 -0.003121 df S 12.426530 29.635019 17.093542 0.001993 0.000178 -0.000997 df Au 9.984434 11.905638 18.110713 -0.000322 -0.001038 0.001200 df Au 10.341014 12.034014 7.654314 -0.000103 0.000175 -0.000362 df Au 16.793002 30.031437 17.741156 -0.000114 0.001022 0.000462 df Au 17.212353 29.837386 8.152360 -0.000363 0.000012 -0.000082 df Au 28.805281 14.174242 18.352707 0.000968 -0.000035 -0.000784 df Au 29.091454 14.316946 8.600827 -0.000213 0.000140 0.000369 df Au 20.606755 9.850000 6.972532 -0.002256 -0.001101 -0.000950 df S 21.577588 5.813821 8.550989 -0.000238 0.001760 0.000065 df Au 21.059890 6.002786 12.938929 0.004302 -0.000783 0.000593 df Au 20.018730 9.390567 19.177939 0.000035 -0.000505 0.001003 df S 20.424930 5.377131 17.272553 -0.002292 0.000741 -0.000669 df Au 25.990904 24.444309 7.281518 -0.000086 -0.000656 0.000643 df S 29.746225 25.897554 9.201082 -0.001045 -0.002269 0.000201 df Au 29.535819 25.914617 13.621457 0.002739 0.003871 0.000803 df Au 25.887760 24.569524 19.557957 -0.000044 0.001552 0.001565 df S 29.952862 25.474518 18.007113 -0.001436 -0.003436 -0.000712 df Au 10.230748 22.014967 6.814841 0.000568 0.001376 -0.000625 df S 6.304269 23.284949 8.491596 0.001183 0.000596 0.000444 df Au 6.536407 23.302760 12.916638 -0.002137 -0.002840 0.000656 df Au 9.919124 22.459822 19.154227 -0.000404 -0.000497 -0.000547 df S 6.202259 24.005197 17.272405 0.001121 0.001048 0.000960 df Au 18.699436 18.798487 13.150057 0.003341 -0.002923 -0.003246 df C 6.621682 16.511659 5.036417 0.000203 0.000349 -0.000390 df C 14.503379 9.037317 4.125276 -0.000113 -0.000195 0.000230 df C 7.643299 16.406240 21.667259 0.000416 -0.000009 -0.000240 df C 13.678503 7.889476 21.159722 0.000167 -0.000284 0.000259 df C 3.744224 21.804456 18.351675 0.001126 -0.000838 -0.000085 df C 5.976186 26.652549 7.705535 -0.000069 0.000950 -0.000043 df C 13.532514 17.360518 3.682414 0.000023 0.000746 -0.000068 df C 15.061555 23.733505 22.704401 0.000612 -0.000643 0.000550 df C 10.904597 29.531326 20.211406 -0.000008 -0.000399 -0.000057 df C 21.887557 30.336784 21.406286 -0.000426 -0.000327 -0.000168 df C 22.973730 31.076470 5.804140 -0.000068 0.000048 0.000094 df C 12.750298 27.885328 4.208471 -0.000486 -0.000160 0.000724 df C 20.445413 24.376413 3.709750 -0.000747 0.000087 0.000399 df C 30.167026 29.215421 8.298770 -0.000298 0.000377 -0.000093 df C 30.843004 28.590757 19.238462 0.000201 -0.001218 -0.000052 df C 22.973864 20.766488 23.635354 0.000389 0.001205 -0.001346 df C 30.327034 19.286600 21.648302 0.000294 -0.000002 -0.000380 df C 26.686287 9.413283 21.783262 -0.000104 0.000740 0.000244 df C 27.317688 8.945632 5.798293 -0.000227 -0.000063 -0.000303 df C 29.792122 19.291183 4.904688 0.000300 -0.000065 -0.000100 df C 23.176161 14.949061 4.123795 0.000682 -0.000590 -0.000203 df C 19.032729 3.718985 7.457004 -0.000458 -0.001128 -0.000764 df C 23.520111 4.174592 18.293661 0.000817 -0.000340 -0.000258 df C 21.803024 14.040998 23.208855 -0.001680 -0.000388 0.000381 df H 5.671917 15.011339 3.964987 -0.000060 -0.000004 0.000045 df H 8.313883 17.141767 4.032013 -0.000103 -0.000299 0.000123 df H 5.331484 18.110269 5.313787 -0.000239 -0.000022 0.000057 df H 13.098549 8.252358 2.816768 0.000087 0.000026 0.000045 df H 16.270961 7.959463 4.003025 -0.000023 0.000059 -0.000022 df H 14.879128 11.018114 3.658147 -0.000131 0.000099 -0.000080 df H 9.631221 16.377126 22.237483 -0.000103 0.000053 -0.000074 df H 6.537397 15.110172 22.851417 -0.000330 0.000138 0.000174 df H 6.910970 18.335515 21.860244 0.000171 -0.000156 0.000214 df H 15.241189 6.528470 21.133607 -0.000100 0.000099 -0.000048 df H 12.053242 7.084547 22.165220 0.000028 -0.000106 -0.000241 df H 14.289228 9.646671 22.065816 -0.000060 0.000115 -0.000027 df H 3.660318 21.912326 20.420685 -0.000042 0.000194 0.000002 df H 4.141016 19.867529 17.737616 -0.000323 0.000126 -0.000255 df H 1.937907 22.446152 17.558502 -0.000327 0.000233 0.000551 df H 4.167314 27.297930 8.488541 -0.000366 -0.000055 0.000016 df H 5.939539 26.806369 5.637949 0.000108 -0.000299 0.000009 df H 7.537363 27.764356 8.487905 -0.000253 -0.000181 0.000352 df H 12.869822 16.185091 5.257658 0.000051 -0.000113 0.000125 df H 15.414186 16.710768 3.096458 0.000130 -0.000085 0.000219 df H 12.217283 17.251620 2.082202 0.000022 -0.000396 0.000171 df H 15.521472 24.999061 21.129006 -0.000009 0.000113 -0.000071 df H 16.821671 23.053116 23.560426 -0.000207 -0.000086 -0.000207 df H 13.914094 24.723006 24.121114 -0.000239 0.000316 -0.000288 df H 11.900264 28.271848 21.513680 -0.000046 0.000165 -0.000037 df H 8.967547 28.851012 19.925075 -0.000090 -0.000117 -0.000036 df H 10.873038 31.461574 20.972170 -0.000264 0.000102 -0.000043 df H 21.177556 32.061626 22.314838 0.000055 0.000208 -0.000064 df H 23.949121 30.229188 21.612160 -0.000028 0.000218 0.000041 df H 21.021694 28.660194 22.254810 -0.000060 0.000073 -0.000033 df H 22.603041 33.012105 5.156802 0.000097 0.000169 0.000090 df H 22.245537 29.725499 4.417156 -0.000130 0.000193 -0.000102 df H 25.011350 30.785338 6.034083 -0.000168 -0.000200 -0.000096 df H 10.922988 26.942459 3.936556 -0.000063 0.000120 -0.000109 df H 14.277199 26.552113 3.789501 0.000278 -0.000063 -0.000128 df H 12.883222 29.537745 2.959713 -0.000125 -0.000049 -0.000153 df H 20.752455 24.812164 1.704817 -0.000552 -0.001030 -0.000095 df H 20.407797 26.106147 4.839857 0.000868 0.000501 -0.000841 df H 18.651346 23.371054 3.948436 0.000173 0.000669 0.000416 df H 30.164365 29.310797 6.228281 0.000622 -0.000524 0.000093 df H 32.023280 29.805252 9.013086 0.000626 -0.000708 -0.000200 df H 28.683510 30.413341 9.100431 0.000676 -0.000408 0.000270 df H 29.618151 30.084082 18.497584 0.000590 -0.000106 -0.000176 df H 32.811206 28.933421 18.677487 0.000522 -0.000335 0.000070 df H 30.709282 28.512836 21.306486 -0.000287 -0.000123 0.000264 df H 21.210188 19.936277 24.346265 -0.000235 -0.000053 0.000170 df H 24.052500 21.569697 25.214012 -0.000483 -0.000070 0.000286 df H 24.077465 19.311082 22.666066 -0.000429 -0.000214 0.000034 df H 30.741368 21.318069 21.683713 -0.000336 0.000126 0.000028 df H 31.828055 18.236935 22.619278 -0.000169 0.000231 -0.000042 df H 28.505382 18.934058 22.563060 -0.000091 0.000113 0.000048 df H 25.426452 7.774052 21.949699 0.000282 -0.000470 0.000081 df H 25.810419 11.054675 22.675246 -0.000214 0.000127 -0.000067 df H 28.500613 9.001466 22.699356 -0.000131 0.000048 -0.000067 df H 26.557433 7.023668 5.946706 0.000057 0.000005 0.000035 df H 29.155083 8.917811 4.837184 0.000075 -0.000015 0.000046 df H 25.980116 10.137294 4.764699 0.000004 0.000007 0.000043 df H 30.002760 21.343473 4.690927 -0.000276 0.000031 -0.000052 df H 27.872585 18.737945 4.363796 -0.000086 0.000071 0.000017 df H 31.182727 18.304453 3.723895 -0.000045 0.000023 0.000022 df H 24.393130 14.921838 5.803430 0.000037 0.000304 0.000076 df H 22.912500 16.910890 3.500465 -0.000073 0.000431 0.000377 df H 24.012924 13.819825 2.598461 0.000146 0.000190 0.000071 df H 17.179268 4.425939 8.047202 0.000479 -0.000062 0.000006 df H 19.376689 1.843561 8.271661 0.000371 0.000133 0.000153 df H 19.154831 3.624130 5.389074 0.000410 0.000238 -0.000057 df H 25.035967 5.485215 17.763763 0.000217 0.000401 0.000097 df H 23.812646 2.344607 17.366800 -0.000009 0.000408 0.000073 df H 23.467798 3.913748 20.350142 0.000427 0.000404 -0.000074 df H 23.389749 14.538193 21.970429 0.000394 0.000197 -0.000001 df H 22.321010 12.471200 24.459018 0.000249 -0.000072 -0.000384 df H 21.263925 15.680605 24.353407 0.000124 0.000368 -0.000087 df binding energy -20.7918586Ha -565.77550eV -13047.349kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.8523023Ha Electrostatic = 3.8158936Ha Exchange-correlation = 7.3306210Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3919932Ha ===================== Total DFT-D energy = -18978.9742686Ha Total Energy Binding E Time Iter Ef -18978.974269Ha -20.7918586Ha 29.9m 16 Df binding energy extrapolated to T=0K -20.7918586 Ha -565.77550 eV Evaluating last optimization step: Predicted energy change = -0.002344 Ha Actual energy change = -0.003244 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.113972 10.497069 9.366168 2 S 7.033689 11.086277 11.445077 3 Au 8.555623 10.738950 4.506080 4 S 7.340531 10.943309 2.443924 5 Au 9.436992 12.914406 6.957485 6 Au 11.652988 14.092891 8.432960 7 Au 7.108945 13.433294 5.382400 8 Au 7.595943 8.132372 6.933300 9 Au 5.439756 9.351104 8.362542 10 Au 8.408355 5.840113 5.409785 11 Au 12.188976 11.766941 7.072281 12 Au 14.123075 10.652842 8.596466 13 Au 11.690167 14.031308 5.607974 14 Au 14.261840 10.510089 5.699212 15 Au 7.131424 11.110235 6.857531 16 S 3.835455 8.155508 9.714611 17 S 16.126876 9.796334 4.349132 18 Au 12.600628 8.791379 7.144049 19 Au 10.793243 11.149694 9.442508 20 S 11.686996 12.333558 11.360053 21 Au 11.343857 10.875954 4.585729 22 S 12.185429 11.787792 2.494923 23 Au 12.613219 6.368425 8.580615 24 S 11.371932 16.249220 4.721624 25 S 11.210326 16.182018 9.534483 26 Au 10.390795 6.985025 7.005844 27 S 14.458330 5.277630 9.745010 28 Au 12.759686 6.322718 5.778901 29 S 14.729884 5.334665 4.782688 30 S 16.044494 9.692468 9.693791 31 Au 8.333351 5.768446 8.266472 32 S 6.716497 4.450657 9.457078 33 S 7.009073 4.596946 3.886058 34 S 6.823949 15.353506 3.962703 35 Au 9.969820 8.430402 9.415992 36 S 10.061971 6.943039 11.322357 37 Au 10.010688 8.399385 4.571255 38 S 10.591877 7.242017 2.552128 39 Au 6.921074 13.458845 8.233081 40 Au 5.480576 9.404951 5.554538 41 S 3.894463 8.066935 4.326568 42 S 6.575836 15.682177 9.045513 43 Au 5.283535 6.300192 9.583777 44 Au 5.472229 6.368126 4.050488 45 Au 8.886474 15.891952 9.388215 46 Au 9.108385 15.789265 4.314043 47 Au 15.243098 7.500686 9.711834 48 Au 15.394534 7.576202 4.551361 49 Au 10.904625 5.212396 3.689705 50 S 11.418368 3.076542 4.524989 51 Au 11.144414 3.176537 6.846987 52 Au 10.593456 4.969274 10.148528 53 S 10.808407 2.845455 9.140242 54 Au 13.753794 12.935371 3.853213 55 S 15.741024 13.704395 4.869003 56 Au 15.629683 13.713424 7.208165 57 Au 13.699213 13.001632 10.349625 58 S 15.850372 13.480534 9.528954 59 Au 5.413879 11.649819 3.606259 60 S 3.336075 12.321864 4.493559 61 Au 3.458918 12.331290 6.835191 62 Au 5.248974 11.885226 10.135980 63 S 3.282094 12.703003 9.140163 64 Au 9.895315 9.947731 6.958711 65 C 3.504043 8.737594 2.665157 66 C 7.674858 4.782342 2.183002 67 C 4.044660 8.681808 11.465819 68 C 7.238352 4.174931 11.197242 69 C 1.981358 11.538421 9.711288 70 C 3.162461 14.103921 4.077593 71 C 7.161098 9.186790 1.948649 72 C 7.970232 12.559230 12.014652 73 C 5.770464 15.627305 10.695416 74 C 11.582396 16.053535 11.327719 75 C 12.157175 16.444959 3.071419 76 C 6.747167 14.756280 2.227027 77 C 10.819246 12.899442 1.963115 78 C 15.963702 15.460135 4.391520 79 C 16.321415 15.129577 10.180555 80 C 12.157245 10.989152 12.507291 81 C 16.048375 10.206029 11.455788 82 C 14.121775 4.981295 11.527206 83 C 14.455898 4.733825 3.068324 84 C 15.765312 10.208454 2.595449 85 C 12.264296 7.910702 2.182218 86 C 10.071686 1.968002 3.946077 87 C 12.446307 2.209099 9.680588 88 C 11.537663 7.430176 12.281597 89 H 3.001449 7.943659 2.098181 90 H 4.399517 9.071033 2.133650 91 H 2.821300 9.583542 2.811935 92 H 6.931454 4.366960 1.490569 93 H 8.610222 4.211966 2.118310 94 H 7.873695 5.830535 1.935808 95 H 5.096623 8.666402 11.767569 96 H 3.459441 7.995959 12.092449 97 H 3.657128 9.702737 11.567943 98 H 8.065290 3.454717 11.183423 99 H 6.378301 3.748981 11.729329 100 H 7.561534 5.104798 11.676727 101 H 1.936957 11.595503 10.806161 102 H 2.191331 10.513443 9.386342 103 H 1.025496 11.877992 9.291559 104 H 2.205248 14.445442 4.491942 105 H 3.143069 14.185320 2.983474 106 H 3.988601 14.692264 4.491606 107 H 6.810416 8.564781 2.782233 108 H 8.156836 8.842958 1.638575 109 H 6.465108 9.129164 1.101854 110 H 8.213609 13.228933 11.180988 111 H 8.901645 12.199184 12.467640 112 H 7.363022 13.082851 12.764344 113 H 6.297349 14.960818 11.384549 114 H 4.745421 15.267298 10.543896 115 H 5.753764 16.648748 11.097994 116 H 11.206680 16.966282 11.808504 117 H 12.673329 15.996598 11.436663 118 H 11.124201 15.166322 11.776738 119 H 11.961014 17.469254 2.728862 120 H 11.771831 15.730057 2.337458 121 H 13.235436 16.290900 3.193099 122 H 5.780197 14.257335 2.083136 123 H 7.555169 14.050773 2.005318 124 H 6.817508 15.630701 1.566213 125 H 10.981726 13.130032 0.902150 126 H 10.799341 13.814778 2.561142 127 H 9.869868 12.367429 2.089422 128 H 15.962294 15.510606 3.295864 129 H 16.945990 15.772260 4.769520 130 H 15.178660 16.094047 4.815740 131 H 15.673251 15.919811 9.788500 132 H 17.362942 15.310907 9.883700 133 H 16.250652 15.088343 11.274907 134 H 11.223948 10.549824 12.883489 135 H 12.728035 11.414192 13.342680 136 H 12.741246 10.218984 11.994366 137 H 16.267632 11.281036 11.474527 138 H 16.842681 9.650571 11.969606 139 H 15.084399 10.019472 11.939857 140 H 13.455099 4.113851 11.615280 141 H 13.658285 5.849882 11.999223 142 H 15.081875 4.763371 12.011982 143 H 14.053589 3.716765 3.146861 144 H 15.428205 4.719103 2.559727 145 H 13.748085 5.364425 2.521370 146 H 15.876777 11.294479 2.482332 147 H 14.749537 9.915694 2.309221 148 H 16.501188 9.686300 1.970601 149 H 12.908289 7.896297 3.071043 150 H 12.124773 8.948858 1.852366 151 H 12.707092 7.313136 1.375046 152 H 9.090877 2.342106 4.258396 153 H 10.253702 0.975571 4.377174 154 H 10.136300 1.917807 2.851775 155 H 13.248463 2.902651 9.400178 156 H 12.601110 1.240713 9.190115 157 H 12.418624 2.071066 10.768831 158 H 12.377322 7.693281 11.626250 159 H 11.811770 6.599475 12.943155 160 H 11.252385 8.297819 12.887268 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001595 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.136891 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 64 -18978.9742686 -0.0032443 0.002533 0.190169 Step 64 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.324427E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.253315E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.190169E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.573802Ha -20.3913923Ha 1.48E-02 30.0m 1 Ef -18978.576263Ha -20.3938526Ha 1.16E-02 30.0m 2 Ef -18978.584227Ha -20.4018174Ha 2.48E-03 30.0m 3 Ef -18978.583618Ha -20.4012082Ha 1.20E-03 30.1m 4 Ef -18978.583487Ha -20.4010768Ha 7.03E-04 30.1m 5 Ef -18978.583457Ha -20.4010469Ha 3.88E-04 30.1m 6 Ef -18978.583468Ha -20.4010584Ha 9.30E-05 30.1m 7 Ef -18978.583484Ha -20.4010738Ha 4.20E-05 30.1m 8 Ef -18978.583488Ha -20.4010779Ha 2.01E-05 30.2m 9 Ef -18978.583489Ha -20.4010792Ha 1.15E-05 30.2m 10 Ef -18978.583490Ha -20.4010801Ha 6.82E-06 30.2m 11 Ef -18978.583491Ha -20.4010809Ha 2.75E-06 30.2m 12 Ef -18978.583491Ha -20.4010813Ha 1.36E-06 30.2m 13 Ef -18978.583492Ha -20.4010815Ha 8.20E-07 30.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16790Ha -4.569eV Energy of Lowest Unoccupied Molecular Orbital: -0.12060Ha -3.282eV 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 15.330116 19.836914 17.712592 0.000534 0.004406 -0.001513 df S 13.297475 20.961060 21.644181 0.001058 -0.001448 0.000875 df Au 16.179937 20.341280 8.516811 -0.001296 -0.003581 0.000541 df S 13.848263 20.545123 4.615774 -0.000737 -0.002012 0.001011 df Au 17.849204 24.393807 13.164660 -0.002619 0.004051 -0.000713 df Au 22.019290 26.633799 15.949622 0.003577 0.000490 0.001213 df Au 13.485036 25.372711 10.146015 -0.001871 0.001619 0.000158 df Au 14.374538 15.379245 13.106867 -0.003113 -0.003761 0.000799 df Au 10.299542 17.637749 15.829174 -0.004891 -0.003466 -0.000828 df Au 15.879728 11.060810 10.202512 -0.003427 -0.003445 -0.000756 df Au 23.051512 22.232821 13.377693 -0.004430 -0.002969 -0.001527 df Au 26.689152 20.118294 16.271767 -0.001765 0.005342 0.000952 df Au 22.109170 26.504156 10.612952 0.001982 -0.000895 -0.000961 df Au 26.960691 19.849993 10.782110 0.002286 -0.000113 0.000465 df Au 13.488150 21.003939 12.970974 0.006495 0.003751 -0.003569 df S 7.281252 15.394251 18.417639 -0.001019 -0.000305 -0.000758 df S 30.480346 18.501352 8.223983 0.000040 0.000106 -0.000298 df Au 23.809807 16.610589 13.507609 0.002777 -0.001331 -0.000007 df Au 20.395345 21.078153 17.853740 -0.000348 -0.000692 0.001419 df S 22.074786 23.329050 21.476066 0.000271 -0.000254 -0.000859 df Au 21.438682 20.561924 8.672791 -0.000920 0.002355 0.000695 df S 23.026241 22.301638 4.726366 0.000519 -0.000656 -0.001281 df Au 23.852906 12.038235 16.210710 0.001009 0.000136 -0.000764 df S 21.517339 30.693428 8.923414 -0.001483 -0.000001 0.000723 df S 21.170027 30.583088 18.022957 -0.001084 -0.000554 -0.000651 df Au 19.653660 13.192129 13.233666 -0.002072 0.003422 0.002604 df S 27.337296 9.964285 18.401086 -0.001451 -0.000419 0.000633 df Au 24.133745 11.944076 10.925994 -0.001562 0.000865 0.002862 df S 27.861212 10.063793 9.066779 -0.000654 0.000253 -0.001509 df S 30.312774 18.309978 18.360692 -0.000516 -0.002686 0.000071 df Au 15.754929 10.906102 15.600726 0.003772 0.002632 -0.001736 df S 12.710702 8.398985 17.839874 0.000796 0.001514 0.000627 df S 13.231507 8.739123 7.304073 -0.000014 -0.000321 0.000220 df S 12.941958 28.960093 7.416366 -0.000249 -0.000522 0.000271 df Au 18.867158 15.933655 17.778975 -0.001933 -0.002072 0.000161 df S 19.047060 13.127779 21.385796 0.002814 -0.000661 0.000027 df Au 18.915120 15.887552 8.642285 0.001059 0.003124 -0.002805 df S 20.036599 13.728695 4.810525 0.001034 -0.000480 0.001968 df Au 13.087951 25.431810 15.556382 -0.002721 -0.000729 0.002535 df Au 10.336975 17.785907 10.550104 0.002343 0.003243 0.004097 df S 7.310525 15.244348 8.274583 0.002534 -0.000242 -0.003628 df S 12.413406 29.633009 17.080111 0.001961 0.000012 -0.001196 df Au 10.026369 11.903833 18.116311 0.000050 -0.000897 0.000838 df Au 10.303988 12.057215 7.692516 -0.000242 0.000437 -0.000108 df Au 16.779657 30.033158 17.732641 -0.000196 0.001058 0.000429 df Au 17.246831 29.810694 8.133043 -0.000249 0.000040 -0.000114 df Au 28.806798 14.168136 18.365002 0.000849 0.000104 -0.000957 df Au 29.115442 14.300217 8.621396 0.000034 0.000015 0.000625 df Au 20.610270 9.887842 6.955181 -0.002566 -0.001141 -0.000761 df S 21.548884 5.836403 8.516698 -0.000207 0.001013 0.000077 df Au 21.018688 6.039371 12.902390 0.003926 -0.000025 0.000648 df Au 20.026426 9.406175 19.144608 -0.000004 -0.000121 0.000500 df S 20.402078 5.391074 17.234942 -0.001949 0.000381 -0.000584 df Au 26.006037 24.452159 7.287821 0.000089 -0.000833 0.000760 df S 29.753919 25.920807 9.209896 -0.000987 -0.001727 0.000059 df Au 29.517912 25.938758 13.630364 0.002507 0.003371 0.000502 df Au 25.892903 24.583846 19.583953 0.000207 0.001080 0.002281 df S 29.948494 25.525932 18.020351 -0.001205 -0.002701 -0.000958 df Au 10.235238 21.978277 6.793523 0.000647 0.000855 -0.000912 df S 6.332548 23.353467 8.449061 0.001285 0.001522 0.000042 df Au 6.548461 23.357249 12.875534 -0.003103 -0.002690 0.000242 df Au 9.894357 22.470720 19.192792 -0.001396 0.000118 0.000945 df S 6.199311 24.005705 17.243071 0.001184 0.001492 0.000582 df Au 18.713862 18.798685 13.154575 0.003480 -0.003358 -0.003243 df C 6.493360 16.515946 5.157629 0.000120 0.000438 -0.000413 df C 14.474564 9.148279 4.087127 0.000049 0.000109 0.000331 df C 7.704148 16.388162 21.724658 0.000460 -0.000193 0.000063 df C 13.716381 7.864706 21.120668 0.000188 -0.000268 -0.000018 df C 3.748194 21.756720 18.237404 0.001224 -0.000041 0.000054 df C 6.044553 26.719135 7.659516 -0.000410 0.000770 0.000088 df C 13.461324 17.200919 3.794250 -0.000437 -0.000302 0.000639 df C 15.034937 23.770312 22.703269 0.000092 -0.000438 0.000382 df C 10.899704 29.531851 20.202611 -0.000027 -0.000315 -0.000084 df C 21.865204 30.345195 21.413746 -0.000374 -0.000521 -0.000067 df C 23.000924 31.023864 5.800104 -0.000011 0.000089 0.000294 df C 12.870458 27.765080 4.156433 -0.000114 -0.000491 0.000690 df C 20.412761 24.383650 3.770771 -0.000589 0.000203 0.000612 df C 30.142961 29.240959 8.307419 -0.000009 -0.000266 -0.000442 df C 30.818778 28.649743 19.252171 -0.000034 -0.000266 0.000485 df C 22.991464 20.801630 23.654511 0.000024 0.000652 -0.000973 df C 30.285865 19.270076 21.694009 -0.000028 -0.000479 -0.000191 df C 26.666239 9.383421 21.757637 0.000031 0.000192 -0.000069 df C 27.349610 8.918369 5.830650 -0.000073 -0.000175 -0.000170 df C 29.790487 19.276911 4.910651 0.000138 -0.000132 -0.000320 df C 23.191780 14.988369 4.091501 0.000880 -0.000217 -0.000155 df C 18.987493 3.772398 7.408622 -0.000557 -0.000563 -0.000679 df C 23.495743 4.175735 18.239855 0.000394 -0.000531 -0.000230 df C 21.854406 14.064294 23.162889 -0.001729 -0.000202 0.000084 df H 5.531383 15.012741 4.101339 -0.000068 0.000013 0.000057 df H 8.156987 17.164879 4.118180 -0.000295 -0.000383 0.000233 df H 5.199495 18.104855 5.469519 -0.000167 -0.000046 0.000058 df H 13.058752 8.397483 2.769728 0.000042 -0.000023 -0.000030 df H 16.233882 8.060752 3.936694 -0.000065 0.000021 0.000013 df H 14.860974 11.134387 3.654541 -0.000187 0.000072 -0.000256 df H 9.699513 16.395896 22.269397 -0.000140 0.000090 -0.000017 df H 6.641405 15.067682 22.920773 -0.000166 0.000117 0.000225 df H 6.935806 18.303512 21.927933 0.000082 0.000011 0.000141 df H 15.261292 6.483726 21.083867 -0.000193 0.000097 -0.000010 df H 12.092186 7.082510 22.145776 0.000139 -0.000080 -0.000052 df H 14.356603 9.614469 22.021222 -0.000001 0.000145 0.000046 df H 3.585788 21.850031 20.302070 -0.000307 -0.000274 -0.000246 df H 4.206715 19.830698 17.633461 -0.000361 0.000312 -0.000337 df H 1.957555 22.355793 17.379504 -0.000138 -0.000341 0.000365 df H 4.272073 27.392012 8.498907 -0.000170 -0.000425 0.000161 df H 5.941794 26.866905 5.593613 -0.000087 -0.000309 0.000010 df H 7.647765 27.810414 8.385345 -0.000017 -0.000058 0.000258 df H 12.833749 16.075124 5.419516 0.000072 -0.000011 0.000199 df H 15.318984 16.523105 3.164393 0.000142 -0.000093 -0.000135 df H 12.098011 17.061451 2.235971 -0.000035 -0.000097 -0.000197 df H 15.445550 25.053504 21.128308 -0.000062 0.000339 -0.000177 df H 16.820977 23.121394 23.529794 -0.000184 -0.000063 -0.000144 df H 13.890720 24.727050 24.144095 -0.000199 0.000048 -0.000292 df H 11.889602 28.259917 21.496905 -0.000080 0.000198 -0.000061 df H 8.956907 28.865691 19.921938 -0.000025 -0.000193 0.000039 df H 10.886105 31.458491 20.973038 -0.000194 0.000103 0.000082 df H 21.123906 32.055872 22.324307 -0.000080 0.000240 -0.000010 df H 23.927550 30.267562 21.626273 -0.000000 0.000251 0.000003 df H 21.022152 28.653940 22.255121 0.000083 0.000178 -0.000120 df H 22.611954 32.942582 5.115128 0.000085 0.000094 0.000055 df H 22.288443 29.638052 4.439101 -0.000179 0.000284 -0.000253 df H 25.041389 30.757539 6.036454 -0.000100 -0.000327 -0.000116 df H 11.049183 26.816168 3.865409 -0.000072 0.000155 -0.000092 df H 14.406387 26.423291 3.806767 0.000205 -0.000015 0.000205 df H 13.033703 29.389615 2.873870 -0.000205 0.000134 -0.000372 df H 20.764066 24.970328 1.811394 -0.000455 -0.000598 -0.000209 df H 20.267413 26.026388 5.016990 0.000737 -0.000071 -0.001205 df H 18.655676 23.293319 3.882634 -0.000069 0.000452 0.000983 df H 30.180985 29.332386 6.237115 0.000484 -0.000475 0.000098 df H 31.970372 29.869255 9.061392 0.000419 -0.000344 -0.000121 df H 28.622298 30.415302 9.074423 0.000751 -0.000317 0.000422 df H 29.541397 30.123874 18.565181 0.000507 -0.000217 -0.000341 df H 32.761902 29.031305 18.633870 0.000683 -0.000510 0.000224 df H 30.756227 28.543546 21.321698 0.000162 -0.000475 0.000123 df H 21.243334 19.986916 24.419959 -0.000091 -0.000233 0.000034 df H 24.122004 21.614479 25.191979 0.000145 -0.000051 0.000091 df H 24.063818 19.332731 22.672403 -0.000382 0.000072 0.000201 df H 30.728772 21.295836 21.740625 -0.000302 0.000225 0.000074 df H 31.758826 18.197708 22.683326 -0.000173 0.000279 -0.000073 df H 28.447313 18.943330 22.583085 0.000017 0.000383 0.000010 df H 25.361801 7.776991 21.902699 -0.000171 -0.000436 0.000131 df H 25.822369 11.039157 22.652093 -0.000027 0.000113 -0.000339 df H 28.461861 8.926806 22.690142 -0.000126 0.000383 0.000248 df H 26.586526 6.998092 5.984796 0.000057 0.000040 0.000097 df H 29.188223 8.885979 4.872218 0.000061 0.000020 0.000052 df H 26.014418 10.107955 4.791071 -0.000012 0.000019 0.000029 df H 30.029162 21.325662 4.692601 -0.000238 0.000065 0.000032 df H 27.862006 18.747880 4.379311 -0.000021 0.000170 0.000076 df H 31.164428 18.268840 3.728450 0.000010 -0.000024 0.000111 df H 24.409291 14.986502 5.770250 -0.000120 0.000076 0.000017 df H 22.919119 16.935445 3.429155 -0.000285 0.000237 -0.000082 df H 24.025584 13.834417 2.583228 -0.000050 0.000257 -0.000032 df H 17.140210 4.472276 8.025989 0.000463 -0.000167 0.000140 df H 19.335255 1.880693 8.183438 0.000497 0.000049 -0.000040 df H 19.092601 3.711457 5.338606 0.000498 0.000108 -0.000037 df H 25.019669 5.457895 17.664290 0.000462 0.000470 -0.000124 df H 23.758451 2.322981 17.349635 -0.000009 0.000475 0.000278 df H 23.464403 3.958283 20.301492 0.000327 0.000462 -0.000189 df H 23.438254 14.530960 21.907379 0.000731 0.000394 -0.000036 df H 22.367996 12.514077 24.439558 0.000178 -0.000073 -0.000318 df H 21.332887 15.726181 24.282496 0.000221 0.000324 0.000075 df binding energy -20.7941824Ha -565.83874eV -13048.807kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.9905810Ha Electrostatic = 3.9532545Ha Exchange-correlation = 7.3303226Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931009Ha ===================== Total DFT-D energy = -18978.9765925Ha Total Energy Binding E Time Iter Ef -18978.976592Ha -20.7941824Ha 30.4m 15 Df binding energy extrapolated to T=0K -20.7941824 Ha -565.83874 eV Evaluating last optimization step: Predicted energy change = -0.001595 Ha Actual energy change = -0.002324 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.112348 10.497243 9.373100 2 S 7.036721 11.092115 11.453608 3 Au 8.562054 10.764142 4.506902 4 S 7.328185 10.872011 2.442562 5 Au 9.445392 12.908647 6.966438 6 Au 11.652106 14.094000 8.440177 7 Au 7.135974 13.426660 5.369040 8 Au 7.606678 8.138346 6.935855 9 Au 5.450283 9.333495 8.376438 10 Au 8.403190 5.853128 5.398937 11 Au 12.198335 11.765102 7.079170 12 Au 14.123291 10.646143 8.610648 13 Au 11.699669 14.025395 5.616132 14 Au 14.266983 10.504164 5.705647 15 Au 7.137621 11.114806 6.863944 16 S 3.853073 8.146287 9.746195 17 S 16.129504 9.790494 4.351945 18 Au 12.599607 8.789945 7.147919 19 Au 10.792752 11.154078 9.447792 20 S 11.681474 12.345201 11.364645 21 Au 11.344862 10.880902 4.589443 22 S 12.184962 11.801519 2.501085 23 Au 12.622414 6.370360 8.578338 24 S 11.386485 16.242263 4.722067 25 S 11.202696 16.183873 9.537338 26 Au 10.400269 6.980974 7.002955 27 S 14.466274 5.272872 9.737435 28 Au 12.771028 6.320533 5.781787 29 S 14.743518 5.325530 4.797933 30 S 16.040829 9.689223 9.716060 31 Au 8.337149 5.771260 8.255549 32 S 6.726214 4.444552 9.440455 33 S 7.001812 4.624545 3.865149 34 S 6.848589 15.325021 3.924572 35 Au 9.984070 8.431727 9.408229 36 S 10.079270 6.946922 11.316876 37 Au 10.009450 8.407330 4.573300 38 S 10.602911 7.264913 2.545620 39 Au 6.925846 13.457934 8.232083 40 Au 5.470091 9.411897 5.582874 41 S 3.868563 8.066962 4.378721 42 S 6.568892 15.681113 9.038406 43 Au 5.305726 6.299237 9.586739 44 Au 5.452636 6.380403 4.070704 45 Au 8.879412 15.892863 9.383710 46 Au 9.126630 15.775140 4.303821 47 Au 15.243901 7.497454 9.718340 48 Au 15.407228 7.567349 4.562246 49 Au 10.906485 5.232421 3.680523 50 S 11.403178 3.088491 4.506843 51 Au 11.122611 3.195898 6.827651 52 Au 10.597528 4.977534 10.130890 53 S 10.796315 2.852834 9.120338 54 Au 13.761802 12.939525 3.856549 55 S 15.745096 13.716700 4.873667 56 Au 15.620206 13.726200 7.212878 57 Au 13.701934 13.009211 10.363382 58 S 15.848061 13.507741 9.535959 59 Au 5.416255 11.630403 3.594977 60 S 3.351040 12.358122 4.471050 61 Au 3.465296 12.360124 6.813439 62 Au 5.235868 11.890993 10.156388 63 S 3.280534 12.703272 9.124640 64 Au 9.902949 9.947836 6.961101 65 C 3.436138 8.739862 2.729300 66 C 7.659609 4.841061 2.162814 67 C 4.076859 8.672242 11.496194 68 C 7.258396 4.161823 11.176576 69 C 1.983459 11.513160 9.650818 70 C 3.198640 14.139157 4.053241 71 C 7.123426 9.102334 2.007831 72 C 7.956146 12.578707 12.014053 73 C 5.767875 15.627582 10.690761 74 C 11.570568 16.057986 11.331666 75 C 12.171565 16.417122 3.069283 76 C 6.810753 14.692647 2.199490 77 C 10.801968 12.903272 1.995406 78 C 15.950968 15.473649 4.396097 79 C 16.308595 15.160791 10.187810 80 C 12.166559 11.007749 12.517428 81 C 16.026589 10.197285 11.479975 82 C 14.111166 4.965493 11.513645 83 C 14.472790 4.719397 3.085447 84 C 15.764447 10.200902 2.598604 85 C 12.272562 7.931503 2.165129 86 C 10.047749 1.996267 3.920474 87 C 12.433412 2.209704 9.652116 88 C 11.564854 7.442504 12.257273 89 H 2.927082 7.944401 2.170335 90 H 4.316492 9.083263 2.179247 91 H 2.751454 9.580677 2.894345 92 H 6.910394 4.443756 1.465677 93 H 8.590600 4.265567 2.083209 94 H 7.864089 5.892064 1.933900 95 H 5.132761 8.676334 11.784458 96 H 3.514480 7.973474 12.129151 97 H 3.670271 9.685801 11.603762 98 H 8.075928 3.431040 11.157102 99 H 6.398909 3.747903 11.719040 100 H 7.597187 5.087758 11.653129 101 H 1.897517 11.562538 10.743393 102 H 2.226098 10.493954 9.331226 103 H 1.035893 11.830176 9.196838 104 H 2.260683 14.495229 4.497428 105 H 3.144262 14.217354 2.960012 106 H 4.047023 14.716637 4.437333 107 H 6.791328 8.506589 2.867884 108 H 8.106457 8.743651 1.674525 109 H 6.401992 9.028531 1.183225 110 H 8.173433 13.257743 11.180619 111 H 8.901278 12.235315 12.451431 112 H 7.350653 13.084991 12.776505 113 H 6.291707 14.954504 11.375672 114 H 4.739791 15.275066 10.542236 115 H 5.760679 16.647117 11.098454 116 H 11.178290 16.963237 11.813514 117 H 12.661914 16.016904 11.444131 118 H 11.124444 15.163012 11.776903 119 H 11.965731 17.432464 2.706809 120 H 11.794536 15.683782 2.349071 121 H 13.251332 16.276188 3.194354 122 H 5.846976 14.190505 2.045486 123 H 7.623532 13.982603 2.014455 124 H 6.897138 15.552315 1.520787 125 H 10.987870 13.213728 0.958548 126 H 10.725053 13.772571 2.654877 127 H 9.872158 12.326294 2.054601 128 H 15.971090 15.522030 3.300539 129 H 16.917992 15.806129 4.795082 130 H 15.146268 16.095085 4.801978 131 H 15.632634 15.940868 9.824271 132 H 17.336852 15.362705 9.860620 133 H 16.275495 15.104594 11.282957 134 H 11.241488 10.576620 12.922486 135 H 12.764815 11.437890 13.331021 136 H 12.734024 10.230440 11.997719 137 H 16.260966 11.269271 11.504643 138 H 16.806047 9.629812 12.003499 139 H 15.053670 10.024379 11.950454 140 H 13.420887 4.115406 11.590409 141 H 13.664609 5.841670 11.986972 142 H 15.061368 4.723862 12.007106 143 H 14.068984 3.703231 3.167018 144 H 15.445742 4.702258 2.578267 145 H 13.766237 5.348899 2.535326 146 H 15.890748 11.285054 2.483218 147 H 14.743939 9.920951 2.317432 148 H 16.491505 9.667454 1.973011 149 H 12.916840 7.930515 3.053485 150 H 12.128275 8.961852 1.814631 151 H 12.713792 7.320858 1.366985 152 H 9.070209 2.366626 4.247171 153 H 10.231777 0.995220 4.330489 154 H 10.103369 1.964018 2.825068 155 H 13.239839 2.888194 9.347540 156 H 12.572431 1.229269 9.181032 157 H 12.416827 2.094633 10.743087 158 H 12.402990 7.689453 11.592886 159 H 11.836634 6.622164 12.932857 160 H 11.288878 8.321937 12.849743 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001128 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 0.993911 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 65 -18978.9765925 -0.0023239 0.002974 0.158160 Step 65 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.232386E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.297375E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.158160E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.576291Ha -20.3938807Ha 1.48E-02 30.4m 1 Ef -18978.577226Ha -20.3948160Ha 1.16E-02 30.4m 2 Ef -18978.585183Ha -20.4027732Ha 2.47E-03 30.5m 3 Ef -18978.584573Ha -20.4021633Ha 1.20E-03 30.5m 4 Ef -18978.584451Ha -20.4020411Ha 7.31E-04 30.5m 5 Ef -18978.584420Ha -20.4020103Ha 4.22E-04 30.5m 6 Ef -18978.584432Ha -20.4020215Ha 9.12E-05 30.5m 7 Ef -18978.584448Ha -20.4020381Ha 4.06E-05 30.6m 8 Ef -18978.584452Ha -20.4020419Ha 1.90E-05 30.6m 9 Ef -18978.584453Ha -20.4020432Ha 1.12E-05 30.6m 10 Ef -18978.584454Ha -20.4020440Ha 6.86E-06 30.6m 11 Ef -18978.584455Ha -20.4020451Ha 2.65E-06 30.6m 12 Ef -18978.584456Ha -20.4020456Ha 1.21E-06 30.7m 13 Ef -18978.584456Ha -20.4020458Ha 7.30E-07 30.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16820Ha -4.577eV Energy of Lowest Unoccupied Molecular Orbital: -0.12058Ha -3.281eV 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 15.324912 19.832060 17.725032 0.000102 0.004772 -0.001773 df S 13.301751 20.966587 21.658020 0.001877 -0.002100 0.001328 df Au 16.196333 20.390992 8.517324 -0.001091 -0.002284 0.000929 df S 13.843171 20.444953 4.611611 -0.000608 -0.002457 0.000724 df Au 17.866261 24.377905 13.184292 -0.002717 0.003912 -0.000659 df Au 22.018287 26.630086 15.967998 0.003440 0.000750 0.001367 df Au 13.539546 25.356477 10.122243 -0.001352 0.001898 -0.000184 df Au 14.393023 15.387955 13.110781 -0.002840 -0.004180 0.001149 df Au 10.319872 17.604871 15.856751 -0.004947 -0.004052 -0.001672 df Au 15.865331 11.080847 10.182547 -0.003899 -0.003563 -0.000895 df Au 23.070379 22.224276 13.394500 -0.004126 -0.002875 -0.001913 df Au 26.691030 20.100162 16.301460 -0.001701 0.005100 0.001244 df Au 22.129025 26.487581 10.631937 0.002115 -0.001386 -0.001054 df Au 26.967635 19.841623 10.797226 0.002115 -0.000168 0.000455 df Au 13.499595 21.008421 12.982852 0.006208 0.004973 -0.003121 df S 7.311687 15.387205 18.479580 -0.000671 -0.000740 -0.000434 df S 30.481897 18.494912 8.230913 0.000061 0.000162 -0.000444 df Au 23.807826 16.604365 13.515666 0.002204 -0.001686 0.000120 df Au 20.392817 21.079458 17.865194 -0.000318 -0.000820 0.001323 df S 22.058395 23.337134 21.491566 -0.000480 0.000242 -0.001263 df Au 21.445808 20.566447 8.681651 -0.001396 0.002251 0.000564 df S 23.032898 22.323371 4.739392 0.000549 -0.000276 -0.001380 df Au 23.874015 12.034839 16.205980 0.000967 0.000458 -0.000774 df S 21.546402 30.673118 8.922490 -0.001584 0.000023 0.000924 df S 21.155881 30.580140 18.034585 -0.001072 -0.000700 -0.000670 df Au 19.669769 13.179719 13.225888 -0.001696 0.003450 0.003136 df S 27.365446 9.952399 18.377619 -0.001018 0.000002 0.000659 df Au 24.154006 11.937711 10.925290 -0.001490 0.000736 0.002934 df S 27.886335 10.049570 9.086232 -0.000587 0.000166 -0.001503 df S 30.311620 18.301499 18.397492 -0.000606 -0.003148 -0.000036 df Au 15.760281 10.908129 15.579594 0.003741 0.002990 -0.001823 df S 12.717722 8.391721 17.807419 0.000613 0.001733 0.000489 df S 13.213127 8.785505 7.266745 -0.000035 -0.000247 -0.000072 df S 12.991545 28.903298 7.345264 -0.000500 -0.000889 0.000428 df Au 18.889686 15.933093 17.764428 -0.001370 -0.002235 0.000152 df S 19.071471 13.135620 21.377609 0.002485 -0.001037 0.000099 df Au 18.911202 15.900143 8.646569 0.001174 0.002791 -0.002539 df S 20.057496 13.772273 4.798141 0.001831 -0.000293 0.001643 df Au 13.096708 25.425754 15.553344 -0.002509 -0.001434 0.002599 df Au 10.314495 17.798565 10.606283 0.002855 0.003285 0.004967 df S 7.261649 15.239162 8.380442 0.002330 -0.000342 -0.004003 df S 12.400227 29.626649 17.067791 0.001824 -0.000167 -0.001272 df Au 10.064027 11.912708 18.120628 0.000403 -0.000611 0.000432 df Au 10.265191 12.074082 7.735668 -0.000376 0.000484 0.000273 df Au 16.766305 30.029448 17.727882 -0.000252 0.001097 0.000399 df Au 17.283855 29.778356 8.111002 -0.000111 0.000114 -0.000096 df Au 28.817007 14.159281 18.369816 0.000702 0.000211 -0.001059 df Au 29.131957 14.288946 8.635849 0.000132 -0.000088 0.000740 df Au 20.616219 9.926554 6.937765 -0.002691 -0.001095 -0.000742 df S 21.518682 5.862825 8.492601 -0.000112 0.000365 0.000121 df Au 20.976535 6.072835 12.876301 0.003413 0.000506 0.000631 df Au 20.028447 9.418696 19.119901 -0.000140 0.000130 0.000174 df S 20.384156 5.401495 17.208716 -0.001512 0.000063 -0.000575 df Au 26.022230 24.459373 7.297203 0.000150 -0.000928 0.000926 df S 29.763691 25.937925 9.221532 -0.000880 -0.001327 -0.000041 df Au 29.493293 25.954127 13.640005 0.002260 0.003116 0.000234 df Au 25.884743 24.592944 19.608113 0.000292 0.001032 0.002689 df S 29.930570 25.570102 18.033788 -0.000951 -0.002245 -0.001215 df Au 10.247807 21.936625 6.775725 0.000770 0.000625 -0.000868 df S 6.356940 23.377336 8.405552 0.001282 0.002009 -0.000342 df Au 6.569209 23.382610 12.831927 -0.003386 -0.002281 -0.000240 df Au 9.888355 22.472637 19.203488 -0.001661 0.000532 0.001638 df S 6.208623 24.001884 17.205905 0.001052 0.001615 0.000301 df Au 18.728048 18.795086 13.159614 0.003592 -0.003763 -0.003188 df C 6.371088 16.510875 5.285209 -0.000187 0.000401 -0.000216 df C 14.444371 9.248208 4.052872 0.000258 0.000353 0.000338 df C 7.753857 16.381181 21.783808 0.000221 -0.000216 0.000322 df C 13.735099 7.845213 21.082906 0.000197 -0.000188 -0.000260 df C 3.750883 21.745223 18.170520 0.000790 -0.000119 -0.000059 df C 6.100105 26.738230 7.603264 -0.000433 0.000207 0.000231 df C 13.414838 17.091330 3.858561 -0.000391 -0.000525 0.001259 df C 15.020199 23.795657 22.694557 -0.000233 -0.000144 -0.000099 df C 10.890125 29.533759 20.192577 -0.000102 -0.000131 -0.000090 df C 21.840152 30.346451 21.428064 -0.000231 -0.000377 0.000023 df C 23.027293 30.958966 5.793189 0.000194 0.000387 0.000411 df C 12.976148 27.664752 4.099026 0.000270 -0.000652 0.000461 df C 20.405485 24.395066 3.805350 -0.001275 -0.000207 0.000561 df C 30.123399 29.262139 8.327265 0.000378 -0.000670 -0.000648 df C 30.761435 28.712251 19.249716 0.000299 0.000450 0.000513 df C 22.999988 20.831080 23.691111 -0.000100 0.000395 -0.000363 df C 30.257677 19.244913 21.736151 -0.000270 -0.000695 -0.000017 df C 26.676503 9.345829 21.725510 0.000084 -0.000290 -0.000344 df C 27.376362 8.902745 5.851264 0.000105 -0.000218 0.000018 df C 29.786872 19.272633 4.919299 -0.000052 -0.000194 -0.000392 df C 23.209582 15.030109 4.075057 0.000746 0.000290 -0.000050 df C 18.934614 3.834615 7.378450 -0.000307 0.000050 -0.000352 df C 23.479987 4.180927 18.194930 0.000252 0.000001 0.000083 df C 21.901636 14.080919 23.116481 -0.001421 0.000057 -0.000174 df H 5.398686 15.003672 4.244201 -0.000058 -0.000007 0.000040 df H 8.007206 17.178358 4.212652 -0.000363 -0.000335 0.000228 df H 5.074195 18.090746 5.627679 -0.000036 -0.000069 0.000021 df H 13.017518 8.533610 2.726640 -0.000015 -0.000161 -0.000100 df H 16.194453 8.149797 3.876044 -0.000095 -0.000010 0.000017 df H 14.844962 11.238632 3.657692 -0.000262 0.000060 -0.000267 df H 9.754661 16.423578 22.307714 -0.000073 0.000072 0.000038 df H 6.730437 15.036116 22.986365 -0.000012 0.000067 0.000125 df H 6.950244 18.282009 21.996068 0.000022 0.000160 0.000007 df H 15.260457 6.442229 21.040274 -0.000194 0.000069 0.000049 df H 12.107833 7.089848 22.123534 0.000149 -0.000001 0.000104 df H 14.405481 9.586778 21.977361 -0.000002 0.000141 0.000071 df H 3.540289 21.864647 20.229926 -0.000219 -0.000197 -0.000127 df H 4.241429 19.814418 17.606892 -0.000357 0.000323 -0.000168 df H 1.976999 22.315149 17.259400 -0.000042 -0.000416 0.000122 df H 4.363771 27.443344 8.490085 -0.000044 -0.000564 0.000346 df H 5.936933 26.878238 5.540626 -0.000309 -0.000138 0.000121 df H 7.739069 27.812873 8.272311 0.000097 0.000069 -0.000074 df H 12.815238 15.990741 5.511331 -0.000117 -0.000246 -0.000047 df H 15.250281 16.394237 3.187052 -0.000046 -0.000048 -0.000414 df H 12.010559 16.942157 2.337217 -0.000177 -0.000021 -0.000455 df H 15.393168 25.084914 21.116100 -0.000181 0.000332 -0.000076 df H 16.825793 23.170208 23.496657 -0.000158 0.000045 -0.000046 df H 13.885352 24.734103 24.154283 -0.000077 -0.000165 -0.000192 df H 11.869842 28.249599 21.482721 -0.000077 0.000200 -0.000045 df H 8.940902 28.885334 19.914219 0.000026 -0.000210 0.000091 df H 10.896370 31.458169 20.968197 -0.000100 0.000068 0.000145 df H 21.069495 32.043096 22.340081 -0.000183 0.000167 0.000016 df H 23.902496 30.295034 21.649202 0.000008 0.000174 -0.000041 df H 21.016422 28.641798 22.261690 0.000116 0.000207 -0.000146 df H 22.617177 32.857794 5.066700 0.000081 -0.000045 0.000058 df H 22.330787 29.533321 4.465319 -0.000428 0.000045 -0.000365 df H 25.070776 30.721671 6.034765 -0.000085 -0.000431 -0.000109 df H 11.157811 26.715067 3.791639 -0.000090 0.000088 -0.000062 df H 14.514250 26.315143 3.795321 0.000082 0.000087 0.000162 df H 13.167273 29.271304 2.798056 -0.000202 0.000197 -0.000367 df H 20.819223 25.122057 1.905350 -0.000149 -0.000664 -0.000621 df H 20.146051 25.944331 5.153630 0.000782 0.000400 -0.000559 df H 18.686871 23.240145 3.765103 0.000199 0.000469 0.001003 df H 30.205252 29.356481 6.258273 0.000380 -0.000413 0.000132 df H 31.920860 29.920771 9.125173 0.000216 -0.000213 0.000015 df H 28.565263 30.411174 9.057831 0.000566 -0.000333 0.000411 df H 29.426033 30.154070 18.608382 0.000504 -0.000687 0.000024 df H 32.673989 29.141870 18.574310 0.000450 -0.000547 0.000265 df H 30.765633 28.596216 21.319191 0.000193 -0.000523 -0.000096 df H 21.265531 20.036968 24.507768 -0.000057 -0.000422 -0.000057 df H 24.172119 21.660615 25.187771 0.000377 -0.000105 -0.000025 df H 24.045299 19.345583 22.705329 -0.000207 0.000149 0.000192 df H 30.726572 21.264690 21.797679 -0.000210 0.000288 0.000047 df H 31.705486 18.149000 22.737827 -0.000076 0.000232 -0.000029 df H 28.404895 18.936618 22.601648 0.000035 0.000479 -0.000046 df H 25.333250 7.770864 21.851070 -0.000347 -0.000195 0.000139 df H 25.866637 11.009273 22.636414 0.000028 0.000014 -0.000363 df H 28.459226 8.841865 22.659090 -0.000067 0.000580 0.000380 df H 26.611201 6.983323 6.005408 0.000037 0.000077 0.000102 df H 29.214430 8.869324 4.892110 0.000006 0.000068 0.000044 df H 26.041623 10.092801 4.811144 -0.000022 0.000030 0.000008 df H 30.054938 21.317446 4.698685 -0.000146 0.000109 0.000083 df H 27.850223 18.768352 4.395106 0.000004 0.000222 0.000089 df H 31.143553 18.245296 3.733767 0.000033 -0.000016 0.000120 df H 24.421496 15.051038 5.757341 -0.000187 -0.000084 -0.000001 df H 22.933675 16.963788 3.378477 -0.000324 -0.000049 -0.000330 df H 24.048178 13.854183 2.586385 -0.000227 0.000237 -0.000160 df H 17.095921 4.534212 8.021905 0.000385 -0.000220 0.000217 df H 19.278712 1.927711 8.116650 0.000527 -0.000044 -0.000254 df H 19.018533 3.802896 5.306858 0.000432 -0.000011 -0.000036 df H 25.005713 5.438755 17.575141 0.000362 0.000268 -0.000493 df H 23.718468 2.308602 17.337064 0.000125 0.000274 0.000280 df H 23.473535 4.002178 20.260510 0.000173 0.000372 -0.000137 df H 23.478146 14.509988 21.838904 0.000688 0.000409 -0.000152 df H 22.409296 12.551829 24.421201 0.000085 0.000020 -0.000111 df H 21.400494 15.766912 24.207625 0.000207 0.000179 0.000158 df binding energy -20.7960815Ha -565.89041eV -13049.999kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.1002514Ha Electrostatic = 4.0612317Ha Exchange-correlation = 7.3310516Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940356Ha ===================== Total DFT-D energy = -18978.9784915Ha Total Energy Binding E Time Iter Ef -18978.978492Ha -20.7960815Ha 30.8m 15 Df binding energy extrapolated to T=0K -20.7960815 Ha -565.89041 eV Evaluating last optimization step: Predicted energy change = -0.001128 Ha Actual energy change = -0.001899 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.109594 10.494674 9.379683 2 S 7.038984 11.095040 11.460931 3 Au 8.570730 10.790448 4.507174 4 S 7.325491 10.819003 2.440359 5 Au 9.454418 12.900232 6.976827 6 Au 11.651576 14.092034 8.449900 7 Au 7.164819 13.418070 5.356460 8 Au 7.616460 8.142955 6.937926 9 Au 5.461041 9.316097 8.391031 10 Au 8.395571 5.863731 5.388372 11 Au 12.208319 11.760581 7.088064 12 Au 14.124285 10.636547 8.626361 13 Au 11.710176 14.016624 5.626179 14 Au 14.270658 10.499735 5.713646 15 Au 7.143678 11.117177 6.870229 16 S 3.869178 8.142558 9.778972 17 S 16.130325 9.787086 4.355612 18 Au 12.598559 8.786652 7.152182 19 Au 10.791414 11.154769 9.453853 20 S 11.672800 12.349479 11.372847 21 Au 11.348633 10.883295 4.594132 22 S 12.188485 11.813019 2.507978 23 Au 12.633585 6.368562 8.575835 24 S 11.401865 16.231515 4.721578 25 S 11.195210 16.182313 9.543491 26 Au 10.408793 6.974407 6.998838 27 S 14.481170 5.266583 9.725017 28 Au 12.781750 6.317164 5.781414 29 S 14.756813 5.318003 4.808227 30 S 16.040218 9.684736 9.735533 31 Au 8.339982 5.772333 8.244366 32 S 6.729929 4.440708 9.423280 33 S 6.992086 4.649089 3.845396 34 S 6.874830 15.294966 3.886946 35 Au 9.995991 8.431430 9.400531 36 S 10.092188 6.951071 11.312544 37 Au 10.007377 8.413993 4.575567 38 S 10.613970 7.287973 2.539067 39 Au 6.930479 13.454730 8.230475 40 Au 5.458195 9.418595 5.612603 41 S 3.842699 8.064217 4.434739 42 S 6.561917 15.677748 9.031886 43 Au 5.325654 6.303934 9.589023 44 Au 5.432105 6.389329 4.093539 45 Au 8.872346 15.890900 9.381191 46 Au 9.146222 15.758028 4.292157 47 Au 15.249303 7.492769 9.720888 48 Au 15.415968 7.561385 4.569895 49 Au 10.909634 5.252906 3.671307 50 S 11.387196 3.102473 4.494091 51 Au 11.100304 3.213606 6.813845 52 Au 10.598598 4.984159 10.117816 53 S 10.786831 2.858348 9.106460 54 Au 13.770371 12.943343 3.861514 55 S 15.750267 13.725759 4.879825 56 Au 15.607178 13.734332 7.217980 57 Au 13.697616 13.014025 10.376167 58 S 15.838575 13.531115 9.543070 59 Au 5.422906 11.608362 3.585559 60 S 3.363948 12.370753 4.448027 61 Au 3.476276 12.373544 6.790363 62 Au 5.232692 11.892007 10.162048 63 S 3.285462 12.701250 9.104973 64 Au 9.910456 9.945931 6.963768 65 C 3.371434 8.737179 2.796812 66 C 7.643632 4.893941 2.144687 67 C 4.103164 8.668548 11.527495 68 C 7.268301 4.151508 11.156594 69 C 1.984882 11.507076 9.615425 70 C 3.228036 14.149262 4.023474 71 C 7.098826 9.044342 2.041862 72 C 7.948347 12.592120 12.009443 73 C 5.762806 15.628592 10.685451 74 C 11.557311 16.058651 11.339243 75 C 12.185518 16.382780 3.065623 76 C 6.866682 14.639556 2.169111 77 C 10.798118 12.909313 2.013705 78 C 15.940616 15.484857 4.406599 79 C 16.278250 15.193869 10.186511 80 C 12.171069 11.023333 12.536796 81 C 16.011673 10.183969 11.502276 82 C 14.116598 4.945600 11.496645 83 C 14.486947 4.711130 3.096356 84 C 15.762534 10.198638 2.603181 85 C 12.281982 7.953591 2.156427 86 C 10.019766 2.029191 3.904507 87 C 12.425074 2.212451 9.628342 88 C 11.589847 7.451301 12.232715 89 H 2.856862 7.939601 2.245935 90 H 4.237231 9.090396 2.229239 91 H 2.685148 9.573211 2.978040 92 H 6.888574 4.515792 1.442876 93 H 8.569735 4.312687 2.051114 94 H 7.855616 5.947228 1.935567 95 H 5.161944 8.690983 11.804734 96 H 3.561594 7.956770 12.163860 97 H 3.677911 9.674422 11.639818 98 H 8.075486 3.409081 11.134033 99 H 6.407189 3.751786 11.707270 100 H 7.623052 5.073105 11.629919 101 H 1.873440 11.570273 10.705216 102 H 2.244467 10.485338 9.317166 103 H 1.046183 11.808668 9.133281 104 H 2.309208 14.522392 4.492760 105 H 3.141690 14.223351 2.931973 106 H 4.095339 14.717939 4.377518 107 H 6.781532 8.461936 2.916471 108 H 8.070101 8.675457 1.686515 109 H 6.355714 8.965404 1.236802 110 H 8.145714 13.274365 11.174159 111 H 8.903826 12.261146 12.433896 112 H 7.347812 13.088723 12.781896 113 H 6.281250 14.949044 11.368166 114 H 4.731322 15.285461 10.538151 115 H 5.766111 16.646946 11.095892 116 H 11.149496 16.956476 11.821862 117 H 12.648656 16.031442 11.456264 118 H 11.121412 15.156587 11.780379 119 H 11.968494 17.387596 2.681182 120 H 11.816943 15.628360 2.362945 121 H 13.266883 16.257208 3.193460 122 H 5.904459 14.137005 2.006449 123 H 7.680610 13.925374 2.008397 124 H 6.967821 15.489707 1.480668 125 H 11.017059 13.294020 1.008268 126 H 10.660831 13.729149 2.727183 127 H 9.888666 12.298155 1.992407 128 H 15.983931 15.534781 3.311735 129 H 16.891792 15.833390 4.828834 130 H 15.116086 16.092900 4.793198 131 H 15.571586 15.956847 9.847132 132 H 17.290330 15.421214 9.829102 133 H 16.280472 15.132466 11.281630 134 H 11.253234 10.603107 12.968952 135 H 12.791335 11.462304 13.328794 136 H 12.724224 10.237242 12.015143 137 H 16.259802 11.252790 11.534835 138 H 16.777820 9.604037 12.032340 139 H 15.031223 10.020826 11.960277 140 H 13.405778 4.112164 11.563088 141 H 13.688035 5.825856 11.978675 142 H 15.059974 4.678913 11.990674 143 H 14.082041 3.695415 3.177925 144 H 15.459611 4.693444 2.588793 145 H 13.780633 5.340880 2.545948 146 H 15.904388 11.280707 2.486437 147 H 14.737703 9.931784 2.325790 148 H 16.480458 9.654995 1.975825 149 H 12.923299 7.964666 3.046653 150 H 12.135978 8.976850 1.787813 151 H 12.725748 7.331318 1.368656 152 H 9.046772 2.399402 4.245009 153 H 10.201855 1.020101 4.295146 154 H 10.064174 2.012406 2.808268 155 H 13.232454 2.878065 9.300364 156 H 12.551273 1.221660 9.174379 157 H 12.421660 2.117861 10.721400 158 H 12.424100 7.678355 11.556650 159 H 11.858489 6.642142 12.923143 160 H 11.324654 8.343490 12.810124 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001122 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 0.895266 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 66 -18978.9784915 -0.0018990 0.002883 0.160430 Step 66 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.189901E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.288284E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.160430E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.578207Ha -20.3957970Ha 1.48E-02 30.9m 1 Ef -18978.578350Ha -20.3959395Ha 1.16E-02 30.9m 2 Ef -18978.586326Ha -20.4039155Ha 2.49E-03 30.9m 3 Ef -18978.585690Ha -20.4032800Ha 1.20E-03 30.9m 4 Ef -18978.585576Ha -20.4031661Ha 7.60E-04 30.9m 5 Ef -18978.585541Ha -20.4031312Ha 4.37E-04 31.0m 6 Ef -18978.585553Ha -20.4031430Ha 9.21E-05 31.0m 7 Ef -18978.585568Ha -20.4031579Ha 4.70E-05 31.0m 8 Ef -18978.585576Ha -20.4031663Ha 2.38E-05 31.0m 9 Ef -18978.585578Ha -20.4031682Ha 1.33E-05 31.0m 10 Ef -18978.585579Ha -20.4031690Ha 7.24E-06 31.1m 11 Ef -18978.585579Ha -20.4031686Ha 3.34E-06 31.1m 12 Ef -18978.585578Ha -20.4031684Ha 1.92E-06 31.1m 13 Ef -18978.585578Ha -20.4031682Ha 1.09E-06 31.1m 14 Ef -18978.585578Ha -20.4031682Ha 5.81E-07 31.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16843Ha -4.583eV Energy of Lowest Unoccupied Molecular Orbital: -0.12052Ha -3.279eV 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 15.317587 19.822492 17.735405 -0.000443 0.005173 -0.001901 df S 13.303782 20.966915 21.668503 0.002146 -0.002713 0.001525 df Au 16.217656 20.444132 8.515096 -0.001075 -0.001009 0.001151 df S 13.852810 20.399981 4.602907 -0.000532 -0.003169 0.000257 df Au 17.884654 24.357583 13.205267 -0.002832 0.003706 -0.000577 df Au 22.018031 26.621606 15.989672 0.003424 0.000919 0.001625 df Au 13.596328 25.338477 10.100453 -0.000662 0.001835 -0.000258 df Au 14.409014 15.394784 13.112996 -0.002563 -0.004580 0.001468 df Au 10.340789 17.574453 15.887577 -0.005027 -0.004640 -0.002304 df Au 15.846097 11.095214 10.164219 -0.004360 -0.003738 -0.001037 df Au 23.090343 22.211468 13.414360 -0.003646 -0.002881 -0.002286 df Au 26.694626 20.078054 16.332972 -0.001535 0.004960 0.001629 df Au 22.151196 26.467354 10.654080 0.002321 -0.001940 -0.001053 df Au 26.974264 19.835747 10.814129 0.001855 -0.000097 0.000536 df Au 13.510549 21.008878 12.992756 0.005665 0.006163 -0.002402 df S 7.339951 15.392179 18.545431 -0.000044 -0.000957 0.000051 df S 30.484034 18.489309 8.242012 0.000109 0.000208 -0.000509 df Au 23.805817 16.595734 13.523462 0.001677 -0.001806 0.000237 df Au 20.389525 21.073659 17.876044 -0.000282 -0.000905 0.001137 df S 22.037898 23.330079 21.511551 -0.000969 0.000370 -0.001591 df Au 21.460010 20.565087 8.691327 -0.001629 0.002139 0.000516 df S 23.046467 22.339750 4.751948 0.000667 0.000042 -0.001322 df Au 23.895829 12.025798 16.202183 0.001053 0.000691 -0.000437 df S 21.577707 30.648560 8.920843 -0.001674 0.000036 0.001070 df S 21.141834 30.571609 18.051691 -0.001054 -0.000830 -0.000717 df Au 19.683514 13.163072 13.215072 -0.001662 0.003472 0.003418 df S 27.402651 9.942051 18.350576 -0.000395 0.000265 0.000618 df Au 24.172824 11.929799 10.917310 -0.001309 0.000423 0.002474 df S 27.909353 10.036262 9.095656 -0.000445 0.000082 -0.001349 df S 30.317160 18.293948 18.427216 -0.000824 -0.003487 -0.000252 df Au 15.763451 10.907311 15.558531 0.003829 0.003382 -0.002026 df S 12.713109 8.388662 17.775871 0.000349 0.001607 0.000406 df S 13.191307 8.822137 7.233867 -0.000167 0.000052 -0.000398 df S 13.044150 28.849028 7.278287 -0.000436 -0.001289 0.000490 df Au 18.906551 15.930632 17.749397 -0.000949 -0.002088 0.000204 df S 19.085725 13.144797 21.370708 0.001950 -0.001006 0.000130 df Au 18.903976 15.910132 8.650170 0.001439 0.002338 -0.002284 df S 20.071998 13.813421 4.784520 0.002431 -0.000085 0.001273 df Au 13.104932 25.416668 15.546250 -0.002460 -0.002413 0.002613 df Au 10.289919 17.811347 10.662227 0.003218 0.003492 0.005877 df S 7.216538 15.227904 8.490143 0.001943 -0.000307 -0.004118 df S 12.387619 29.617312 17.054060 0.001612 -0.000309 -0.001218 df Au 10.095863 11.931789 18.126413 0.000667 -0.000132 0.000066 df Au 10.228839 12.084191 7.779424 -0.000447 0.000212 0.000680 df Au 16.753095 30.021007 17.725909 -0.000280 0.001138 0.000373 df Au 17.324962 29.742507 8.084353 0.000089 0.000239 -0.000033 df Au 28.835035 14.151108 18.369473 0.000541 0.000264 -0.001029 df Au 29.141986 14.280334 8.644913 0.000078 -0.000152 0.000697 df Au 20.619241 9.964294 6.920995 -0.002649 -0.000938 -0.000899 df S 21.484572 5.891869 8.479836 0.000038 -0.000137 0.000159 df Au 20.933045 6.101327 12.862151 0.002741 0.000816 0.000527 df Au 20.026470 9.428798 19.103885 -0.000211 0.000316 0.000009 df S 20.372224 5.407883 17.195815 -0.001052 -0.000237 -0.000662 df Au 26.034882 24.469858 7.307898 -0.000011 -0.000933 0.001234 df S 29.772313 25.955907 9.228975 -0.000800 -0.001189 -0.000185 df Au 29.466192 25.956480 13.643751 0.002051 0.003121 0.000011 df Au 25.863762 24.592691 19.623184 0.000189 0.001339 0.002633 df S 29.901046 25.596425 18.040563 -0.000639 -0.002266 -0.001382 df Au 10.261868 21.903697 6.761927 0.000762 0.000713 -0.000738 df S 6.367916 23.363041 8.364614 0.001183 0.002032 -0.000586 df Au 6.593009 23.386846 12.788955 -0.003091 -0.001697 -0.000609 df Au 9.902211 22.469629 19.185696 -0.001160 0.000790 0.001490 df S 6.229687 24.000116 17.164219 0.000744 0.001370 -0.000026 df Au 18.741619 18.788414 13.163969 0.003692 -0.004110 -0.003019 df C 6.268713 16.497373 5.412809 -0.000542 -0.000000 0.000210 df C 14.417409 9.327917 4.024940 0.000453 0.000427 0.000163 df C 7.796883 16.381781 21.847517 -0.000127 -0.000045 0.000460 df C 13.735274 7.827020 21.047652 0.000100 -0.000055 -0.000405 df C 3.753914 21.766686 18.141317 0.000273 0.000027 -0.000052 df C 6.136909 26.716681 7.537479 -0.000167 -0.000730 0.000419 df C 13.394675 17.047271 3.879987 -0.000266 -0.000306 0.001120 df C 15.019319 23.807082 22.681325 -0.000553 0.000331 -0.000610 df C 10.873928 29.533478 20.177269 -0.000168 0.000112 -0.000065 df C 21.812344 30.338855 21.448270 -0.000024 0.000027 0.000066 df C 23.057784 30.900481 5.787684 0.000004 0.000399 0.000083 df C 13.057809 27.586856 4.039370 0.000341 -0.000456 -0.000138 df C 20.412258 24.398603 3.816272 -0.000550 -0.000409 0.000174 df C 30.103251 29.289000 8.359590 0.000819 -0.000663 -0.000427 df C 30.680247 28.766206 19.220511 0.000557 0.000478 0.000255 df C 23.000726 20.854900 23.743253 -0.000200 -0.000119 0.000298 df C 30.243667 19.215736 21.772678 -0.000397 -0.000476 0.000054 df C 26.707606 9.312590 21.693089 0.000117 -0.000512 -0.000533 df C 27.394701 8.896794 5.859440 0.000272 -0.000190 0.000236 df C 29.790041 19.271981 4.931707 -0.000292 -0.000212 -0.000299 df C 23.224156 15.069475 4.073122 0.000259 0.000724 0.000016 df C 18.876598 3.898121 7.367176 0.000132 0.000472 0.000198 df C 23.471779 4.185725 18.163300 0.000309 0.000737 0.000269 df C 21.942964 14.083933 23.073650 -0.000601 0.000411 -0.000260 df H 5.289357 14.986367 4.383885 -0.000045 -0.000041 0.000037 df H 7.882758 17.181859 4.314326 -0.000189 -0.000047 0.000007 df H 4.969006 18.069711 5.778815 0.000075 -0.000042 0.000048 df H 12.980226 8.652077 2.689381 -0.000105 -0.000223 -0.000139 df H 16.156552 8.215468 3.827010 -0.000053 -0.000015 0.000040 df H 14.838860 11.320244 3.667061 -0.000317 -0.000088 -0.000087 df H 9.801657 16.453074 22.353760 0.000031 -0.000040 0.000030 df H 6.807699 15.012370 23.051253 0.000081 -0.000087 -0.000006 df H 6.961674 18.268181 22.071446 -0.000042 0.000278 -0.000110 df H 15.239359 6.400343 21.000387 -0.000065 0.000045 0.000108 df H 12.101478 7.100199 22.098869 0.000067 0.000126 0.000222 df H 14.437118 9.557873 21.938306 -0.000019 0.000084 0.000064 df H 3.518333 21.934929 20.195164 -0.000181 -0.000000 0.000065 df H 4.254939 19.821781 17.633195 -0.000173 -0.000081 0.000062 df H 1.994333 22.317000 17.190556 -0.000206 -0.000278 -0.000060 df H 4.434712 27.463381 8.456279 -0.000130 -0.000294 0.000320 df H 5.926048 26.842984 5.477916 -0.000384 0.000090 0.000100 df H 7.806126 27.775229 8.155103 0.000017 0.000132 -0.000194 df H 12.820277 15.958201 5.548784 -0.000280 -0.000242 -0.000218 df H 15.212312 16.341741 3.171410 -0.000166 0.000150 -0.000417 df H 11.955170 16.900751 2.391997 -0.000284 0.000066 -0.000425 df H 15.371431 25.091897 21.095856 -0.000180 0.000079 0.000067 df H 16.836585 23.191512 23.465263 -0.000091 0.000049 -0.000007 df H 13.898782 24.743149 24.153682 0.000078 -0.000212 -0.000002 df H 11.838042 28.235591 21.466057 -0.000037 0.000152 0.000018 df H 8.918126 28.906312 19.894558 0.000035 -0.000190 0.000088 df H 10.900093 31.455956 20.956285 -0.000029 -0.000001 0.000111 df H 21.015200 32.021846 22.361959 -0.000248 0.000002 0.000022 df H 23.873954 30.309547 21.680118 0.000003 0.000045 -0.000069 df H 21.003990 28.621829 22.272871 0.000057 0.000137 -0.000102 df H 22.620556 32.779112 5.024312 0.000207 0.000008 0.000096 df H 22.386434 29.436863 4.490270 -0.000402 -0.000093 -0.000182 df H 25.104544 30.701578 6.036041 -0.000089 -0.000493 -0.000096 df H 11.236986 26.644531 3.723470 -0.000107 -0.000038 0.000051 df H 14.589840 26.225636 3.760444 -0.000005 0.000131 0.000070 df H 13.273803 29.182880 2.730943 -0.000089 0.000062 -0.000207 df H 20.893186 25.265745 1.992522 -0.000431 -0.000612 -0.000600 df H 20.020148 25.844313 5.248434 0.000248 0.000766 -0.000233 df H 18.742029 23.190129 3.604673 0.000172 0.000426 0.000961 df H 30.225887 29.398399 6.292987 0.000229 -0.000305 0.000127 df H 31.872854 29.967511 9.201333 0.000121 -0.000401 0.000195 df H 28.511726 30.412452 9.058790 0.000191 -0.000331 0.000061 df H 29.289318 30.169710 18.610913 0.000539 -0.000492 0.000156 df H 32.559773 29.241056 18.488567 -0.000010 -0.000797 0.000367 df H 30.746966 28.661516 21.289566 0.000233 -0.000386 -0.000088 df H 21.277306 20.089670 24.608522 0.000004 -0.000307 0.000135 df H 24.205364 21.710247 25.198099 0.000370 -0.000014 -0.000217 df H 24.022676 19.348891 22.764136 -0.000020 0.000130 0.000041 df H 30.734749 21.229404 21.852779 -0.000055 0.000239 -0.000006 df H 31.670082 18.096225 22.780234 0.000008 0.000070 0.000082 df H 28.379891 18.917473 22.618187 0.000004 0.000333 -0.000060 df H 25.329908 7.768015 21.802818 -0.000278 0.000139 0.000122 df H 25.933180 10.980594 22.627055 -0.000108 -0.000047 -0.000236 df H 28.481052 8.759691 22.617036 -0.000003 0.000557 0.000380 df H 26.627008 6.977872 6.008431 0.000010 0.000090 0.000053 df H 29.230285 8.864273 4.895748 -0.000069 0.000110 0.000021 df H 26.059018 10.090709 4.824487 -0.000036 0.000052 -0.000022 df H 30.088415 21.312148 4.708264 0.000007 0.000127 0.000083 df H 27.846928 18.791651 4.410073 0.000058 0.000179 0.000038 df H 31.130756 18.226214 3.744108 0.000024 0.000025 0.000084 df H 24.423964 15.109998 5.763622 -0.000148 -0.000169 -0.000002 df H 22.952013 16.992343 3.347892 -0.000264 -0.000297 -0.000410 df H 24.076195 13.874757 2.606988 -0.000281 0.000136 -0.000194 df H 17.046770 4.601328 8.032574 0.000266 -0.000257 0.000200 df H 19.213022 1.978946 8.075813 0.000494 -0.000030 -0.000449 df H 18.938712 3.889321 5.294567 0.000278 -0.000050 -0.000037 df H 24.997333 5.423270 17.508117 -0.000009 -0.000129 -0.000516 df H 23.690514 2.298021 17.331288 0.000237 -0.000069 0.000136 df H 23.491010 4.038712 20.231321 0.000211 0.000385 -0.000020 df H 23.510997 14.468117 21.773914 0.000239 0.000123 -0.000216 df H 22.438226 12.573077 24.404488 -0.000003 0.000101 0.000133 df H 21.467095 15.794560 24.135536 0.000144 -0.000063 0.000021 df binding energy -20.7979242Ha -565.94055eV -13051.155kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.1629632Ha Electrostatic = 4.1213162Ha Exchange-correlation = 7.3325565Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3947560Ha ===================== Total DFT-D energy = -18978.9803343Ha Total Energy Binding E Time Iter Ef -18978.980334Ha -20.7979242Ha 31.2m 16 Df binding energy extrapolated to T=0K -20.7979242 Ha -565.94055 eV Evaluating last optimization step: Predicted energy change = -0.001122 Ha Actual energy change = -0.001843 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.105718 10.489611 9.385172 2 S 7.040058 11.095213 11.466478 3 Au 8.582014 10.818569 4.505995 4 S 7.330591 10.795205 2.435753 5 Au 9.464152 12.889478 6.987927 6 Au 11.651440 14.087547 8.461370 7 Au 7.194867 13.408544 5.344930 8 Au 7.624922 8.146569 6.939099 9 Au 5.472110 9.300000 8.407343 10 Au 8.385393 5.871335 5.378673 11 Au 12.218883 11.753803 7.098574 12 Au 14.126188 10.624848 8.643037 13 Au 11.721908 14.005921 5.637896 14 Au 14.274166 10.496625 5.722591 15 Au 7.149475 11.117419 6.875471 16 S 3.884135 8.145190 9.813819 17 S 16.131456 9.784121 4.361485 18 Au 12.597496 8.782084 7.156308 19 Au 10.789672 11.151700 9.459595 20 S 11.661954 12.345746 11.383423 21 Au 11.356148 10.882575 4.599252 22 S 12.195665 11.821687 2.514623 23 Au 12.645128 6.363778 8.573826 24 S 11.418431 16.218519 4.720707 25 S 11.187777 16.177799 9.552543 26 Au 10.416067 6.965598 6.993115 27 S 14.500858 5.261107 9.710707 28 Au 12.791708 6.312978 5.777191 29 S 14.768994 5.310961 4.813214 30 S 16.043150 9.680741 9.751263 31 Au 8.341659 5.771900 8.233220 32 S 6.727487 4.439089 9.406586 33 S 6.980539 4.668474 3.827998 34 S 6.902667 15.266248 3.851503 35 Au 10.004916 8.430127 9.392576 36 S 10.099731 6.955927 11.308892 37 Au 10.003553 8.419279 4.577473 38 S 10.621644 7.309747 2.531859 39 Au 6.934832 13.449921 8.226721 40 Au 5.445190 9.425359 5.642208 41 S 3.818827 8.058260 4.492790 42 S 6.555246 15.672807 9.024620 43 Au 5.342500 6.314031 9.592085 44 Au 5.412869 6.394679 4.116694 45 Au 8.865356 15.886432 9.380147 46 Au 9.167975 15.739057 4.278055 47 Au 15.258843 7.488444 9.720707 48 Au 15.421275 7.556827 4.574691 49 Au 10.911233 5.272877 3.662433 50 S 11.369146 3.117843 4.487336 51 Au 11.077290 3.228683 6.806357 52 Au 10.597551 4.989505 10.109341 53 S 10.780516 2.861728 9.099633 54 Au 13.777066 12.948891 3.867173 55 S 15.754829 13.735274 4.883763 56 Au 15.592837 13.735578 7.219962 57 Au 13.686514 13.013892 10.384142 58 S 15.822952 13.545045 9.546655 59 Au 5.430347 11.590937 3.578258 60 S 3.369756 12.363189 4.426363 61 Au 3.488870 12.375786 6.767624 62 Au 5.240024 11.890416 10.152633 63 S 3.296608 12.700314 9.082914 64 Au 9.917638 9.942401 6.966072 65 C 3.317260 8.730034 2.864335 66 C 7.629364 4.936121 2.129907 67 C 4.125933 8.668865 11.561208 68 C 7.268394 4.141880 11.137938 69 C 1.986486 11.518434 9.599972 70 C 3.247513 14.137859 3.988662 71 C 7.088157 9.021027 2.053201 72 C 7.947881 12.598165 12.002440 73 C 5.754235 15.628444 10.677351 74 C 11.542595 16.054630 11.349936 75 C 12.201654 16.351830 3.062711 76 C 6.909895 14.598336 2.137543 77 C 10.801702 12.911185 2.019484 78 C 15.929954 15.499071 4.423705 79 C 16.235288 15.222421 10.171057 80 C 12.171460 11.035938 12.564388 81 C 16.004259 10.168529 11.521605 82 C 14.133056 4.928010 11.479489 83 C 14.496651 4.707981 3.100682 84 C 15.764211 10.198293 2.609747 85 C 12.289694 7.974423 2.155403 86 C 9.989065 2.062797 3.898542 87 C 12.420730 2.214990 9.611604 88 C 11.611717 7.452896 12.210050 89 H 2.799007 7.930444 2.319852 90 H 4.171376 9.092248 2.283043 91 H 2.629485 9.562079 3.058017 92 H 6.868840 4.578482 1.423159 93 H 8.549679 4.347438 2.025167 94 H 7.852387 5.990415 1.940525 95 H 5.186813 8.706592 11.829100 96 H 3.602479 7.944204 12.198198 97 H 3.683959 9.667105 11.679706 98 H 8.064321 3.386916 11.112926 99 H 6.403826 3.757264 11.694218 100 H 7.639794 5.057809 11.609252 101 H 1.861822 11.607465 10.686821 102 H 2.251617 10.489235 9.331085 103 H 1.055356 11.809648 9.096851 104 H 2.346749 14.532996 4.474870 105 H 3.135929 14.204696 2.898788 106 H 4.130824 14.698018 4.315495 107 H 6.784199 8.444716 2.936290 108 H 8.050009 8.647677 1.678238 109 H 6.326403 8.943492 1.265790 110 H 8.134211 13.278060 11.163446 111 H 8.909537 12.272420 12.417282 112 H 7.354919 13.093511 12.781578 113 H 6.264422 14.941631 11.359348 114 H 4.719269 15.296562 10.527747 115 H 5.768081 16.645775 11.089589 116 H 11.120765 16.945231 11.833439 117 H 12.633553 16.039122 11.472624 118 H 11.114833 15.146019 11.786296 119 H 11.970283 17.345959 2.658751 120 H 11.846391 15.577317 2.376149 121 H 13.284753 16.246575 3.194135 122 H 5.946357 14.099678 1.970375 123 H 7.720611 13.878009 1.989941 124 H 7.024194 15.442915 1.445153 125 H 11.056198 13.370057 1.054397 126 H 10.594206 13.676222 2.777352 127 H 9.917854 12.271688 1.907511 128 H 15.994851 15.556963 3.330105 129 H 16.866388 15.858124 4.869136 130 H 15.087756 16.093577 4.793705 131 H 15.499240 15.965123 9.848471 132 H 17.229890 15.473700 9.783729 133 H 16.270594 15.167021 11.265953 134 H 11.259465 10.630996 13.022269 135 H 12.808927 11.488568 13.334260 136 H 12.712253 10.238992 12.046262 137 H 16.264129 11.234117 11.563993 138 H 16.759086 9.576110 12.054781 139 H 15.017991 10.010696 11.969029 140 H 13.404010 4.110657 11.537554 141 H 13.723248 5.810680 11.973722 142 H 15.071523 4.635429 11.968420 143 H 14.090406 3.692531 3.179525 144 H 15.468001 4.690771 2.590718 145 H 13.789839 5.339773 2.553009 146 H 15.922104 11.277903 2.491506 147 H 14.735960 9.944113 2.333710 148 H 16.473686 9.644897 1.981297 149 H 12.924605 7.995867 3.049977 150 H 12.145682 8.991961 1.771628 151 H 12.740574 7.342205 1.379559 152 H 9.020762 2.434918 4.250655 153 H 10.167094 1.047213 4.273536 154 H 10.021935 2.058140 2.801764 155 H 13.228019 2.869871 9.264896 156 H 12.536480 1.216061 9.171323 157 H 12.430907 2.137195 10.705954 158 H 12.441484 7.656198 11.522259 159 H 11.873798 6.653386 12.914299 160 H 11.359898 8.358121 12.771976 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001178 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.550010 Norm of Displacement of Cartesian Coordinates: 0.849955 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 67 -18978.9803343 -0.0018428 0.002713 0.204188 Step 67 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.184279E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.271299E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.204188E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.580136Ha -20.3977263Ha 1.48E-02 31.3m 1 Ef -18978.579834Ha -20.3974238Ha 1.16E-02 31.3m 2 Ef -18978.587839Ha -20.4054285Ha 2.53E-03 31.3m 3 Ef -18978.587157Ha -20.4047465Ha 1.21E-03 31.4m 4 Ef -18978.587048Ha -20.4046379Ha 7.86E-04 31.4m 5 Ef -18978.587007Ha -20.4045970Ha 4.36E-04 31.4m 6 Ef -18978.587020Ha -20.4046095Ha 9.40E-05 31.4m 7 Ef -18978.587033Ha -20.4046234Ha 5.20E-05 31.4m 8 Ef -18978.587044Ha -20.4046344Ha 2.55E-05 31.5m 9 Ef -18978.587046Ha -20.4046362Ha 1.44E-05 31.5m 10 Ef -18978.587047Ha -20.4046368Ha 8.32E-06 31.5m 11 Ef -18978.587046Ha -20.4046361Ha 3.89E-06 31.5m 12 Ef -18978.587046Ha -20.4046357Ha 2.10E-06 31.5m 13 Ef -18978.587045Ha -20.4046354Ha 1.09E-06 31.6m 14 Ef -18978.587045Ha -20.4046354Ha 6.06E-07 31.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16862Ha -4.588eV Energy of Lowest Unoccupied Molecular Orbital: -0.12040Ha -3.276eV 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 15.308820 19.808651 17.741963 -0.001038 0.005425 -0.001947 df S 13.306388 20.963495 21.675846 0.001628 -0.003139 0.001419 df Au 16.242647 20.496955 8.508568 -0.001450 -0.000027 0.001305 df S 13.871802 20.425809 4.588444 -0.000662 -0.003607 -0.000505 df Au 17.902936 24.333436 13.224029 -0.002919 0.003458 -0.000484 df Au 22.018601 26.609592 16.008911 0.003418 0.001001 0.001802 df Au 13.648929 25.320966 10.082271 0.000101 0.001349 -0.000022 df Au 14.420215 15.399588 13.113071 -0.002266 -0.004871 0.001658 df Au 10.360637 17.550445 15.922557 -0.005207 -0.005138 -0.002359 df Au 15.821320 11.101919 10.149955 -0.004783 -0.003935 -0.001225 df Au 23.109905 22.194629 13.433656 -0.003016 -0.003085 -0.002573 df Au 26.700358 20.053437 16.360741 -0.001273 0.004848 0.002131 df Au 22.173172 26.444784 10.675131 0.002334 -0.002420 -0.000679 df Au 26.979514 19.832250 10.827523 0.001536 0.000161 0.000592 df Au 13.519471 21.004466 12.998212 0.004921 0.007171 -0.001571 df S 7.363931 15.410595 18.613259 0.000745 -0.000854 0.000563 df S 30.484909 18.482612 8.252154 0.000104 0.000265 -0.000490 df Au 23.803122 16.585470 13.528029 0.001230 -0.001640 0.000335 df Au 20.386938 21.060218 17.882514 -0.000191 -0.001017 0.000900 df S 22.014955 23.303000 21.534361 -0.001374 -0.000023 -0.001781 df Au 21.482992 20.553434 8.699255 -0.001421 0.002014 0.000623 df S 23.079576 22.339413 4.762991 0.000632 0.000589 -0.001279 df Au 23.915534 12.010648 16.196466 0.001209 0.000795 0.000136 df S 21.607481 30.621076 8.914658 -0.001761 0.000109 0.001110 df S 21.128787 30.559472 18.067958 -0.001075 -0.000852 -0.000778 df Au 19.692699 13.142462 13.201032 -0.001960 0.003454 0.003376 df S 27.447102 9.935531 18.317478 0.000347 0.000286 0.000525 df Au 24.186907 11.920941 10.899450 -0.001009 -0.000042 0.001477 df S 27.925176 10.023074 9.090294 -0.000213 0.000020 -0.001007 df S 30.332108 18.290665 18.441230 -0.001124 -0.003590 -0.000608 df Au 15.763384 10.903741 15.540788 0.004076 0.003760 -0.002333 df S 12.697429 8.389457 17.751899 0.000076 0.001060 0.000409 df S 13.165667 8.844239 7.210017 -0.000291 0.000335 -0.000515 df S 13.092502 28.805241 7.221936 -0.000063 -0.001556 0.000290 df Au 18.915122 15.927387 17.734051 -0.000772 -0.001544 0.000345 df S 19.086743 13.157181 21.365620 0.001142 -0.000609 0.000149 df Au 18.890756 15.914692 8.652359 0.001878 0.001724 -0.002082 df S 20.071627 13.843928 4.770570 0.002599 0.000123 0.000873 df Au 13.111622 25.407013 15.531114 -0.002580 -0.003547 0.002529 df Au 10.264405 17.823514 10.711422 0.003309 0.003789 0.006305 df S 7.178543 15.213394 8.592412 0.001384 -0.000181 -0.003627 df S 12.376901 29.608274 17.034218 0.001366 -0.000364 -0.001046 df Au 10.115903 11.957151 18.138958 0.000683 0.000494 -0.000223 df Au 10.198595 12.089866 7.814913 -0.000458 -0.000202 0.000680 df Au 16.741062 30.010023 17.722261 -0.000254 0.001177 0.000374 df Au 17.365531 29.705901 8.051148 0.000304 0.000429 0.000034 df Au 28.862457 14.145852 18.359150 0.000406 0.000231 -0.000875 df Au 29.142260 14.273069 8.643738 -0.000125 -0.000153 0.000522 df Au 20.612661 9.994175 6.908453 -0.002389 -0.000665 -0.001187 df S 21.445390 5.917623 8.481242 0.000183 -0.000407 0.000195 df Au 20.888983 6.118094 12.863261 0.002044 0.000871 0.000355 df Au 20.020699 9.437646 19.098619 -0.000252 0.000399 -0.000033 df S 20.365981 5.410253 17.200623 -0.000628 -0.000470 -0.000715 df Au 26.059672 24.469981 7.317822 -0.000054 -0.001062 0.001352 df S 29.789953 25.964146 9.239408 -0.000813 -0.001536 -0.000320 df Au 29.443365 25.943137 13.648880 0.001919 0.003446 -0.000147 df Au 25.834428 24.579850 19.635069 0.000141 0.002047 0.002277 df S 29.863076 25.609366 18.049099 -0.000370 -0.002834 -0.001411 df Au 10.273111 21.887208 6.759350 0.000578 0.001143 -0.000435 df S 6.361235 23.310008 8.341935 0.000912 0.001454 -0.000484 df Au 6.621464 23.370181 12.761172 -0.002268 -0.001131 -0.000676 df Au 9.937790 22.465034 19.146569 0.000048 0.000826 0.000474 df S 6.264224 24.006006 17.130613 0.000265 0.000772 -0.000312 df Au 18.752770 18.778756 13.165743 0.003777 -0.004367 -0.002689 df C 6.202708 16.480373 5.524163 -0.000598 -0.000563 0.000694 df C 14.393649 9.377457 4.006652 0.000416 0.000137 -0.000123 df C 7.835690 16.393272 21.912825 -0.000395 0.000280 0.000385 df C 13.720005 7.805673 21.020108 -0.000127 0.000161 -0.000341 df C 3.764580 21.819153 18.152726 -0.000648 0.000438 0.000026 df C 6.148239 26.654694 7.477343 -0.000103 -0.001516 0.000558 df C 13.403079 17.078983 3.863029 -0.000201 0.000240 0.000311 df C 15.034203 23.803548 22.673278 -0.000756 0.000805 -0.000920 df C 10.851120 29.531319 20.151155 -0.000167 0.000312 -0.000013 df C 21.783011 30.325006 21.467900 0.000164 0.000501 0.000049 df C 23.088200 30.860182 5.780313 -0.000544 -0.000341 -0.000393 df C 13.099540 27.543906 3.981929 0.000185 -0.000082 -0.000841 df C 20.461813 24.399598 3.797459 0.000102 0.000224 0.000611 df C 30.087374 29.310387 8.407503 0.001010 -0.000749 0.000049 df C 30.556395 28.818694 19.174689 0.000377 0.000132 -0.000018 df C 22.988645 20.858263 23.799085 -0.000214 -0.000862 0.001264 df C 30.249453 19.190898 21.793598 -0.000355 0.000096 0.000089 df C 26.763626 9.286547 21.659606 0.000156 -0.000323 -0.000385 df C 27.395657 8.898614 5.851161 0.000326 -0.000068 0.000396 df C 29.795580 19.273899 4.943545 -0.000511 -0.000030 -0.000028 df C 23.229198 15.095622 4.089324 -0.000513 0.000839 -0.000018 df C 18.818910 3.950029 7.372093 0.000598 0.000662 0.000728 df C 23.470026 4.188915 18.150536 0.000211 0.001083 0.000271 df C 21.969442 14.077738 23.043556 0.000758 0.000618 -0.000510 df H 5.221640 14.967256 4.500105 -0.000056 -0.000043 0.000076 df H 7.807071 17.175411 4.414574 0.000152 0.000290 -0.000293 df H 4.900502 18.048776 5.899314 0.000105 0.000024 0.000071 df H 12.947602 8.739971 2.662478 -0.000171 -0.000034 -0.000087 df H 16.119944 8.247143 3.794868 0.000071 0.000046 0.000118 df H 14.843247 11.368581 3.679820 -0.000230 -0.000260 0.000121 df H 9.843303 16.485385 22.404385 0.000081 -0.000175 0.000007 df H 6.872939 15.004742 23.116305 0.000086 -0.000236 -0.000099 df H 6.976839 18.267211 22.149778 -0.000098 0.000209 -0.000172 df H 15.202109 6.355252 20.964376 0.000166 0.000008 0.000099 df H 12.077882 7.103891 22.075837 -0.000061 0.000220 0.000269 df H 14.453300 9.522149 21.912508 -0.000021 -0.000012 0.000056 df H 3.527788 22.047348 20.201047 -0.000010 -0.000059 0.000253 df H 4.259019 19.856975 17.703626 0.000205 -0.000389 0.000268 df H 2.015825 22.360243 17.177643 -0.000202 -0.000006 -0.000167 df H 4.476922 27.447523 8.413615 0.000020 0.000143 0.000153 df H 5.902774 26.758636 5.419988 -0.000389 0.000209 0.000021 df H 7.842342 27.698781 8.049412 -0.000026 0.000088 -0.000241 df H 12.855827 15.989037 5.539762 -0.000324 -0.000026 -0.000252 df H 15.208342 16.376743 3.121520 -0.000130 0.000345 -0.000206 df H 11.933716 16.938805 2.405405 -0.000284 0.000219 0.000009 df H 15.383919 25.079577 21.081319 -0.000075 -0.000228 0.000161 df H 16.854638 23.184283 23.447969 0.000045 -0.000022 0.000000 df H 13.927688 24.748002 24.151294 0.000230 -0.000137 0.000210 df H 11.794272 28.217660 21.440340 0.000032 0.000059 0.000099 df H 8.889135 28.928386 19.856121 -0.000022 -0.000145 0.000018 df H 10.895635 31.451635 20.933568 -0.000021 -0.000058 -0.000021 df H 20.964937 31.997219 22.382051 -0.000274 -0.000174 -0.000001 df H 23.843250 30.312195 21.712199 -0.000024 -0.000048 -0.000072 df H 20.984507 28.598224 22.283663 -0.000035 -0.000004 -0.000010 df H 22.613413 32.719568 4.990867 0.000357 0.000283 0.000112 df H 22.452025 29.365262 4.504002 -0.000084 0.000226 0.000051 df H 25.138446 30.712077 6.035271 -0.000103 -0.000351 -0.000060 df H 11.269630 26.619207 3.666709 -0.000068 -0.000179 0.000197 df H 14.616221 26.166519 3.700315 -0.000162 0.000135 -0.000083 df H 13.333706 29.139783 2.678724 0.000024 -0.000157 0.000106 df H 21.029996 25.394104 2.066057 -0.000143 -0.000382 -0.000736 df H 19.940332 25.739017 5.292134 0.000110 0.000451 -0.000241 df H 18.842230 23.164852 3.400485 -0.000361 -0.000200 0.000369 df H 30.245391 29.443902 6.344029 0.000122 -0.000114 0.000015 df H 31.831297 30.005712 9.288189 0.000056 -0.000517 0.000386 df H 28.467223 30.407357 9.083521 -0.000007 -0.000136 -0.000324 df H 29.101840 30.163593 18.577090 0.000135 -0.000069 0.000187 df H 32.400599 29.352146 18.394147 0.000109 -0.000988 0.000306 df H 30.671156 28.744839 21.243231 0.000395 -0.000231 -0.000055 df H 21.268079 20.126292 24.696200 0.000084 0.000183 0.000194 df H 24.212380 21.736460 25.222732 0.000268 0.000134 -0.000548 df H 23.992537 19.331930 22.832856 0.000054 0.000068 -0.000129 df H 30.755734 21.199386 21.891893 0.000117 0.000058 -0.000043 df H 31.661544 18.051840 22.800104 -0.000022 -0.000125 0.000151 df H 28.379189 18.894162 22.625930 -0.000036 0.000041 -0.000062 df H 25.357870 7.768369 21.760378 -0.000053 0.000377 -0.000013 df H 26.026898 10.956184 22.622440 -0.000289 -0.000104 -0.000093 df H 28.533709 8.686254 22.560129 0.000054 0.000318 0.000248 df H 26.624440 6.980267 5.992327 -0.000017 0.000071 -0.000026 df H 29.226107 8.867423 4.877669 -0.000125 0.000135 -0.000015 df H 26.057108 10.099549 4.827841 -0.000052 0.000067 -0.000048 df H 30.122057 21.309156 4.717357 0.000178 0.000076 0.000023 df H 27.847175 18.815271 4.422341 0.000081 0.000040 -0.000031 df H 31.121263 18.211812 3.753443 -0.000016 0.000089 0.000001 df H 24.408589 15.149876 5.793890 -0.000018 -0.000147 0.000025 df H 22.970602 17.012567 3.344326 -0.000135 -0.000316 -0.000334 df H 24.103819 13.887024 2.647904 -0.000124 -0.000035 -0.000015 df H 16.995539 4.659001 8.050072 0.000119 -0.000284 0.000113 df H 19.145540 2.022823 8.062923 0.000424 -0.000001 -0.000535 df H 18.865046 3.955632 5.298960 0.000101 0.000018 -0.000039 df H 24.995536 5.413006 17.472847 -0.000177 -0.000383 -0.000250 df H 23.674767 2.291691 17.335057 0.000262 -0.000312 0.000035 df H 23.510872 4.062366 20.219489 0.000399 0.000481 0.000008 df H 23.533197 14.418469 21.729852 -0.000343 -0.000113 0.000012 df H 22.444982 12.579592 24.395694 -0.000154 0.000180 0.000328 df H 21.517701 15.809928 24.079662 -0.000108 -0.000237 -0.000115 df binding energy -20.7997384Ha -565.98992eV -13052.294kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.1969550Ha Electrostatic = 4.1519837Ha Exchange-correlation = 7.3344136Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3951029Ha ===================== Total DFT-D energy = -18978.9821484Ha Total Energy Binding E Time Iter Ef -18978.982148Ha -20.7997384Ha 31.7m 16 Df binding energy extrapolated to T=0K -20.7997384 Ha -565.98992 eV Evaluating last optimization step: Predicted energy change = -0.001178 Ha Actual energy change = -0.001814 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.101079 10.482287 9.388643 2 S 7.041437 11.093404 11.470364 3 Au 8.595239 10.846521 4.502540 4 S 7.340641 10.808873 2.428100 5 Au 9.473826 12.876700 6.997855 6 Au 11.651742 14.081190 8.471551 7 Au 7.222702 13.399278 5.335308 8 Au 7.630849 8.149111 6.939139 9 Au 5.482613 9.287295 8.425854 10 Au 8.372282 5.874882 5.371125 11 Au 12.229235 11.744892 7.108785 12 Au 14.129221 10.611822 8.657732 13 Au 11.733537 13.993977 5.649036 14 Au 14.276944 10.494775 5.729679 15 Au 7.154196 11.115085 6.878358 16 S 3.896824 8.154935 9.849712 17 S 16.131919 9.780577 4.366852 18 Au 12.596070 8.776653 7.158725 19 Au 10.788303 11.144587 9.463019 20 S 11.649813 12.331416 11.395493 21 Au 11.368310 10.876409 4.603448 22 S 12.213186 11.821508 2.520466 23 Au 12.655556 6.355761 8.570801 24 S 11.434187 16.203976 4.717434 25 S 11.180872 16.171376 9.561152 26 Au 10.420928 6.954691 6.985685 27 S 14.524381 5.257657 9.693192 28 Au 12.799160 6.308290 5.767740 29 S 14.777367 5.303982 4.810377 30 S 16.051060 9.679003 9.758679 31 Au 8.341624 5.770011 8.223831 32 S 6.719190 4.439509 9.393900 33 S 6.966971 4.680170 3.815377 34 S 6.928254 15.243077 3.821684 35 Au 10.009452 8.428410 9.384456 36 S 10.100269 6.962480 11.306199 37 Au 9.996557 8.421692 4.578631 38 S 10.621447 7.325891 2.524477 39 Au 6.938371 13.444812 8.218712 40 Au 5.431689 9.431797 5.668241 41 S 3.798721 8.050581 4.546909 42 S 6.549574 15.668024 9.014120 43 Au 5.353106 6.327452 9.598723 44 Au 5.396864 6.397682 4.135474 45 Au 8.858989 15.880620 9.378217 46 Au 9.189443 15.719686 4.260484 47 Au 15.273354 7.485662 9.715244 48 Au 15.421420 7.552983 4.574069 49 Au 10.907751 5.288690 3.655796 50 S 11.348412 3.131471 4.488080 51 Au 11.053974 3.237556 6.806944 52 Au 10.594498 4.994187 10.106554 53 S 10.777213 2.862982 9.102178 54 Au 13.790184 12.948956 3.872425 55 S 15.764164 13.739635 4.889284 56 Au 15.580758 13.728517 7.222676 57 Au 13.670990 13.007097 10.390431 58 S 15.802859 13.551893 9.551172 59 Au 5.436296 11.582212 3.576894 60 S 3.366221 12.335125 4.414362 61 Au 3.503928 12.366967 6.752921 62 Au 5.258852 11.887984 10.131928 63 S 3.314885 12.703431 9.065130 64 Au 9.923538 9.937290 6.967011 65 C 3.282332 8.721038 2.923261 66 C 7.616791 4.962336 2.120229 67 C 4.146469 8.674946 11.595767 68 C 7.260314 4.130584 11.123362 69 C 1.992130 11.546198 9.606009 70 C 3.253508 14.105057 3.956839 71 C 7.092604 9.037808 2.044227 72 C 7.955758 12.596295 11.998182 73 C 5.742166 15.627301 10.663532 74 C 11.527073 16.047302 11.360323 75 C 12.217749 16.330505 3.058810 76 C 6.931978 14.575608 2.107146 77 C 10.827925 12.911711 2.009529 78 C 15.921553 15.510389 4.449059 79 C 16.169748 15.250196 10.146808 80 C 12.165067 11.037717 12.593933 81 C 16.007321 10.155386 11.532675 82 C 14.162701 4.914229 11.461770 83 C 14.497157 4.708944 3.096301 84 C 15.767142 10.199308 2.616011 85 C 12.292362 7.988259 2.163977 86 C 9.958538 2.090265 3.901144 87 C 12.419803 2.216679 9.604850 88 C 11.625728 7.449618 12.194125 89 H 2.763173 7.920331 2.381353 90 H 4.131324 9.088836 2.336092 91 H 2.593234 9.551001 3.121782 92 H 6.851576 4.624993 1.408923 93 H 8.530307 4.364200 2.008157 94 H 7.854708 6.015994 1.947277 95 H 5.208852 8.723690 11.855890 96 H 3.637002 7.940167 12.232622 97 H 3.691984 9.666592 11.721158 98 H 8.044609 3.363054 11.093870 99 H 6.391340 3.759217 11.682030 100 H 7.648357 5.038904 11.595600 101 H 1.866825 11.666954 10.689934 102 H 2.253776 10.507859 9.368355 103 H 1.066729 11.832531 9.090017 104 H 2.369085 14.524604 4.452293 105 H 3.123614 14.160061 2.868134 106 H 4.149989 14.657564 4.259566 107 H 6.803011 8.461034 2.931516 108 H 8.047908 8.666199 1.651837 109 H 6.315051 8.963630 1.272886 110 H 8.140819 13.271540 11.155754 111 H 8.919090 12.268594 12.408131 112 H 7.370215 13.096078 12.780314 113 H 6.241260 14.932143 11.345739 114 H 4.703928 15.308243 10.507407 115 H 5.765722 16.643488 11.077567 116 H 11.094167 16.932199 11.844071 117 H 12.617305 16.040523 11.489601 118 H 11.104523 15.133528 11.792007 119 H 11.966503 17.314450 2.641053 120 H 11.881100 15.539427 2.383415 121 H 13.302693 16.252131 3.193728 122 H 5.963631 14.086278 1.940339 123 H 7.734571 13.846726 1.958122 124 H 7.055894 15.420109 1.417520 125 H 11.128595 13.437981 1.093310 126 H 10.551969 13.620501 2.800477 127 H 9.970879 12.258312 1.799459 128 H 16.005172 15.581042 3.357116 129 H 16.844397 15.878339 4.915098 130 H 15.064206 16.090880 4.806792 131 H 15.400030 15.961886 9.830573 132 H 17.145659 15.532487 9.733763 133 H 16.230477 15.211114 11.241434 134 H 11.254582 10.650375 13.068666 135 H 12.812640 11.502440 13.347295 136 H 12.696304 10.230017 12.082627 137 H 16.275234 11.218232 11.584691 138 H 16.754567 9.552622 12.065296 139 H 15.017620 9.998360 11.973126 140 H 13.418807 4.110844 11.515096 141 H 13.772841 5.797763 11.971280 142 H 15.099388 4.596568 11.938306 143 H 14.089047 3.693798 3.171003 144 H 15.465790 4.692438 2.581152 145 H 13.788828 5.344451 2.554783 146 H 15.939906 11.276320 2.496318 147 H 14.736090 9.956613 2.340202 148 H 16.468663 9.637276 1.986236 149 H 12.916469 8.016969 3.065994 150 H 12.155519 9.002662 1.769741 151 H 12.755192 7.348696 1.401211 152 H 8.993652 2.465437 4.259915 153 H 10.131383 1.070432 4.266715 154 H 9.982953 2.093230 2.804089 155 H 13.227068 2.864439 9.246232 156 H 12.528147 1.212710 9.173317 157 H 12.441418 2.149712 10.699693 158 H 12.453232 7.629925 11.498943 159 H 11.877373 6.656833 12.909645 160 H 11.386677 8.366253 12.742408 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000869 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.436844 Norm of Displacement of Cartesian Coordinates: 0.707142 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 68 -18978.9821484 -0.0018141 0.001608 0.182458 Step 68 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.181415E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.160755E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.182458E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.583901Ha -20.4014914Ha 1.48E-02 31.8m 1 Ef -18978.581201Ha -20.3987907Ha 1.16E-02 31.8m 2 Ef -18978.589201Ha -20.4067910Ha 2.54E-03 31.8m 3 Ef -18978.588502Ha -20.4060916Ha 1.21E-03 31.8m 4 Ef -18978.588396Ha -20.4059859Ha 8.05E-04 31.8m 5 Ef -18978.588354Ha -20.4059435Ha 4.63E-04 31.9m 6 Ef -18978.588364Ha -20.4059535Ha 9.26E-05 31.9m 7 Ef -18978.588378Ha -20.4059683Ha 4.94E-05 31.9m 8 Ef -18978.588388Ha -20.4059783Ha 2.46E-05 31.9m 9 Ef -18978.588390Ha -20.4059802Ha 1.35E-05 31.9m 10 Ef -18978.588391Ha -20.4059810Ha 7.77E-06 32.0m 11 Ef -18978.588391Ha -20.4059805Ha 3.60E-06 32.0m 12 Ef -18978.588390Ha -20.4059801Ha 1.98E-06 32.0m 13 Ef -18978.588390Ha -20.4059799Ha 1.07E-06 32.0m 14 Ef -18978.588390Ha -20.4059799Ha 5.93E-07 32.0m 15 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: -0.12026Ha -3.272eV 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 15.301142 19.797600 17.743278 -0.001473 0.005310 -0.002002 df S 13.309525 20.962301 21.679690 0.000637 -0.003115 0.001083 df Au 16.266871 20.539090 8.498748 -0.002081 0.000334 0.001189 df S 13.895541 20.499984 4.573316 -0.000877 -0.003187 -0.001057 df Au 17.917160 24.314444 13.234502 -0.002940 0.003236 -0.000355 df Au 22.019687 26.601609 16.018060 0.003419 0.001016 0.001868 df Au 13.683800 25.312511 10.070584 0.000601 0.000702 0.000416 df Au 14.425179 15.405105 13.110953 -0.001962 -0.004964 0.001649 df Au 10.374354 17.540499 15.953400 -0.005429 -0.005300 -0.001635 df Au 15.798205 11.104307 10.143021 -0.005066 -0.004071 -0.001414 df Au 23.125079 22.181550 13.446311 -0.002515 -0.003401 -0.002568 df Au 26.707397 20.036431 16.376476 -0.001046 0.004782 0.002640 df Au 22.190161 26.428349 10.686703 0.002216 -0.002685 -0.000230 df Au 26.985805 19.830977 10.833137 0.001346 0.000430 0.000566 df Au 13.524741 20.999584 12.996482 0.004249 0.007703 -0.001075 df S 7.377794 15.433027 18.664061 0.001201 -0.000440 0.000834 df S 30.489389 18.472042 8.261054 0.000049 0.000255 -0.000444 df Au 23.800042 16.579870 13.527856 0.000927 -0.001322 0.000425 df Au 20.386690 21.047729 17.881382 0.000061 -0.001168 0.000707 df S 21.997177 23.270262 21.550738 -0.001544 -0.000748 -0.001782 df Au 21.508026 20.536707 8.703448 -0.001020 0.002035 0.000700 df S 23.119051 22.325328 4.770435 0.000523 0.000908 -0.001163 df Au 23.924557 11.997945 16.189156 0.001317 0.000822 0.000534 df S 21.629897 30.598910 8.899751 -0.001889 0.000176 0.000929 df S 21.118633 30.551181 18.075924 -0.001150 -0.000744 -0.000840 df Au 19.696022 13.125864 13.188238 -0.002291 0.003365 0.003117 df S 27.480039 9.939032 18.289193 0.000921 0.000050 0.000372 df Au 24.193041 11.916501 10.878090 -0.000717 -0.000453 0.000391 df S 27.928808 10.011151 9.075965 0.000036 0.000019 -0.000588 df S 30.353276 18.297480 18.436344 -0.001355 -0.003298 -0.000984 df Au 15.760395 10.901631 15.531346 0.004396 0.004002 -0.002616 df S 12.681201 8.391067 17.742709 -0.000005 0.000359 0.000573 df S 13.142463 8.854089 7.199794 -0.000210 0.000320 -0.000301 df S 13.123607 28.787594 7.188916 0.000432 -0.001640 -0.000183 df Au 18.914692 15.927512 17.721310 -0.000900 -0.000812 0.000464 df S 19.076288 13.171731 21.362418 0.000488 -0.000049 0.000080 df Au 18.874661 15.914338 8.653860 0.002296 0.001085 -0.001967 df S 20.054967 13.855555 4.761656 0.002181 0.000277 0.000555 df Au 13.115117 25.405247 15.507683 -0.002690 -0.004329 0.002273 df Au 10.245178 17.834998 10.739347 0.003177 0.004061 0.005915 df S 7.154224 15.207605 8.657597 0.000924 -0.000019 -0.002639 df S 12.370075 29.608353 17.007069 0.001252 -0.000244 -0.000904 df Au 10.117095 11.973389 18.157883 0.000380 0.000941 -0.000327 df Au 10.180252 12.098467 7.830046 -0.000381 -0.000407 0.000148 df Au 16.732122 30.004511 17.713077 -0.000195 0.001195 0.000426 df Au 17.395312 29.681066 8.017287 0.000434 0.000576 -0.000012 df Au 28.890129 14.149259 18.343553 0.000366 0.000107 -0.000687 df Au 29.138076 14.264948 8.637295 -0.000343 -0.000077 0.000324 df Au 20.594306 10.008924 6.907991 -0.002001 -0.000345 -0.001386 df S 21.407728 5.931633 8.494737 0.000203 -0.000384 0.000239 df Au 20.850088 6.116547 12.877556 0.001625 0.000709 0.000190 df Au 20.010104 9.444273 19.103635 -0.000322 0.000329 0.000076 df S 20.359615 5.408896 17.220499 -0.000339 -0.000564 -0.000612 df Au 26.088271 24.463295 7.323013 -0.000104 -0.001123 0.001266 df S 29.809902 25.968162 9.248147 -0.000863 -0.001954 -0.000442 df Au 29.429021 25.924346 13.653346 0.001801 0.003753 -0.000170 df Au 25.807704 24.562728 19.640504 0.000189 0.002875 0.001792 df S 29.829621 25.611988 18.056738 -0.000272 -0.003507 -0.001178 df Au 10.284260 21.891706 6.765721 0.000451 0.001750 -0.000057 df S 6.351820 23.250299 8.342712 0.000550 0.000418 -0.000124 df Au 6.655117 23.340396 12.755576 -0.001273 -0.000779 -0.000463 df Au 9.973704 22.460060 19.112015 0.001058 0.000540 -0.000662 df S 6.296663 24.009499 17.114396 -0.000127 0.000205 -0.000498 df Au 18.759247 18.771780 13.163998 0.003828 -0.004494 -0.002322 df C 6.179605 16.474381 5.588427 -0.000318 -0.000820 0.000835 df C 14.371478 9.396124 3.998491 0.000007 -0.000214 -0.000358 df C 7.869518 16.407246 21.960766 -0.000478 0.000453 0.000115 df C 13.704691 7.777988 21.005584 -0.000245 0.000320 -0.000075 df C 3.781403 21.862725 18.179679 -0.001219 0.000397 0.000064 df C 6.145217 26.592003 7.454960 -0.000162 -0.001656 0.000540 df C 13.441764 17.154345 3.836498 -0.000161 0.000865 -0.000312 df C 15.051493 23.794039 22.681512 -0.000620 0.000965 -0.000777 df C 10.827182 29.529720 20.114892 -0.000122 0.000275 0.000020 df C 21.755906 30.310413 21.478827 0.000212 0.000662 -0.000025 df C 23.112119 30.836459 5.766130 -0.000744 -0.000850 -0.000482 df C 13.101036 27.541085 3.944486 -0.000127 0.000162 -0.001120 df C 20.528571 24.400447 3.775553 0.000536 0.000167 -0.000437 df C 30.076437 29.325889 8.448139 0.000638 -0.000743 0.000450 df C 30.428499 28.856025 19.134311 0.000103 -0.000321 0.000004 df C 22.967685 20.836915 23.828540 -0.000061 -0.001008 0.001665 df C 30.274172 19.187303 21.792428 -0.000191 0.000527 0.000125 df C 26.821611 9.279968 21.635966 0.000164 0.000083 -0.000003 df C 27.380427 8.902429 5.833597 0.000229 0.000080 0.000382 df C 29.810278 19.269235 4.952349 -0.000514 0.000169 0.000242 df C 23.223371 15.095990 4.115644 -0.001090 0.000493 -0.000080 df C 18.776367 3.973870 7.381102 0.000858 0.000626 0.000857 df C 23.468428 4.191630 18.157521 -0.000035 0.000821 0.000202 df C 21.975252 14.063594 23.034310 0.001645 0.000439 -0.000549 df H 5.201444 14.961558 4.561257 -0.000096 0.000008 0.000091 df H 7.787198 17.170786 4.483457 0.000310 0.000356 -0.000328 df H 4.875596 18.042641 5.958540 0.000052 0.000045 0.000011 df H 12.918218 8.784151 2.651294 -0.000110 0.000120 0.000041 df H 16.085877 8.249151 3.777966 0.000140 0.000134 0.000176 df H 14.846262 11.384381 3.686601 0.000043 -0.000227 0.000216 df H 9.879728 16.508002 22.439245 0.000044 -0.000193 0.000019 df H 6.921863 15.010440 23.166627 0.000053 -0.000208 -0.000114 df H 7.001816 18.274566 22.211010 -0.000068 -0.000054 -0.000132 df H 15.169665 6.310405 20.934970 0.000286 -0.000047 0.000032 df H 12.056408 7.087678 22.059241 -0.000135 0.000195 0.000191 df H 14.461218 9.479362 21.906876 0.000002 -0.000056 0.000051 df H 3.551828 22.141546 20.222540 0.000145 -0.000031 0.000358 df H 4.264046 19.888071 17.775364 0.000344 -0.000278 0.000319 df H 2.039141 22.399277 17.192244 0.000023 0.000181 -0.000153 df H 4.492032 27.412695 8.399075 0.000302 0.000472 0.000058 df H 5.883150 26.680927 5.398846 -0.000311 0.000233 -0.000014 df H 7.853036 27.626336 8.002403 -0.000045 -0.000045 -0.000298 df H 12.922534 16.058923 5.518397 -0.000174 0.000111 -0.000124 df H 15.242277 16.463388 3.073569 -0.000068 0.000298 -0.000045 df H 11.953810 17.007212 2.399855 -0.000172 0.000211 0.000339 df H 15.409576 25.068099 21.089916 0.000028 -0.000349 0.000157 df H 16.869196 23.166038 23.456037 0.000162 -0.000026 -0.000011 df H 13.949070 24.743669 24.159682 0.000248 -0.000084 0.000324 df H 11.749368 28.199596 21.402869 0.000085 -0.000015 0.000141 df H 8.860910 28.948736 19.803176 -0.000094 -0.000075 -0.000062 df H 10.884382 31.446408 20.904822 -0.000064 -0.000052 -0.000161 df H 20.926765 31.977195 22.392826 -0.000248 -0.000205 -0.000026 df H 23.814501 30.305332 21.735556 -0.000078 -0.000042 -0.000043 df H 20.959448 28.578137 22.286146 -0.000071 -0.000111 0.000057 df H 22.597488 32.677338 4.958153 0.000371 0.000405 0.000111 df H 22.506816 29.316079 4.506106 0.000020 0.000413 0.000137 df H 25.164985 30.737361 6.024353 -0.000086 -0.000061 -0.000095 df H 11.259486 26.638202 3.634488 0.000007 -0.000213 0.000242 df H 14.599692 26.147386 3.645843 -0.000218 0.000052 -0.000126 df H 13.345537 29.142472 2.651178 0.000018 -0.000216 0.000324 df H 21.168382 25.490954 2.130197 -0.000145 -0.000538 -0.000562 df H 19.912004 25.654146 5.309867 -0.000074 0.000626 0.000422 df H 18.950411 23.167836 3.230856 -0.000139 -0.000256 0.000334 df H 30.256031 29.477659 6.387187 0.000262 -0.000037 -0.000075 df H 31.803927 30.035072 9.350456 0.000162 -0.000451 0.000361 df H 28.437524 30.400200 9.114338 0.000053 -0.000022 -0.000443 df H 28.919382 30.138108 18.533349 0.000036 -0.000116 -0.000027 df H 32.241560 29.452452 18.324995 0.000205 -0.000595 -0.000030 df H 30.564948 28.813449 21.202851 0.000359 -0.000319 0.000035 df H 21.241884 20.127087 24.732315 0.000112 0.000601 0.000106 df H 24.196385 21.716804 25.246238 0.000084 0.000027 -0.000484 df H 23.959557 19.298720 22.868818 -0.000029 0.000001 -0.000218 df H 30.786306 21.193342 21.898955 0.000198 -0.000103 -0.000043 df H 31.682387 18.039510 22.794101 -0.000128 -0.000192 0.000122 df H 28.402981 18.888920 22.622760 -0.000056 -0.000153 -0.000061 df H 25.397096 7.780046 21.740601 0.000119 0.000340 -0.000142 df H 26.121006 10.951404 22.624273 -0.000380 -0.000100 0.000070 df H 28.594296 8.644046 22.505693 0.000093 0.000109 -0.000016 df H 26.603394 6.985736 5.968660 -0.000027 0.000047 -0.000083 df H 29.205657 8.869389 4.849988 -0.000103 0.000124 -0.000047 df H 26.040263 10.111849 4.822590 -0.000075 0.000059 -0.000054 df H 30.156128 21.300588 4.722689 0.000240 -0.000002 -0.000055 df H 27.858569 18.826350 4.429182 0.000057 -0.000073 -0.000074 df H 31.125869 18.194154 3.762546 -0.000061 0.000108 -0.000079 df H 24.380903 15.155435 5.835019 0.000091 -0.000014 0.000048 df H 22.984943 17.012668 3.362541 0.000012 -0.000141 -0.000166 df H 24.118881 13.879506 2.693788 0.000132 -0.000150 0.000238 df H 16.954372 4.687443 8.058536 0.000049 -0.000278 0.000048 df H 19.095382 2.043948 8.068532 0.000370 -0.000070 -0.000462 df H 18.820307 3.984802 5.307866 -0.000041 0.000130 -0.000055 df H 24.992275 5.413656 17.471015 -0.000027 -0.000297 -0.000128 df H 23.668465 2.292077 17.347116 0.000208 -0.000259 0.000089 df H 23.520469 4.071215 20.226591 0.000496 0.000507 -0.000001 df H 23.541607 14.370600 21.716757 -0.000537 -0.000197 0.000157 df H 22.427581 12.568179 24.396907 -0.000268 0.000275 0.000375 df H 21.546964 15.810522 24.055851 -0.000346 -0.000152 -0.000107 df binding energy -20.8010604Ha -566.02589eV -13053.123kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.2210595Ha Electrostatic = 4.1733229Ha Exchange-correlation = 7.3358343Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950804Ha ===================== Total DFT-D energy = -18978.9834704Ha Total Energy Binding E Time Iter Ef -18978.983470Ha -20.8010604Ha 32.1m 16 Df binding energy extrapolated to T=0K -20.8010604 Ha -566.02589 eV Evaluating last optimization step: Predicted energy change = -0.000869 Ha Actual energy change = -0.001322 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.097016 10.476439 9.389339 2 S 7.043097 11.092772 11.472398 3 Au 8.608057 10.868819 4.497344 4 S 7.353204 10.848124 2.420095 5 Au 9.481353 12.866650 7.003397 6 Au 11.652317 14.076965 8.476392 7 Au 7.241155 13.394804 5.329123 8 Au 7.633476 8.152030 6.938017 9 Au 5.489872 9.282033 8.442176 10 Au 8.360050 5.876146 5.367456 11 Au 12.237265 11.737971 7.115481 12 Au 14.132946 10.602823 8.666058 13 Au 11.742528 13.985280 5.655160 14 Au 14.280273 10.494101 5.732649 15 Au 7.156985 11.112501 6.877442 16 S 3.904160 8.166806 9.876596 17 S 16.134290 9.774984 4.371562 18 Au 12.594440 8.773689 7.158633 19 Au 10.788172 11.137979 9.462420 20 S 11.640405 12.314092 11.404159 21 Au 11.381557 10.867557 4.605667 22 S 12.234075 11.814055 2.524405 23 Au 12.660330 6.349039 8.566933 24 S 11.446049 16.192246 4.709545 25 S 11.175499 16.166989 9.565367 26 Au 10.422686 6.945908 6.978915 27 S 14.541810 5.259509 9.678224 28 Au 12.802406 6.305941 5.756437 29 S 14.779289 5.297673 4.802794 30 S 16.062262 9.682609 9.756093 31 Au 8.340042 5.768895 8.218834 32 S 6.710603 4.440361 9.389037 33 S 6.954692 4.685382 3.809967 34 S 6.944714 15.233739 3.804211 35 Au 10.009224 8.428476 9.377713 36 S 10.094737 6.970180 11.304505 37 Au 9.988041 8.421505 4.579426 38 S 10.612632 7.332044 2.519760 39 Au 6.940221 13.443878 8.206313 40 Au 5.421515 9.437875 5.683017 41 S 3.785852 8.047518 4.581403 42 S 6.545962 15.668066 8.999753 43 Au 5.353736 6.336045 9.608738 44 Au 5.387157 6.402233 4.143482 45 Au 8.854258 15.877703 9.373357 46 Au 9.205203 15.706544 4.242566 47 Au 15.287998 7.487465 9.706990 48 Au 15.419206 7.548686 4.570659 49 Au 10.898037 5.296495 3.655552 50 S 11.328482 3.138885 4.495221 51 Au 11.033392 3.236737 6.814509 52 Au 10.588891 4.997694 10.109209 53 S 10.773844 2.862265 9.112696 54 Au 13.805318 12.945418 3.875171 55 S 15.774721 13.741759 4.893909 56 Au 15.573167 13.718573 7.225040 57 Au 13.656849 12.998036 10.393307 58 S 15.785155 13.553281 9.555214 59 Au 5.442196 11.584592 3.580265 60 S 3.361238 12.303528 4.414773 61 Au 3.521736 12.351206 6.749960 62 Au 5.277857 11.885352 10.113643 63 S 3.332051 12.705280 9.056548 64 Au 9.926966 9.933598 6.966088 65 C 3.270106 8.717867 2.957268 66 C 7.605059 4.972215 2.115910 67 C 4.164370 8.682341 11.621137 68 C 7.252210 4.115934 11.115676 69 C 2.001032 11.569256 9.620272 70 C 3.251909 14.071882 3.944995 71 C 7.113075 9.077689 2.030188 72 C 7.964907 12.591263 12.002539 73 C 5.729498 15.626455 10.644343 74 C 11.512730 16.039580 11.366106 75 C 12.230407 16.317951 3.051305 76 C 6.932770 14.574114 2.087332 77 C 10.863252 12.912161 1.997937 78 C 15.915765 15.518592 4.470563 79 C 16.102068 15.269951 10.125442 80 C 12.153976 11.026420 12.609520 81 C 16.020402 10.153483 11.532056 82 C 14.193385 4.910748 11.449260 83 C 14.489098 4.710962 3.087007 84 C 15.774920 10.196840 2.620670 85 C 12.289279 7.988454 2.177905 86 C 9.936025 2.102882 3.905911 87 C 12.418957 2.218115 9.608546 88 C 11.628802 7.442134 12.189232 89 H 2.752485 7.917316 2.413713 90 H 4.120808 9.086388 2.372543 91 H 2.580054 9.547755 3.153124 92 H 6.836027 4.648373 1.403005 93 H 8.512280 4.365263 1.999214 94 H 7.856304 6.024355 1.950865 95 H 5.228127 8.735658 11.874337 96 H 3.662892 7.943183 12.259251 97 H 3.705202 9.670484 11.753560 98 H 8.027441 3.339322 11.078309 99 H 6.379976 3.750638 11.673247 100 H 7.652547 5.016262 11.592620 101 H 1.879546 11.716802 10.701307 102 H 2.256436 10.524314 9.406317 103 H 1.079067 11.853187 9.097744 104 H 2.377081 14.506173 4.444599 105 H 3.113229 14.118938 2.856946 106 H 4.155648 14.619227 4.234689 107 H 6.838310 8.498016 2.920210 108 H 8.065866 8.712050 1.626463 109 H 6.325684 8.999829 1.269948 110 H 8.154396 13.265467 11.160303 111 H 8.926794 12.258939 12.412400 112 H 7.381530 13.093786 12.784753 113 H 6.217498 14.922583 11.325911 114 H 4.688992 15.319011 10.479389 115 H 5.759767 16.640723 11.062355 116 H 11.073967 16.921603 11.849773 117 H 12.602091 16.036891 11.501961 118 H 11.091262 15.122899 11.793321 119 H 11.958076 17.292103 2.623742 120 H 11.910094 15.513401 2.384528 121 H 13.316736 16.265511 3.187950 122 H 5.958263 14.096330 1.923288 123 H 7.725824 13.836601 1.929297 124 H 7.062154 15.421532 1.402943 125 H 11.201826 13.489232 1.127252 126 H 10.536978 13.575589 2.809860 127 H 10.028125 12.259891 1.709695 128 H 16.010802 15.598905 3.379954 129 H 16.829913 15.893876 4.948048 130 H 15.048490 16.087093 4.823100 131 H 15.303478 15.948400 9.807426 132 H 17.061499 15.585566 9.697170 133 H 16.174274 15.247420 11.220066 134 H 11.240721 10.650796 13.087778 135 H 12.804176 11.492038 13.359734 136 H 12.678852 10.212443 12.101657 137 H 16.291411 11.215034 11.588428 138 H 16.765597 9.546097 12.062119 139 H 15.030210 9.995586 11.971449 140 H 13.439565 4.117023 11.504631 141 H 13.822641 5.795233 11.972250 142 H 15.131450 4.574232 11.909500 143 H 14.077910 3.696692 3.158479 144 H 15.454968 4.693479 2.566503 145 H 13.779914 5.350960 2.552005 146 H 15.957936 11.271786 2.499139 147 H 14.742120 9.962475 2.343822 148 H 16.471100 9.627932 1.991054 149 H 12.901818 8.019911 3.087759 150 H 12.163108 9.002716 1.779380 151 H 12.763162 7.344718 1.425491 152 H 8.971867 2.480488 4.264393 153 H 10.104841 1.081611 4.269683 154 H 9.959278 2.108667 2.808802 155 H 13.225342 2.864783 9.245263 156 H 12.524812 1.212915 9.179698 157 H 12.446496 2.154394 10.703451 158 H 12.457682 7.604594 11.492013 159 H 11.868165 6.650794 12.910287 160 H 11.402162 8.366568 12.729808 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000735 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.444373 Norm of Displacement of Cartesian Coordinates: 0.659697 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 69 -18978.9834704 -0.0013220 0.001753 0.160414 Step 69 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.132200E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.175290E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.160414E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.585403Ha -20.4029928Ha 1.48E-02 32.2m 1 Ef -18978.582331Ha -20.3999210Ha 1.16E-02 32.2m 2 Ef -18978.590333Ha -20.4079230Ha 2.53E-03 32.3m 3 Ef -18978.589647Ha -20.4072368Ha 1.20E-03 32.3m 4 Ef -18978.589540Ha -20.4071301Ha 8.02E-04 32.3m 5 Ef -18978.589500Ha -20.4070899Ha 4.80E-04 32.3m 6 Ef -18978.589508Ha -20.4070976Ha 9.08E-05 32.3m 7 Ef -18978.589524Ha -20.4071140Ha 4.42E-05 32.4m 8 Ef -18978.589531Ha -20.4071213Ha 2.20E-05 32.4m 9 Ef -18978.589533Ha -20.4071231Ha 1.20E-05 32.4m 10 Ef -18978.589534Ha -20.4071240Ha 6.54E-06 32.4m 11 Ef -18978.589534Ha -20.4071240Ha 2.80E-06 32.4m 12 Ef -18978.589534Ha -20.4071239Ha 1.53E-06 32.5m 13 Ef -18978.589534Ha -20.4071239Ha 8.89E-07 32.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16888Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.12045Ha -3.278eV 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 15.293867 19.789206 17.743269 -0.001775 0.004918 -0.002129 df S 13.314402 20.966477 21.684412 -0.000189 -0.002786 0.000766 df Au 16.293160 20.579534 8.487430 -0.002682 0.000458 0.000780 df S 13.923199 20.581000 4.560775 -0.000997 -0.002004 -0.001263 df Au 17.930016 24.297867 13.240782 -0.002907 0.003025 -0.000163 df Au 22.020055 26.598348 16.019643 0.003373 0.001038 0.001855 df Au 13.710441 25.310575 10.061374 0.000919 0.000059 0.000937 df Au 14.429049 15.413159 13.108803 -0.001610 -0.004955 0.001532 df Au 10.385697 17.535660 15.983816 -0.005607 -0.005258 -0.000589 df Au 15.775725 11.107884 10.140737 -0.005278 -0.004147 -0.001560 df Au 23.139292 22.171929 13.455117 -0.002206 -0.003731 -0.002249 df Au 26.715622 20.024652 16.385452 -0.000927 0.004593 0.003053 df Au 22.205338 26.415971 10.691492 0.002126 -0.002822 0.000098 df Au 26.996737 19.827817 10.834610 0.001345 0.000617 0.000421 df Au 13.528665 20.995053 12.990997 0.003621 0.007919 -0.000864 df S 7.387542 15.449414 18.705860 0.001218 0.000118 0.000918 df S 30.500969 18.453402 8.272300 -0.000021 0.000141 -0.000440 df Au 23.795874 16.578782 13.525196 0.000644 -0.001019 0.000557 df Au 20.388409 21.039804 17.875271 0.000498 -0.001351 0.000538 df S 21.983423 23.242331 21.561018 -0.001531 -0.001391 -0.001573 df Au 21.533905 20.516209 8.706234 -0.000705 0.002235 0.000649 df S 23.160023 22.302957 4.777258 0.000526 0.001008 -0.001021 df Au 23.924636 11.989336 16.179545 0.001255 0.000861 0.000638 df S 21.651048 30.579442 8.876811 -0.002005 0.000254 0.000645 df S 21.106597 30.546824 18.077115 -0.001270 -0.000578 -0.000915 df Au 19.698128 13.111248 13.177244 -0.002396 0.003206 0.002874 df S 27.499873 9.951462 18.265362 0.001209 -0.000233 0.000190 df Au 24.195940 11.915841 10.856765 -0.000497 -0.000757 -0.000540 df S 27.925827 9.995547 9.062517 0.000250 0.000051 -0.000197 df S 30.378551 18.313334 18.423200 -0.001415 -0.002724 -0.001323 df Au 15.756759 10.901323 15.526821 0.004740 0.004148 -0.002848 df S 12.670896 8.388386 17.741334 0.000072 -0.000240 0.000880 df S 13.118145 8.865016 7.196558 -0.000009 0.000171 0.000048 df S 13.146836 28.785748 7.167363 0.000859 -0.001614 -0.000746 df Au 18.912025 15.930852 17.708523 -0.001169 -0.000091 0.000466 df S 19.063576 13.187153 21.358136 0.000086 0.000494 -0.000032 df Au 18.855182 15.911412 8.657760 0.002613 0.000407 -0.001811 df S 20.029167 13.857805 4.757550 0.001465 0.000462 0.000236 df Au 13.116404 25.411139 15.475895 -0.002606 -0.004698 0.001738 df Au 10.228292 17.846907 10.758744 0.003013 0.004235 0.005187 df S 7.131559 15.210957 8.707612 0.000641 0.000081 -0.001479 df S 12.362693 29.616821 16.970395 0.001303 -0.000006 -0.000892 df Au 10.109055 11.975115 18.181956 -0.000061 0.001124 -0.000298 df Au 10.162620 12.112903 7.839941 -0.000225 -0.000443 -0.000525 df Au 16.721780 30.004681 17.696060 -0.000155 0.001194 0.000519 df Au 17.420311 29.664349 7.983142 0.000438 0.000629 -0.000190 df Au 28.915375 14.160809 18.327202 0.000402 -0.000073 -0.000549 df Au 29.138149 14.250287 8.633992 -0.000458 0.000045 0.000227 df Au 20.567880 10.016344 6.917685 -0.001595 -0.000058 -0.001389 df S 21.367940 5.937586 8.511844 0.000158 -0.000251 0.000304 df Au 20.807314 6.104279 12.895453 0.001356 0.000530 0.000061 df Au 19.997942 9.450832 19.108773 -0.000295 0.000234 0.000175 df S 20.346017 5.405528 17.244788 -0.000130 -0.000605 -0.000399 df Au 26.116505 24.454433 7.326987 -0.000265 -0.000976 0.001068 df S 29.825784 25.977171 9.260345 -0.000807 -0.002148 -0.000510 df Au 29.410061 25.916403 13.662399 0.001574 0.003762 -0.000147 df Au 25.785611 24.554948 19.647818 0.000232 0.003504 0.001491 df S 29.799257 25.631905 18.069189 -0.000237 -0.003872 -0.000983 df Au 10.300119 21.908601 6.771624 0.000429 0.002266 0.000241 df S 6.353155 23.211434 8.351040 0.000213 -0.000704 0.000181 df Au 6.696847 23.316546 12.758590 -0.000485 -0.000534 -0.000140 df Au 9.996174 22.458278 19.099488 0.001296 0.000104 -0.001173 df S 6.321932 24.008286 17.107133 -0.000341 -0.000148 -0.000688 df Au 18.763974 18.767173 13.160568 0.003835 -0.004625 -0.002006 df C 6.163429 16.481076 5.635526 0.000050 -0.000708 0.000673 df C 14.341539 9.412041 3.993975 -0.000481 -0.000382 -0.000437 df C 7.908406 16.413106 21.999246 -0.000370 0.000345 -0.000237 df C 13.699696 7.737639 20.995275 -0.000205 0.000311 0.000219 df C 3.801791 21.876724 18.186374 -0.001190 0.000093 -0.000004 df C 6.143636 26.557039 7.460162 -0.000053 -0.001232 0.000373 df C 13.493208 17.228916 3.825782 -0.000135 0.001169 -0.000525 df C 15.064957 23.788975 22.699643 -0.000247 0.000765 -0.000295 df C 10.801931 29.528680 20.068671 -0.000058 0.000024 0.000015 df C 21.724458 30.293757 21.482849 0.000141 0.000502 -0.000133 df C 23.136160 30.811418 5.744671 -0.000504 -0.000710 -0.000230 df C 13.094929 27.552452 3.920898 -0.000391 0.000237 -0.000887 df C 20.596995 24.399224 3.764885 0.000803 -0.000011 0.000060 df C 30.059281 29.342866 8.478911 0.000121 -0.000497 0.000582 df C 30.314311 28.902124 19.110459 -0.000075 -0.000896 -0.000113 df C 22.951588 20.805938 23.832172 0.000099 -0.000730 0.001317 df C 30.309645 19.202162 21.780237 -0.000054 0.000630 0.000143 df C 26.868553 9.286728 21.617972 0.000270 0.000515 0.000370 df C 27.358937 8.899586 5.817551 0.000058 0.000195 0.000228 df C 29.835828 19.253984 4.961961 -0.000342 0.000279 0.000396 df C 23.210847 15.080742 4.139987 -0.001242 -0.000040 -0.000034 df C 18.740428 3.982757 7.381204 0.000887 0.000419 0.000626 df C 23.458750 4.192083 18.172186 -0.000229 0.000350 0.000099 df C 21.973461 14.042974 23.033321 0.001802 0.000168 -0.000284 df H 5.188966 14.969529 4.602903 -0.000123 0.000046 0.000053 df H 7.776540 17.175946 4.538763 0.000206 0.000230 -0.000184 df H 4.858260 18.049794 5.999249 -0.000005 0.000021 -0.000077 df H 12.879082 8.819814 2.648686 0.000016 0.000146 0.000139 df H 16.043473 8.248871 3.760668 0.000146 0.000177 0.000170 df H 14.837269 11.397250 3.689230 0.000322 -0.000073 0.000183 df H 9.922249 16.519156 22.460318 -0.000007 -0.000130 0.000069 df H 6.974964 15.011851 23.210867 0.000016 -0.000095 -0.000084 df H 7.037601 18.276337 22.265231 -0.000030 -0.000246 -0.000035 df H 15.149407 6.256485 20.903273 0.000228 -0.000096 -0.000009 df H 12.048255 7.050398 22.045466 -0.000114 0.000103 0.000052 df H 14.476087 9.422709 21.909748 0.000039 -0.000051 0.000020 df H 3.563293 22.190044 20.222633 0.000258 0.000103 0.000232 df H 4.284431 19.896458 17.814855 0.000246 -0.000018 0.000380 df H 2.066499 22.401314 17.181871 0.000199 0.000222 -0.000073 df H 4.500001 27.384382 8.415552 0.000330 0.000583 0.000137 df H 5.868696 26.641211 5.405614 -0.000250 0.000170 -0.000028 df H 7.858477 27.586524 7.994564 0.000013 -0.000086 -0.000326 df H 13.003522 16.133403 5.516576 0.000077 0.000096 0.000057 df H 15.290833 16.548357 3.046972 -0.000061 0.000087 0.000010 df H 11.990898 17.061800 2.406869 -0.000036 0.000062 0.000423 df H 15.427037 25.069477 21.113317 0.000042 -0.000242 0.000061 df H 16.880847 23.155147 23.473226 0.000206 0.000041 -0.000041 df H 13.960891 24.735532 24.178729 0.000148 -0.000089 0.000310 df H 11.702836 28.178556 21.350823 0.000081 -0.000023 0.000122 df H 8.831925 28.970302 19.739594 -0.000126 0.000032 -0.000107 df H 10.870794 31.438753 20.873528 -0.000126 -0.000032 -0.000217 df H 20.887350 31.956083 22.398181 -0.000199 -0.000136 -0.000031 df H 23.781210 30.293396 21.753225 -0.000116 0.000029 0.000006 df H 20.926995 28.556639 22.278814 -0.000044 -0.000139 0.000066 df H 22.579161 32.629145 4.913798 0.000239 0.000285 0.000095 df H 22.560669 29.262257 4.505176 -0.000175 0.000330 0.000061 df H 25.190481 30.760900 6.006603 -0.000021 0.000049 -0.000155 df H 11.241727 26.672577 3.613702 0.000041 -0.000154 0.000175 df H 14.575686 26.142138 3.609087 -0.000174 -0.000073 -0.000060 df H 13.350656 29.157107 2.633715 -0.000041 -0.000119 0.000326 df H 21.303104 25.590347 2.220323 0.000088 -0.000128 -0.000086 df H 19.890478 25.559034 5.332738 -0.000125 0.000119 0.000067 df H 19.062504 23.186652 3.070442 -0.000232 -0.000090 -0.000348 df H 30.256399 29.502048 6.419989 0.000470 -0.000138 -0.000099 df H 31.771761 30.069990 9.395791 0.000297 -0.000361 0.000262 df H 28.402753 30.393894 9.136607 0.000177 -0.000073 -0.000401 df H 28.759627 30.129864 18.513708 0.000341 -0.000206 0.000023 df H 32.096799 29.555139 18.276361 0.000011 -0.000023 -0.000196 df H 30.470570 28.884104 21.178321 0.000257 -0.000361 0.000074 df H 21.222319 20.103571 24.735990 0.000005 0.000732 0.000134 df H 24.182673 21.676920 25.253554 -0.000007 -0.000058 -0.000257 df H 23.934593 19.264246 22.869170 -0.000181 -0.000046 -0.000227 df H 30.825429 21.207103 21.886305 0.000212 -0.000157 -0.000023 df H 31.718348 18.051471 22.777217 -0.000206 -0.000167 0.000053 df H 28.439872 18.906281 22.615162 -0.000078 -0.000171 -0.000034 df H 25.423772 7.806676 21.734270 0.000171 0.000088 -0.000137 df H 26.209959 10.963894 22.626743 -0.000348 -0.000050 0.000185 df H 28.642540 8.616078 22.457472 0.000007 -0.000059 -0.000297 df H 26.572316 6.986402 5.949957 -0.000020 0.000026 -0.000097 df H 29.180007 8.859417 4.825993 -0.000036 0.000094 -0.000068 df H 26.020564 10.118675 4.816238 -0.000106 0.000030 -0.000041 df H 30.198669 21.281742 4.728688 0.000200 -0.000053 -0.000110 df H 27.880882 18.827235 4.436397 0.000011 -0.000107 -0.000084 df H 31.142407 18.165159 3.774660 -0.000101 0.000077 -0.000113 df H 24.349498 15.143427 5.871590 0.000111 0.000169 0.000044 df H 22.993012 16.997944 3.381091 0.000126 0.000019 -0.000007 df H 24.119793 13.856601 2.733361 0.000315 -0.000189 0.000381 df H 16.916498 4.699405 8.050265 0.000049 -0.000239 0.000034 df H 19.053082 2.052086 8.070163 0.000364 -0.000144 -0.000321 df H 18.793858 3.997676 5.308275 -0.000118 0.000223 -0.000050 df H 24.980258 5.416180 17.481661 0.000177 -0.000074 -0.000147 df H 23.657387 2.292475 17.363397 0.000127 -0.000089 0.000211 df H 23.515145 4.073094 20.241368 0.000444 0.000468 0.000026 df H 23.545927 14.318815 21.715726 -0.000413 -0.000257 0.000129 df H 22.400278 12.543946 24.399770 -0.000318 0.000320 0.000318 df H 21.574822 15.801802 24.046774 -0.000389 0.000022 -0.000079 df binding energy -20.8021213Ha -566.05476eV -13053.789kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.2402471Ha Electrostatic = 4.1910367Ha Exchange-correlation = 7.3361641Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949973Ha ===================== Total DFT-D energy = -18978.9845314Ha Total Energy Binding E Time Iter Ef -18978.984531Ha -20.8021213Ha 32.6m 15 Df binding energy extrapolated to T=0K -20.8021213 Ha -566.05476 eV Evaluating last optimization step: Predicted energy change = -0.000735 Ha Actual energy change = -0.001061 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.093166 10.471997 9.389334 2 S 7.045678 11.094982 11.474896 3 Au 8.621969 10.890220 4.491354 4 S 7.367839 10.890996 2.413458 5 Au 9.488156 12.857878 7.006720 6 Au 11.652511 14.075240 8.477230 7 Au 7.255253 13.393779 5.324250 8 Au 7.635524 8.156293 6.936880 9 Au 5.495874 9.279471 8.458271 10 Au 8.348154 5.878039 5.366247 11 Au 12.244786 11.732879 7.120141 12 Au 14.137298 10.596589 8.670808 13 Au 11.750559 13.978730 5.657694 14 Au 14.286058 10.492429 5.733429 15 Au 7.159061 11.110104 6.874540 16 S 3.909319 8.175478 9.898715 17 S 16.140418 9.765120 4.377513 18 Au 12.592234 8.773114 7.157225 19 Au 10.789081 11.133785 9.459186 20 S 11.633127 12.299312 11.409599 21 Au 11.395252 10.856710 4.607141 22 S 12.255756 11.802217 2.528016 23 Au 12.660372 6.344483 8.561846 24 S 11.457241 16.181944 4.697406 25 S 11.169130 16.164683 9.565997 26 Au 10.423801 6.938174 6.973097 27 S 14.552306 5.266087 9.665613 28 Au 12.803940 6.305591 5.745153 29 S 14.777711 5.289415 4.795678 30 S 16.075637 9.690999 9.749138 31 Au 8.338118 5.768732 8.216440 32 S 6.705150 4.438942 9.388309 33 S 6.941824 4.691165 3.808254 34 S 6.957006 15.232762 3.792805 35 Au 10.007813 8.430244 9.370947 36 S 10.088010 6.978341 11.302239 37 Au 9.977732 8.419957 4.581489 38 S 10.598979 7.333234 2.517587 39 Au 6.940902 13.446996 8.189491 40 Au 5.412579 9.444177 5.693282 41 S 3.773859 8.049292 4.607870 42 S 6.542055 15.672547 8.980347 43 Au 5.349482 6.336958 9.621477 44 Au 5.377827 6.409872 4.148718 45 Au 8.848785 15.877794 9.364352 46 Au 9.218432 15.697698 4.224497 47 Au 15.301357 7.493578 9.698338 48 Au 15.419244 7.540927 4.568912 49 Au 10.884053 5.300421 3.660681 50 S 11.307427 3.142035 4.504274 51 Au 11.010756 3.230246 6.823980 52 Au 10.582455 5.001165 10.111927 53 S 10.766649 2.860482 9.125549 54 Au 13.820259 12.940729 3.877274 55 S 15.783125 13.746527 4.900364 56 Au 15.563134 13.714370 7.229830 57 Au 13.645157 12.993919 10.397177 58 S 15.769088 13.563820 9.561803 59 Au 5.450588 11.593532 3.583389 60 S 3.361945 12.282962 4.419180 61 Au 3.543819 12.338585 6.751555 62 Au 5.289748 11.884409 10.107014 63 S 3.345422 12.704638 9.052705 64 Au 9.929467 9.931160 6.964273 65 C 3.261546 8.721410 2.982192 66 C 7.589216 4.980637 2.113520 67 C 4.184948 8.685442 11.641500 68 C 7.249567 4.094582 11.110221 69 C 2.011821 11.576664 9.623814 70 C 3.251072 14.053380 3.947748 71 C 7.140298 9.117150 2.024517 72 C 7.972032 12.588584 12.012134 73 C 5.716136 15.625905 10.619883 74 C 11.496088 16.030766 11.368234 75 C 12.243129 16.304700 3.039949 76 C 6.929538 14.580130 2.074850 77 C 10.899461 12.911513 1.992291 78 C 15.906686 15.527576 4.486847 79 C 16.041643 15.294346 10.112820 80 C 12.145457 11.010028 12.611442 81 C 16.039174 10.161346 11.525605 82 C 14.218226 4.914325 11.439738 83 C 14.477726 4.709458 3.078516 84 C 15.788440 10.188769 2.625757 85 C 12.282652 7.980385 2.190787 86 C 9.917007 2.107584 3.905965 87 C 12.413836 2.218355 9.616307 88 C 11.627855 7.431222 12.188709 89 H 2.745882 7.921534 2.435751 90 H 4.115168 9.089119 2.401810 91 H 2.570880 9.551540 3.174666 92 H 6.815316 4.667244 1.401624 93 H 8.489840 4.365115 1.990060 94 H 7.851545 6.031165 1.952256 95 H 5.250628 8.741561 11.885488 96 H 3.690992 7.943929 12.282662 97 H 3.724138 9.671421 11.782253 98 H 8.016721 3.310790 11.061536 99 H 6.375662 3.730910 11.665958 100 H 7.660415 4.986283 11.594139 101 H 1.885614 11.742466 10.701357 102 H 2.267223 10.528752 9.427215 103 H 1.093544 11.854265 9.092254 104 H 2.381298 14.491191 4.453318 105 H 3.105580 14.097922 2.860528 106 H 4.158527 14.598160 4.230541 107 H 6.881168 8.537429 2.919246 108 H 8.091561 8.757013 1.612388 109 H 6.345310 9.028716 1.273660 110 H 8.163637 13.266196 11.172686 111 H 8.932959 12.253176 12.421496 112 H 7.387785 13.089480 12.794832 113 H 6.192874 14.911449 11.298369 114 H 4.673654 15.330424 10.445743 115 H 5.752577 16.636671 11.045796 116 H 11.053110 16.910431 11.852607 117 H 12.584475 16.030575 11.511311 118 H 11.074089 15.111523 11.789440 119 H 11.948377 17.266600 2.600270 120 H 11.938592 15.484920 2.384036 121 H 13.330228 16.277967 3.178557 122 H 5.948866 14.114520 1.912289 123 H 7.713121 13.833824 1.909846 124 H 7.064863 15.429276 1.393702 125 H 11.273117 13.541828 1.174944 126 H 10.525587 13.525259 2.821964 127 H 10.087442 12.269848 1.624808 128 H 16.010997 15.611811 3.397312 129 H 16.812892 15.912353 4.972038 130 H 15.030090 16.083756 4.834884 131 H 15.218939 15.944037 9.797033 132 H 16.984894 15.639906 9.671434 133 H 16.124331 15.284809 11.207085 134 H 11.230368 10.638352 13.089722 135 H 12.796919 11.470932 13.363605 136 H 12.665641 10.194200 12.101844 137 H 16.312114 11.222315 11.581734 138 H 16.784627 9.552427 12.053184 139 H 15.049732 10.004773 11.967428 140 H 13.453681 4.131115 11.501280 141 H 13.869713 5.801843 11.973557 142 H 15.156980 4.559432 11.883982 143 H 14.061464 3.697044 3.148581 144 H 15.441394 4.688202 2.553806 145 H 13.769490 5.354572 2.548643 146 H 15.980447 11.261813 2.502314 147 H 14.753928 9.962944 2.347640 148 H 16.479852 9.612588 1.997464 149 H 12.885199 8.013556 3.107112 150 H 12.167378 8.994924 1.789196 151 H 12.763645 7.332597 1.446432 152 H 8.951825 2.486818 4.260017 153 H 10.082457 1.085917 4.270546 154 H 9.945281 2.115479 2.809018 155 H 13.218983 2.866119 9.250896 156 H 12.518950 1.213125 9.188314 157 H 12.443679 2.155388 10.711271 158 H 12.459968 7.577190 11.491468 159 H 11.853717 6.637971 12.911802 160 H 11.416904 8.361954 12.725005 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000574 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.302847 Norm of Displacement of Cartesian Coordinates: 0.495403 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 70 -18978.9845314 -0.0010609 0.001706 0.081874 Step 70 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.106094E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.170574E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.818739E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.588971Ha -20.4065608Ha 1.48E-02 32.6m 1 Ef -18978.583539Ha -20.4011293Ha 1.16E-02 32.7m 2 Ef -18978.591533Ha -20.4091229Ha 2.52E-03 32.7m 3 Ef -18978.590848Ha -20.4084380Ha 1.20E-03 32.7m 4 Ef -18978.590742Ha -20.4083316Ha 8.15E-04 32.7m 5 Ef -18978.590701Ha -20.4082909Ha 5.16E-04 32.7m 6 Ef -18978.590703Ha -20.4082929Ha 8.96E-05 32.8m 7 Ef -18978.590721Ha -20.4083109Ha 4.06E-05 32.8m 8 Ef -18978.590726Ha -20.4083159Ha 1.92E-05 32.8m 9 Ef -18978.590728Ha -20.4083175Ha 1.10E-05 32.8m 10 Ef -18978.590728Ha -20.4083183Ha 6.59E-06 32.8m 11 Ef -18978.590729Ha -20.4083193Ha 2.45E-06 32.9m 12 Ef -18978.590730Ha -20.4083196Ha 1.13E-06 32.9m 13 Ef -18978.590730Ha -20.4083198Ha 6.97E-07 32.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16899Ha -4.598eV Energy of Lowest Unoccupied Molecular Orbital: -0.12055Ha -3.280eV 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 15.290741 19.783338 17.741976 -0.001750 0.004328 -0.002250 df S 13.320346 20.971468 21.688422 -0.000571 -0.002241 0.000617 df Au 16.314308 20.598453 8.478860 -0.002932 0.000132 0.000127 df S 13.949381 20.660889 4.555746 -0.000861 -0.000463 -0.001138 df Au 17.935983 24.287368 13.240950 -0.002776 0.002898 0.000042 df Au 22.019353 26.599926 16.012687 0.003285 0.001050 0.001679 df Au 13.712471 25.315731 10.063445 0.000807 -0.000337 0.001649 df Au 14.430496 15.417584 13.108167 -0.001361 -0.004748 0.001298 df Au 10.389531 17.539304 16.000798 -0.005618 -0.005026 0.000384 df Au 15.764521 11.105305 10.149588 -0.005288 -0.004126 -0.001568 df Au 23.147084 22.168352 13.457686 -0.002210 -0.004030 -0.001562 df Au 26.724379 20.023409 16.383213 -0.000993 0.004392 0.003172 df Au 22.211370 26.412577 10.688223 0.001885 -0.002661 0.000334 df Au 27.010343 19.824578 10.831861 0.001586 0.000674 0.000158 df Au 13.529302 20.987342 12.983184 0.003215 0.007498 -0.001058 df S 7.385772 15.452669 18.716294 0.000739 0.000625 0.000841 df S 30.518752 18.433437 8.284858 -0.000090 -0.000038 -0.000437 df Au 23.793961 16.582758 13.521819 0.000549 -0.000750 0.000681 df Au 20.393475 21.036147 17.865740 0.001031 -0.001478 0.000392 df S 21.981523 23.223792 21.561650 -0.001347 -0.001724 -0.001204 df Au 21.554595 20.492011 8.708270 -0.000580 0.002521 0.000438 df S 23.188239 22.270648 4.781515 0.000303 0.000732 -0.000800 df Au 23.915584 11.985736 16.172162 0.001049 0.000836 0.000441 df S 21.661389 30.570802 8.856839 -0.002050 0.000315 0.000358 df S 21.095860 30.545946 18.072341 -0.001414 -0.000418 -0.000976 df Au 19.699171 13.101668 13.174348 -0.002270 0.002998 0.002648 df S 27.500506 9.971732 18.257325 0.001077 -0.000417 0.000067 df Au 24.195290 11.919592 10.843937 -0.000432 -0.000834 -0.000972 df S 27.917327 9.982401 9.053922 0.000331 0.000090 -0.000007 df S 30.403598 18.335140 18.402342 -0.001285 -0.002024 -0.001450 df Au 15.755947 10.899427 15.533486 0.005029 0.004050 -0.002902 df S 12.670222 8.381765 17.753814 0.000267 -0.000589 0.001287 df S 13.103056 8.863886 7.210504 0.000241 -0.000008 0.000363 df S 13.148404 28.808917 7.178244 0.001069 -0.001360 -0.001270 df Au 18.906034 15.934320 17.702980 -0.001545 0.000451 0.000405 df S 19.049733 13.194107 21.355612 0.000045 0.000834 -0.000131 df Au 18.839391 15.902548 8.664830 0.002796 -0.000007 -0.001599 df S 20.000580 13.841506 4.762947 0.000704 0.000558 0.000034 df Au 13.113090 25.421081 15.446477 -0.002425 -0.004408 0.001031 df Au 10.222687 17.849780 10.757517 0.002876 0.004284 0.004428 df S 7.122132 15.220806 8.715011 0.000571 0.000104 -0.000599 df S 12.356511 29.628856 16.939232 0.001521 0.000217 -0.000963 df Au 10.092977 11.960787 18.201566 -0.000459 0.000942 -0.000160 df Au 10.154005 12.120803 7.843273 -0.000120 -0.000433 -0.000933 df Au 16.712708 30.008929 17.678005 -0.000154 0.001180 0.000607 df Au 17.427946 29.665789 7.967065 0.000269 0.000570 -0.000399 df Au 28.930456 14.179734 18.314389 0.000469 -0.000237 -0.000545 df Au 29.144135 14.234747 8.636089 -0.000406 0.000187 0.000280 df Au 20.543152 10.005781 6.937742 -0.001357 0.000016 -0.001178 df S 21.342800 5.926344 8.530943 0.000060 -0.000047 0.000371 df Au 20.779106 6.079001 12.914777 0.001370 0.000354 0.000011 df Au 19.989479 9.451553 19.114286 -0.000156 0.000120 0.000205 df S 20.331473 5.397346 17.269075 -0.000165 -0.000533 -0.000168 df Au 26.140146 24.437409 7.322863 -0.000148 -0.000933 0.000653 df S 29.834659 25.984678 9.268090 -0.000702 -0.002119 -0.000535 df Au 29.395752 25.918116 13.669669 0.001364 0.003590 -0.000075 df Au 25.777079 24.555614 19.652683 0.000262 0.003561 0.001479 df S 29.783105 25.659132 18.079317 -0.000264 -0.003895 -0.000916 df Au 10.313664 21.938826 6.776460 0.000449 0.002440 0.000326 df S 6.358678 23.200017 8.366988 0.000026 -0.001516 0.000323 df Au 6.729693 23.308719 12.772708 -0.000182 -0.000565 0.000272 df Au 10.001257 22.463071 19.113504 0.000826 -0.000230 -0.000985 df S 6.336033 24.011580 17.114757 -0.000220 -0.000190 -0.000810 df Au 18.765007 18.764333 13.157731 0.003779 -0.004681 -0.001837 df C 6.173670 16.496387 5.635597 0.000268 -0.000306 0.000299 df C 14.317607 9.404188 4.003240 -0.000646 -0.000316 -0.000220 df C 7.927997 16.410312 22.007353 -0.000105 -0.000013 -0.000492 df C 13.705485 7.702624 20.999345 -0.000037 0.000128 0.000383 df C 3.817684 21.871495 18.175916 -0.000636 -0.000153 0.000046 df C 6.126477 26.552810 7.486885 0.000079 -0.000294 0.000056 df C 13.540057 17.302584 3.810562 -0.000022 0.001039 -0.000423 df C 15.076369 23.784347 22.718527 0.000159 0.000299 0.000286 df C 10.784670 29.530172 20.031681 -0.000016 -0.000265 -0.000018 df C 21.698407 30.278606 21.479935 -0.000035 0.000109 -0.000202 df C 23.152603 30.805634 5.728408 0.000011 -0.000053 -0.000048 df C 13.068953 27.595549 3.928020 -0.000390 0.000213 -0.000281 df C 20.642425 24.386503 3.768957 0.000770 -0.000235 -0.000264 df C 30.040521 29.354350 8.492071 -0.000178 -0.000098 0.000464 df C 30.258211 28.941704 19.102663 -0.000093 -0.000870 -0.000087 df C 22.950759 20.768427 23.804818 0.000182 -0.000082 0.000469 df C 30.353419 19.232740 21.757184 0.000017 0.000383 0.000127 df C 26.887747 9.310138 21.615137 0.000345 0.000624 0.000460 df C 27.339010 8.892959 5.807379 -0.000084 0.000219 -0.000019 df C 29.866077 19.236400 4.972507 -0.000030 0.000274 0.000399 df C 23.191641 15.050012 4.151020 -0.000825 -0.000559 0.000106 df C 18.726598 3.965874 7.377860 0.000678 0.000075 0.000153 df C 23.445710 4.185707 18.194494 -0.000226 -0.000065 0.000024 df C 21.959780 14.019885 23.044256 0.001118 -0.000042 0.000175 df H 5.203192 14.987129 4.595749 -0.000120 0.000046 0.000005 df H 7.796858 17.184482 4.551556 0.000025 0.000002 -0.000001 df H 4.869545 18.067897 5.990164 -0.000071 -0.000004 -0.000139 df H 12.847374 8.815894 2.664784 0.000109 0.000070 0.000138 df H 16.011693 8.231427 3.760018 0.000094 0.000105 0.000050 df H 14.820528 11.387389 3.692418 0.000378 0.000076 0.000036 df H 9.944537 16.515421 22.456048 -0.000054 -0.000006 0.000081 df H 6.999418 15.011567 23.225514 -0.000038 0.000044 -0.000008 df H 7.061604 18.274470 22.281814 0.000002 -0.000289 0.000054 df H 15.149821 6.218539 20.888883 0.000033 -0.000049 -0.000008 df H 12.055143 7.007516 22.045417 -0.000041 -0.000016 -0.000084 df H 14.488624 9.377819 21.925888 0.000091 -0.000037 -0.000032 df H 3.559653 22.186284 20.208853 0.000188 0.000206 -0.000054 df H 4.306100 19.892921 17.807383 0.000049 0.000216 0.000285 df H 2.087922 22.389216 17.158899 0.000252 0.000144 0.000036 df H 4.473316 27.358674 8.444462 0.000125 0.000438 0.000279 df H 5.855251 26.639143 5.432214 -0.000198 0.000005 -0.000005 df H 7.833082 27.591677 8.029810 0.000080 -0.000039 -0.000248 df H 13.060998 16.202912 5.501721 0.000248 0.000019 0.000144 df H 15.340362 16.630231 3.030783 -0.000088 -0.000124 0.000012 df H 12.037777 17.123757 2.392628 -0.000027 -0.000170 0.000311 df H 15.442190 25.073106 21.138584 -0.000028 -0.000002 -0.000055 df H 16.889174 23.144735 23.493442 0.000143 0.000067 -0.000100 df H 13.967519 24.727408 24.196168 0.000008 -0.000084 0.000159 df H 11.672328 28.164911 21.306554 0.000009 0.000021 0.000030 df H 8.812546 28.986275 19.692395 -0.000096 0.000117 -0.000086 df H 10.860432 31.433991 20.851039 -0.000190 -0.000001 -0.000173 df H 20.862633 31.940926 22.397333 -0.000131 0.000025 -0.000004 df H 23.753879 30.274250 21.759739 -0.000125 0.000135 0.000037 df H 20.893861 28.540756 22.266110 0.000024 -0.000085 0.000024 df H 22.564077 32.605981 4.883078 -0.000018 0.000019 0.000098 df H 22.601609 29.237596 4.500063 -0.000424 0.000166 -0.000076 df H 25.206548 30.789679 5.997845 0.000058 -0.000048 -0.000074 df H 11.206787 26.733690 3.621851 -0.000007 -0.000067 0.000035 df H 14.536507 26.174861 3.600267 -0.000137 -0.000122 0.000013 df H 13.329823 29.205243 2.647203 -0.000126 0.000016 0.000171 df H 21.379582 25.636067 2.286978 -0.000071 0.000017 -0.000040 df H 19.896175 25.489536 5.358231 0.000098 -0.000276 0.000129 df H 19.130721 23.194835 2.996407 0.000048 0.000319 -0.000099 df H 30.238941 29.513954 6.433628 0.000639 -0.000326 -0.000018 df H 31.746686 30.096313 9.408688 0.000317 -0.000292 0.000143 df H 28.374788 30.387456 9.152846 0.000302 -0.000239 -0.000243 df H 28.683950 30.143827 18.505511 0.000377 -0.000298 0.000113 df H 32.028591 29.615512 18.258592 0.000053 0.000029 -0.000267 df H 30.420780 28.938107 21.170419 0.000207 -0.000300 0.000151 df H 21.220775 20.049482 24.695831 -0.000143 0.000540 0.000193 df H 24.174826 21.623501 25.242592 -0.000033 -0.000115 0.000001 df H 23.937873 19.237493 22.828971 -0.000305 -0.000062 -0.000165 df H 30.865865 21.239232 21.853070 0.000150 -0.000093 -0.000006 df H 31.771047 18.088561 22.748358 -0.000196 -0.000056 -0.000003 df H 28.489201 18.938846 22.605254 -0.000091 -0.000043 -0.000006 df H 25.430780 7.842522 21.746230 0.000143 -0.000189 -0.000003 df H 26.258252 10.995524 22.629166 -0.000195 0.000068 0.000167 df H 28.662086 8.622160 22.439565 -0.000108 -0.000093 -0.000322 df H 26.541617 6.984161 5.940587 0.000004 0.000012 -0.000070 df H 29.158541 8.842475 4.813211 0.000016 0.000059 -0.000063 df H 26.006165 10.120672 4.809854 -0.000128 -0.000000 -0.000006 df H 30.234712 21.263082 4.739114 0.000049 -0.000033 -0.000127 df H 27.909597 18.818443 4.444271 -0.000067 -0.000027 -0.000054 df H 31.169493 18.141073 3.787836 -0.000140 0.000021 -0.000100 df H 24.325411 15.111023 5.885549 0.000047 0.000335 0.000024 df H 22.984007 16.969489 3.394044 0.000127 0.000155 0.000088 df H 24.098830 13.823826 2.745201 0.000346 -0.000133 0.000333 df H 16.897667 4.687015 8.027878 0.000100 -0.000190 0.000037 df H 19.032231 2.038422 8.078938 0.000374 -0.000152 -0.000177 df H 18.802225 3.975976 5.305756 -0.000061 0.000273 -0.000008 df H 24.965125 5.419010 17.513997 0.000316 0.000140 -0.000230 df H 23.650006 2.291743 17.375691 0.000042 0.000103 0.000329 df H 23.494888 4.054618 20.263287 0.000272 0.000362 0.000018 df H 23.539004 14.285080 21.731058 -0.000106 -0.000236 -0.000004 df H 22.370934 12.508842 24.402127 -0.000273 0.000282 0.000188 df H 21.583375 15.780021 24.063968 -0.000129 0.000152 -0.000121 df binding energy -20.8030461Ha -566.07993eV -13054.369kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.2313882Ha Electrostatic = 4.1827378Ha Exchange-correlation = 7.3344082Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3947263Ha ===================== Total DFT-D energy = -18978.9854561Ha Total Energy Binding E Time Iter Ef -18978.985456Ha -20.8030461Ha 33.0m 15 Df binding energy extrapolated to T=0K -20.8030461 Ha -566.07993 eV Evaluating last optimization step: Predicted energy change = -0.000574 Ha Actual energy change = -0.000925 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.091512 10.468892 9.388649 2 S 7.048824 11.097623 11.477019 3 Au 8.633160 10.900232 4.486819 4 S 7.381695 10.933272 2.410797 5 Au 9.491313 12.852322 7.006809 6 Au 11.652140 14.076075 8.473549 7 Au 7.256327 13.396508 5.325346 8 Au 7.636290 8.158634 6.936543 9 Au 5.497903 9.281400 8.467258 10 Au 8.342225 5.876674 5.370930 11 Au 12.248909 11.730987 7.121501 12 Au 14.141932 10.595932 8.669623 13 Au 11.753751 13.976934 5.655964 14 Au 14.293258 10.490715 5.731974 15 Au 7.159398 11.106023 6.870405 16 S 3.908382 8.177200 9.904237 17 S 16.149828 9.754555 4.384158 18 Au 12.591222 8.775218 7.155438 19 Au 10.791762 11.131850 9.454143 20 S 11.632121 12.289502 11.409934 21 Au 11.406201 10.843905 4.608218 22 S 12.270688 11.785119 2.530269 23 Au 12.655582 6.342578 8.557940 24 S 11.462713 16.177372 4.686837 25 S 11.163448 16.164218 9.563471 26 Au 10.424352 6.933104 6.971564 27 S 14.552641 5.276813 9.661360 28 Au 12.803596 6.307577 5.738364 29 S 14.773213 5.282459 4.791129 30 S 16.088891 9.702538 9.738100 31 Au 8.337688 5.767728 8.219967 32 S 6.704793 4.435439 9.394914 33 S 6.933839 4.690567 3.815634 34 S 6.957836 15.245023 3.798563 35 Au 10.004643 8.432079 9.368014 36 S 10.080685 6.982020 11.300903 37 Au 9.969376 8.415266 4.585230 38 S 10.583851 7.324610 2.520443 39 Au 6.939148 13.452257 8.173924 40 Au 5.409613 9.445697 5.692633 41 S 3.768870 8.054504 4.611785 42 S 6.538784 15.678915 8.963856 43 Au 5.340974 6.329376 9.631854 44 Au 5.373268 6.414053 4.150481 45 Au 8.843984 15.880041 9.354797 46 Au 9.222472 15.698459 4.215989 47 Au 15.309338 7.503592 9.691557 48 Au 15.422412 7.532704 4.570021 49 Au 10.870968 5.294831 3.671295 50 S 11.294123 3.136086 4.514381 51 Au 10.995829 3.216869 6.834206 52 Au 10.577977 5.001546 10.114845 53 S 10.758952 2.856152 9.138401 54 Au 13.832769 12.931720 3.875092 55 S 15.787822 13.750499 4.904462 56 Au 15.555562 13.715276 7.233677 57 Au 13.640643 12.994271 10.399752 58 S 15.760541 13.578228 9.567162 59 Au 5.457756 11.609526 3.585948 60 S 3.364867 12.276920 4.427619 61 Au 3.561200 12.334443 6.759026 62 Au 5.292438 11.886945 10.114431 63 S 3.352884 12.706381 9.056739 64 Au 9.930014 9.929658 6.962771 65 C 3.266965 8.729512 2.982229 66 C 7.576551 4.976482 2.118424 67 C 4.195315 8.683963 11.645790 68 C 7.252631 4.076053 11.112375 69 C 2.020231 11.573897 9.618281 70 C 3.241992 14.051142 3.961889 71 C 7.165090 9.156133 2.016462 72 C 7.978071 12.586134 12.022127 73 C 5.707002 15.626694 10.600309 74 C 11.482303 16.022748 11.366692 75 C 12.251830 16.301640 3.031343 76 C 6.915792 14.602936 2.078619 77 C 10.923501 12.904782 1.994446 78 C 15.896759 15.533653 4.493810 79 C 16.011956 15.315290 10.108694 80 C 12.145019 10.990178 12.596967 81 C 16.062338 10.177528 11.513406 82 C 14.228383 4.926713 11.438238 83 C 14.467181 4.705951 3.073132 84 C 15.804447 10.179465 2.631337 85 C 12.272488 7.964123 2.196625 86 C 9.909689 2.098650 3.904195 87 C 12.406935 2.214981 9.628112 88 C 11.620615 7.419004 12.194495 89 H 2.753411 7.930847 2.431966 90 H 4.125919 9.093636 2.408580 91 H 2.576852 9.561120 3.169858 92 H 6.798537 4.665170 1.410143 93 H 8.473023 4.355884 1.989716 94 H 7.842686 6.025947 1.953943 95 H 5.262422 8.739585 11.883229 96 H 3.703932 7.943779 12.290413 97 H 3.736840 9.670433 11.791028 98 H 8.016940 3.290709 11.053921 99 H 6.379307 3.708218 11.665932 100 H 7.667050 4.962528 11.602680 101 H 1.883687 11.740476 10.694065 102 H 2.278690 10.526881 9.423261 103 H 1.104881 11.847863 9.080098 104 H 2.367177 14.477587 4.468617 105 H 3.098465 14.096828 2.874604 106 H 4.145089 14.600887 4.249192 107 H 6.911583 8.574212 2.911385 108 H 8.117770 8.800339 1.603821 109 H 6.370117 9.061502 1.266124 110 H 8.171655 13.268117 11.186057 111 H 8.937366 12.247666 12.432194 112 H 7.391293 13.085181 12.804061 113 H 6.176730 14.904229 11.274943 114 H 4.663398 15.338876 10.420767 115 H 5.747093 16.634152 11.033894 116 H 11.040030 16.902410 11.852158 117 H 12.570011 16.020443 11.514758 118 H 11.056555 15.103118 11.782718 119 H 11.940396 17.254342 2.584013 120 H 11.960256 15.471870 2.381331 121 H 13.338731 16.293197 3.173923 122 H 5.930376 14.146859 1.916601 123 H 7.692388 13.851140 1.905179 124 H 7.053839 15.454749 1.400840 125 H 11.313588 13.566022 1.210216 126 H 10.528602 13.488482 2.835454 127 H 10.123542 12.274178 1.585630 128 H 16.001759 15.618112 3.404529 129 H 16.799623 15.926283 4.978863 130 H 15.015291 16.080349 4.843477 131 H 15.178893 15.951427 9.792695 132 H 16.948800 15.671854 9.662031 133 H 16.097984 15.313387 11.202903 134 H 11.229551 10.609729 13.068471 135 H 12.792767 11.442664 13.357804 136 H 12.667377 10.180043 12.080571 137 H 16.333513 11.239317 11.564146 138 H 16.812514 9.572054 12.037913 139 H 15.075836 10.022006 11.962185 140 H 13.457389 4.150084 11.507609 141 H 13.895269 5.818581 11.974839 142 H 15.167323 4.562651 11.874506 143 H 14.045219 3.695859 3.143623 144 H 15.430036 4.679236 2.547041 145 H 13.761870 5.355629 2.545265 146 H 15.999521 11.251939 2.507831 147 H 14.769123 9.958291 2.351807 148 H 16.494185 9.599842 2.004437 149 H 12.872453 7.996409 3.114499 150 H 12.162613 8.979867 1.796051 151 H 12.752552 7.315254 1.452698 152 H 8.941860 2.480262 4.248170 153 H 10.071423 1.078686 4.275190 154 H 9.949709 2.103996 2.807685 155 H 13.210975 2.867617 9.268008 156 H 12.515044 1.212738 9.194819 157 H 12.432959 2.145611 10.722870 158 H 12.456305 7.559339 11.499580 159 H 11.838189 6.619394 12.913049 160 H 11.421430 8.350427 12.734103 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000799 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.453363 Norm of Displacement of Cartesian Coordinates: 0.648237 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 71 -18978.9854561 -0.0009247 0.001587 0.112906 Step 71 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.924744E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.158740E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.112906E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.588509Ha -20.4060994Ha 1.48E-02 33.1m 1 Ef -18978.584776Ha -20.4023661Ha 1.16E-02 33.1m 2 Ef -18978.592776Ha -20.4103660Ha 2.52E-03 33.1m 3 Ef -18978.592104Ha -20.4096941Ha 1.20E-03 33.1m 4 Ef -18978.591989Ha -20.4095791Ha 7.86E-04 33.1m 5 Ef -18978.591949Ha -20.4095394Ha 4.72E-04 33.2m 6 Ef -18978.591955Ha -20.4095448Ha 9.06E-05 33.2m 7 Ef -18978.591972Ha -20.4095617Ha 4.28E-05 33.2m 8 Ef -18978.591978Ha -20.4095679Ha 2.11E-05 33.2m 9 Ef -18978.591980Ha -20.4095697Ha 1.18E-05 33.2m 10 Ef -18978.591981Ha -20.4095705Ha 6.42E-06 33.3m 11 Ef -18978.591981Ha -20.4095708Ha 2.63E-06 33.3m 12 Ef -18978.591981Ha -20.4095709Ha 1.39E-06 33.3m 13 Ef -18978.591981Ha -20.4095710Ha 8.21E-07 33.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16923Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.12062Ha -3.282eV 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 15.288902 19.774982 17.744341 -0.001711 0.003587 -0.002342 df S 13.334633 20.981866 21.698170 -0.000609 -0.001469 0.000562 df Au 16.344627 20.620837 8.472729 -0.002872 -0.000212 -0.000937 df S 13.985987 20.722424 4.558633 -0.000308 0.001337 -0.000608 df Au 17.943012 24.272071 13.243718 -0.002502 0.002698 0.000382 df Au 22.017418 26.604538 16.001098 0.003124 0.001107 0.001359 df Au 13.708463 25.324969 10.072439 0.000457 -0.000587 0.002569 df Au 14.436364 15.423704 13.110489 -0.001007 -0.004408 0.000968 df Au 10.393651 17.542703 16.018510 -0.005494 -0.004653 0.001310 df Au 15.754130 11.103771 10.167035 -0.005223 -0.003990 -0.001464 df Au 23.158322 22.166295 13.460571 -0.002260 -0.004459 -0.000419 df Au 26.738531 20.025430 16.377212 -0.001276 0.004074 0.003007 df Au 22.216467 26.411211 10.681633 0.001763 -0.002333 0.000309 df Au 27.033535 19.818050 10.830420 0.001991 0.000663 -0.000153 df Au 13.530494 20.973741 12.975583 0.002679 0.006470 -0.001491 df S 7.378877 15.442616 18.714640 -0.000172 0.001130 0.000635 df S 30.549502 18.403839 8.307687 -0.000139 -0.000277 -0.000405 df Au 23.792056 16.591726 13.518807 0.000422 -0.000448 0.000876 df Au 20.402856 21.035408 17.853798 0.001865 -0.001557 0.000206 df S 21.985087 23.209163 21.559476 -0.001103 -0.001722 -0.000700 df Au 21.579859 20.453708 8.714394 -0.000722 0.002889 -0.000061 df S 23.210383 22.222375 4.788838 0.000080 -0.000064 -0.000620 df Au 23.900130 11.985042 16.163066 0.000560 0.000801 -0.000060 df S 21.674447 30.562610 8.832628 -0.001999 0.000343 0.000082 df S 21.077564 30.545049 18.065568 -0.001587 -0.000297 -0.001050 df Au 19.704592 13.088243 13.175869 -0.001687 0.002661 0.002551 df S 27.488741 10.006243 18.257726 0.000524 -0.000628 0.000061 df Au 24.195696 11.928608 10.832526 -0.000485 -0.000753 -0.001153 df S 27.905894 9.963645 9.050899 0.000298 0.000108 0.000071 df S 30.439766 18.370135 18.377051 -0.000932 -0.001017 -0.001365 df Au 15.758006 10.895883 15.546449 0.005321 0.003773 -0.002861 df S 12.676814 8.368834 17.771253 0.000588 -0.000655 0.001874 df S 13.082802 8.869488 7.234759 0.000536 -0.000172 0.000608 df S 13.144851 28.848055 7.207799 0.001081 -0.000827 -0.001779 df Au 18.902344 15.937435 17.697524 -0.001958 0.000932 0.000175 df S 19.039023 13.194049 21.350270 0.000355 0.001051 -0.000055 df Au 18.817152 15.888669 8.681568 0.002902 -0.000325 -0.001203 df S 19.965820 13.818903 4.778119 -0.000223 0.000669 -0.000117 df Au 13.106292 25.436101 15.410147 -0.002154 -0.003693 0.000051 df Au 10.219548 17.849825 10.753776 0.002809 0.004216 0.003690 df S 7.107855 15.243066 8.715578 0.000730 0.000136 0.000209 df S 12.343418 29.645122 16.902639 0.001852 0.000384 -0.001111 df Au 10.070761 11.928601 18.221925 -0.000839 0.000314 0.000017 df Au 10.138026 12.134605 7.854827 -0.000003 -0.000423 -0.001126 df Au 16.696596 30.016448 17.652130 -0.000196 0.001174 0.000708 df Au 17.432224 29.676788 7.961192 -0.000134 0.000462 -0.000651 df Au 28.945116 14.212252 18.303627 0.000578 -0.000395 -0.000712 df Au 29.161401 14.210327 8.648560 -0.000191 0.000363 0.000442 df Au 20.514214 9.987950 6.968159 -0.001257 -0.000170 -0.000707 df S 21.311536 5.904230 8.548760 0.000075 0.000214 0.000495 df Au 20.739864 6.042006 12.931732 0.001364 0.000218 -0.000015 df Au 19.983453 9.447674 19.112315 0.000144 0.000036 0.000021 df S 20.307828 5.382464 17.291069 -0.000318 -0.000387 0.000064 df Au 26.153553 24.415390 7.320524 -0.000207 -0.000715 0.000302 df S 29.829111 25.999006 9.280075 -0.000400 -0.001815 -0.000454 df Au 29.364500 25.926781 13.682506 0.000955 0.003111 0.000069 df Au 25.773077 24.566041 19.662616 0.000227 0.003146 0.001693 df S 29.766666 25.710731 18.094926 -0.000353 -0.003629 -0.000835 df Au 10.336669 21.972120 6.777016 0.000471 0.002333 0.000204 df S 6.382283 23.218515 8.383517 -0.000125 -0.002139 0.000337 df Au 6.775235 23.321091 12.790813 -0.000254 -0.000764 0.000789 df Au 10.001860 22.472801 19.150349 -0.000108 -0.000420 -0.000304 df S 6.352047 24.013371 17.131531 0.000262 0.000003 -0.000695 df Au 18.766898 18.760591 13.156969 0.003590 -0.004822 -0.001873 df C 6.179923 16.530021 5.629635 0.000248 0.000401 -0.000286 df C 14.283947 9.410171 4.022507 -0.000494 -0.000030 0.000164 df C 7.942543 16.397209 22.003566 0.000282 -0.000551 -0.000647 df C 13.719114 7.656666 21.006031 0.000138 -0.000207 0.000406 df C 3.845534 21.832527 18.130458 0.000383 -0.000340 0.000017 df C 6.125691 26.580797 7.520110 0.000045 0.001216 -0.000207 df C 13.592651 17.352170 3.817173 0.000151 0.000305 -0.000168 df C 15.095061 23.786822 22.734684 0.000617 -0.000487 0.000884 df C 10.767468 29.534609 19.993228 0.000054 -0.000437 -0.000100 df C 21.657647 30.258088 21.475926 -0.000284 -0.000376 -0.000225 df C 23.173105 30.795009 5.708331 0.000781 0.000770 0.000089 df C 13.046487 27.651415 3.955804 -0.000178 0.000113 0.000729 df C 20.674279 24.353297 3.779236 0.000690 -0.000689 -0.000622 df C 29.997538 29.372174 8.506462 -0.000407 0.000308 0.000060 df C 30.210711 29.006277 19.094649 0.000131 -0.000434 0.000060 df C 22.966476 20.722783 23.753035 0.000140 0.000838 -0.000749 df C 30.419241 19.285337 21.726520 0.000057 -0.000113 0.000070 df C 26.885345 9.349051 21.618605 0.000119 0.000389 0.000369 df C 27.320391 8.879310 5.802484 -0.000200 0.000184 -0.000384 df C 29.912425 19.206709 4.991553 0.000388 0.000080 0.000209 df C 23.164683 15.015026 4.156532 0.000117 -0.000929 0.000207 df C 18.703626 3.946290 7.362714 0.000215 -0.000433 -0.000566 df C 23.423596 4.169500 18.212584 -0.000035 -0.000353 -0.000082 df C 21.943956 13.988958 23.055987 -0.000264 -0.000153 0.000630 df H 5.211906 15.024731 4.581583 -0.000071 -0.000000 -0.000050 df H 7.813680 17.210052 4.558739 -0.000206 -0.000275 0.000171 df H 4.879243 18.104882 5.979896 -0.000103 -0.000067 -0.000143 df H 12.802310 8.829721 2.692656 0.000140 -0.000045 0.000084 df H 15.967560 8.226177 3.761475 -0.000021 -0.000087 -0.000129 df H 14.791580 11.392192 3.709199 0.000248 0.000235 -0.000089 df H 9.962165 16.507468 22.436550 -0.000046 0.000143 0.000069 df H 7.023940 14.999510 23.230440 -0.000095 0.000139 0.000077 df H 7.076128 18.261097 22.285402 -0.000047 -0.000113 0.000149 df H 15.159446 6.171834 20.874135 -0.000221 0.000012 -0.000009 df H 12.071383 6.949814 22.047541 0.000085 -0.000129 -0.000193 df H 14.506293 9.321791 21.947210 0.000119 0.000022 -0.000097 df H 3.539304 22.121884 20.160087 -0.000007 0.000310 -0.000305 df H 4.359641 19.863846 17.747355 -0.000145 0.000351 0.000040 df H 2.125899 22.335577 17.088592 0.000136 -0.000048 0.000112 df H 4.459598 27.354533 8.480569 -0.000006 0.000010 0.000320 df H 5.859138 26.672709 5.465505 -0.000182 -0.000177 0.000051 df H 7.821797 27.629758 8.076363 0.000158 -0.000042 -0.000188 df H 13.119621 16.255437 5.511908 0.000391 -0.000136 0.000228 df H 15.395684 16.683940 3.040066 -0.000101 -0.000338 -0.000029 df H 12.092120 17.161296 2.398030 -0.000083 -0.000360 0.000071 df H 15.457510 25.083821 21.159375 -0.000216 0.000340 -0.000161 df H 16.907000 23.144349 23.507385 -0.000009 0.000073 -0.000184 df H 13.983281 24.727500 24.211451 -0.000154 -0.000036 -0.000101 df H 11.642227 28.149308 21.254859 -0.000120 0.000048 -0.000097 df H 8.791430 29.008979 19.649355 -0.000047 0.000170 -0.000006 df H 10.856508 31.429446 20.832581 -0.000265 0.000013 -0.000024 df H 20.822513 31.919645 22.396092 -0.000055 0.000181 0.000027 df H 23.711346 30.248005 21.769086 -0.000081 0.000256 0.000082 df H 20.843011 28.519257 22.247572 0.000101 0.000040 -0.000059 df H 22.544591 32.569079 4.837941 -0.000336 -0.000341 0.000042 df H 22.660907 29.198772 4.497969 -0.000613 -0.000085 -0.000242 df H 25.224858 30.827805 5.989573 0.000037 -0.000156 0.000144 df H 11.175113 26.810036 3.645122 -0.000136 0.000052 -0.000145 df H 14.500397 26.218803 3.618959 -0.000077 -0.000104 0.000100 df H 13.318868 29.262406 2.677455 -0.000175 0.000172 -0.000126 df H 21.449289 25.682918 2.390010 -0.000051 0.000410 0.000467 df H 19.859907 25.376630 5.387467 0.000136 -0.000201 0.000049 df H 19.207951 23.182004 2.897616 0.000064 0.000376 0.000081 df H 30.192272 29.532780 6.448367 0.000782 -0.000479 0.000136 df H 31.696592 30.133406 9.420134 0.000278 -0.000250 0.000043 df H 28.321557 30.382403 9.174822 0.000425 -0.000432 -0.000035 df H 28.616355 30.185517 18.504899 0.000267 -0.000396 0.000258 df H 31.967244 29.692798 18.231720 0.000163 -0.000100 -0.000312 df H 30.391144 29.018235 21.161028 0.000178 -0.000222 0.000153 df H 21.242429 19.970580 24.630183 -0.000258 0.000089 0.000193 df H 24.184875 21.556164 25.209323 0.000041 -0.000054 0.000153 df H 23.961457 19.212199 22.753438 -0.000442 -0.000085 0.000057 df H 30.929625 21.293667 21.803297 0.000053 0.000055 0.000004 df H 31.849133 18.150501 22.710211 -0.000115 0.000070 -0.000075 df H 28.563265 19.000049 22.595202 -0.000105 0.000239 0.000036 df H 25.406169 7.904493 21.762626 0.000134 -0.000363 0.000139 df H 26.296154 11.047784 22.634000 0.000089 0.000216 0.000022 df H 28.654131 8.634909 22.433890 -0.000121 0.000008 -0.000128 df H 26.505237 6.978042 5.937795 0.000051 -0.000007 0.000013 df H 29.140691 8.811080 4.810793 0.000045 0.000027 -0.000022 df H 26.000556 10.119682 4.804317 -0.000135 -0.000051 0.000065 df H 30.288461 21.232181 4.758776 -0.000162 0.000037 -0.000076 df H 27.953595 18.801107 4.460831 -0.000163 0.000134 -0.000002 df H 31.211960 18.102593 3.811155 -0.000177 -0.000053 -0.000044 df H 24.300625 15.075481 5.889207 -0.000081 0.000506 0.000045 df H 22.960212 16.935568 3.400763 0.000050 0.000229 0.000111 df H 24.060980 13.787058 2.745719 0.000244 0.000009 0.000171 df H 16.871436 4.680621 7.987662 0.000201 -0.000049 0.000063 df H 18.992260 2.021992 8.078903 0.000407 -0.000079 -0.000020 df H 18.811338 3.950186 5.292250 0.000088 0.000292 0.000081 df H 24.940026 5.414694 17.547153 0.000293 0.000261 -0.000270 df H 23.634515 2.283907 17.377335 -0.000051 0.000204 0.000399 df H 23.463256 4.019459 20.280568 0.000052 0.000254 0.000026 df H 23.530924 14.250791 21.749370 0.000330 -0.000193 -0.000167 df H 22.343229 12.460771 24.398503 -0.000134 0.000064 0.000025 df H 21.589967 15.746365 24.088195 0.000340 0.000257 -0.000254 df binding energy -20.8042553Ha -566.11283eV -13055.128kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.2574190Ha Electrostatic = 4.2098577Ha Exchange-correlation = 7.3320679Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3946842Ha ===================== Total DFT-D energy = -18978.9866653Ha Total Energy Binding E Time Iter Ef -18978.986665Ha -20.8042553Ha 33.4m 15 Df binding energy extrapolated to T=0K -20.8042553 Ha -566.11283 eV Evaluating last optimization step: Predicted energy change = -0.000799 Ha Actual energy change = -0.001209 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.090538 10.464470 9.389901 2 S 7.056384 11.103125 11.482177 3 Au 8.649204 10.912077 4.483575 4 S 7.401065 10.965834 2.412325 5 Au 9.495033 12.844227 7.008274 6 Au 11.651116 14.078515 8.467416 7 Au 7.254206 13.401396 5.330105 8 Au 7.639395 8.161873 6.937772 9 Au 5.500083 9.283199 8.476630 10 Au 8.336726 5.875863 5.380163 11 Au 12.254856 11.729898 7.123028 12 Au 14.149421 10.597001 8.666448 13 Au 11.756448 13.976211 5.652477 14 Au 14.305531 10.487260 5.731211 15 Au 7.160029 11.098826 6.866383 16 S 3.904733 8.171880 9.903361 17 S 16.166100 9.738892 4.396239 18 Au 12.590214 8.779963 7.153845 19 Au 10.796726 11.131459 9.447823 20 S 11.634007 12.281760 11.408783 21 Au 11.419569 10.823636 4.611459 22 S 12.282406 11.759574 2.534144 23 Au 12.647404 6.342211 8.553126 24 S 11.469623 16.173037 4.674026 25 S 11.153767 16.163744 9.559887 26 Au 10.427221 6.926000 6.972369 27 S 14.546416 5.295076 9.661573 28 Au 12.803811 6.312347 5.732326 29 S 14.767163 5.272534 4.789529 30 S 16.108031 9.721057 9.724717 31 Au 8.338778 5.765853 8.226827 32 S 6.708281 4.428596 9.404142 33 S 6.923121 4.693531 3.828470 34 S 6.955955 15.265733 3.814203 35 Au 10.002690 8.433728 9.365126 36 S 10.075017 6.981990 11.298076 37 Au 9.957608 8.407921 4.594088 38 S 10.565457 7.312648 2.528472 39 Au 6.935551 13.460205 8.154698 40 Au 5.407952 9.445721 5.690653 41 S 3.761315 8.066283 4.612085 42 S 6.531855 15.687523 8.944491 43 Au 5.329217 6.312344 9.642627 44 Au 5.364812 6.421356 4.156595 45 Au 8.835458 15.884020 9.341105 46 Au 9.224736 15.704280 4.212881 47 Au 15.317096 7.520800 9.685862 48 Au 15.431549 7.519781 4.576621 49 Au 10.855654 5.285395 3.687391 50 S 11.277579 3.124384 4.523809 51 Au 10.975063 3.197292 6.843178 52 Au 10.574788 4.999494 10.113801 53 S 10.746440 2.848277 9.150040 54 Au 13.839864 12.920068 3.873854 55 S 15.784886 13.758081 4.910804 56 Au 15.539024 13.719861 7.240470 57 Au 13.638525 12.999789 10.405008 58 S 15.751841 13.605533 9.575423 59 Au 5.469930 11.627145 3.586243 60 S 3.377359 12.286709 4.436366 61 Au 3.585300 12.340990 6.768607 62 Au 5.292757 11.892094 10.133928 63 S 3.361358 12.707329 9.065616 64 Au 9.931015 9.927677 6.962368 65 C 3.270274 8.747310 2.979075 66 C 7.558739 4.979648 2.128619 67 C 4.203013 8.677029 11.643785 68 C 7.259843 4.051733 11.115913 69 C 2.034969 11.553276 9.594225 70 C 3.241576 14.065952 3.979471 71 C 7.192921 9.182373 2.019961 72 C 7.987962 12.587444 12.030677 73 C 5.697899 15.629042 10.579960 74 C 11.460733 16.011891 11.364570 75 C 12.262679 16.296017 3.020719 76 C 6.903904 14.632499 2.093321 77 C 10.940357 12.887210 1.999885 78 C 15.874013 15.543085 4.501426 79 C 15.986820 15.349461 10.104453 80 C 12.153335 10.966025 12.569565 81 C 16.097169 10.205361 11.497180 82 C 14.227112 4.947305 11.440073 83 C 14.457328 4.698728 3.070542 84 C 15.828974 10.163753 2.641416 85 C 12.258222 7.945610 2.199542 86 C 9.897533 2.088287 3.896181 87 C 12.395233 2.206404 9.637685 88 C 11.612241 7.402638 12.200703 89 H 2.758022 7.950745 2.424469 90 H 4.134821 9.107167 2.412381 91 H 2.581984 9.580691 3.164425 92 H 6.774690 4.672487 1.424892 93 H 8.449669 4.353105 1.990487 94 H 7.827367 6.028488 1.962824 95 H 5.271751 8.735376 11.872911 96 H 3.716909 7.937399 12.293019 97 H 3.744526 9.663357 11.792927 98 H 8.022033 3.265994 11.046117 99 H 6.387901 3.677683 11.667056 100 H 7.676400 4.932880 11.613963 101 H 1.872919 11.706397 10.668259 102 H 2.307023 10.511494 9.391496 103 H 1.124977 11.819478 9.042893 104 H 2.359917 14.475395 4.487724 105 H 3.100523 14.114590 2.892221 106 H 4.139117 14.621039 4.273827 107 H 6.942604 8.602007 2.916776 108 H 8.147045 8.828761 1.608734 109 H 6.398874 9.081367 1.268983 110 H 8.179762 13.273786 11.197059 111 H 8.946799 12.247462 12.439572 112 H 7.399634 13.085229 12.812148 113 H 6.160801 14.895972 11.247587 114 H 4.652224 15.350890 10.397991 115 H 5.745017 16.631747 11.024127 116 H 11.018799 16.891149 11.851501 117 H 12.547504 16.006555 11.519704 118 H 11.029647 15.091741 11.772908 119 H 11.930084 17.234814 2.560128 120 H 11.991635 15.451325 2.380223 121 H 13.348420 16.313372 3.169546 122 H 5.913615 14.187260 1.928915 123 H 7.673280 13.874393 1.915071 124 H 7.048041 15.484999 1.416848 125 H 11.350475 13.590815 1.264739 126 H 10.509410 13.428734 2.850925 127 H 10.164410 12.267388 1.533352 128 H 15.977062 15.628074 3.412329 129 H 16.773114 15.945912 4.984920 130 H 14.987123 16.077675 4.855107 131 H 15.143123 15.973487 9.792371 132 H 16.916337 15.712752 9.647811 133 H 16.082301 15.355789 11.197934 134 H 11.241009 10.567976 13.033731 135 H 12.798085 11.407031 13.340199 136 H 12.679857 10.166658 12.040601 137 H 16.367252 11.268123 11.537808 138 H 16.853835 9.604831 12.017726 139 H 15.115029 10.054393 11.956866 140 H 13.444366 4.182878 11.516286 141 H 13.915325 5.846235 11.977397 142 H 15.163113 4.569397 11.871503 143 H 14.025968 3.692621 3.142146 144 H 15.420589 4.662623 2.545762 145 H 13.758901 5.355105 2.542335 146 H 16.027963 11.235586 2.518236 147 H 14.792405 9.949117 2.360570 148 H 16.516658 9.579480 2.016776 149 H 12.859337 7.977601 3.116434 150 H 12.150021 8.961917 1.799606 151 H 12.732522 7.295797 1.452972 152 H 8.927979 2.476878 4.226889 153 H 10.050271 1.069992 4.275172 154 H 9.954531 2.090349 2.800538 155 H 13.197693 2.865333 9.285553 156 H 12.506847 1.208591 9.195690 157 H 12.416221 2.127006 10.732015 158 H 12.452029 7.541194 11.509271 159 H 11.823527 6.593956 12.911132 160 H 11.424918 8.332617 12.746924 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000603 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.405770 Norm of Displacement of Cartesian Coordinates: 0.527805 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 72 -18978.9866653 -0.0012092 0.001513 0.104302 Step 72 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.120921E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.151310E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.104302E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.590225Ha -20.4078153Ha 1.48E-02 33.5m 1 Ef -18978.585588Ha -20.4031783Ha 1.16E-02 33.5m 2 Ef -18978.593581Ha -20.4111707Ha 2.51E-03 33.5m 3 Ef -18978.592916Ha -20.4105057Ha 1.21E-03 33.6m 4 Ef -18978.592802Ha -20.4103923Ha 8.02E-04 33.6m 5 Ef -18978.592762Ha -20.4103521Ha 4.98E-04 33.6m 6 Ef -18978.592765Ha -20.4103546Ha 9.03E-05 33.6m 7 Ef -18978.592781Ha -20.4103712Ha 4.35E-05 33.6m 8 Ef -18978.592788Ha -20.4103783Ha 2.18E-05 33.7m 9 Ef -18978.592790Ha -20.4103801Ha 1.21E-05 33.7m 10 Ef -18978.592791Ha -20.4103810Ha 6.41E-06 33.7m 11 Ef -18978.592791Ha -20.4103811Ha 2.71E-06 33.7m 12 Ef -18978.592791Ha -20.4103810Ha 1.47E-06 33.7m 13 Ef -18978.592791Ha -20.4103810Ha 8.44E-07 33.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16949Ha -4.612eV Energy of Lowest Unoccupied Molecular Orbital: -0.12062Ha -3.282eV 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 15.290494 19.764575 17.750102 -0.001702 0.003083 -0.002357 df S 13.350242 20.989227 21.708356 -0.000278 -0.001057 0.000701 df Au 16.372716 20.633655 8.474480 -0.002583 -0.000345 -0.001775 df S 14.016446 20.741577 4.570375 0.000492 0.002147 -0.000042 df Au 17.949728 24.255961 13.250728 -0.002148 0.002485 0.000700 df Au 22.018025 26.606776 15.993407 0.003042 0.001165 0.001103 df Au 13.700843 25.331705 10.087001 0.000020 -0.000524 0.003229 df Au 14.445579 15.426380 13.114608 -0.000747 -0.004038 0.000714 df Au 10.397122 17.545840 16.023757 -0.005252 -0.004362 0.001685 df Au 15.751323 11.100454 10.186887 -0.005105 -0.003792 -0.001200 df Au 23.170086 22.164530 13.464715 -0.002214 -0.004910 0.000522 df Au 26.755050 20.026844 16.371777 -0.001621 0.003766 0.002602 df Au 22.218671 26.410693 10.677301 0.001653 -0.001870 0.000162 df Au 27.054914 19.812075 10.833004 0.002237 0.000641 -0.000316 df Au 13.533548 20.956777 12.973023 0.002249 0.005090 -0.001898 df S 7.369386 15.427872 18.694769 -0.000809 0.001170 0.000402 df S 30.577349 18.383666 8.329103 -0.000156 -0.000397 -0.000300 df Au 23.793879 16.599742 13.519549 0.000408 -0.000136 0.001008 df Au 20.413892 21.033868 17.847203 0.002592 -0.001486 0.000034 df S 21.994398 23.199851 21.558515 -0.000954 -0.001289 -0.000493 df Au 21.603016 20.414234 8.724959 -0.000922 0.003064 -0.000528 df S 23.220559 22.176298 4.798383 -0.000120 -0.000913 -0.000457 df Au 23.891781 11.983530 16.157954 0.000188 0.000750 -0.000600 df S 21.685001 30.557156 8.820398 -0.001873 0.000265 -0.000010 df S 21.063184 30.540293 18.064657 -0.001690 -0.000323 -0.001073 df Au 19.713676 13.074395 13.182368 -0.001051 0.002330 0.002558 df S 27.479361 10.037439 18.264354 -0.000081 -0.000705 0.000238 df Au 24.199232 11.937941 10.829244 -0.000609 -0.000548 -0.000986 df S 27.900673 9.951230 9.055200 0.000165 0.000049 -0.000003 df S 30.474174 18.399334 18.360708 -0.000604 -0.000345 -0.001086 df Au 15.763416 10.890120 15.560500 0.005452 0.003382 -0.002674 df S 12.683654 8.360220 17.784295 0.000750 -0.000323 0.002264 df S 13.068339 8.874650 7.260393 0.000710 -0.000202 0.000628 df S 13.138182 28.883508 7.247510 0.000965 -0.000250 -0.001927 df Au 18.902428 15.934791 17.696830 -0.002168 0.001157 -0.000066 df S 19.034565 13.181207 21.345719 0.000767 0.001006 0.000210 df Au 18.799979 15.874113 8.701674 0.002915 -0.000323 -0.000714 df S 19.943980 13.799326 4.796900 -0.000625 0.000713 -0.000134 df Au 13.100705 25.445314 15.388885 -0.001995 -0.002843 -0.000707 df Au 10.224282 17.844329 10.746312 0.002870 0.004136 0.003416 df S 7.099835 15.266907 8.702185 0.001022 0.000244 0.000385 df S 12.331241 29.652856 16.886773 0.002056 0.000372 -0.001163 df Au 10.057378 11.903575 18.225705 -0.000910 -0.000360 0.000000 df Au 10.124222 12.144160 7.869122 -0.000040 -0.000445 -0.000914 df Au 16.683574 30.020207 17.635043 -0.000286 0.001204 0.000731 df Au 17.431217 29.692516 7.976721 -0.000523 0.000456 -0.000730 df Au 28.957405 14.241800 18.298767 0.000635 -0.000413 -0.000994 df Au 29.181581 14.192763 8.664781 0.000045 0.000459 0.000597 df Au 20.499083 9.968945 6.992514 -0.001351 -0.000552 -0.000269 df S 21.291321 5.880118 8.557321 0.000260 0.000427 0.000573 df Au 20.709992 6.011590 12.938367 0.001229 0.000167 -0.000020 df Au 19.980910 9.435352 19.105432 0.000210 -0.000055 -0.000273 df S 20.289140 5.363987 17.299538 -0.000449 -0.000230 0.000127 df Au 26.159952 24.392223 7.319539 -0.000064 -0.000689 0.000030 df S 29.820168 26.008139 9.289385 -0.000088 -0.001446 -0.000306 df Au 29.338424 25.933337 13.693232 0.000604 0.002620 0.000163 df Au 25.773734 24.580737 19.670859 0.000043 0.002638 0.001913 df S 29.756106 25.763457 18.107836 -0.000390 -0.003212 -0.000728 df Au 10.357266 21.988217 6.778863 0.000433 0.001881 0.000032 df S 6.406412 23.243616 8.393572 -0.000158 -0.002158 0.000072 df Au 6.802892 23.345419 12.805388 -0.000552 -0.000957 0.001004 df Au 9.999880 22.481308 19.188204 -0.000770 -0.000297 0.000427 df S 6.361237 24.016456 17.151382 0.000782 0.000280 -0.000353 df Au 18.770372 18.755195 13.160582 0.003299 -0.004945 -0.002140 df C 6.190990 16.563256 5.611475 -0.000044 0.000857 -0.000656 df C 14.261145 9.416801 4.045266 -0.000072 0.000315 0.000444 df C 7.932638 16.390243 21.983289 0.000476 -0.000742 -0.000506 df C 13.726890 7.635691 21.014479 0.000234 -0.000463 0.000202 df C 3.860317 21.802094 18.088522 0.001183 -0.000202 -0.000136 df C 6.128349 26.607968 7.533180 -0.000187 0.002209 -0.000276 df C 13.615319 17.366922 3.823852 0.000160 -0.000659 0.000007 df C 15.114778 23.792998 22.733137 0.000749 -0.000981 0.000980 df C 10.766340 29.539676 19.983617 0.000071 -0.000291 -0.000158 df C 21.626676 30.237631 21.477043 -0.000380 -0.000598 -0.000142 df C 23.178503 30.786313 5.694067 0.001112 0.000963 0.000155 df C 13.034509 27.698025 3.993059 0.000051 0.000048 0.001327 df C 20.684511 24.310712 3.786436 -0.000165 -0.000656 -0.000018 df C 29.953519 29.384155 8.520340 -0.000316 0.000340 -0.000283 df C 30.180725 29.069565 19.084146 0.000367 0.000053 0.000107 df C 22.996273 20.687449 23.707755 -0.000031 0.001336 -0.001398 df C 30.479479 19.327843 21.705444 0.000090 -0.000467 0.000031 df C 26.874475 9.378752 21.624012 -0.000319 0.000044 0.000234 df C 27.316906 8.871096 5.804715 -0.000191 0.000119 -0.000584 df C 29.947277 19.187679 5.010814 0.000548 -0.000059 -0.000035 df C 23.142577 14.993280 4.150499 0.001003 -0.000829 0.000223 df C 18.680454 3.933231 7.352023 -0.000124 -0.000745 -0.000898 df C 23.406370 4.147850 18.215403 0.000186 -0.000353 -0.000126 df C 21.931062 13.967522 23.062580 -0.001245 -0.000183 0.000769 df H 5.222728 15.062111 4.557734 -0.000016 -0.000055 -0.000046 df H 7.833547 17.236256 4.550088 -0.000199 -0.000372 0.000186 df H 4.895549 18.142194 5.961053 -0.000088 -0.000097 -0.000056 df H 12.771073 8.843592 2.720816 0.000074 -0.000104 0.000002 df H 15.936911 8.224787 3.772126 -0.000145 -0.000243 -0.000249 df H 14.770988 11.397875 3.732123 0.000019 0.000176 -0.000115 df H 9.952711 16.512356 22.410576 -0.000012 0.000208 0.000001 df H 7.023139 14.991653 23.215897 -0.000093 0.000133 0.000112 df H 7.058097 18.251598 22.261816 -0.000127 0.000112 0.000154 df H 15.166938 6.151960 20.874847 -0.000338 0.000046 -0.000015 df H 12.080683 6.923182 22.054341 0.000154 -0.000141 -0.000176 df H 14.513126 9.297625 21.962335 0.000099 0.000074 -0.000100 df H 3.510535 22.058183 20.115880 -0.000355 0.000254 -0.000253 df H 4.393745 19.842326 17.685867 -0.000301 0.000229 -0.000101 df H 2.151527 22.299633 17.025181 -0.000033 -0.000219 0.000075 df H 4.447848 27.356502 8.487073 0.000035 -0.000351 0.000247 df H 5.871644 26.699764 5.477579 -0.000190 -0.000285 0.000098 df H 7.812043 27.669435 8.102874 0.000160 -0.000107 -0.000164 df H 13.132740 16.270638 5.515702 0.000335 -0.000173 0.000154 df H 15.419104 16.696554 3.050592 -0.000084 -0.000263 -0.000083 df H 12.118670 17.186085 2.398697 -0.000196 -0.000324 -0.000057 df H 15.472279 25.088430 21.155093 -0.000356 0.000472 -0.000148 df H 16.927371 23.150841 23.503451 -0.000140 0.000035 -0.000226 df H 14.005790 24.739012 24.208560 -0.000205 0.000052 -0.000258 df H 11.637662 28.141752 21.233778 -0.000180 -0.000002 -0.000144 df H 8.785729 29.026657 19.647476 -0.000027 0.000127 0.000075 df H 10.871912 31.429246 20.833426 -0.000264 0.000018 0.000089 df H 20.792907 31.898497 22.399917 -0.000034 0.000233 0.000045 df H 23.679181 30.220503 21.778690 -0.000030 0.000293 0.000075 df H 20.802963 28.498571 22.237218 0.000118 0.000127 -0.000117 df H 22.519536 32.540175 4.805110 -0.000374 -0.000371 -0.000056 df H 22.697898 29.168593 4.499317 -0.000529 -0.000172 -0.000256 df H 25.228525 30.858923 5.976007 -0.000134 -0.000143 0.000203 df H 11.157778 26.869948 3.676678 -0.000238 0.000123 -0.000227 df H 14.480132 26.258094 3.652256 -0.000061 -0.000020 0.000088 df H 13.317419 29.308921 2.716263 -0.000147 0.000170 -0.000303 df H 21.484681 25.695945 2.467809 0.000170 0.000594 0.000611 df H 19.809461 25.272328 5.400040 0.000103 -0.000205 -0.000290 df H 19.264556 23.149101 2.821000 0.000421 0.000306 -0.000196 df H 30.136060 29.551282 6.462038 0.000761 -0.000474 0.000227 df H 31.648557 30.160684 9.428295 0.000194 -0.000236 0.000032 df H 28.270915 30.374959 9.201298 0.000436 -0.000451 0.000104 df H 28.575049 30.235390 18.497745 0.000170 -0.000377 0.000333 df H 31.929399 29.758840 18.208292 0.000180 -0.000274 -0.000210 df H 30.375146 29.094690 21.149076 0.000243 -0.000221 0.000108 df H 21.282210 19.900318 24.574520 -0.000241 -0.000255 0.000158 df H 24.210064 21.505788 25.176927 0.000119 0.000007 0.000134 df H 24.003198 19.200007 22.684629 -0.000461 -0.000110 0.000228 df H 30.987311 21.337701 21.767128 0.000010 0.000147 -0.000013 df H 31.920294 18.200797 22.681988 -0.000017 0.000134 -0.000093 df H 28.630928 19.047687 22.590977 -0.000101 0.000418 0.000015 df H 25.375300 7.955155 21.769622 0.000189 -0.000306 0.000141 df H 26.314736 11.085287 22.641683 0.000351 0.000194 -0.000158 df H 28.636018 8.641935 22.436659 0.000023 0.000169 0.000113 df H 26.485597 6.976675 5.939045 0.000087 -0.000027 0.000092 df H 29.140044 8.787866 4.819615 0.000030 0.000033 0.000029 df H 26.011862 10.123152 4.802390 -0.000128 -0.000070 0.000120 df H 30.327494 21.212724 4.780593 -0.000271 0.000089 -0.000008 df H 27.986706 18.789876 4.479823 -0.000224 0.000267 0.000051 df H 31.244523 18.079827 3.831798 -0.000193 -0.000067 0.000016 df H 24.290416 15.051773 5.875074 -0.000206 0.000519 0.000070 df H 22.931579 16.913737 3.396578 -0.000065 0.000196 0.000032 df H 24.021427 13.765395 2.729062 0.000034 0.000142 -0.000013 df H 16.849322 4.686064 7.957097 0.000274 0.000045 0.000057 df H 18.946820 2.011427 8.082420 0.000377 0.000019 0.000029 df H 18.811656 3.926065 5.282889 0.000186 0.000260 0.000099 df H 24.920064 5.404740 17.567860 0.000140 0.000195 -0.000175 df H 23.624133 2.272459 17.358790 -0.000096 0.000139 0.000340 df H 23.438611 3.974210 20.281842 -0.000056 0.000218 0.000009 df H 23.521036 14.242406 21.761612 0.000518 -0.000139 -0.000198 df H 22.333927 12.427508 24.390660 0.000008 -0.000101 -0.000115 df H 21.578255 15.717103 24.108511 0.000580 0.000317 -0.000387 df binding energy -20.8051838Ha -566.13810eV -13055.711kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.2854046Ha Electrostatic = 4.2387654Ha Exchange-correlation = 7.3303358Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3948027Ha ===================== Total DFT-D energy = -18978.9875938Ha Total Energy Binding E Time Iter Ef -18978.987594Ha -20.8051838Ha 33.9m 15 Df binding energy extrapolated to T=0K -20.8051838 Ha -566.13810 eV Evaluating last optimization step: Predicted energy change = -0.000603 Ha Actual energy change = -0.000928 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.091381 10.458963 9.392950 2 S 7.064644 11.107020 11.487567 3 Au 8.664068 10.918860 4.484502 4 S 7.417184 10.975970 2.418538 5 Au 9.498587 12.835702 7.011983 6 Au 11.651437 14.079700 8.463347 7 Au 7.250174 13.404961 5.337811 8 Au 7.644271 8.163289 6.939952 9 Au 5.501920 9.284859 8.479407 10 Au 8.335241 5.874107 5.390668 11 Au 12.261082 11.728964 7.125220 12 Au 14.158163 10.597749 8.663571 13 Au 11.757614 13.975937 5.650184 14 Au 14.316844 10.484098 5.732579 15 Au 7.161645 11.089849 6.865028 16 S 3.899711 8.164078 9.892846 17 S 16.180836 9.728217 4.407571 18 Au 12.591179 8.784205 7.154237 19 Au 10.802567 11.130644 9.444333 20 S 11.638934 12.276832 11.408275 21 Au 11.431824 10.802747 4.617050 22 S 12.287791 11.735192 2.539195 23 Au 12.642986 6.341411 8.550421 24 S 11.475208 16.170150 4.667554 25 S 11.146157 16.161227 9.559405 26 Au 10.432028 6.918672 6.975809 27 S 14.541452 5.311584 9.665080 28 Au 12.805682 6.317286 5.730589 29 S 14.764400 5.265964 4.791805 30 S 16.126239 9.736508 9.716068 31 Au 8.341641 5.762803 8.234262 32 S 6.711900 4.424038 9.411043 33 S 6.915467 4.696262 3.842034 34 S 6.952426 15.284494 3.835217 35 Au 10.002734 8.432328 9.364759 36 S 10.072658 6.975194 11.295668 37 Au 9.948520 8.400219 4.604727 38 S 10.553900 7.302289 2.538410 39 Au 6.932595 13.465080 8.143447 40 Au 5.410457 9.442812 5.686704 41 S 3.757071 8.078899 4.604998 42 S 6.525412 15.691616 8.936096 43 Au 5.322135 6.299101 9.644628 44 Au 5.357508 6.426412 4.164160 45 Au 8.828567 15.886009 9.332063 46 Au 9.224203 15.712603 4.221099 47 Au 15.323599 7.536436 9.683291 48 Au 15.442228 7.510487 4.585205 49 Au 10.847647 5.275339 3.700279 50 S 11.266882 3.111625 4.528339 51 Au 10.959256 3.181196 6.846689 52 Au 10.573442 4.992973 10.110159 53 S 10.736550 2.838499 9.154521 54 Au 13.843251 12.907809 3.873333 55 S 15.780153 13.762915 4.915731 56 Au 15.525225 13.723331 7.246147 57 Au 13.638872 13.007566 10.409370 58 S 15.746253 13.633434 9.582254 59 Au 5.480829 11.635663 3.587220 60 S 3.390127 12.299992 4.441687 61 Au 3.599935 12.353864 6.776320 62 Au 5.291709 11.896596 10.153960 63 S 3.366222 12.708961 9.076120 64 Au 9.932853 9.924822 6.964280 65 C 3.276131 8.764898 2.969465 66 C 7.546673 4.983156 2.140663 67 C 4.197771 8.673343 11.633055 68 C 7.263957 4.040634 11.120383 69 C 2.042792 11.537171 9.572034 70 C 3.242983 14.080331 3.986387 71 C 7.204916 9.190179 2.023496 72 C 7.998396 12.590712 12.029858 73 C 5.697302 15.631723 10.574875 74 C 11.444344 16.001065 11.365162 75 C 12.265535 16.291415 3.013170 76 C 6.897565 14.657164 2.113036 77 C 10.945772 12.864675 2.003696 78 C 15.850720 15.549425 4.508770 79 C 15.970952 15.382951 10.098895 80 C 12.169104 10.947326 12.545604 81 C 16.129046 10.227854 11.486026 82 C 14.221360 4.963022 11.442934 83 C 14.455484 4.694382 3.071723 84 C 15.847417 10.153683 2.651609 85 C 12.246524 7.934102 2.196349 86 C 9.885270 2.081376 3.890523 87 C 12.386118 2.194948 9.639176 88 C 11.605418 7.391294 12.204192 89 H 2.763749 7.970526 2.411849 90 H 4.145335 9.121034 2.407803 91 H 2.590613 9.600436 3.154453 92 H 6.758161 4.679827 1.439794 93 H 8.433450 4.352370 1.996123 94 H 7.816470 6.031496 1.974955 95 H 5.266748 8.737962 11.859166 96 H 3.716485 7.933241 12.285324 97 H 3.734984 9.658330 11.780446 98 H 8.025998 3.255477 11.046494 99 H 6.392822 3.663590 11.670654 100 H 7.680015 4.920091 11.621967 101 H 1.857695 11.672688 10.644865 102 H 2.325070 10.500107 9.358958 103 H 1.138539 11.800457 9.009338 104 H 2.353700 14.476437 4.491165 105 H 3.107140 14.128906 2.898610 106 H 4.133955 14.642034 4.287856 107 H 6.949547 8.610051 2.918784 108 H 8.159439 8.835436 1.614304 109 H 6.412924 9.094485 1.269336 110 H 8.187578 13.276225 11.194793 111 H 8.957579 12.250897 12.437491 112 H 7.411545 13.091321 12.810619 113 H 6.158386 14.891974 11.236431 114 H 4.649208 15.360245 10.396997 115 H 5.753168 16.631641 11.024574 116 H 11.003132 16.879958 11.853525 117 H 12.530483 15.992001 11.524786 118 H 11.008454 15.080794 11.767429 119 H 11.916825 17.219519 2.542755 120 H 12.011210 15.435355 2.380936 121 H 13.350361 16.329839 3.162366 122 H 5.904442 14.218964 1.945614 123 H 7.662556 13.895185 1.932691 124 H 7.047274 15.509613 1.437384 125 H 11.369204 13.597708 1.305908 126 H 10.482716 13.373540 2.857578 127 H 10.194364 12.249977 1.492809 128 H 15.947316 15.637865 3.419563 129 H 16.747695 15.960347 4.989239 130 H 14.960324 16.073736 4.869117 131 H 15.121265 15.999879 9.788585 132 H 16.896310 15.747700 9.635413 133 H 16.073835 15.396247 11.191609 134 H 11.262060 10.530795 13.004276 135 H 12.811414 11.380373 13.323056 136 H 12.701946 10.160206 12.004189 137 H 16.397779 11.291425 11.518668 138 H 16.891492 9.631447 12.002791 139 H 15.150834 10.079602 11.954630 140 H 13.428031 4.209687 11.519988 141 H 13.925158 5.866081 11.981463 142 H 15.153528 4.573115 11.872968 143 H 14.015574 3.691898 3.142807 144 H 15.420247 4.650338 2.550430 145 H 13.764884 5.356941 2.541315 146 H 16.048619 11.225290 2.529781 147 H 14.809927 9.943174 2.370620 148 H 16.533889 9.567432 2.027700 149 H 12.853935 7.965055 3.108955 150 H 12.134869 8.950364 1.797392 151 H 12.711592 7.284333 1.444157 152 H 8.916277 2.479758 4.210714 153 H 10.026225 1.064401 4.277033 154 H 9.954699 2.077584 2.795585 155 H 13.187130 2.860065 9.296511 156 H 12.501353 1.202534 9.185876 157 H 12.403179 2.103062 10.732689 158 H 12.446796 7.536757 11.515749 159 H 11.818605 6.576354 12.906982 160 H 11.418721 8.317133 12.757675 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000587 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.378003 Norm of Displacement of Cartesian Coordinates: 0.503054 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 73 -18978.9875938 -0.0009285 0.001928 0.086131 Step 73 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.928480E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.192802E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.861310E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.591079Ha -20.4086691Ha 1.48E-02 33.9m 1 Ef -18978.586230Ha -20.4038204Ha 1.16E-02 33.9m 2 Ef -18978.594209Ha -20.4117987Ha 2.51E-03 34.0m 3 Ef -18978.593550Ha -20.4111396Ha 1.22E-03 34.0m 4 Ef -18978.593436Ha -20.4110259Ha 8.09E-04 34.0m 5 Ef -18978.593396Ha -20.4109857Ha 5.06E-04 34.0m 6 Ef -18978.593398Ha -20.4109880Ha 9.06E-05 34.0m 7 Ef -18978.593414Ha -20.4110040Ha 4.52E-05 34.1m 8 Ef -18978.593422Ha -20.4110121Ha 2.27E-05 34.1m 9 Ef -18978.593424Ha -20.4110139Ha 1.27E-05 34.1m 10 Ef -18978.593425Ha -20.4110148Ha 6.71E-06 34.1m 11 Ef -18978.593425Ha -20.4110146Ha 2.99E-06 34.1m 12 Ef -18978.593425Ha -20.4110145Ha 1.69E-06 34.2m 13 Ef -18978.593424Ha -20.4110144Ha 9.50E-07 34.2m 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: -0.12056Ha -3.281eV 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 15.295834 19.752496 17.757860 -0.001809 0.002791 -0.002271 df S 13.367210 20.993889 21.716647 0.000223 -0.000949 0.000930 df Au 16.399947 20.637539 8.483698 -0.002129 -0.000445 -0.002393 df S 14.042090 20.727846 4.590938 0.001367 0.002027 0.000577 df Au 17.957206 24.239069 13.261599 -0.001687 0.002225 0.001013 df Au 22.023109 26.606371 15.989089 0.003082 0.001203 0.000950 df Au 13.689806 25.336715 10.106435 -0.000531 -0.000119 0.003469 df Au 14.457125 15.427148 13.118618 -0.000578 -0.003577 0.000527 df Au 10.398709 17.553649 16.013004 -0.004921 -0.004090 0.001604 df Au 15.754797 11.095264 10.208778 -0.004931 -0.003529 -0.000762 df Au 23.183570 22.163258 13.469414 -0.002069 -0.005366 0.001182 df Au 26.776146 20.027449 16.365621 -0.001979 0.003567 0.002079 df Au 22.218355 26.410743 10.673641 0.001580 -0.001276 -0.000247 df Au 27.074608 19.807098 10.838234 0.002300 0.000569 -0.000256 df Au 13.538850 20.936818 12.974004 0.001959 0.003261 -0.002260 df S 7.354382 15.414342 18.650913 -0.001134 0.000825 0.000080 df S 30.603024 18.373703 8.347859 -0.000135 -0.000388 -0.000111 df Au 23.799810 16.607268 13.523334 0.000562 0.000268 0.001052 df Au 20.427502 21.030080 17.845242 0.003205 -0.001256 -0.000127 df S 22.011441 23.192233 21.558634 -0.000845 -0.000576 -0.000535 df Au 21.626088 20.373223 8.740289 -0.001107 0.003112 -0.000933 df S 23.214663 22.135711 4.809437 -0.000335 -0.001840 -0.000099 df Au 23.890700 11.981079 16.158737 0.000078 0.000579 -0.000947 df S 21.693935 30.553222 8.817482 -0.001596 0.000028 0.000014 df S 21.055253 30.531480 18.069531 -0.001692 -0.000481 -0.001025 df Au 19.724944 13.060374 13.192856 -0.000552 0.001999 0.002520 df S 27.472859 10.066064 18.279229 -0.000721 -0.000691 0.000519 df Au 24.204430 11.948551 10.832350 -0.000784 -0.000226 -0.000622 df S 27.899811 9.946675 9.063684 -0.000046 -0.000065 -0.000158 df S 30.509189 18.421889 18.351610 -0.000315 -0.000002 -0.000678 df Au 15.769909 10.883480 15.574915 0.005384 0.002872 -0.002387 df S 12.686237 8.359879 17.792185 0.000719 0.000337 0.002384 df S 13.060076 8.877099 7.286937 0.000799 -0.000165 0.000511 df S 13.127938 28.915914 7.297633 0.000754 0.000314 -0.001688 df Au 18.904584 15.926125 17.700560 -0.002235 0.001193 -0.000324 df S 19.033388 13.154685 21.341498 0.001228 0.000730 0.000600 df Au 18.786152 15.858763 8.724301 0.002837 -0.000023 -0.000204 df S 19.932265 13.781639 4.819002 -0.000590 0.000675 -0.000008 df Au 13.097403 25.449576 15.383733 -0.002043 -0.001810 -0.001108 df Au 10.238297 17.834933 10.729447 0.003050 0.004102 0.003504 df S 7.101730 15.293652 8.666024 0.001382 0.000429 0.000031 df S 12.321392 29.652176 16.894381 0.002055 0.000209 -0.001094 df Au 10.049598 11.891373 18.209446 -0.000679 -0.000983 -0.000124 df Au 10.115894 12.150929 7.878175 -0.000215 -0.000408 -0.000492 df Au 16.675719 30.020254 17.628021 -0.000395 0.001280 0.000666 df Au 17.425706 29.712425 8.011957 -0.000819 0.000547 -0.000653 df Au 28.970345 14.267677 18.300898 0.000670 -0.000329 -0.001303 df Au 29.202339 14.183662 8.681771 0.000230 0.000468 0.000654 df Au 20.495177 9.948087 7.010246 -0.001590 -0.001044 0.000056 df S 21.279475 5.854011 8.558103 0.000645 0.000616 0.000570 df Au 20.689640 5.986102 12.936791 0.000930 0.000149 -0.000021 df Au 19.982378 9.413509 19.095533 0.000100 -0.000128 -0.000610 df S 20.279893 5.340625 17.297355 -0.000475 -0.000049 0.000021 df Au 26.154739 24.373561 7.317059 0.000058 -0.000617 -0.000073 df S 29.806417 26.017031 9.287082 0.000221 -0.001066 -0.000184 df Au 29.320769 25.933153 13.693227 0.000325 0.002201 0.000272 df Au 25.779041 24.592330 19.669747 -0.000259 0.002162 0.001975 df S 29.752765 25.803146 18.108999 -0.000352 -0.002768 -0.000533 df Au 10.375995 21.990469 6.783429 0.000301 0.001214 -0.000144 df S 6.430074 23.272383 8.397598 -0.000066 -0.001640 -0.000351 df Au 6.812415 23.378095 12.816016 -0.000874 -0.001113 0.000907 df Au 10.002689 22.486398 19.214608 -0.000967 0.000014 0.000912 df S 6.365113 24.018523 17.173020 0.001200 0.000456 0.000279 df Au 18.775126 18.748761 13.167866 0.002870 -0.004990 -0.002647 df C 6.217268 16.593114 5.568894 -0.000435 0.000986 -0.000796 df C 14.252721 9.416238 4.071101 0.000439 0.000534 0.000533 df C 7.891573 16.389057 21.942943 0.000461 -0.000593 -0.000118 df C 13.720008 7.645570 21.026215 0.000252 -0.000612 -0.000149 df C 3.866566 21.780589 18.063854 0.001536 0.000157 -0.000188 df C 6.136264 26.630828 7.524389 -0.000431 0.002503 -0.000297 df C 13.619127 17.355384 3.833992 -0.000009 -0.001585 0.000057 df C 15.134892 23.802237 22.716902 0.000548 -0.001138 0.000642 df C 10.782067 29.542335 20.004842 0.000010 0.000035 -0.000180 df C 21.607626 30.218099 21.483426 -0.000339 -0.000540 0.000028 df C 23.164356 30.777048 5.680791 0.000925 0.000623 0.000261 df C 13.027832 27.737119 4.039373 0.000161 -0.000012 0.001432 df C 20.670216 24.268409 3.801389 -0.000349 -0.000176 -0.000005 df C 29.904348 29.396851 8.530807 0.000034 0.000093 -0.000477 df C 30.162985 29.118322 19.060265 0.000427 0.000381 0.000027 df C 23.039943 20.660071 23.671805 -0.000266 0.001481 -0.001487 df C 30.533916 19.361091 21.692051 0.000146 -0.000617 -0.000019 df C 26.859891 9.402897 21.634880 -0.000618 -0.000234 0.000029 df C 27.325882 8.872869 5.809995 -0.000081 0.000044 -0.000588 df C 29.975632 19.177312 5.027630 0.000478 -0.000187 -0.000279 df C 23.124277 14.981321 4.140756 0.001587 -0.000379 0.000135 df C 18.652762 3.926901 7.350431 -0.000370 -0.000801 -0.000863 df C 23.399579 4.121522 18.204453 0.000367 -0.000231 -0.000129 df C 21.916650 13.950487 23.069478 -0.001753 -0.000276 0.000626 df H 5.247665 15.095341 4.511751 0.000024 -0.000100 -0.000001 df H 7.868833 17.258144 4.515762 -0.000049 -0.000322 0.000095 df H 4.928269 18.177658 5.915273 -0.000021 -0.000115 0.000082 df H 12.758886 8.847953 2.747893 -0.000050 -0.000082 -0.000087 df H 15.923839 8.218834 3.796047 -0.000264 -0.000296 -0.000226 df H 14.764377 11.396121 3.758020 -0.000211 0.000015 -0.000080 df H 9.908678 16.526273 22.378927 -0.000010 0.000209 -0.000083 df H 6.986011 14.987116 23.174555 -0.000032 0.000064 0.000103 df H 7.003270 18.245790 22.210040 -0.000166 0.000245 0.000082 df H 15.163849 6.164616 20.895568 -0.000328 0.000054 -0.000011 df H 12.072304 6.933686 22.064498 0.000134 -0.000067 -0.000065 df H 14.498990 9.311686 21.973128 0.000035 0.000114 -0.000042 df H 3.492490 22.002600 20.091332 -0.000694 0.000029 -0.000101 df H 4.411946 19.828571 17.637372 -0.000313 -0.000008 -0.000142 df H 2.163859 22.281574 16.991037 -0.000236 -0.000310 -0.000052 df H 4.437509 27.363577 8.457492 0.000126 -0.000521 0.000156 df H 5.900164 26.716467 5.466072 -0.000219 -0.000317 0.000117 df H 7.804065 27.707714 8.111265 0.000095 -0.000212 -0.000164 df H 13.114142 16.258870 5.518501 0.000159 -0.000082 0.000024 df H 15.423541 16.677903 3.068871 -0.000056 -0.000001 -0.000135 df H 12.130792 17.198417 2.397262 -0.000263 -0.000122 -0.000067 df H 15.491394 25.086423 21.129972 -0.000387 0.000411 -0.000046 df H 16.947425 23.162998 23.489756 -0.000203 -0.000008 -0.000202 df H 14.030388 24.760886 24.187722 -0.000161 0.000135 -0.000279 df H 11.659152 28.138738 21.245103 -0.000151 -0.000073 -0.000094 df H 8.796563 29.036569 19.686659 -0.000027 0.000009 0.000130 df H 10.906764 31.430195 20.856199 -0.000162 0.000030 0.000155 df H 20.777537 31.879776 22.407797 -0.000051 0.000199 0.000039 df H 23.659401 30.191143 21.789173 0.000002 0.000251 0.000024 df H 20.774368 28.480627 22.236451 0.000071 0.000155 -0.000130 df H 22.480482 32.516788 4.781728 -0.000258 -0.000126 -0.000113 df H 22.704516 29.143725 4.500415 -0.000199 -0.000090 -0.000157 df H 25.214600 30.880185 5.948536 -0.000296 -0.000115 0.000021 df H 11.149100 26.915536 3.717775 -0.000268 0.000154 -0.000214 df H 14.469964 26.293897 3.697705 -0.000045 0.000044 -0.000005 df H 13.318860 29.347863 2.764501 -0.000070 0.000056 -0.000329 df H 21.477585 25.688675 2.525473 0.000156 0.000585 0.000648 df H 19.757290 25.186197 5.419714 -0.000213 -0.000316 -0.000312 df H 19.281424 23.110405 2.787054 0.000477 0.000248 -0.000294 df H 30.060147 29.578287 6.471604 0.000568 -0.000383 0.000216 df H 31.601716 30.183162 9.425956 0.000122 -0.000244 0.000089 df H 28.220708 30.370182 9.235737 0.000337 -0.000317 0.000169 df H 28.553715 30.276559 18.467888 0.000109 -0.000283 0.000334 df H 31.910493 29.803444 18.179910 0.000153 -0.000453 -0.000029 df H 30.362200 29.157566 21.124323 0.000383 -0.000279 0.000025 df H 21.337716 19.838972 24.529516 -0.000123 -0.000415 0.000136 df H 24.247851 21.469948 25.150612 0.000154 0.000004 0.000060 df H 24.063056 19.197822 22.626610 -0.000319 -0.000164 0.000225 df H 31.036416 21.372744 21.742802 0.000001 0.000169 -0.000032 df H 31.984896 18.241948 22.662684 0.000056 0.000153 -0.000080 df H 28.691905 19.080300 22.590288 -0.000092 0.000464 -0.000052 df H 25.342680 7.998019 21.773971 0.000229 -0.000124 0.000081 df H 26.319938 11.112174 22.657676 0.000437 0.000086 -0.000235 df H 28.613401 8.645193 22.447245 0.000220 0.000318 0.000272 df H 26.478897 6.984918 5.937649 0.000107 -0.000042 0.000150 df H 29.153867 8.777247 4.835213 -0.000000 0.000081 0.000056 df H 26.038271 10.137267 4.801023 -0.000103 -0.000056 0.000147 df H 30.355926 21.202653 4.799931 -0.000275 0.000110 0.000051 df H 28.015062 18.780595 4.495897 -0.000225 0.000342 0.000082 df H 31.274522 18.070429 3.849770 -0.000175 -0.000031 0.000050 df H 24.290430 15.033195 5.853199 -0.000285 0.000379 0.000090 df H 22.902174 16.902454 3.392852 -0.000159 0.000098 -0.000072 df H 23.982863 13.756658 2.704439 -0.000181 0.000237 -0.000151 df H 16.827385 4.705076 7.940174 0.000307 0.000060 0.000047 df H 18.890629 2.007927 8.097046 0.000260 0.000106 0.000014 df H 18.798175 3.900915 5.282103 0.000264 0.000203 0.000037 df H 24.909554 5.392742 17.579283 -0.000080 0.000039 0.000014 df H 23.626303 2.260289 17.318720 -0.000103 -0.000003 0.000169 df H 23.426354 3.915835 20.268216 -0.000061 0.000213 0.000031 df H 23.506731 14.256176 21.776236 0.000484 -0.000089 -0.000113 df H 22.335552 12.401850 24.382500 0.000144 -0.000139 -0.000222 df H 21.542809 15.685070 24.133530 0.000595 0.000363 -0.000478 df binding energy -20.8061161Ha -566.16347eV -13056.296kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.3262070Ha Electrostatic = 4.2794742Ha Exchange-correlation = 7.3297961Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3951016Ha ===================== Total DFT-D energy = -18978.9885261Ha Total Energy Binding E Time Iter Ef -18978.988526Ha -20.8061161Ha 34.3m 15 Df binding energy extrapolated to T=0K -20.8061161 Ha -566.16347 eV Evaluating last optimization step: Predicted energy change = -0.000587 Ha Actual energy change = -0.000932 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.094207 10.452571 9.397055 2 S 7.073623 11.109488 11.491955 3 Au 8.678478 10.920915 4.489380 4 S 7.430754 10.968704 2.429420 5 Au 9.502544 12.826763 7.017736 6 Au 11.654127 14.079485 8.461061 7 Au 7.244333 13.407612 5.348095 8 Au 7.650381 8.163695 6.942074 9 Au 5.502760 9.288991 8.473717 10 Au 8.337080 5.871361 5.402253 11 Au 12.268217 11.728291 7.127707 12 Au 14.169326 10.598069 8.660314 13 Au 11.757447 13.975963 5.648248 14 Au 14.327265 10.481465 5.735346 15 Au 7.164451 11.079287 6.865547 16 S 3.891771 8.156918 9.869638 17 S 16.194423 9.722945 4.417497 18 Au 12.594317 8.788188 7.156240 19 Au 10.809769 11.128639 9.443295 20 S 11.647953 12.272801 11.408338 21 Au 11.444033 10.781045 4.625162 22 S 12.284670 11.713714 2.545044 23 Au 12.642414 6.340114 8.550835 24 S 11.479936 16.168069 4.666010 25 S 11.141960 16.156564 9.561984 26 Au 10.437991 6.911252 6.981359 27 S 14.538011 5.326732 9.672952 28 Au 12.808433 6.322901 5.732233 29 S 14.763944 5.263554 4.796295 30 S 16.144767 9.748444 9.711254 31 Au 8.345076 5.759290 8.241890 32 S 6.713267 4.423858 9.415219 33 S 6.911095 4.697559 3.856081 34 S 6.947006 15.301643 3.861741 35 Au 10.003875 8.427742 9.366733 36 S 10.072035 6.961160 11.293435 37 Au 9.941204 8.392096 4.616702 38 S 10.547700 7.292929 2.550106 39 Au 6.930847 13.467336 8.140721 40 Au 5.417874 9.437840 5.677779 41 S 3.758074 8.093052 4.585863 42 S 6.520200 15.691256 8.940121 43 Au 5.318018 6.292643 9.636024 44 Au 5.353100 6.429995 4.168950 45 Au 8.824410 15.886034 9.328347 46 Au 9.221286 15.723138 4.239745 47 Au 15.330446 7.550130 9.684418 48 Au 15.453212 7.505671 4.594195 49 Au 10.845581 5.264301 3.709662 50 S 11.260613 3.097809 4.528753 51 Au 10.948486 3.167709 6.845855 52 Au 10.574219 4.981415 10.104921 53 S 10.731657 2.826137 9.153366 54 Au 13.840492 12.897933 3.872021 55 S 15.772876 13.767620 4.914512 56 Au 15.515883 13.723234 7.246144 57 Au 13.641681 13.013701 10.408782 58 S 15.744485 13.654437 9.582870 59 Au 5.490740 11.636855 3.589636 60 S 3.402648 12.315215 4.443818 61 Au 3.604975 12.371155 6.781944 62 Au 5.293195 11.899289 10.167932 63 S 3.368273 12.710055 9.087571 64 Au 9.935369 9.921417 6.968135 65 C 3.290036 8.780698 2.946932 66 C 7.542215 4.982859 2.154334 67 C 4.176040 8.672715 11.611705 68 C 7.260315 4.045862 11.126594 69 C 2.046099 11.525792 9.558980 70 C 3.247171 14.092427 3.981735 71 C 7.206932 9.184074 2.028861 72 C 8.009040 12.595601 12.021267 73 C 5.705624 15.633130 10.586107 74 C 11.434263 15.990730 11.368540 75 C 12.258049 16.286512 3.006145 76 C 6.894032 14.677851 2.137544 77 C 10.938207 12.842289 2.011609 78 C 15.824700 15.556144 4.514308 79 C 15.961564 15.408753 10.086258 80 C 12.192213 10.932839 12.526580 81 C 16.157852 10.245448 11.478939 82 C 14.213642 4.975799 11.448685 83 C 14.460234 4.695320 3.074517 84 C 15.862421 10.148196 2.660507 85 C 12.236841 7.927774 2.191194 86 C 9.870617 2.078026 3.889680 87 C 12.382524 2.181015 9.633382 88 C 11.597792 7.382280 12.207842 89 H 2.776945 7.988111 2.387516 90 H 4.164007 9.132616 2.389639 91 H 2.607928 9.619202 3.130228 92 H 6.751712 4.682135 1.454122 93 H 8.426533 4.349220 2.008782 94 H 7.812972 6.030568 1.988658 95 H 5.243446 8.745327 11.842418 96 H 3.696838 7.930840 12.263446 97 H 3.705971 9.655256 11.753047 98 H 8.024363 3.262174 11.057458 99 H 6.388388 3.669149 11.676029 100 H 7.672535 4.927532 11.627678 101 H 1.848146 11.643275 10.631875 102 H 2.334701 10.492828 9.333295 103 H 1.145065 11.790901 8.991270 104 H 2.348229 14.480182 4.475512 105 H 3.122232 14.137745 2.892521 106 H 4.129734 14.662291 4.292297 107 H 6.939705 8.603824 2.920265 108 H 8.161786 8.825566 1.623976 109 H 6.419339 9.101010 1.268577 110 H 8.197693 13.275163 11.181500 111 H 8.968191 12.257331 12.430243 112 H 7.424562 13.102897 12.799591 113 H 6.169757 14.890379 11.242424 114 H 4.654941 15.365491 10.417731 115 H 5.771611 16.632143 11.036625 116 H 10.994999 16.870051 11.857695 117 H 12.520016 15.976465 11.530334 118 H 10.993322 15.071299 11.767023 119 H 11.896159 17.207143 2.530381 120 H 12.014713 15.422195 2.381517 121 H 13.342992 16.341090 3.147829 122 H 5.899850 14.243088 1.967362 123 H 7.657175 13.914131 1.956741 124 H 7.048037 15.530220 1.462911 125 H 11.365449 13.593861 1.336423 126 H 10.455108 13.327962 2.867989 127 H 10.203290 12.229499 1.474845 128 H 15.907145 15.652156 3.424626 129 H 16.722908 15.972242 4.988001 130 H 14.933755 16.071208 4.887342 131 H 15.109975 16.021665 9.772786 132 H 16.886306 15.771303 9.620394 133 H 16.066984 15.429519 11.178510 134 H 11.291433 10.498332 12.980461 135 H 12.831410 11.361407 13.309130 136 H 12.733621 10.159050 11.973486 137 H 16.423764 11.309969 11.505795 138 H 16.925678 9.653223 11.992576 139 H 15.183102 10.096860 11.954266 140 H 13.410769 4.232370 11.522289 141 H 13.927912 5.880309 11.989926 142 H 15.141559 4.574839 11.878570 143 H 14.012029 3.696259 3.142068 144 H 15.427562 4.644719 2.558685 145 H 13.778860 5.364410 2.540592 146 H 16.063664 11.219961 2.540014 147 H 14.824932 9.938263 2.379126 148 H 16.549765 9.562459 2.037210 149 H 12.853942 7.955224 3.097379 150 H 12.119308 8.944394 1.795420 151 H 12.691184 7.279710 1.431128 152 H 8.904669 2.489819 4.201759 153 H 9.996490 1.062549 4.284772 154 H 9.947566 2.064276 2.795168 155 H 13.181569 2.853716 9.302556 156 H 12.502501 1.196093 9.164672 157 H 12.396693 2.072170 10.725478 158 H 12.439226 7.544044 11.523488 159 H 11.819465 6.562776 12.902664 160 H 11.399964 8.300182 12.770914 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000663 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.418809 Norm of Displacement of Cartesian Coordinates: 0.590046 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 74 -18978.9885261 -0.0009323 0.001953 0.098958 Step 74 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.932289E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.195274E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.989579E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.590942Ha -20.4085315Ha 1.48E-02 34.4m 1 Ef -18978.586800Ha -20.4043896Ha 1.16E-02 34.4m 2 Ef -18978.594764Ha -20.4123544Ha 2.52E-03 34.4m 3 Ef -18978.594108Ha -20.4116976Ha 1.23E-03 34.4m 4 Ef -18978.593990Ha -20.4115802Ha 7.99E-04 34.4m 5 Ef -18978.593951Ha -20.4115409Ha 4.86E-04 34.5m 6 Ef -18978.593956Ha -20.4115463Ha 9.17E-05 34.5m 7 Ef -18978.593972Ha -20.4115619Ha 4.67E-05 34.5m 8 Ef -18978.593981Ha -20.4115706Ha 2.34E-05 34.5m 9 Ef -18978.593982Ha -20.4115723Ha 1.32E-05 34.5m 10 Ef -18978.593983Ha -20.4115732Ha 7.01E-06 34.6m 11 Ef -18978.593983Ha -20.4115729Ha 3.22E-06 34.6m 12 Ef -18978.593983Ha -20.4115727Ha 1.84E-06 34.6m 13 Ef -18978.593983Ha -20.4115725Ha 1.03E-06 34.6m 14 Ef -18978.593983Ha -20.4115726Ha 5.36E-07 34.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17009Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.12050Ha -3.279eV 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 15.303784 19.737437 17.767277 -0.002151 0.002673 -0.002103 df S 13.384809 20.996316 21.721950 0.000754 -0.001189 0.001186 df Au 16.430494 20.639294 8.499932 -0.001708 -0.000526 -0.002787 df S 14.065971 20.695300 4.619391 0.002077 0.001085 0.001191 df Au 17.968347 24.218177 13.278234 -0.001092 0.001854 0.001347 df Au 22.034620 26.601650 15.989068 0.003244 0.001223 0.000888 df Au 13.681724 25.338310 10.127748 -0.001099 0.000573 0.003106 df Au 14.470796 15.427967 13.121300 -0.000447 -0.002974 0.000424 df Au 10.400041 17.568240 15.988259 -0.004491 -0.003834 0.001146 df Au 15.759353 11.088473 10.231494 -0.004735 -0.003220 -0.000160 df Au 23.201844 22.160513 13.475973 -0.001763 -0.005836 0.001438 df Au 26.804332 20.023215 16.360035 -0.002269 0.003447 0.001563 df Au 22.217744 26.408585 10.672048 0.001513 -0.000569 -0.000871 df Au 27.092167 19.802589 10.844454 0.002111 0.000486 -0.000015 df Au 13.547586 20.913464 12.977923 0.001759 0.000984 -0.002451 df S 7.336339 15.409956 18.588918 -0.001038 0.000191 -0.000302 df S 30.624915 18.375040 8.359758 -0.000115 -0.000252 0.000138 df Au 23.809324 16.613379 13.529512 0.000883 0.000853 0.001003 df Au 20.443908 21.020711 17.848056 0.003648 -0.000898 -0.000325 df S 22.034429 23.178065 21.563522 -0.000843 0.000238 -0.000780 df Au 21.654854 20.326718 8.761739 -0.001072 0.003013 -0.001151 df S 23.200354 22.098501 4.823526 -0.000640 -0.002650 0.000331 df Au 23.899179 11.974915 16.164660 0.000378 0.000250 -0.000900 df S 21.704401 30.547020 8.821884 -0.001075 -0.000362 0.000092 df S 21.054893 30.517088 18.080875 -0.001590 -0.000726 -0.000894 df Au 19.737309 13.043511 13.205019 -0.000406 0.001646 0.002309 df S 27.476314 10.091855 18.296503 -0.001276 -0.000576 0.000843 df Au 24.210417 11.960249 10.837591 -0.000972 0.000162 -0.000281 df S 27.902594 9.950687 9.071802 -0.000256 -0.000219 -0.000280 df S 30.548703 18.436967 18.349071 -0.000096 -0.000038 -0.000266 df Au 15.774902 10.877421 15.588602 0.005091 0.002269 -0.001993 df S 12.680229 8.371073 17.794340 0.000458 0.001181 0.002150 df S 13.053403 8.877228 7.312322 0.000790 -0.000066 0.000336 df S 13.118879 28.940007 7.351406 0.000486 0.000715 -0.001075 df Au 18.907585 15.910672 17.706924 -0.002191 0.001167 -0.000580 df S 19.032146 13.115782 21.337102 0.001556 0.000222 0.000998 df Au 18.770623 15.842500 8.749106 0.002685 0.000427 0.000286 df S 19.925615 13.767762 4.842478 -0.000157 0.000588 0.000206 df Au 13.098481 25.447978 15.393938 -0.002362 -0.000673 -0.000918 df Au 10.259417 17.824199 10.703932 0.003296 0.004194 0.003798 df S 7.111531 15.323447 8.610749 0.001750 0.000669 -0.000679 df S 12.314575 29.641636 16.925108 0.001764 -0.000070 -0.000883 df Au 10.048431 11.900034 18.174747 -0.000172 -0.001368 -0.000307 df Au 10.111095 12.157134 7.879266 -0.000475 -0.000275 -0.000074 df Au 16.673875 30.014286 17.632636 -0.000482 0.001397 0.000515 df Au 17.420747 29.730902 8.060430 -0.000918 0.000770 -0.000470 df Au 28.990733 14.288581 18.307572 0.000713 -0.000192 -0.001570 df Au 29.220557 14.184505 8.694287 0.000306 0.000380 0.000576 df Au 20.496215 9.928707 7.021181 -0.001904 -0.001471 0.000189 df S 21.266409 5.828903 8.553448 0.001200 0.000722 0.000469 df Au 20.671592 5.965376 12.930139 0.000427 0.000128 -0.000034 df Au 19.986191 9.382807 19.084383 -0.000189 -0.000169 -0.000896 df S 20.280786 5.311922 17.288863 -0.000297 0.000116 -0.000176 df Au 26.144192 24.358775 7.312961 0.000175 -0.000461 -0.000066 df S 29.792180 26.027128 9.273438 0.000481 -0.000767 -0.000113 df Au 29.311449 25.923020 13.681781 0.000129 0.001945 0.000362 df Au 25.786412 24.595145 19.660814 -0.000621 0.001886 0.001839 df S 29.751946 25.829686 18.098449 -0.000184 -0.002382 -0.000278 df Au 10.394219 21.980510 6.792455 0.000070 0.000448 -0.000213 df S 6.451263 23.295264 8.394771 0.000111 -0.000700 -0.000828 df Au 6.807394 23.415727 12.819549 -0.001007 -0.001042 0.000481 df Au 10.015844 22.488497 19.219500 -0.000591 0.000426 0.000915 df S 6.367445 24.022136 17.190642 0.001260 0.000416 0.001109 df Au 18.781578 18.740542 13.178501 0.002248 -0.004912 -0.003365 df C 6.260469 16.617189 5.503913 -0.000727 0.000707 -0.000636 df C 14.254414 9.406050 4.097500 0.000750 0.000510 0.000378 df C 7.824755 16.395690 21.888419 0.000221 -0.000140 0.000381 df C 13.696940 7.690454 21.040018 0.000175 -0.000538 -0.000532 df C 3.867644 21.777048 18.067679 0.000994 0.000310 -0.000069 df C 6.148554 26.638747 7.490581 -0.000444 0.001761 -0.000225 df C 13.618104 17.330405 3.850839 -0.000367 -0.002148 0.000043 df C 15.154914 23.814225 22.688461 0.000043 -0.000890 -0.000066 df C 10.810641 29.535766 20.053412 -0.000049 0.000386 -0.000084 df C 21.602076 30.196785 21.495535 -0.000172 -0.000220 0.000217 df C 23.132768 30.759235 5.666425 0.000206 -0.000034 0.000288 df C 13.027087 27.766093 4.087105 0.000116 -0.000067 0.000953 df C 20.647526 24.229438 3.819678 -0.000311 0.000498 -0.000141 df C 29.845771 29.413240 8.544180 0.000552 -0.000368 -0.000405 df C 30.132122 29.157060 19.014897 0.000262 0.000462 -0.000161 df C 23.094725 20.636516 23.655327 -0.000483 0.001192 -0.000895 df C 30.582691 19.383907 21.686335 0.000179 -0.000486 -0.000097 df C 26.852755 9.420730 21.646290 -0.000519 -0.000392 -0.000278 df C 27.341633 8.889249 5.813238 0.000081 0.000008 -0.000346 df C 29.995988 19.179105 5.038634 0.000171 -0.000203 -0.000440 df C 23.106771 14.977600 4.134064 0.001558 0.000319 -0.000077 df C 18.611357 3.930853 7.360526 -0.000442 -0.000533 -0.000497 df C 23.406037 4.093375 18.179452 0.000411 -0.000031 -0.000067 df C 21.898399 13.932229 23.079757 -0.001553 -0.000388 0.000012 df H 5.289828 15.121557 4.444986 0.000030 -0.000109 0.000067 df H 7.922353 17.272485 4.459663 0.000137 -0.000141 -0.000046 df H 4.978398 18.209391 5.839535 0.000076 -0.000113 0.000183 df H 12.760970 8.841868 2.771701 -0.000159 0.000016 -0.000133 df H 15.922910 8.203744 3.830526 -0.000293 -0.000237 -0.000078 df H 14.771693 11.383741 3.783719 -0.000314 -0.000156 -0.000002 df H 9.835483 16.550049 22.347095 -0.000045 0.000156 -0.000141 df H 6.918386 14.986060 23.110441 0.000082 -0.000054 0.000043 df H 6.917726 18.244974 22.140579 -0.000145 0.000234 -0.000024 df H 15.146373 6.212056 20.933814 -0.000177 0.000044 -0.000017 df H 12.045040 6.987850 22.078674 0.000048 0.000080 0.000086 df H 14.466540 9.367208 21.976038 -0.000045 0.000075 0.000060 df H 3.500263 21.979660 20.098681 -0.000602 -0.000082 0.000060 df H 4.414241 19.828960 17.621917 -0.000140 -0.000212 -0.000085 df H 2.163545 22.287879 17.001155 -0.000345 -0.000283 -0.000221 df H 4.427628 27.367293 8.386767 0.000123 -0.000407 0.000030 df H 5.945136 26.711294 5.427981 -0.000314 -0.000217 0.000096 df H 7.796370 27.735206 8.097788 0.000012 -0.000273 -0.000163 df H 13.084400 16.233841 5.525925 -0.000025 0.000129 -0.000098 df H 15.423545 16.642730 3.097724 -0.000022 0.000331 -0.000181 df H 12.141895 17.201324 2.399329 -0.000195 0.000162 0.000027 df H 15.517286 25.077706 21.087334 -0.000260 0.000204 0.000115 df H 16.965540 23.180334 23.471343 -0.000167 -0.000020 -0.000099 df H 14.053997 24.791747 24.149923 -0.000044 0.000133 -0.000141 df H 11.698465 28.129650 21.283709 -0.000066 -0.000129 0.000018 df H 8.820080 29.035632 19.757683 -0.000061 -0.000131 0.000093 df H 10.956839 31.423640 20.901188 0.000030 0.000033 0.000136 df H 20.777604 31.860229 22.420832 -0.000094 0.000086 0.000001 df H 23.653478 30.158059 21.801444 -0.000010 0.000139 -0.000047 df H 20.759731 28.462057 22.245418 -0.000014 0.000117 -0.000082 df H 22.422992 32.485694 4.760779 -0.000076 0.000191 -0.000110 df H 22.685192 29.110446 4.504863 0.000211 0.000026 0.000014 df H 25.184960 30.890291 5.907580 -0.000351 -0.000003 -0.000163 df H 11.148708 26.945979 3.761631 -0.000216 0.000132 -0.000114 df H 14.468770 26.322126 3.746328 -0.000049 0.000050 -0.000119 df H 13.324092 29.378062 2.816243 0.000036 -0.000104 -0.000205 df H 21.458585 25.670171 2.569373 0.000184 0.000560 0.000547 df H 19.711066 25.116935 5.442180 -0.000550 -0.000350 -0.000011 df H 19.279995 23.072755 2.773571 0.000367 0.000018 -0.000538 df H 29.961189 29.619719 6.484454 0.000140 -0.000213 0.000110 df H 31.549513 30.207327 9.420586 0.000112 -0.000280 0.000163 df H 28.164023 30.364561 9.284938 0.000201 -0.000089 0.000122 df H 28.518490 30.299709 18.403647 0.000093 -0.000214 0.000275 df H 31.879805 29.842334 18.135690 0.000124 -0.000584 0.000122 df H 30.325498 29.219650 21.078731 0.000539 -0.000344 -0.000046 df H 21.404151 19.786063 24.504922 0.000053 -0.000349 0.000075 df H 24.293271 21.448708 25.140212 0.000132 -0.000047 -0.000017 df H 24.138737 19.199385 22.593712 -0.000027 -0.000191 0.000027 df H 31.075947 21.397880 21.731518 0.000030 0.000116 -0.000032 df H 32.042826 18.273175 22.653149 0.000079 0.000118 -0.000040 df H 28.746065 19.094880 22.592256 -0.000060 0.000351 -0.000118 df H 25.316031 8.035976 21.772741 0.000198 0.000104 0.000015 df H 26.329253 11.128736 22.679784 0.000288 -0.000022 -0.000146 df H 28.596319 8.637272 22.456143 0.000370 0.000426 0.000291 df H 26.478093 7.007951 5.926405 0.000106 -0.000044 0.000150 df H 29.175058 8.783303 4.849729 -0.000030 0.000168 0.000030 df H 26.073888 10.168624 4.798062 -0.000064 -0.000028 0.000128 df H 30.373862 21.205134 4.813307 -0.000156 0.000091 0.000068 df H 28.036918 18.777780 4.505679 -0.000167 0.000329 0.000088 df H 31.299265 18.077131 3.861011 -0.000129 0.000047 0.000046 df H 24.293561 15.017786 5.832991 -0.000263 0.000116 0.000117 df H 22.874431 16.900846 3.396579 -0.000189 -0.000036 -0.000134 df H 23.946828 13.758448 2.682058 -0.000270 0.000231 -0.000158 df H 16.796152 4.741205 7.938382 0.000256 0.000007 0.000015 df H 18.815020 2.015689 8.126399 0.000042 0.000188 -0.000041 df H 18.760761 3.877124 5.292574 0.000299 0.000081 -0.000064 df H 24.909696 5.382970 17.579236 -0.000303 -0.000135 0.000175 df H 23.644463 2.251297 17.256559 -0.000077 -0.000130 -0.000051 df H 23.431550 3.845970 20.238760 0.000005 0.000135 0.000095 df H 23.486782 14.282849 21.797904 0.000225 -0.000085 0.000119 df H 22.339332 12.376503 24.377071 0.000161 -0.000032 -0.000195 df H 21.484580 15.643357 24.167729 0.000394 0.000373 -0.000351 df binding energy -20.8071461Ha -566.19149eV -13056.942kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.3906298Ha Electrostatic = 4.3420456Ha Exchange-correlation = 7.3310893Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3955735Ha ===================== Total DFT-D energy = -18978.9895561Ha Total Energy Binding E Time Iter Ef -18978.989556Ha -20.8071461Ha 34.7m 16 Df binding energy extrapolated to T=0K -20.8071461 Ha -566.19149 eV Evaluating last optimization step: Predicted energy change = -0.000663 Ha Actual energy change = -0.001030 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.098414 10.444602 9.402038 2 S 7.082936 11.110772 11.494761 3 Au 8.694643 10.921844 4.497970 4 S 7.443391 10.951481 2.444477 5 Au 9.508440 12.815707 7.026539 6 Au 11.660219 14.076987 8.461051 7 Au 7.240056 13.408456 5.359373 8 Au 7.657615 8.164128 6.943493 9 Au 5.503465 9.296712 8.460623 10 Au 8.339490 5.867767 5.414273 11 Au 12.277887 11.726839 7.131178 12 Au 14.184242 10.595829 8.657358 13 Au 11.757124 13.974822 5.647405 14 Au 14.336557 10.479079 5.738638 15 Au 7.169074 11.066929 6.867621 16 S 3.882223 8.154598 9.836832 17 S 16.206007 9.723652 4.423793 18 Au 12.599351 8.791421 7.159509 19 Au 10.818450 11.123681 9.444784 20 S 11.660118 12.265304 11.410924 21 Au 11.459255 10.756436 4.636513 22 S 12.277099 11.694023 2.552500 23 Au 12.646901 6.336852 8.553970 24 S 11.485475 16.164787 4.668340 25 S 11.141769 16.148948 9.567987 26 Au 10.444534 6.902329 6.987795 27 S 14.539839 5.340380 9.682093 28 Au 12.811601 6.329091 5.735006 29 S 14.765417 5.265677 4.800591 30 S 16.165678 9.756423 9.709910 31 Au 8.347719 5.756084 8.249133 32 S 6.710088 4.429781 9.416359 33 S 6.907563 4.697627 3.869514 34 S 6.942212 15.314392 3.890197 35 Au 10.005463 8.419565 9.370101 36 S 10.071378 6.940573 11.291108 37 Au 9.932986 8.383490 4.629827 38 S 10.544181 7.285586 2.562529 39 Au 6.931417 13.466490 8.146121 40 Au 5.429050 9.432160 5.664277 41 S 3.763260 8.108819 4.556612 42 S 6.516592 15.685678 8.956382 43 Au 5.317401 6.297227 9.617662 44 Au 5.350561 6.433278 4.169528 45 Au 8.823435 15.882876 9.330789 46 Au 9.218662 15.732916 4.265396 47 Au 15.341235 7.561192 9.687950 48 Au 15.462853 7.506117 4.600818 49 Au 10.846130 5.254045 3.715449 50 S 11.253699 3.084523 4.526290 51 Au 10.938935 3.156741 6.842335 52 Au 10.576237 4.965168 10.099021 53 S 10.732130 2.810948 9.148873 54 Au 13.834911 12.890108 3.869853 55 S 15.765343 13.772963 4.907292 56 Au 15.510951 13.717871 7.240087 57 Au 13.645582 13.015190 10.404055 58 S 15.744052 13.668481 9.577287 59 Au 5.500384 11.631585 3.594412 60 S 3.413861 12.327323 4.442322 61 Au 3.602318 12.391069 6.783813 62 Au 5.300156 11.900400 10.170522 63 S 3.369507 12.711967 9.096896 64 Au 9.938783 9.917068 6.973762 65 C 3.312897 8.793438 2.912545 66 C 7.543111 4.977467 2.168304 67 C 4.140682 8.676226 11.582853 68 C 7.248109 4.069613 11.133898 69 C 2.046669 11.523918 9.561004 70 C 3.253675 14.096618 3.963845 71 C 7.206390 9.170855 2.037776 72 C 8.019635 12.601945 12.006216 73 C 5.720745 15.629654 10.611808 74 C 11.431326 15.979450 11.374947 75 C 12.241334 16.277086 2.998543 76 C 6.893637 14.693183 2.162803 77 C 10.926200 12.821666 2.021286 78 C 15.793702 15.564816 4.521385 79 C 15.945232 15.429252 10.062250 80 C 12.221202 10.920374 12.517860 81 C 16.183663 10.257522 11.475914 82 C 14.209866 4.985236 11.454723 83 C 14.468569 4.703988 3.076233 84 C 15.873193 10.149146 2.666330 85 C 12.227576 7.925805 2.187652 86 C 9.848706 2.080118 3.895023 87 C 12.385941 2.166121 9.620152 88 C 11.588134 7.372618 12.213282 89 H 2.799257 8.001984 2.352185 90 H 4.192329 9.140205 2.359952 91 H 2.634455 9.635995 3.090149 92 H 6.752815 4.678915 1.466721 93 H 8.426041 4.341234 2.027027 94 H 7.816843 6.024016 2.002258 95 H 5.204714 8.757909 11.825573 96 H 3.661052 7.930281 12.229519 97 H 3.660703 9.654824 11.716290 98 H 8.015115 3.287278 11.077697 99 H 6.373961 3.697811 11.683531 100 H 7.655363 4.956913 11.629218 101 H 1.852259 11.631135 10.635764 102 H 2.335916 10.493034 9.325117 103 H 1.144899 11.794237 8.996624 104 H 2.343000 14.482148 4.438086 105 H 3.146030 14.135008 2.872364 106 H 4.125662 14.676839 4.285165 107 H 6.923966 8.590579 2.924194 108 H 8.161789 8.806953 1.639245 109 H 6.425214 9.102549 1.269670 110 H 8.211394 13.270551 11.158936 111 H 8.977777 12.266504 12.420500 112 H 7.437055 13.119228 12.779589 113 H 6.190561 14.885570 11.262854 114 H 4.667385 15.364995 10.455316 115 H 5.798110 16.628674 11.060432 116 H 10.995035 16.859707 11.864593 117 H 12.516882 15.958958 11.536827 118 H 10.985576 15.061472 11.771768 119 H 11.865737 17.190689 2.519296 120 H 12.004487 15.404585 2.383871 121 H 13.327307 16.346438 3.126157 122 H 5.899642 14.259198 1.990569 123 H 7.656543 13.929069 1.982472 124 H 7.050806 15.546201 1.490292 125 H 11.355394 13.584069 1.359654 126 H 10.430647 13.291310 2.879878 127 H 10.202534 12.209576 1.467711 128 H 15.854778 15.674080 3.431425 129 H 16.695283 15.985029 4.985159 130 H 14.903759 16.068234 4.913378 131 H 15.091335 16.033915 9.738791 132 H 16.870066 15.791883 9.596994 133 H 16.047562 15.462373 11.154384 134 H 11.326589 10.470334 12.967447 135 H 12.855445 11.350167 13.303627 136 H 12.773670 10.159877 11.956077 137 H 16.444683 11.323270 11.499824 138 H 16.956333 9.669748 11.987530 139 H 15.211763 10.104575 11.955307 140 H 13.396667 4.252455 11.521638 141 H 13.932841 5.889073 12.001625 142 H 15.132520 4.570647 11.883279 143 H 14.011603 3.708448 3.136119 144 H 15.438776 4.647924 2.566366 145 H 13.797707 5.381004 2.539025 146 H 16.073155 11.221274 2.547092 147 H 14.836498 9.936773 2.384302 148 H 16.562858 9.566006 2.043159 149 H 12.855599 7.947070 3.086686 150 H 12.104628 8.943542 1.797392 151 H 12.672116 7.280657 1.419284 152 H 8.888141 2.508938 4.200811 153 H 9.956480 1.066657 4.300305 154 H 9.927767 2.051686 2.800710 155 H 13.181644 2.848545 9.302531 156 H 12.512111 1.191335 9.131778 157 H 12.399443 2.035200 10.709891 158 H 12.428670 7.558158 11.534954 159 H 11.821465 6.549363 12.899791 160 H 11.369150 8.278108 12.789012 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000582 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.416413 Norm of Displacement of Cartesian Coordinates: 0.585267 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 75 -18978.9895561 -0.0010300 0.001370 0.096286 Step 75 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.103004E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.136982E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.962859E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.591473Ha -20.4090631Ha 1.48E-02 34.8m 1 Ef -18978.587205Ha -20.4047949Ha 1.16E-02 34.8m 2 Ef -18978.595155Ha -20.4127454Ha 2.52E-03 34.8m 3 Ef -18978.594501Ha -20.4120905Ha 1.23E-03 34.9m 4 Ef -18978.594382Ha -20.4119718Ha 7.91E-04 34.9m 5 Ef -18978.594345Ha -20.4119349Ha 4.83E-04 34.9m 6 Ef -18978.594352Ha -20.4119420Ha 9.13E-05 34.9m 7 Ef -18978.594369Ha -20.4119586Ha 4.40E-05 34.9m 8 Ef -18978.594376Ha -20.4119655Ha 2.19E-05 35.0m 9 Ef -18978.594377Ha -20.4119672Ha 1.23E-05 35.0m 10 Ef -18978.594378Ha -20.4119681Ha 6.40E-06 35.0m 11 Ef -18978.594378Ha -20.4119681Ha 2.74E-06 35.0m 12 Ef -18978.594378Ha -20.4119680Ha 1.48E-06 35.0m 13 Ef -18978.594378Ha -20.4119681Ha 8.46E-07 35.1m 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: -0.12053Ha -3.280eV 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 15.311596 19.722495 17.776371 -0.002667 0.002670 -0.001946 df S 13.397929 20.997029 21.723442 0.001091 -0.001711 0.001342 df Au 16.460727 20.645877 8.518378 -0.001541 -0.000552 -0.002873 df S 14.085680 20.669524 4.646401 0.002208 -0.000151 0.001542 df Au 17.982670 24.195948 13.297748 -0.000516 0.001412 0.001642 df Au 22.050417 26.593557 15.992992 0.003454 0.001219 0.000871 df Au 13.684210 25.335009 10.142992 -0.001455 0.001279 0.002221 df Au 14.482931 15.430659 13.122284 -0.000321 -0.002341 0.000447 df Au 10.402889 17.586779 15.961971 -0.004071 -0.003618 0.000559 df Au 15.758638 11.081800 10.249756 -0.004587 -0.002976 0.000397 df Au 23.222752 22.156148 13.483472 -0.001415 -0.006162 0.001225 df Au 26.834307 20.012678 16.357118 -0.002341 0.003414 0.001343 df Au 22.218725 26.403125 10.674083 0.001430 0.000019 -0.001409 df Au 27.104755 19.797498 10.847335 0.001756 0.000405 0.000239 df Au 13.558440 20.892625 12.983435 0.001705 -0.001090 -0.002346 df S 7.324644 15.420612 18.536565 -0.000604 -0.000403 -0.000599 df S 30.639201 18.383980 8.359481 -0.000137 -0.000043 0.000306 df Au 23.819000 16.616460 13.535450 0.001245 0.001494 0.000906 df Au 20.459513 21.005762 17.854418 0.003789 -0.000575 -0.000520 df S 22.056286 23.153622 21.574633 -0.001027 0.000794 -0.001055 df Au 21.686893 20.282648 8.784706 -0.000695 0.002864 -0.001033 df S 23.188310 22.071678 4.837895 -0.000986 -0.002951 0.000630 df Au 23.914274 11.965294 16.172717 0.000978 -0.000166 -0.000393 df S 21.716699 30.538606 8.831316 -0.000513 -0.000779 0.000225 df S 21.061811 30.501227 18.094098 -0.001407 -0.000923 -0.000717 df Au 19.746739 13.025850 13.214356 -0.000681 0.001322 0.001978 df S 27.491820 10.109974 18.307524 -0.001517 -0.000351 0.001037 df Au 24.214763 11.969765 10.840251 -0.001088 0.000478 -0.000196 df S 27.906776 9.960176 9.075066 -0.000332 -0.000350 -0.000238 df S 30.585571 18.442111 18.353022 -0.000015 -0.000423 -0.000066 df Au 15.775268 10.875582 15.599527 0.004669 0.001784 -0.001580 df S 12.667363 8.390616 17.794078 0.000099 0.001792 0.001616 df S 13.044439 8.875207 7.330718 0.000670 0.000078 0.000210 df S 13.117805 28.946448 7.389449 0.000253 0.000720 -0.000357 df Au 18.910495 15.892897 17.712664 -0.002073 0.001190 -0.000746 df S 19.029969 13.078104 21.333532 0.001511 -0.000337 0.001162 df Au 18.751227 15.829144 8.769994 0.002473 0.000725 0.000590 df S 19.918207 13.761981 4.860056 0.000442 0.000514 0.000349 df Au 13.105662 25.440942 15.413781 -0.002857 0.000199 -0.000104 df Au 10.278832 17.816459 10.679112 0.003470 0.004383 0.004017 df S 7.121961 15.348133 8.557716 0.001978 0.000871 -0.001421 df S 12.312494 29.624384 16.965733 0.001294 -0.000343 -0.000601 df Au 10.055029 11.929055 18.139177 0.000397 -0.001307 -0.000405 df Au 10.107100 12.162106 7.873672 -0.000710 -0.000118 0.000116 df Au 16.678080 30.002593 17.647142 -0.000477 0.001502 0.000347 df Au 17.422377 29.739041 8.102614 -0.000718 0.001036 -0.000337 df Au 29.017654 14.299923 18.315432 0.000776 -0.000082 -0.001689 df Au 29.230883 14.192759 8.696317 0.000236 0.000232 0.000383 df Au 20.492856 9.918758 7.025328 -0.002144 -0.001532 0.000103 df S 21.244205 5.812811 8.546793 0.001596 0.000666 0.000249 df Au 20.651341 5.951382 12.923426 -0.000105 0.000084 -0.000058 df Au 19.990689 9.354183 19.075742 -0.000503 -0.000133 -0.001026 df S 20.288225 5.285994 17.281333 0.000028 0.000178 -0.000228 df Au 26.136523 24.351516 7.306882 0.000289 -0.000263 -0.000012 df S 29.782613 26.041112 9.252313 0.000582 -0.000631 -0.000094 df Au 29.307140 25.905154 13.660871 0.000006 0.001858 0.000373 df Au 25.792549 24.584014 19.648871 -0.000845 0.001956 0.001519 df S 29.748940 25.839024 18.078272 0.000084 -0.002204 -0.000115 df Au 10.408586 21.967548 6.802493 -0.000169 -0.000088 -0.000137 df S 6.464736 23.304521 8.386554 0.000226 0.000350 -0.001119 df Au 6.798398 23.445261 12.813302 -0.000840 -0.000738 -0.000057 df Au 10.035895 22.487481 19.201063 0.000226 0.000782 0.000393 df S 6.370356 24.026167 17.194413 0.000843 0.000184 0.001633 df Au 18.788215 18.732420 13.189517 0.001556 -0.004700 -0.004024 df C 6.307818 16.628827 5.439510 -0.000715 0.000134 -0.000204 df C 14.257400 9.388266 4.117247 0.000621 0.000222 0.000084 df C 7.765185 16.407788 21.844332 -0.000120 0.000363 0.000707 df C 13.669486 7.756333 21.053856 -0.000014 -0.000201 -0.000724 df C 3.865258 21.791166 18.088614 -0.000150 0.000169 0.000081 df C 6.162425 26.629965 7.447549 -0.000108 0.000130 0.000105 df C 13.627706 17.313123 3.871280 -0.000553 -0.001829 0.000030 df C 15.169408 23.825798 22.660169 -0.000481 -0.000343 -0.000771 df C 10.836956 29.517806 20.107475 -0.000082 0.000529 0.000124 df C 21.610910 30.178163 21.508335 0.000014 0.000183 0.000307 df C 23.097743 30.738338 5.655157 -0.000713 -0.000537 0.000173 df C 13.033961 27.778722 4.117687 -0.000039 -0.000090 0.000092 df C 20.632506 24.202581 3.836218 -0.000220 0.001068 -0.000166 df C 29.787517 29.435050 8.560333 0.000782 -0.000654 -0.000173 df C 30.077701 29.180429 18.957014 -0.000011 0.000095 -0.000327 df C 23.143065 20.615312 23.666065 -0.000410 0.000387 0.000070 df C 30.613208 19.394137 21.688888 0.000124 -0.000139 -0.000166 df C 26.858308 9.430021 21.651878 -0.000055 -0.000319 -0.000522 df C 27.353984 8.915121 5.811234 0.000227 0.000051 0.000061 df C 30.008752 19.188781 5.038282 -0.000203 -0.000092 -0.000426 df C 23.089994 14.978280 4.135817 0.000865 0.000866 -0.000240 df C 18.561524 3.942401 7.375424 -0.000316 0.000004 0.000028 df C 23.421180 4.072031 18.149401 0.000212 0.000173 0.000143 df C 21.882245 13.914618 23.091327 -0.000471 -0.000226 -0.000808 df H 5.338046 15.133686 4.379384 -0.000001 -0.000066 0.000120 df H 7.980177 17.274066 4.404996 0.000208 0.000063 -0.000140 df H 5.030967 18.229040 5.756501 0.000152 -0.000085 0.000173 df H 12.766619 8.827070 2.787593 -0.000172 0.000126 -0.000094 df H 15.924518 8.181316 3.862821 -0.000181 -0.000115 0.000060 df H 14.784532 11.362994 3.801269 -0.000195 -0.000212 0.000071 df H 9.769072 16.574757 22.328464 -0.000075 0.000086 -0.000110 df H 6.855610 14.988028 23.051970 0.000193 -0.000162 -0.000033 df H 6.841625 18.249108 22.087593 -0.000079 0.000077 -0.000090 df H 15.123229 6.278908 20.977606 0.000058 0.000004 -0.000033 df H 12.013498 7.068999 22.096852 -0.000034 0.000202 0.000184 df H 14.433471 9.446652 21.969964 -0.000056 -0.000021 0.000116 df H 3.525750 21.994245 20.124387 -0.000189 -0.000019 0.000143 df H 4.402235 19.841749 17.635476 0.000073 -0.000273 0.000068 df H 2.155982 22.314772 17.037796 -0.000184 -0.000183 -0.000291 df H 4.421821 27.363597 8.303037 -0.000032 -0.000075 -0.000179 df H 5.995308 26.688415 5.380762 -0.000437 -0.000010 -0.000004 df H 7.791313 27.744557 8.073904 -0.000055 -0.000194 -0.000140 df H 13.072343 16.215862 5.539000 -0.000118 0.000249 -0.000109 df H 15.435111 16.616790 3.130932 -0.000006 0.000470 -0.000198 df H 12.163259 17.198593 2.407121 -0.000085 0.000324 0.000131 df H 15.542786 25.065881 21.044153 -0.000049 -0.000025 0.000227 df H 16.976438 23.197995 23.458017 -0.000052 0.000018 0.000045 df H 14.068424 24.822080 24.109319 0.000072 0.000039 0.000104 df H 11.732460 28.108999 21.329149 -0.000006 -0.000133 0.000087 df H 8.842506 29.024123 19.827114 -0.000093 -0.000174 -0.000021 df H 11.000300 31.405291 20.952381 0.000190 0.000004 0.000032 df H 20.792112 31.843377 22.434517 -0.000133 -0.000029 -0.000049 df H 23.662325 30.130000 21.811267 -0.000063 0.000018 -0.000094 df H 20.763083 28.445858 22.258832 -0.000082 0.000039 -0.000003 df H 22.360937 32.451222 4.745350 0.000078 0.000357 -0.000056 df H 22.655491 29.074925 4.514005 0.000447 0.000054 0.000160 df H 25.152281 30.894623 5.866825 -0.000224 0.000128 -0.000159 df H 11.157377 26.956585 3.789964 -0.000112 0.000069 0.000016 df H 14.477095 26.335894 3.777906 -0.000081 -0.000011 -0.000148 df H 13.333450 29.394586 2.853595 0.000106 -0.000193 -0.000017 df H 21.448167 25.653224 2.600754 0.000214 0.000443 0.000424 df H 19.683004 25.071412 5.461258 -0.000672 -0.000466 0.000183 df H 19.277148 23.049598 2.769135 0.000297 -0.000066 -0.000763 df H 29.864903 29.671115 6.501676 -0.000192 -0.000065 0.000029 df H 31.496390 30.237049 9.419934 0.000183 -0.000331 0.000164 df H 28.106594 30.359282 9.337526 0.000162 0.000014 0.000024 df H 28.453640 30.294764 18.320883 0.000128 -0.000154 0.000203 df H 31.821484 29.879808 18.080847 0.000119 -0.000565 0.000144 df H 30.257451 29.272336 21.020874 0.000596 -0.000288 -0.000077 df H 21.459048 19.749799 24.510453 0.000144 -0.000055 -0.000036 df H 24.330221 21.441194 25.152090 0.000065 -0.000067 -0.000058 df H 24.206228 19.194458 22.600532 0.000220 -0.000111 -0.000176 df H 31.094971 21.410654 21.733624 0.000077 0.000036 -0.000020 df H 32.079030 18.291517 22.656692 0.000034 0.000049 0.000009 df H 28.779114 19.092042 22.595180 -0.000004 0.000133 -0.000122 df H 25.301590 8.066223 21.764168 0.000106 0.000247 -0.000038 df H 26.351298 11.135438 22.698815 0.000004 -0.000050 0.000032 df H 28.590015 8.615725 22.455863 0.000378 0.000412 0.000178 df H 26.474995 7.040149 5.906324 0.000094 -0.000023 0.000052 df H 29.191080 8.800812 4.855353 -0.000049 0.000247 -0.000039 df H 26.104004 10.209971 4.793377 -0.000043 -0.000014 0.000061 df H 30.383830 21.215318 4.813675 0.000032 0.000041 0.000032 df H 28.052373 18.779780 4.502458 -0.000065 0.000233 0.000063 df H 31.317706 18.092241 3.861526 -0.000075 0.000109 0.000005 df H 24.292147 15.005390 5.824818 -0.000119 -0.000127 0.000111 df H 22.855336 16.904896 3.409637 -0.000139 -0.000130 -0.000100 df H 23.919537 13.764185 2.673093 -0.000185 0.000118 -0.000054 df H 16.755969 4.780360 7.945061 0.000127 -0.000042 -0.000083 df H 18.737585 2.030980 8.158139 -0.000086 0.000163 -0.000119 df H 18.706942 3.861656 5.307696 0.000240 -0.000105 -0.000118 df H 24.918175 5.378564 17.568873 -0.000326 -0.000213 0.000131 df H 23.669848 2.248708 17.192450 -0.000052 -0.000121 -0.000171 df H 23.449594 3.785351 20.203369 0.000045 -0.000101 0.000063 df H 23.467100 14.308887 21.819751 -0.000102 -0.000081 0.000318 df H 22.342177 12.352951 24.375065 0.000009 0.000117 0.000042 df H 21.425520 15.599727 24.202938 -0.000132 0.000106 -0.000011 df binding energy -20.8080248Ha -566.21541eV -13057.493kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.4682656Ha Electrostatic = 4.4165069Ha Exchange-correlation = 7.3338683Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3960567Ha ===================== Total DFT-D energy = -18978.9904349Ha Total Energy Binding E Time Iter Ef -18978.990435Ha -20.8080248Ha 35.2m 15 Df binding energy extrapolated to T=0K -20.8080248 Ha -566.21541 eV Evaluating last optimization step: Predicted energy change = -0.000582 Ha Actual energy change = -0.000879 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.102547 10.436695 9.406850 2 S 7.089879 11.111149 11.495551 3 Au 8.710641 10.925328 4.507731 4 S 7.453821 10.937841 2.458770 5 Au 9.516019 12.803944 7.036865 6 Au 11.668578 14.072704 8.463127 7 Au 7.241372 13.406709 5.367440 8 Au 7.664037 8.165553 6.944014 9 Au 5.504972 9.306523 8.446711 10 Au 8.339112 5.864236 5.423937 11 Au 12.288951 11.724529 7.135146 12 Au 14.200104 10.590253 8.655814 13 Au 11.757643 13.971932 5.648481 14 Au 14.343218 10.476385 5.740162 15 Au 7.174817 11.055901 6.870538 16 S 3.876035 8.160236 9.809128 17 S 16.213567 9.728383 4.423647 18 Au 12.604472 8.793052 7.162652 19 Au 10.826708 11.115770 9.448151 20 S 11.671684 12.252369 11.416804 21 Au 11.476210 10.733115 4.648666 22 S 12.270725 11.679829 2.560104 23 Au 12.654889 6.331761 8.558234 24 S 11.491982 16.160334 4.673331 25 S 11.145430 16.140554 9.574984 26 Au 10.449524 6.892983 6.992736 27 S 14.548045 5.349968 9.687925 28 Au 12.813901 6.334127 5.736414 29 S 14.767630 5.270698 4.802318 30 S 16.185187 9.759145 9.712001 31 Au 8.347913 5.755110 8.254914 32 S 6.703280 4.440123 9.416221 33 S 6.902820 4.696557 3.879249 34 S 6.941644 15.317801 3.910328 35 Au 10.007003 8.410159 9.373138 36 S 10.070226 6.920635 11.289219 37 Au 9.922722 8.376422 4.640881 38 S 10.540261 7.282527 2.571831 39 Au 6.935218 13.462767 8.156622 40 Au 5.439323 9.428064 5.651143 41 S 3.768779 8.121882 4.528548 42 S 6.515491 15.676549 8.977879 43 Au 5.320892 6.312584 9.598839 44 Au 5.348447 6.435909 4.166568 45 Au 8.825660 15.876689 9.338466 46 Au 9.219525 15.737223 4.287719 47 Au 15.355481 7.567194 9.692109 48 Au 15.468317 7.510485 4.601893 49 Au 10.844352 5.248781 3.717643 50 S 11.241949 3.076007 4.522768 51 Au 10.928219 3.149336 6.838782 52 Au 10.578617 4.950021 10.094448 53 S 10.736067 2.797228 9.144888 54 Au 13.830852 12.886267 3.866636 55 S 15.760280 13.780363 4.896113 56 Au 15.508670 13.708417 7.229022 57 Au 13.648829 13.009300 10.397735 58 S 15.742461 13.673422 9.566609 59 Au 5.507986 11.624726 3.599724 60 S 3.420991 12.332221 4.437973 61 Au 3.597557 12.406698 6.780507 62 Au 5.310767 11.899862 10.160765 63 S 3.371047 12.714100 9.098891 64 Au 9.942295 9.912770 6.979592 65 C 3.337954 8.799596 2.878465 66 C 7.544691 4.968057 2.178754 67 C 4.109159 8.682627 11.559523 68 C 7.233581 4.104475 11.141221 69 C 2.045406 11.531389 9.572082 70 C 3.261015 14.091971 3.941073 71 C 7.211471 9.161710 2.048593 72 C 8.027305 12.608069 11.991245 73 C 5.734670 15.620150 10.640417 74 C 11.436001 15.969596 11.381721 75 C 12.222799 16.266028 2.992580 76 C 6.897275 14.699866 2.178986 77 C 10.918252 12.807454 2.030039 78 C 15.762875 15.576358 4.529933 79 C 15.916434 15.441618 10.031620 80 C 12.246782 10.909153 12.523542 81 C 16.199812 10.262935 11.477265 82 C 14.212805 4.990152 11.457681 83 C 14.475105 4.717679 3.075173 84 C 15.879948 10.154266 2.666144 85 C 12.218699 7.926165 2.188580 86 C 9.822335 2.086229 3.902906 87 C 12.393955 2.154826 9.604249 88 C 11.579585 7.363299 12.219404 89 H 2.824772 8.008401 2.317470 90 H 4.222928 9.141042 2.331023 91 H 2.662273 9.646393 3.046209 92 H 6.755804 4.671084 1.475131 93 H 8.426892 4.329366 2.044117 94 H 7.823638 6.013037 2.011545 95 H 5.169570 8.770984 11.815714 96 H 3.627833 7.931323 12.198577 97 H 3.620432 9.657012 11.688251 98 H 8.002868 3.322655 11.100871 99 H 6.357269 3.740753 11.693151 100 H 7.637864 4.998953 11.626004 101 H 1.865747 11.638853 10.649367 102 H 2.329562 10.499802 9.332292 103 H 1.140897 11.808469 9.016013 104 H 2.339927 14.480192 4.393778 105 H 3.172580 14.122901 2.847377 106 H 4.122985 14.681787 4.272526 107 H 6.917586 8.581065 2.931113 108 H 8.167909 8.793226 1.656818 109 H 6.436519 9.101103 1.273794 110 H 8.224888 13.264293 11.136086 111 H 8.983544 12.275850 12.413448 112 H 7.444689 13.135279 12.758102 113 H 6.208551 14.874642 11.286899 114 H 4.679253 15.358904 10.492057 115 H 5.821108 16.618964 11.087523 116 H 11.002712 16.850789 11.871835 117 H 12.521563 15.944109 11.542026 118 H 10.987350 15.052900 11.778867 119 H 11.832898 17.172447 2.511131 120 H 11.988770 15.385788 2.388709 121 H 13.310014 16.348730 3.104590 122 H 5.904230 14.264811 2.005563 123 H 7.660949 13.936355 1.999182 124 H 7.055758 15.554945 1.510057 125 H 11.349881 13.575101 1.376260 126 H 10.415797 13.267220 2.889973 127 H 10.201028 12.197322 1.465363 128 H 15.803826 15.701278 3.440539 129 H 16.667172 16.000757 4.984815 130 H 14.873369 16.065440 4.941206 131 H 15.057018 16.031299 9.694994 132 H 16.839204 15.811713 9.567972 133 H 16.011554 15.490253 11.123768 134 H 11.355639 10.451144 12.970373 135 H 12.874998 11.346191 13.309913 136 H 12.809384 10.157270 11.959687 137 H 16.454750 11.330030 11.500938 138 H 16.975492 9.679454 11.989405 139 H 15.229251 10.103074 11.956854 140 H 13.389025 4.268461 11.517102 141 H 13.944506 5.892620 12.011696 142 H 15.129184 4.559245 11.883131 143 H 14.009964 3.725486 3.125492 144 H 15.447254 4.657189 2.569342 145 H 13.813644 5.402884 2.536546 146 H 16.078430 11.226663 2.547287 147 H 14.844676 9.937832 2.382598 148 H 16.572616 9.574001 2.043431 149 H 12.854850 7.940511 3.082361 150 H 12.094523 8.945686 1.804302 151 H 12.657674 7.283693 1.414540 152 H 8.866877 2.529658 4.204345 153 H 9.915503 1.074748 4.317101 154 H 9.899287 2.043501 2.808712 155 H 13.186131 2.846213 9.297047 156 H 12.525544 1.189965 9.097853 157 H 12.408991 2.003122 10.691162 158 H 12.418255 7.571937 11.546515 159 H 11.822971 6.536900 12.898729 160 H 11.337897 8.255020 12.807643 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000449 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.278275 Norm of Displacement of Cartesian Coordinates: 0.341096 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 76 -18978.9904349 -0.0008787 0.001225 0.064322 Step 76 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.878732E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.122476E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.643220E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.593564Ha -20.4111543Ha 1.48E-02 35.3m 1 Ef -18978.587478Ha -20.4050682Ha 1.16E-02 35.3m 2 Ef -18978.595430Ha -20.4130201Ha 2.51E-03 35.4m 3 Ef -18978.594769Ha -20.4123586Ha 1.22E-03 35.4m 4 Ef -18978.594658Ha -20.4122483Ha 8.18E-04 35.4m 5 Ef -18978.594621Ha -20.4122115Ha 5.39E-04 35.4m 6 Ef -18978.594624Ha -20.4122135Ha 8.95E-05 35.4m 7 Ef -18978.594642Ha -20.4122317Ha 4.02E-05 35.5m 8 Ef -18978.594646Ha -20.4122362Ha 1.85E-05 35.5m 9 Ef -18978.594648Ha -20.4122375Ha 1.09E-05 35.5m 10 Ef -18978.594648Ha -20.4122384Ha 6.60E-06 35.5m 11 Ef -18978.594650Ha -20.4122396Ha 2.37E-06 35.5m 12 Ef -18978.594650Ha -20.4122401Ha 1.03E-06 35.6m 13 Ef -18978.594650Ha -20.4122402Ha 6.48E-07 35.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17056Ha -4.641eV Energy of Lowest Unoccupied Molecular Orbital: -0.12063Ha -3.282eV 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 15.315801 19.713898 17.781618 -0.002995 0.002658 -0.001898 df S 13.403366 20.998144 21.723135 0.001168 -0.002093 0.001351 df Au 16.480604 20.656274 8.529283 -0.001596 -0.000521 -0.002768 df S 14.097039 20.669243 4.659341 0.001934 -0.000766 0.001554 df Au 17.993566 24.181237 13.310355 -0.000209 0.001090 0.001808 df Au 22.061485 26.587767 15.995802 0.003554 0.001210 0.000820 df Au 13.693504 25.330407 10.147189 -0.001528 0.001627 0.001534 df Au 14.488949 15.434344 13.122376 -0.000209 -0.001940 0.000525 df Au 10.405985 17.599442 15.950265 -0.003870 -0.003492 0.000324 df Au 15.752711 11.077897 10.258805 -0.004528 -0.002888 0.000638 df Au 23.237259 22.152915 13.487917 -0.001244 -0.006231 0.000917 df Au 26.853228 20.002620 16.356270 -0.002240 0.003393 0.001423 df Au 22.220820 26.397862 10.676765 0.001350 0.000249 -0.001565 df Au 27.111253 19.792348 10.845386 0.001520 0.000345 0.000301 df Au 13.566120 20.882015 12.986683 0.001790 -0.002053 -0.002135 df S 7.323539 15.435130 18.518544 -0.000278 -0.000573 -0.000691 df S 30.645954 18.389329 8.352832 -0.000184 0.000084 0.000301 df Au 23.823680 16.617109 13.537679 0.001438 0.001884 0.000855 df Au 20.468423 20.993642 17.858859 0.003728 -0.000466 -0.000607 df S 22.067585 23.130993 21.584813 -0.001230 0.000902 -0.001130 df Au 21.709552 20.255460 8.798747 -0.000266 0.002802 -0.000778 df S 23.186983 22.058307 4.846174 -0.001217 -0.002809 0.000683 df Au 23.923987 11.957805 16.176617 0.001385 -0.000415 0.000052 df S 21.726409 30.532749 8.837856 -0.000263 -0.001012 0.000356 df S 21.068373 30.492548 18.099863 -0.001270 -0.000958 -0.000612 df Au 19.750076 13.014118 13.217793 -0.000964 0.001126 0.001783 df S 27.505978 10.118402 18.308684 -0.001456 -0.000126 0.001036 df Au 24.215490 11.974044 10.838688 -0.001127 0.000608 -0.000329 df S 27.908143 9.966239 9.073547 -0.000279 -0.000409 -0.000097 df S 30.606828 18.441890 18.357492 -0.000043 -0.000773 -0.000090 df Au 15.771951 10.877998 15.606071 0.004407 0.001596 -0.001346 df S 12.657960 8.403662 17.796220 -0.000083 0.001937 0.001184 df S 13.034880 8.873012 7.338913 0.000556 0.000169 0.000188 df S 13.123450 28.940678 7.400867 0.000139 0.000459 0.000017 df Au 18.912268 15.882317 17.714585 -0.001996 0.001269 -0.000786 df S 19.028131 13.060828 21.332403 0.001278 -0.000672 0.000992 df Au 18.734290 15.822347 8.780453 0.002306 0.000716 0.000657 df S 19.909585 13.762432 4.867108 0.000768 0.000507 0.000364 df Au 13.113969 25.434819 15.426205 -0.003154 0.000543 0.000567 df Au 10.286842 17.813766 10.666537 0.003485 0.004482 0.003998 df S 7.124437 15.359399 8.532366 0.001966 0.000914 -0.001776 df S 12.313248 29.612552 16.987529 0.000981 -0.000471 -0.000463 df Au 10.061280 11.952883 18.125243 0.000644 -0.001024 -0.000345 df Au 10.102338 12.164441 7.868791 -0.000791 -0.000054 0.000063 df Au 16.682633 29.992998 17.657963 -0.000416 0.001531 0.000283 df Au 17.428924 29.737224 8.119584 -0.000477 0.001179 -0.000333 df Au 29.037230 14.303073 18.319342 0.000833 -0.000066 -0.001699 df Au 29.233391 14.198433 8.691596 0.000139 0.000144 0.000242 df Au 20.484306 9.919408 7.028197 -0.002188 -0.001300 -0.000019 df S 21.221719 5.808912 8.545202 0.001635 0.000561 0.000056 df Au 20.633408 5.943378 12.923283 -0.000371 0.000012 -0.000063 df Au 19.991587 9.340723 19.074292 -0.000654 -0.000076 -0.000968 df S 20.291352 5.272936 17.282283 0.000251 0.000146 -0.000082 df Au 26.136293 24.349653 7.301913 0.000373 -0.000154 0.000003 df S 29.779039 26.053346 9.238518 0.000551 -0.000626 -0.000075 df Au 29.302077 25.891482 13.645588 -0.000082 0.001760 0.000315 df Au 25.795119 24.570202 19.643608 -0.000818 0.002175 0.001295 df S 29.743087 25.841432 18.063473 0.000269 -0.002182 -0.000149 df Au 10.415620 21.964239 6.807362 -0.000278 -0.000187 -0.000072 df S 6.469707 23.304522 8.381655 0.000194 0.000889 -0.001102 df Au 6.798449 23.456329 12.806156 -0.000580 -0.000470 -0.000351 df Au 10.047722 22.485816 19.184046 0.000729 0.000908 -0.000059 df S 6.372436 24.027021 17.188798 0.000411 -0.000041 0.001564 df Au 18.791972 18.727906 13.195587 0.001116 -0.004496 -0.004332 df C 6.336010 16.630659 5.406253 -0.000534 -0.000244 0.000137 df C 14.254246 9.375637 4.125834 0.000314 -0.000027 -0.000093 df C 7.746400 16.416602 21.830321 -0.000312 0.000521 0.000716 df C 13.654936 7.797507 21.064004 -0.000136 0.000026 -0.000678 df C 3.863982 21.801364 18.098058 -0.000790 0.000051 0.000172 df C 6.170946 26.621229 7.427943 0.000081 -0.000878 0.000281 df C 13.645313 17.316766 3.882984 -0.000451 -0.001120 0.000034 df C 15.176601 23.832484 22.646350 -0.000651 0.000041 -0.000948 df C 10.846404 29.501588 20.132926 -0.000059 0.000449 0.000264 df C 21.621752 30.168563 21.513105 0.000080 0.000360 0.000274 df C 23.080857 30.729264 5.650064 -0.001123 -0.000599 0.000044 df C 13.043194 27.779088 4.124268 -0.000139 -0.000084 -0.000452 df C 20.632275 24.189278 3.844825 -0.000084 0.001195 -0.000179 df C 29.750633 29.452546 8.572655 0.000672 -0.000601 -0.000032 df C 30.025645 29.192089 18.920260 -0.000112 -0.000296 -0.000292 df C 23.165286 20.598422 23.682962 -0.000179 -0.000268 0.000599 df C 30.623227 19.397792 21.692890 0.000038 0.000099 -0.000172 df C 26.866712 9.432923 21.650578 0.000257 -0.000104 -0.000531 df C 27.354676 8.931577 5.806969 0.000270 0.000108 0.000297 df C 30.016294 19.194854 5.031955 -0.000362 0.000024 -0.000316 df C 23.078766 14.977638 4.143216 0.000233 0.000935 -0.000234 df C 18.527447 3.952424 7.381956 -0.000166 0.000337 0.000288 df C 23.429529 4.064225 18.135826 0.000011 0.000233 0.000280 df C 21.877603 13.902285 23.096666 0.000164 0.000030 -0.000913 df H 5.368752 15.135433 4.344032 -0.000031 -0.000027 0.000125 df H 8.016012 17.269210 4.380159 0.000163 0.000144 -0.000143 df H 5.061181 18.235702 5.707619 0.000170 -0.000055 0.000105 df H 12.765048 8.815740 2.794434 -0.000122 0.000169 -0.000034 df H 15.920540 8.165798 3.878254 -0.000058 -0.000047 0.000101 df H 14.788750 11.348426 3.807790 -0.000023 -0.000160 0.000094 df H 9.747701 16.586781 22.325049 -0.000033 0.000047 -0.000057 df H 6.835196 14.991135 23.029886 0.000228 -0.000183 -0.000059 df H 6.816700 18.254113 22.074477 -0.000048 -0.000063 -0.000098 df H 15.110039 6.319910 21.004885 0.000180 -0.000025 -0.000009 df H 11.997252 7.119852 22.110835 -0.000057 0.000217 0.000193 df H 14.418000 9.495997 21.965729 -0.000008 -0.000054 0.000088 df H 3.541360 22.009486 20.135919 0.000021 0.000020 0.000122 df H 4.393779 19.850060 17.645110 0.000171 -0.000214 0.000178 df H 2.152068 22.331948 17.056354 0.000018 -0.000114 -0.000254 df H 4.421006 27.357786 8.263144 -0.000101 0.000078 -0.000179 df H 6.025599 26.674062 5.359169 -0.000397 0.000056 -0.000093 df H 7.790052 27.743851 8.066155 -0.000104 -0.000088 -0.000102 df H 13.083479 16.217831 5.547908 -0.000115 0.000209 -0.000049 df H 15.454947 16.617670 3.150454 -0.000017 0.000379 -0.000180 df H 12.187076 17.199953 2.412916 -0.000044 0.000290 0.000163 df H 15.557517 25.058772 21.021640 0.000055 -0.000130 0.000197 df H 16.980846 23.207463 23.453689 0.000037 0.000048 0.000119 df H 14.073956 24.839425 24.087022 0.000114 -0.000021 0.000229 df H 11.742295 28.089188 21.349791 -0.000012 -0.000106 0.000072 df H 8.850189 29.013717 19.855671 -0.000092 -0.000110 -0.000077 df H 11.016685 31.387533 20.979508 0.000211 -0.000030 -0.000043 df H 20.806108 31.834436 22.440529 -0.000140 -0.000061 -0.000072 df H 23.673373 30.116831 21.813319 -0.000101 -0.000030 -0.000097 df H 20.772834 28.437021 22.264742 -0.000097 -0.000003 0.000033 df H 22.323409 32.431924 4.738745 0.000124 0.000327 -0.000009 df H 22.642036 29.057193 4.520641 0.000435 0.000028 0.000204 df H 25.136286 30.903555 5.844228 -0.000074 0.000184 -0.000086 df H 11.168018 26.954994 3.795072 -0.000041 0.000027 0.000071 df H 14.487716 26.337657 3.784476 -0.000111 -0.000070 -0.000092 df H 13.342491 29.398963 2.865801 0.000107 -0.000180 0.000080 df H 21.451790 25.646380 2.619954 0.000204 0.000359 0.000415 df H 19.675090 25.047325 5.470706 -0.000643 -0.000563 0.000215 df H 19.283530 23.041141 2.764163 0.000310 -0.000016 -0.000830 df H 29.811117 29.706557 6.515377 -0.000197 -0.000031 -0.000016 df H 31.459548 30.261776 9.425641 0.000244 -0.000347 0.000109 df H 28.067459 30.356558 9.368802 0.000181 -0.000034 0.000005 df H 28.389318 30.279930 18.269403 0.000125 -0.000100 0.000133 df H 31.762219 29.911420 18.045177 0.000133 -0.000457 0.000081 df H 30.194946 29.302190 20.984128 0.000550 -0.000211 -0.000067 df H 21.482431 19.730005 24.525363 0.000131 0.000142 -0.000098 df H 24.344958 21.435940 25.168161 0.000008 -0.000026 -0.000068 df H 24.237787 19.182384 22.620839 0.000253 -0.000002 -0.000204 df H 31.097166 21.416023 21.737699 0.000101 0.000001 -0.000017 df H 32.090967 18.300757 22.664292 -0.000016 0.000004 0.000030 df H 28.789222 19.087426 22.596418 0.000038 0.000013 -0.000080 df H 25.295990 8.084347 21.755097 0.000065 0.000242 -0.000059 df H 26.374245 11.137715 22.706198 -0.000154 -0.000020 0.000119 df H 28.589141 8.594767 22.448802 0.000279 0.000289 0.000058 df H 26.465443 7.061096 5.892300 0.000096 0.000004 -0.000043 df H 29.192507 8.810573 4.852980 -0.000049 0.000273 -0.000083 df H 26.114568 10.236437 4.789574 -0.000051 -0.000011 0.000009 df H 30.390021 21.221541 4.807009 0.000136 0.000011 -0.000008 df H 28.061779 18.781147 4.493454 -0.000006 0.000150 0.000040 df H 31.328621 18.100639 3.856420 -0.000044 0.000112 -0.000028 df H 24.285218 14.997545 5.829614 -0.000002 -0.000206 0.000075 df H 22.848604 16.906854 3.423059 -0.000074 -0.000127 -0.000024 df H 23.907029 13.765607 2.677674 -0.000069 0.000035 0.000020 df H 16.725794 4.802805 7.946465 0.000032 -0.000024 -0.000172 df H 18.690898 2.042393 8.171869 -0.000086 0.000063 -0.000129 df H 18.671337 3.860166 5.314436 0.000170 -0.000181 -0.000128 df H 24.922789 5.379881 17.564665 -0.000212 -0.000189 0.000054 df H 23.684159 2.250473 17.162598 -0.000037 -0.000068 -0.000206 df H 23.459245 3.758838 20.186826 -0.000023 -0.000226 -0.000021 df H 23.458522 14.315034 21.826418 -0.000229 -0.000072 0.000262 df H 22.345300 12.335824 24.371957 -0.000103 0.000167 0.000224 df H 21.405906 15.574437 24.221320 -0.000306 -0.000125 0.000125 df binding energy -20.8085635Ha -566.23006eV -13057.831kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5244617Ha Electrostatic = 4.4704907Ha Exchange-correlation = 7.3358086Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3963233Ha ===================== Total DFT-D energy = -18978.9909735Ha Total Energy Binding E Time Iter Ef -18978.990974Ha -20.8085635Ha 35.7m 15 Df binding energy extrapolated to T=0K -20.8085635 Ha -566.23006 eV Evaluating last optimization step: Predicted energy change = -0.000449 Ha Actual energy change = -0.000539 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.104773 10.432146 9.409627 2 S 7.092756 11.111739 11.495388 3 Au 8.721160 10.930829 4.513502 4 S 7.459832 10.937693 2.465617 5 Au 9.521785 12.796160 7.043537 6 Au 11.674435 14.069641 8.464614 7 Au 7.246290 13.404274 5.369661 8 Au 7.667221 8.167503 6.944063 9 Au 5.506610 9.313224 8.440517 10 Au 8.335976 5.862171 5.428726 11 Au 12.296628 11.722818 7.137499 12 Au 14.210116 10.584931 8.655365 13 Au 11.758752 13.969147 5.649901 14 Au 14.346657 10.473659 5.739131 15 Au 7.178882 11.050286 6.872256 16 S 3.875450 8.167919 9.799591 17 S 16.217141 9.731214 4.420128 18 Au 12.606949 8.793396 7.163831 19 Au 10.831423 11.109357 9.450501 20 S 11.677663 12.240394 11.422191 21 Au 11.488200 10.718728 4.656096 22 S 12.270023 11.672753 2.564485 23 Au 12.660029 6.327798 8.560297 24 S 11.497120 16.157235 4.676792 25 S 11.148903 16.135961 9.578035 26 Au 10.451290 6.886775 6.994555 27 S 14.555537 5.354428 9.688538 28 Au 12.814285 6.336391 5.735587 29 S 14.768353 5.273906 4.801514 30 S 16.196436 9.759028 9.714366 31 Au 8.346157 5.756389 8.258377 32 S 6.698304 4.447026 9.417354 33 S 6.897761 4.695395 3.883585 34 S 6.944631 15.314747 3.916370 35 Au 10.007941 8.404560 9.374155 36 S 10.069253 6.911492 11.288622 37 Au 9.913759 8.372826 4.646415 38 S 10.535698 7.282765 2.575563 39 Au 6.939614 13.459527 8.163196 40 Au 5.443562 9.426639 5.644488 41 S 3.770090 8.127844 4.515134 42 S 6.515890 15.670288 8.989413 43 Au 5.324200 6.325193 9.591466 44 Au 5.345927 6.437145 4.163985 45 Au 8.828069 15.871611 9.344191 46 Au 9.222990 15.736261 4.296699 47 Au 15.365841 7.568860 9.694179 48 Au 15.469644 7.513487 4.599395 49 Au 10.839828 5.249125 3.719162 50 S 11.230050 3.073944 4.521926 51 Au 10.918729 3.145100 6.838707 52 Au 10.579092 4.942898 10.093681 53 S 10.737721 2.790318 9.145391 54 Au 13.830731 12.885282 3.864006 55 S 15.758389 13.786837 4.888813 56 Au 15.505991 13.701182 7.220934 57 Au 13.650189 13.001991 10.394950 58 S 15.739364 13.674697 9.558778 59 Au 5.511709 11.622975 3.602301 60 S 3.423622 12.332222 4.435381 61 Au 3.597584 12.412555 6.776726 62 Au 5.317025 11.898981 10.151760 63 S 3.372148 12.714552 9.095920 64 Au 9.944283 9.910381 6.982804 65 C 3.352872 8.800566 2.860866 66 C 7.543022 4.961374 2.183297 67 C 4.099218 8.687292 11.552108 68 C 7.225881 4.126263 11.146591 69 C 2.044731 11.536785 9.577080 70 C 3.265524 14.087347 3.930698 71 C 7.220788 9.163638 2.054787 72 C 8.031111 12.611607 11.983933 73 C 5.739670 15.611568 10.653885 74 C 11.441739 15.964516 11.384245 75 C 12.213864 16.261226 2.989885 76 C 6.902161 14.700060 2.182469 77 C 10.918130 12.800415 2.034594 78 C 15.743357 15.585616 4.536454 79 C 15.888887 15.447788 10.012170 80 C 12.258541 10.900215 12.532484 81 C 16.205114 10.264869 11.479383 82 C 14.217252 4.991688 11.456992 83 C 14.475471 4.726387 3.072916 84 C 15.883939 10.157479 2.662796 85 C 12.212757 7.925825 2.192495 86 C 9.804303 2.091533 3.906363 87 C 12.398373 2.150695 9.597066 88 C 11.577129 7.356772 12.222230 89 H 2.841021 8.009326 2.298763 90 H 4.241891 9.138472 2.317880 91 H 2.678262 9.649918 3.020342 92 H 6.754973 4.665089 1.478751 93 H 8.424787 4.321154 2.052284 94 H 7.825869 6.005328 2.014996 95 H 5.158261 8.777347 11.813907 96 H 3.617030 7.932967 12.186891 97 H 3.607243 9.659661 11.681310 98 H 7.995889 3.344352 11.115307 99 H 6.348672 3.767664 11.700550 100 H 7.629677 5.025065 11.623763 101 H 1.874007 11.646918 10.655469 102 H 2.325088 10.504199 9.337390 103 H 1.138825 11.817558 9.025834 104 H 2.339496 14.477117 4.372668 105 H 3.188609 14.115306 2.835950 106 H 4.122318 14.681414 4.268425 107 H 6.923479 8.582106 2.935826 108 H 8.178406 8.793692 1.667149 109 H 6.449123 9.101823 1.276860 110 H 8.232684 13.260531 11.124173 111 H 8.985877 12.280861 12.411158 112 H 7.447617 13.144458 12.746303 113 H 6.213755 14.864158 11.297823 114 H 4.683319 15.353398 10.507168 115 H 5.829779 16.609567 11.101877 116 H 11.010118 16.846058 11.875016 117 H 12.527409 15.937140 11.543111 118 H 10.992510 15.048223 11.781994 119 H 11.813040 17.162235 2.507636 120 H 11.981650 15.376405 2.392220 121 H 13.301550 16.353457 3.092632 122 H 5.909861 14.263968 2.008265 123 H 7.666569 13.937288 2.002658 124 H 7.060542 15.557261 1.516517 125 H 11.351798 13.571480 1.386420 126 H 10.411609 13.254474 2.894973 127 H 10.204405 12.192847 1.462732 128 H 15.775364 15.720033 3.447789 129 H 16.647676 16.013842 4.987834 130 H 14.852660 16.063999 4.957756 131 H 15.022980 16.023449 9.667752 132 H 16.807842 15.828442 9.549096 133 H 15.978477 15.506051 11.104322 134 H 11.368013 10.440669 12.978263 135 H 12.882797 11.343411 13.318417 136 H 12.826084 10.150880 11.970433 137 H 16.455912 11.332871 11.503095 138 H 16.981808 9.684344 11.993427 139 H 15.234600 10.100631 11.957510 140 H 13.386061 4.278052 11.512301 141 H 13.956650 5.893825 12.015603 142 H 15.128722 4.548155 11.879395 143 H 14.004909 3.736571 3.118071 144 H 15.448009 4.662354 2.568086 145 H 13.819234 5.416889 2.534533 146 H 16.081706 11.229956 2.543759 147 H 14.849654 9.938555 2.377834 148 H 16.578392 9.578446 2.040730 149 H 12.851184 7.936359 3.084899 150 H 12.090961 8.946722 1.811405 151 H 12.651055 7.284446 1.416964 152 H 8.850909 2.541535 4.205088 153 H 9.890797 1.080788 4.324367 154 H 9.880446 2.042712 2.812278 155 H 13.188572 2.846911 9.294821 156 H 12.533117 1.190899 9.082056 157 H 12.414098 1.989091 10.682408 158 H 12.413715 7.575190 11.550043 159 H 11.824624 6.527837 12.897084 160 H 11.327518 8.241637 12.817371 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000557 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2357 primitive internals Geometry optimization: predicted energy change is -0.000185 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.049991 Norm of Displacement of Cartesian Coordinates: 0.159610 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 77 -18978.9909735 -0.0005387 0.001447 0.029548 Step 77 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.538657E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.144683E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.295482E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.594830Ha -20.4124203Ha 1.48E-02 35.8m 1 Ef -18978.587783Ha -20.4053731Ha 1.16E-02 35.8m 2 Ef -18978.595747Ha -20.4133373Ha 2.50E-03 35.8m 3 Ef -18978.595069Ha -20.4126589Ha 1.21E-03 35.9m 4 Ef -18978.594966Ha -20.4125557Ha 8.35E-04 35.9m 5 Ef -18978.594928Ha -20.4125184Ha 5.73E-04 35.9m 6 Ef -18978.594926Ha -20.4125163Ha 8.91E-05 35.9m 7 Ef -18978.594945Ha -20.4125348Ha 4.02E-05 35.9m 8 Ef -18978.594950Ha -20.4125398Ha 1.91E-05 36.0m 9 Ef -18978.594951Ha -20.4125414Ha 1.10E-05 36.0m 10 Ef -18978.594952Ha -20.4125421Ha 6.52E-06 36.0m 11 Ef -18978.594953Ha -20.4125430Ha 2.43E-06 36.0m 12 Ef -18978.594953Ha -20.4125433Ha 1.14E-06 36.0m 13 Ef -18978.594953Ha -20.4125434Ha 6.98E-07 36.1m 14 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: -0.12068Ha -3.284eV 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 15.317409 19.717323 17.780717 -0.002794 0.002614 -0.001936 df S 13.402803 21.001446 21.721770 0.001113 -0.002063 0.001252 df Au 16.481263 20.661558 8.528748 -0.001731 -0.000520 -0.002583 df S 14.097105 20.684903 4.655160 0.001620 -0.000506 0.001405 df Au 17.994700 24.182169 13.308616 -0.000253 0.001052 0.001778 df Au 22.062081 26.589738 15.992829 0.003467 0.001267 0.000800 df Au 13.700298 25.325533 10.137909 -0.001396 0.001487 0.001071 df Au 14.486247 15.437617 13.121832 -0.000206 -0.001900 0.000594 df Au 10.406331 17.603923 15.953676 -0.003963 -0.003478 0.000518 df Au 15.745613 11.078451 10.256018 -0.004614 -0.002989 0.000433 df Au 23.237763 22.154207 13.484534 -0.001303 -0.006066 0.000551 df Au 26.853499 20.001432 16.353833 -0.002122 0.003365 0.001597 df Au 22.221785 26.396466 10.674415 0.001318 0.000087 -0.001399 df Au 27.109790 19.790613 10.840505 0.001498 0.000322 0.000284 df Au 13.566081 20.886002 12.985825 0.002035 -0.001575 -0.002047 df S 7.330051 15.441477 18.530383 -0.000364 -0.000306 -0.000648 df S 30.643631 18.387275 8.345700 -0.000202 0.000080 0.000160 df Au 23.821999 16.616960 13.535075 0.001436 0.001847 0.000857 df Au 20.466351 20.991251 17.858363 0.003388 -0.000710 -0.000483 df S 22.065637 23.124959 21.585920 -0.001333 0.000676 -0.000953 df Au 21.710628 20.256694 8.797701 -0.000136 0.002849 -0.000544 df S 23.193909 22.059964 4.844022 -0.001289 -0.002522 0.000482 df Au 23.920946 11.957670 16.174908 0.001285 -0.000440 0.000147 df S 21.727772 30.532643 8.834673 -0.000379 -0.000936 0.000346 df S 21.070416 30.496531 18.093665 -0.001282 -0.000844 -0.000638 df Au 19.746461 13.015364 13.216692 -0.000867 0.001111 0.001924 df S 27.503572 10.116103 18.306746 -0.001285 -0.000006 0.000872 df Au 24.210785 11.973427 10.836077 -0.001163 0.000571 -0.000440 df S 27.902696 9.965791 9.069213 -0.000223 -0.000370 0.000002 df S 30.603250 18.438490 18.359003 -0.000031 -0.000882 -0.000214 df Au 15.767543 10.883242 15.607598 0.004397 0.001691 -0.001302 df S 12.659121 8.402634 17.800717 -0.000000 0.001689 0.001058 df S 13.029072 8.870006 7.337005 0.000522 0.000130 0.000254 df S 13.128755 28.929639 7.386989 0.000120 0.000264 -0.000044 df Au 18.912287 15.884024 17.713448 -0.002001 0.001360 -0.000747 df S 19.028936 13.066664 21.332909 0.001148 -0.000709 0.000723 df Au 18.726870 15.823385 8.777063 0.002251 0.000534 0.000449 df S 19.906902 13.766403 4.863707 0.000662 0.000524 0.000354 df Au 13.118220 25.433227 15.427862 -0.003111 0.000415 0.000861 df Au 10.283119 17.815338 10.665780 0.003359 0.004410 0.003775 df S 7.120396 15.356783 8.533278 0.001784 0.000785 -0.001664 df S 12.315524 29.611031 16.986643 0.001030 -0.000393 -0.000521 df Au 10.061733 11.954304 18.134748 0.000485 -0.000826 -0.000158 df Au 10.099134 12.163083 7.865070 -0.000704 -0.000078 -0.000135 df Au 16.684668 29.991292 17.659895 -0.000367 0.001479 0.000325 df Au 17.434892 29.717394 8.112441 -0.000408 0.000876 -0.000314 df Au 29.036474 14.299216 18.320383 0.000891 -0.000124 -0.001678 df Au 29.228028 14.197519 8.685229 0.000102 0.000159 0.000250 df Au 20.479463 9.926883 7.029924 -0.002049 -0.001064 -0.000053 df S 21.215746 5.815854 8.548557 0.001479 0.000523 0.000041 df Au 20.632004 5.944532 12.928201 -0.000281 -0.000019 -0.000038 df Au 19.992813 9.345455 19.077982 -0.000504 -0.000005 -0.000859 df S 20.292032 5.276254 17.288514 0.000250 0.000118 0.000085 df Au 26.140378 24.353975 7.299355 0.000375 -0.000184 0.000002 df S 29.778817 26.062406 9.238890 0.000451 -0.000644 -0.000071 df Au 29.298321 25.895716 13.645136 -0.000097 0.001596 0.000255 df Au 25.795569 24.566975 19.647283 -0.000607 0.002242 0.001366 df S 29.740639 25.844442 18.063162 0.000258 -0.002215 -0.000283 df Au 10.416993 21.973471 6.807810 -0.000117 0.000070 -0.000047 df S 6.471768 23.308134 8.387153 0.000145 0.000733 -0.000913 df Au 6.803551 23.452241 12.809175 -0.000503 -0.000390 -0.000309 df Au 10.042489 22.485067 19.186170 0.000483 0.000779 -0.000030 df S 6.366992 24.020765 17.187762 0.000296 -0.000074 0.001195 df Au 18.790509 18.729980 13.194063 0.001103 -0.004387 -0.004232 df C 6.337124 16.626974 5.405157 -0.000302 -0.000224 0.000123 df C 14.245170 9.370115 4.122250 0.000110 -0.000083 -0.000050 df C 7.768677 16.415172 21.841314 -0.000228 0.000309 0.000490 df C 13.661204 7.794341 21.067575 -0.000088 -0.000014 -0.000473 df C 3.866224 21.786320 18.093065 -0.000542 -0.000028 0.000109 df C 6.174580 26.630299 7.448569 0.000039 -0.000663 0.000188 df C 13.659196 17.330243 3.882856 -0.000235 -0.000652 0.000108 df C 15.176323 23.834613 22.650808 -0.000439 0.000013 -0.000551 df C 10.841472 29.491714 20.128110 -0.000059 0.000246 0.000228 df C 21.629846 30.171434 21.505465 -0.000022 0.000182 0.000169 df C 23.084887 30.738303 5.647834 -0.000824 -0.000263 0.000029 df C 13.050725 27.765697 4.112002 -0.000081 -0.000133 -0.000339 df C 20.642713 24.189608 3.837124 -0.000182 0.000983 -0.000051 df C 29.750156 29.462074 8.571940 0.000526 -0.000456 -0.000038 df C 30.019943 29.194394 18.926959 -0.000075 -0.000264 -0.000220 df C 23.153308 20.590865 23.685958 -0.000024 -0.000322 0.000393 df C 30.607707 19.399401 21.693446 0.000019 0.000050 -0.000154 df C 26.853992 9.432518 21.648074 0.000206 0.000002 -0.000391 df C 27.342825 8.928545 5.803906 0.000183 0.000111 0.000198 df C 30.017157 19.191033 5.024434 -0.000214 0.000021 -0.000253 df C 23.079418 14.979074 4.152219 0.000157 0.000598 -0.000119 df C 18.524934 3.958506 7.379546 -0.000132 0.000261 0.000109 df C 23.429602 4.068128 18.143932 -0.000015 0.000060 0.000193 df C 21.881388 13.901975 23.097551 -0.000045 0.000047 -0.000539 df H 5.372051 15.131373 4.341205 -0.000045 -0.000040 0.000075 df H 8.019272 17.263657 4.382561 0.000020 0.000046 -0.000052 df H 5.061099 18.232282 5.701569 0.000093 -0.000027 0.000052 df H 12.755747 8.806134 2.793071 -0.000070 0.000138 -0.000021 df H 15.912448 8.161750 3.873631 -0.000057 -0.000053 0.000057 df H 14.777947 11.343168 3.800521 0.000044 -0.000066 0.000038 df H 9.772381 16.577923 22.329283 0.000030 0.000067 -0.000042 df H 6.856357 14.991698 23.042534 0.000170 -0.000125 -0.000010 df H 6.846249 18.255301 22.093438 -0.000051 -0.000098 -0.000048 df H 15.116915 6.317813 21.005230 0.000094 -0.000006 0.000023 df H 12.005443 7.113082 22.114711 -0.000002 0.000149 0.000118 df H 14.424135 9.493048 21.969151 0.000042 -0.000006 0.000059 df H 3.541550 21.990898 20.130845 -0.000041 0.000048 0.000069 df H 4.400987 19.837411 17.637503 0.000114 -0.000104 0.000156 df H 2.152349 22.312869 17.052913 0.000068 -0.000156 -0.000154 df H 4.424464 27.361425 8.288371 -0.000125 0.000023 -0.000009 df H 6.031408 26.691406 5.380075 -0.000299 -0.000055 -0.000066 df H 7.793824 27.749385 8.092931 -0.000090 -0.000045 -0.000054 df H 13.103089 16.230629 5.549574 -0.000037 0.000085 0.000006 df H 15.471073 16.633939 3.152685 -0.000021 0.000180 -0.000159 df H 12.201837 17.200490 2.412693 -0.000069 0.000128 0.000075 df H 15.556882 25.063165 21.027140 0.000021 -0.000050 0.000068 df H 16.980234 23.208402 23.457553 0.000030 0.000045 0.000081 df H 14.071498 24.839511 24.090992 0.000074 -0.000018 0.000143 df H 11.735640 28.077499 21.343726 -0.000047 -0.000079 0.000014 df H 8.846405 29.003148 19.845484 -0.000027 -0.000027 -0.000034 df H 11.005927 31.375711 20.980295 0.000129 -0.000045 -0.000031 df H 20.815229 31.836670 22.435318 -0.000120 0.000002 -0.000054 df H 23.682044 30.121540 21.802851 -0.000079 0.000007 -0.000079 df H 20.783694 28.439045 22.257752 -0.000045 0.000035 0.000001 df H 22.321560 32.439298 4.739006 0.000060 0.000177 -0.000006 df H 22.647227 29.067393 4.515409 0.000251 -0.000004 0.000136 df H 25.139892 30.916445 5.842692 -0.000030 0.000180 -0.000052 df H 11.175923 26.940970 3.781387 -0.000059 0.000030 0.000029 df H 14.495864 26.324113 3.775904 -0.000106 -0.000085 0.000009 df H 13.350244 29.384736 2.852060 0.000063 -0.000104 0.000021 df H 21.462500 25.637389 2.601460 0.000184 0.000330 0.000442 df H 19.693362 25.061079 5.459762 -0.000450 -0.000606 -0.000009 df H 19.287214 23.039541 2.768087 0.000419 0.000097 -0.000736 df H 29.816860 29.713164 6.514562 -0.000061 -0.000074 -0.000003 df H 31.457288 30.273301 9.426650 0.000247 -0.000271 0.000032 df H 28.065495 30.366121 9.364465 0.000244 -0.000035 0.000050 df H 28.382523 30.280895 18.277099 0.000185 -0.000131 0.000161 df H 31.755686 29.920011 18.054596 0.000194 -0.000301 0.000039 df H 30.185876 29.300363 20.991434 0.000486 -0.000200 -0.000007 df H 21.466119 19.727196 24.525607 0.000036 0.000072 -0.000062 df H 24.331755 21.426323 25.173389 0.000003 0.000018 -0.000058 df H 24.223253 19.170586 22.627958 0.000119 0.000039 -0.000075 df H 31.079517 21.418269 21.736405 0.000072 0.000041 -0.000016 df H 32.073136 18.305300 22.671406 -0.000059 0.000038 0.000001 df H 28.770924 19.089848 22.591918 0.000007 0.000068 -0.000036 df H 25.281068 8.085839 21.749781 0.000043 0.000075 -0.000006 df H 26.362309 11.139643 22.700079 -0.000145 0.000054 0.000062 df H 28.571914 8.590862 22.451629 0.000156 0.000242 0.000031 df H 26.451742 7.059151 5.893304 0.000114 0.000015 -0.000042 df H 29.179288 8.803762 4.847586 -0.000025 0.000239 -0.000080 df H 26.102320 10.233529 4.787163 -0.000077 -0.000017 0.000006 df H 30.389774 21.217785 4.798149 0.000100 0.000016 -0.000017 df H 28.063220 18.776089 4.484332 -0.000036 0.000131 0.000034 df H 31.330707 18.095840 3.851148 -0.000051 0.000072 -0.000011 df H 24.279547 14.999957 5.843053 0.000013 -0.000110 0.000045 df H 22.853626 16.909322 3.432503 -0.000054 -0.000010 0.000024 df H 23.914580 13.768106 2.689664 -0.000012 0.000060 0.000004 df H 16.722444 4.806863 7.944624 0.000043 0.000046 -0.000173 df H 18.690558 2.047390 8.166743 -0.000032 0.000019 -0.000045 df H 18.670353 3.871693 5.311989 0.000156 -0.000100 -0.000118 df H 24.923979 5.382798 17.571870 -0.000096 -0.000073 0.000054 df H 23.684144 2.252327 17.175022 -0.000046 -0.000026 -0.000146 df H 23.456611 3.767374 20.195600 -0.000119 -0.000150 -0.000037 df H 23.462458 14.310402 21.824921 -0.000045 -0.000033 0.000104 df H 22.346259 12.332530 24.370226 -0.000066 0.000095 0.000182 df H 21.418586 15.575865 24.223215 -0.000128 -0.000045 0.000110 df binding energy -20.8088964Ha -566.23912eV -13058.040kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5349336Ha Electrostatic = 4.4808018Ha Exchange-correlation = 7.3356660Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3963529Ha ===================== Total DFT-D energy = -18978.9913064Ha Total Energy Binding E Time Iter Ef -18978.991306Ha -20.8088964Ha 36.2m 15 Df binding energy extrapolated to T=0K -20.8088964 Ha -566.23912 eV Evaluating last optimization step: Predicted energy change = -0.000185 Ha Actual energy change = -0.000333 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.105624 10.433958 9.409150 2 S 7.092458 11.113487 11.494666 3 Au 8.721509 10.933626 4.513219 4 S 7.459867 10.945979 2.463404 5 Au 9.522385 12.796653 7.042616 6 Au 11.674750 14.070683 8.463041 7 Au 7.249886 13.401695 5.364751 8 Au 7.665792 8.169235 6.943774 9 Au 5.506793 9.315595 8.442322 10 Au 8.332220 5.862464 5.427251 11 Au 12.296895 11.723501 7.135708 12 Au 14.210259 10.584302 8.654076 13 Au 11.759262 13.968408 5.648657 14 Au 14.345883 10.472742 5.736548 15 Au 7.178861 11.052396 6.871803 16 S 3.878896 8.171278 9.805856 17 S 16.215911 9.730127 4.416354 18 Au 12.606059 8.793317 7.162453 19 Au 10.830327 11.108092 9.450239 20 S 11.676632 12.237201 11.422777 21 Au 11.488770 10.719381 4.655543 22 S 12.273688 11.673630 2.563346 23 Au 12.658420 6.327727 8.559393 24 S 11.497842 16.157179 4.675108 25 S 11.149984 16.138069 9.574755 26 Au 10.449377 6.887434 6.993972 27 S 14.554264 5.353211 9.687513 28 Au 12.811796 6.336064 5.734205 29 S 14.765471 5.273669 4.799221 30 S 16.194543 9.757229 9.715166 31 Au 8.343824 5.759164 8.259185 32 S 6.698918 4.446482 9.419734 33 S 6.894688 4.693805 3.882576 34 S 6.947438 15.308905 3.909026 35 Au 10.007951 8.405464 9.373553 36 S 10.069679 6.914581 11.288889 37 Au 9.909833 8.373375 4.644622 38 S 10.534279 7.284867 2.573763 39 Au 6.941863 13.458684 8.164073 40 Au 5.441592 9.427471 5.644088 41 S 3.767952 8.126459 4.515616 42 S 6.517095 15.669483 8.988944 43 Au 5.324440 6.325945 9.596495 44 Au 5.344231 6.436426 4.162016 45 Au 8.829146 15.870708 9.345214 46 Au 9.226148 15.725767 4.292919 47 Au 15.365440 7.566819 9.694729 48 Au 15.466806 7.513003 4.596025 49 Au 10.837265 5.253080 3.720076 50 S 11.226889 3.077617 4.523702 51 Au 10.917986 3.145711 6.841309 52 Au 10.579741 4.945402 10.095633 53 S 10.738081 2.792073 9.148688 54 Au 13.832892 12.887569 3.862652 55 S 15.758272 13.791631 4.889010 56 Au 15.504004 13.703423 7.220695 57 Au 13.650427 13.000283 10.396894 58 S 15.738068 13.676290 9.558614 59 Au 5.512435 11.627860 3.602538 60 S 3.424712 12.334133 4.438290 61 Au 3.600284 12.410392 6.778324 62 Au 5.314257 11.898585 10.152884 63 S 3.369267 12.711241 9.095372 64 Au 9.943509 9.911479 6.981997 65 C 3.353462 8.798616 2.860286 66 C 7.538220 4.958451 2.181401 67 C 4.111007 8.686535 11.557925 68 C 7.229198 4.124588 11.148481 69 C 2.045918 11.528824 9.574438 70 C 3.267447 14.092147 3.941613 71 C 7.228135 9.170770 2.054719 72 C 8.030964 12.612734 11.986291 73 C 5.737060 15.606343 10.651337 74 C 11.446022 15.966035 11.380202 75 C 12.215996 16.266009 2.988705 76 C 6.906146 14.692974 2.175978 77 C 10.923653 12.800589 2.030518 78 C 15.743104 15.590658 4.536075 79 C 15.885870 15.449008 10.015715 80 C 12.252203 10.896216 12.534069 81 C 16.196901 10.265721 11.479678 82 C 14.210521 4.991474 11.455667 83 C 14.469200 4.724782 3.071295 84 C 15.884396 10.155457 2.658816 85 C 12.213102 7.926584 2.197259 86 C 9.802973 2.094751 3.905088 87 C 12.398411 2.152761 9.601355 88 C 11.579132 7.356609 12.222698 89 H 2.842767 8.007178 2.297267 90 H 4.243616 9.135534 2.319151 91 H 2.678218 9.648108 3.017141 92 H 6.750050 4.660005 1.478029 93 H 8.420505 4.319012 2.049838 94 H 7.820153 6.002546 2.011149 95 H 5.171321 8.772659 11.816148 96 H 3.628228 7.933265 12.193584 97 H 3.622879 9.660289 11.691344 98 H 7.999527 3.343243 11.115489 99 H 6.353007 3.764081 11.702601 100 H 7.632924 5.023505 11.625574 101 H 1.874107 11.637082 10.652784 102 H 2.328902 10.497506 9.333365 103 H 1.138974 11.807462 9.024013 104 H 2.341326 14.479043 4.386017 105 H 3.191684 14.124484 2.847013 106 H 4.124314 14.684342 4.282595 107 H 6.933856 8.588879 2.936708 108 H 8.186939 8.802301 1.668329 109 H 6.456934 9.102107 1.276742 110 H 8.232347 13.262855 11.127083 111 H 8.985553 12.281357 12.413203 112 H 7.446316 13.144503 12.748404 113 H 6.210233 14.857972 11.294613 114 H 4.681316 15.347805 10.501778 115 H 5.824086 16.603311 11.102294 116 H 11.014945 16.847240 11.872259 117 H 12.531998 15.939633 11.537572 118 H 10.998257 15.049295 11.778295 119 H 11.812061 17.166137 2.507774 120 H 11.984397 15.381802 2.389451 121 H 13.303458 16.360278 3.091819 122 H 5.914044 14.256547 2.001024 123 H 7.670881 13.930121 1.998122 124 H 7.064645 15.549733 1.509245 125 H 11.357466 13.566722 1.376633 126 H 10.421278 13.261752 2.889182 127 H 10.206354 12.192000 1.464809 128 H 15.778403 15.723529 3.447358 129 H 16.646480 16.019941 4.988369 130 H 14.851621 16.069059 4.955462 131 H 15.019384 16.023959 9.671824 132 H 16.804385 15.832988 9.554081 133 H 15.973677 15.505085 11.108188 134 H 11.359381 10.439182 12.978393 135 H 12.875810 11.338322 13.321184 136 H 12.818394 10.144637 11.974200 137 H 16.446572 11.334060 11.502410 138 H 16.972373 9.686747 11.997191 139 H 15.224917 10.101912 11.955128 140 H 13.378165 4.278842 11.509488 141 H 13.950333 5.894845 12.012365 142 H 15.119606 4.546088 11.880891 143 H 13.997659 3.735542 3.118602 144 H 15.441014 4.658750 2.565232 145 H 13.812753 5.415351 2.533257 146 H 16.081576 11.227968 2.539071 147 H 14.850417 9.935878 2.373006 148 H 16.579496 9.575906 2.037940 149 H 12.848183 7.937635 3.092010 150 H 12.093618 8.948028 1.816403 151 H 12.655051 7.285768 1.423309 152 H 8.849136 2.543682 4.204114 153 H 9.890618 1.083432 4.321654 154 H 9.879925 2.048812 2.810984 155 H 13.189201 2.848454 9.298633 156 H 12.533109 1.191880 9.088630 157 H 12.412704 1.993608 10.687052 158 H 12.415798 7.572738 11.549251 159 H 11.825131 6.526094 12.896168 160 H 11.334227 8.242393 12.818373 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000588 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.203294 Norm of Displacement of Cartesian Coordinates: 0.490244 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 78 -18978.9913064 -0.0003329 0.001111 0.102046 Step 78 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.332892E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.111092E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.102046E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.593993Ha -20.4115826Ha 1.48E-02 36.2m 1 Ef -18978.588472Ha -20.4060622Ha 1.16E-02 36.3m 2 Ef -18978.596449Ha -20.4140387Ha 2.54E-03 36.3m 3 Ef -18978.595752Ha -20.4133417Ha 1.20E-03 36.3m 4 Ef -18978.595642Ha -20.4132322Ha 7.90E-04 36.3m 5 Ef -18978.595604Ha -20.4131938Ha 4.77E-04 36.3m 6 Ef -18978.595613Ha -20.4132025Ha 9.20E-05 36.4m 7 Ef -18978.595629Ha -20.4132186Ha 4.61E-05 36.4m 8 Ef -18978.595637Ha -20.4132273Ha 2.30E-05 36.4m 9 Ef -18978.595639Ha -20.4132291Ha 1.28E-05 36.4m 10 Ef -18978.595640Ha -20.4132299Ha 6.96E-06 36.4m 11 Ef -18978.595640Ha -20.4132296Ha 3.16E-06 36.5m 12 Ef -18978.595639Ha -20.4132294Ha 1.79E-06 36.5m 13 Ef -18978.595639Ha -20.4132293Ha 1.03E-06 36.5m 14 Ef -18978.595639Ha -20.4132293Ha 5.52E-07 36.5m 15 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: -0.12085Ha -3.288eV 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 15.323542 19.730053 17.778242 -0.001990 0.002560 -0.002040 df S 13.397475 21.013538 21.715725 0.000877 -0.001993 0.001029 df Au 16.484898 20.680646 8.530175 -0.002102 -0.000333 -0.001599 df S 14.095272 20.735988 4.640510 0.000560 0.000059 0.000672 df Au 17.998920 24.184983 13.304812 -0.000533 0.000915 0.001650 df Au 22.062562 26.595825 15.986905 0.003229 0.001387 0.000828 df Au 13.726739 25.307087 10.108841 -0.000783 0.000834 -0.000142 df Au 14.476957 15.449554 13.119530 -0.000201 -0.001764 0.000871 df Au 10.406150 17.618570 15.962119 -0.004305 -0.003464 0.001063 df Au 15.722812 11.079902 10.246336 -0.004804 -0.003315 -0.000321 df Au 23.239938 22.160343 13.474919 -0.001617 -0.005330 -0.000727 df Au 26.854072 19.995806 16.348672 -0.001605 0.003290 0.002202 df Au 22.224623 26.392202 10.669935 0.001171 -0.000575 -0.000830 df Au 27.104996 19.785168 10.825325 0.001430 0.000211 0.000124 df Au 13.566537 20.901113 12.983316 0.003066 0.000518 -0.001700 df S 7.357404 15.458504 18.571293 -0.000567 0.000472 -0.000333 df S 30.636436 18.383423 8.321668 -0.000220 0.000039 -0.000341 df Au 23.816179 16.616268 13.527551 0.001430 0.001674 0.000866 df Au 20.458984 20.981191 17.858032 0.002130 -0.001564 -0.000068 df S 22.063921 23.105899 21.585827 -0.001480 -0.000359 -0.000328 df Au 21.716171 20.260049 8.796363 0.000306 0.003030 0.000348 df S 23.219076 22.067391 4.837088 -0.001392 -0.001371 -0.000318 df Au 23.910708 11.956055 16.169144 0.000986 -0.000466 0.000272 df S 21.733077 30.534785 8.828752 -0.000982 -0.000454 0.000378 df S 21.074939 30.509209 18.076552 -0.001289 -0.000468 -0.000811 df Au 19.733404 13.019690 13.213352 -0.000633 0.000996 0.002417 df S 27.497050 10.103813 18.299061 -0.000733 0.000363 0.000355 df Au 24.194899 11.971226 10.828624 -0.001290 0.000478 -0.000758 df S 27.886048 9.967171 9.055370 0.000023 -0.000223 0.000283 df S 30.586716 18.423141 18.372248 -0.000144 -0.001209 -0.000582 df Au 15.750453 10.903089 15.612244 0.004338 0.002127 -0.001296 df S 12.666811 8.392103 17.814667 0.000389 0.000708 0.000670 df S 13.012619 8.860214 7.327994 0.000288 0.000048 0.000399 df S 13.146932 28.895752 7.350987 0.000099 -0.000464 -0.000287 df Au 18.912042 15.888957 17.711129 -0.002003 0.001646 -0.000537 df S 19.031022 13.089078 21.337381 0.000816 -0.000633 -0.000141 df Au 18.696983 15.826489 8.764756 0.001977 -0.000131 -0.000270 df S 19.895589 13.780110 4.850504 0.000314 0.000539 0.000255 df Au 13.135289 25.424767 15.434634 -0.002879 -0.000216 0.001569 df Au 10.270981 17.819596 10.660971 0.002806 0.004235 0.002787 df S 7.107215 15.347002 8.532706 0.001104 0.000259 -0.001224 df S 12.321610 29.603472 16.980568 0.001100 -0.000209 -0.000714 df Au 10.068196 11.954667 18.166388 -0.000095 -0.000086 0.000367 df Au 10.089507 12.156735 7.851776 -0.000408 -0.000247 -0.000680 df Au 16.689277 29.981645 17.671110 -0.000204 0.001248 0.000560 df Au 17.456580 29.648478 8.098739 -0.000145 -0.000176 -0.000136 df Au 29.030981 14.282428 18.326678 0.001049 -0.000298 -0.001561 df Au 29.210145 14.197519 8.663787 -0.000031 0.000202 0.000344 df Au 20.459238 9.952909 7.035132 -0.001583 -0.000078 -0.000221 df S 21.188374 5.839230 8.561241 0.000816 0.000393 -0.000099 df Au 20.622153 5.950498 12.946242 0.000046 -0.000144 0.000058 df Au 19.993137 9.362497 19.094795 -0.000171 0.000210 -0.000394 df S 20.292512 5.289327 17.311298 0.000220 0.000047 0.000539 df Au 26.156995 24.370458 7.287150 0.000472 -0.000285 -0.000102 df S 29.781724 26.095965 9.231813 0.000167 -0.000707 -0.000060 df Au 29.292241 25.908062 13.634492 -0.000136 0.001171 0.000025 df Au 25.798583 24.556336 19.648028 -0.000038 0.002559 0.001345 df S 29.736057 25.850479 18.052728 0.000317 -0.002258 -0.000693 df Au 10.417813 21.992326 6.810900 0.000167 0.000749 0.000118 df S 6.472377 23.297365 8.408139 -0.000091 -0.000194 0.000046 df Au 6.819660 23.430039 12.820063 -0.000136 -0.000121 -0.000037 df Au 10.024131 22.485941 19.189851 -0.000227 0.000407 -0.000036 df S 6.349483 24.007958 17.181156 -0.000207 -0.000262 -0.000225 df Au 18.785154 18.737899 13.190149 0.001003 -0.003887 -0.003903 df C 6.353403 16.624661 5.398997 0.000326 0.000039 0.000140 df C 14.229393 9.358563 4.113160 -0.000273 -0.000131 0.000063 df C 7.846827 16.411913 21.876894 0.000186 -0.000359 -0.000318 df C 13.685214 7.773300 21.078287 0.000111 -0.000043 0.000277 df C 3.864734 21.759763 18.083380 0.000354 -0.000202 -0.000046 df C 6.186296 26.635546 7.506911 -0.000134 0.000048 -0.000100 df C 13.698171 17.377810 3.872583 0.000198 0.000733 0.000187 df C 15.174910 23.841602 22.661855 0.000323 -0.000004 0.000589 df C 10.816298 29.466016 20.105295 0.000050 -0.000403 0.000057 df C 21.656592 30.182499 21.483527 -0.000336 -0.000267 -0.000193 df C 23.100526 30.752988 5.644246 0.000413 0.000626 0.000120 df C 13.067386 27.745894 4.074322 0.000208 -0.000052 0.000032 df C 20.674022 24.187216 3.817103 -0.000189 0.000068 0.000108 df C 29.740298 29.498348 8.569494 -0.000080 0.000078 -0.000093 df C 30.004322 29.198566 18.935675 0.000209 -0.000157 0.000056 df C 23.117695 20.572388 23.696757 0.000233 -0.000222 -0.000157 df C 30.553981 19.391443 21.706097 -0.000061 -0.000039 0.000008 df C 26.826167 9.418566 21.639693 -0.000005 0.000382 0.000189 df C 27.304414 8.917543 5.795649 -0.000069 0.000146 -0.000201 df C 30.016191 19.186604 5.001443 0.000221 0.000056 0.000025 df C 23.079521 14.982967 4.182230 -0.000153 -0.000487 0.000140 df C 18.513791 3.969982 7.377568 0.000042 -0.000138 -0.000338 df C 23.431057 4.085408 18.165739 -0.000115 -0.000334 -0.000133 df C 21.893068 13.901956 23.104031 -0.000421 0.000073 0.000671 df H 5.397973 15.132229 4.321314 -0.000043 -0.000064 -0.000037 df H 8.047539 17.256817 4.395940 -0.000232 -0.000209 0.000126 df H 5.074267 18.230957 5.680505 -0.000133 0.000044 -0.000098 df H 12.744639 8.781358 2.785200 0.000078 -0.000007 0.000068 df H 15.902570 8.157860 3.865134 -0.000055 -0.000070 -0.000122 df H 14.754527 11.333653 3.786095 0.000223 0.000149 -0.000021 df H 9.857417 16.551128 22.343561 0.000063 0.000142 0.000008 df H 6.930251 14.996323 23.084616 -0.000019 0.000043 0.000102 df H 6.948295 18.261034 22.151710 -0.000052 -0.000157 0.000167 df H 15.144834 6.302127 21.002457 -0.000123 0.000002 0.000076 df H 12.036069 7.076554 22.124728 0.000124 -0.000085 -0.000079 df H 14.445036 9.471995 21.982411 0.000159 0.000086 -0.000047 df H 3.538886 21.959662 20.121153 -0.000220 0.000156 -0.000093 df H 4.404037 19.814208 17.623558 -0.000109 0.000170 0.000100 df H 2.144943 22.280694 17.050388 0.000099 -0.000188 0.000088 df H 4.436819 27.356897 8.355836 -0.000054 -0.000194 0.000327 df H 6.052594 26.719903 5.439321 0.000017 -0.000187 0.000077 df H 7.808300 27.740676 8.168651 -0.000022 0.000041 0.000001 df H 13.157077 16.273169 5.541633 0.000196 -0.000200 0.000102 df H 15.517894 16.692119 3.150868 -0.000010 -0.000293 -0.000011 df H 12.245281 17.213617 2.400937 -0.000106 -0.000346 -0.000051 df H 15.556819 25.075869 21.041459 -0.000085 0.000136 -0.000212 df H 16.976367 23.209255 23.467512 -0.000050 0.000015 -0.000096 df H 14.063534 24.842488 24.099043 -0.000084 -0.000009 -0.000153 df H 11.701775 28.050023 21.324078 -0.000146 0.000031 -0.000129 df H 8.825663 28.973872 19.800730 0.000049 0.000208 0.000034 df H 10.958766 31.346426 20.970164 -0.000120 -0.000016 0.000051 df H 20.845381 31.845365 22.421434 -0.000021 0.000143 0.000011 df H 23.710729 30.139482 21.771292 -0.000009 0.000136 0.000024 df H 20.820179 28.447288 22.239176 0.000074 0.000108 -0.000071 df H 22.321025 32.445895 4.735656 -0.000231 -0.000266 -0.000028 df H 22.663786 29.082103 4.508821 -0.000292 -0.000101 -0.000125 df H 25.154106 30.939729 5.840610 0.000022 0.000094 0.000009 df H 11.192819 26.920962 3.739808 -0.000151 0.000022 -0.000058 df H 14.513371 26.306762 3.733043 -0.000136 -0.000070 0.000172 df H 13.362891 29.371123 2.820373 -0.000086 0.000071 -0.000134 df H 21.485292 25.595332 2.530656 0.000200 0.000316 0.000499 df H 19.762683 25.114957 5.429932 0.000021 -0.000479 -0.000319 df H 19.286270 23.025517 2.805782 0.000606 0.000268 -0.000476 df H 29.826248 29.745288 6.512575 0.000389 -0.000245 0.000044 df H 31.439446 30.317866 9.432445 0.000313 -0.000132 -0.000159 df H 28.047512 30.394108 9.352815 0.000404 -0.000107 0.000188 df H 28.365776 30.281045 18.282391 0.000261 -0.000190 0.000186 df H 31.740087 29.939327 18.074580 0.000262 0.000027 -0.000101 df H 30.153563 29.293590 21.002147 0.000250 -0.000197 0.000147 df H 21.416301 19.728162 24.530236 -0.000183 -0.000056 0.000027 df H 24.293809 21.401933 25.189577 -0.000052 0.000104 0.000003 df H 24.176886 19.135010 22.653553 -0.000234 0.000103 0.000181 df H 31.017312 21.412489 21.748297 -0.000018 0.000122 -0.000020 df H 32.013430 18.305059 22.701513 -0.000083 0.000063 -0.000043 df H 28.708847 19.079987 22.587366 -0.000069 0.000203 0.000038 df H 25.245293 8.080015 21.733131 0.000076 -0.000321 0.000084 df H 26.342764 11.129840 22.687336 -0.000034 0.000071 -0.000161 df H 28.531885 8.561676 22.451704 -0.000150 0.000067 0.000032 df H 26.405366 7.052707 5.901654 0.000149 0.000005 -0.000020 df H 29.136328 8.776996 4.832325 0.000046 0.000128 -0.000049 df H 26.063976 10.222914 4.779555 -0.000147 -0.000041 0.000036 df H 30.382946 21.214373 4.774240 -0.000028 0.000048 -0.000038 df H 28.064086 18.767111 4.457098 -0.000103 0.000095 0.000011 df H 31.333179 18.091770 3.831573 -0.000091 -0.000052 0.000023 df H 24.256322 15.007672 5.889194 0.000052 0.000202 0.000020 df H 22.870078 16.915916 3.462300 0.000040 0.000296 0.000190 df H 23.938044 13.773923 2.731679 0.000165 0.000147 -0.000007 df H 16.705937 4.804757 7.946018 0.000081 0.000178 -0.000164 df H 18.693563 2.056385 8.155684 0.000078 -0.000023 0.000123 df H 18.662217 3.900274 5.310000 0.000130 0.000121 -0.000030 df H 24.925844 5.397265 17.585323 0.000159 0.000203 0.000107 df H 23.683806 2.262768 17.210824 -0.000063 0.000106 0.000067 df H 23.458809 3.799605 20.219515 -0.000268 0.000011 -0.000064 df H 23.474469 14.295880 21.824851 0.000297 0.000032 -0.000244 df H 22.347169 12.322666 24.367929 0.000022 -0.000075 -0.000031 df H 21.456436 15.581168 24.231554 0.000293 0.000163 -0.000067 df binding energy -20.8096305Ha -566.25910eV -13058.501kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5614206Ha Electrostatic = 4.5065518Ha Exchange-correlation = 7.3357171Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3964012Ha ===================== Total DFT-D energy = -18978.9920406Ha Total Energy Binding E Time Iter Ef -18978.992041Ha -20.8096305Ha 36.6m 16 Df binding energy extrapolated to T=0K -20.8096305 Ha -566.25910 eV Evaluating last optimization step: Predicted energy change = -0.000588 Ha Actual energy change = -0.000734 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.108869 10.440695 9.407841 2 S 7.089639 11.119886 11.491467 3 Au 8.723432 10.943727 4.513974 4 S 7.458897 10.973013 2.455652 5 Au 9.524618 12.798142 7.040603 6 Au 11.675005 14.073904 8.459906 7 Au 7.263877 13.391934 5.349369 8 Au 7.660876 8.175552 6.942556 9 Au 5.506697 9.323346 8.446790 10 Au 8.320154 5.863232 5.422128 11 Au 12.298045 11.726748 7.130620 12 Au 14.210563 10.581325 8.651345 13 Au 11.760764 13.966152 5.646287 14 Au 14.343346 10.469860 5.728515 15 Au 7.179102 11.060393 6.870475 16 S 3.893370 8.180288 9.827505 17 S 16.212104 9.728089 4.403637 18 Au 12.602979 8.792950 7.158472 19 Au 10.826428 11.102768 9.450063 20 S 11.675724 12.227115 11.422728 21 Au 11.491703 10.721156 4.654835 22 S 12.287006 11.677560 2.559677 23 Au 12.653002 6.326872 8.556342 24 S 11.500649 16.158312 4.671974 25 S 11.152377 16.144778 9.565700 26 Au 10.442468 6.889723 6.992205 27 S 14.550812 5.346708 9.683446 28 Au 12.803389 6.334900 5.730261 29 S 14.756661 5.274400 4.791896 30 S 16.185793 9.749106 9.722175 31 Au 8.334781 5.769666 8.261644 32 S 6.702988 4.440910 9.427116 33 S 6.885981 4.688623 3.877807 34 S 6.957057 15.290974 3.889975 35 Au 10.007822 8.408074 9.372326 36 S 10.070783 6.926442 11.291256 37 Au 9.894018 8.375018 4.638109 38 S 10.528292 7.292120 2.566776 39 Au 6.950895 13.454207 8.167656 40 Au 5.435169 9.429724 5.641543 41 S 3.760976 8.121284 4.515314 42 S 6.520315 15.665483 8.985730 43 Au 5.327860 6.326138 9.613239 44 Au 5.339137 6.433067 4.154981 45 Au 8.831585 15.865603 9.351149 46 Au 9.237624 15.689299 4.285668 47 Au 15.362534 7.557935 9.698061 48 Au 15.457343 7.513003 4.584678 49 Au 10.826563 5.266853 3.722832 50 S 11.212405 3.089987 4.530414 51 Au 10.912773 3.148868 6.850856 52 Au 10.579913 4.954420 10.104530 53 S 10.738335 2.798991 9.160744 54 Au 13.841685 12.896291 3.856194 55 S 15.759810 13.809390 4.885265 56 Au 15.500786 13.709956 7.215062 57 Au 13.652022 12.994653 10.397289 58 S 15.735644 13.679485 9.553092 59 Au 5.512869 11.637838 3.604173 60 S 3.425034 12.328435 4.449395 61 Au 3.608809 12.398643 6.784085 62 Au 5.304541 11.899047 10.154832 63 S 3.360002 12.704464 9.091876 64 Au 9.940675 9.915669 6.979926 65 C 3.362076 8.797392 2.857026 66 C 7.529871 4.952338 2.176591 67 C 4.152362 8.684810 11.576754 68 C 7.241903 4.113453 11.154149 69 C 2.045129 11.514771 9.569313 70 C 3.273647 14.094924 3.972486 71 C 7.248760 9.195941 2.049283 72 C 8.030216 12.616433 11.992137 73 C 5.723738 15.592744 10.639264 74 C 11.460175 15.971891 11.368593 75 C 12.224272 16.273780 2.986806 76 C 6.914963 14.682495 2.156038 77 C 10.940221 12.799324 2.019924 78 C 15.737888 15.609853 4.534781 79 C 15.877603 15.451216 10.020328 80 C 12.233357 10.886439 12.539784 81 C 16.168470 10.261510 11.486372 82 C 14.195796 4.984091 11.451232 83 C 14.448874 4.718961 3.066926 84 C 15.883884 10.153114 2.646650 85 C 12.213156 7.928645 2.213141 86 C 9.797076 2.100824 3.904041 87 C 12.399181 2.161905 9.612895 88 C 11.585312 7.356598 12.226127 89 H 2.856484 8.007631 2.286741 90 H 4.258574 9.131915 2.326231 91 H 2.685187 9.647407 3.005994 92 H 6.744173 4.646894 1.473864 93 H 8.415278 4.316954 2.045341 94 H 7.807759 5.997511 2.003515 95 H 5.216320 8.758480 11.823703 96 H 3.667331 7.935712 12.215853 97 H 3.676879 9.663323 11.722180 98 H 8.014301 3.334942 11.114022 99 H 6.369213 3.744751 11.707902 100 H 7.643984 5.012364 11.632591 101 H 1.872698 11.620553 10.647655 102 H 2.330516 10.485227 9.325985 103 H 1.135055 11.790436 9.022677 104 H 2.347864 14.476646 4.421718 105 H 3.202895 14.139564 2.878365 106 H 4.131974 14.679733 4.322664 107 H 6.962425 8.611390 2.932506 108 H 8.211716 8.833089 1.667368 109 H 6.479923 9.109054 1.270521 110 H 8.232314 13.269578 11.134661 111 H 8.983507 12.281809 12.418473 112 H 7.442102 13.146078 12.752664 113 H 6.192313 14.843433 11.284216 114 H 4.670340 15.332313 10.478095 115 H 5.799129 16.587814 11.096933 116 H 11.030901 16.851841 11.864912 117 H 12.547177 15.949127 11.520872 118 H 11.017564 15.053656 11.768465 119 H 11.811778 17.169628 2.506001 120 H 11.993159 15.389586 2.385966 121 H 13.310980 16.372599 3.090718 122 H 5.922985 14.245960 1.979021 123 H 7.680145 13.920939 1.975441 124 H 7.071337 15.542529 1.492477 125 H 11.369527 13.544466 1.339165 126 H 10.457962 13.290263 2.873397 127 H 10.205854 12.184579 1.484756 128 H 15.783371 15.740529 3.446306 129 H 16.637038 16.043524 4.991435 130 H 14.842104 16.083869 4.949296 131 H 15.010522 16.024039 9.674624 132 H 16.796131 15.843209 9.564656 133 H 15.956578 15.501500 11.113858 134 H 11.333019 10.439694 12.980842 135 H 12.855730 11.325415 13.329750 136 H 12.793857 10.125811 11.987744 137 H 16.413655 11.331001 11.508703 138 H 16.940778 9.686620 12.013123 139 H 15.192068 10.096694 11.952719 140 H 13.359234 4.275760 11.500677 141 H 13.939991 5.889658 12.005621 142 H 15.098423 4.530644 11.880930 143 H 13.973118 3.732132 3.123021 144 H 15.418281 4.644586 2.557156 145 H 13.792462 5.409733 2.529232 146 H 16.077963 11.226163 2.526419 147 H 14.850875 9.931127 2.358595 148 H 16.580804 9.573752 2.027581 149 H 12.835893 7.941718 3.116427 150 H 12.102324 8.951517 1.832170 151 H 12.667467 7.288846 1.445542 152 H 8.840401 2.542568 4.204852 153 H 9.892208 1.088192 4.315802 154 H 9.875620 2.063936 2.809931 155 H 13.190189 2.856110 9.305752 156 H 12.532931 1.197405 9.107576 157 H 12.413867 2.010665 10.699706 158 H 12.422154 7.565054 11.549214 159 H 11.825613 6.520874 12.894953 160 H 11.354257 8.245199 12.822786 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000142 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099406 Norm of Displacement of Cartesian Coordinates: 0.158898 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 79 -18978.9920406 -0.0007341 0.000956 0.031486 Step 79 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.734137E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.955700E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.314859E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.595676Ha -20.4132663Ha 1.48E-02 36.7m 1 Ef -18978.588699Ha -20.4062892Ha 1.16E-02 36.7m 2 Ef -18978.596675Ha -20.4142645Ha 2.51E-03 36.7m 3 Ef -18978.595986Ha -20.4135755Ha 1.21E-03 36.7m 4 Ef -18978.595884Ha -20.4134738Ha 8.41E-04 36.8m 5 Ef -18978.595844Ha -20.4134344Ha 5.67E-04 36.8m 6 Ef -18978.595843Ha -20.4134327Ha 8.98E-05 36.8m 7 Ef -18978.595861Ha -20.4134505Ha 4.24E-05 36.8m 8 Ef -18978.595867Ha -20.4134574Ha 2.13E-05 36.8m 9 Ef -18978.595869Ha -20.4134592Ha 1.19E-05 36.9m 10 Ef -18978.595870Ha -20.4134600Ha 6.30E-06 36.9m 11 Ef -18978.595870Ha -20.4134600Ha 2.62E-06 36.9m 12 Ef -18978.595870Ha -20.4134600Ha 1.43E-06 36.9m 13 Ef -18978.595870Ha -20.4134600Ha 8.41E-07 36.9m 14 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: -0.12087Ha -3.289eV 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 15.327200 19.733964 17.778613 -0.001711 0.002617 -0.002044 df S 13.394216 21.017221 21.713043 0.000768 -0.001993 0.000987 df Au 16.488883 20.686756 8.533637 -0.002047 -0.000168 -0.001036 df S 14.095317 20.751086 4.635601 0.000214 0.000056 0.000237 df Au 18.001341 24.185023 13.305762 -0.000726 0.000870 0.001606 df Au 22.062237 26.596363 15.989123 0.003179 0.001375 0.000910 df Au 13.737942 25.300329 10.103117 -0.000485 0.000517 -0.000347 df Au 14.475100 15.452815 13.119209 -0.000230 -0.001735 0.001005 df Au 10.405275 17.621635 15.961038 -0.004433 -0.003494 0.001044 df Au 15.718020 11.078539 10.244763 -0.004807 -0.003410 -0.000488 df Au 23.241994 22.163405 13.473859 -0.001789 -0.004983 -0.001121 df Au 26.854802 19.992479 16.349816 -0.001371 0.003240 0.002385 df Au 22.225614 26.391310 10.671265 0.001155 -0.000885 -0.000686 df Au 27.104964 19.783361 10.822651 0.001422 0.000173 0.000018 df Au 13.567910 20.906029 12.983680 0.003512 0.001490 -0.001499 df S 7.369524 15.460018 18.583036 -0.000534 0.000596 -0.000100 df S 30.636238 18.383387 8.315839 -0.000185 0.000023 -0.000482 df Au 23.815354 16.615378 13.527066 0.001444 0.001595 0.000881 df Au 20.457932 20.976542 17.859437 0.001689 -0.001803 0.000053 df S 22.068917 23.101337 21.583232 -0.001395 -0.000762 -0.000173 df Au 21.720626 20.258994 8.798520 0.000440 0.003121 0.000671 df S 23.228882 22.069632 4.836422 -0.001240 -0.001003 -0.000597 df Au 23.908457 11.954282 16.168679 0.000878 -0.000463 0.000224 df S 21.736033 30.537769 8.830664 -0.001189 -0.000160 0.000424 df S 21.074907 30.511259 18.075545 -0.001289 -0.000373 -0.000904 df Au 19.729826 13.020274 13.213469 -0.000636 0.000906 0.002587 df S 27.496851 10.096499 18.297623 -0.000538 0.000432 0.000277 df Au 24.191269 11.969607 10.828779 -0.001320 0.000462 -0.000775 df S 27.883542 9.968737 9.053585 0.000119 -0.000169 0.000300 df S 30.578933 18.415339 18.383178 -0.000283 -0.001296 -0.000641 df Au 15.744321 10.909941 15.613760 0.004298 0.002357 -0.001424 df S 12.671431 8.383714 17.817753 0.000566 0.000324 0.000637 df S 13.009622 8.856340 7.325928 0.000217 0.000035 0.000389 df S 13.151757 28.889658 7.351529 0.000124 -0.000612 -0.000400 df Au 18.913117 15.888567 17.712354 -0.001975 0.001639 -0.000413 df S 19.032917 13.096144 21.341141 0.000758 -0.000467 -0.000340 df Au 18.684588 15.826252 8.761191 0.001792 -0.000339 -0.000451 df S 19.893711 13.784878 4.845775 0.000328 0.000539 0.000175 df Au 13.143773 25.419218 15.438189 -0.002735 -0.000580 0.001570 df Au 10.268468 17.818227 10.659341 0.002570 0.004100 0.002559 df S 7.103199 15.342194 8.531821 0.000863 0.000088 -0.001078 df S 12.322721 29.599029 16.976122 0.001054 -0.000230 -0.000740 df Au 10.074425 11.951848 18.174367 -0.000275 0.000151 0.000385 df Au 10.086658 12.151892 7.850204 -0.000320 -0.000362 -0.000761 df Au 16.689411 29.975950 17.676815 -0.000180 0.001148 0.000659 df Au 17.463345 29.631150 8.104490 -0.000037 -0.000444 -0.000002 df Au 29.027129 14.274504 18.331571 0.001049 -0.000338 -0.001504 df Au 29.206410 14.198644 8.659003 -0.000079 0.000208 0.000405 df Au 20.454394 9.960291 7.034564 -0.001468 0.000199 -0.000308 df S 21.178354 5.845390 8.564185 0.000597 0.000321 -0.000130 df Au 20.618039 5.954585 12.950371 0.000163 -0.000188 0.000085 df Au 19.993237 9.368129 19.101129 -0.000108 0.000304 -0.000245 df S 20.293028 5.294595 17.316601 0.000197 0.000032 0.000589 df Au 26.161696 24.376763 7.284970 0.000452 -0.000264 -0.000127 df S 29.784057 26.106140 9.227945 0.000133 -0.000774 -0.000059 df Au 29.295938 25.911142 13.629305 -0.000134 0.001163 -0.000054 df Au 25.803189 24.554668 19.643339 0.000064 0.002649 0.001251 df S 29.739118 25.853623 18.047237 0.000364 -0.002228 -0.000779 df Au 10.417433 21.994913 6.810285 0.000175 0.000894 0.000127 df S 6.470452 23.288615 8.411293 -0.000139 -0.000584 0.000421 df Au 6.823666 23.424335 12.820015 -0.000012 -0.000088 0.000113 df Au 10.020895 22.488308 19.186640 -0.000316 0.000320 -0.000078 df S 6.347592 24.009941 17.175326 -0.000372 -0.000327 -0.000667 df Au 18.784153 18.740298 13.190600 0.000929 -0.003643 -0.003835 df C 6.360346 16.623697 5.396286 0.000363 0.000154 0.000132 df C 14.228636 9.357581 4.112427 -0.000259 -0.000050 0.000079 df C 7.868875 16.416501 21.884953 0.000299 -0.000492 -0.000471 df C 13.691812 7.760402 21.080853 0.000167 -0.000022 0.000490 df C 3.864114 21.763333 18.081330 0.000581 -0.000152 -0.000072 df C 6.187252 26.629312 7.510599 -0.000170 0.000292 -0.000093 df C 13.702274 17.395467 3.858348 0.000177 0.000890 0.000102 df C 15.172760 23.843737 22.663718 0.000471 0.000022 0.000734 df C 10.804883 29.466188 20.094468 0.000093 -0.000457 -0.000043 df C 21.664674 30.185380 21.481175 -0.000347 -0.000285 -0.000267 df C 23.101890 30.749202 5.643993 0.000781 0.000666 0.000165 df C 13.065225 27.748931 4.073101 0.000215 -0.000001 0.000153 df C 20.679833 24.180568 3.814746 0.000111 -0.000268 -0.000049 df C 29.731577 29.510136 8.573383 -0.000254 0.000194 -0.000099 df C 30.001519 29.202756 18.929227 0.000368 -0.000130 0.000142 df C 23.116053 20.572506 23.699972 0.000174 0.000008 -0.000252 df C 30.535890 19.380326 21.718355 -0.000065 -0.000050 0.000090 df C 26.826653 9.406866 21.638588 -0.000089 0.000419 0.000366 df C 27.296265 8.911931 5.796743 -0.000094 0.000143 -0.000331 df C 30.015457 19.188084 4.996759 0.000297 0.000057 0.000125 df C 23.079694 14.986634 4.187741 -0.000189 -0.000661 0.000156 df C 18.507605 3.971642 7.380720 0.000117 -0.000258 -0.000348 df C 23.433776 4.091540 18.163732 -0.000131 -0.000302 -0.000227 df C 21.898118 13.901364 23.107629 -0.000324 0.000039 0.000866 df H 5.408085 15.133176 4.313091 -0.000031 -0.000060 -0.000062 df H 8.058819 17.255500 4.400206 -0.000184 -0.000227 0.000101 df H 5.080645 18.230020 5.674882 -0.000155 0.000016 -0.000104 df H 12.747413 8.775048 2.782899 0.000087 -0.000036 0.000069 df H 15.905863 8.161979 3.866502 -0.000054 -0.000085 -0.000139 df H 14.748168 11.334112 3.785687 0.000207 0.000121 -0.000004 df H 9.880636 16.551292 22.347607 0.000045 0.000149 0.000008 df H 6.950490 15.005282 23.096518 -0.000061 0.000064 0.000105 df H 6.975436 18.268601 22.158824 -0.000091 -0.000088 0.000165 df H 15.154192 6.292297 21.000873 -0.000141 -0.000012 0.000050 df H 12.043915 7.057379 22.125016 0.000115 -0.000132 -0.000098 df H 14.447946 9.458928 21.988028 0.000146 0.000069 -0.000073 df H 3.543277 21.961949 20.120072 -0.000239 0.000175 -0.000100 df H 4.400083 19.817340 17.619200 -0.000122 0.000146 0.000096 df H 2.141550 22.287119 17.053905 0.000039 -0.000135 0.000097 df H 4.437273 27.352352 8.356620 -0.000009 -0.000181 0.000270 df H 6.058114 26.714631 5.442815 0.000065 -0.000155 0.000082 df H 7.809754 27.731662 8.175313 -0.000035 0.000007 -0.000032 df H 13.158961 16.285968 5.523485 0.000218 -0.000202 0.000082 df H 15.523842 16.711802 3.139534 -0.000015 -0.000298 0.000042 df H 12.252449 17.233276 2.383593 -0.000084 -0.000347 -0.000006 df H 15.557413 25.078722 21.044490 -0.000101 0.000135 -0.000189 df H 16.972545 23.209240 23.471039 -0.000082 0.000010 -0.000142 df H 14.059324 24.844974 24.098995 -0.000116 0.000012 -0.000204 df H 11.687179 28.054299 21.320342 -0.000138 0.000049 -0.000118 df H 8.816011 28.970768 19.783027 0.000014 0.000231 0.000032 df H 10.939670 31.348730 20.956134 -0.000169 0.000010 0.000072 df H 20.854470 31.847482 22.421280 0.000009 0.000138 0.000025 df H 23.719426 30.144348 21.765312 -0.000001 0.000166 0.000061 df H 20.831227 28.449439 22.238685 0.000068 0.000088 -0.000063 df H 22.321106 32.440163 4.732757 -0.000327 -0.000315 -0.000069 df H 22.660793 29.077117 4.511793 -0.000359 -0.000064 -0.000174 df H 25.155545 30.933713 5.837603 -0.000052 0.000038 0.000007 df H 11.190531 26.923416 3.740384 -0.000171 0.000013 -0.000063 df H 14.511420 26.312058 3.723270 -0.000139 -0.000073 0.000146 df H 13.356003 29.378455 2.823702 -0.000125 0.000067 -0.000086 df H 21.479344 25.568742 2.499296 0.000157 0.000365 0.000495 df H 19.787934 25.135132 5.423612 0.000000 -0.000294 -0.000198 df H 19.275413 23.009776 2.837268 0.000504 0.000197 -0.000389 df H 29.821196 29.760956 6.517156 0.000465 -0.000277 0.000062 df H 31.426919 30.333020 9.440642 0.000340 -0.000158 -0.000156 df H 28.034507 30.398285 9.356003 0.000417 -0.000146 0.000198 df H 28.364478 30.283071 18.268184 0.000228 -0.000171 0.000155 df H 31.739597 29.943969 18.073420 0.000216 0.000010 -0.000131 df H 30.141046 29.299262 20.996167 0.000166 -0.000204 0.000135 df H 21.412120 19.734246 24.534599 -0.000191 -0.000040 0.000033 df H 24.292761 21.402258 25.192241 -0.000075 0.000081 0.000039 df H 24.171995 19.129382 22.661450 -0.000258 0.000081 0.000160 df H 30.995568 21.402113 21.763728 -0.000029 0.000112 -0.000027 df H 31.994494 18.295390 22.716808 -0.000060 0.000054 -0.000018 df H 28.688723 19.065093 22.593992 -0.000078 0.000201 0.000020 df H 25.242022 8.073016 21.730536 0.000129 -0.000308 0.000062 df H 26.349739 11.117774 22.689592 -0.000002 0.000033 -0.000187 df H 28.530593 8.542910 22.446904 -0.000140 0.000018 0.000036 df H 26.392582 7.049635 5.909896 0.000143 -0.000017 0.000002 df H 29.127150 8.763402 4.832690 0.000043 0.000108 -0.000030 df H 26.058057 10.217638 4.778515 -0.000153 -0.000051 0.000062 df H 30.378421 21.216703 4.770928 -0.000058 0.000055 -0.000037 df H 28.064231 18.765781 4.451379 -0.000098 0.000092 -0.000003 df H 31.334089 18.096049 3.826080 -0.000110 -0.000073 0.000012 df H 24.250328 15.013674 5.898775 0.000031 0.000266 0.000020 df H 22.873491 16.919249 3.465805 0.000067 0.000317 0.000211 df H 23.943625 13.776892 2.741111 0.000166 0.000171 0.000001 df H 16.698326 4.800795 7.952808 0.000086 0.000171 -0.000148 df H 18.693611 2.057541 8.155597 0.000085 0.000021 0.000109 df H 18.653477 3.906107 5.312926 0.000130 0.000144 -0.000009 df H 24.926692 5.401941 17.575903 0.000137 0.000191 0.000116 df H 23.683091 2.266835 17.211894 -0.000055 0.000114 0.000098 df H 23.469448 3.809658 20.218035 -0.000223 0.000001 -0.000037 df H 23.479277 14.292346 21.827495 0.000245 0.000013 -0.000216 df H 22.349264 12.319042 24.368436 0.000027 -0.000076 -0.000109 df H 21.466371 15.580844 24.236377 0.000296 0.000164 -0.000147 df binding energy -20.8098684Ha -566.26557eV -13058.650kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5612651Ha Electrostatic = 4.5061805Ha Exchange-correlation = 7.3357023Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3964083Ha ===================== Total DFT-D energy = -18978.9922785Ha Total Energy Binding E Time Iter Ef -18978.992278Ha -20.8098684Ha 37.0m 15 Df binding energy extrapolated to T=0K -20.8098684 Ha -566.26557 eV Evaluating last optimization step: Predicted energy change = -0.000142 Ha Actual energy change = -0.000238 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.110805 10.442764 9.408037 2 S 7.087914 11.121834 11.490048 3 Au 8.725541 10.946960 4.515806 4 S 7.458920 10.981002 2.453054 5 Au 9.525899 12.798163 7.041106 6 Au 11.674833 14.074189 8.461079 7 Au 7.269806 13.388358 5.346339 8 Au 7.659893 8.177278 6.942386 9 Au 5.506234 9.324968 8.446217 10 Au 8.317618 5.862510 5.421295 11 Au 12.299134 11.728369 7.130059 12 Au 14.210949 10.579564 8.651950 13 Au 11.761289 13.965680 5.646990 14 Au 14.343329 10.468904 5.727100 15 Au 7.179829 11.062994 6.870667 16 S 3.899784 8.181089 9.833719 17 S 16.211999 9.728070 4.400553 18 Au 12.602543 8.792479 7.158215 19 Au 10.825871 11.100308 9.450807 20 S 11.678368 12.224701 11.421354 21 Au 11.494060 10.720598 4.655976 22 S 12.292195 11.678746 2.559325 23 Au 12.651811 6.325933 8.556096 24 S 11.502213 16.159891 4.672986 25 S 11.152360 16.145863 9.565167 26 Au 10.440574 6.890032 6.992267 27 S 14.550707 5.342837 9.682685 28 Au 12.801468 6.334043 5.730343 29 S 14.755335 5.275229 4.790951 30 S 16.181674 9.744978 9.727959 31 Au 8.331536 5.773292 8.262446 32 S 6.705433 4.436470 9.428749 33 S 6.884396 4.686573 3.876714 34 S 6.959610 15.287749 3.890262 35 Au 10.008390 8.407867 9.372974 36 S 10.071786 6.930181 11.293246 37 Au 9.887458 8.374892 4.636223 38 S 10.527298 7.294643 2.564274 39 Au 6.955385 13.451271 8.169538 40 Au 5.433839 9.429000 5.640680 41 S 3.758851 8.118740 4.514845 42 S 6.520903 15.663132 8.983377 43 Au 5.331156 6.324645 9.617461 44 Au 5.337630 6.430504 4.154149 45 Au 8.831656 15.862590 9.354168 46 Au 9.241204 15.680130 4.288711 47 Au 15.360495 7.553742 9.700649 48 Au 15.455367 7.513599 4.582147 49 Au 10.823999 5.270759 3.722531 50 S 11.207102 3.093247 4.531972 51 Au 10.910596 3.151031 6.853041 52 Au 10.579965 4.957401 10.107882 53 S 10.738608 2.801779 9.163551 54 Au 13.844173 12.899627 3.855040 55 S 15.761044 13.814774 4.883218 56 Au 15.502743 13.711586 7.212318 57 Au 13.654459 12.993771 10.394807 58 S 15.737264 13.681148 9.550187 59 Au 5.512668 11.639206 3.603848 60 S 3.424016 12.323804 4.451064 61 Au 3.610928 12.395624 6.784060 62 Au 5.302829 11.900300 10.153132 63 S 3.359001 12.705514 9.088791 64 Au 9.940145 9.916938 6.980165 65 C 3.365750 8.796882 2.855592 66 C 7.529470 4.951819 2.176203 67 C 4.164029 8.687238 11.581018 68 C 7.245395 4.106628 11.155507 69 C 2.044801 11.516660 9.568228 70 C 3.274153 14.091625 3.974438 71 C 7.250931 9.205285 2.041750 72 C 8.029079 12.617562 11.993123 73 C 5.717698 15.592835 10.633534 74 C 11.464452 15.973415 11.367348 75 C 12.224994 16.271777 2.986672 76 C 6.913819 14.684102 2.155392 77 C 10.943296 12.795806 2.018677 78 C 15.733273 15.616091 4.536839 79 C 15.876120 15.453433 10.016916 80 C 12.232488 10.886501 12.541485 81 C 16.158897 10.255627 11.492858 82 C 14.196053 4.977899 11.450648 83 C 14.444561 4.715991 3.067504 84 C 15.883496 10.153897 2.644171 85 C 12.213248 7.930585 2.216057 86 C 9.793803 2.101702 3.905709 87 C 12.400620 2.165150 9.611833 88 C 11.587985 7.356285 12.228031 89 H 2.861835 8.008132 2.282390 90 H 4.264544 9.131217 2.328489 91 H 2.688562 9.646911 3.003018 92 H 6.745640 4.643556 1.472647 93 H 8.417020 4.319133 2.046065 94 H 7.804394 5.997754 2.003299 95 H 5.228608 8.758566 11.825844 96 H 3.678041 7.940453 12.222151 97 H 3.691242 9.667327 11.725945 98 H 8.019253 3.329740 11.113183 99 H 6.373365 3.734604 11.708054 100 H 7.645524 5.005449 11.635564 101 H 1.875021 11.621763 10.647084 102 H 2.328424 10.486885 9.323679 103 H 1.133259 11.793835 9.024538 104 H 2.348104 14.474242 4.422133 105 H 3.205816 14.136774 2.880213 106 H 4.132744 14.674963 4.326189 107 H 6.963422 8.618163 2.922902 108 H 8.214863 8.843505 1.661370 109 H 6.483717 9.119457 1.261343 110 H 8.232628 13.271088 11.136264 111 H 8.981484 12.281801 12.420339 112 H 7.439874 13.147394 12.752639 113 H 6.184589 14.845696 11.282239 114 H 4.665232 15.330670 10.468727 115 H 5.789024 16.589033 11.089509 116 H 11.035710 16.852962 11.864830 117 H 12.551780 15.951702 11.517707 118 H 11.023410 15.054795 11.768205 119 H 11.811821 17.166595 2.504467 120 H 11.991575 15.386948 2.387538 121 H 13.311741 16.369416 3.089126 122 H 5.921774 14.247258 1.979326 123 H 7.679113 13.923742 1.970270 124 H 7.067693 15.546409 1.494239 125 H 11.366380 13.530395 1.322570 126 H 10.471324 13.300939 2.870052 127 H 10.200110 12.176249 1.501418 128 H 15.780697 15.748819 3.448731 129 H 16.630409 16.051543 4.995773 130 H 14.835222 16.086079 4.950984 131 H 15.009835 16.025111 9.667107 132 H 16.795872 15.845666 9.564042 133 H 15.949954 15.504502 11.110693 134 H 11.330806 10.442913 12.983151 135 H 12.855176 11.325587 13.331160 136 H 12.791269 10.122833 11.991923 137 H 16.402148 11.325511 11.516869 138 H 16.930757 9.681503 12.021217 139 H 15.181418 10.088813 11.956226 140 H 13.357503 4.272056 11.499304 141 H 13.943681 5.883273 12.006815 142 H 15.097740 4.520713 11.878390 143 H 13.966353 3.730506 3.127382 144 H 15.413424 4.637392 2.557349 145 H 13.789330 5.406941 2.528681 146 H 16.075568 11.227396 2.524666 147 H 14.850952 9.930423 2.355568 148 H 16.581286 9.576017 2.024674 149 H 12.832721 7.944894 3.121497 150 H 12.104130 8.953281 1.834025 151 H 12.670420 7.290417 1.450533 152 H 8.836374 2.540471 4.208445 153 H 9.892233 1.088804 4.315756 154 H 9.870995 2.067023 2.811479 155 H 13.190637 2.858584 9.300767 156 H 12.532552 1.199558 9.108142 157 H 12.419497 2.015984 10.698924 158 H 12.424698 7.563184 11.550613 159 H 11.826721 6.518956 12.895221 160 H 11.359515 8.245028 12.825338 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000334 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.238380 Norm of Displacement of Cartesian Coordinates: 0.358871 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 80 -18978.9922785 -0.0002379 0.000886 0.084961 Step 80 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.237901E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.886344E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.849611E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.594931Ha -20.4125211Ha 1.48E-02 37.1m 1 Ef -18978.589131Ha -20.4067206Ha 1.16E-02 37.1m 2 Ef -18978.597133Ha -20.4147225Ha 2.53E-03 37.2m 3 Ef -18978.596419Ha -20.4140087Ha 1.21E-03 37.2m 4 Ef -18978.596317Ha -20.4139067Ha 8.39E-04 37.2m 5 Ef -18978.596272Ha -20.4138617Ha 5.18E-04 37.2m 6 Ef -18978.596275Ha -20.4138649Ha 9.23E-05 37.2m 7 Ef -18978.596290Ha -20.4138803Ha 4.95E-05 37.2m 8 Ef -18978.596301Ha -20.4138910Ha 2.47E-05 37.3m 9 Ef -18978.596303Ha -20.4138928Ha 1.41E-05 37.3m 10 Ef -18978.596304Ha -20.4138935Ha 7.99E-06 37.3m 11 Ef -18978.596303Ha -20.4138928Ha 3.67E-06 37.3m 12 Ef -18978.596302Ha -20.4138924Ha 2.05E-06 37.3m 13 Ef -18978.596302Ha -20.4138921Ha 1.11E-06 37.4m 14 Ef -18978.596302Ha -20.4138921Ha 5.81E-07 37.4m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17080Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.12087Ha -3.289eV 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 15.336887 19.739758 17.780962 -0.001263 0.002843 -0.001969 df S 13.387685 21.023400 21.706978 0.000560 -0.001997 0.000959 df Au 16.501623 20.695459 8.544554 -0.001621 0.000143 0.000208 df S 14.097987 20.769403 4.628334 -0.000354 -0.000190 -0.000719 df Au 18.007786 24.183586 13.310349 -0.001228 0.000799 0.001556 df Au 22.061793 26.594094 15.999261 0.003123 0.001263 0.001144 df Au 13.760810 25.290218 10.100343 0.000131 -0.000075 -0.000349 df Au 14.474676 15.456762 13.119054 -0.000330 -0.001727 0.001303 df Au 10.402569 17.623682 15.950925 -0.004671 -0.003629 0.000610 df Au 15.715611 11.072599 10.245323 -0.004687 -0.003528 -0.000560 df Au 23.248472 22.170351 13.474910 -0.002160 -0.004261 -0.001660 df Au 26.857294 19.984046 16.355249 -0.000897 0.003088 0.002644 df Au 22.227625 26.391457 10.677050 0.001204 -0.001525 -0.000539 df Au 27.108345 19.779849 10.822118 0.001431 0.000123 -0.000219 df Au 13.572719 20.913924 12.985957 0.004395 0.003489 -0.001004 df S 7.394546 15.455146 18.596770 -0.000272 0.000542 0.000393 df S 30.640586 18.384560 8.310189 -0.000049 -0.000004 -0.000646 df Au 23.816122 16.612355 13.529389 0.001513 0.001435 0.000940 df Au 20.460112 20.966854 17.863411 0.000973 -0.002061 0.000235 df S 22.087676 23.095299 21.574744 -0.001067 -0.001351 -0.000089 df Au 21.733215 20.251407 8.806159 0.000628 0.003321 0.001202 df S 23.247534 22.070502 4.837980 -0.000669 -0.000435 -0.001058 df Au 23.906366 11.949100 16.170645 0.000701 -0.000431 0.000033 df S 21.744277 30.547647 8.839438 -0.001439 0.000507 0.000543 df S 21.073229 30.510071 18.081611 -0.001312 -0.000277 -0.001073 df Au 19.725158 13.019292 13.215552 -0.000810 0.000675 0.002842 df S 27.498987 10.078901 18.297825 -0.000148 0.000482 0.000333 df Au 24.188050 11.964702 10.833640 -0.001353 0.000441 -0.000652 df S 27.884424 9.972634 9.055568 0.000274 -0.000074 0.000184 df S 30.562818 18.397624 18.410380 -0.000631 -0.001441 -0.000608 df Au 15.733038 10.921510 15.615688 0.004188 0.002882 -0.001845 df S 12.681281 8.361927 17.818375 0.000874 -0.000337 0.000765 df S 13.007938 8.850142 7.324692 0.000129 0.000028 0.000281 df S 13.156878 28.893306 7.377073 0.000136 -0.000703 -0.000556 df Au 18.917428 15.883588 17.717751 -0.001857 0.001392 -0.000096 df S 19.038712 13.106413 21.351440 0.000720 -0.000016 -0.000529 df Au 18.659350 15.822477 8.756529 0.001292 -0.000639 -0.000649 df S 19.893199 13.790794 4.838253 0.000523 0.000556 -0.000055 df Au 13.164053 25.406189 15.445546 -0.002345 -0.001439 0.001200 df Au 10.268296 17.810784 10.655890 0.002123 0.003710 0.002447 df S 7.097060 15.333904 8.527949 0.000499 -0.000113 -0.000903 df S 12.323963 29.589362 16.963186 0.000891 -0.000350 -0.000731 df Au 10.091416 11.942282 18.180830 -0.000511 0.000501 0.000199 df Au 10.081885 12.141111 7.852068 -0.000204 -0.000619 -0.000722 df Au 16.688328 29.963661 17.686037 -0.000199 0.000961 0.000796 df Au 17.473068 29.619478 8.132346 0.000209 -0.000728 0.000230 df Au 29.017019 14.257386 18.343619 0.000959 -0.000384 -0.001426 df Au 29.204777 14.201541 8.655469 -0.000162 0.000193 0.000539 df Au 20.451448 9.968431 7.031356 -0.001333 0.000488 -0.000458 df S 21.164103 5.851748 8.568617 0.000294 0.000134 -0.000106 df Au 20.610383 5.964737 12.955107 0.000321 -0.000221 0.000093 df Au 19.992187 9.375547 19.113628 -0.000093 0.000435 0.000005 df S 20.292388 5.303192 17.322055 0.000138 -0.000020 0.000482 df Au 26.166639 24.387111 7.285672 0.000297 -0.000145 -0.000129 df S 29.787672 26.120959 9.222090 0.000159 -0.000993 -0.000037 df Au 29.309656 25.914768 13.621403 -0.000114 0.001309 -0.000165 df Au 25.818460 24.554456 19.630644 0.000126 0.002722 0.001053 df S 29.752135 25.863137 18.038097 0.000449 -0.002124 -0.000855 df Au 10.418329 21.993719 6.807147 0.000080 0.000970 0.000058 df S 6.466776 23.270541 8.409402 -0.000178 -0.001206 0.000959 df Au 6.825965 23.422062 12.814238 0.000127 -0.000093 0.000404 df Au 10.020496 22.496091 19.175307 -0.000220 0.000276 -0.000155 df S 6.350523 24.023654 17.162028 -0.000543 -0.000401 -0.001213 df Au 18.784235 18.743613 13.193956 0.000720 -0.003105 -0.003851 df C 6.369244 16.619652 5.389021 0.000186 0.000302 0.000038 df C 14.232492 9.360572 4.114837 -0.000071 0.000162 0.000077 df C 7.897567 16.428343 21.891573 0.000340 -0.000507 -0.000494 df C 13.699857 7.731886 21.081371 0.000213 -0.000001 0.000696 df C 3.863159 21.787319 18.079769 0.000724 0.000079 -0.000087 df C 6.185281 26.610711 7.492839 -0.000190 0.000657 0.000017 df C 13.699039 17.421914 3.823962 0.000007 0.000702 -0.000148 df C 15.167942 23.847881 22.661355 0.000459 0.000078 0.000582 df C 10.784204 29.478735 20.070704 0.000108 -0.000249 -0.000242 df C 21.676207 30.186570 21.485569 -0.000182 -0.000137 -0.000276 df C 23.092342 30.732394 5.641921 0.001081 0.000420 0.000209 df C 13.052285 27.777128 4.092725 0.000073 0.000134 0.000350 df C 20.682733 24.157901 3.815778 0.001081 -0.000666 -0.000523 df C 29.706538 29.528232 8.587996 -0.000371 0.000215 -0.000059 df C 29.997694 29.217047 18.906682 0.000623 -0.000112 0.000256 df C 23.133607 20.578723 23.701453 -0.000083 0.000566 -0.000336 df C 30.504990 19.351071 21.749098 -0.000059 -0.000055 0.000238 df C 26.836711 9.377938 21.639212 -0.000191 0.000316 0.000555 df C 27.291852 8.899747 5.804907 -0.000045 0.000075 -0.000465 df C 30.014622 19.193691 4.993911 0.000291 0.000038 0.000264 df C 23.079306 14.995326 4.188763 -0.000115 -0.000585 0.000115 df C 18.495627 3.972408 7.392809 0.000254 -0.000328 -0.000162 df C 23.438867 4.101099 18.149847 -0.000122 -0.000009 -0.000261 df C 21.910500 13.901400 23.112761 0.000074 -0.000057 0.000781 df H 5.420909 15.131825 4.298798 -0.000016 -0.000039 -0.000077 df H 8.073430 17.252257 4.402046 0.000009 -0.000159 -0.000012 df H 5.089328 18.225683 5.665859 -0.000108 -0.000089 -0.000050 df H 12.759935 8.766965 2.780397 0.000048 -0.000050 0.000030 df H 15.919932 8.177934 3.875504 -0.000055 -0.000119 -0.000104 df H 14.737550 11.340690 3.790453 0.000082 -0.000016 0.000044 df H 9.909494 16.559077 22.353983 -0.000011 0.000118 -0.000016 df H 6.974290 15.025865 23.109630 -0.000079 0.000042 0.000056 df H 7.009272 18.285330 22.153128 -0.000167 0.000086 0.000079 df H 15.169749 6.271513 20.996878 -0.000089 -0.000031 -0.000046 df H 12.052866 7.017358 22.119302 0.000044 -0.000132 -0.000078 df H 14.445180 9.430859 21.995852 0.000066 -0.000003 -0.000100 df H 3.560418 21.980186 20.122102 -0.000220 0.000161 -0.000048 df H 4.386447 19.839412 17.608692 -0.000061 -0.000015 0.000105 df H 2.134264 22.324049 17.068482 -0.000103 -0.000005 0.000032 df H 4.431813 27.340586 8.325105 0.000041 -0.000065 0.000015 df H 6.066897 26.687540 5.423922 0.000060 -0.000052 0.000013 df H 7.806204 27.713123 8.160401 -0.000065 -0.000106 -0.000109 df H 13.140993 16.301743 5.476966 0.000158 -0.000105 0.000023 df H 15.522729 16.738475 3.111124 -0.000033 -0.000129 0.000092 df H 12.257087 17.280350 2.339723 -0.000028 -0.000142 0.000120 df H 15.560086 25.081420 21.043214 -0.000093 0.000065 -0.000037 df H 16.964062 23.210256 23.474519 -0.000098 0.000008 -0.000154 df H 14.052160 24.852762 24.092421 -0.000121 0.000059 -0.000197 df H 11.662645 28.081170 21.316272 -0.000064 0.000018 -0.000028 df H 8.798976 28.973008 19.750106 -0.000090 0.000153 0.000010 df H 10.905693 31.369710 20.915634 -0.000177 0.000048 0.000064 df H 20.867719 31.847724 22.428415 0.000019 0.000067 0.000028 df H 23.731893 30.146941 21.762971 -0.000006 0.000175 0.000097 df H 20.846159 28.450047 22.246540 0.000001 0.000012 -0.000014 df H 22.317382 32.423953 4.725898 -0.000417 -0.000234 -0.000147 df H 22.632103 29.057933 4.521441 -0.000316 0.000044 -0.000175 df H 25.147877 30.902277 5.821934 -0.000239 -0.000069 -0.000020 df H 11.178784 26.947026 3.765752 -0.000152 -0.000002 -0.000041 df H 14.501218 26.348799 3.719265 -0.000117 -0.000068 0.000008 df H 13.328906 29.417832 2.855189 -0.000157 -0.000011 0.000076 df H 21.449315 25.495397 2.429431 -0.000061 0.000299 0.000427 df H 19.836394 25.174134 5.413203 -0.000266 -0.000011 0.000103 df H 19.240526 22.965090 2.922229 0.000037 0.000151 -0.000092 df H 29.798134 29.792716 6.533590 0.000439 -0.000251 0.000077 df H 31.392692 30.359669 9.464756 0.000340 -0.000255 -0.000070 df H 27.999446 30.396962 9.371211 0.000367 -0.000195 0.000149 df H 28.365717 30.290862 18.221874 0.000139 -0.000091 0.000040 df H 31.743115 29.954153 18.063478 0.000090 -0.000166 -0.000126 df H 30.114028 29.324467 20.974034 0.000023 -0.000204 0.000029 df H 21.430150 19.747260 24.543545 -0.000122 0.000011 0.000026 df H 24.314119 21.412280 25.188580 -0.000102 -0.000007 0.000095 df H 24.185284 19.127626 22.668856 -0.000168 -0.000011 0.000039 df H 30.957236 21.374195 21.803610 -0.000019 0.000062 -0.000037 df H 31.964021 18.267566 22.748848 -0.000014 0.000033 0.000037 df H 28.655786 19.025456 22.616183 -0.000063 0.000149 -0.000049 df H 25.242590 8.056385 21.729914 0.000207 -0.000113 -0.000022 df H 26.376163 11.086762 22.701353 0.000015 -0.000035 -0.000130 df H 28.539259 8.498697 22.434271 0.000010 -0.000026 0.000008 df H 26.375591 7.044207 5.931154 0.000104 -0.000059 0.000054 df H 29.122429 8.732147 4.843627 0.000006 0.000120 -0.000002 df H 26.063054 10.207426 4.778061 -0.000141 -0.000065 0.000108 df H 30.367652 21.224593 4.772705 -0.000073 0.000054 -0.000030 df H 28.065538 18.763507 4.447405 -0.000059 0.000097 -0.000030 df H 31.337756 18.111082 3.819463 -0.000133 -0.000067 -0.000031 df H 24.243412 15.028786 5.903839 -0.000034 0.000280 0.000025 df H 22.873452 16.924835 3.459192 0.000074 0.000222 0.000171 df H 23.948113 13.781658 2.748622 0.000075 0.000180 0.000013 df H 16.685316 4.791837 7.975288 0.000077 0.000092 -0.000099 df H 18.692947 2.057350 8.161290 0.000075 0.000131 0.000005 df H 18.631368 3.911854 5.324196 0.000135 0.000104 -0.000014 df H 24.926373 5.408033 17.543798 -0.000028 0.000030 0.000072 df H 23.679097 2.272865 17.201655 -0.000017 0.000057 0.000062 df H 23.496282 3.825554 20.204772 -0.000042 -0.000079 0.000044 df H 23.489483 14.291066 21.830984 0.000003 -0.000054 -0.000020 df H 22.360187 12.315308 24.368743 0.000002 -0.000012 -0.000193 df H 21.481883 15.579050 24.245297 0.000132 0.000107 -0.000219 df binding energy -20.8103362Ha -566.27830eV -13058.944kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5517850Ha Electrostatic = 4.4965161Ha Exchange-correlation = 7.3354544Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3964441Ha ===================== Total DFT-D energy = -18978.9927463Ha Total Energy Binding E Time Iter Ef -18978.992746Ha -20.8103362Ha 37.5m 16 Df binding energy extrapolated to T=0K -20.8103362 Ha -566.27830 eV Evaluating last optimization step: Predicted energy change = -0.000334 Ha Actual energy change = -0.000468 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.115931 10.445830 9.409280 2 S 7.084458 11.125104 11.486838 3 Au 8.732283 10.951565 4.521583 4 S 7.460333 10.990695 2.449209 5 Au 9.529310 12.797402 7.043533 6 Au 11.674598 14.072988 8.466444 7 Au 7.281907 13.383007 5.344871 8 Au 7.659668 8.179366 6.942305 9 Au 5.504802 9.326051 8.440866 10 Au 8.316343 5.859367 5.421591 11 Au 12.302561 11.732044 7.130615 12 Au 14.212268 10.575102 8.654825 13 Au 11.762353 13.965758 5.650051 14 Au 14.345118 10.467045 5.726818 15 Au 7.182373 11.067172 6.871873 16 S 3.913025 8.178511 9.840987 17 S 16.214300 9.728690 4.397563 18 Au 12.602949 8.790879 7.159444 19 Au 10.827025 11.095181 9.452910 20 S 11.688295 12.221506 11.416863 21 Au 11.500722 10.716583 4.660019 22 S 12.302065 11.679207 2.560149 23 Au 12.650704 6.323191 8.557137 24 S 11.506576 16.165119 4.677629 25 S 11.151473 16.145234 9.568377 26 Au 10.438104 6.889513 6.993369 27 S 14.551837 5.333525 9.682792 28 Au 12.799765 6.331448 5.732915 29 S 14.755801 5.277291 4.792000 30 S 16.173147 9.735603 9.742354 31 Au 8.325565 5.779414 8.263466 32 S 6.710645 4.424941 9.429078 33 S 6.883504 4.683293 3.876060 34 S 6.962320 15.289679 3.903779 35 Au 10.010672 8.405233 9.375830 36 S 10.074853 6.935615 11.298696 37 Au 9.874103 8.372894 4.633756 38 S 10.527028 7.297774 2.560293 39 Au 6.966117 13.444376 8.173431 40 Au 5.433748 9.425061 5.638854 41 S 3.755602 8.114352 4.512796 42 S 6.521560 15.658016 8.976531 43 Au 5.340148 6.319583 9.620881 44 Au 5.335104 6.424799 4.155135 45 Au 8.831083 15.856087 9.359048 46 Au 9.246349 15.673953 4.303452 47 Au 15.355145 7.544684 9.707025 48 Au 15.454502 7.515132 4.580277 49 Au 10.822440 5.275066 3.720833 50 S 11.199561 3.096611 4.534317 51 Au 10.906545 3.156403 6.855547 52 Au 10.579410 4.961326 10.114496 53 S 10.738270 2.806328 9.166437 54 Au 13.846789 12.905103 3.855411 55 S 15.762957 13.822616 4.880120 56 Au 15.510002 13.713504 7.208136 57 Au 13.662540 12.993659 10.388090 58 S 15.744152 13.686183 9.545350 59 Au 5.513142 11.638575 3.602187 60 S 3.422070 12.314240 4.450064 61 Au 3.612145 12.394422 6.781003 62 Au 5.302618 11.904419 10.147135 63 S 3.360552 12.712770 9.081754 64 Au 9.940189 9.918693 6.981941 65 C 3.370459 8.794741 2.851747 66 C 7.531511 4.953401 2.177478 67 C 4.179213 8.693505 11.584521 68 C 7.249652 4.091538 11.155781 69 C 2.044296 11.529353 9.567402 70 C 3.273110 14.081782 3.965040 71 C 7.249220 9.219280 2.023554 72 C 8.026529 12.619755 11.991872 73 C 5.706755 15.599475 10.620959 74 C 11.470555 15.974045 11.369673 75 C 12.219941 16.262883 2.985576 76 C 6.906972 14.699023 2.165777 77 C 10.944831 12.783811 2.019223 78 C 15.720023 15.625667 4.544572 79 C 15.874096 15.460995 10.004985 80 C 12.241778 10.889791 12.542269 81 C 16.142546 10.240146 11.509127 82 C 14.201376 4.962591 11.450978 83 C 14.442226 4.709544 3.071825 84 C 15.883054 10.156864 2.642664 85 C 12.213043 7.935185 2.216598 86 C 9.787464 2.102108 3.912106 87 C 12.403314 2.170208 9.604485 88 C 11.594537 7.356304 12.230746 89 H 2.868622 8.007417 2.274826 90 H 4.272275 9.129501 2.329462 91 H 2.693157 9.644616 2.998244 92 H 6.752267 4.639278 1.471323 93 H 8.424465 4.327576 2.050829 94 H 7.798776 6.001235 2.005821 95 H 5.243878 8.762686 11.829218 96 H 3.690635 7.951346 12.229090 97 H 3.709147 9.676180 11.722931 98 H 8.027485 3.318742 11.111069 99 H 6.378102 3.713426 11.705031 100 H 7.644060 4.990595 11.639703 101 H 1.884092 11.631414 10.648158 102 H 2.321208 10.498565 9.318118 103 H 1.129404 11.813378 9.032252 104 H 2.345214 14.468015 4.405456 105 H 3.210464 14.122438 2.870216 106 H 4.130866 14.665153 4.318298 107 H 6.953914 8.626511 2.898286 108 H 8.214274 8.857620 1.646336 109 H 6.486171 9.144367 1.238128 110 H 8.234043 13.272516 11.135589 111 H 8.976995 12.282338 12.422181 112 H 7.436083 13.151515 12.749160 113 H 6.171606 14.859915 11.280085 114 H 4.656217 15.331856 10.451306 115 H 5.771044 16.600136 11.068077 116 H 11.042721 16.853090 11.868606 117 H 12.558377 15.953074 11.516468 118 H 11.031312 15.055116 11.772362 119 H 11.809850 17.158017 2.500837 120 H 11.976393 15.376796 2.392643 121 H 13.307683 16.352781 3.080835 122 H 5.915558 14.259752 1.992750 123 H 7.673714 13.943184 1.968151 124 H 7.053353 15.567246 1.510901 125 H 11.350489 13.491583 1.285600 126 H 10.496968 13.321578 2.864543 127 H 10.181648 12.152602 1.546377 128 H 15.768494 15.765626 3.457427 129 H 16.612297 16.065645 5.008533 130 H 14.816669 16.085380 4.959031 131 H 15.010491 16.029234 9.642601 132 H 16.797733 15.851055 9.558781 133 H 15.935657 15.517840 11.098981 134 H 11.340347 10.449800 12.987885 135 H 12.866478 11.330891 13.329223 136 H 12.798301 10.121904 11.995842 137 H 16.381864 11.310737 11.537973 138 H 16.914632 9.666779 12.038172 139 H 15.163989 10.067838 11.967969 140 H 13.357803 4.263255 11.498975 141 H 13.957664 5.866862 12.013039 142 H 15.102325 4.497317 11.871705 143 H 13.957362 3.727634 3.138632 144 H 15.410926 4.620853 2.563137 145 H 13.791974 5.401537 2.528441 146 H 16.069869 11.231571 2.525607 147 H 14.851643 9.929220 2.353466 148 H 16.583227 9.583972 2.021173 149 H 12.829061 7.952891 3.124177 150 H 12.104109 8.956237 1.830526 151 H 12.672796 7.292939 1.454508 152 H 8.829489 2.535731 4.220340 153 H 9.891882 1.088703 4.318769 154 H 9.859295 2.070064 2.817443 155 H 13.190469 2.861808 9.283778 156 H 12.530439 1.202748 9.102724 157 H 12.433697 2.024396 10.691905 158 H 12.430099 7.562507 11.552459 159 H 11.832501 6.516980 12.895383 160 H 11.367723 8.244078 12.830058 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000216 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.196497 Norm of Displacement of Cartesian Coordinates: 0.290423 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 81 -18978.9927463 -0.0004678 0.000977 0.069875 Step 81 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.467820E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.976727E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.698750E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.595607Ha -20.4131972Ha 1.48E-02 37.6m 1 Ef -18978.589386Ha -20.4069760Ha 1.16E-02 37.6m 2 Ef -18978.597372Ha -20.4149615Ha 2.52E-03 37.6m 3 Ef -18978.596674Ha -20.4142643Ha 1.22E-03 37.6m 4 Ef -18978.596572Ha -20.4141618Ha 8.46E-04 37.6m 5 Ef -18978.596529Ha -20.4141185Ha 5.44E-04 37.7m 6 Ef -18978.596528Ha -20.4141183Ha 9.07E-05 37.7m 7 Ef -18978.596545Ha -20.4141351Ha 4.55E-05 37.7m 8 Ef -18978.596554Ha -20.4141437Ha 2.33E-05 37.7m 9 Ef -18978.596556Ha -20.4141456Ha 1.31E-05 37.7m 10 Ef -18978.596556Ha -20.4141464Ha 7.08E-06 37.8m 11 Ef -18978.596556Ha -20.4141460Ha 3.16E-06 37.8m 12 Ef -18978.596556Ha -20.4141457Ha 1.81E-06 37.8m 13 Ef -18978.596556Ha -20.4141456Ha 1.03E-06 37.8m 14 Ef -18978.596556Ha -20.4141456Ha 5.28E-07 37.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17093Ha -4.651eV Energy of Lowest Unoccupied Molecular Orbital: -0.12083Ha -3.288eV 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 15.345491 19.741534 17.783287 -0.001112 0.003063 -0.001830 df S 13.384923 21.026917 21.702117 0.000445 -0.001957 0.000958 df Au 16.514388 20.697604 8.554400 -0.001094 0.000193 0.000970 df S 14.103192 20.770076 4.627010 -0.000608 -0.000406 -0.001275 df Au 18.013412 24.181756 13.314292 -0.001623 0.000771 0.001578 df Au 22.062323 26.589763 16.008937 0.003113 0.001127 0.001334 df Au 13.775333 25.288682 10.104493 0.000454 -0.000299 -0.000127 df Au 14.477346 15.457128 13.118786 -0.000425 -0.001763 0.001505 df Au 10.400592 17.622582 15.937063 -0.004798 -0.003778 0.000003 df Au 15.719887 11.066013 10.248475 -0.004501 -0.003524 -0.000374 df Au 23.254857 22.175695 13.476850 -0.002359 -0.003818 -0.001735 df Au 26.859879 19.977219 16.359024 -0.000633 0.002923 0.002677 df Au 22.228733 26.393793 10.681260 0.001327 -0.001912 -0.000597 df Au 27.113433 19.777322 10.825075 0.001447 0.000125 -0.000353 df Au 13.577399 20.917371 12.988052 0.004884 0.004635 -0.000616 df S 7.410235 15.448013 18.596053 0.000033 0.000301 0.000605 df S 30.647431 18.385916 8.311200 0.000086 -0.000018 -0.000634 df Au 23.818384 16.609279 13.532799 0.001612 0.001348 0.001010 df Au 20.465909 20.960950 17.865720 0.000712 -0.001986 0.000327 df S 22.105999 23.092061 21.567686 -0.000758 -0.001406 -0.000291 df Au 21.744288 20.240084 8.812916 0.000676 0.003454 0.001403 df S 23.258198 22.065312 4.840998 -0.000198 -0.000250 -0.001326 df Au 23.906412 11.944766 16.174199 0.000625 -0.000399 -0.000100 df S 21.751694 30.557201 8.846225 -0.001399 0.000912 0.000615 df S 21.071653 30.504633 18.091018 -0.001365 -0.000307 -0.001127 df Au 19.723854 13.016632 13.217967 -0.001069 0.000504 0.002899 df S 27.501220 10.066230 18.300844 0.000097 0.000455 0.000546 df Au 24.188728 11.959958 10.839887 -0.001353 0.000425 -0.000470 df S 27.888850 9.975596 9.060466 0.000315 -0.000031 -0.000005 df S 30.553737 18.385638 18.428090 -0.000851 -0.001500 -0.000447 df Au 15.726153 10.927122 15.615817 0.004090 0.003245 -0.002207 df S 12.685272 8.346410 17.813244 0.000949 -0.000597 0.000981 df S 13.008729 8.849370 7.326121 0.000108 0.000033 0.000155 df S 13.155239 28.911376 7.413066 0.000061 -0.000611 -0.000535 df Au 18.922197 15.876303 17.723179 -0.001723 0.000993 0.000162 df S 19.044458 13.108749 21.360008 0.000732 0.000307 -0.000480 df Au 18.642471 15.816198 8.755914 0.000863 -0.000731 -0.000650 df S 19.893766 13.788468 4.836186 0.000695 0.000585 -0.000262 df Au 13.180435 25.397732 15.449778 -0.001982 -0.002030 0.000718 df Au 10.273625 17.802347 10.652285 0.001896 0.003337 0.002692 df S 7.094792 15.333317 8.521669 0.000433 -0.000086 -0.000945 df S 12.324673 29.584081 16.951001 0.000775 -0.000438 -0.000702 df Au 10.104146 11.935004 18.175985 -0.000523 0.000605 -0.000023 df Au 10.079062 12.136782 7.855339 -0.000199 -0.000753 -0.000545 df Au 16.687526 29.957011 17.686500 -0.000253 0.000876 0.000781 df Au 17.474526 29.637054 8.161997 0.000371 -0.000636 0.000302 df Au 29.009210 14.246361 18.351530 0.000841 -0.000389 -0.001443 df Au 29.208774 14.203461 8.657820 -0.000202 0.000151 0.000608 df Au 20.455622 9.965544 7.029323 -0.001295 0.000404 -0.000487 df S 21.162545 5.848670 8.570719 0.000256 -0.000018 -0.000003 df Au 20.606675 5.971497 12.955352 0.000316 -0.000155 0.000029 df Au 19.990584 9.375864 19.121023 -0.000109 0.000433 0.000115 df S 20.289377 5.305816 17.321232 0.000081 -0.000115 0.000257 df Au 26.164456 24.390633 7.290721 0.000078 -0.000037 -0.000071 df S 29.785286 26.127260 9.223070 0.000225 -0.001147 0.000009 df Au 29.318715 25.916015 13.621830 -0.000108 0.001404 -0.000162 df Au 25.832390 24.556316 19.623486 0.000068 0.002669 0.000999 df S 29.763933 25.874240 18.037163 0.000466 -0.002023 -0.000847 df Au 10.423395 21.991005 6.805361 0.000017 0.000833 -0.000043 df S 6.468569 23.266880 8.402066 -0.000165 -0.001313 0.000972 df Au 6.821146 23.431383 12.807578 0.000083 -0.000110 0.000495 df Au 10.024135 22.501853 19.166187 0.000012 0.000317 -0.000134 df S 6.355059 24.035832 17.155896 -0.000442 -0.000376 -0.001164 df Au 18.785993 18.744401 13.197382 0.000522 -0.002737 -0.004028 df C 6.369056 16.617542 5.380934 -0.000068 0.000263 -0.000101 df C 14.238020 9.366466 4.119188 0.000110 0.000259 0.000052 df C 7.904682 16.435911 21.887803 0.000177 -0.000280 -0.000300 df C 13.698369 7.716312 21.077040 0.000172 -0.000025 0.000565 df C 3.863741 21.805489 18.080535 0.000491 0.000246 -0.000057 df C 6.185036 26.603172 7.468653 -0.000186 0.000711 0.000061 df C 13.692095 17.427709 3.806197 -0.000087 0.000284 -0.000286 df C 15.165748 23.851278 22.653486 0.000198 0.000082 0.000187 df C 10.776054 29.494257 20.054533 0.000036 0.000078 -0.000308 df C 21.677974 30.181444 21.494962 0.000053 0.000051 -0.000160 df C 23.073308 30.716334 5.635679 0.000773 0.000126 0.000149 df C 13.040141 27.811283 4.124010 -0.000137 0.000174 0.000436 df C 20.679223 24.133869 3.816175 0.001254 -0.000612 -0.000282 df C 29.683776 29.535942 8.601546 -0.000200 0.000037 0.000001 df C 29.991831 29.232864 18.890788 0.000599 -0.000120 0.000254 df C 23.161141 20.582150 23.696422 -0.000285 0.000809 -0.000312 df C 30.492292 19.331259 21.768639 -0.000061 -0.000038 0.000274 df C 26.843477 9.358836 21.641487 -0.000139 0.000094 0.000488 df C 27.298421 8.893394 5.813354 0.000035 -0.000021 -0.000382 df C 30.015037 19.198271 4.996750 0.000152 0.000018 0.000267 df C 23.077113 14.998435 4.183040 0.000016 -0.000213 0.000058 df C 18.490443 3.970584 7.403555 0.000308 -0.000162 0.000057 df C 23.439181 4.103902 18.138576 -0.000075 0.000239 -0.000138 df C 21.921366 13.903364 23.112089 0.000365 -0.000097 0.000355 df H 5.420480 15.129766 4.291132 -0.000024 -0.000027 -0.000044 df H 8.073742 17.251140 4.394548 0.000129 -0.000050 -0.000073 df H 5.090030 18.223638 5.659337 -0.000023 -0.000151 0.000018 df H 12.772119 8.765403 2.780508 -0.000008 -0.000021 -0.000014 df H 15.933324 8.193879 3.886447 -0.000053 -0.000120 -0.000035 df H 14.732356 11.349165 3.796571 -0.000024 -0.000109 0.000061 df H 9.915294 16.564859 22.356025 -0.000058 0.000065 -0.000027 df H 6.976112 15.038637 23.107754 -0.000030 -0.000012 0.000002 df H 7.018303 18.295597 22.136571 -0.000157 0.000139 0.000001 df H 15.174527 6.261997 20.994796 -0.000013 -0.000018 -0.000102 df H 12.050924 6.996285 22.110620 -0.000015 -0.000052 -0.000035 df H 14.434295 9.416961 21.995807 -0.000006 -0.000048 -0.000079 df H 3.579395 21.987135 20.126783 -0.000165 0.000106 0.000020 df H 4.377301 19.857794 17.595891 0.000030 -0.000140 0.000115 df H 2.129218 22.354977 17.085211 -0.000155 0.000047 -0.000040 df H 4.426355 27.335908 8.287447 0.000023 0.000024 -0.000147 df H 6.075901 26.670549 5.398738 0.000005 0.000008 -0.000058 df H 7.801502 27.710212 8.139301 -0.000060 -0.000159 -0.000113 df H 13.117966 16.303455 5.450826 0.000047 -0.000004 -0.000004 df H 15.516143 16.740431 3.098567 -0.000037 0.000055 0.000063 df H 12.256694 17.306050 2.313851 -0.000023 0.000043 0.000173 df H 15.563096 25.081466 21.034429 -0.000055 -0.000003 0.000077 df H 16.959825 23.213109 23.471668 -0.000059 0.000010 -0.000079 df H 14.050346 24.860440 24.082122 -0.000072 0.000071 -0.000103 df H 11.655626 28.110129 21.314823 -0.000000 -0.000039 0.000044 df H 8.793334 28.978414 19.732986 -0.000133 0.000017 -0.000001 df H 10.890528 31.392983 20.882309 -0.000115 0.000044 0.000013 df H 20.870780 31.842743 22.438249 -0.000028 -0.000003 0.000009 df H 23.733875 30.139100 21.769373 -0.000021 0.000131 0.000071 df H 20.846621 28.445527 22.256630 -0.000063 -0.000032 0.000024 df H 22.309814 32.413397 4.719484 -0.000337 -0.000075 -0.000158 df H 22.590294 29.041681 4.526141 -0.000196 0.000091 -0.000078 df H 25.131784 30.867307 5.798981 -0.000280 -0.000115 -0.000051 df H 11.169890 26.972834 3.801637 -0.000104 -0.000015 -0.000011 df H 14.494660 26.392557 3.735252 -0.000089 -0.000044 -0.000087 df H 13.303795 29.459049 2.893084 -0.000113 -0.000083 0.000153 df H 21.421837 25.425522 2.373308 0.000050 0.000232 0.000128 df H 19.867936 25.199881 5.399835 -0.000462 0.000078 0.000093 df H 19.212479 22.922300 2.988856 -0.000191 0.000047 0.000012 df H 29.774389 29.810343 6.548287 0.000291 -0.000165 0.000063 df H 31.362372 30.375240 9.484956 0.000273 -0.000297 0.000025 df H 27.969093 30.391623 9.383649 0.000276 -0.000158 0.000061 df H 28.363514 30.299625 18.186286 0.000121 -0.000031 -0.000052 df H 31.743158 29.967039 18.058049 0.000046 -0.000328 -0.000052 df H 30.091449 29.351528 20.958098 -0.000014 -0.000191 -0.000062 df H 21.462487 19.749846 24.546600 -0.000033 0.000030 0.000015 df H 24.346353 21.419908 25.177400 -0.000085 -0.000056 0.000095 df H 24.211878 19.130184 22.663194 -0.000034 -0.000074 -0.000037 df H 30.939696 21.355215 21.829035 0.000008 0.000028 -0.000037 df H 31.953902 18.248518 22.765479 -0.000004 0.000018 0.000045 df H 28.644002 18.997756 22.634184 -0.000035 0.000092 -0.000090 df H 25.240531 8.048469 21.732051 0.000182 0.000073 -0.000071 df H 26.395565 11.066930 22.711239 -0.000023 -0.000025 -0.000031 df H 28.544310 8.468649 22.427966 0.000131 0.000019 -0.000041 df H 26.369738 7.044323 5.944749 0.000073 -0.000059 0.000077 df H 29.130612 8.709818 4.858247 -0.000022 0.000169 -0.000009 df H 26.081681 10.205049 4.777194 -0.000114 -0.000063 0.000106 df H 30.359177 21.231162 4.779642 -0.000037 0.000041 -0.000026 df H 28.067845 18.760230 4.450260 -0.000026 0.000101 -0.000036 df H 31.342886 18.124982 3.818996 -0.000124 -0.000027 -0.000059 df H 24.241494 15.037519 5.897664 -0.000065 0.000186 0.000038 df H 22.866834 16.923993 3.445429 0.000030 0.000074 0.000081 df H 23.945217 13.780059 2.746520 -0.000017 0.000137 0.000018 df H 16.681350 4.786111 7.994896 0.000065 0.000006 -0.000057 df H 18.692628 2.054246 8.167204 0.000066 0.000156 -0.000086 df H 18.616416 3.911755 5.334179 0.000130 0.000021 -0.000051 df H 24.923694 5.407903 17.521024 -0.000148 -0.000123 0.000017 df H 23.673446 2.273290 17.192570 0.000011 -0.000014 -0.000025 df H 23.509678 3.833202 20.193792 0.000086 -0.000105 0.000077 df H 23.496695 14.296538 21.827904 -0.000156 -0.000093 0.000128 df H 22.375651 12.317105 24.366188 -0.000035 0.000051 -0.000148 df H 21.490605 15.577917 24.248703 -0.000051 0.000044 -0.000157 df binding energy -20.8106654Ha -566.28726eV -13059.151kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5490436Ha Electrostatic = 4.4939035Ha Exchange-correlation = 7.3350722Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3965198Ha ===================== Total DFT-D energy = -18978.9930755Ha Total Energy Binding E Time Iter Ef -18978.993075Ha -20.8106654Ha 37.9m 16 Df binding energy extrapolated to T=0K -20.8106654 Ha -566.28726 eV Evaluating last optimization step: Predicted energy change = -0.000216 Ha Actual energy change = -0.000329 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.120484 10.446770 9.410510 2 S 7.082996 11.126966 11.484266 3 Au 8.739038 10.952701 4.526794 4 S 7.463088 10.991051 2.448508 5 Au 9.532287 12.796434 7.045620 6 Au 11.674879 14.070696 8.471565 7 Au 7.289592 13.382194 5.347067 8 Au 7.661082 8.179560 6.942162 9 Au 5.503756 9.325469 8.433531 10 Au 8.318606 5.855882 5.423259 11 Au 12.305940 11.734872 7.131642 12 Au 14.213636 10.571489 8.656823 13 Au 11.762939 13.966994 5.652280 14 Au 14.347811 10.465708 5.728383 15 Au 7.184850 11.068996 6.872981 16 S 3.921327 8.174737 9.840607 17 S 16.217922 9.729408 4.398098 18 Au 12.604146 8.789252 7.161249 19 Au 10.830093 11.092057 9.454132 20 S 11.697991 12.219793 11.413128 21 Au 11.506582 10.710591 4.663595 22 S 12.307708 11.676461 2.561746 23 Au 12.650729 6.320898 8.559017 24 S 11.510501 16.170174 4.681221 25 S 11.150638 16.142356 9.573354 26 Au 10.437414 6.888105 6.994647 27 S 14.553019 5.326819 9.684389 28 Au 12.800124 6.328937 5.736221 29 S 14.758144 5.278858 4.794592 30 S 16.168341 9.729261 9.751725 31 Au 8.321922 5.782384 8.263534 32 S 6.712757 4.416730 9.426363 33 S 6.883923 4.682885 3.876816 34 S 6.961453 15.299241 3.922825 35 Au 10.013196 8.401378 9.378702 36 S 10.077893 6.936851 11.303230 37 Au 9.865171 8.369571 4.633430 38 S 10.527328 7.296543 2.559199 39 Au 6.974786 13.439901 8.175671 40 Au 5.436568 9.420596 5.636946 41 S 3.754402 8.114042 4.509473 42 S 6.521936 15.655221 8.970083 43 Au 5.346884 6.315732 9.618317 44 Au 5.333610 6.422508 4.156866 45 Au 8.830658 15.852567 9.359293 46 Au 9.247121 15.683254 4.319143 47 Au 15.351013 7.538850 9.711212 48 Au 15.456618 7.516148 4.581521 49 Au 10.824649 5.273539 3.719758 50 S 11.198737 3.094983 4.535429 51 Au 10.904583 3.159980 6.855677 52 Au 10.578561 4.961494 10.118409 53 S 10.736676 2.807717 9.166001 54 Au 13.845634 12.906967 3.858083 55 S 15.761694 13.825950 4.880638 56 Au 15.514796 13.714164 7.208362 57 Au 13.669912 12.994643 10.384301 58 S 15.750395 13.692058 9.544855 59 Au 5.515823 11.637139 3.601242 60 S 3.423019 12.312303 4.446182 61 Au 3.609595 12.399354 6.777478 62 Au 5.304544 11.907468 10.142310 63 S 3.362952 12.719214 9.078509 64 Au 9.941119 9.919110 6.983754 65 C 3.370359 8.793624 2.847467 66 C 7.534436 4.956520 2.179780 67 C 4.182978 8.697510 11.582527 68 C 7.248865 4.083297 11.153489 69 C 2.044604 11.538968 9.567807 70 C 3.272980 14.077792 3.952241 71 C 7.245544 9.222347 2.014153 72 C 8.025368 12.621553 11.987708 73 C 5.702442 15.607688 10.612402 74 C 11.471490 15.971332 11.374644 75 C 12.209869 16.254384 2.982273 76 C 6.900545 14.717097 2.182332 77 C 10.942974 12.771094 2.019433 78 C 15.707978 15.629747 4.551742 79 C 15.870993 15.469365 9.996574 80 C 12.256348 10.891605 12.539606 81 C 16.135826 10.229661 11.519468 82 C 14.204956 4.952483 11.452182 83 C 14.445702 4.706182 3.076294 84 C 15.883274 10.159287 2.644166 85 C 12.211882 7.936830 2.213569 86 C 9.784721 2.101142 3.917793 87 C 12.403480 2.171691 9.598521 88 C 11.600287 7.357344 12.230391 89 H 2.868394 8.006327 2.270769 90 H 4.272440 9.128910 2.325495 91 H 2.693528 9.643534 2.994792 92 H 6.758714 4.638451 1.471382 93 H 8.431552 4.336014 2.056619 94 H 7.796027 6.005719 2.009059 95 H 5.246947 8.765746 11.830299 96 H 3.691600 7.958104 12.228097 97 H 3.713926 9.681613 11.714169 98 H 8.030014 3.313706 11.109968 99 H 6.377074 3.702275 11.700436 100 H 7.638300 4.983241 11.639680 101 H 1.894134 11.635091 10.650635 102 H 2.316368 10.508292 9.311344 103 H 1.126733 11.829744 9.041104 104 H 2.342326 14.465540 4.385528 105 H 3.215229 14.113447 2.856889 106 H 4.128377 14.663613 4.307133 107 H 6.941729 8.627417 2.884453 108 H 8.210789 8.858654 1.639691 109 H 6.485963 9.157967 1.224437 110 H 8.235636 13.272540 11.130940 111 H 8.974753 12.283848 12.420672 112 H 7.435123 13.155579 12.743710 113 H 6.167892 14.875240 11.279318 114 H 4.653232 15.334716 10.442247 115 H 5.763019 16.612451 11.050442 116 H 11.044341 16.850454 11.873810 117 H 12.559426 15.948925 11.519856 118 H 11.031557 15.052725 11.777701 119 H 11.805845 17.152431 2.497443 120 H 11.954269 15.368196 2.395131 121 H 13.299167 16.334275 3.068688 122 H 5.910851 14.273409 2.011740 123 H 7.670244 13.966340 1.976610 124 H 7.040065 15.589058 1.530954 125 H 11.335948 13.454607 1.255901 126 H 10.513659 13.335203 2.857470 127 H 10.166806 12.129959 1.581635 128 H 15.755928 15.774954 3.465204 129 H 16.596252 16.073885 5.019223 130 H 14.800607 16.082554 4.965613 131 H 15.009325 16.033871 9.623768 132 H 16.797756 15.857874 9.555908 133 H 15.923709 15.532160 11.090548 134 H 11.357459 10.451168 12.989501 135 H 12.883535 11.334927 13.323306 136 H 12.812374 10.123258 11.992846 137 H 16.372582 11.300693 11.551428 138 H 16.909277 9.656700 12.046973 139 H 15.157753 10.053179 11.977495 140 H 13.356714 4.259067 11.500106 141 H 13.967931 5.856367 12.018270 142 H 15.104999 4.481416 11.868368 143 H 13.954264 3.727695 3.145825 144 H 15.415256 4.609037 2.570874 145 H 13.801831 5.400279 2.527982 146 H 16.065385 11.235047 2.529277 147 H 14.852864 9.927486 2.354976 148 H 16.585941 9.591328 2.020926 149 H 12.828046 7.957512 3.120909 150 H 12.100607 8.955791 1.823242 151 H 12.671263 7.292093 1.453396 152 H 8.827390 2.532701 4.230717 153 H 9.891713 1.087060 4.321898 154 H 9.851383 2.070012 2.822726 155 H 13.189051 2.861739 9.271727 156 H 12.527448 1.202973 9.097916 157 H 12.440786 2.028443 10.686094 158 H 12.433915 7.565402 11.550829 159 H 11.840685 6.517931 12.894031 160 H 11.372338 8.243479 12.831861 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000247 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.239618 Norm of Displacement of Cartesian Coordinates: 0.341665 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 82 -18978.9930755 -0.0003292 0.000894 0.086190 Step 82 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.329203E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.894169E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.861897E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.595336Ha -20.4129256Ha 1.48E-02 38.0m 1 Ef -18978.589595Ha -20.4071846Ha 1.16E-02 38.0m 2 Ef -18978.597575Ha -20.4151651Ha 2.52E-03 38.0m 3 Ef -18978.596887Ha -20.4144772Ha 1.22E-03 38.1m 4 Ef -18978.596781Ha -20.4143713Ha 8.38E-04 38.1m 5 Ef -18978.596739Ha -20.4143288Ha 5.34E-04 38.1m 6 Ef -18978.596740Ha -20.4143297Ha 9.02E-05 38.1m 7 Ef -18978.596757Ha -20.4143472Ha 4.30E-05 38.1m 8 Ef -18978.596764Ha -20.4143541Ha 2.20E-05 38.2m 9 Ef -18978.596766Ha -20.4143560Ha 1.24E-05 38.2m 10 Ef -18978.596767Ha -20.4143568Ha 6.43E-06 38.2m 11 Ef -18978.596767Ha -20.4143567Ha 2.74E-06 38.2m 12 Ef -18978.596767Ha -20.4143565Ha 1.52E-06 38.2m 13 Ef -18978.596767Ha -20.4143566Ha 8.88E-07 38.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17110Ha -4.656eV Energy of Lowest Unoccupied Molecular Orbital: -0.12077Ha -3.286eV 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 15.356000 19.741108 17.785092 -0.001123 0.003317 -0.001589 df S 13.385581 21.031170 21.695732 0.000355 -0.001850 0.000940 df Au 16.531158 20.695957 8.565448 -0.000396 0.000024 0.001479 df S 14.112866 20.759633 4.630250 -0.000723 -0.000501 -0.001627 df Au 18.019808 24.179519 13.317015 -0.002019 0.000766 0.001676 df Au 22.063607 26.583327 16.018531 0.003117 0.000948 0.001521 df Au 13.788368 25.293419 10.110699 0.000613 -0.000238 0.000129 df Au 14.482827 15.455320 13.117270 -0.000521 -0.001817 0.001681 df Au 10.399782 17.620593 15.917090 -0.004874 -0.003966 -0.000791 df Au 15.728808 11.056941 10.252808 -0.004232 -0.003446 -0.000031 df Au 23.262844 22.181959 13.477981 -0.002440 -0.003470 -0.001502 df Au 26.862958 19.969883 16.359943 -0.000484 0.002690 0.002533 df Au 22.228961 26.398683 10.682994 0.001494 -0.002208 -0.000806 df Au 27.120651 19.774368 10.830059 0.001462 0.000161 -0.000404 df Au 13.582749 20.918923 12.989182 0.005198 0.005346 -0.000227 df S 7.424348 15.440699 18.586055 0.000403 -0.000058 0.000610 df S 30.657549 18.387605 8.316064 0.000230 -0.000019 -0.000513 df Au 23.821616 16.605351 13.536742 0.001777 0.001299 0.001115 df Au 20.475618 20.956219 17.866033 0.000688 -0.001657 0.000405 df S 22.126462 23.086813 21.561203 -0.000410 -0.001083 -0.000758 df Au 21.757270 20.220842 8.819857 0.000612 0.003618 0.001383 df S 23.264415 22.052658 4.845189 0.000217 -0.000252 -0.001383 df Au 23.906967 11.940508 16.179670 0.000589 -0.000376 -0.000169 df S 21.760074 30.568445 8.849424 -0.001141 0.001197 0.000689 df S 21.069656 30.495346 18.102729 -0.001467 -0.000419 -0.001100 df Au 19.723728 13.011910 13.220685 -0.001434 0.000359 0.002826 df S 27.502640 10.055041 18.307114 0.000284 0.000359 0.000871 df Au 24.191231 11.953897 10.847877 -0.001328 0.000410 -0.000244 df S 27.895452 9.978857 9.067322 0.000281 -0.000009 -0.000264 df S 30.548525 18.376201 18.439763 -0.000993 -0.001473 -0.000175 df Au 15.719525 10.930713 15.615076 0.003966 0.003568 -0.002546 df S 12.684210 8.332980 17.802963 0.000821 -0.000611 0.001244 df S 13.008996 8.853598 7.328436 0.000122 0.000042 0.000014 df S 13.148570 28.944037 7.461126 -0.000118 -0.000425 -0.000310 df Au 18.928454 15.865050 17.729320 -0.001546 0.000371 0.000434 df S 19.051809 13.106077 21.369548 0.000762 0.000568 -0.000299 df Au 18.625539 15.805314 8.757737 0.000378 -0.000732 -0.000548 df S 19.892514 13.776460 4.838200 0.000784 0.000609 -0.000493 df Au 13.199123 25.391126 15.452326 -0.001547 -0.002507 0.000178 df Au 10.285660 17.791090 10.644803 0.001757 0.002884 0.003113 df S 7.094780 15.341825 8.508002 0.000595 0.000090 -0.001135 df S 12.325146 29.581283 16.935522 0.000720 -0.000471 -0.000690 df Au 10.115506 11.928806 18.163194 -0.000370 0.000564 -0.000212 df Au 10.076587 12.139815 7.855679 -0.000269 -0.000768 -0.000293 df Au 16.686932 29.953821 17.678047 -0.000306 0.000847 0.000643 df Au 17.470293 29.679421 8.196455 0.000456 -0.000290 0.000234 df Au 29.002252 14.237788 18.357614 0.000711 -0.000375 -0.001538 df Au 29.217427 14.205089 8.663915 -0.000224 0.000075 0.000632 df Au 20.463987 9.951905 7.029529 -0.001276 0.000067 -0.000401 df S 21.168390 5.835576 8.571625 0.000372 -0.000167 0.000160 df Au 20.604613 5.975380 12.952651 0.000215 0.000012 -0.000093 df Au 19.988780 9.371318 19.126809 -0.000072 0.000319 0.000167 df S 20.284029 5.304991 17.316369 -0.000003 -0.000263 -0.000064 df Au 26.157989 24.387591 7.297644 -0.000153 -0.000046 0.000001 df S 29.776522 26.130673 9.229070 0.000265 -0.001161 0.000065 df Au 29.322290 25.915546 13.628239 -0.000125 0.001357 -0.000072 df Au 25.846371 24.558100 19.620260 -0.000072 0.002558 0.001061 df S 29.773912 25.889806 18.042112 0.000427 -0.001927 -0.000804 df Au 10.435517 21.988601 6.806615 0.000024 0.000482 -0.000144 df S 6.478128 23.275826 8.391941 -0.000133 -0.001023 0.000566 df Au 6.810933 23.451729 12.801544 -0.000094 -0.000088 0.000410 df Au 10.030117 22.507427 19.158122 0.000306 0.000384 -0.000013 df S 6.359205 24.047472 17.156302 -0.000124 -0.000267 -0.000671 df Au 18.788903 18.743726 13.200592 0.000265 -0.002392 -0.004397 df C 6.366323 16.622591 5.366548 -0.000326 0.000084 -0.000261 df C 14.244181 9.374298 4.124386 0.000241 0.000247 0.000008 df C 7.906598 16.440889 21.877034 -0.000126 0.000088 0.000015 df C 13.689402 7.708853 21.068345 0.000059 -0.000065 0.000148 df C 3.865995 21.817698 18.085016 -0.000048 0.000331 0.000024 df C 6.189648 26.605881 7.442446 -0.000150 0.000514 0.000011 df C 13.686796 17.418993 3.804172 -0.000084 -0.000284 -0.000248 df C 15.167607 23.856445 22.637734 -0.000215 0.000032 -0.000336 df C 10.775381 29.510818 20.039332 -0.000102 0.000406 -0.000253 df C 21.670325 30.168696 21.507938 0.000322 0.000249 0.000037 df C 23.043387 30.699416 5.621803 -0.000056 -0.000234 -0.000108 df C 13.030877 27.857541 4.166563 -0.000357 0.000142 0.000467 df C 20.666574 24.101644 3.822597 0.000890 -0.000347 0.000197 df C 29.659425 29.539606 8.615057 0.000193 -0.000245 0.000082 df C 29.974908 29.253785 18.879476 0.000316 -0.000142 0.000150 df C 23.197250 20.578360 23.685555 -0.000436 0.000749 -0.000185 df C 30.490883 19.318256 21.780399 -0.000079 0.000015 0.000200 df C 26.843433 9.345672 21.645739 0.000038 -0.000211 0.000221 df C 27.311881 8.891784 5.822244 0.000100 -0.000128 -0.000103 df C 30.017340 19.202266 5.002818 -0.000087 0.000001 0.000164 df C 23.071547 14.993435 4.174993 0.000154 0.000313 0.000006 df C 18.487900 3.964823 7.413184 0.000308 0.000172 0.000257 df C 23.436147 4.104308 18.129877 -0.000002 0.000365 0.000062 df C 21.934417 13.907073 23.107042 0.000526 -0.000058 -0.000292 df H 5.414868 15.134132 4.280652 -0.000035 -0.000021 0.000033 df H 8.069362 17.256466 4.377061 0.000160 0.000074 -0.000076 df H 5.089733 18.229932 5.647811 0.000070 -0.000150 0.000080 df H 12.785184 8.765560 2.781442 -0.000062 0.000030 -0.000050 df H 15.947438 8.211812 3.900417 -0.000039 -0.000078 0.000054 df H 14.728744 11.359207 3.801918 -0.000097 -0.000145 0.000050 df H 9.915532 16.564662 22.353914 -0.000089 -0.000003 -0.000013 df H 6.969944 15.048608 23.096391 0.000060 -0.000077 -0.000043 df H 7.024672 18.303890 22.113394 -0.000078 0.000097 -0.000070 df H 15.172580 6.261054 20.994315 0.000064 0.000011 -0.000105 df H 12.041219 6.985814 22.098799 -0.000051 0.000073 0.000023 df H 14.414792 9.413087 21.989224 -0.000061 -0.000056 -0.000008 df H 3.606094 21.979108 20.136403 -0.000051 0.000001 0.000091 df H 4.370357 19.873071 17.577653 0.000120 -0.000191 0.000111 df H 2.123713 22.382208 17.111757 -0.000122 0.000033 -0.000108 df H 4.422692 27.336158 8.246152 -0.000043 0.000070 -0.000204 df H 6.091806 26.664193 5.371666 -0.000064 0.000020 -0.000095 df H 7.797469 27.721878 8.119596 -0.000048 -0.000141 -0.000038 df H 13.094004 16.297245 5.443828 -0.000080 0.000084 -0.000009 df H 15.510651 16.723521 3.104464 -0.000032 0.000214 -0.000026 df H 12.259119 17.313935 2.302861 -0.000069 0.000187 0.000142 df H 15.568792 25.080799 21.015404 0.000007 -0.000057 0.000130 df H 16.960576 23.219060 23.460359 0.000010 0.000010 0.000050 df H 14.055036 24.871584 24.064684 0.000014 0.000049 0.000040 df H 11.660902 28.141889 21.312362 0.000031 -0.000076 0.000091 df H 8.795314 28.982131 19.721780 -0.000116 -0.000149 -0.000004 df H 10.883582 31.417424 20.848661 -0.000015 0.000001 -0.000070 df H 20.865066 31.831007 22.450694 -0.000115 -0.000063 -0.000023 df H 23.725784 30.118903 21.782824 -0.000038 0.000042 -0.000001 df H 20.832768 28.434415 22.266829 -0.000119 -0.000037 0.000042 df H 22.297730 32.406979 4.710037 -0.000111 0.000108 -0.000105 df H 22.530267 29.027382 4.523199 0.000001 0.000134 0.000086 df H 25.105860 30.824656 5.763200 -0.000186 -0.000083 -0.000032 df H 11.167496 27.003946 3.846861 -0.000033 -0.000037 0.000020 df H 14.496397 26.452832 3.767533 -0.000067 0.000000 -0.000142 df H 13.278680 29.511072 2.939578 -0.000006 -0.000126 0.000112 df H 21.377847 25.339332 2.317245 0.000094 0.000115 -0.000093 df H 19.902208 25.221773 5.392171 -0.000410 0.000245 0.000026 df H 19.174038 22.870691 3.072513 -0.000202 -0.000219 -0.000220 df H 29.750635 29.820554 6.562515 0.000085 -0.000062 0.000028 df H 31.329671 30.387537 9.505649 0.000162 -0.000274 0.000122 df H 27.936862 30.385683 9.391799 0.000167 -0.000065 -0.000042 df H 28.348184 30.309171 18.155011 0.000165 0.000004 -0.000117 df H 31.731144 29.990291 18.059310 0.000086 -0.000450 0.000090 df H 30.058035 29.384162 20.946744 0.000034 -0.000169 -0.000104 df H 21.505960 19.741105 24.544505 0.000060 0.000019 0.000000 df H 24.388864 21.419745 25.159272 -0.000029 -0.000062 0.000048 df H 24.247695 19.130062 22.646257 0.000108 -0.000098 -0.000065 df H 30.933059 21.343229 21.843417 0.000042 0.000005 -0.000023 df H 31.958103 18.237945 22.771428 -0.000016 0.000002 0.000017 df H 28.646304 18.977117 22.650334 0.000000 0.000032 -0.000095 df H 25.228581 8.049939 21.736315 0.000069 0.000233 -0.000079 df H 26.409541 11.055352 22.720090 -0.000094 0.000039 0.000081 df H 28.539118 8.443174 22.428728 0.000192 0.000135 -0.000079 df H 26.365354 7.051781 5.953156 0.000051 -0.000024 0.000066 df H 29.147361 8.687764 4.877724 -0.000029 0.000226 -0.000043 df H 26.114248 10.211840 4.774212 -0.000064 -0.000040 0.000057 df H 30.349680 21.237635 4.790164 0.000035 0.000021 -0.000027 df H 28.072849 18.752918 4.456505 0.000003 0.000103 -0.000023 df H 31.352513 18.140929 3.822430 -0.000084 0.000033 -0.000064 df H 24.239296 15.039275 5.887073 -0.000063 0.000020 0.000046 df H 22.854362 16.913884 3.427278 -0.000039 -0.000095 -0.000040 df H 23.937125 13.768777 2.742171 -0.000077 0.000049 0.000028 df H 16.681950 4.779775 8.014429 0.000052 -0.000081 -0.000017 df H 18.691132 2.045947 8.170522 0.000070 0.000096 -0.000158 df H 18.602990 3.908480 5.342987 0.000110 -0.000074 -0.000099 df H 24.919124 5.405486 17.503578 -0.000180 -0.000213 -0.000043 df H 23.666805 2.270738 17.188010 0.000024 -0.000066 -0.000116 df H 23.513844 3.840976 20.185663 0.000144 -0.000054 0.000061 df H 23.503620 14.308040 21.818178 -0.000214 -0.000091 0.000198 df H 22.399387 12.322521 24.359871 -0.000078 0.000095 0.000010 df H 21.499617 15.576966 24.249512 -0.000208 -0.000021 0.000003 df binding energy -20.8110396Ha -566.29744eV -13059.385kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.5708942Ha Electrostatic = 4.5158792Ha Exchange-correlation = 7.3347361Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3966830Ha ===================== Total DFT-D energy = -18978.9934497Ha Total Energy Binding E Time Iter Ef -18978.993450Ha -20.8110396Ha 38.4m 15 Df binding energy extrapolated to T=0K -20.8110396 Ha -566.29744 eV Evaluating last optimization step: Predicted energy change = -0.000247 Ha Actual energy change = -0.000374 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.126045 10.446545 9.411465 2 S 7.083345 11.129216 11.480887 3 Au 8.747912 10.951829 4.532640 4 S 7.468207 10.985524 2.450223 5 Au 9.535672 12.795251 7.047061 6 Au 11.675558 14.067291 8.476641 7 Au 7.296490 13.384701 5.350351 8 Au 7.663982 8.178603 6.941360 9 Au 5.503328 9.324416 8.422961 10 Au 8.323327 5.851081 5.425552 11 Au 12.310167 11.738187 7.132241 12 Au 14.215265 10.567607 8.657309 13 Au 11.763060 13.969582 5.653197 14 Au 14.351631 10.464145 5.731021 15 Au 7.187681 11.069817 6.873579 16 S 3.928796 8.170866 9.835317 17 S 16.223276 9.730302 4.400671 18 Au 12.605857 8.787173 7.163336 19 Au 10.835231 11.089553 9.454298 20 S 11.708819 12.217015 11.409697 21 Au 11.513452 10.700409 4.667267 22 S 12.310998 11.669764 2.563963 23 Au 12.651022 6.318645 8.561913 24 S 11.514935 16.176125 4.682913 25 S 11.149582 16.137442 9.579552 26 Au 10.437348 6.885606 6.996085 27 S 14.553770 5.320898 9.687707 28 Au 12.801448 6.325730 5.740449 29 S 14.761637 5.280584 4.798220 30 S 16.165583 9.724267 9.757903 31 Au 8.318414 5.784284 8.263142 32 S 6.712195 4.409623 9.420922 33 S 6.884064 4.685122 3.878041 34 S 6.957923 15.316525 3.948258 35 Au 10.016507 8.395423 9.381952 36 S 10.081783 6.935437 11.308278 37 Au 9.856211 8.363812 4.634395 38 S 10.526665 7.290189 2.560265 39 Au 6.984675 13.436405 8.177019 40 Au 5.442937 9.414639 5.632987 41 S 3.754396 8.118544 4.502241 42 S 6.522187 15.653741 8.961892 43 Au 5.352895 6.312452 9.611548 44 Au 5.332300 6.424113 4.157046 45 Au 8.830344 15.850880 9.354819 46 Au 9.244881 15.705673 4.337377 47 Au 15.347331 7.534313 9.714431 48 Au 15.461197 7.517010 4.584746 49 Au 10.829075 5.266321 3.719867 50 S 11.201829 3.088054 4.535909 51 Au 10.903492 3.162035 6.854248 52 Au 10.577607 4.959088 10.121471 53 S 10.733846 2.807280 9.163428 54 Au 13.842212 12.905358 3.861747 55 S 15.757057 13.827757 4.883814 56 Au 15.516688 13.713916 7.211754 57 Au 13.677311 12.995587 10.382594 58 S 15.755676 13.700296 9.547474 59 Au 5.522238 11.635866 3.601906 60 S 3.428078 12.317036 4.440824 61 Au 3.604191 12.410121 6.774286 62 Au 5.307710 11.910418 10.138042 63 S 3.365147 12.725374 9.078724 64 Au 9.942659 9.918753 6.985453 65 C 3.368913 8.796296 2.839855 66 C 7.537696 4.960665 2.182531 67 C 4.183992 8.700144 11.576828 68 C 7.244120 4.079349 11.148888 69 C 2.045797 11.545428 9.570178 70 C 3.275420 14.079226 3.938373 71 C 7.242740 9.217734 2.013081 72 C 8.026352 12.624287 11.979373 73 C 5.702086 15.616452 10.604358 74 C 11.467442 15.964587 11.381511 75 C 12.194035 16.245431 2.974930 76 C 6.895643 14.741576 2.204850 77 C 10.936280 12.754041 2.022831 78 C 15.695092 15.631686 4.558892 79 C 15.862038 15.480436 9.990588 80 C 12.275456 10.889599 12.533856 81 C 16.135080 10.222781 11.525691 82 C 14.204933 4.945517 11.454432 83 C 14.452825 4.705330 3.080999 84 C 15.884492 10.161402 2.647377 85 C 12.208937 7.934184 2.209311 86 C 9.783375 2.098094 3.922888 87 C 12.401875 2.171906 9.593918 88 C 11.607193 7.359306 12.227720 89 H 2.865425 8.008638 2.265223 90 H 4.270122 9.131728 2.316241 91 H 2.693371 9.646865 2.988693 92 H 6.765628 4.638534 1.471876 93 H 8.439021 4.345504 2.064012 94 H 7.794116 6.011034 2.011888 95 H 5.247074 8.765641 11.829182 96 H 3.688335 7.963380 12.222084 97 H 3.717296 9.686001 11.701904 98 H 8.028983 3.313207 11.109713 99 H 6.371939 3.696733 11.694181 100 H 7.627980 4.981191 11.636196 101 H 1.908263 11.630843 10.655726 102 H 2.312693 10.516376 9.301693 103 H 1.123820 11.844154 9.055152 104 H 2.340388 14.465672 4.363676 105 H 3.223645 14.110083 2.842563 106 H 4.126243 14.669786 4.296705 107 H 6.929049 8.624131 2.880749 108 H 8.207883 8.849706 1.642812 109 H 6.487247 9.162140 1.218621 110 H 8.238650 13.272187 11.120873 111 H 8.975150 12.286998 12.414687 112 H 7.437605 13.161475 12.734482 113 H 6.170684 14.892046 11.278016 114 H 4.654280 15.336683 10.436316 115 H 5.759344 16.625385 11.032636 116 H 11.041317 16.844243 11.880396 117 H 12.555144 15.938237 11.526974 118 H 11.024226 15.046844 11.783098 119 H 11.799451 17.149035 2.492444 120 H 11.922504 15.360629 2.393574 121 H 13.285449 16.311706 3.049754 122 H 5.909584 14.289873 2.035671 123 H 7.671163 13.998236 1.993693 124 H 7.026775 15.616587 1.555558 125 H 11.312669 13.408997 1.226233 126 H 10.531795 13.346787 2.853414 127 H 10.146464 12.102648 1.625904 128 H 15.743358 15.780357 3.472733 129 H 16.578948 16.080392 5.030173 130 H 14.783551 16.079411 4.969926 131 H 15.001213 16.038923 9.607218 132 H 16.791398 15.870178 9.556575 133 H 15.906027 15.549429 11.084540 134 H 11.380464 10.446543 12.988393 135 H 12.906031 11.334841 13.313713 136 H 12.831328 10.123193 11.983883 137 H 16.369070 11.294350 11.559039 138 H 16.911500 9.651105 12.050121 139 H 15.158971 10.042258 11.986041 140 H 13.350390 4.259844 11.502363 141 H 13.975327 5.850241 12.022954 142 H 15.102251 4.467935 11.868772 143 H 13.951945 3.731642 3.150275 144 H 15.424119 4.597367 2.581181 145 H 13.819065 5.403873 2.526404 146 H 16.060359 11.238472 2.534846 147 H 14.855512 9.923617 2.358281 148 H 16.591035 9.599766 2.022743 149 H 12.826883 7.958442 3.115305 150 H 12.094008 8.950442 1.813637 151 H 12.666981 7.286123 1.451095 152 H 8.827708 2.529348 4.241053 153 H 9.890921 1.082669 4.323654 154 H 9.844279 2.068279 2.827387 155 H 13.186632 2.860460 9.262495 156 H 12.523934 1.201623 9.095503 157 H 12.442991 2.032557 10.681793 158 H 12.437580 7.571489 11.545682 159 H 11.853245 6.520797 12.890688 160 H 11.377107 8.242976 12.832289 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000245 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.276863 Norm of Displacement of Cartesian Coordinates: 0.375335 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 83 -18978.9934497 -0.0003742 0.001055 0.104511 Step 83 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.374186E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.105512E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.104511E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.595070Ha -20.4126600Ha 1.48E-02 38.4m 1 Ef -18978.589732Ha -20.4073218Ha 1.16E-02 38.5m 2 Ef -18978.597706Ha -20.4152960Ha 2.51E-03 38.5m 3 Ef -18978.597029Ha -20.4146193Ha 1.23E-03 38.5m 4 Ef -18978.596920Ha -20.4145097Ha 8.26E-04 38.5m 5 Ef -18978.596880Ha -20.4144697Ha 5.31E-04 38.5m 6 Ef -18978.596881Ha -20.4144714Ha 8.97E-05 38.6m 7 Ef -18978.596900Ha -20.4144899Ha 3.99E-05 38.6m 8 Ef -18978.596904Ha -20.4144941Ha 1.87E-05 38.6m 9 Ef -18978.596906Ha -20.4144956Ha 1.10E-05 38.6m 10 Ef -18978.596906Ha -20.4144963Ha 6.71E-06 38.6m 11 Ef -18978.596907Ha -20.4144974Ha 2.44E-06 38.7m 12 Ef -18978.596908Ha -20.4144979Ha 1.06E-06 38.7m 13 Ef -18978.596908Ha -20.4144980Ha 6.52E-07 38.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17129Ha -4.661eV Energy of Lowest Unoccupied Molecular Orbital: -0.12074Ha -3.286eV 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 15.367463 19.739403 17.785162 -0.001222 0.003543 -0.001287 df S 13.390524 21.038055 21.687581 0.000267 -0.001702 0.000838 df Au 16.549799 20.692526 8.575829 0.000291 -0.000278 0.001665 df S 14.126350 20.746433 4.637255 -0.000738 -0.000383 -0.001711 df Au 18.025720 24.177491 13.316596 -0.002343 0.000776 0.001833 df Au 22.064858 26.576758 16.024299 0.003109 0.000768 0.001650 df Au 13.799920 25.302255 10.112974 0.000620 0.000027 0.000158 df Au 14.489578 15.452394 13.114002 -0.000577 -0.001845 0.001807 df Au 10.401661 17.620493 15.895980 -0.004900 -0.004139 -0.001443 df Au 15.738101 11.046094 10.256109 -0.003956 -0.003360 0.000265 df Au 23.271034 22.189255 13.476006 -0.002361 -0.003217 -0.001083 df Au 26.865631 19.962944 16.355286 -0.000477 0.002408 0.002226 df Au 22.227561 26.405206 10.679998 0.001631 -0.002387 -0.001098 df Au 27.127812 19.770686 10.834355 0.001454 0.000216 -0.000337 df Au 13.587115 20.919384 12.988060 0.005338 0.005558 0.000098 df S 7.437943 15.438377 18.573328 0.000712 -0.000345 0.000416 df S 30.668183 18.388988 8.321466 0.000325 0.000006 -0.000351 df Au 23.824123 16.601147 13.539359 0.001993 0.001300 0.001248 df Au 20.486665 20.952365 17.863323 0.000770 -0.001216 0.000491 df S 22.143175 23.075851 21.558080 -0.000110 -0.000575 -0.001319 df Au 21.770316 20.194249 8.825345 0.000452 0.003782 0.001159 df S 23.265786 22.032872 4.849309 0.000489 -0.000338 -0.001197 df Au 23.906618 11.937608 16.185979 0.000583 -0.000374 -0.000150 df S 21.767540 30.578531 8.844914 -0.000807 0.001359 0.000778 df S 21.066945 30.485040 18.111850 -0.001592 -0.000545 -0.001035 df Au 19.723208 13.005788 13.223038 -0.001797 0.000281 0.002679 df S 27.501804 10.047895 18.315690 0.000362 0.000199 0.001178 df Au 24.193127 11.947037 10.855463 -0.001291 0.000388 -0.000081 df S 27.900781 9.982093 9.073277 0.000201 0.000010 -0.000493 df S 30.548265 18.371808 18.440832 -0.001031 -0.001320 0.000114 df Au 15.712347 10.933548 15.615225 0.003815 0.003812 -0.002718 df S 12.677838 8.323970 17.791400 0.000523 -0.000430 0.001402 df S 13.005144 8.861511 7.330458 0.000157 0.000061 -0.000097 df S 13.139349 28.982742 7.507101 -0.000349 -0.000212 0.000069 df Au 18.934925 15.851457 17.734814 -0.001386 -0.000333 0.000656 df S 19.059742 13.100331 21.379507 0.000807 0.000720 -0.000112 df Au 18.607646 15.790803 8.761122 -0.000063 -0.000713 -0.000422 df S 19.887441 13.755534 4.844403 0.000714 0.000592 -0.000676 df Au 13.218639 25.387155 15.453330 -0.001107 -0.002806 -0.000163 df Au 10.303017 17.778595 10.631794 0.001687 0.002433 0.003392 df S 7.096337 15.360166 8.485477 0.000913 0.000311 -0.001359 df S 12.324669 29.580943 16.919244 0.000745 -0.000409 -0.000739 df Au 10.122903 11.925299 18.149153 -0.000113 0.000427 -0.000218 df Au 10.073926 12.151799 7.848458 -0.000380 -0.000626 -0.000105 df Au 16.686190 29.954312 17.661793 -0.000303 0.000858 0.000461 df Au 17.462429 29.732219 8.226283 0.000403 0.000137 0.000070 df Au 28.998650 14.233241 18.360653 0.000641 -0.000357 -0.001670 df Au 29.227473 14.206136 8.670588 -0.000231 -0.000008 0.000609 df Au 20.472333 9.930239 7.034346 -0.001214 -0.000360 -0.000205 df S 21.176741 5.814307 8.572321 0.000548 -0.000257 0.000301 df Au 20.603550 5.973770 12.949393 0.000096 0.000224 -0.000219 df Au 19.987531 9.363941 19.132149 0.000054 0.000120 0.000202 df S 20.277630 5.302063 17.311049 -0.000116 -0.000395 -0.000373 df Au 26.150564 24.376947 7.302803 -0.000313 -0.000202 0.000014 df S 29.761986 26.133142 9.238577 0.000233 -0.000950 0.000126 df Au 29.316436 25.913333 13.638856 -0.000156 0.001086 0.000074 df Au 25.855146 24.557173 19.622694 -0.000236 0.002463 0.001211 df S 29.776138 25.908392 18.051860 0.000339 -0.001843 -0.000750 df Au 10.453976 21.990642 6.811991 0.000107 0.000012 -0.000185 df S 6.495835 23.297316 8.384130 -0.000083 -0.000429 -0.000060 df Au 6.801022 23.476987 12.799255 -0.000307 -0.000023 0.000183 df Au 10.035910 22.511730 19.152749 0.000500 0.000395 0.000175 df S 6.359971 24.053390 17.163231 0.000267 -0.000098 0.000025 df Au 18.791455 18.742163 13.202152 -0.000031 -0.002089 -0.004912 df C 6.368858 16.640190 5.344384 -0.000451 -0.000143 -0.000333 df C 14.246777 9.378082 4.128314 0.000216 0.000136 -0.000042 df C 7.917145 16.443103 21.864864 -0.000397 0.000394 0.000290 df C 13.676614 7.710122 21.058619 -0.000087 -0.000070 -0.000380 df C 3.870886 21.815143 18.091783 -0.000680 0.000355 0.000125 df C 6.201930 26.621447 7.426538 -0.000071 0.000135 -0.000111 df C 13.688117 17.403646 3.818859 -0.000064 -0.000757 -0.000030 df C 15.174739 23.864827 22.617124 -0.000547 -0.000047 -0.000697 df C 10.780806 29.520675 20.027077 -0.000245 0.000530 -0.000100 df C 21.652815 30.149238 21.519078 0.000488 0.000357 0.000214 df C 23.010999 30.684089 5.600536 -0.001051 -0.000561 -0.000463 df C 13.029009 27.907443 4.206253 -0.000450 0.000083 0.000408 df C 20.650027 24.069144 3.837622 0.000394 -0.000134 0.000293 df C 29.635433 29.541109 8.624963 0.000611 -0.000449 0.000122 df C 29.941583 29.277431 18.875915 -0.000090 -0.000171 0.000004 df C 23.228268 20.561702 23.672331 -0.000446 0.000393 0.000020 df C 30.500444 19.317799 21.779190 -0.000099 0.000077 0.000028 df C 26.834304 9.342499 21.651830 0.000250 -0.000424 -0.000129 df C 27.323774 8.895465 5.828705 0.000087 -0.000164 0.000261 df C 30.021518 19.203777 5.008355 -0.000326 0.000009 0.000000 df C 23.062350 14.979363 4.171681 0.000213 0.000693 -0.000008 df C 18.485906 3.955121 7.418673 0.000249 0.000482 0.000327 df C 23.431012 4.104304 18.127702 0.000067 0.000279 0.000220 df C 21.947433 13.909107 23.102500 0.000464 0.000047 -0.000822 df H 5.413593 15.152633 4.261008 -0.000035 -0.000020 0.000114 df H 8.071501 17.272083 4.353191 0.000088 0.000150 -0.000023 df H 5.096394 18.250675 5.627096 0.000115 -0.000078 0.000098 df H 12.793953 8.760531 2.782726 -0.000077 0.000060 -0.000051 df H 15.956784 8.223890 3.914636 -0.000001 -0.000001 0.000118 df H 14.724348 11.364116 3.801913 -0.000099 -0.000105 0.000013 df H 9.925801 16.553854 22.346902 -0.000074 -0.000055 0.000019 df H 6.969819 15.057089 23.083041 0.000136 -0.000119 -0.000054 df H 7.046724 18.311712 22.094909 0.000021 -0.000002 -0.000109 df H 15.166804 6.268867 20.995719 0.000111 0.000033 -0.000042 df H 12.028710 6.985076 22.088189 -0.000045 0.000171 0.000072 df H 14.392045 9.419441 21.978680 -0.000072 -0.000016 0.000078 df H 3.638006 21.949660 20.148395 0.000144 -0.000190 0.000136 df H 4.368445 19.876741 17.555005 0.000156 -0.000155 0.000086 df H 2.118621 22.393576 17.145297 -0.000039 -0.000034 -0.000134 df H 4.425386 27.343621 8.217083 -0.000121 0.000046 -0.000148 df H 6.116187 26.675536 5.355290 -0.000105 -0.000022 -0.000067 df H 7.798724 27.747519 8.113821 -0.000068 -0.000053 0.000091 df H 13.077881 16.290508 5.457971 -0.000149 0.000123 -0.000002 df H 15.512042 16.696781 3.130861 -0.000020 0.000263 -0.000127 df H 12.269405 17.305098 2.308284 -0.000093 0.000231 0.000053 df H 15.577276 25.082394 20.989917 0.000061 -0.000073 0.000096 df H 16.967640 23.228936 23.442153 0.000066 0.000018 0.000159 df H 14.066063 24.886256 24.042848 0.000090 0.000006 0.000156 df H 11.676773 28.165551 21.307500 0.000025 -0.000054 0.000099 df H 8.803510 28.978109 19.716445 -0.000048 -0.000251 -0.000007 df H 10.881498 31.433069 20.822771 0.000062 -0.000055 -0.000139 df H 20.850565 31.812926 22.461730 -0.000185 -0.000081 -0.000055 df H 23.707111 30.088342 21.798903 -0.000055 -0.000059 -0.000078 df H 20.805002 28.416974 22.270806 -0.000151 0.000006 0.000024 df H 22.284858 32.403980 4.696264 0.000160 0.000240 -0.000000 df H 22.466202 29.017083 4.510187 0.000227 0.000125 0.000202 df H 25.077248 30.782128 5.719180 -0.000019 0.000045 0.000032 df H 11.175419 27.034054 3.885595 0.000023 -0.000070 0.000024 df H 14.509869 26.519754 3.803292 -0.000054 0.000027 -0.000131 df H 13.259521 29.565993 2.981764 0.000107 -0.000118 -0.000029 df H 21.324098 25.246751 2.267958 -0.000056 -0.000066 -0.000252 df H 19.949009 25.244715 5.395433 -0.000108 0.000364 0.000096 df H 19.124848 22.827839 3.177024 -0.000194 -0.000347 -0.000320 df H 29.732679 29.822350 6.572579 -0.000057 -0.000010 -0.000005 df H 31.297066 30.397366 9.523456 0.000069 -0.000208 0.000177 df H 27.904737 30.381544 9.391040 0.000074 0.000010 -0.000104 df H 28.312570 30.316510 18.134393 0.000244 -0.000004 -0.000129 df H 31.699649 30.025118 18.069029 0.000207 -0.000464 0.000229 df H 30.009139 29.416878 20.943392 0.000127 -0.000141 -0.000060 df H 21.542880 19.719335 24.537092 0.000095 -0.000016 -0.000019 df H 24.426497 21.402950 25.140685 0.000032 -0.000026 -0.000018 df H 24.276861 19.119421 22.622893 0.000181 -0.000059 -0.000037 df H 30.935868 21.344321 21.838994 0.000064 -0.000001 -0.000002 df H 31.976296 18.243720 22.763870 -0.000040 -0.000008 -0.000022 df H 28.661932 18.970185 22.658945 0.000033 -0.000007 -0.000051 df H 25.205124 8.064223 21.742629 -0.000076 0.000300 -0.000041 df H 26.416548 11.056603 22.726442 -0.000161 0.000092 0.000138 df H 28.520338 8.425187 22.437561 0.000156 0.000253 -0.000060 df H 26.354266 7.067188 5.954983 0.000035 0.000016 0.000013 df H 29.162583 8.665981 4.896595 -0.000000 0.000221 -0.000079 df H 26.150436 10.228411 4.769034 0.000003 0.000023 -0.000013 df H 30.338969 21.242002 4.799576 0.000111 0.000005 -0.000030 df H 28.080786 18.739691 4.461389 0.000020 0.000089 0.000001 df H 31.366704 18.155693 3.827387 -0.000027 0.000082 -0.000041 df H 24.232920 15.033271 5.881547 -0.000032 -0.000117 0.000038 df H 22.838766 16.894937 3.413860 -0.000087 -0.000183 -0.000133 df H 23.927628 13.748775 2.743528 -0.000055 -0.000042 0.000050 df H 16.684143 4.771836 8.029660 0.000047 -0.000128 0.000011 df H 18.687191 2.032451 8.167617 0.000091 -0.000016 -0.000187 df H 18.591607 3.904902 5.347809 0.000082 -0.000116 -0.000123 df H 24.913716 5.403286 17.495462 -0.000098 -0.000180 -0.000100 df H 23.661196 2.266798 17.193418 0.000019 -0.000056 -0.000132 df H 23.509571 3.851439 20.184552 0.000110 0.000051 0.000012 df H 23.509857 14.319583 21.807934 -0.000140 -0.000037 0.000147 df H 22.425235 12.325766 24.352723 -0.000096 0.000096 0.000205 df H 21.510406 15.573770 24.252122 -0.000245 -0.000060 0.000165 df binding energy -20.8114204Ha -566.30780eV -13059.624kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.6261434Ha Electrostatic = 4.5708769Ha Exchange-correlation = 7.3348461Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3969223Ha ===================== Total DFT-D energy = -18978.9938304Ha Total Energy Binding E Time Iter Ef -18978.993830Ha -20.8114204Ha 38.8m 15 Df binding energy extrapolated to T=0K -20.8114204 Ha -566.30780 eV Evaluating last optimization step: Predicted energy change = -0.000245 Ha Actual energy change = -0.000381 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.132111 10.445642 9.411503 2 S 7.085960 11.132859 11.476573 3 Au 8.757776 10.950013 4.538133 4 S 7.475343 10.978539 2.453929 5 Au 9.538800 12.794177 7.046839 6 Au 11.676220 14.063815 8.479694 7 Au 7.302603 13.389377 5.351555 8 Au 7.667554 8.177055 6.939631 9 Au 5.504322 9.324363 8.411790 10 Au 8.328244 5.845341 5.427299 11 Au 12.314501 11.742048 7.131195 12 Au 14.216680 10.563935 8.654845 13 Au 11.762318 13.973033 5.651612 14 Au 14.355420 10.462196 5.733294 15 Au 7.189992 11.070061 6.872985 16 S 3.935990 8.169637 9.828582 17 S 16.228904 9.731033 4.403530 18 Au 12.607183 8.784949 7.164720 19 Au 10.841076 11.087514 9.452864 20 S 11.717664 12.211215 11.408045 21 Au 11.520355 10.686336 4.670172 22 S 12.311723 11.659294 2.566144 23 Au 12.650837 6.317110 8.565251 24 S 11.518886 16.181462 4.680527 25 S 11.148147 16.131989 9.584378 26 Au 10.437072 6.882367 6.997330 27 S 14.553328 5.317117 9.692246 28 Au 12.802452 6.322100 5.744464 29 S 14.764458 5.282296 4.801371 30 S 16.165445 9.721942 9.758468 31 Au 8.314616 5.785785 8.263221 32 S 6.708823 4.404855 9.414804 33 S 6.882026 4.689310 3.879111 34 S 6.953044 15.337007 3.972587 35 Au 10.019931 8.388230 9.384859 36 S 10.085981 6.932396 11.313548 37 Au 9.846742 8.356133 4.636186 38 S 10.523980 7.279115 2.563548 39 Au 6.995003 13.434304 8.177550 40 Au 5.452122 9.408027 5.626103 41 S 3.755220 8.128250 4.490321 42 S 6.521934 15.653561 8.953278 43 Au 5.356810 6.310596 9.604118 44 Au 5.330892 6.430455 4.153225 45 Au 8.829951 15.851139 9.346218 46 Au 9.240720 15.733613 4.353161 47 Au 15.345425 7.531907 9.716039 48 Au 15.466512 7.517563 4.588278 49 Au 10.833492 5.254856 3.722416 50 S 11.206249 3.076799 4.536277 51 Au 10.902929 3.161183 6.852524 52 Au 10.576946 4.955184 10.124297 53 S 10.730460 2.805731 9.160613 54 Au 13.838283 12.899725 3.864477 55 S 15.749365 13.829063 4.888845 56 Au 15.513590 13.712745 7.217372 57 Au 13.681954 12.995096 10.383882 58 S 15.756854 13.710131 9.552633 59 Au 5.532006 11.636947 3.604750 60 S 3.437448 12.328409 4.436691 61 Au 3.598946 12.423486 6.773074 62 Au 5.310775 11.912695 10.135198 63 S 3.365552 12.728506 9.082391 64 Au 9.944010 9.917925 6.986278 65 C 3.370255 8.805609 2.828126 66 C 7.539069 4.962667 2.184610 67 C 4.189572 8.701315 11.570388 68 C 7.237352 4.080021 11.143741 69 C 2.048385 11.544077 9.573759 70 C 3.281920 14.087463 3.929955 71 C 7.243439 9.209613 2.020853 72 C 8.030126 12.628722 11.968466 73 C 5.704957 15.621668 10.597873 74 C 11.458176 15.954290 11.387406 75 C 12.176896 16.237321 2.963676 76 C 6.894654 14.767983 2.225853 77 C 10.927524 12.736842 2.030782 78 C 15.682396 15.632482 4.564134 79 C 15.844403 15.492949 9.988704 80 C 12.291870 10.880784 12.526858 81 C 16.140140 10.222539 11.525051 82 C 14.200102 4.943837 11.457655 83 C 14.459119 4.707277 3.084418 84 C 15.886703 10.162201 2.650307 85 C 12.204070 7.926738 2.207558 86 C 9.782320 2.092960 3.925793 87 C 12.399158 2.171904 9.592767 88 C 11.614081 7.360383 12.225317 89 H 2.864750 8.018428 2.254828 90 H 4.271254 9.139993 2.303610 91 H 2.696896 9.657842 2.977731 92 H 6.770268 4.635873 1.472555 93 H 8.443967 4.351895 2.071536 94 H 7.791789 6.013631 2.011886 95 H 5.252508 8.759922 11.825471 96 H 3.688269 7.967868 12.215019 97 H 3.728966 9.690141 11.692122 98 H 8.025927 3.317341 11.110456 99 H 6.365319 3.696343 11.688566 100 H 7.615942 4.984554 11.630617 101 H 1.925150 11.615260 10.662072 102 H 2.311682 10.518318 9.289709 103 H 1.121126 11.850170 9.072900 104 H 2.341813 14.469621 4.348293 105 H 3.236547 14.116085 2.833898 106 H 4.126907 14.683355 4.293649 107 H 6.920517 8.620566 2.888234 108 H 8.208619 8.835556 1.656780 109 H 6.492690 9.157463 1.221491 110 H 8.243139 13.273031 11.107386 111 H 8.978889 12.292224 12.405053 112 H 7.443440 13.169239 12.722927 113 H 6.179082 14.904568 11.275444 114 H 4.658617 15.334555 10.433493 115 H 5.758241 16.633664 11.018936 116 H 11.033644 16.834676 11.886235 117 H 12.545263 15.922065 11.535482 118 H 11.009533 15.037615 11.785203 119 H 11.792639 17.147448 2.485156 120 H 11.888602 15.355179 2.386688 121 H 13.270308 16.289201 3.026460 122 H 5.913777 14.305805 2.056168 123 H 7.678292 14.033649 2.012615 124 H 7.016636 15.645650 1.577882 125 H 11.284227 13.360005 1.200151 126 H 10.556561 13.358928 2.855140 127 H 10.120434 12.079972 1.681209 128 H 15.733856 15.781308 3.478059 129 H 16.561694 16.085594 5.039596 130 H 14.766551 16.077221 4.969524 131 H 14.982367 16.042806 9.596307 132 H 16.774732 15.888608 9.561718 133 H 15.880152 15.566741 11.082766 134 H 11.400001 10.435023 12.984470 135 H 12.925946 11.325953 13.303877 136 H 12.846761 10.117562 11.971520 137 H 16.370556 11.294928 11.556698 138 H 16.921127 9.654161 12.046121 139 H 15.167241 10.038589 11.990597 140 H 13.337977 4.267403 11.505704 141 H 13.979035 5.850902 12.026315 142 H 15.092313 4.458417 11.873446 143 H 13.946077 3.739795 3.151241 144 H 15.432174 4.585840 2.591167 145 H 13.838215 5.412642 2.523664 146 H 16.054691 11.240783 2.539826 147 H 14.859712 9.916618 2.360865 148 H 16.598545 9.607579 2.025366 149 H 12.823509 7.955264 3.112381 150 H 12.085754 8.940416 1.806537 151 H 12.661955 7.275538 1.451813 152 H 8.828868 2.525147 4.249113 153 H 9.888836 1.075527 4.322117 154 H 9.838255 2.066385 2.829939 155 H 13.183771 2.859296 9.258200 156 H 12.520965 1.199538 9.098365 157 H 12.440729 2.038094 10.681205 158 H 12.440881 7.577597 11.540262 159 H 11.866923 6.522514 12.886906 160 H 11.382817 8.241284 12.833670 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000210 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.239615 Norm of Displacement of Cartesian Coordinates: 0.343499 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 84 -18978.9938304 -0.0003807 0.001054 0.084726 Step 84 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.380747E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.105424E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.847261E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.595632Ha -20.4132223Ha 1.48E-02 38.9m 1 Ef -18978.589827Ha -20.4074168Ha 1.16E-02 38.9m 2 Ef -18978.597797Ha -20.4153866Ha 2.51E-03 38.9m 3 Ef -18978.597123Ha -20.4147130Ha 1.23E-03 38.9m 4 Ef -18978.597014Ha -20.4146035Ha 8.26E-04 38.9m 5 Ef -18978.596975Ha -20.4145652Ha 5.45E-04 39.0m 6 Ef -18978.596976Ha -20.4145660Ha 8.97E-05 39.0m 7 Ef -18978.596994Ha -20.4145840Ha 4.09E-05 39.0m 8 Ef -18978.596999Ha -20.4145893Ha 1.98E-05 39.0m 9 Ef -18978.597001Ha -20.4145909Ha 1.13E-05 39.0m 10 Ef -18978.597002Ha -20.4145916Ha 6.48E-06 39.1m 11 Ef -18978.597002Ha -20.4145922Ha 2.55E-06 39.1m 12 Ef -18978.597002Ha -20.4145924Ha 1.23E-06 39.1m 13 Ef -18978.597003Ha -20.4145926Ha 7.48E-07 39.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17143Ha -4.665eV Energy of Lowest Unoccupied Molecular Orbital: -0.12076Ha -3.286eV 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 15.376055 19.736488 17.783277 -0.001373 0.003632 -0.001029 df S 13.399244 21.046663 21.680259 0.000215 -0.001583 0.000656 df Au 16.564118 20.688922 8.582044 0.000708 -0.000617 0.001458 df S 14.140230 20.738628 4.646115 -0.000638 -0.000165 -0.001442 df Au 18.028463 24.176201 13.312933 -0.002461 0.000805 0.001990 df Au 22.065111 26.572574 16.023590 0.003097 0.000650 0.001661 df Au 13.805355 25.312247 10.110169 0.000469 0.000380 -0.000090 df Au 14.495325 15.448935 13.109980 -0.000558 -0.001816 0.001823 df Au 10.406649 17.623124 15.882462 -0.004858 -0.004204 -0.001609 df Au 15.743569 11.036182 10.257128 -0.003787 -0.003321 0.000333 df Au 23.276219 22.195607 13.470988 -0.002119 -0.003131 -0.000620 df Au 26.866383 19.958798 16.345392 -0.000653 0.002167 0.001810 df Au 22.224190 26.411390 10.672965 0.001701 -0.002360 -0.001382 df Au 27.131743 19.767288 10.836151 0.001412 0.000275 -0.000146 df Au 13.587956 20.918225 12.984861 0.005211 0.005108 0.000228 df S 7.446944 15.443021 18.563716 0.000800 -0.000416 0.000111 df S 30.674904 18.389260 8.325208 0.000319 0.000048 -0.000213 df Au 23.824351 16.598107 13.539481 0.002196 0.001355 0.001375 df Au 20.495068 20.949929 17.858108 0.000911 -0.000823 0.000543 df S 22.149097 23.060133 21.560890 0.000023 -0.000135 -0.001701 df Au 21.778809 20.167144 8.827629 0.000275 0.003839 0.000819 df S 23.261547 22.010889 4.852311 0.000523 -0.000578 -0.000961 df Au 23.905296 11.937665 16.191169 0.000634 -0.000388 -0.000085 df S 21.770969 30.583183 8.833391 -0.000600 0.001269 0.000807 df S 21.063601 30.477222 18.115030 -0.001681 -0.000616 -0.000984 df Au 19.722116 12.999826 13.224449 -0.001998 0.000317 0.002516 df S 27.498890 10.048921 18.323953 0.000250 -0.000011 0.001353 df Au 24.193283 11.941407 10.860101 -0.001260 0.000364 -0.000067 df S 27.902327 9.983913 9.076183 0.000112 0.000021 -0.000569 df S 30.554181 18.376081 18.428678 -0.000948 -0.001037 0.000298 df Au 15.706865 10.934347 15.617480 0.003671 0.003869 -0.002619 df S 12.668100 8.322364 17.783852 0.000171 -0.000123 0.001340 df S 12.996071 8.869913 7.332539 0.000183 0.000096 -0.000142 df S 13.130297 29.014802 7.534797 -0.000526 -0.000016 0.000433 df Au 18.939009 15.839487 17.737933 -0.001338 -0.000852 0.000708 df S 19.065237 13.092875 21.387379 0.000901 0.000730 -0.000000 df Au 18.593867 15.776996 8.765583 -0.000271 -0.000689 -0.000312 df S 19.879922 13.731979 4.854110 0.000527 0.000530 -0.000707 df Au 13.232032 25.387293 15.453299 -0.000842 -0.002782 -0.000115 df Au 10.320694 17.768451 10.616371 0.001721 0.002151 0.003325 df S 7.098714 15.384128 8.459534 0.001262 0.000480 -0.001500 df S 12.322365 29.583183 16.909320 0.000823 -0.000285 -0.000838 df Au 10.122874 11.925297 18.140659 0.000147 0.000234 -0.000007 df Au 10.071169 12.169881 7.834736 -0.000474 -0.000359 -0.000068 df Au 16.684664 29.958271 17.644046 -0.000252 0.000899 0.000332 df Au 17.453267 29.775415 8.241319 0.000192 0.000484 -0.000064 df Au 29.001149 14.235873 18.359219 0.000681 -0.000331 -0.001773 df Au 29.234521 14.206060 8.675223 -0.000225 -0.000049 0.000555 df Au 20.477497 9.907638 7.043836 -0.001086 -0.000682 0.000035 df S 21.183591 5.791437 8.573736 0.000705 -0.000220 0.000326 df Au 20.603686 5.965169 12.948337 0.000013 0.000377 -0.000283 df Au 19.987338 9.355752 19.136704 0.000214 -0.000104 0.000235 df S 20.272343 5.297651 17.309036 -0.000226 -0.000412 -0.000554 df Au 26.142634 24.362778 7.305297 -0.000410 -0.000341 0.000006 df S 29.744304 26.134803 9.248741 0.000169 -0.000595 0.000176 df Au 29.301536 25.910043 13.650472 -0.000180 0.000688 0.000212 df Au 25.853395 24.552748 19.630186 -0.000387 0.002412 0.001362 df S 29.767482 25.924222 18.063710 0.000241 -0.001797 -0.000655 df Au 10.472279 21.998403 6.818520 0.000195 -0.000388 -0.000162 df S 6.515899 23.324384 8.381429 -0.000027 0.000261 -0.000576 df Au 6.799122 23.495919 12.800793 -0.000409 -0.000007 -0.000074 df Au 10.040185 22.513186 19.151155 0.000505 0.000330 0.000315 df S 6.357864 24.049866 17.172328 0.000519 0.000079 0.000597 df Au 18.792138 18.739946 13.201430 -0.000264 -0.001943 -0.005422 df C 6.380657 16.669314 5.319806 -0.000395 -0.000279 -0.000238 df C 14.243175 9.373128 4.130567 0.000072 -0.000018 -0.000061 df C 7.937380 16.442357 21.856358 -0.000448 0.000462 0.000392 df C 13.664802 7.717816 21.052483 -0.000185 -0.000027 -0.000746 df C 3.878004 21.796992 18.096005 -0.000989 0.000233 0.000195 df C 6.218888 26.645307 7.426693 0.000025 -0.000263 -0.000185 df C 13.696246 17.391970 3.842093 -0.000102 -0.000892 0.000200 df C 15.185597 23.875219 22.599476 -0.000612 -0.000096 -0.000705 df C 10.791241 29.519226 20.024400 -0.000317 0.000372 0.000061 df C 21.629930 30.127743 21.524084 0.000430 0.000312 0.000280 df C 22.989659 30.675467 5.579103 -0.001570 -0.000582 -0.000585 df C 13.032327 27.947457 4.228129 -0.000369 0.000029 0.000200 df C 20.639781 24.049358 3.851225 -0.000410 0.000264 -0.000126 df C 29.615170 29.540952 8.628798 0.000787 -0.000463 0.000084 df C 29.899711 29.296798 18.880067 -0.000379 -0.000198 -0.000113 df C 23.242084 20.534562 23.661751 -0.000288 -0.000096 0.000231 df C 30.520039 19.333154 21.762948 -0.000094 0.000105 -0.000156 df C 26.822637 9.351881 21.658783 0.000374 -0.000378 -0.000407 df C 27.327133 8.901915 5.830845 0.000056 -0.000049 0.000489 df C 30.025957 19.201478 5.010987 -0.000435 0.000037 -0.000152 df C 23.051996 14.960835 4.176065 0.000177 0.000719 0.000020 df C 18.484738 3.942883 7.419048 0.000139 0.000564 0.000242 df C 23.425185 4.102733 18.134704 0.000097 0.000052 0.000247 df C 21.954251 13.904406 23.105131 0.000219 0.000131 -0.000937 df H 5.422126 15.185784 4.233880 -0.000027 -0.000022 0.000152 df H 8.086287 17.296689 4.331486 -0.000021 0.000143 0.000040 df H 5.113408 18.284409 5.601592 0.000090 0.000019 0.000066 df H 12.793484 8.748205 2.785222 -0.000054 0.000048 -0.000019 df H 15.955906 8.221587 3.925833 0.000038 0.000081 0.000122 df H 14.719645 11.358418 3.796390 -0.000049 -0.000028 -0.000024 df H 9.947754 16.534468 22.336227 -0.000030 -0.000068 0.000047 df H 6.979741 15.063102 23.074145 0.000150 -0.000111 -0.000034 df H 7.083791 18.317968 22.089338 0.000077 -0.000094 -0.000092 df H 15.159553 6.280948 20.998084 0.000106 0.000046 0.000060 df H 12.018297 6.991454 22.083394 -0.000005 0.000185 0.000099 df H 14.374515 9.431487 21.969635 -0.000035 0.000044 0.000132 df H 3.663733 21.909319 20.155830 0.000280 -0.000308 0.000111 df H 4.372807 19.865382 17.534260 0.000096 -0.000086 0.000044 df H 2.117198 22.383773 17.171260 0.000032 -0.000100 -0.000077 df H 4.435665 27.358066 8.211043 -0.000170 -0.000041 -0.000057 df H 6.140890 26.701754 5.355446 -0.000107 -0.000068 0.000000 df H 7.807427 27.777761 8.122953 -0.000117 0.000030 0.000178 df H 13.074152 16.289105 5.483737 -0.000139 0.000103 0.000010 df H 15.520853 16.674215 3.167031 -0.000004 0.000183 -0.000168 df H 12.285762 17.288924 2.323994 -0.000054 0.000156 -0.000009 df H 15.586438 25.087763 20.967793 0.000077 -0.000049 0.000015 df H 16.979393 23.240951 23.423956 0.000072 0.000031 0.000183 df H 14.079740 24.900809 24.024429 0.000115 -0.000024 0.000183 df H 11.699753 28.171307 21.303210 0.000015 0.000020 0.000079 df H 8.815689 28.966498 19.722136 0.000030 -0.000227 -0.000008 df H 10.885360 31.433145 20.817133 0.000075 -0.000076 -0.000140 df H 20.831073 31.792252 22.468145 -0.000183 -0.000046 -0.000069 df H 23.682677 30.056131 21.812063 -0.000064 -0.000124 -0.000117 df H 20.771619 28.396738 22.265930 -0.000140 0.000070 -0.000012 df H 22.277284 32.404949 4.682550 0.000320 0.000271 0.000101 df H 22.421231 29.014308 4.491198 0.000328 0.000001 0.000196 df H 25.058224 30.753312 5.681256 0.000135 0.000153 -0.000005 df H 11.187400 27.057644 3.904116 0.000037 -0.000077 0.000015 df H 14.526946 26.574015 3.826120 -0.000030 0.000006 -0.000065 df H 13.248921 29.610365 3.006265 0.000144 -0.000067 -0.000155 df H 21.290655 25.177134 2.235673 -0.000167 -0.000463 -0.000525 df H 19.995737 25.267547 5.399077 0.000282 0.000189 0.000156 df H 19.084836 22.811728 3.261750 0.000091 -0.000087 0.000243 df H 29.722007 29.816281 6.576059 -0.000052 -0.000038 -0.000015 df H 31.270903 30.402690 9.532982 0.000052 -0.000158 0.000169 df H 27.878630 30.380459 9.383073 0.000035 0.000020 -0.000110 df H 28.264523 30.318715 18.129504 0.000306 -0.000050 -0.000095 df H 31.655098 30.061271 18.081734 0.000350 -0.000357 0.000291 df H 29.957350 29.440631 20.947920 0.000198 -0.000125 0.000039 df H 21.558590 19.689249 24.527001 0.000049 -0.000033 -0.000037 df H 24.444964 21.370759 25.129098 0.000052 0.000024 -0.000057 df H 24.287064 19.098627 22.600734 0.000153 0.000027 0.000013 df H 30.948032 21.361548 21.813607 0.000064 0.000017 0.000003 df H 32.005721 18.268538 22.742868 -0.000053 -0.000002 -0.000040 df H 28.688314 18.981784 22.655157 0.000049 -0.000015 0.000009 df H 25.181412 8.088387 21.751338 -0.000158 0.000232 0.000022 df H 26.420519 11.071632 22.730328 -0.000185 0.000091 0.000112 df H 28.498372 8.420681 22.449604 0.000049 0.000290 0.000018 df H 26.336478 7.084676 5.951988 0.000028 0.000020 -0.000055 df H 29.167356 8.648906 4.907841 0.000017 0.000116 -0.000077 df H 26.174789 10.247636 4.763868 0.000028 0.000093 -0.000063 df H 30.329145 21.242167 4.804164 0.000148 -0.000000 -0.000031 df H 28.089052 18.723346 4.462411 0.000016 0.000053 0.000024 df H 31.380926 18.163949 3.831793 0.000022 0.000093 -0.000009 df H 24.223516 15.022211 5.885014 0.000003 -0.000140 0.000020 df H 22.824345 16.873616 3.411938 -0.000093 -0.000140 -0.000155 df H 23.919839 13.727349 2.751781 0.000026 -0.000084 0.000074 df H 16.686457 4.762402 8.036340 0.000052 -0.000114 0.000011 df H 18.682612 2.016696 8.160378 0.000118 -0.000103 -0.000168 df H 18.586013 3.900916 5.347920 0.000067 -0.000073 -0.000104 df H 24.909040 5.400516 17.501106 0.000031 -0.000059 -0.000119 df H 23.657690 2.261480 17.209069 0.000004 0.000005 -0.000057 df H 23.498822 3.859633 20.192767 0.000033 0.000141 -0.000036 df H 23.513171 14.322429 21.807837 0.000004 0.000034 0.000036 df H 22.440038 12.319672 24.350866 -0.000076 0.000070 0.000309 df H 21.517638 15.564751 24.261057 -0.000156 -0.000060 0.000224 df binding energy -20.8117342Ha -566.31634eV -13059.821kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.6888137Ha Electrostatic = 4.6328521Ha Exchange-correlation = 7.3354467Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3971416Ha ===================== Total DFT-D energy = -18978.9941443Ha Total Energy Binding E Time Iter Ef -18978.994144Ha -20.8117342Ha 39.2m 15 Df binding energy extrapolated to T=0K -20.8117342 Ha -566.31634 eV Evaluating last optimization step: Predicted energy change = -0.000210 Ha Actual energy change = -0.000314 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.136658 10.444100 9.410505 2 S 7.090575 11.137414 11.472699 3 Au 8.765354 10.948106 4.541422 4 S 7.482687 10.974409 2.458618 5 Au 9.540252 12.793495 7.044901 6 Au 11.676354 14.061601 8.479319 7 Au 7.305479 13.394664 5.350071 8 Au 7.670596 8.175224 6.937502 9 Au 5.506961 9.325756 8.404637 10 Au 8.331138 5.840096 5.427839 11 Au 12.317245 11.745409 7.128540 12 Au 14.217077 10.561741 8.649609 13 Au 11.760535 13.976306 5.647890 14 Au 14.357500 10.460398 5.734244 15 Au 7.190437 11.069448 6.871292 16 S 3.940753 8.172095 9.823496 17 S 16.232460 9.731177 4.405510 18 Au 12.607304 8.783340 7.164785 19 Au 10.845523 11.086225 9.450104 20 S 11.720797 12.202897 11.409531 21 Au 11.524850 10.671993 4.671380 22 S 12.309481 11.647661 2.567732 23 Au 12.650138 6.317140 8.567998 24 S 11.520701 16.183923 4.674429 25 S 11.146378 16.127851 9.586061 26 Au 10.436494 6.879212 6.998077 27 S 14.551786 5.317660 9.696618 28 Au 12.802534 6.319120 5.746918 29 S 14.765276 5.283259 4.802909 30 S 16.168577 9.724203 9.752036 31 Au 8.311715 5.786207 8.264415 32 S 6.703670 4.404005 9.410809 33 S 6.877225 4.693756 3.880213 34 S 6.948254 15.353972 3.987243 35 Au 10.022092 8.381895 9.386510 36 S 10.088889 6.928451 11.317714 37 Au 9.839451 8.348827 4.638547 38 S 10.520002 7.266650 2.568685 39 Au 7.002090 13.434377 8.177534 40 Au 5.461476 9.402659 5.617942 41 S 3.756478 8.140930 4.476592 42 S 6.520714 15.654746 8.948027 43 Au 5.356794 6.310595 9.599623 44 Au 5.329433 6.440024 4.145963 45 Au 8.829144 15.853234 9.336827 46 Au 9.235871 15.756471 4.361118 47 Au 15.346747 7.533300 9.715280 48 Au 15.470242 7.517523 4.590730 49 Au 10.836225 5.242896 3.727437 50 S 11.209874 3.064697 4.537025 51 Au 10.903001 3.156631 6.851965 52 Au 10.576844 4.950851 10.126708 53 S 10.727662 2.803396 9.159547 54 Au 13.834086 12.892227 3.865797 55 S 15.740008 13.829942 4.894223 56 Au 15.505705 13.711004 7.223519 57 Au 13.681027 12.992755 10.387847 58 S 15.752273 13.718508 9.558904 59 Au 5.541691 11.641054 3.608206 60 S 3.448065 12.342732 4.435261 61 Au 3.597940 12.433505 6.773888 62 Au 5.313037 11.913465 10.134355 63 S 3.364436 12.726641 9.087204 64 Au 9.944371 9.916752 6.985896 65 C 3.376498 8.821021 2.815120 66 C 7.537164 4.960046 2.185802 67 C 4.200281 8.700921 11.565887 68 C 7.231102 4.084092 11.140494 69 C 2.052151 11.534471 9.575993 70 C 3.290894 14.100089 3.930037 71 C 7.247741 9.203434 2.033148 72 C 8.035872 12.634222 11.959128 73 C 5.710479 15.620902 10.596456 74 C 11.446066 15.942915 11.390055 75 C 12.165603 16.232758 2.952334 76 C 6.896410 14.789158 2.237429 77 C 10.922102 12.726372 2.037981 78 C 15.671673 15.632399 4.566163 79 C 15.822246 15.503198 9.990901 80 C 12.299181 10.866422 12.521260 81 C 16.150509 10.230664 11.516456 82 C 14.193928 4.948802 11.461335 83 C 14.460896 4.710690 3.085550 84 C 15.889052 10.160985 2.651700 85 C 12.198591 7.916933 2.209879 86 C 9.781702 2.086484 3.925991 87 C 12.396074 2.171073 9.596472 88 C 11.617689 7.357895 12.226709 89 H 2.869266 8.035971 2.240473 90 H 4.279079 9.153014 2.292123 91 H 2.705899 9.675692 2.964235 92 H 6.770020 4.629351 1.473876 93 H 8.443502 4.350676 2.077461 94 H 7.789301 6.010616 2.008963 95 H 5.264125 8.749664 11.819822 96 H 3.693520 7.971050 12.210312 97 H 3.748581 9.693451 11.689175 98 H 8.022090 3.323734 11.111708 99 H 6.359809 3.699718 11.686029 100 H 7.606666 4.990928 11.625830 101 H 1.938764 11.593912 10.666006 102 H 2.313990 10.512308 9.278731 103 H 1.120373 11.844983 9.086640 104 H 2.347253 14.477265 4.345097 105 H 3.249619 14.129960 2.833980 106 H 4.131513 14.699358 4.298481 107 H 6.918543 8.619823 2.901869 108 H 8.213282 8.823614 1.675920 109 H 6.501346 9.148905 1.229805 110 H 8.247988 13.275872 11.095678 111 H 8.985108 12.298582 12.395424 112 H 7.450677 13.176941 12.713181 113 H 6.191243 14.907614 11.273173 114 H 4.665062 15.328411 10.436505 115 H 5.760285 16.633704 11.015953 116 H 11.023329 16.823735 11.889630 117 H 12.532333 15.905019 11.542447 118 H 10.991867 15.026907 11.782623 119 H 11.788631 17.147960 2.477899 120 H 11.864804 15.353710 2.376640 121 H 13.260241 16.273952 3.006391 122 H 5.920117 14.318289 2.065969 123 H 7.687329 14.062363 2.024696 124 H 7.011027 15.669130 1.590847 125 H 11.266530 13.323165 1.183067 126 H 10.581288 13.371010 2.857068 127 H 10.099260 12.071447 1.726044 128 H 15.728209 15.778097 3.479900 129 H 16.547849 16.088410 5.044637 130 H 14.752735 16.076646 4.965308 131 H 14.956941 16.043973 9.593720 132 H 16.751156 15.907739 9.568441 133 H 15.852747 15.579311 11.085162 134 H 11.408315 10.419102 12.979130 135 H 12.935718 11.308919 13.297746 136 H 12.852161 10.106558 11.959793 137 H 16.376993 11.304044 11.543264 138 H 16.936698 9.667294 12.035007 139 H 15.181202 10.044728 11.988593 140 H 13.325429 4.280190 11.510312 141 H 13.981137 5.858855 12.028372 142 H 15.080689 4.456033 11.879819 143 H 13.936664 3.749049 3.149656 144 H 15.434700 4.576804 2.597118 145 H 13.851102 5.422815 2.520930 146 H 16.049492 11.240871 2.542254 147 H 14.864086 9.907968 2.361406 148 H 16.606071 9.611948 2.027697 149 H 12.818532 7.949411 3.114215 150 H 12.078123 8.929133 1.805520 151 H 12.657834 7.264200 1.456180 152 H 8.830093 2.520154 4.252648 153 H 9.886412 1.067190 4.318286 154 H 9.835295 2.064276 2.829998 155 H 13.181296 2.857830 9.261186 156 H 12.519111 1.196724 9.106647 157 H 12.435041 2.042430 10.685552 158 H 12.442634 7.579103 11.540210 159 H 11.874757 6.519290 12.885923 160 H 11.386644 8.236512 12.838399 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000216 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.166852 Norm of Displacement of Cartesian Coordinates: 0.327454 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 85 -18978.9941443 -0.0003138 0.000975 0.052418 Step 85 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.313847E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.974999E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.524184E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.596365Ha -20.4139552Ha 1.48E-02 39.3m 1 Ef -18978.590020Ha -20.4076101Ha 1.16E-02 39.3m 2 Ef -18978.597995Ha -20.4155850Ha 2.52E-03 39.3m 3 Ef -18978.597312Ha -20.4149023Ha 1.22E-03 39.4m 4 Ef -18978.597205Ha -20.4147946Ha 8.30E-04 39.4m 5 Ef -18978.597165Ha -20.4147554Ha 5.47E-04 39.4m 6 Ef -18978.597166Ha -20.4147564Ha 9.09E-05 39.4m 7 Ef -18978.597182Ha -20.4147722Ha 4.72E-05 39.4m 8 Ef -18978.597192Ha -20.4147816Ha 2.37E-05 39.5m 9 Ef -18978.597193Ha -20.4147834Ha 1.35E-05 39.5m 10 Ef -18978.597194Ha -20.4147843Ha 7.31E-06 39.5m 11 Ef -18978.597194Ha -20.4147838Ha 3.38E-06 39.5m 12 Ef -18978.597194Ha -20.4147835Ha 1.92E-06 39.5m 13 Ef -18978.597193Ha -20.4147833Ha 1.06E-06 39.6m 14 Ef -18978.597193Ha -20.4147833Ha 5.48E-07 39.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17150Ha -4.667eV Energy of Lowest Unoccupied Molecular Orbital: -0.12077Ha -3.286eV 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 15.379209 19.731441 17.779713 -0.001614 0.003524 -0.000869 df S 13.411818 21.055892 21.675903 0.000256 -0.001521 0.000446 df Au 16.570574 20.685672 8.582224 0.000736 -0.000944 0.000759 df S 14.153097 20.739932 4.656242 -0.000364 0.000032 -0.000762 df Au 18.026456 24.175757 13.306969 -0.002289 0.000859 0.002111 df Au 22.064053 26.571884 16.016295 0.003115 0.000624 0.001541 df Au 13.800493 25.322654 10.104882 0.000128 0.000777 -0.000556 df Au 14.499288 15.444592 13.105952 -0.000444 -0.001726 0.001688 df Au 10.414472 17.627927 15.880413 -0.004705 -0.004104 -0.001222 df Au 15.744326 11.028755 10.256158 -0.003771 -0.003334 0.000160 df Au 23.276553 22.199494 13.464307 -0.001708 -0.003281 -0.000137 df Au 26.864264 19.958902 16.331934 -0.001040 0.002041 0.001311 df Au 22.218984 26.416415 10.663725 0.001697 -0.002051 -0.001638 df Au 27.131050 19.764995 10.835744 0.001340 0.000331 0.000153 df Au 13.583853 20.914315 12.980141 0.004702 0.003829 0.000046 df S 7.446426 15.454032 18.556889 0.000590 -0.000258 -0.000241 df S 30.675598 18.387860 8.327776 0.000199 0.000095 -0.000107 df Au 23.821842 16.597078 13.537229 0.002342 0.001468 0.001471 df Au 20.499349 20.949390 17.851131 0.001165 -0.000508 0.000514 df S 22.141969 23.041846 21.570327 -0.000066 0.000152 -0.001781 df Au 21.780298 20.143991 8.826444 0.000109 0.003732 0.000401 df S 23.250826 21.990229 4.854721 0.000369 -0.001088 -0.000716 df Au 23.903650 11.941452 16.194360 0.000784 -0.000406 -0.000020 df S 21.768506 30.580065 8.817008 -0.000575 0.000830 0.000701 df S 21.059739 30.473109 18.112562 -0.001710 -0.000630 -0.000952 df Au 19.721250 12.994682 13.224744 -0.001969 0.000486 0.002347 df S 27.494524 10.060750 18.330488 -0.000110 -0.000269 0.001378 df Au 24.192231 11.938327 10.861009 -0.001240 0.000352 -0.000202 df S 27.899976 9.983031 9.076130 0.000022 0.000017 -0.000455 df S 30.567022 18.391241 18.403224 -0.000746 -0.000649 0.000330 df Au 15.705468 10.930912 15.621785 0.003566 0.003650 -0.002249 df S 12.655953 8.330096 17.782259 -0.000167 0.000310 0.001058 df S 12.982513 8.876978 7.336088 0.000189 0.000145 -0.000120 df S 13.122022 29.034474 7.537687 -0.000580 0.000182 0.000723 df Au 18.939100 15.831011 17.737919 -0.001452 -0.001053 0.000522 df S 19.065975 13.082890 21.391312 0.001078 0.000567 0.000055 df Au 18.589002 15.766738 8.771448 -0.000137 -0.000618 -0.000204 df S 19.871709 13.709916 4.867084 0.000294 0.000445 -0.000523 df Au 13.234175 25.392659 15.452546 -0.000874 -0.002330 0.000360 df Au 10.336044 17.762686 10.601364 0.001914 0.002148 0.002961 df S 7.101994 15.410974 8.433942 0.001577 0.000588 -0.001533 df S 12.317929 29.588721 16.910294 0.000926 -0.000119 -0.000953 df Au 10.113282 11.929275 18.138667 0.000365 -0.000012 0.000348 df Au 10.068708 12.191454 7.817405 -0.000535 -0.000019 -0.000171 df Au 16.681993 29.965882 17.629032 -0.000177 0.000978 0.000282 df Au 17.443354 29.799902 8.236645 -0.000152 0.000694 -0.000098 df Au 29.010606 14.248075 18.352659 0.000833 -0.000293 -0.001821 df Au 29.236955 14.204267 8.677847 -0.000199 -0.000022 0.000487 df Au 20.478837 9.887521 7.056486 -0.000916 -0.000835 0.000262 df S 21.187729 5.770371 8.575493 0.000828 -0.000030 0.000211 df Au 20.605541 5.949151 12.949932 -0.000027 0.000415 -0.000254 df Au 19.988443 9.346856 19.139114 0.000360 -0.000326 0.000248 df S 20.269922 5.291292 17.310972 -0.000302 -0.000268 -0.000566 df Au 26.133926 24.347641 7.306421 -0.000428 -0.000383 0.000030 df S 29.726555 26.133790 9.257751 0.000100 -0.000199 0.000186 df Au 29.280573 25.906098 13.661089 -0.000191 0.000298 0.000300 df Au 25.839271 24.545684 19.640691 -0.000549 0.002381 0.001452 df S 29.748285 25.934204 18.075855 0.000169 -0.001803 -0.000488 df Au 10.486318 22.011856 6.824030 0.000259 -0.000603 -0.000085 df S 6.533851 23.352133 8.384098 0.000025 0.000938 -0.000867 df Au 6.807930 23.503967 12.805451 -0.000340 -0.000091 -0.000308 df Au 10.043669 22.511649 19.153861 0.000320 0.000224 0.000344 df S 6.354925 24.037162 17.181312 0.000548 0.000208 0.000931 df Au 18.790518 18.736759 13.198624 -0.000358 -0.002052 -0.005835 df C 6.401377 16.706862 5.296403 -0.000190 -0.000267 0.000030 df C 14.233625 9.357933 4.132506 -0.000103 -0.000186 -0.000016 df C 7.958488 16.439969 21.850909 -0.000252 0.000277 0.000295 df C 13.654931 7.730105 21.051602 -0.000195 0.000042 -0.000807 df C 3.887252 21.766874 18.095337 -0.000829 -0.000172 0.000232 df C 6.235214 26.672944 7.442305 0.000093 -0.000601 -0.000134 df C 13.709837 17.389887 3.866089 -0.000165 -0.000642 0.000345 df C 15.199985 23.886504 22.587816 -0.000382 -0.000085 -0.000363 df C 10.806868 29.507017 20.035678 -0.000287 -0.000017 0.000175 df C 21.604926 30.107340 21.522822 0.000126 0.000117 0.000212 df C 22.986700 30.675931 5.562964 -0.001329 -0.000245 -0.000423 df C 13.036681 27.967150 4.227767 -0.000111 -0.000057 -0.000187 df C 20.637932 24.047144 3.860024 -0.001275 0.000531 -0.000039 df C 29.602143 29.537759 8.627046 0.000643 -0.000309 -0.000000 df C 29.856876 29.308632 18.889664 -0.000416 -0.000217 -0.000205 df C 23.238220 20.501083 23.654912 -0.000006 -0.000591 0.000408 df C 30.549592 19.364667 21.732278 -0.000048 0.000090 -0.000282 df C 26.815055 9.374407 21.666188 0.000329 -0.000047 -0.000537 df C 27.321914 8.908504 5.828817 0.000041 0.000157 0.000497 df C 30.028786 19.195623 5.011530 -0.000347 0.000059 -0.000263 df C 23.042204 14.941128 4.186429 0.000079 0.000398 0.000079 df C 18.484744 3.928748 7.414747 -0.000019 0.000371 0.000022 df C 23.420197 4.098213 18.150109 0.000081 -0.000215 0.000143 df C 21.950500 13.890693 23.117281 -0.000132 0.000145 -0.000600 df H 5.440295 15.230436 4.202737 -0.000019 -0.000029 0.000127 df H 8.113295 17.327407 4.315333 -0.000122 0.000058 0.000079 df H 5.140120 18.327518 5.575351 0.000015 0.000097 -0.000001 df H 12.782730 8.729763 2.790299 -0.000015 0.000010 0.000031 df H 15.943206 8.200723 3.934065 0.000049 0.000136 0.000060 df H 14.716974 11.340157 3.787853 0.000028 0.000054 -0.000048 df H 9.971966 16.512196 22.322126 0.000022 -0.000040 0.000058 df H 6.992850 15.066805 23.069310 0.000096 -0.000049 0.000008 df H 7.123224 18.322402 22.094575 0.000075 -0.000148 -0.000006 df H 15.149950 6.293538 21.000029 0.000050 0.000059 0.000159 df H 12.010133 7.003970 22.085388 0.000050 0.000112 0.000100 df H 14.365550 9.445616 21.964999 0.000034 0.000096 0.000134 df H 3.676520 21.868081 20.155845 0.000247 -0.000212 0.000015 df H 4.385066 19.840832 17.519645 -0.000037 0.000036 -0.000018 df H 2.122015 22.354527 17.180150 0.000106 -0.000125 0.000051 df H 4.450378 27.377557 8.230134 -0.000178 -0.000160 0.000020 df H 6.156779 26.737381 5.371444 -0.000081 -0.000096 0.000061 df H 7.820874 27.806948 8.142483 -0.000167 0.000071 0.000182 df H 13.082813 16.294970 5.511272 -0.000061 0.000044 0.000017 df H 15.535689 16.664427 3.202326 0.000003 0.000019 -0.000123 df H 12.305374 17.275052 2.343259 0.000012 -0.000015 -0.000020 df H 15.595879 25.096530 20.952691 0.000048 0.000001 -0.000075 df H 16.995717 23.253838 23.408443 0.000032 0.000044 0.000112 df H 14.095551 24.913468 24.012716 0.000079 -0.000032 0.000114 df H 11.727985 28.156720 21.302317 0.000019 0.000122 0.000046 df H 8.831026 28.951033 19.742980 0.000096 -0.000100 -0.000002 df H 10.898613 31.417435 20.837813 0.000021 -0.000041 -0.000066 df H 20.808869 31.771648 22.469775 -0.000097 0.000032 -0.000062 df H 23.656026 30.028055 21.820907 -0.000062 -0.000120 -0.000115 df H 20.738343 28.376227 22.253745 -0.000080 0.000127 -0.000042 df H 22.279103 32.410312 4.672600 0.000293 0.000177 0.000147 df H 22.409394 29.020520 4.469395 0.000237 -0.000158 0.000078 df H 25.055754 30.745706 5.661757 0.000189 0.000180 -0.000096 df H 11.196318 27.069082 3.900646 0.000002 -0.000034 0.000011 df H 14.539247 26.600573 3.831613 -0.000003 -0.000056 0.000040 df H 13.246223 29.631959 3.007036 0.000063 -0.000003 -0.000184 df H 21.293367 25.156643 2.233885 -0.000041 -0.000521 -0.000458 df H 20.023422 25.281640 5.404619 0.000661 -0.000071 -0.000203 df H 19.063684 22.826024 3.290793 0.000229 0.000199 0.000416 df H 29.718128 29.803109 6.573574 0.000096 -0.000130 0.000003 df H 31.257001 30.400413 9.532238 0.000122 -0.000141 0.000101 df H 27.864260 30.381429 9.372883 0.000079 -0.000032 -0.000073 df H 28.212105 30.315579 18.140622 0.000330 -0.000127 -0.000033 df H 31.604762 30.091328 18.091291 0.000457 -0.000146 0.000285 df H 29.914030 29.452645 20.957878 0.000207 -0.000127 0.000150 df H 21.553574 19.653903 24.516079 -0.000048 -0.000017 -0.000054 df H 24.443345 21.328235 25.125424 0.000017 0.000078 -0.000057 df H 24.278826 19.071957 22.581408 0.000045 0.000132 0.000058 df H 30.970579 21.394883 21.769248 0.000039 0.000055 -0.000021 df H 32.045053 18.311238 22.709225 -0.000047 0.000029 -0.000036 df H 28.724417 19.012927 22.637833 0.000035 0.000007 0.000054 df H 25.167133 8.119204 21.763397 -0.000132 0.000032 0.000093 df H 26.426125 11.099654 22.732874 -0.000139 0.000038 0.000007 df H 28.483768 8.433372 22.460238 -0.000073 0.000219 0.000112 df H 26.316899 7.098959 5.946083 0.000025 0.000021 -0.000099 df H 29.161633 8.639835 4.909616 -0.000008 -0.000012 -0.000042 df H 26.182161 10.263565 4.760055 0.000005 0.000099 -0.000086 df H 30.321223 21.237952 4.804535 0.000121 0.000008 -0.000025 df H 28.094731 18.707460 4.461009 -0.000024 0.000020 0.000039 df H 31.390869 18.163759 3.835558 0.000038 0.000063 0.000019 df H 24.214101 15.007230 5.894990 0.000022 -0.000039 0.000003 df H 22.812902 16.854059 3.422037 -0.000060 0.000013 -0.000097 df H 23.913226 13.708855 2.762971 0.000125 -0.000061 0.000084 df H 16.688526 4.752011 8.033077 0.000068 -0.000046 -0.000022 df H 18.678295 2.000522 8.152000 0.000139 -0.000135 -0.000103 df H 18.587727 3.894179 5.343804 0.000075 0.000036 -0.000048 df H 24.906448 5.396323 17.521092 0.000148 0.000098 -0.000082 df H 23.657509 2.254656 17.231271 -0.000019 0.000075 0.000076 df H 23.483742 3.860745 20.209158 -0.000051 0.000182 -0.000064 df H 23.511038 14.313309 21.822461 0.000153 0.000092 -0.000082 df H 22.436566 12.301582 24.357158 -0.000032 0.000040 0.000270 df H 21.515245 15.548027 24.277517 0.000014 -0.000024 0.000154 df binding energy -20.8120740Ha -566.32559eV -13060.034kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.7382268Ha Electrostatic = 4.6811122Ha Exchange-correlation = 7.3364090Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3972907Ha ===================== Total DFT-D energy = -18978.9944841Ha Total Energy Binding E Time Iter Ef -18978.994484Ha -20.8120740Ha 39.7m 16 Df binding energy extrapolated to T=0K -20.8120740 Ha -566.32559 eV Evaluating last optimization step: Predicted energy change = -0.000216 Ha Actual energy change = -0.000340 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.138327 10.441429 9.408619 2 S 7.097229 11.142298 11.470394 3 Au 8.768770 10.946386 4.541517 4 S 7.489496 10.975099 2.463977 5 Au 9.539190 12.793260 7.041745 6 Au 11.675794 14.061235 8.475459 7 Au 7.302906 13.400171 5.347273 8 Au 7.672693 8.172926 6.935371 9 Au 5.511101 9.328297 8.403553 10 Au 8.331538 5.836166 5.427325 11 Au 12.317421 11.747466 7.125005 12 Au 14.215957 10.561796 8.642487 13 Au 11.757780 13.978965 5.643000 14 Au 14.357133 10.459185 5.734029 15 Au 7.188265 11.067379 6.868795 16 S 3.940479 8.177922 9.819883 17 S 16.232827 9.730436 4.406869 18 Au 12.605976 8.782796 7.163593 19 Au 10.847788 11.085940 9.446412 20 S 11.717026 12.193220 11.414526 21 Au 11.525637 10.659741 4.670753 22 S 12.303807 11.636728 2.569008 23 Au 12.649267 6.319144 8.569686 24 S 11.519397 16.182273 4.665760 25 S 11.144334 16.125675 9.584755 26 Au 10.436036 6.876489 6.998233 27 S 14.549475 5.323920 9.700076 28 Au 12.801977 6.317491 5.747398 29 S 14.764031 5.282793 4.802881 30 S 16.175372 9.732226 9.738567 31 Au 8.310976 5.784390 8.266693 32 S 6.697242 4.408097 9.409966 33 S 6.870050 4.697495 3.882090 34 S 6.943875 15.364382 3.988772 35 Au 10.022140 8.377410 9.386502 36 S 10.089279 6.923167 11.319795 37 Au 9.836876 8.343398 4.641651 38 S 10.515656 7.254975 2.575550 39 Au 7.003224 13.437216 8.177135 40 Au 5.469599 9.399609 5.610000 41 S 3.758213 8.155136 4.463050 42 S 6.518367 15.657677 8.948542 43 Au 5.351718 6.312701 9.598569 44 Au 5.328131 6.451439 4.136792 45 Au 8.827730 15.857262 9.328882 46 Au 9.230625 15.769429 4.358645 47 Au 15.351752 7.539757 9.711809 48 Au 15.471531 7.516574 4.592119 49 Au 10.836934 5.232251 3.734131 50 S 11.212063 3.053549 4.537956 51 Au 10.903983 3.148155 6.852809 52 Au 10.577428 4.946143 10.127983 53 S 10.726381 2.800031 9.160572 54 Au 13.829478 12.884217 3.866391 55 S 15.730615 13.829406 4.898991 56 Au 15.494612 13.708917 7.229137 57 Au 13.673553 12.989017 10.393406 58 S 15.742115 13.723790 9.565330 59 Au 5.549120 11.648172 3.611121 60 S 3.457565 12.357417 4.436674 61 Au 3.602601 12.437764 6.776353 62 Au 5.314881 11.912652 10.135787 63 S 3.362882 12.719918 9.091959 64 Au 9.943514 9.915066 6.984411 65 C 3.387463 8.840890 2.802736 66 C 7.532110 4.952005 2.186828 67 C 4.211450 8.699657 11.563003 68 C 7.225878 4.090595 11.140028 69 C 2.057045 11.518534 9.575640 70 C 3.299533 14.114714 3.938298 71 C 7.254933 9.202332 2.045846 72 C 8.043486 12.640193 11.952958 73 C 5.718748 15.614441 10.602424 74 C 11.432834 15.932118 11.389387 75 C 12.164038 16.233003 2.943794 76 C 6.898715 14.799578 2.237238 77 C 10.921123 12.725201 2.042637 78 C 15.664780 15.630709 4.565236 79 C 15.799579 15.509460 9.995980 80 C 12.297136 10.848706 12.517640 81 C 16.166148 10.247340 11.500226 82 C 14.189916 4.960723 11.465253 83 C 14.458134 4.714177 3.084477 84 C 15.890549 10.157886 2.651988 85 C 12.193409 7.906504 2.215363 86 C 9.781705 2.079004 3.923715 87 C 12.393434 2.168681 9.604624 88 C 11.615704 7.350638 12.233139 89 H 2.878880 8.059600 2.223993 90 H 4.293371 9.169269 2.283576 91 H 2.720034 9.698505 2.950349 92 H 6.764329 4.619592 1.476563 93 H 8.436781 4.339636 2.081818 94 H 7.787887 6.000953 2.004445 95 H 5.276937 8.737878 11.812360 96 H 3.700457 7.973010 12.207753 97 H 3.769448 9.695797 11.691946 98 H 8.017008 3.330397 11.112737 99 H 6.355489 3.706341 11.687084 100 H 7.601921 4.998405 11.623377 101 H 1.945531 11.572090 10.666014 102 H 2.320477 10.499316 9.270997 103 H 1.122922 11.829506 9.091344 104 H 2.355039 14.487580 4.355199 105 H 3.258027 14.148813 2.842446 106 H 4.138628 14.714803 4.308816 107 H 6.923126 8.622927 2.916440 108 H 8.221133 8.818435 1.694598 109 H 6.511724 9.141564 1.239999 110 H 8.252984 13.280512 11.087686 111 H 8.993746 12.305401 12.387215 112 H 7.459044 13.183640 12.706982 113 H 6.206182 14.899894 11.272701 114 H 4.673178 15.320227 10.447535 115 H 5.767298 16.625391 11.026896 116 H 11.011579 16.812832 11.890493 117 H 12.518230 15.890163 11.547127 118 H 10.974259 15.016053 11.776175 119 H 11.789594 17.150798 2.472634 120 H 11.858540 15.356998 2.365102 121 H 13.258934 16.269927 2.996073 122 H 5.924836 14.324342 2.064133 123 H 7.693838 14.076417 2.027602 124 H 7.009599 15.680558 1.591255 125 H 11.267965 13.312322 1.182121 126 H 10.595939 13.378468 2.860001 127 H 10.088067 12.079011 1.741413 128 H 15.726156 15.771126 3.478585 129 H 16.540492 16.087206 5.044243 130 H 14.745131 16.077160 4.959916 131 H 14.929203 16.042314 9.599604 132 H 16.724520 15.923645 9.573499 133 H 15.829823 15.585668 11.090431 134 H 11.405660 10.400398 12.973350 135 H 12.934861 11.286416 13.295802 136 H 12.847801 10.092445 11.949567 137 H 16.388925 11.321684 11.519790 138 H 16.957512 9.689890 12.017205 139 H 15.200307 10.061207 11.979425 140 H 13.317873 4.296498 11.516694 141 H 13.984103 5.873684 12.029719 142 H 15.072961 4.462748 11.885446 143 H 13.926303 3.756607 3.146532 144 H 15.431671 4.572004 2.598057 145 H 13.855003 5.431245 2.518913 146 H 16.045300 11.238640 2.542451 147 H 14.867091 9.899562 2.360664 148 H 16.611332 9.611847 2.029690 149 H 12.813551 7.941484 3.119494 150 H 12.072068 8.918784 1.810864 151 H 12.654334 7.254414 1.462101 152 H 8.831188 2.514656 4.250921 153 H 9.884128 1.058631 4.313853 154 H 9.836202 2.060711 2.827819 155 H 13.179925 2.855611 9.271763 156 H 12.519015 1.193113 9.118396 157 H 12.427061 2.043018 10.694226 158 H 12.441506 7.574277 11.547949 159 H 11.872920 6.509717 12.889253 160 H 11.385377 8.227661 12.847109 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000224 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.215524 Norm of Displacement of Cartesian Coordinates: 0.352969 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 86 -18978.9944841 -0.0003398 0.000960 0.057950 Step 86 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.339824E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.959768E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.579499E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.596536Ha -20.4141262Ha 1.48E-02 39.7m 1 Ef -18978.590233Ha -20.4078229Ha 1.16E-02 39.8m 2 Ef -18978.598214Ha -20.4158035Ha 2.52E-03 39.8m 3 Ef -18978.597526Ha -20.4151162Ha 1.22E-03 39.8m 4 Ef -18978.597419Ha -20.4150091Ha 8.32E-04 39.8m 5 Ef -18978.597380Ha -20.4149696Ha 5.45E-04 39.8m 6 Ef -18978.597381Ha -20.4149712Ha 9.12E-05 39.9m 7 Ef -18978.597397Ha -20.4149870Ha 4.78E-05 39.9m 8 Ef -18978.597407Ha -20.4149967Ha 2.40E-05 39.9m 9 Ef -18978.597409Ha -20.4149985Ha 1.36E-05 39.9m 10 Ef -18978.597409Ha -20.4149993Ha 7.44E-06 39.9m 11 Ef -18978.597409Ha -20.4149988Ha 3.46E-06 40.0m 12 Ef -18978.597408Ha -20.4149984Ha 1.96E-06 40.0m 13 Ef -18978.597408Ha -20.4149982Ha 1.08E-06 40.0m 14 Ef -18978.597408Ha -20.4149983Ha 5.57E-07 40.0m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17159Ha -4.669eV Energy of Lowest Unoccupied Molecular Orbital: -0.12077Ha -3.286eV 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 15.382915 19.726604 17.775660 -0.001786 0.003335 -0.000738 df S 13.427192 21.070457 21.671190 0.000325 -0.001483 0.000230 df Au 16.578205 20.688093 8.583316 0.000658 -0.001134 0.000030 df S 14.169883 20.762091 4.666191 -0.000083 0.000103 -0.000085 df Au 18.023858 24.175772 13.302030 -0.002121 0.000905 0.002186 df Au 22.062075 26.573339 16.009112 0.003160 0.000592 0.001397 df Au 13.797136 25.331403 10.099117 -0.000138 0.001008 -0.001139 df Au 14.502825 15.441337 13.101241 -0.000282 -0.001576 0.001520 df Au 10.424315 17.636972 15.881666 -0.004488 -0.003903 -0.000589 df Au 15.741230 11.020373 10.254766 -0.003809 -0.003421 -0.000222 df Au 23.276641 22.205570 13.457493 -0.001297 -0.003311 0.000243 df Au 26.860514 19.958445 16.318395 -0.001428 0.001962 0.000823 df Au 22.213733 26.421968 10.656619 0.001600 -0.001705 -0.001799 df Au 27.128733 19.761700 10.834670 0.001232 0.000325 0.000453 df Au 13.577447 20.912077 12.975135 0.004151 0.002662 -0.000196 df S 7.447574 15.469383 18.553530 0.000252 0.000064 -0.000447 df S 30.674003 18.384748 8.328750 0.000046 0.000125 -0.000093 df Au 23.817350 16.596574 13.534747 0.002489 0.001584 0.001585 df Au 20.503426 20.945487 17.844163 0.001275 -0.000289 0.000483 df S 22.135970 23.016758 21.581483 -0.000202 0.000095 -0.001575 df Au 21.783014 20.117342 8.827314 -0.000060 0.003532 0.000056 df S 23.242591 21.969900 4.859963 0.000077 -0.001572 -0.000698 df Au 23.900694 11.946651 16.197613 0.000980 -0.000419 -0.000028 df S 21.766089 30.574443 8.800120 -0.000745 0.000370 0.000561 df S 21.054154 30.470736 18.111104 -0.001680 -0.000556 -0.000962 df Au 19.718862 12.989316 13.225291 -0.001833 0.000667 0.002261 df S 27.489078 10.075374 18.336766 -0.000543 -0.000532 0.001310 df Au 24.189379 11.934925 10.862057 -0.001234 0.000347 -0.000361 df S 27.895384 9.980853 9.076159 -0.000010 0.000042 -0.000259 df S 30.579150 18.408674 18.378919 -0.000581 -0.000276 0.000242 df Au 15.702695 10.928539 15.628853 0.003426 0.003396 -0.001807 df S 12.643849 8.336808 17.782777 -0.000362 0.000608 0.000635 df S 12.964149 8.880830 7.342520 0.000156 0.000216 -0.000072 df S 13.117074 29.047576 7.533914 -0.000499 0.000381 0.000901 df Au 18.937543 15.822051 17.738168 -0.001648 -0.001139 0.000261 df S 19.064622 13.073360 21.397066 0.001325 0.000407 0.000009 df Au 18.579805 15.758190 8.777754 0.000082 -0.000577 -0.000133 df S 19.860410 13.690533 4.881282 0.000113 0.000328 -0.000220 df Au 13.237014 25.398044 15.455238 -0.000946 -0.001933 0.000984 df Au 10.352451 17.757285 10.583232 0.002124 0.002240 0.002433 df S 7.104451 15.439674 8.403858 0.001687 0.000618 -0.001426 df S 12.310840 29.593213 16.916664 0.000942 0.000053 -0.001033 df Au 10.101829 11.933464 18.140777 0.000449 -0.000191 0.000683 df Au 10.064421 12.212400 7.798404 -0.000525 0.000240 -0.000345 df Au 16.676884 29.971177 17.621893 -0.000095 0.001013 0.000316 df Au 17.438273 29.803352 8.227461 -0.000441 0.000605 -0.000006 df Au 29.020826 14.262211 18.347480 0.001022 -0.000260 -0.001801 df Au 29.235606 14.201539 8.678999 -0.000189 0.000055 0.000474 df Au 20.474988 9.871738 7.070883 -0.000685 -0.000724 0.000387 df S 21.182044 5.752252 8.579696 0.000774 0.000197 0.000007 df Au 20.605736 5.930372 12.956208 0.000039 0.000337 -0.000134 df Au 19.990775 9.339534 19.145486 0.000535 -0.000486 0.000338 df S 20.271515 5.286459 17.318932 -0.000370 -0.000002 -0.000474 df Au 26.129043 24.336125 7.305782 -0.000343 -0.000324 0.000052 df S 29.712467 26.140220 9.259377 0.000036 0.000110 0.000140 df Au 29.263402 25.904831 13.663463 -0.000178 -0.000016 0.000275 df Au 25.823186 24.535954 19.644889 -0.000728 0.002364 0.001382 df S 29.726902 25.945632 18.080550 0.000221 -0.001765 -0.000294 df Au 10.498485 22.031738 6.828222 0.000271 -0.000606 -0.000005 df S 6.548547 23.371652 8.391866 0.000033 0.001326 -0.000769 df Au 6.826320 23.504005 12.811668 -0.000088 -0.000243 -0.000412 df Au 10.047837 22.513340 19.156082 0.000027 0.000113 0.000241 df S 6.353765 24.025973 17.186119 0.000322 0.000220 0.000871 df Au 18.787360 18.734317 13.196146 -0.000428 -0.002162 -0.006241 df C 6.435300 16.749419 5.266435 0.000059 -0.000067 0.000373 df C 14.221948 9.334735 4.137878 -0.000292 -0.000260 0.000052 df C 7.987301 16.443539 21.846289 0.000103 -0.000042 0.000046 df C 13.645153 7.731755 21.052561 -0.000119 0.000132 -0.000468 df C 3.898017 21.741691 18.091414 -0.000265 -0.000576 0.000195 df C 6.246243 26.694098 7.464047 0.000097 -0.000740 -0.000000 df C 13.732277 17.413423 3.873147 -0.000191 -0.000068 0.000341 df C 15.218758 23.902644 22.576588 0.000059 -0.000011 0.000158 df C 10.815927 29.490794 20.049583 -0.000116 -0.000425 0.000222 df C 21.582774 30.085849 21.521163 -0.000289 -0.000126 0.000025 df C 22.994291 30.674276 5.550159 -0.000505 0.000146 -0.000148 df C 13.034460 27.980173 4.221855 0.000196 -0.000192 -0.000577 df C 20.640592 24.044257 3.871285 -0.001499 0.000557 0.000149 df C 29.582439 29.543456 8.626777 0.000291 -0.000058 -0.000035 df C 29.809377 29.322398 18.889685 -0.000200 -0.000192 -0.000168 df C 23.236087 20.461523 23.647172 0.000229 -0.000837 0.000475 df C 30.573552 19.397695 21.703442 0.000028 0.000026 -0.000291 df C 26.814899 9.396249 21.675366 0.000130 0.000338 -0.000446 df C 27.310646 8.908243 5.828471 -0.000010 0.000421 0.000256 df C 30.030320 19.189295 5.011266 -0.000133 0.000077 -0.000264 df C 23.029600 14.923017 4.199797 -0.000041 -0.000109 0.000120 df C 18.477867 3.913312 7.413224 -0.000152 -0.000026 -0.000223 df C 23.420775 4.096363 18.165910 0.000057 -0.000325 -0.000039 df C 21.942433 13.867909 23.140011 -0.000409 0.000072 -0.000002 df H 5.473411 15.283131 4.159236 -0.000019 -0.000039 0.000031 df H 8.158774 17.359897 4.299735 -0.000162 -0.000070 0.000063 df H 5.181420 18.377092 5.538892 -0.000059 0.000106 -0.000067 df H 12.771009 8.701639 2.798394 0.000060 -0.000062 0.000089 df H 15.927826 8.170410 3.948506 0.000081 0.000124 -0.000022 df H 14.712761 11.313241 3.780960 0.000079 0.000100 -0.000043 df H 10.004340 16.492570 22.305909 0.000067 -0.000020 0.000043 df H 7.011688 15.080502 23.068225 -0.000007 0.000022 0.000043 df H 7.174459 18.334886 22.099435 0.000002 -0.000104 0.000100 df H 15.139657 6.294966 20.996854 -0.000011 0.000052 0.000179 df H 12.001503 7.002090 22.085611 0.000083 -0.000010 0.000074 df H 14.357199 9.446207 21.966544 0.000079 0.000101 0.000074 df H 3.686933 21.835938 20.152101 0.000117 -0.000042 -0.000060 df H 4.397529 19.819739 17.505697 -0.000165 0.000132 -0.000088 df H 2.129194 22.330692 17.183736 0.000086 -0.000045 0.000195 df H 4.462172 27.392545 8.258513 -0.000149 -0.000251 0.000056 df H 6.164197 26.766526 5.393547 -0.000019 -0.000101 0.000069 df H 7.831844 27.827868 8.164284 -0.000205 0.000066 0.000114 df H 13.098244 16.317544 5.515247 0.000038 -0.000036 0.000027 df H 15.561453 16.684165 3.222581 0.000009 -0.000145 0.000015 df H 12.337170 17.291602 2.342159 0.000026 -0.000220 -0.000001 df H 15.609598 25.110264 20.938155 -0.000017 0.000050 -0.000125 df H 17.016013 23.270322 23.392711 -0.000042 0.000041 -0.000024 df H 14.114755 24.931400 24.000294 -0.000012 -0.000017 -0.000018 df H 11.747204 28.135760 21.303120 0.000040 0.000179 -0.000005 df H 8.839738 28.932875 19.763068 0.000085 0.000050 0.000000 df H 10.903327 31.396571 20.864141 -0.000108 0.000026 0.000027 df H 20.789200 31.747981 22.474189 0.000050 0.000117 -0.000041 df H 23.632647 30.002294 21.827895 -0.000040 -0.000054 -0.000064 df H 20.711605 28.352624 22.240916 -0.000003 0.000142 -0.000042 df H 22.287791 32.409927 4.661607 0.000087 -0.000001 0.000095 df H 22.411367 29.023905 4.450399 -0.000007 -0.000215 -0.000072 df H 25.062814 30.738682 5.652119 0.000125 0.000130 -0.000106 df H 11.195774 27.078013 3.895947 -0.000065 0.000020 0.000023 df H 14.540844 26.617721 3.826658 -0.000012 -0.000105 0.000143 df H 13.236436 29.647530 3.003490 -0.000056 0.000038 -0.000115 df H 21.299071 25.135096 2.233999 0.000054 -0.000463 -0.000303 df H 20.051719 25.299118 5.408580 0.000819 -0.000048 -0.000537 df H 19.046609 22.839126 3.323513 0.000136 0.000311 0.000554 df H 29.705662 29.804474 6.573297 0.000318 -0.000238 0.000036 df H 31.235737 30.408376 9.532898 0.000193 -0.000147 0.000005 df H 27.842452 30.384717 9.369238 0.000176 -0.000138 -0.000022 df H 28.154155 30.312314 18.141186 0.000329 -0.000169 0.000020 df H 31.547993 30.123280 18.088856 0.000444 0.000012 0.000205 df H 29.864570 29.467961 20.957923 0.000114 -0.000167 0.000183 df H 21.550515 19.614355 24.506589 -0.000133 0.000025 -0.000061 df H 24.445770 21.277346 25.120133 -0.000058 0.000113 -0.000022 df H 24.268537 19.037349 22.559996 -0.000072 0.000198 0.000068 df H 30.983498 21.430372 21.727828 -0.000011 0.000089 -0.000052 df H 32.079417 18.358096 22.679097 -0.000014 0.000081 -0.000024 df H 28.753993 19.042810 22.619249 -0.000010 0.000066 0.000063 df H 25.159270 8.151384 21.779431 -0.000019 -0.000173 0.000116 df H 26.446750 11.126006 22.741165 -0.000070 -0.000024 -0.000120 df H 28.478249 8.440481 22.463506 -0.000108 0.000099 0.000174 df H 26.289473 7.107944 5.948077 0.000003 -0.000003 -0.000080 df H 29.148874 8.620295 4.912529 -0.000019 -0.000175 0.000013 df H 26.183622 10.271367 4.756763 -0.000011 0.000053 -0.000058 df H 30.309144 21.233725 4.805261 0.000043 0.000018 -0.000012 df H 28.099720 18.690082 4.457589 -0.000051 -0.000007 0.000032 df H 31.399960 18.164773 3.837714 0.000008 0.000015 0.000026 df H 24.200801 14.994208 5.908655 0.000005 0.000153 0.000002 df H 22.799832 16.836839 3.436657 0.000001 0.000171 0.000012 df H 23.904132 13.693236 2.776493 0.000185 0.000018 0.000083 df H 16.682803 4.737468 8.033712 0.000103 0.000028 -0.000040 df H 18.670932 1.983746 8.146415 0.000162 -0.000083 -0.000044 df H 18.581900 3.887236 5.342456 0.000078 0.000168 -0.000001 df H 24.907361 5.394993 17.538173 0.000168 0.000188 -0.000040 df H 23.661408 2.250340 17.253523 -0.000039 0.000101 0.000198 df H 23.479571 3.864039 20.225865 -0.000078 0.000166 -0.000039 df H 23.507484 14.293527 21.851164 0.000212 0.000104 -0.000149 df H 22.422591 12.269645 24.369665 0.000006 0.000013 0.000104 df H 21.510045 15.521391 24.306101 0.000167 0.000032 -0.000010 df binding energy -20.8124270Ha -566.33520eV -13060.256kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.7820427Ha Electrostatic = 4.7233268Ha Exchange-correlation = 7.3377953Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3974287Ha ===================== Total DFT-D energy = -18978.9948371Ha Total Energy Binding E Time Iter Ef -18978.994837Ha -20.8124270Ha 40.1m 16 Df binding energy extrapolated to T=0K -20.8124270 Ha -566.33520 eV Evaluating last optimization step: Predicted energy change = -0.000224 Ha Actual energy change = -0.000353 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.140288 10.438869 9.406474 2 S 7.105364 11.150006 11.467900 3 Au 8.772808 10.947667 4.542095 4 S 7.498379 10.986825 2.469242 5 Au 9.537815 12.793268 7.039131 6 Au 11.674747 14.062005 8.471657 7 Au 7.301130 13.404801 5.344223 8 Au 7.674564 8.171204 6.932878 9 Au 5.516310 9.333084 8.404216 10 Au 8.329900 5.831730 5.426589 11 Au 12.317468 11.750681 7.121398 12 Au 14.213972 10.561554 8.635323 13 Au 11.755001 13.981903 5.639240 14 Au 14.355907 10.457441 5.733460 15 Au 7.184876 11.066195 6.866146 16 S 3.941086 8.186045 9.818105 17 S 16.231983 9.728789 4.407385 18 Au 12.603599 8.782529 7.162280 19 Au 10.849946 11.083874 9.442725 20 S 11.713851 12.179944 11.420429 21 Au 11.527075 10.645639 4.671214 22 S 12.299450 11.625971 2.571782 23 Au 12.647702 6.321896 8.571408 24 S 11.518118 16.179298 4.656823 25 S 11.141378 16.124419 9.583984 26 Au 10.434772 6.873650 6.998523 27 S 14.546594 5.331658 9.703399 28 Au 12.800468 6.315690 5.747953 29 S 14.761601 5.281640 4.802896 30 S 16.181789 9.741451 9.725705 31 Au 8.309508 5.783134 8.270433 32 S 6.690837 4.411649 9.410240 33 S 6.860332 4.699533 3.885494 34 S 6.941256 15.371315 3.986776 35 Au 10.021316 8.372669 9.386634 36 S 10.088563 6.918124 11.322840 37 Au 9.832009 8.338875 4.644987 38 S 10.509677 7.244718 2.583063 39 Au 7.004726 13.440066 8.178560 40 Au 5.478281 9.396751 5.600405 41 S 3.759513 8.170324 4.447130 42 S 6.514616 15.660054 8.951913 43 Au 5.345658 6.314917 9.599686 44 Au 5.325862 6.462524 4.126738 45 Au 8.825027 15.860064 9.325104 46 Au 9.227937 15.771255 4.353785 47 Au 15.357160 7.547237 9.709068 48 Au 15.470817 7.515131 4.592728 49 Au 10.834897 5.223899 3.741750 50 S 11.209055 3.043961 4.540180 51 Au 10.904086 3.138217 6.856130 52 Au 10.578663 4.942269 10.131355 53 S 10.727224 2.797474 9.164784 54 Au 13.826894 12.878123 3.866053 55 S 15.723161 13.832809 4.899851 56 Au 15.485526 13.708246 7.230393 57 Au 13.665041 12.983868 10.395628 58 S 15.730799 13.729837 9.567815 59 Au 5.555559 11.658693 3.613339 60 S 3.465342 12.367746 4.440784 61 Au 3.612333 12.437784 6.779643 62 Au 5.317086 11.913546 10.136962 63 S 3.362267 12.713998 9.094502 64 Au 9.941843 9.913773 6.983100 65 C 3.405414 8.863411 2.786877 66 C 7.525931 4.939729 2.189671 67 C 4.226697 8.701546 11.560558 68 C 7.220704 4.091468 11.140535 69 C 2.062742 11.505208 9.573564 70 C 3.305370 14.125908 3.949804 71 C 7.266808 9.214786 2.049581 72 C 8.053420 12.648735 11.947016 73 C 5.723542 15.605856 10.609782 74 C 11.421112 15.920746 11.388509 75 C 12.168055 16.232128 2.937018 76 C 6.897539 14.806470 2.234110 77 C 10.922531 12.723673 2.048596 78 C 15.654352 15.633723 4.565094 79 C 15.774443 15.516745 9.995991 80 C 12.296008 10.827771 12.513544 81 C 16.178827 10.264818 11.484967 82 C 14.189833 4.972281 11.470110 83 C 14.452172 4.714039 3.084294 84 C 15.891361 10.154538 2.651848 85 C 12.186739 7.896921 2.222437 86 C 9.778066 2.070835 3.922909 87 C 12.393741 2.167702 9.612986 88 C 11.611435 7.338581 12.245166 89 H 2.896404 8.087485 2.200973 90 H 4.317437 9.186462 2.275322 91 H 2.741889 9.724738 2.931055 92 H 6.758127 4.604709 1.480846 93 H 8.428642 4.323595 2.089459 94 H 7.785658 5.986709 2.000798 95 H 5.294069 8.727492 11.803779 96 H 3.710426 7.980258 12.207179 97 H 3.796560 9.702404 11.694517 98 H 8.011562 3.331153 11.111057 99 H 6.350922 3.705346 11.687202 100 H 7.597503 4.998717 11.624194 101 H 1.951041 11.555081 10.664033 102 H 2.327072 10.488154 9.263616 103 H 1.126721 11.816893 9.093241 104 H 2.361280 14.495511 4.370217 105 H 3.261953 14.164236 2.854142 106 H 4.144433 14.725873 4.320353 107 H 6.931292 8.634872 2.918543 108 H 8.234766 8.828880 1.705316 109 H 6.528549 9.150321 1.239417 110 H 8.260243 13.287779 11.079994 111 H 9.004486 12.314124 12.378890 112 H 7.469207 13.193129 12.700408 113 H 6.216352 14.888803 11.273126 114 H 4.677788 15.310618 10.458165 115 H 5.769792 16.614350 11.040828 116 H 11.001171 16.800308 11.892829 117 H 12.505858 15.876530 11.550825 118 H 10.960109 15.003562 11.769386 119 H 11.794191 17.150595 2.466816 120 H 11.859585 15.358789 2.355050 121 H 13.262670 16.266210 2.990972 122 H 5.924548 14.329067 2.061646 123 H 7.694683 14.085491 2.024980 124 H 7.004420 15.688797 1.589379 125 H 11.270983 13.300920 1.182181 126 H 10.610913 13.387717 2.862097 127 H 10.079031 12.085945 1.758728 128 H 15.719559 15.771848 3.478439 129 H 16.529240 16.091420 5.044592 130 H 14.733591 16.078900 4.957987 131 H 14.898537 16.040586 9.599902 132 H 16.694479 15.940553 9.572210 133 H 15.803650 15.593773 11.090455 134 H 11.404041 10.379470 12.968328 135 H 12.936144 11.259487 13.293002 136 H 12.842357 10.074131 11.938236 137 H 16.395761 11.340465 11.497872 138 H 16.975696 9.714686 12.001261 139 H 15.215958 10.077021 11.969591 140 H 13.313712 4.313527 11.525179 141 H 13.995017 5.887629 12.034106 142 H 15.070041 4.466510 11.887176 143 H 13.911790 3.761362 3.147587 144 H 15.424920 4.561663 2.599599 145 H 13.855776 5.435373 2.517171 146 H 16.038908 11.236403 2.542835 147 H 14.869731 9.890366 2.358854 148 H 16.616143 9.612384 2.030831 149 H 12.806512 7.934593 3.126726 150 H 12.065152 8.909672 1.818600 151 H 12.649522 7.246148 1.469257 152 H 8.828159 2.506960 4.251257 153 H 9.880232 1.049753 4.310897 154 H 9.833118 2.057037 2.827106 155 H 13.180408 2.854907 9.280801 156 H 12.521078 1.190829 9.130171 157 H 12.424854 2.044761 10.703067 158 H 12.439625 7.563809 11.563138 159 H 11.865524 6.492817 12.895871 160 H 11.382626 8.213567 12.862235 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000241 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.273792 Norm of Displacement of Cartesian Coordinates: 0.379797 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 87 -18978.9948371 -0.0003530 0.001160 0.058495 Step 87 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.352980E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.116015E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.584954E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.596764Ha -20.4143536Ha 1.48E-02 40.2m 1 Ef -18978.590505Ha -20.4080949Ha 1.16E-02 40.2m 2 Ef -18978.598488Ha -20.4160781Ha 2.53E-03 40.2m 3 Ef -18978.597799Ha -20.4153885Ha 1.23E-03 40.3m 4 Ef -18978.597692Ha -20.4152823Ha 8.37E-04 40.3m 5 Ef -18978.597652Ha -20.4152422Ha 5.44E-04 40.3m 6 Ef -18978.597654Ha -20.4152439Ha 9.12E-05 40.3m 7 Ef -18978.597670Ha -20.4152602Ha 4.67E-05 40.3m 8 Ef -18978.597679Ha -20.4152693Ha 2.35E-05 40.4m 9 Ef -18978.597681Ha -20.4152711Ha 1.33E-05 40.4m 10 Ef -18978.597682Ha -20.4152720Ha 7.17E-06 40.4m 11 Ef -18978.597682Ha -20.4152715Ha 3.29E-06 40.4m 12 Ef -18978.597681Ha -20.4152712Ha 1.87E-06 40.4m 13 Ef -18978.597681Ha -20.4152711Ha 1.04E-06 40.5m 14 Ef -18978.597681Ha -20.4152711Ha 5.40E-07 40.5m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17172Ha -4.673eV Energy of Lowest Unoccupied Molecular Orbital: -0.12075Ha -3.286eV 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 15.388005 19.721206 17.771894 -0.001894 0.003089 -0.000644 df S 13.444830 21.089768 21.666329 0.000460 -0.001460 0.000109 df Au 16.588262 20.696367 8.587151 0.000559 -0.001119 -0.000610 df S 14.190647 20.804335 4.676478 0.000213 -0.000048 0.000468 df Au 18.021991 24.175730 13.300263 -0.002027 0.000945 0.002208 df Au 22.059988 26.576053 16.005135 0.003232 0.000540 0.001223 df Au 13.796370 25.339171 10.098073 -0.000268 0.001075 -0.001542 df Au 14.507037 15.438578 13.096191 -0.000089 -0.001397 0.001321 df Au 10.435101 17.648469 15.883454 -0.004187 -0.003616 0.000059 df Au 15.737027 11.010515 10.255121 -0.003852 -0.003543 -0.000663 df Au 23.277781 22.213724 13.452499 -0.000963 -0.003178 0.000532 df Au 26.855716 19.955855 16.307874 -0.001778 0.001907 0.000382 df Au 22.210008 26.428405 10.654774 0.001442 -0.001365 -0.001850 df Au 27.126250 19.757007 10.834233 0.001101 0.000235 0.000686 df Au 13.569733 20.911475 12.970929 0.003612 0.001725 -0.000468 df S 7.450360 15.483718 18.549537 -0.000112 0.000382 -0.000424 df S 30.671499 18.379070 8.329253 -0.000081 0.000116 -0.000161 df Au 23.811912 16.596055 13.533188 0.002625 0.001696 0.001719 df Au 20.509525 20.936763 17.838216 0.001290 -0.000152 0.000411 df S 22.137098 22.985809 21.592453 -0.000369 -0.000253 -0.001107 df Au 21.788817 20.087058 8.832247 -0.000220 0.003253 -0.000168 df S 23.239315 21.951597 4.870227 -0.000347 -0.001899 -0.000865 df Au 23.897553 11.952167 16.201087 0.001247 -0.000393 -0.000163 df S 21.766170 30.567896 8.786924 -0.001015 -0.000062 0.000475 df S 21.047193 30.468532 18.114842 -0.001601 -0.000426 -0.000987 df Au 19.716041 12.983104 13.226409 -0.001672 0.000795 0.002242 df S 27.484113 10.090953 18.342295 -0.000989 -0.000753 0.001171 df Au 24.186275 11.930550 10.864403 -0.001243 0.000344 -0.000466 df S 27.890596 9.976414 9.077988 0.000018 0.000108 -0.000069 df S 30.589257 18.425849 18.361838 -0.000470 0.000008 0.000090 df Au 15.699654 10.926152 15.637782 0.003261 0.003135 -0.001407 df S 12.634061 8.338854 17.782984 -0.000384 0.000761 0.000220 df S 12.944905 8.879745 7.353916 0.000118 0.000297 0.000005 df S 13.116460 29.056950 7.531653 -0.000293 0.000565 0.000943 df Au 18.934816 15.811681 17.739489 -0.001878 -0.001136 -0.000018 df S 19.061031 13.063435 21.404878 0.001600 0.000247 -0.000081 df Au 18.566464 15.751711 8.784662 0.000327 -0.000543 -0.000028 df S 19.847652 13.675478 4.895607 0.000068 0.000193 0.000162 df Au 13.241948 25.402906 15.461754 -0.000991 -0.001645 0.001539 df Au 10.370342 17.751091 10.563468 0.002353 0.002409 0.001971 df S 7.106714 15.465775 8.371982 0.001568 0.000627 -0.001268 df S 12.301396 29.596217 16.927793 0.000822 0.000170 -0.001009 df Au 10.091983 11.935459 18.142481 0.000404 -0.000316 0.000805 df Au 10.059055 12.227544 7.783378 -0.000459 0.000326 -0.000505 df Au 16.669427 29.972543 17.625400 -0.000041 0.000995 0.000405 df Au 17.439914 29.789247 8.218491 -0.000584 0.000248 0.000124 df Au 29.029606 14.276849 18.345151 0.001183 -0.000211 -0.001715 df Au 29.231583 14.197034 8.679833 -0.000204 0.000163 0.000524 df Au 20.468634 9.861044 7.084766 -0.000444 -0.000400 0.000359 df S 21.168952 5.738938 8.588013 0.000588 0.000393 -0.000222 df Au 20.604317 5.912200 12.967928 0.000148 0.000170 0.000054 df Au 19.992618 9.332218 19.156524 0.000630 -0.000597 0.000509 df S 20.276681 5.281756 17.332677 -0.000405 0.000335 -0.000338 df Au 26.127816 24.331290 7.306166 -0.000191 -0.000114 0.000124 df S 29.704335 26.154967 9.253070 0.000016 0.000233 0.000057 df Au 29.255243 25.908198 13.656863 -0.000142 -0.000177 0.000134 df Au 25.811181 24.524756 19.641357 -0.000887 0.002315 0.001178 df S 29.708571 25.961020 18.076457 0.000383 -0.001638 -0.000120 df Au 10.507382 22.054301 6.831413 0.000175 -0.000412 0.000041 df S 6.556571 23.376106 8.403580 0.000004 0.001294 -0.000324 df Au 6.848564 23.498372 12.818903 0.000239 -0.000393 -0.000374 df Au 10.053852 22.520605 19.157437 -0.000261 0.000073 0.000041 df S 6.356106 24.022657 17.187032 -0.000097 0.000080 0.000477 df Au 18.783814 18.732248 13.195248 -0.000468 -0.002256 -0.006635 df C 6.476296 16.784849 5.230835 0.000203 0.000216 0.000667 df C 14.210670 9.307474 4.148912 -0.000373 -0.000234 0.000113 df C 8.011725 16.455048 21.838541 0.000427 -0.000325 -0.000205 df C 13.635442 7.718253 21.052713 0.000027 0.000172 0.000142 df C 3.907241 21.733247 18.087341 0.000474 -0.000771 0.000063 df C 6.246739 26.700607 7.484772 0.000034 -0.000678 0.000188 df C 13.760812 17.463927 3.854827 -0.000161 0.000629 0.000210 df C 15.241783 23.923255 22.562366 0.000518 0.000108 0.000632 df C 10.815516 29.480078 20.064234 0.000150 -0.000667 0.000215 df C 21.567002 30.063733 21.523329 -0.000654 -0.000300 -0.000207 df C 23.008714 30.670734 5.542633 0.000547 0.000426 0.000150 df C 13.022506 27.995543 4.217126 0.000444 -0.000310 -0.000846 df C 20.645472 24.034901 3.884501 -0.001067 0.000302 0.000270 df C 29.555277 29.559353 8.630784 -0.000125 0.000149 -0.000003 df C 29.761636 29.341134 18.875470 0.000204 -0.000135 -0.000041 df C 23.246441 20.417585 23.634621 0.000338 -0.000729 0.000403 df C 30.589412 19.423846 21.684293 0.000127 -0.000065 -0.000201 df C 26.825180 9.412655 21.685394 -0.000162 0.000577 -0.000156 df C 27.298536 8.898548 5.831838 -0.000029 0.000581 -0.000139 df C 30.029989 19.183044 5.011926 0.000132 0.000070 -0.000159 df C 23.014786 14.908476 4.209721 -0.000124 -0.000585 0.000122 df C 18.465107 3.899384 7.419270 -0.000222 -0.000460 -0.000396 df C 23.426650 4.095264 18.180964 0.000044 -0.000247 -0.000219 df C 21.931323 13.839271 23.168819 -0.000529 -0.000020 0.000600 df H 5.514807 15.328157 4.109967 -0.000033 -0.000042 -0.000100 df H 8.213823 17.382627 4.281398 -0.000109 -0.000200 0.000005 df H 5.230362 18.420258 5.493139 -0.000091 0.000041 -0.000100 df H 12.761133 8.668134 2.811003 0.000120 -0.000137 0.000114 df H 15.913698 8.137113 3.970498 0.000107 0.000061 -0.000067 df H 14.706662 11.282598 3.780188 0.000059 0.000100 -0.000009 df H 10.031133 16.483629 22.289708 0.000096 -0.000025 -0.000007 df H 7.024587 15.105781 23.066567 -0.000116 0.000075 0.000060 df H 7.220201 18.355806 22.092692 -0.000094 0.000014 0.000161 df H 15.128965 6.280998 20.986947 -0.000043 0.000026 0.000125 df H 11.991396 6.981798 22.080102 0.000084 -0.000127 0.000017 df H 14.348411 9.428427 21.973138 0.000086 0.000065 -0.000026 df H 3.694282 21.824465 20.148063 -0.000052 0.000111 -0.000084 df H 4.404766 19.812799 17.496169 -0.000239 0.000169 -0.000145 df H 2.136198 22.325691 17.185232 -0.000027 0.000103 0.000313 df H 4.465258 27.396345 8.286746 -0.000100 -0.000259 0.000025 df H 6.158243 26.777311 5.414483 0.000041 -0.000087 0.000026 df H 7.834443 27.834115 8.180183 -0.000209 0.000027 0.000002 df H 13.114708 16.354302 5.483287 0.000111 -0.000120 0.000033 df H 15.594803 16.735711 3.216772 0.000000 -0.000242 0.000173 df H 12.379142 17.349636 2.310925 -0.000008 -0.000374 0.000008 df H 15.628178 25.126910 20.919813 -0.000088 0.000070 -0.000115 df H 17.040216 23.290544 23.374231 -0.000114 0.000027 -0.000170 df H 14.138925 24.956021 23.983872 -0.000117 0.000007 -0.000155 df H 11.751637 28.120721 21.309067 0.000049 0.000186 -0.000064 df H 8.838778 28.922073 19.780381 0.000018 0.000165 0.000005 df H 10.899104 31.382505 20.887744 -0.000264 0.000093 0.000096 df H 20.774411 31.721299 22.485199 0.000203 0.000177 -0.000016 df H 23.616321 29.979848 21.835458 -0.000005 0.000040 0.000017 df H 20.695626 28.326257 22.232458 0.000055 0.000105 -0.000017 df H 22.301719 32.405830 4.653109 -0.000211 -0.000180 -0.000037 df H 22.422131 29.025015 4.436952 -0.000272 -0.000112 -0.000192 df H 25.076077 30.730901 5.651113 -0.000036 0.000029 -0.000051 df H 11.182754 27.093350 3.896670 -0.000124 0.000069 0.000038 df H 14.528351 26.635605 3.812872 -0.000067 -0.000106 0.000189 df H 13.215467 29.667842 3.004492 -0.000159 0.000042 -0.000004 df H 21.301830 25.108039 2.234804 0.000073 -0.000347 -0.000171 df H 20.073800 25.310942 5.411778 0.000696 0.000231 -0.000645 df H 19.036202 22.839506 3.358557 -0.000088 0.000253 0.000661 df H 29.679534 29.825630 6.578125 0.000500 -0.000294 0.000055 df H 31.206315 30.428325 9.537403 0.000246 -0.000173 -0.000069 df H 27.812556 30.390178 9.377607 0.000270 -0.000230 0.000010 df H 28.095659 30.311685 18.124955 0.000296 -0.000155 0.000041 df H 31.490017 30.157591 18.069177 0.000311 0.000047 0.000096 df H 29.814172 29.492670 20.943172 -0.000033 -0.000224 0.000134 df H 21.562964 19.569772 24.497408 -0.000166 0.000061 -0.000059 df H 24.465001 21.220395 25.107287 -0.000139 0.000110 0.000037 df H 24.267113 18.997563 22.531130 -0.000150 0.000191 0.000027 df H 30.984754 21.459411 21.702005 -0.000074 0.000096 -0.000045 df H 32.105694 18.398147 22.658441 0.000033 0.000138 -0.000015 df H 28.774474 19.060588 22.606080 -0.000072 0.000131 0.000035 df H 25.160141 8.181246 21.798070 0.000132 -0.000322 0.000076 df H 26.485651 11.144622 22.756612 0.000059 -0.000036 -0.000219 df H 28.485151 8.436971 22.456533 -0.000058 0.000013 0.000170 df H 26.260016 7.108819 5.958634 -0.000042 -0.000027 -0.000024 df H 29.135233 8.589442 4.920211 -0.000050 -0.000310 0.000088 df H 26.185130 10.268217 4.754656 -0.000015 -0.000011 0.000011 df H 30.292819 21.230000 4.808825 -0.000061 0.000032 0.000004 df H 28.103214 18.672252 4.454507 -0.000068 -0.000020 0.000007 df H 31.407326 18.168329 3.838951 -0.000048 -0.000030 0.000007 df H 24.187316 14.984090 5.917498 -0.000043 0.000351 0.000014 df H 22.784199 16.823083 3.448127 0.000061 0.000267 0.000121 df H 23.889483 13.680876 2.784943 0.000171 0.000122 0.000060 df H 16.670504 4.722224 8.042867 0.000129 0.000081 -0.000043 df H 18.660674 1.969408 8.149573 0.000176 0.000026 -0.000009 df H 18.568451 3.879938 5.348589 0.000079 0.000281 0.000029 df H 24.911823 5.394557 17.552005 0.000095 0.000175 0.000013 df H 23.668774 2.247455 17.272536 -0.000054 0.000056 0.000254 df H 23.486178 3.866016 20.241495 -0.000053 0.000120 0.000015 df H 23.502129 14.267748 21.888166 0.000157 0.000067 -0.000141 df H 22.402567 12.229115 24.385326 0.000030 -0.000008 -0.000127 df H 21.501128 15.487475 24.342632 0.000248 0.000098 -0.000186 df binding energy -20.8128156Ha -566.34577eV -13060.500kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.8066181Ha Electrostatic = 4.7462915Ha Exchange-correlation = 7.3391332Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3975445Ha ===================== Total DFT-D energy = -18978.9952257Ha Total Energy Binding E Time Iter Ef -18978.995226Ha -20.8128156Ha 40.6m 16 Df binding energy extrapolated to T=0K -20.8128156 Ha -566.34577 eV Evaluating last optimization step: Predicted energy change = -0.000241 Ha Actual energy change = -0.000389 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.142981 10.436013 9.404481 2 S 7.114698 11.160224 11.465327 3 Au 8.778130 10.952046 4.544125 4 S 7.509367 11.009180 2.474686 5 Au 9.536827 12.793245 7.038196 6 Au 11.673643 14.063442 8.469553 7 Au 7.300725 13.408912 5.343670 8 Au 7.676793 8.169744 6.930206 9 Au 5.522018 9.339168 8.405162 10 Au 8.327676 5.826514 5.426777 11 Au 12.318071 11.754997 7.118756 12 Au 14.211433 10.560184 8.629755 13 Au 11.753030 13.985310 5.638263 14 Au 14.354593 10.454958 5.733229 15 Au 7.180793 11.065876 6.863920 16 S 3.942561 8.193631 9.815992 17 S 16.230658 9.725785 4.407651 18 Au 12.600721 8.782254 7.161454 19 Au 10.853173 11.079258 9.439577 20 S 11.714448 12.163566 11.426234 21 Au 11.530145 10.629613 4.673824 22 S 12.297716 11.616285 2.577213 23 Au 12.646040 6.324814 8.573246 24 S 11.518161 16.175834 4.649840 25 S 11.137695 16.123253 9.585962 26 Au 10.433279 6.870363 6.999114 27 S 14.543966 5.339902 9.706324 28 Au 12.798826 6.313375 5.749194 29 S 14.759068 5.279291 4.803864 30 S 16.187138 9.750539 9.716666 31 Au 8.307899 5.781871 8.275158 32 S 6.685657 4.412732 9.410350 33 S 6.850149 4.698959 3.891525 34 S 6.940932 15.376276 3.985579 35 Au 10.019873 8.367181 9.387333 36 S 10.086663 6.912872 11.326974 37 Au 9.824950 8.335446 4.648643 38 S 10.502925 7.236752 2.590643 39 Au 7.007337 13.442639 8.182008 40 Au 5.487749 9.393473 5.589947 41 S 3.760711 8.184136 4.430262 42 S 6.509618 15.661644 8.957802 43 Au 5.340447 6.315973 9.600588 44 Au 5.323022 6.470538 4.118786 45 Au 8.821081 15.860786 9.326960 46 Au 9.228805 15.763791 4.349038 47 Au 15.361806 7.554983 9.707836 48 Au 15.468688 7.512747 4.593170 49 Au 10.831534 5.218240 3.749096 50 S 11.202127 3.036915 4.544581 51 Au 10.903335 3.128602 6.862332 52 Au 10.579638 4.938397 10.137196 53 S 10.729957 2.794985 9.172057 54 Au 13.826245 12.875564 3.866257 55 S 15.718857 13.840613 4.896514 56 Au 15.481208 13.710028 7.226901 57 Au 13.658689 12.977942 10.393758 58 S 15.721099 13.737980 9.565649 59 Au 5.560267 11.670634 3.615028 60 S 3.469588 12.370102 4.446983 61 Au 3.624104 12.434803 6.783471 62 Au 5.320269 11.917391 10.137679 63 S 3.363506 12.712242 9.094985 64 Au 9.939966 9.912679 6.982624 65 C 3.427108 8.882160 2.768039 66 C 7.519963 4.925303 2.195510 67 C 4.239622 8.707637 11.556458 68 C 7.215565 4.084324 11.140616 69 C 2.067623 11.500739 9.571409 70 C 3.305632 14.129353 3.960771 71 C 7.281908 9.241512 2.039887 72 C 8.065604 12.659641 11.939490 73 C 5.723324 15.600185 10.617536 74 C 11.412766 15.909043 11.389655 75 C 12.175687 16.230254 2.933035 76 C 6.891213 14.814603 2.231607 77 C 10.925113 12.718722 2.055589 78 C 15.639979 15.642136 4.567214 79 C 15.749180 15.526660 9.988469 80 C 12.301487 10.804521 12.506903 81 C 16.187220 10.278657 11.474834 82 C 14.195274 4.980963 11.475416 83 C 14.445763 4.708909 3.086076 84 C 15.891186 10.151230 2.652197 85 C 12.178900 7.889226 2.227688 86 C 9.771314 2.063465 3.926109 87 C 12.396849 2.167120 9.620952 88 C 11.605556 7.323427 12.260411 89 H 2.918310 8.111311 2.174901 90 H 4.346568 9.198490 2.265618 91 H 2.767788 9.747581 2.906844 92 H 6.752901 4.586979 1.487519 93 H 8.421166 4.305975 2.101097 94 H 7.782430 5.970494 2.000389 95 H 5.308247 8.722761 11.795205 96 H 3.717251 7.993635 12.206302 97 H 3.820766 9.713474 11.690949 98 H 8.005903 3.323761 11.105814 99 H 6.345574 3.694608 11.684287 100 H 7.592852 4.989309 11.627684 101 H 1.954930 11.549009 10.661896 102 H 2.330902 10.484482 9.258574 103 H 1.130427 11.814247 9.094033 104 H 2.362913 14.497521 4.385157 105 H 3.258802 14.169943 2.865221 106 H 4.145809 14.729179 4.328767 107 H 6.940005 8.654324 2.901630 108 H 8.252414 8.856157 1.702242 109 H 6.550760 9.181032 1.222889 110 H 8.270076 13.296588 11.070289 111 H 9.017294 12.324825 12.369110 112 H 7.481997 13.206158 12.691719 113 H 6.218698 14.880845 11.276273 114 H 4.677280 15.304902 10.467327 115 H 5.767557 16.606907 11.053318 116 H 10.993345 16.786189 11.898655 117 H 12.497219 15.864652 11.554827 118 H 10.951654 14.989610 11.764910 119 H 11.801561 17.148427 2.462319 120 H 11.865281 15.359376 2.347934 121 H 13.269689 16.262092 2.990440 122 H 5.917659 14.337183 2.062029 123 H 7.688072 14.094955 2.017685 124 H 6.993324 15.699546 1.589909 125 H 11.272443 13.286602 1.182607 126 H 10.622598 13.393974 2.863790 127 H 10.073524 12.086146 1.777272 128 H 15.705733 15.783043 3.480994 129 H 16.513670 16.101976 5.046976 130 H 14.717771 16.081790 4.962416 131 H 14.867583 16.040253 9.591313 132 H 16.663800 15.958710 9.561797 133 H 15.776981 15.606849 11.082649 134 H 11.410629 10.355877 12.963470 135 H 12.946321 11.229350 13.286204 136 H 12.841603 10.053078 11.922960 137 H 16.396426 11.355831 11.484206 138 H 16.989601 9.735880 11.990330 139 H 15.226796 10.086429 11.962622 140 H 13.314173 4.329329 11.535042 141 H 14.015603 5.897480 12.042280 142 H 15.073693 4.464653 11.883485 143 H 13.896202 3.761825 3.153173 144 H 15.417701 4.545337 2.603664 145 H 13.856574 5.433707 2.516056 146 H 16.030269 11.234432 2.544720 147 H 14.871580 9.880930 2.357224 148 H 16.620041 9.614266 2.031485 149 H 12.799377 7.929239 3.131405 150 H 12.056879 8.902392 1.824670 151 H 12.641770 7.239608 1.473728 152 H 8.821651 2.498893 4.256102 153 H 9.874803 1.042166 4.312568 154 H 9.826001 2.053175 2.830352 155 H 13.182769 2.854677 9.288121 156 H 12.524976 1.189302 9.140232 157 H 12.428350 2.045808 10.711338 158 H 12.436791 7.550167 11.582718 159 H 11.854928 6.471369 12.904159 160 H 11.377907 8.195619 12.881566 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000310 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.368372 Norm of Displacement of Cartesian Coordinates: 0.488943 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 88 -18978.9952257 -0.0003886 0.001344 0.110827 Step 88 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.388602E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.134374E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.110827E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.596691Ha -20.4142806Ha 1.48E-02 40.6m 1 Ef -18978.590871Ha -20.4084614Ha 1.16E-02 40.7m 2 Ef -18978.598855Ha -20.4164447Ha 2.54E-03 40.7m 3 Ef -18978.598162Ha -20.4157517Ha 1.23E-03 40.7m 4 Ef -18978.598055Ha -20.4156447Ha 8.36E-04 40.7m 5 Ef -18978.598013Ha -20.4156031Ha 5.26E-04 40.7m 6 Ef -18978.598017Ha -20.4156065Ha 9.16E-05 40.8m 7 Ef -18978.598033Ha -20.4156233Ha 4.55E-05 40.8m 8 Ef -18978.598042Ha -20.4156315Ha 2.29E-05 40.8m 9 Ef -18978.598043Ha -20.4156333Ha 1.28E-05 40.8m 10 Ef -18978.598044Ha -20.4156342Ha 6.84E-06 40.8m 11 Ef -18978.598044Ha -20.4156339Ha 3.06E-06 40.9m 12 Ef -18978.598044Ha -20.4156337Ha 1.72E-06 40.9m 13 Ef -18978.598044Ha -20.4156336Ha 9.75E-07 40.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17191Ha -4.678eV Energy of Lowest Unoccupied Molecular Orbital: -0.12068Ha -3.284eV 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 15.395807 19.713808 17.768617 -0.001967 0.002759 -0.000576 df S 13.466323 21.115247 21.660961 0.000698 -0.001422 0.000143 df Au 16.602633 20.711373 8.595622 0.000431 -0.000885 -0.001157 df S 14.217540 20.869420 4.689657 0.000560 -0.000445 0.000897 df Au 18.021952 24.175541 13.303037 -0.002039 0.000987 0.002178 df Au 22.058752 26.579828 16.006105 0.003323 0.000474 0.001000 df Au 13.798136 25.348471 10.106811 -0.000253 0.000998 -0.001558 df Au 14.513575 15.435575 13.090620 0.000142 -0.001203 0.001059 df Au 10.447221 17.662497 15.883779 -0.003777 -0.003233 0.000608 df Au 15.733973 10.998197 10.259593 -0.003855 -0.003655 -0.001057 df Au 23.281354 22.224737 13.449989 -0.000725 -0.002872 0.000780 df Au 26.850128 19.949853 16.301267 -0.002114 0.001848 -0.000021 df Au 22.208892 26.436986 10.659780 0.001243 -0.001021 -0.001809 df Au 27.124668 19.750160 10.834909 0.000939 0.000048 0.000809 df Au 13.560736 20.912548 12.968041 0.003031 0.000947 -0.000795 df S 7.454299 15.494625 18.540205 -0.000460 0.000568 -0.000180 df S 30.668903 18.369455 8.329697 -0.000146 0.000050 -0.000291 df Au 23.805881 16.595238 13.532988 0.002751 0.001807 0.001888 df Au 20.520741 20.921502 17.833124 0.001289 -0.000068 0.000247 df S 22.151016 22.946794 21.602799 -0.000583 -0.000825 -0.000367 df Au 21.799824 20.049813 8.843227 -0.000346 0.002882 -0.000238 df S 23.243497 21.934673 4.888891 -0.000894 -0.001984 -0.001126 df Au 23.894938 11.958052 16.205246 0.001612 -0.000312 -0.000419 df S 21.770282 30.560756 8.777511 -0.001305 -0.000482 0.000507 df S 21.038917 30.464756 18.127880 -0.001490 -0.000254 -0.001004 df Au 19.713630 12.974961 13.228381 -0.001551 0.000821 0.002267 df S 27.480518 10.109168 18.347528 -0.001432 -0.000902 0.000950 df Au 24.183895 11.924486 10.868816 -0.001260 0.000344 -0.000458 df S 27.886540 9.968355 9.082598 0.000107 0.000215 0.000059 df S 30.598533 18.443825 18.353974 -0.000390 0.000177 -0.000052 df Au 15.697622 10.922333 15.648852 0.003073 0.002845 -0.001081 df S 12.626934 8.334944 17.781011 -0.000222 0.000823 -0.000081 df S 12.926917 8.872451 7.373452 0.000088 0.000378 0.000155 df S 13.119733 29.066537 7.537431 0.000033 0.000719 0.000797 df Au 18.931125 15.798256 17.742415 -0.002131 -0.001062 -0.000311 df S 19.054710 13.050517 21.414774 0.001845 0.000064 -0.000178 df Au 18.548252 15.747046 8.793067 0.000572 -0.000482 0.000180 df S 19.831989 13.663602 4.910526 0.000168 0.000042 0.000598 df Au 13.250514 25.408461 15.472480 -0.000962 -0.001437 0.001902 df Au 10.392409 17.742871 10.541542 0.002672 0.002630 0.001704 df S 7.110290 15.488120 8.338098 0.001214 0.000656 -0.001119 df S 12.289453 29.598611 16.944332 0.000538 0.000201 -0.000827 df Au 10.085461 11.934730 18.139587 0.000264 -0.000419 0.000604 df Au 10.053375 12.234454 7.775777 -0.000349 0.000219 -0.000612 df Au 16.659561 29.969573 17.641319 -0.000040 0.000926 0.000513 df Au 17.448352 29.763628 8.211651 -0.000552 -0.000283 0.000219 df Au 29.036401 14.293870 18.346017 0.001282 -0.000121 -0.001617 df Au 29.225473 14.189431 8.680899 -0.000251 0.000285 0.000628 df Au 20.460868 9.853345 7.096792 -0.000218 0.000065 0.000139 df S 21.150039 5.729262 8.601519 0.000302 0.000510 -0.000423 df Au 20.601284 5.895444 12.985392 0.000234 -0.000047 0.000289 df Au 19.993722 9.322758 19.171766 0.000638 -0.000650 0.000742 df S 20.285317 5.275034 17.351761 -0.000391 0.000705 -0.000218 df Au 26.131394 24.334283 7.310188 0.000024 0.000273 0.000246 df S 29.703455 26.180464 9.239430 0.000051 0.000143 -0.000043 df Au 29.259243 25.918532 13.641775 -0.000079 -0.000152 -0.000109 df Au 25.808004 24.511868 19.630087 -0.000980 0.002214 0.000865 df S 29.696074 25.984462 18.063586 0.000656 -0.001413 -0.000004 df Au 10.513924 22.080827 6.834777 -0.000044 0.000006 0.000028 df S 6.557406 23.365602 8.417618 -0.000026 0.000809 0.000389 df Au 6.870099 23.491330 12.826463 0.000529 -0.000481 -0.000206 df Au 10.063430 22.535229 19.157728 -0.000480 0.000147 -0.000208 df S 6.362982 24.030058 17.184939 -0.000623 -0.000194 -0.000167 df Au 18.780717 18.730089 13.196752 -0.000473 -0.002343 -0.007061 df C 6.522311 16.805537 5.187416 0.000193 0.000457 0.000759 df C 14.201186 9.276983 4.168515 -0.000253 -0.000127 0.000158 df C 8.022711 16.476026 21.823861 0.000619 -0.000485 -0.000362 df C 13.623636 7.688586 21.050114 0.000209 0.000080 0.000878 df C 3.915094 21.744346 18.083998 0.001182 -0.000638 -0.000156 df C 6.235142 26.692046 7.500791 -0.000084 -0.000439 0.000371 df C 13.796472 17.545828 3.808365 0.000002 0.001335 0.000118 df C 15.270633 23.950403 22.540747 0.000834 0.000256 0.000906 df C 10.804843 29.480278 20.080246 0.000434 -0.000638 0.000175 df C 21.558978 30.037638 21.533262 -0.000850 -0.000346 -0.000405 df C 23.026613 30.660846 5.538662 0.001527 0.000528 0.000449 df C 12.996858 28.019629 4.219979 0.000541 -0.000402 -0.000893 df C 20.653685 24.015953 3.900610 -0.000204 -0.000186 0.000256 df C 29.517581 29.587727 8.641831 -0.000483 0.000142 0.000124 df C 29.710532 29.369440 18.843899 0.000673 -0.000042 0.000131 df C 23.279460 20.365686 23.612577 0.000313 -0.000251 0.000185 df C 30.598773 19.442804 21.677194 0.000231 -0.000170 -0.000023 df C 26.844026 9.423412 21.695544 -0.000469 0.000595 0.000308 df C 27.288864 8.878006 5.839845 -0.000002 0.000466 -0.000570 df C 30.027134 19.176541 5.014293 0.000385 0.000024 0.000028 df C 22.995556 14.896530 4.212294 -0.000151 -0.000881 0.000080 df C 18.446847 3.886625 7.436282 -0.000209 -0.000788 -0.000435 df C 23.437337 4.092466 18.196065 0.000029 -0.000014 -0.000329 df C 21.917125 13.803765 23.201929 -0.000469 -0.000108 0.001054 df H 5.561885 15.354722 4.057553 -0.000062 -0.000036 -0.000211 df H 8.274499 17.387959 4.255067 0.000024 -0.000290 -0.000065 df H 5.284443 18.449290 5.434644 -0.000075 -0.000077 -0.000073 df H 12.754315 8.630245 2.831043 0.000134 -0.000188 0.000087 df H 15.902816 8.102907 4.002335 0.000103 -0.000017 -0.000049 df H 14.698938 11.249452 3.788846 -0.000040 0.000058 0.000027 df H 10.042158 16.490073 22.275148 0.000071 -0.000002 -0.000068 df H 7.021547 15.144258 23.059522 -0.000196 0.000105 0.000057 df H 7.248919 18.385980 22.066292 -0.000161 0.000151 0.000150 df H 15.115741 6.250726 20.970045 -0.000041 -0.000005 0.000010 df H 11.976816 6.943019 22.066081 0.000054 -0.000197 -0.000064 df H 14.336382 9.391120 21.983651 0.000055 0.000012 -0.000144 df H 3.700349 21.834454 20.144867 -0.000201 0.000184 -0.000047 df H 4.407415 19.823173 17.490706 -0.000239 0.000137 -0.000181 df H 2.143082 22.341955 17.185842 -0.000194 0.000261 0.000383 df H 4.457517 27.388303 8.310316 -0.000050 -0.000166 -0.000066 df H 6.137637 26.768409 5.430573 0.000075 -0.000053 -0.000051 df H 7.826348 27.826206 8.186886 -0.000155 -0.000031 -0.000126 df H 13.130479 16.408041 5.409543 0.000069 -0.000267 0.000007 df H 15.636512 16.823441 3.181317 -0.000023 -0.000255 0.000273 df H 12.433732 17.460463 2.245769 -0.000102 -0.000370 -0.000069 df H 15.653107 25.146893 20.892058 -0.000141 0.000049 -0.000048 df H 17.070247 23.317570 23.349117 -0.000155 0.000011 -0.000274 df H 14.171175 24.991031 23.959119 -0.000206 0.000034 -0.000248 df H 11.739082 28.117870 21.323085 0.000033 0.000147 -0.000106 df H 8.827081 28.924909 19.795978 -0.000080 0.000203 0.000008 df H 10.887934 31.381846 20.906029 -0.000385 0.000136 0.000095 df H 20.764824 31.687099 22.507734 0.000310 0.000190 0.000004 df H 23.608535 29.957392 21.846400 0.000033 0.000132 0.000102 df H 20.692119 28.293114 22.231049 0.000076 0.000017 0.000018 df H 22.320730 32.394943 4.645567 -0.000514 -0.000305 -0.000206 df H 22.435736 29.018861 4.429497 -0.000475 0.000092 -0.000270 df H 25.092667 30.715163 5.653881 -0.000240 -0.000092 0.000032 df H 11.153838 27.120202 3.910248 -0.000157 0.000106 0.000051 df H 14.498281 26.662000 3.793867 -0.000137 -0.000061 0.000160 df H 13.177422 29.700005 3.017155 -0.000215 0.000022 0.000112 df H 21.303571 25.074295 2.238795 -0.000009 -0.000238 -0.000115 df H 20.088527 25.310380 5.417104 0.000418 0.000672 -0.000481 df H 19.035782 22.822822 3.393142 -0.000349 0.000079 0.000713 df H 29.632962 29.871143 6.590963 0.000569 -0.000258 0.000053 df H 31.165090 30.464375 9.547749 0.000253 -0.000201 -0.000094 df H 27.771268 30.397751 9.402871 0.000316 -0.000216 -0.000009 df H 28.031660 30.314591 18.088531 0.000238 -0.000101 0.000021 df H 31.426432 30.200391 18.027709 0.000102 -0.000071 -0.000022 df H 29.761363 29.534223 20.910304 -0.000179 -0.000280 0.000029 df H 21.603414 19.514556 24.486138 -0.000132 0.000075 -0.000052 df H 24.513780 21.153115 25.080301 -0.000191 0.000065 0.000102 df H 24.283706 18.950520 22.487461 -0.000188 0.000111 -0.000079 df H 30.975658 21.481718 21.694859 -0.000145 0.000079 -0.000006 df H 32.125936 18.430717 22.648515 0.000072 0.000185 -0.000017 df H 28.788252 19.064338 22.601326 -0.000132 0.000192 -0.000019 df H 25.166221 8.210791 21.816464 0.000275 -0.000392 -0.000024 df H 26.540922 11.153862 22.780334 0.000249 0.000038 -0.000233 df H 28.500444 8.420488 22.439064 0.000028 -0.000009 0.000065 df H 26.231011 7.100760 5.976750 -0.000111 -0.000003 0.000045 df H 29.124904 8.546205 4.935292 -0.000085 -0.000334 0.000167 df H 26.192012 10.253454 4.753287 -0.000012 -0.000059 0.000095 df H 30.270905 21.226556 4.816785 -0.000176 0.000049 0.000020 df H 28.104699 18.653041 4.452763 -0.000074 -0.000009 -0.000031 df H 31.412898 18.175456 3.839627 -0.000107 -0.000057 -0.000030 df H 24.174137 14.974500 5.915880 -0.000100 0.000484 0.000044 df H 22.762881 16.811490 3.452181 0.000097 0.000274 0.000187 df H 23.864310 13.669831 2.783471 0.000078 0.000224 0.000017 df H 16.652291 4.706861 8.063462 0.000140 0.000088 -0.000030 df H 18.646835 1.957380 8.166136 0.000173 0.000150 -0.000009 df H 18.547158 3.869231 5.365539 0.000080 0.000345 0.000037 df H 24.919941 5.392807 17.564975 -0.000043 0.000062 0.000078 df H 23.679692 2.244263 17.287823 -0.000068 -0.000048 0.000226 df H 23.501546 3.863041 20.256676 0.000015 0.000058 0.000076 df H 23.494394 14.237190 21.931766 0.000012 -0.000020 -0.000070 df H 22.378589 12.179662 24.402507 0.000059 -0.000022 -0.000360 df H 21.486553 15.443778 24.386839 0.000232 0.000149 -0.000330 df binding energy -20.8133046Ha -566.35907eV -13060.807kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.8139936Ha Electrostatic = 4.7522031Ha Exchange-correlation = 7.3402347Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3976709Ha ===================== Total DFT-D energy = -18978.9957146Ha Total Energy Binding E Time Iter Ef -18978.995715Ha -20.8133046Ha 41.0m 15 Df binding energy extrapolated to T=0K -20.8133046 Ha -566.35907 eV Evaluating last optimization step: Predicted energy change = -0.000310 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 8.147110 10.432098 9.402747 2 S 7.126071 11.173708 11.462487 3 Au 8.785735 10.959987 4.548607 4 S 7.523598 11.043622 2.481660 5 Au 9.536806 12.793145 7.039664 6 Au 11.672989 14.065439 8.470066 7 Au 7.301659 13.413833 5.348294 8 Au 7.680253 8.168155 6.927258 9 Au 5.528431 9.346591 8.405334 10 Au 8.326060 5.819995 5.429143 11 Au 12.319962 11.760824 7.117428 12 Au 14.208476 10.557007 8.626259 13 Au 11.752440 13.989850 5.640913 14 Au 14.353756 10.451335 5.733587 15 Au 7.176033 11.066444 6.862392 16 S 3.944645 8.199402 9.811054 17 S 16.229284 9.720697 4.407886 18 Au 12.597530 8.781822 7.161349 19 Au 10.859109 11.071182 9.436883 20 S 11.721813 12.142921 11.431709 21 Au 11.535970 10.609904 4.679634 22 S 12.299929 11.607329 2.587090 23 Au 12.644657 6.327928 8.575447 24 S 11.520337 16.172056 4.644859 25 S 11.133315 16.121254 9.592861 26 Au 10.432004 6.866054 7.000158 27 S 14.542064 5.349541 9.709093 28 Au 12.797566 6.310166 5.751530 29 S 14.756921 5.275026 4.806304 30 S 16.192046 9.760052 9.712505 31 Au 8.306824 5.779849 8.281016 32 S 6.681886 4.410663 9.409306 33 S 6.840630 4.695099 3.901863 34 S 6.942664 15.381349 3.988636 35 Au 10.017920 8.360077 9.388881 36 S 10.083318 6.906036 11.332210 37 Au 9.815312 8.332978 4.653091 38 S 10.494637 7.230467 2.598539 39 Au 7.011870 13.445578 8.187684 40 Au 5.499426 9.389123 5.578344 41 S 3.762604 8.195960 4.412331 42 S 6.503299 15.662910 8.966554 43 Au 5.336996 6.315587 9.599056 44 Au 5.320017 6.474194 4.114764 45 Au 8.815860 15.859215 9.335384 46 Au 9.233270 15.750234 4.345418 47 Au 15.365402 7.563990 9.708294 48 Au 15.465454 7.508723 4.593734 49 Au 10.827425 5.214165 3.755460 50 S 11.192119 3.031795 4.551728 51 Au 10.901730 3.119735 6.871573 52 Au 10.580222 4.933391 10.145262 53 S 10.734527 2.791428 9.182156 54 Au 13.828138 12.877148 3.868385 55 S 15.718392 13.854105 4.889296 56 Au 15.483324 13.715497 7.218917 57 Au 13.657008 12.971122 10.387795 58 S 15.714486 13.750385 9.558838 59 Au 5.563729 11.684670 3.616808 60 S 3.470030 12.364544 4.454412 61 Au 3.635500 12.431077 6.787472 62 Au 5.325338 11.925130 10.137833 63 S 3.367145 12.716159 9.093878 64 Au 9.938328 9.911536 6.983420 65 C 3.451458 8.893107 2.745062 66 C 7.514944 4.909168 2.205883 67 C 4.245436 8.718738 11.548690 68 C 7.209317 4.068624 11.139241 69 C 2.071779 11.506613 9.569640 70 C 3.299495 14.124823 3.969248 71 C 7.300778 9.284853 2.015300 72 C 8.080871 12.674007 11.928050 73 C 5.717677 15.600291 10.626009 74 C 11.408520 15.895234 11.394912 75 C 12.185159 16.225021 2.930934 76 C 6.877641 14.827349 2.233117 77 C 10.929460 12.708695 2.064114 78 C 15.620031 15.657151 4.573060 79 C 15.722137 15.541638 9.971762 80 C 12.318960 10.777057 12.495238 81 C 16.192174 10.288689 11.471077 82 C 14.205247 4.986655 11.480788 83 C 14.440645 4.698039 3.090313 84 C 15.889675 10.147789 2.653449 85 C 12.168724 7.882904 2.229050 86 C 9.761651 2.056713 3.935111 87 C 12.402504 2.165640 9.628943 88 C 11.598043 7.304638 12.277932 89 H 2.943223 8.125369 2.147164 90 H 4.378676 9.201312 2.251684 91 H 2.796407 9.762944 2.875890 92 H 6.749293 4.566929 1.498124 93 H 8.415408 4.287874 2.117945 94 H 7.778343 5.952953 2.004971 95 H 5.314081 8.726171 11.787501 96 H 3.715643 8.013996 12.202573 97 H 3.835963 9.729442 11.676979 98 H 7.998906 3.307742 11.096870 99 H 6.337858 3.674087 11.676867 100 H 7.586487 4.969567 11.633247 101 H 1.958140 11.554296 10.660205 102 H 2.332304 10.489971 9.255683 103 H 1.134070 11.822853 9.094356 104 H 2.358816 14.493266 4.397630 105 H 3.247898 14.165232 2.873735 106 H 4.141525 14.724994 4.332313 107 H 6.948350 8.682761 2.862607 108 H 8.274486 8.902582 1.683480 109 H 6.579648 9.239679 1.188410 110 H 8.283267 13.307163 11.055601 111 H 9.033186 12.339126 12.355820 112 H 7.499063 13.224684 12.678620 113 H 6.212055 14.879336 11.283691 114 H 4.671090 15.306402 10.475580 115 H 5.761647 16.606558 11.062994 116 H 10.988272 16.768091 11.910580 117 H 12.493099 15.852769 11.560617 118 H 10.949798 14.972071 11.764165 119 H 11.811621 17.142666 2.458328 120 H 11.872480 15.356120 2.343989 121 H 13.278468 16.253764 2.991905 122 H 5.902357 14.351393 2.069214 123 H 7.672160 14.108923 2.007628 124 H 6.973192 15.716566 1.596610 125 H 11.273365 13.268746 1.184719 126 H 10.630391 13.393677 2.866608 127 H 10.073302 12.077317 1.795573 128 H 15.681088 15.807128 3.487788 129 H 16.491856 16.121053 5.052451 130 H 14.695922 16.085797 4.975785 131 H 14.833715 16.041791 9.572038 132 H 16.630152 15.981359 9.539853 133 H 15.749035 15.628838 11.065257 134 H 11.432035 10.326658 12.957506 135 H 12.972134 11.193747 13.271924 136 H 12.850384 10.028184 11.899852 137 H 16.391612 11.367635 11.480425 138 H 17.000313 9.753116 11.985078 139 H 15.234087 10.088413 11.960107 140 H 13.317391 4.344964 11.544775 141 H 14.044851 5.902370 12.054834 142 H 15.081786 4.455930 11.874241 143 H 13.880853 3.757560 3.162760 144 H 15.412235 4.522457 2.611644 145 H 13.860216 5.425894 2.515331 146 H 16.018673 11.232610 2.548933 147 H 14.872366 9.870764 2.356301 148 H 16.622990 9.618037 2.031843 149 H 12.792402 7.924164 3.130549 150 H 12.045598 8.896258 1.826815 151 H 12.628449 7.233763 1.472950 152 H 8.812013 2.490764 4.267000 153 H 9.867480 1.035801 4.321333 154 H 9.814734 2.047509 2.839321 155 H 13.187065 2.853751 9.294985 156 H 12.530754 1.187613 9.148322 157 H 12.436482 2.044233 10.719371 158 H 12.432698 7.533997 11.605791 159 H 11.842239 6.445200 12.913251 160 H 11.370194 8.172495 12.904959 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000335 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.409382 Norm of Displacement of Cartesian Coordinates: 0.545399 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 89 -18978.9957146 -0.0004889 0.001155 0.132452 Step 89 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.488945E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.115480E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.132452E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.596864Ha -20.4144539Ha 1.48E-02 41.1m 1 Ef -18978.591242Ha -20.4088316Ha 1.16E-02 41.1m 2 Ef -18978.599219Ha -20.4168085Ha 2.54E-03 41.1m 3 Ef -18978.598527Ha -20.4161174Ha 1.23E-03 41.1m 4 Ef -18978.598419Ha -20.4160094Ha 8.33E-04 41.2m 5 Ef -18978.598377Ha -20.4159672Ha 5.15E-04 41.2m 6 Ef -18978.598381Ha -20.4159713Ha 9.14E-05 41.2m 7 Ef -18978.598399Ha -20.4159892Ha 4.23E-05 41.2m 8 Ef -18978.598405Ha -20.4159952Ha 2.08E-05 41.2m 9 Ef -18978.598407Ha -20.4159968Ha 1.17E-05 41.3m 10 Ef -18978.598408Ha -20.4159976Ha 6.34E-06 41.3m 11 Ef -18978.598408Ha -20.4159979Ha 2.63E-06 41.3m 12 Ef -18978.598408Ha -20.4159979Ha 1.39E-06 41.3m 13 Ef -18978.598408Ha -20.4159981Ha 8.40E-07 41.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17212Ha -4.684eV Energy of Lowest Unoccupied Molecular Orbital: -0.12060Ha -3.282eV 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 15.405970 19.705217 17.766318 -0.001976 0.002392 -0.000552 df S 13.487339 21.141856 21.655353 0.001001 -0.001329 0.000377 df Au 16.619741 20.730406 8.608092 0.000264 -0.000581 -0.001471 df S 14.245277 20.941889 4.704609 0.000822 -0.000885 0.001046 df Au 18.025244 24.175567 13.310201 -0.002193 0.001028 0.002125 df Au 22.060138 26.583742 16.012828 0.003397 0.000435 0.000789 df Au 13.802274 25.360285 10.127233 -0.000108 0.000824 -0.000963 df Au 14.522201 15.432874 13.085321 0.000358 -0.001051 0.000761 df Au 10.458052 17.676524 15.880301 -0.003355 -0.002843 0.000830 df Au 15.734192 10.985956 10.269091 -0.003779 -0.003677 -0.001186 df Au 23.288174 22.236807 13.450200 -0.000671 -0.002467 0.000939 df Au 26.845733 19.940393 16.300238 -0.002370 0.001749 -0.000269 df Au 22.212055 26.447101 10.670764 0.001094 -0.000786 -0.001703 df Au 27.125555 19.741933 10.835817 0.000767 -0.000191 0.000731 df Au 13.552828 20.915883 12.967263 0.002503 0.000483 -0.001103 df S 7.458574 15.498016 18.523368 -0.000673 0.000507 0.000166 df S 30.667653 18.356695 8.329020 -0.000098 -0.000067 -0.000425 df Au 23.800900 16.594070 13.533811 0.002826 0.001893 0.002067 df Au 20.537219 20.901866 17.829323 0.001307 -0.000037 -0.000020 df S 22.179897 22.907084 21.608830 -0.000782 -0.001359 0.000409 df Au 21.815667 20.011390 8.858869 -0.000338 0.002512 -0.000100 df S 23.258101 21.922235 4.914303 -0.001330 -0.001733 -0.001329 df Au 23.893734 11.962921 16.209033 0.001983 -0.000191 -0.000693 df S 21.779247 30.555821 8.772494 -0.001429 -0.000780 0.000689 df S 21.032177 30.458651 18.150515 -0.001410 -0.000094 -0.001004 df Au 19.712574 12.966041 13.230517 -0.001578 0.000691 0.002301 df S 27.479947 10.127475 18.351364 -0.001695 -0.000870 0.000720 df Au 24.183103 11.917578 10.874108 -0.001276 0.000341 -0.000298 df S 27.884200 9.957300 9.088587 0.000218 0.000308 0.000048 df S 30.606137 18.459046 18.358438 -0.000339 0.000160 -0.000040 df Au 15.697933 10.917206 15.659348 0.002915 0.002570 -0.000916 df S 12.624092 8.325435 17.775336 0.000085 0.000794 -0.000110 df S 12.916369 8.859314 7.398736 0.000086 0.000445 0.000378 df S 13.125149 29.078828 7.555869 0.000343 0.000733 0.000418 df Au 18.927464 15.783977 17.746195 -0.002336 -0.000925 -0.000533 df S 19.046449 13.035951 21.423612 0.001922 -0.000099 -0.000238 df Au 18.528160 15.745265 8.800916 0.000696 -0.000373 0.000454 df S 19.814664 13.656545 4.921839 0.000325 -0.000072 0.000927 df Au 13.262707 25.415299 15.484089 -0.000810 -0.001326 0.001860 df Au 10.415595 17.734004 10.522220 0.003067 0.002811 0.001785 df S 7.115780 15.499902 8.310890 0.000731 0.000690 -0.001073 df S 12.278850 29.601327 16.961591 0.000167 0.000142 -0.000512 df Au 10.085367 11.931632 18.128818 0.000103 -0.000468 0.000127 df Au 10.049323 12.229076 7.780610 -0.000242 -0.000040 -0.000618 df Au 16.650577 29.962974 17.666389 -0.000109 0.000818 0.000571 df Au 17.460839 29.742610 8.210608 -0.000349 -0.000718 0.000198 df Au 29.038925 14.310963 18.349652 0.001262 0.000002 -0.001624 df Au 29.219152 14.179075 8.681304 -0.000325 0.000364 0.000740 df Au 20.453988 9.848801 7.102975 -0.000078 0.000480 -0.000228 df S 21.132131 5.724994 8.618082 0.000027 0.000459 -0.000468 df Au 20.597197 5.885549 13.004509 0.000198 -0.000209 0.000466 df Au 19.993363 9.311830 19.186282 0.000567 -0.000618 0.000946 df S 20.294392 5.265743 17.370908 -0.000310 0.000950 -0.000196 df Au 26.141035 24.344944 7.319120 0.000241 0.000718 0.000377 df S 29.711116 26.213592 9.223233 0.000073 -0.000127 -0.000078 df Au 29.276417 25.935753 13.623186 -0.000007 0.000057 -0.000357 df Au 25.819424 24.500216 19.614531 -0.000930 0.002085 0.000568 df S 29.694861 26.014538 18.045712 0.000961 -0.001172 -0.000027 df Au 10.518429 22.106464 6.839117 -0.000335 0.000541 -0.000043 df S 6.551658 23.346146 8.427589 -0.000002 -0.000007 0.001037 df Au 6.879949 23.489795 12.831015 0.000600 -0.000420 0.000005 df Au 10.075102 22.554340 19.156349 -0.000507 0.000341 -0.000381 df S 6.372494 24.047190 17.181248 -0.000994 -0.000469 -0.000768 df Au 18.779681 18.728277 13.200517 -0.000430 -0.002397 -0.007437 df C 6.560611 16.800261 5.145638 0.000080 0.000458 0.000487 df C 14.195703 9.250599 4.193343 0.000065 0.000001 0.000166 df C 8.011814 16.498270 21.803307 0.000538 -0.000441 -0.000317 df C 13.610904 7.652520 21.043306 0.000330 -0.000136 0.001352 df C 3.919351 21.771365 18.081977 0.001444 -0.000166 -0.000355 df C 6.216504 26.674191 7.505892 -0.000196 -0.000118 0.000410 df C 13.834456 17.637816 3.752934 0.000217 0.001516 0.000137 df C 15.299314 23.978833 22.512494 0.000769 0.000374 0.000779 df C 10.786670 29.493042 20.092759 0.000557 -0.000316 0.000089 df C 21.562131 30.010670 21.551924 -0.000726 -0.000238 -0.000425 df C 23.038241 30.642550 5.534656 0.001849 0.000383 0.000596 df C 12.961466 28.055082 4.235421 0.000395 -0.000413 -0.000599 df C 20.665950 23.989097 3.916265 0.000615 -0.000656 0.000132 df C 29.475508 29.624172 8.659523 -0.000551 -0.000212 0.000269 df C 29.663730 29.404803 18.801434 0.000917 0.000077 0.000260 df C 23.334460 20.315260 23.583429 0.000168 0.000375 -0.000106 df C 30.601605 19.450802 21.684816 0.000268 -0.000225 0.000186 df C 26.860580 9.425540 21.701268 -0.000457 0.000457 0.000707 df C 27.286129 8.851622 5.849948 0.000035 0.000032 -0.000784 df C 30.022169 19.170635 5.016993 0.000493 -0.000046 0.000197 df C 22.973768 14.889037 4.204132 -0.000118 -0.000778 0.000001 df C 18.428559 3.878759 7.463034 -0.000089 -0.000767 -0.000292 df C 23.448629 4.086148 18.209224 -0.000008 0.000234 -0.000279 df C 21.903151 13.770949 23.228411 -0.000223 -0.000156 0.001086 df H 5.601430 15.347313 4.017630 -0.000092 -0.000029 -0.000197 df H 8.322819 17.368999 4.223382 0.000117 -0.000254 -0.000114 df H 5.328227 18.450746 5.374962 -0.000027 -0.000174 0.000024 df H 12.751372 8.597093 2.855872 0.000083 -0.000189 0.000012 df H 15.898240 8.077101 4.036184 0.000060 -0.000046 0.000023 df H 14.690594 11.222030 3.806079 -0.000169 -0.000025 0.000030 df H 10.028254 16.507270 22.267302 -0.000008 0.000066 -0.000090 df H 6.995914 15.182150 23.043364 -0.000183 0.000109 0.000040 df H 7.247391 18.414482 22.024089 -0.000144 0.000196 0.000046 df H 15.101910 6.214434 20.950975 -0.000015 -0.000010 -0.000128 df H 11.959498 6.898935 22.045445 0.000011 -0.000162 -0.000132 df H 14.321594 9.346436 21.993120 -0.000001 -0.000033 -0.000208 df H 3.704736 21.860194 20.143235 -0.000231 0.000104 0.000030 df H 4.405655 19.848192 17.488685 -0.000165 0.000031 -0.000184 df H 2.147892 22.373866 17.185127 -0.000314 0.000323 0.000357 df H 4.442327 27.373236 8.320449 -0.000027 -0.000011 -0.000162 df H 6.111138 26.747007 5.435687 0.000068 -0.000000 -0.000111 df H 7.810891 27.809447 8.183138 -0.000041 -0.000075 -0.000196 df H 13.147064 16.469677 5.322911 -0.000097 -0.000361 -0.000033 df H 15.680711 16.925000 3.133326 -0.000022 -0.000186 0.000249 df H 12.491473 17.592914 2.172200 -0.000124 -0.000031 -0.000154 df H 15.679558 25.165470 20.856256 -0.000143 -0.000002 0.000038 df H 17.099981 23.346689 23.319536 -0.000124 -0.000001 -0.000265 df H 14.206293 25.030698 23.927749 -0.000227 0.000042 -0.000233 df H 11.711769 28.128988 21.341037 0.000002 0.000066 -0.000087 df H 8.807592 28.943261 19.804658 -0.000151 0.000122 0.000003 df H 10.874977 31.396315 20.913594 -0.000374 0.000129 0.000003 df H 20.763322 31.649501 22.540437 0.000292 0.000137 0.000007 df H 23.612667 29.936869 21.860522 0.000054 0.000174 0.000128 df H 20.703434 28.257673 22.239179 0.000050 -0.000069 0.000040 df H 22.338650 32.377294 4.637055 -0.000634 -0.000291 -0.000301 df H 22.439143 29.002009 4.428285 -0.000482 0.000259 -0.000260 df H 25.103851 30.687012 5.650570 -0.000354 -0.000154 0.000094 df H 11.115144 27.158029 3.938925 -0.000140 0.000107 0.000040 df H 14.457130 26.701557 3.777919 -0.000184 0.000032 0.000066 df H 13.126857 29.745813 3.045362 -0.000206 0.000012 0.000159 df H 21.308967 25.042297 2.248335 -0.000178 -0.000209 -0.000192 df H 20.091284 25.289866 5.425905 0.000178 0.000972 -0.000137 df H 19.050609 22.789343 3.413761 -0.000517 -0.000072 0.000695 df H 29.570876 29.933220 6.611258 0.000481 -0.000119 0.000037 df H 31.118041 30.512879 9.562962 0.000193 -0.000194 -0.000047 df H 27.725044 30.404388 9.442988 0.000259 -0.000028 -0.000071 df H 27.970594 30.320438 18.040210 0.000180 -0.000085 -0.000051 df H 31.366075 30.249123 17.972462 -0.000053 -0.000290 -0.000096 df H 29.716130 29.588828 20.865917 -0.000227 -0.000296 -0.000071 df H 21.670465 19.458636 24.473933 -0.000037 0.000050 -0.000046 df H 24.589149 21.088900 25.041095 -0.000161 -0.000009 0.000116 df H 24.321095 18.904527 22.436471 -0.000177 -0.000005 -0.000175 df H 30.961028 21.492649 21.708568 -0.000185 0.000048 0.000019 df H 32.137871 18.448460 22.651897 0.000075 0.000191 -0.000025 df H 28.795166 19.053096 22.608144 -0.000146 0.000203 -0.000074 df H 25.167949 8.234656 21.823715 0.000315 -0.000318 -0.000131 df H 26.589948 11.149353 22.805901 0.000237 0.000081 -0.000077 df H 28.510807 8.392846 22.417228 0.000092 0.000014 -0.000112 df H 26.210921 7.086064 5.994969 -0.000174 0.000093 0.000096 df H 29.123293 8.500920 4.954757 -0.000076 -0.000207 0.000193 df H 26.206974 10.231648 4.751220 0.000005 -0.000045 0.000125 df H 30.248307 21.223529 4.826919 -0.000256 0.000068 0.000031 df H 28.103706 18.635793 4.452082 -0.000073 0.000020 -0.000062 df H 31.415738 18.184683 3.838828 -0.000126 -0.000041 -0.000057 df H 24.163129 14.965274 5.900486 -0.000119 0.000443 0.000087 df H 22.738029 16.803638 3.444751 0.000080 0.000179 0.000163 df H 23.830630 13.660855 2.769595 -0.000043 0.000256 -0.000018 df H 16.634005 4.697101 8.092750 0.000125 0.000033 -0.000004 df H 18.632387 1.951365 8.196316 0.000153 0.000205 -0.000050 df H 18.523860 3.855578 5.392071 0.000076 0.000307 0.000018 df H 24.928935 5.388046 17.577627 -0.000160 -0.000087 0.000126 df H 23.691014 2.239695 17.296558 -0.000074 -0.000150 0.000127 df H 23.517620 3.852437 20.269289 0.000086 0.000005 0.000109 df H 23.485552 14.212737 21.968578 -0.000125 -0.000122 0.000036 df H 22.358618 12.135285 24.415022 0.000082 -0.000026 -0.000454 df H 21.467834 15.400446 24.426443 0.000116 0.000147 -0.000348 df binding energy -20.8138249Ha -566.37323eV -13061.133kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.8135114Ha Electrostatic = 4.7508860Ha Exchange-correlation = 7.3407049Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978267Ha ===================== Total DFT-D energy = -18978.9962349Ha Total Energy Binding E Time Iter Ef -18978.996235Ha -20.8138249Ha 41.4m 15 Df binding energy extrapolated to T=0K -20.8138249 Ha -566.37323 eV Evaluating last optimization step: Predicted energy change = -0.000335 Ha Actual energy change = -0.000520 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.152488 10.427552 9.401531 2 S 7.137192 11.187788 11.459520 3 Au 8.794788 10.970059 4.555206 4 S 7.538276 11.081970 2.489572 5 Au 9.538549 12.793159 7.043455 6 Au 11.673723 14.067511 8.473624 7 Au 7.303849 13.420085 5.359101 8 Au 7.684818 8.166725 6.924454 9 Au 5.534163 9.354014 8.403494 10 Au 8.326176 5.813517 5.434169 11 Au 12.323571 11.767211 7.117539 12 Au 14.206150 10.552002 8.625715 13 Au 11.754113 13.995203 5.646725 14 Au 14.354226 10.446981 5.734068 15 Au 7.171848 11.068209 6.861980 16 S 3.946908 8.201197 9.802144 17 S 16.228623 9.713945 4.407528 18 Au 12.594894 8.781204 7.161784 19 Au 10.867828 11.060791 9.434871 20 S 11.737096 12.121907 11.434900 21 Au 11.544354 10.589572 4.687911 22 S 12.307657 11.600747 2.600537 23 Au 12.644020 6.330505 8.577451 24 S 11.525081 16.169444 4.642204 25 S 11.129749 16.118024 9.604839 26 Au 10.431445 6.861334 7.001288 27 S 14.541762 5.359229 9.711124 28 Au 12.797147 6.306511 5.754330 29 S 14.755683 5.269176 4.809473 30 S 16.196070 9.768107 9.714867 31 Au 8.306988 5.777137 8.286570 32 S 6.680382 4.405630 9.406303 33 S 6.835048 4.688147 3.915243 34 S 6.945529 15.387853 3.998394 35 Au 10.015983 8.352521 9.390882 36 S 10.078947 6.898328 11.336887 37 Au 9.804680 8.332036 4.657244 38 S 10.485469 7.226733 2.604525 39 Au 7.018322 13.449197 8.193827 40 Au 5.511695 9.384431 5.568119 41 S 3.765508 8.202195 4.397933 42 S 6.497688 15.664347 8.975687 43 Au 5.336946 6.313948 9.593357 44 Au 5.317873 6.471348 4.117322 45 Au 8.811106 15.855723 9.348650 46 Au 9.239878 15.739112 4.344866 47 Au 15.366738 7.573035 9.710218 48 Au 15.462109 7.503243 4.593948 49 Au 10.823784 5.211761 3.758733 50 S 11.182642 3.029537 4.560493 51 Au 10.899567 3.114499 6.881690 52 Au 10.580032 4.927608 10.152943 53 S 10.739330 2.786511 9.192289 54 Au 13.833240 12.882790 3.873111 55 S 15.722445 13.871635 4.880725 56 Au 15.492412 13.724610 7.209079 57 Au 13.663051 12.964956 10.379563 58 S 15.713844 13.766301 9.549379 59 Au 5.566113 11.698237 3.619105 60 S 3.466988 12.354248 4.459688 61 Au 3.640712 12.430264 6.789881 62 Au 5.331514 11.935243 10.137103 63 S 3.372178 12.725225 9.091925 64 Au 9.937779 9.910578 6.985413 65 C 3.471726 8.890315 2.722955 66 C 7.512043 4.895206 2.219022 67 C 4.239669 8.730509 11.537813 68 C 7.202580 4.049539 11.135638 69 C 2.074031 11.520910 9.568570 70 C 3.289632 14.115374 3.971947 71 C 7.320879 9.333530 1.985967 72 C 8.096048 12.689052 11.913099 73 C 5.708060 15.607046 10.632630 74 C 11.410188 15.880963 11.404787 75 C 12.191312 16.215339 2.928814 76 C 6.858912 14.846110 2.241288 77 C 10.935950 12.694483 2.072398 78 C 15.597767 15.676437 4.582422 79 C 15.697370 15.560352 9.949290 80 C 12.348064 10.750373 12.479813 81 C 16.193672 10.292921 11.475110 82 C 14.214007 4.987781 11.483816 83 C 14.439198 4.684076 3.095659 84 C 15.887047 10.144663 2.654878 85 C 12.157195 7.878939 2.224731 86 C 9.751974 2.052551 3.949267 87 C 12.408480 2.162297 9.635906 88 C 11.590648 7.287272 12.291946 89 H 2.964149 8.121448 2.126038 90 H 4.404246 9.191279 2.234917 91 H 2.819576 9.763715 2.844307 92 H 6.747735 4.549386 1.511263 93 H 8.412986 4.274218 2.135857 94 H 7.773927 5.938443 2.014090 95 H 5.306723 8.735271 11.783349 96 H 3.702078 8.034048 12.194023 97 H 3.835154 9.744524 11.654646 98 H 7.991587 3.288537 11.086778 99 H 6.328694 3.650759 11.665947 100 H 7.578661 4.945921 11.638258 101 H 1.960462 11.567917 10.659341 102 H 2.331372 10.503211 9.254614 103 H 1.136615 11.839740 9.093978 104 H 2.350778 14.485293 4.402992 105 H 3.233875 14.153907 2.876442 106 H 4.133346 14.716125 4.330330 107 H 6.957127 8.715378 2.816763 108 H 8.297875 8.956324 1.658085 109 H 6.610203 9.309769 1.149479 110 H 8.297265 13.316993 11.036655 111 H 9.048920 12.354536 12.340167 112 H 7.517646 13.245675 12.662019 113 H 6.197601 14.885219 11.293190 114 H 4.660777 15.316114 10.480173 115 H 5.754790 16.614214 11.066997 116 H 10.987477 16.748195 11.927885 117 H 12.495285 15.841909 11.568090 118 H 10.955786 14.953316 11.768467 119 H 11.821105 17.133326 2.453824 120 H 11.874283 15.347202 2.343347 121 H 13.284386 16.238867 2.990153 122 H 5.881881 14.371410 2.084390 123 H 7.650384 14.129855 1.999188 124 H 6.946434 15.740806 1.611536 125 H 11.276220 13.251813 1.189767 126 H 10.631850 13.382821 2.871265 127 H 10.081148 12.059601 1.806484 128 H 15.648233 15.839978 3.498527 129 H 16.466958 16.146720 5.060501 130 H 14.671461 16.089309 4.997014 131 H 14.801401 16.044885 9.546468 132 H 16.598212 16.007147 9.510617 133 H 15.725099 15.657734 11.041768 134 H 11.467516 10.297067 12.951048 135 H 13.012017 11.159765 13.251177 136 H 12.870169 10.003845 11.872869 137 H 16.383870 11.373420 11.487679 138 H 17.006629 9.762504 11.986867 139 H 15.237746 10.082464 11.963715 140 H 13.318305 4.357592 11.548613 141 H 14.070794 5.899983 12.068363 142 H 15.087269 4.441303 11.862686 143 H 13.870222 3.749784 3.172401 144 H 15.411383 4.498493 2.621945 145 H 13.868133 5.414355 2.514238 146 H 16.006715 11.231008 2.554296 147 H 14.871841 9.861637 2.355940 148 H 16.624493 9.622920 2.031420 149 H 12.786577 7.919282 3.122403 150 H 12.032447 8.892102 1.822884 151 H 12.610626 7.229013 1.465606 152 H 8.802337 2.485599 4.282499 153 H 9.859835 1.032618 4.337304 154 H 9.802405 2.040284 2.853361 155 H 13.191825 2.851231 9.301680 156 H 12.536745 1.185196 9.152944 157 H 12.444989 2.038622 10.726046 158 H 12.428019 7.521056 11.625271 159 H 11.831671 6.421716 12.919873 160 H 11.360289 8.149565 12.925917 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000336 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.414452 Norm of Displacement of Cartesian Coordinates: 0.533478 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 90 -18978.9962349 -0.0005203 0.001154 0.107794 Step 90 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.520320E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.115436E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.107794E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.597281Ha -20.4148708Ha 1.48E-02 41.5m 1 Ef -18978.591577Ha -20.4091665Ha 1.16E-02 41.5m 2 Ef -18978.599552Ha -20.4171423Ha 2.54E-03 41.5m 3 Ef -18978.598863Ha -20.4164531Ha 1.23E-03 41.6m 4 Ef -18978.598753Ha -20.4163434Ha 8.31E-04 41.6m 5 Ef -18978.598711Ha -20.4163012Ha 5.14E-04 41.6m 6 Ef -18978.598715Ha -20.4163046Ha 9.11E-05 41.6m 7 Ef -18978.598733Ha -20.4163231Ha 4.04E-05 41.6m 8 Ef -18978.598738Ha -20.4163275Ha 1.90E-05 41.7m 9 Ef -18978.598739Ha -20.4163289Ha 1.10E-05 41.7m 10 Ef -18978.598740Ha -20.4163297Ha 6.70E-06 41.7m 11 Ef -18978.598741Ha -20.4163308Ha 2.53E-06 41.7m 12 Ef -18978.598741Ha -20.4163313Ha 1.11E-06 41.7m 13 Ef -18978.598741Ha -20.4163314Ha 6.87E-07 41.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17232Ha -4.689eV Energy of Lowest Unoccupied Molecular Orbital: -0.12054Ha -3.280eV 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 15.417678 19.696207 17.764409 -0.001892 0.002013 -0.000558 df S 13.503981 21.165098 21.648851 0.001283 -0.001137 0.000743 df Au 16.637927 20.750421 8.622540 0.000061 -0.000393 -0.001544 df S 14.269187 21.007116 4.719857 0.000908 -0.000971 0.001050 df Au 18.032211 24.176213 13.319125 -0.002468 0.001057 0.002080 df Au 22.065116 26.586984 16.023231 0.003432 0.000467 0.000676 df Au 13.808498 25.375910 10.154921 0.000062 0.000623 0.000118 df Au 14.531603 15.430992 13.080199 0.000530 -0.000967 0.000448 df Au 10.466249 17.690072 15.872183 -0.003011 -0.002518 0.000687 df Au 15.736342 10.975585 10.282065 -0.003633 -0.003563 -0.000988 df Au 23.298172 22.248363 13.451058 -0.000776 -0.002057 0.001001 df Au 26.843812 19.927471 16.302554 -0.002515 0.001567 -0.000340 df Au 22.219629 26.458138 10.683666 0.001041 -0.000723 -0.001553 df Au 27.129435 19.732383 10.835271 0.000605 -0.000427 0.000461 df Au 13.546943 20.921897 12.967913 0.002045 0.000302 -0.001326 df S 7.462954 15.495365 18.499835 -0.000710 0.000255 0.000441 df S 30.668581 18.341375 8.326007 0.000046 -0.000203 -0.000516 df Au 23.797031 16.592165 13.534245 0.002821 0.001947 0.002234 df Au 20.556999 20.880542 17.825885 0.001296 -0.000042 -0.000366 df S 22.220009 22.871235 21.608777 -0.000897 -0.001623 0.001005 df Au 21.834833 19.974080 8.876233 -0.000167 0.002160 0.000190 df S 23.284137 21.912092 4.943190 -0.001465 -0.001236 -0.001406 df Au 23.892891 11.966138 16.211911 0.002264 -0.000052 -0.000867 df S 21.793140 30.554976 8.768410 -0.001285 -0.000905 0.000954 df S 21.029199 30.449784 18.179665 -0.001393 0.000002 -0.000997 df Au 19.711964 12.957036 13.232031 -0.001774 0.000416 0.002329 df S 27.481458 10.144726 18.354226 -0.001711 -0.000581 0.000614 df Au 24.182577 11.910194 10.878455 -0.001299 0.000324 -0.000063 df S 27.881923 9.944181 9.093237 0.000296 0.000337 -0.000106 df S 30.613310 18.470003 18.370967 -0.000303 -0.000013 0.000180 df Au 15.699604 10.911589 15.667837 0.002820 0.002333 -0.000877 df S 12.623445 8.313277 17.766155 0.000422 0.000692 0.000121 df S 12.913123 8.842726 7.425341 0.000120 0.000505 0.000625 df S 13.131024 29.096308 7.584530 0.000491 0.000540 -0.000131 df Au 18.923844 15.770455 17.749556 -0.002454 -0.000744 -0.000635 df S 19.036306 13.021038 21.428865 0.001797 -0.000230 -0.000231 df Au 18.507396 15.745497 8.806511 0.000644 -0.000213 0.000702 df S 19.795465 13.652234 4.927635 0.000381 -0.000126 0.001033 df Au 13.278116 25.424480 15.493025 -0.000510 -0.001233 0.001425 df Au 10.437477 17.725932 10.507321 0.003498 0.002880 0.002130 df S 7.122537 15.501232 8.294177 0.000279 0.000677 -0.001124 df S 12.272902 29.605845 16.975262 -0.000163 0.000046 -0.000195 df Au 10.090548 11.928162 18.110729 -0.000003 -0.000434 -0.000384 df Au 10.046311 12.213407 7.797131 -0.000193 -0.000344 -0.000540 df Au 16.645498 29.955033 17.693894 -0.000210 0.000699 0.000553 df Au 17.473792 29.741178 8.215869 -0.000047 -0.000841 0.000046 df Au 29.038186 14.326318 18.354681 0.001137 0.000091 -0.001750 df Au 29.213670 14.166260 8.679767 -0.000410 0.000372 0.000814 df Au 20.448566 9.845472 7.103839 0.000005 0.000704 -0.000599 df S 21.119886 5.724326 8.634969 -0.000157 0.000243 -0.000310 df Au 20.592441 5.882745 13.021509 0.000030 -0.000242 0.000504 df Au 19.990942 9.300207 19.195835 0.000460 -0.000504 0.001040 df S 20.300513 5.253552 17.386125 -0.000180 0.000978 -0.000272 df Au 26.157349 24.358705 7.331468 0.000423 0.001062 0.000439 df S 29.724953 26.251110 9.209044 0.000012 -0.000484 0.000014 df Au 29.301234 25.957828 13.606180 0.000046 0.000301 -0.000523 df Au 25.843646 24.491660 19.598578 -0.000761 0.002001 0.000355 df S 29.703069 26.049602 18.027556 0.001205 -0.001007 -0.000227 df Au 10.523501 22.129970 6.846709 -0.000564 0.001033 -0.000113 df S 6.543781 23.331154 8.430019 0.000074 -0.000895 0.001286 df Au 6.873314 23.497762 12.831556 0.000404 -0.000206 0.000167 df Au 10.085261 22.572085 19.153587 -0.000357 0.000549 -0.000372 df S 6.379537 24.065878 17.178732 -0.001036 -0.000604 -0.001077 df Au 18.780859 18.726990 13.205140 -0.000340 -0.002406 -0.007715 df C 6.589339 16.774323 5.112187 -0.000046 0.000194 -0.000024 df C 14.191175 9.232542 4.218028 0.000420 0.000046 0.000133 df C 7.985309 16.511797 21.780062 0.000163 -0.000207 -0.000122 df C 13.597394 7.622811 21.032952 0.000357 -0.000347 0.001281 df C 3.918379 21.799066 18.080074 0.001098 0.000424 -0.000421 df C 6.200926 26.661628 7.503751 -0.000249 0.000191 0.000253 df C 13.872156 17.716395 3.712961 0.000196 0.000944 -0.000122 df C 15.322979 24.003114 22.480869 0.000331 0.000392 0.000302 df C 10.767424 29.511502 20.099109 0.000441 0.000130 -0.000061 df C 21.573008 29.983148 21.577150 -0.000305 -0.000051 -0.000240 df C 23.036879 30.618559 5.524578 0.001303 0.000079 0.000526 df C 12.927105 28.099149 4.261710 0.000051 -0.000243 -0.000100 df C 20.685504 23.956649 3.927188 0.001152 -0.000832 0.000038 df C 29.431269 29.663894 8.680066 -0.000260 -0.000627 0.000197 df C 29.622038 29.444109 18.758888 0.000785 0.000154 0.000314 df C 23.400828 20.271991 23.553501 -0.000009 0.000837 -0.000409 df C 30.603407 19.450834 21.701054 0.000168 -0.000172 0.000347 df C 26.865635 9.424497 21.701915 -0.000155 0.000210 0.000795 df C 27.288050 8.826597 5.858031 0.000036 -0.000472 -0.000652 df C 30.017413 19.164475 5.017772 0.000393 -0.000090 0.000266 df C 22.950483 14.884295 4.188573 -0.000055 -0.000298 -0.000077 df C 18.414168 3.876484 7.493615 0.000114 -0.000357 -0.000036 df C 23.456262 4.075752 18.220058 -0.000072 0.000340 -0.000095 df C 21.890368 13.748859 23.241480 0.000122 -0.000131 0.000641 df H 5.632066 15.312843 3.994456 -0.000095 -0.000021 -0.000056 df H 8.357224 17.332270 4.194173 0.000113 -0.000113 -0.000123 df H 5.359751 18.429890 5.321546 0.000015 -0.000177 0.000128 df H 12.747801 8.574219 2.881338 -0.000005 -0.000148 -0.000071 df H 15.896706 8.063776 4.063342 0.000001 -0.000006 0.000099 df H 14.679477 11.204807 3.827613 -0.000260 -0.000085 -0.000007 df H 9.996686 16.519977 22.265414 -0.000064 0.000111 -0.000061 df H 6.954541 15.205241 23.017491 -0.000081 0.000085 0.000019 df H 7.224744 18.431251 21.979537 -0.000038 0.000122 -0.000083 df H 15.088410 6.185216 20.935997 0.000006 0.000024 -0.000219 df H 11.941236 6.864504 22.023444 -0.000020 -0.000050 -0.000148 df H 14.304151 9.310143 21.997192 -0.000054 -0.000060 -0.000169 df H 3.705635 21.883921 20.141864 -0.000115 -0.000100 0.000101 df H 4.401308 19.874654 17.485981 -0.000064 -0.000095 -0.000167 df H 2.148700 22.404418 17.181779 -0.000314 0.000245 0.000237 df H 4.428554 27.363024 8.320487 -0.000026 0.000135 -0.000194 df H 6.092117 26.732957 5.433657 0.000032 0.000054 -0.000116 df H 7.796800 27.796695 8.178650 0.000087 -0.000079 -0.000160 df H 13.170835 16.529271 5.261634 -0.000191 -0.000115 0.000051 df H 15.724680 17.015742 3.098440 0.000004 -0.000061 0.000134 df H 12.544659 17.700709 2.119902 0.000076 0.000283 -0.000024 df H 15.703320 25.179174 20.817102 -0.000094 -0.000051 0.000103 df H 17.124202 23.371834 23.288929 -0.000042 -0.000009 -0.000133 df H 14.238987 25.067812 23.893840 -0.000166 0.000027 -0.000117 df H 11.678985 28.145141 21.355537 -0.000027 -0.000022 -0.000002 df H 8.787019 28.969720 19.804434 -0.000154 -0.000039 -0.000007 df H 10.865994 31.416635 20.913549 -0.000226 0.000078 -0.000112 df H 20.767239 31.610470 22.579035 0.000144 0.000051 -0.000006 df H 23.624645 29.915779 21.878415 0.000039 0.000150 0.000078 df H 20.722865 28.221906 22.254268 -0.000011 -0.000097 0.000033 df H 22.350209 32.357486 4.624635 -0.000491 -0.000138 -0.000261 df H 22.421820 28.978096 4.427838 -0.000277 0.000284 -0.000159 df H 25.103432 30.646873 5.630553 -0.000304 -0.000105 0.000088 df H 11.080096 27.199918 3.977141 -0.000079 0.000056 -0.000004 df H 14.419715 26.753244 3.771851 -0.000168 0.000105 -0.000013 df H 13.075476 29.800261 3.084463 -0.000159 0.000025 0.000134 df H 21.327627 25.015976 2.262576 -0.000354 -0.000291 -0.000366 df H 20.084776 25.249231 5.434392 -0.000034 0.000941 0.000169 df H 19.084156 22.743861 3.410852 -0.000540 -0.000105 0.000628 df H 29.498060 29.999811 6.634764 0.000298 0.000064 -0.000003 df H 31.066511 30.570468 9.579147 0.000101 -0.000135 0.000050 df H 27.675376 30.405376 9.490283 0.000063 0.000125 0.000003 df H 27.913825 30.329470 17.994462 0.000138 -0.000131 -0.000144 df H 31.310105 30.303433 17.916947 -0.000081 -0.000460 -0.000095 df H 29.680471 29.648608 20.821255 -0.000124 -0.000224 -0.000109 df H 21.749948 19.410965 24.463460 0.000050 -0.000002 -0.000039 df H 24.676317 21.036608 24.997779 -0.000058 -0.000090 0.000050 df H 24.371806 18.863113 22.390151 -0.000093 -0.000140 -0.000139 df H 30.949458 21.494776 21.733524 -0.000153 0.000025 0.000005 df H 32.146868 18.453767 22.662295 0.000044 0.000143 -0.000039 df H 28.801511 19.033549 22.623494 -0.000085 0.000127 -0.000104 df H 25.156059 8.258314 21.819547 0.000232 -0.000125 -0.000177 df H 26.620156 11.140723 22.824960 0.000024 0.000037 0.000133 df H 28.504836 8.362814 22.400624 0.000129 0.000072 -0.000216 df H 26.198869 7.070423 6.005547 -0.000199 0.000198 0.000103 df H 29.127531 8.461987 4.972567 -0.000028 -0.000023 0.000144 df H 26.226668 10.211113 4.746937 0.000053 0.000033 0.000064 df H 30.230273 21.219617 4.835564 -0.000268 0.000078 0.000027 df H 28.102274 18.620656 4.450257 -0.000060 0.000043 -0.000073 df H 31.417901 18.192853 3.835905 -0.000086 0.000022 -0.000053 df H 24.152465 14.954981 5.876513 -0.000073 0.000229 0.000128 df H 22.712009 16.798077 3.429106 0.000018 0.000034 0.000064 df H 23.793278 13.652559 2.748639 -0.000112 0.000191 -0.000016 df H 16.620013 4.695538 8.123698 0.000085 -0.000050 0.000030 df H 18.618791 1.951464 8.233650 0.000126 0.000150 -0.000109 df H 18.504236 3.840767 5.422435 0.000062 0.000162 -0.000013 df H 24.935416 5.379879 17.590935 -0.000188 -0.000191 0.000121 df H 23.699881 2.232891 17.299979 -0.000065 -0.000187 0.000011 df H 23.526490 3.834945 20.279170 0.000099 -0.000027 0.000100 df H 23.474738 14.203552 21.989422 -0.000166 -0.000183 0.000118 df H 22.347090 12.106711 24.418931 0.000064 -0.000018 -0.000333 df H 21.445835 15.366515 24.453080 -0.000039 0.000083 -0.000210 df binding energy -20.8143450Ha -566.38739eV -13061.460kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.8241410Ha Electrostatic = 4.7614545Ha Exchange-correlation = 7.3404327Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980136Ha ===================== Total DFT-D energy = -18978.9967551Ha Total Energy Binding E Time Iter Ef -18978.996755Ha -20.8143450Ha 41.9m 15 Df binding energy extrapolated to T=0K -20.8143450 Ha -566.38739 eV Evaluating last optimization step: Predicted energy change = -0.000336 Ha Actual energy change = -0.000520 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.158684 10.422784 9.400520 2 S 7.145999 11.200088 11.456078 3 Au 8.804412 10.980650 4.562852 4 S 7.550929 11.116487 2.497641 5 Au 9.542235 12.793501 7.048177 6 Au 11.676356 14.069226 8.479128 7 Au 7.307142 13.428353 5.373753 8 Au 7.689793 8.165729 6.921743 9 Au 5.538500 9.361183 8.399198 10 Au 8.327313 5.808029 5.441034 11 Au 12.328862 11.773327 7.117993 12 Au 14.205133 10.545164 8.626940 13 Au 11.758121 14.001044 5.653553 14 Au 14.356279 10.441927 5.733779 15 Au 7.168734 11.071391 6.862324 16 S 3.949225 8.199794 9.789691 17 S 16.229114 9.705838 4.405933 18 Au 12.592847 8.780196 7.162014 19 Au 10.878296 11.049507 9.433052 20 S 11.758322 12.102936 11.434873 21 Au 11.554496 10.569828 4.697100 22 S 12.321435 11.595380 2.615824 23 Au 12.643573 6.332208 8.578974 24 S 11.532433 16.168997 4.640043 25 S 11.128173 16.113332 9.620264 26 Au 10.431122 6.856568 7.002089 27 S 14.542561 5.368358 9.712638 28 Au 12.796869 6.302603 5.756631 29 S 14.754478 5.262234 4.811934 30 S 16.199866 9.773905 9.721497 31 Au 8.307872 5.774164 8.291062 32 S 6.680039 4.399197 9.401444 33 S 6.833330 4.679369 3.929321 34 S 6.948639 15.397103 4.013560 35 Au 10.014067 8.345366 9.392661 36 S 10.073579 6.890437 11.339667 37 Au 9.793692 8.332158 4.660205 38 S 10.475309 7.224451 2.607592 39 Au 7.026476 13.454055 8.198556 40 Au 5.523275 9.380159 5.560235 41 S 3.769084 8.202899 4.389090 42 S 6.494540 15.666738 8.982922 43 Au 5.339688 6.312112 9.583785 44 Au 5.316279 6.463057 4.126064 45 Au 8.808418 15.851521 9.363205 46 Au 9.246733 15.738354 4.347651 47 Au 15.366346 7.581161 9.712879 48 Au 15.459209 7.496462 4.593135 49 Au 10.820915 5.210000 3.759190 50 S 11.176162 3.029183 4.569429 51 Au 10.897051 3.113015 6.890686 52 Au 10.578751 4.921457 10.157998 53 S 10.742569 2.780060 9.200341 54 Au 13.841873 12.890072 3.879646 55 S 15.729767 13.891489 4.873216 56 Au 15.505545 13.736291 7.200080 57 Au 13.675868 12.960428 10.371121 58 S 15.718187 13.784856 9.539772 59 Au 5.568797 11.710676 3.623122 60 S 3.462820 12.346315 4.460974 61 Au 3.637201 12.434480 6.790167 62 Au 5.336891 11.944633 10.135642 63 S 3.375906 12.735114 9.090594 64 Au 9.938403 9.909896 6.987859 65 C 3.486928 8.876589 2.705253 66 C 7.509646 4.885651 2.232084 67 C 4.225643 8.737667 11.525512 68 C 7.195431 4.033818 11.130159 69 C 2.073517 11.535569 9.567563 70 C 3.281389 14.108726 3.970814 71 C 7.340829 9.375112 1.964814 72 C 8.108571 12.701901 11.896364 73 C 5.697875 15.616814 10.635991 74 C 11.415944 15.866399 11.418136 75 C 12.190592 16.202643 2.923481 76 C 6.840729 14.869429 2.255200 77 C 10.946297 12.677312 2.078178 78 C 15.574357 15.697457 4.593293 79 C 15.675307 15.581151 9.926776 80 C 12.383185 10.727476 12.463976 81 C 16.194625 10.292938 11.483703 82 C 14.216682 4.987229 11.484159 83 C 14.440214 4.670834 3.099937 84 C 15.884531 10.141404 2.655290 85 C 12.144873 7.876430 2.216497 86 C 9.744358 2.051347 3.965450 87 C 12.412519 2.156795 9.641640 88 C 11.583884 7.275583 12.298862 89 H 2.980361 8.103207 2.113775 90 H 4.422453 9.171842 2.219461 91 H 2.836258 9.752678 2.816041 92 H 6.745846 4.537281 1.524738 93 H 8.412175 4.267167 2.150228 94 H 7.768045 5.929329 2.025486 95 H 5.290019 8.741995 11.782350 96 H 3.680184 8.046267 12.180332 97 H 3.823170 9.753398 11.631070 98 H 7.984443 3.273075 11.078853 99 H 6.319030 3.632539 11.654305 100 H 7.569431 4.926715 11.640413 101 H 1.960937 11.580472 10.658616 102 H 2.329072 10.517214 9.253183 103 H 1.137043 11.855907 9.092206 104 H 2.343490 14.479889 4.403012 105 H 3.223809 14.146471 2.875367 106 H 4.125889 14.709378 4.327955 107 H 6.969705 8.746914 2.784337 108 H 8.321142 9.004343 1.639624 109 H 6.638348 9.366812 1.121804 110 H 8.309839 13.324245 11.015936 111 H 9.061737 12.367842 12.323970 112 H 7.534948 13.265315 12.644075 113 H 6.180253 14.893767 11.300864 114 H 4.649890 15.330116 10.480055 115 H 5.750036 16.624967 11.066974 116 H 10.989549 16.727540 11.948311 117 H 12.501624 15.830748 11.577559 118 H 10.966068 14.934390 11.776451 119 H 11.827221 17.122844 2.447251 120 H 11.865116 15.334548 2.343111 121 H 13.284164 16.217627 2.979560 122 H 5.863334 14.393577 2.104612 123 H 7.630585 14.157207 1.995978 124 H 6.919244 15.769619 1.632227 125 H 11.286094 13.237884 1.197304 126 H 10.628406 13.361318 2.875756 127 H 10.098900 12.035533 1.804945 128 H 15.609701 15.875216 3.510966 129 H 16.439689 16.177195 5.069066 130 H 14.645179 16.089832 5.022041 131 H 14.771360 16.049664 9.522259 132 H 16.568594 16.035886 9.481240 133 H 15.706229 15.689367 11.018134 134 H 11.509577 10.271840 12.945506 135 H 13.058144 11.132094 13.228255 136 H 12.897004 9.981929 11.848358 137 H 16.377748 11.374546 11.500886 138 H 17.011390 9.765313 11.992370 139 H 15.241103 10.072120 11.971838 140 H 13.312013 4.370111 11.546407 141 H 14.086780 5.895417 12.078448 142 H 15.084110 4.425410 11.853900 143 H 13.863844 3.741507 3.177999 144 H 15.413625 4.477891 2.631369 145 H 13.878555 5.403488 2.511971 146 H 15.997171 11.228938 2.558870 147 H 14.871083 9.853627 2.354974 148 H 16.625637 9.627243 2.029873 149 H 12.780934 7.913835 3.109717 150 H 12.018677 8.889160 1.814605 151 H 12.590860 7.224623 1.454517 152 H 8.794932 2.484772 4.298876 153 H 9.852640 1.032671 4.357060 154 H 9.792020 2.032447 2.869429 155 H 13.195254 2.846909 9.308722 156 H 12.541437 1.181595 9.154755 157 H 12.449682 2.029366 10.731274 158 H 12.422297 7.516196 11.636301 159 H 11.825571 6.406595 12.921942 160 H 11.348647 8.131610 12.940012 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000332 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.415405 Norm of Displacement of Cartesian Coordinates: 0.488500 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 91 -18978.9967551 -0.0005202 0.001308 0.082306 Step 91 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.520156E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.130771E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.823061E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.597662Ha -20.4152515Ha 1.48E-02 41.9m 1 Ef -18978.591884Ha -20.4094741Ha 1.16E-02 42.0m 2 Ef -18978.599873Ha -20.4174627Ha 2.54E-03 42.0m 3 Ef -18978.599179Ha -20.4167688Ha 1.23E-03 42.0m 4 Ef -18978.599067Ha -20.4166570Ha 8.31E-04 42.0m 5 Ef -18978.599024Ha -20.4166140Ha 5.17E-04 42.0m 6 Ef -18978.599026Ha -20.4166162Ha 9.11E-05 42.1m 7 Ef -18978.599044Ha -20.4166342Ha 4.16E-05 42.1m 8 Ef -18978.599050Ha -20.4166397Ha 2.06E-05 42.1m 9 Ef -18978.599051Ha -20.4166414Ha 1.17E-05 42.1m 10 Ef -18978.599052Ha -20.4166421Ha 6.32E-06 42.1m 11 Ef -18978.599053Ha -20.4166425Ha 2.58E-06 42.1m 12 Ef -18978.599053Ha -20.4166426Ha 1.32E-06 42.2m 13 Ef -18978.599053Ha -20.4166428Ha 7.97E-07 42.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17248Ha -4.694eV Energy of Lowest Unoccupied Molecular Orbital: -0.12052Ha -3.280eV 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 15.430416 19.687023 17.762315 -0.001672 0.001626 -0.000560 df S 13.514690 21.183055 21.640568 0.001417 -0.000809 0.001086 df Au 16.656597 20.769103 8.637525 -0.000101 -0.000301 -0.001407 df S 14.287672 21.057883 4.734327 0.000834 -0.000552 0.001028 df Au 18.042323 24.177424 13.327118 -0.002806 0.001059 0.002084 df Au 22.073487 26.588844 16.034861 0.003441 0.000582 0.000744 df Au 13.817350 25.395831 10.182354 0.000158 0.000482 0.001269 df Au 14.540580 15.429902 13.075180 0.000660 -0.000940 0.000126 df Au 10.472161 17.704029 15.860425 -0.002792 -0.002281 0.000297 df Au 15.737460 10.967248 10.296366 -0.003441 -0.003316 -0.000567 df Au 23.310904 22.258622 13.450424 -0.000956 -0.001696 0.000953 df Au 26.844833 19.910898 16.304836 -0.002557 0.001261 -0.000311 df Au 22.230809 26.469486 10.694410 0.001116 -0.000850 -0.001438 df Au 27.136388 19.720990 10.832892 0.000459 -0.000635 0.000092 df Au 13.542671 20.930554 12.969187 0.001613 0.000241 -0.001379 df S 7.468459 15.491203 18.473093 -0.000595 -0.000075 0.000519 df S 30.672538 18.323474 8.321450 0.000234 -0.000323 -0.000545 df Au 23.793389 16.588902 13.533564 0.002743 0.001973 0.002383 df Au 20.577135 20.859434 17.822274 0.001159 -0.000059 -0.000706 df S 22.264428 22.840334 21.603647 -0.000801 -0.001572 0.001264 df Au 21.855921 19.936238 8.893581 0.000100 0.001823 0.000503 df S 23.319929 21.899938 4.973894 -0.001248 -0.000639 -0.001311 df Au 23.890736 11.967705 16.214790 0.002397 0.000069 -0.000887 df S 21.811732 30.558299 8.760512 -0.000864 -0.000870 0.001209 df S 21.030292 30.437685 18.211965 -0.001441 0.000013 -0.001010 df Au 19.710211 12.947755 13.233291 -0.002090 0.000071 0.002371 df S 27.483268 10.161325 18.358376 -0.001529 -0.000087 0.000736 df Au 24.180512 11.901960 10.881514 -0.001326 0.000293 0.000148 df S 27.877586 9.929624 9.095470 0.000330 0.000267 -0.000355 df S 30.622415 18.477986 18.384902 -0.000266 -0.000231 0.000563 df Au 15.700560 10.906349 15.675358 0.002800 0.002135 -0.000845 df S 12.621377 8.301480 17.755704 0.000669 0.000568 0.000493 df S 12.912607 8.825744 7.449556 0.000182 0.000555 0.000824 df S 13.137455 29.119553 7.616257 0.000428 0.000229 -0.000673 df Au 18.919659 15.757905 17.752181 -0.002496 -0.000545 -0.000617 df S 19.023772 13.006150 21.430167 0.001543 -0.000316 -0.000158 df Au 18.485355 15.745445 8.809788 0.000488 -0.000032 0.000906 df S 19.772937 13.646072 4.929088 0.000251 -0.000134 0.000885 df Au 13.296361 25.436366 15.497917 -0.000085 -0.001086 0.000767 df Au 10.457388 17.719003 10.496212 0.003887 0.002815 0.002524 df S 7.129148 15.496973 8.287893 -0.000023 0.000555 -0.001224 df S 12.272695 29.612533 16.984391 -0.000330 -0.000029 -0.000004 df Au 10.097898 11.926348 18.089182 -0.000013 -0.000311 -0.000680 df Au 10.042254 12.193047 7.821360 -0.000241 -0.000621 -0.000403 df Au 16.645417 29.947696 17.718342 -0.000304 0.000594 0.000481 df Au 17.485262 29.766034 8.225533 0.000228 -0.000583 -0.000195 df Au 29.037600 14.339603 18.360631 0.000978 0.000056 -0.001936 df Au 29.209733 14.150971 8.676746 -0.000486 0.000316 0.000818 df Au 20.443202 9.839825 7.103343 0.000094 0.000682 -0.000820 df S 21.112816 5.722013 8.649171 -0.000250 -0.000067 -0.000002 df Au 20.586640 5.882034 13.033633 -0.000185 -0.000140 0.000404 df Au 19.986417 9.288440 19.198448 0.000385 -0.000335 0.000983 df S 20.301708 5.238608 17.395546 -0.000069 0.000775 -0.000399 df Au 26.177986 24.371860 7.345958 0.000463 0.001229 0.000385 df S 29.738618 26.293909 9.200678 -0.000110 -0.000822 0.000190 df Au 29.324312 25.983905 13.595157 0.000072 0.000361 -0.000511 df Au 25.873474 24.486911 19.585758 -0.000590 0.002019 0.000240 df S 29.713423 26.089274 18.013874 0.001336 -0.000925 -0.000498 df Au 10.532350 22.151857 6.860178 -0.000554 0.001329 -0.000071 df S 6.538682 23.331144 8.425188 0.000109 -0.001545 0.000991 df Au 6.853430 23.514122 12.829082 0.000047 0.000124 0.000203 df Au 10.091525 22.583057 19.149427 -0.000123 0.000606 -0.000169 df S 6.380261 24.076619 17.179458 -0.000739 -0.000537 -0.001014 df Au 18.783508 18.725944 13.209691 -0.000211 -0.002369 -0.007900 df C 6.614384 16.742904 5.090573 -0.000139 -0.000165 -0.000488 df C 14.182867 9.223945 4.238885 0.000632 0.000010 0.000043 df C 7.958145 16.512596 21.757695 -0.000329 0.000132 0.000088 df C 13.582102 7.608440 21.022214 0.000288 -0.000430 0.000639 df C 3.913790 21.810954 18.078197 0.000281 0.000825 -0.000301 df C 6.194810 26.665516 7.501464 -0.000215 0.000434 -0.000030 df C 13.901736 17.773243 3.690395 0.000088 0.000003 -0.000368 df C 15.341092 24.020089 22.448794 -0.000277 0.000265 -0.000312 df C 10.753596 29.525425 20.101139 0.000115 0.000481 -0.000221 df C 21.584145 29.951893 21.606147 0.000252 0.000114 0.000057 df C 23.022487 30.590301 5.504090 0.000110 -0.000213 0.000312 df C 12.906872 28.141225 4.292932 -0.000377 0.000097 0.000415 df C 20.714474 23.921122 3.933208 0.001346 -0.000543 0.000162 df C 29.384399 29.706724 8.697859 0.000198 -0.000604 -0.000100 df C 29.582302 29.485964 18.726292 0.000292 0.000037 0.000224 df C 23.465399 20.237517 23.530164 -0.000134 0.000938 -0.000591 df C 30.610763 19.451115 21.716985 -0.000040 -0.000013 0.000395 df C 26.857192 9.428863 21.701028 0.000233 -0.000152 0.000523 df C 27.289058 8.808257 5.862081 -0.000011 -0.000772 -0.000213 df C 30.017115 19.155493 5.016013 0.000106 -0.000090 0.000209 df C 22.925146 14.877931 4.171557 0.000013 0.000345 -0.000116 df C 18.403317 3.876528 7.519305 0.000327 0.000273 0.000203 df C 23.458802 4.063645 18.228283 -0.000146 0.000242 0.000132 df C 21.876884 13.739610 23.242032 0.000421 -0.000028 -0.000108 df H 5.660561 15.271806 3.983673 -0.000059 -0.000015 0.000133 df H 8.387178 17.292009 4.177045 0.000062 0.000048 -0.000072 df H 5.386670 18.403058 5.278595 0.000020 -0.000073 0.000162 df H 12.738375 8.563542 2.904231 -0.000076 -0.000091 -0.000112 df H 15.892484 8.062347 4.079605 -0.000035 0.000079 0.000141 df H 14.663183 11.198499 3.849944 -0.000278 -0.000086 -0.000053 df H 9.964114 16.516704 22.265470 -0.000060 0.000081 0.000006 df H 6.912574 15.209183 22.985600 0.000047 0.000028 -0.000013 df H 7.201592 18.434063 21.945010 0.000110 0.000002 -0.000144 df H 15.074771 6.172188 20.931230 0.000012 0.000071 -0.000213 df H 11.922490 6.849218 22.006388 -0.000032 0.000069 -0.000100 df H 14.283288 9.293781 21.994618 -0.000083 -0.000053 -0.000038 df H 3.703831 21.888900 20.140470 0.000096 -0.000334 0.000129 df H 4.398695 19.887622 17.480776 0.000012 -0.000168 -0.000147 df H 2.146005 22.415650 17.176871 -0.000187 0.000064 0.000072 df H 4.421891 27.365478 8.318642 -0.000033 0.000206 -0.000120 df H 6.087798 26.741162 5.431662 -0.000012 0.000077 -0.000057 df H 7.789345 27.798912 8.183014 0.000137 -0.000046 -0.000027 df H 13.193904 16.575053 5.226256 -0.000226 0.000209 0.000049 df H 15.759187 17.084269 3.078118 0.000004 0.000073 0.000008 df H 12.583679 17.773132 2.090202 0.000251 0.000330 0.000073 df H 15.724082 25.186191 20.778370 -0.000016 -0.000059 0.000109 df H 17.141920 23.388511 23.259485 0.000037 -0.000006 0.000066 df H 14.267825 25.098119 23.860266 -0.000048 -0.000000 0.000059 df H 11.651833 28.153637 21.361912 -0.000044 -0.000071 0.000099 df H 8.771997 28.993025 19.798968 -0.000078 -0.000194 -0.000013 df H 10.864752 31.429841 20.914756 -0.000004 -0.000000 -0.000187 df H 20.770632 31.567907 22.620230 -0.000073 -0.000030 -0.000025 df H 23.636368 29.888130 21.901575 -0.000009 0.000067 -0.000015 df H 20.739781 28.183495 22.271582 -0.000082 -0.000051 -0.000004 df H 22.355321 32.336877 4.604417 -0.000134 0.000078 -0.000108 df H 22.381041 28.950110 4.423122 0.000038 0.000121 -0.000019 df H 25.090941 30.594153 5.589261 -0.000102 0.000048 -0.000009 df H 11.063615 27.232087 4.016887 0.000001 -0.000030 -0.000052 df H 14.402602 26.806641 3.779558 -0.000061 0.000078 -0.000060 df H 13.037329 29.848976 3.123299 -0.000089 0.000007 0.000077 df H 21.365821 24.996223 2.282225 -0.000435 -0.000443 -0.000541 df H 20.077546 25.193669 5.441247 -0.000194 0.000547 0.000195 df H 19.135283 22.693770 3.385479 -0.000485 -0.000049 0.000516 df H 29.420249 30.061245 6.654856 -0.000001 0.000168 -0.000065 df H 31.010035 30.636502 9.590614 0.000030 -0.000045 0.000157 df H 27.622078 30.406485 9.531639 -0.000092 0.000015 0.000227 df H 27.859079 30.344753 17.964672 0.000150 -0.000126 -0.000173 df H 31.255646 30.363676 17.873285 0.000009 -0.000452 -0.000030 df H 29.651088 29.706374 20.786897 0.000100 -0.000081 -0.000091 df H 21.825066 19.376398 24.458598 0.000059 -0.000041 -0.000017 df H 24.758623 20.999085 24.960305 0.000069 -0.000141 -0.000028 df H 24.423733 18.827226 22.357619 0.000022 -0.000249 -0.000017 df H 30.947505 21.496462 21.756025 -0.000062 0.000024 -0.000029 df H 32.160799 18.457412 22.671478 -0.000003 0.000061 -0.000057 df H 28.814676 19.017102 22.641831 0.000046 -0.000016 -0.000095 df H 25.128000 8.291766 21.812361 0.000095 0.000111 -0.000118 df H 26.634087 11.141869 22.834199 -0.000241 0.000010 0.000197 df H 28.479528 8.339005 22.395946 0.000125 0.000135 -0.000164 df H 26.188312 7.059340 6.005604 -0.000178 0.000237 0.000061 df H 29.130698 8.432798 4.984725 0.000020 0.000119 0.000048 df H 26.245096 10.198803 4.741205 0.000133 0.000134 -0.000058 df H 30.221529 21.212151 4.840686 -0.000199 0.000075 0.000005 df H 28.105039 18.604540 4.445660 -0.000029 0.000031 -0.000062 df H 31.424360 18.195842 3.832298 0.000012 0.000110 -0.000021 df H 24.138522 14.941575 5.851789 0.000022 -0.000069 0.000131 df H 22.685247 16.790859 3.411489 -0.000052 -0.000092 -0.000055 df H 23.755743 13.641792 2.727949 -0.000093 0.000059 0.000025 df H 16.610138 4.699642 8.147049 0.000041 -0.000118 0.000055 df H 18.604263 1.953501 8.267127 0.000097 0.000006 -0.000154 df H 18.490502 3.826324 5.448087 0.000046 -0.000037 -0.000042 df H 24.937155 5.371328 17.603793 -0.000115 -0.000199 0.000056 df H 23.706253 2.225135 17.300738 -0.000045 -0.000133 -0.000066 df H 23.526072 3.815660 20.286421 0.000029 -0.000036 0.000061 df H 23.459346 14.212418 21.994371 -0.000098 -0.000163 0.000126 df H 22.343102 12.095931 24.414520 0.000003 -0.000010 -0.000041 df H 21.419615 15.344714 24.466752 -0.000157 -0.000031 0.000038 df binding energy -20.8148488Ha -566.40110eV -13061.776kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.8550457Ha Electrostatic = 4.7929300Ha Exchange-correlation = 7.3395505Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982059Ha ===================== Total DFT-D energy = -18978.9972589Ha Total Energy Binding E Time Iter Ef -18978.997259Ha -20.8148488Ha 42.3m 15 Df binding energy extrapolated to T=0K -20.8148488 Ha -566.40110 eV Evaluating last optimization step: Predicted energy change = -0.000332 Ha Actual energy change = -0.000504 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.165424 10.417924 9.399412 2 S 7.151666 11.209590 11.451695 3 Au 8.814291 10.990536 4.570781 4 S 7.560710 11.143352 2.505298 5 Au 9.547586 12.794142 7.052407 6 Au 11.680786 14.070211 8.485283 7 Au 7.311827 13.438895 5.388270 8 Au 7.694543 8.165153 6.919087 9 Au 5.541629 9.368569 8.392975 10 Au 8.327905 5.803618 5.448602 11 Au 12.335599 11.778755 7.117658 12 Au 14.205674 10.536394 8.628148 13 Au 11.764037 14.007049 5.659238 14 Au 14.359958 10.435899 5.732519 15 Au 7.166473 11.075972 6.862998 16 S 3.952139 8.197591 9.775540 17 S 16.231208 9.696365 4.403522 18 Au 12.590919 8.778469 7.161654 19 Au 10.888951 11.038337 9.431141 20 S 11.781828 12.086584 11.432158 21 Au 11.565655 10.549803 4.706280 22 S 12.340375 11.588948 2.632072 23 Au 12.642433 6.333037 8.580497 24 S 11.542271 16.170755 4.635863 25 S 11.128751 16.106929 9.637357 26 Au 10.430194 6.851657 7.002756 27 S 14.543519 5.377142 9.714834 28 Au 12.795776 6.298246 5.758249 29 S 14.752183 5.254531 4.813116 30 S 16.204684 9.778129 9.728871 31 Au 8.308379 5.771391 8.295042 32 S 6.678945 4.392954 9.395914 33 S 6.833057 4.670383 3.942135 34 S 6.952042 15.409404 4.030350 35 Au 10.011852 8.338724 9.394050 36 S 10.066947 6.882558 11.340356 37 Au 9.782029 8.332131 4.661939 38 S 10.463388 7.221190 2.608361 39 Au 7.036131 13.460345 8.201144 40 Au 5.533811 9.376492 5.554356 41 S 3.772583 8.200645 4.385764 42 S 6.494431 15.670278 8.987752 43 Au 5.343577 6.311151 9.572383 44 Au 5.314132 6.452283 4.138885 45 Au 8.808375 15.847638 9.376143 46 Au 9.252802 15.751507 4.352765 47 Au 15.366036 7.588191 9.716028 48 Au 15.457125 7.488372 4.591536 49 Au 10.818076 5.207011 3.758927 50 S 11.172421 3.027959 4.576944 51 Au 10.893981 3.112639 6.897102 52 Au 10.576356 4.915231 10.159381 53 S 10.743201 2.772152 9.205326 54 Au 13.852793 12.897033 3.887313 55 S 15.736999 13.914137 4.868789 56 Au 15.517758 13.750090 7.194247 57 Au 13.691653 12.957915 10.364337 58 S 15.723666 13.805849 9.532532 59 Au 5.573479 11.722258 3.630250 60 S 3.460122 12.346310 4.458418 61 Au 3.626679 12.443138 6.788858 62 Au 5.340205 11.950439 10.133440 63 S 3.376289 12.740798 9.090978 64 Au 9.939804 9.909343 6.990267 65 C 3.500181 8.859963 2.693815 66 C 7.505250 4.881102 2.243122 67 C 4.211269 8.738089 11.513677 68 C 7.187339 4.026213 11.124477 69 C 2.071088 11.541860 9.566570 70 C 3.278152 14.110783 3.969604 71 C 7.356482 9.405195 1.952873 72 C 8.118156 12.710884 11.879390 73 C 5.690558 15.624182 10.637065 74 C 11.421837 15.849859 11.433481 75 C 12.182975 16.187690 2.912639 76 C 6.830023 14.891695 2.271722 77 C 10.961628 12.658513 2.081364 78 C 15.549554 15.720121 4.602709 79 C 15.654280 15.603300 9.909527 80 C 12.417354 10.709233 12.451627 81 C 16.198518 10.293087 11.492134 82 C 14.212214 4.989539 11.483689 83 C 14.440747 4.661129 3.102080 84 C 15.884373 10.136651 2.654360 85 C 12.131465 7.873062 2.207493 86 C 9.738616 2.051370 3.979045 87 C 12.413863 2.150388 9.645992 88 C 11.576749 7.270689 12.299153 89 H 2.995440 8.081492 2.108069 90 H 4.438303 9.150537 2.210397 91 H 2.850503 9.738479 2.793312 92 H 6.740858 4.531631 1.536853 93 H 8.409940 4.266411 2.158834 94 H 7.759422 5.925991 2.037302 95 H 5.272782 8.740264 11.782379 96 H 3.657977 8.048353 12.163456 97 H 3.810919 9.754886 11.612799 98 H 7.977225 3.266181 11.076330 99 H 6.309110 3.624450 11.645279 100 H 7.558390 4.918057 11.639051 101 H 1.959983 11.583107 10.657878 102 H 2.327689 10.524076 9.250428 103 H 1.135617 11.861851 9.089609 104 H 2.339964 14.481187 4.402036 105 H 3.221524 14.150814 2.874312 106 H 4.121944 14.710551 4.330265 107 H 6.981913 8.771140 2.765616 108 H 8.339403 9.040606 1.628870 109 H 6.658996 9.405136 1.106087 110 H 8.320826 13.327958 10.995440 111 H 9.071114 12.376667 12.308389 112 H 7.550208 13.281352 12.626309 113 H 6.165885 14.898263 11.304237 114 H 4.641941 15.342448 10.477163 115 H 5.749379 16.631956 11.067612 116 H 10.991345 16.705017 11.970110 117 H 12.507827 15.816117 11.589814 118 H 10.975020 14.914063 11.785614 119 H 11.829926 17.111939 2.436553 120 H 11.843537 15.319739 2.340615 121 H 13.277554 16.189729 2.957710 122 H 5.854613 14.410600 2.125645 123 H 7.621529 14.185463 2.000056 124 H 6.899058 15.795398 1.652779 125 H 11.306306 13.227432 1.207701 126 H 10.624580 13.331915 2.879384 127 H 10.125956 12.009026 1.791518 128 H 15.568525 15.907726 3.521598 129 H 16.409804 16.212139 5.075134 130 H 14.616974 16.090419 5.043926 131 H 14.742390 16.057752 9.506495 132 H 16.539776 16.067765 9.458135 133 H 15.690680 15.719936 10.999952 134 H 11.549327 10.253548 12.942933 135 H 13.101699 11.112237 13.208425 136 H 12.924483 9.962939 11.831143 137 H 16.376714 11.375438 11.512793 138 H 17.018762 9.767242 11.997229 139 H 15.248070 10.063417 11.981541 140 H 13.297165 4.387813 11.542604 141 H 14.094152 5.896023 12.083338 142 H 15.070717 4.412812 11.851424 143 H 13.858258 3.735642 3.178029 144 H 15.415301 4.462444 2.637803 145 H 13.888307 5.396974 2.508938 146 H 15.992545 11.224987 2.561581 147 H 14.872546 9.845099 2.352542 148 H 16.629055 9.628825 2.027965 149 H 12.773556 7.906741 3.096634 150 H 12.004516 8.885340 1.805282 151 H 12.570998 7.218926 1.443568 152 H 8.789707 2.486944 4.311232 153 H 9.844952 1.033748 4.374775 154 H 9.784752 2.024803 2.883004 155 H 13.196174 2.842384 9.315526 156 H 12.544809 1.177491 9.155156 157 H 12.449461 2.019160 10.735112 158 H 12.414151 7.520888 11.638920 159 H 11.823460 6.400891 12.919607 160 H 11.334772 8.120073 12.947248 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000304 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.399352 Norm of Displacement of Cartesian Coordinates: 0.425023 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 92 -18978.9972589 -0.0005038 0.001324 0.068778 Step 92 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.503771E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.132366E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.687776E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.598096Ha -20.4156858Ha 1.48E-02 42.4m 1 Ef -18978.592166Ha -20.4097555Ha 1.16E-02 42.4m 2 Ef -18978.600168Ha -20.4177582Ha 2.53E-03 42.4m 3 Ef -18978.599469Ha -20.4170585Ha 1.24E-03 42.4m 4 Ef -18978.599355Ha -20.4169452Ha 8.34E-04 42.4m 5 Ef -18978.599312Ha -20.4169020Ha 5.28E-04 42.5m 6 Ef -18978.599313Ha -20.4169025Ha 9.11E-05 42.5m 7 Ef -18978.599330Ha -20.4169197Ha 4.33E-05 42.5m 8 Ef -18978.599337Ha -20.4169265Ha 2.20E-05 42.5m 9 Ef -18978.599338Ha -20.4169284Ha 1.24E-05 42.5m 10 Ef -18978.599339Ha -20.4169292Ha 6.36E-06 42.6m 11 Ef -18978.599339Ha -20.4169292Ha 2.71E-06 42.6m 12 Ef -18978.599339Ha -20.4169291Ha 1.49E-06 42.6m 13 Ef -18978.599339Ha -20.4169291Ha 8.66E-07 42.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17259Ha -4.696eV Energy of Lowest Unoccupied Molecular Orbital: -0.12055Ha -3.280eV 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 15.442513 19.678072 17.759339 -0.001304 0.001269 -0.000520 df S 13.519587 21.195259 21.630024 0.001284 -0.000379 0.001235 df Au 16.674146 20.783918 8.650832 -0.000145 -0.000304 -0.001182 df S 14.299962 21.088274 4.746213 0.000568 0.000136 0.000999 df Au 18.053005 24.178717 13.331734 -0.003099 0.001020 0.002167 df Au 22.082574 26.588993 16.044949 0.003446 0.000763 0.001006 df Au 13.828122 25.418071 10.200369 0.000122 0.000531 0.001991 df Au 14.547422 15.429181 13.069963 0.000778 -0.000941 -0.000180 df Au 10.476305 17.717987 15.847739 -0.002711 -0.002115 -0.000104 df Au 15.734419 10.960629 10.308135 -0.003247 -0.003002 -0.000129 df Au 23.324047 22.267153 13.446865 -0.001095 -0.001409 0.000820 df Au 26.847890 19.892272 16.303750 -0.002509 0.000847 -0.000274 df Au 22.242519 26.480616 10.700271 0.001281 -0.001132 -0.001407 df Au 27.145093 19.709045 10.829316 0.000341 -0.000798 -0.000237 df Au 13.538579 20.940720 12.970041 0.001195 0.000148 -0.001190 df S 7.476203 15.489297 18.449277 -0.000417 -0.000344 0.000353 df S 30.679374 18.305674 8.317405 0.000386 -0.000397 -0.000530 df Au 23.788734 16.584415 13.531144 0.002622 0.001986 0.002508 df Au 20.593013 20.840532 17.818304 0.000832 -0.000091 -0.000931 df S 22.302368 22.814271 21.596124 -0.000438 -0.001302 0.001139 df Au 21.875750 19.897566 8.908595 0.000340 0.001532 0.000696 df S 23.358043 21.883658 5.003404 -0.000757 -0.000072 -0.000997 df Au 23.885931 11.967969 16.217710 0.002365 0.000153 -0.000785 df S 21.831723 30.565469 8.747285 -0.000311 -0.000726 0.001344 df S 21.032914 30.423273 18.242416 -0.001516 -0.000044 -0.001062 df Au 19.705891 12.938440 13.234217 -0.002417 -0.000244 0.002445 df S 27.483762 10.177111 18.364313 -0.001257 0.000363 0.001068 df Au 24.175645 11.893505 10.882699 -0.001352 0.000252 0.000238 df S 27.870142 9.916285 9.094205 0.000327 0.000107 -0.000603 df S 30.633930 18.485567 18.393534 -0.000234 -0.000345 0.000998 df Au 15.698626 10.902129 15.682518 0.002837 0.001984 -0.000701 df S 12.615176 8.291497 17.746251 0.000740 0.000459 0.000797 df S 12.909246 8.811553 7.466674 0.000257 0.000571 0.000908 df S 13.144617 29.146516 7.641861 0.000223 -0.000051 -0.000985 df Au 18.914061 15.746585 17.753687 -0.002516 -0.000335 -0.000521 df S 19.008906 12.992286 21.428236 0.001312 -0.000315 -0.000059 df Au 18.461871 15.743206 8.810714 0.000286 0.000139 0.001017 df S 19.746740 13.634888 4.928035 -0.000075 -0.000096 0.000538 df Au 13.314730 25.449022 15.499264 0.000326 -0.000896 0.000255 df Au 10.473839 17.713143 10.487086 0.004146 0.002620 0.002711 df S 7.133351 15.492742 8.289569 -0.000135 0.000352 -0.001270 df S 12.275986 29.619157 16.990990 -0.000275 -0.000096 -0.000015 df Au 10.103607 11.926061 18.069912 0.000058 -0.000125 -0.000605 df Au 10.035956 12.175737 7.844296 -0.000357 -0.000770 -0.000295 df Au 16.648404 29.942087 17.735781 -0.000341 0.000531 0.000399 df Au 17.493923 29.811233 8.236833 0.000308 -0.000056 -0.000437 df Au 29.040096 14.350985 18.366270 0.000876 -0.000113 -0.002125 df Au 29.207763 14.135730 8.673186 -0.000530 0.000221 0.000757 df Au 20.435893 9.830425 7.106084 0.000258 0.000482 -0.000771 df S 21.107314 5.714146 8.658000 -0.000281 -0.000335 0.000301 df Au 20.580220 5.876875 13.039686 -0.000336 0.000028 0.000210 df Au 19.980601 9.277470 19.194889 0.000398 -0.000171 0.000811 df S 20.299119 5.222425 17.399699 -0.000051 0.000427 -0.000516 df Au 26.198070 24.381228 7.359373 0.000340 0.001121 0.000180 df S 29.744390 26.341399 9.199430 -0.000212 -0.000941 0.000396 df Au 29.335187 26.011358 13.591860 0.000096 0.000041 -0.000296 df Au 25.897478 24.484591 19.578156 -0.000532 0.002120 0.000187 df S 29.715988 26.129160 18.007539 0.001232 -0.000842 -0.000649 df Au 10.545219 22.170144 6.877035 -0.000313 0.001376 0.000115 df S 6.539911 23.347596 8.415489 0.000057 -0.001722 0.000337 df Au 6.832415 23.534238 12.824359 -0.000271 0.000422 0.000125 df Au 10.094670 22.586538 19.142728 0.000094 0.000459 0.000101 df S 6.376904 24.078030 17.181740 -0.000258 -0.000283 -0.000666 df Au 18.785869 18.724886 13.213045 -0.000053 -0.002286 -0.008022 df C 6.637860 16.721091 5.081712 -0.000141 -0.000412 -0.000659 df C 14.168247 9.220291 4.252016 0.000567 -0.000093 -0.000097 df C 7.947806 16.502679 21.740066 -0.000624 0.000389 0.000203 df C 13.564976 7.610828 21.014242 0.000140 -0.000299 -0.000280 df C 3.910900 21.804413 18.075626 -0.000582 0.000797 -0.000044 df C 6.202369 26.685676 7.499259 -0.000112 0.000548 -0.000319 df C 13.920309 17.802260 3.688559 0.000060 -0.000809 -0.000401 df C 15.356201 24.027872 22.419981 -0.000743 0.000048 -0.000763 df C 10.749310 29.524009 20.104111 -0.000268 0.000563 -0.000293 df C 21.586544 29.916514 21.634320 0.000659 0.000189 0.000310 df C 23.002461 30.563504 5.476123 -0.001074 -0.000328 0.000027 df C 12.910424 28.176147 4.318383 -0.000648 0.000376 0.000800 df C 20.746258 23.886600 3.940393 0.000861 -0.000114 0.000449 df C 29.339132 29.751859 8.704462 0.000509 -0.000181 -0.000247 df C 29.542282 29.525487 18.711135 -0.000290 -0.000216 0.000016 df C 23.515058 20.211711 23.517862 -0.000153 0.000626 -0.000550 df C 30.625227 19.460251 21.724247 -0.000212 0.000190 0.000285 df C 26.840430 9.441387 21.701342 0.000498 -0.000452 0.000005 df C 27.283760 8.801006 5.860546 -0.000090 -0.000722 0.000310 df C 30.024224 19.144361 5.012876 -0.000219 -0.000049 0.000061 df C 22.897791 14.867009 4.159199 0.000074 0.000811 -0.000080 df C 18.393044 3.875036 7.532854 0.000441 0.000774 0.000306 df C 23.458444 4.054347 18.234868 -0.000190 0.000020 0.000289 df C 21.859598 13.739848 23.237269 0.000517 0.000100 -0.000769 df H 5.688838 15.244330 3.979007 0.000007 -0.000018 0.000255 df H 8.416622 17.263122 4.176305 -0.000004 0.000147 0.000022 df H 5.412355 18.385578 5.250377 -0.000003 0.000068 0.000093 df H 12.720828 8.560406 2.920611 -0.000082 -0.000046 -0.000085 df H 15.880907 8.064469 4.084249 -0.000016 0.000158 0.000140 df H 14.643331 11.197047 3.866582 -0.000217 -0.000028 -0.000077 df H 9.950258 16.495438 22.262101 -0.000031 -0.000025 0.000082 df H 6.889280 15.199159 22.956607 0.000123 -0.000041 -0.000047 df H 7.199409 18.426736 21.927740 0.000222 -0.000081 -0.000119 df H 15.060943 6.176873 20.938314 0.000012 0.000075 -0.000108 df H 11.904088 6.853442 21.998178 -0.000022 0.000126 -0.000007 df H 14.259726 9.299675 21.986216 -0.000073 -0.000015 0.000106 df H 3.702764 21.876156 20.137998 0.000292 -0.000465 0.000089 df H 4.402488 19.884078 17.473956 0.000026 -0.000149 -0.000135 df H 2.144408 22.405326 17.170741 0.000011 -0.000106 -0.000066 df H 4.427706 27.381970 8.315944 -0.000022 0.000152 0.000020 df H 6.100276 26.768773 5.429862 -0.000041 0.000068 0.000039 df H 7.794260 27.816247 8.191824 0.000094 0.000000 0.000119 df H 13.212813 16.599844 5.220264 -0.000222 0.000352 -0.000054 df H 15.780474 17.120866 3.076601 -0.000008 0.000136 -0.000047 df H 12.605112 17.803999 2.085863 0.000263 0.000204 0.000007 df H 15.744413 25.185418 20.744338 0.000055 -0.000027 0.000060 df H 17.155154 23.392882 23.233641 0.000076 0.000003 0.000231 df H 14.293697 25.118939 23.829852 0.000065 -0.000024 0.000195 df H 11.639812 28.142483 21.359967 -0.000037 -0.000057 0.000144 df H 8.766698 29.000320 19.796204 0.000035 -0.000259 -0.000007 df H 10.870858 31.423491 20.927365 0.000177 -0.000076 -0.000184 df H 20.766588 31.522834 22.658817 -0.000252 -0.000083 -0.000033 df H 23.638507 29.852277 21.929088 -0.000059 -0.000037 -0.000099 df H 20.743535 28.142648 22.286196 -0.000123 0.000031 -0.000048 df H 22.357968 32.318921 4.577817 0.000259 0.000233 0.000073 df H 22.327637 28.925547 4.412977 0.000282 -0.000134 0.000095 df H 25.072453 30.536736 5.536861 0.000119 0.000200 -0.000115 df H 11.075372 27.250303 4.044442 0.000065 -0.000106 -0.000069 df H 14.416406 26.856065 3.795098 0.000061 0.000041 -0.000129 df H 13.024181 29.886581 3.150785 -0.000013 -0.000020 -0.000020 df H 21.413546 24.985295 2.311521 -0.000368 -0.000554 -0.000595 df H 20.075638 25.132216 5.453833 0.000012 0.000051 -0.000057 df H 19.191591 22.648022 3.352413 -0.000379 0.000051 0.000338 df H 29.354108 30.108496 6.661758 -0.000336 0.000130 -0.000065 df H 30.954562 30.705280 9.590264 -0.000010 0.000018 0.000184 df H 27.570123 30.422291 9.547431 -0.000052 -0.000094 0.000203 df H 27.805433 30.364703 17.958631 0.000205 -0.000050 -0.000124 df H 31.201859 30.423352 17.850535 0.000169 -0.000269 0.000047 df H 29.623147 29.751900 20.770956 0.000336 0.000021 -0.000045 df H 21.881185 19.354707 24.461041 0.000012 -0.000046 0.000021 df H 24.820438 20.976053 24.935578 0.000162 -0.000121 -0.000070 df H 24.464276 18.798494 22.341712 0.000054 -0.000229 0.000076 df H 30.955205 21.506660 21.763530 0.000021 0.000022 -0.000045 df H 32.181868 18.471471 22.673627 -0.000037 -0.000010 -0.000064 df H 28.835556 19.015375 22.655653 0.000171 -0.000148 -0.000044 df H 25.090784 8.335464 21.808641 0.000006 0.000270 0.000015 df H 26.641756 11.155930 22.836898 -0.000404 0.000050 0.000117 df H 28.442359 8.324123 22.400412 0.000058 0.000146 -0.000002 df H 26.172935 7.057860 5.995805 -0.000121 0.000197 -0.000003 df H 29.125986 8.415815 4.987722 0.000046 0.000158 -0.000043 df H 26.254970 10.199556 4.735145 0.000213 0.000201 -0.000164 df H 30.224144 21.201882 4.842655 -0.000088 0.000060 -0.000017 df H 28.115171 18.587794 4.438639 0.000015 -0.000016 -0.000034 df H 31.438075 18.193100 3.830120 0.000123 0.000187 0.000015 df H 24.118114 14.925873 5.834540 0.000110 -0.000299 0.000084 df H 22.658045 16.779454 3.398456 -0.000093 -0.000143 -0.000128 df H 23.721909 13.627442 2.714402 -0.000008 -0.000067 0.000076 df H 16.601474 4.704683 8.156710 0.000016 -0.000135 0.000060 df H 18.586695 1.952859 8.286396 0.000073 -0.000145 -0.000154 df H 18.481002 3.814934 5.461763 0.000047 -0.000176 -0.000059 df H 24.934913 5.367271 17.615213 0.000005 -0.000121 -0.000021 df H 23.713067 2.219273 17.303240 -0.000023 -0.000029 -0.000071 df H 23.520304 3.802344 20.292474 -0.000085 -0.000031 0.000017 df H 23.437796 14.233767 21.992043 0.000014 -0.000065 0.000054 df H 22.340283 12.097426 24.406536 -0.000067 -0.000011 0.000255 df H 21.388197 15.333165 24.473014 -0.000177 -0.000139 0.000278 df binding energy -20.8153122Ha -566.41370eV -13062.066kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.9047284Ha Electrostatic = 4.8432797Ha Exchange-correlation = 7.3385972Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3983830Ha ===================== Total DFT-D energy = -18978.9977222Ha Total Energy Binding E Time Iter Ef -18978.997722Ha -20.8153122Ha 42.7m 15 Df binding energy extrapolated to T=0K -20.8153122 Ha -566.41370 eV Evaluating last optimization step: Predicted energy change = -0.000304 Ha Actual energy change = -0.000463 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.171826 10.413187 9.397837 2 S 7.154257 11.216048 11.446116 3 Au 8.823578 10.998376 4.577823 4 S 7.567214 11.159434 2.511588 5 Au 9.553239 12.794826 7.054850 6 Au 11.685595 14.070289 8.490622 7 Au 7.317527 13.450664 5.397803 8 Au 7.698164 8.164771 6.916326 9 Au 5.543822 9.375955 8.386263 10 Au 8.326296 5.800115 5.454830 11 Au 12.342554 11.783270 7.115774 12 Au 14.207291 10.526537 8.627573 13 Au 11.770234 14.012938 5.662340 14 Au 14.364565 10.429578 5.730627 15 Au 7.164307 11.081352 6.863450 16 S 3.956236 8.196583 9.762937 17 S 16.234825 9.686946 4.401381 18 Au 12.588456 8.776095 7.160373 19 Au 10.897353 11.028335 9.429040 20 S 11.801905 12.072792 11.428177 21 Au 11.576148 10.529339 4.714225 22 S 12.360544 11.580333 2.647687 23 Au 12.639890 6.333177 8.582043 24 S 11.552850 16.174549 4.628864 25 S 11.130139 16.099303 9.653471 26 Au 10.427909 6.846728 7.003246 27 S 14.543780 5.385495 9.717976 28 Au 12.793200 6.293772 5.758877 29 S 14.748244 5.247472 4.812446 30 S 16.210778 9.782141 9.733439 31 Au 8.307355 5.769158 8.298831 32 S 6.675664 4.387671 9.390911 33 S 6.831279 4.662873 3.951194 34 S 6.955832 15.423672 4.043899 35 Au 10.008890 8.332734 9.394846 36 S 10.059080 6.875222 11.339334 37 Au 9.769601 8.330946 4.662429 38 S 10.449525 7.215272 2.607804 39 Au 7.045852 13.467043 8.201857 40 Au 5.542517 9.373392 5.549527 41 S 3.774807 8.198406 4.386651 42 S 6.496172 15.673783 8.991245 43 Au 5.346598 6.311000 9.562186 44 Au 5.310799 6.443123 4.151023 45 Au 8.809956 15.844670 9.385371 46 Au 9.257385 15.775425 4.358744 47 Au 15.367357 7.594214 9.719012 48 Au 15.456083 7.480306 4.589652 49 Au 10.814209 5.202037 3.760378 50 S 11.169509 3.023796 4.581616 51 Au 10.890584 3.109908 6.900304 52 Au 10.573279 4.909426 10.157498 53 S 10.741831 2.763588 9.207524 54 Au 13.863421 12.901990 3.894413 55 S 15.740053 13.939268 4.868129 56 Au 15.523512 13.764618 7.192502 57 Au 13.704355 12.956687 10.360314 58 S 15.725024 13.826956 9.529179 59 Au 5.580289 11.731935 3.639170 60 S 3.460772 12.355016 4.453285 61 Au 3.615558 12.453783 6.786358 62 Au 5.341870 11.952281 10.129895 63 S 3.374512 12.741545 9.092185 64 Au 9.941054 9.908783 6.992043 65 C 3.512604 8.848421 2.689126 66 C 7.497513 4.879168 2.250070 67 C 4.205798 8.732841 11.504348 68 C 7.178276 4.027477 11.120258 69 C 2.069559 11.538398 9.565209 70 C 3.282153 14.121451 3.968437 71 C 7.366310 9.420550 1.951902 72 C 8.126152 12.715002 11.864143 73 C 5.688290 15.623433 10.638638 74 C 11.423107 15.831137 11.448389 75 C 12.172378 16.173510 2.897839 76 C 6.831902 14.910175 2.285190 77 C 10.978447 12.640244 2.085166 78 C 15.525600 15.744006 4.606203 79 C 15.633102 15.624215 9.901506 80 C 12.443633 10.695577 12.445117 81 C 16.206172 10.297921 11.495977 82 C 14.203344 4.996167 11.483856 83 C 14.437944 4.657292 3.101267 84 C 15.888135 10.130760 2.652700 85 C 12.116989 7.867282 2.200953 86 C 9.733179 2.050581 3.986215 87 C 12.413674 2.145468 9.649476 88 C 11.567601 7.270815 12.296633 89 H 3.010403 8.066952 2.105600 90 H 4.453884 9.135251 2.210005 91 H 2.864095 9.729229 2.778380 92 H 6.731572 4.529972 1.545521 93 H 8.403814 4.267533 2.161292 94 H 7.748917 5.925222 2.046107 95 H 5.265450 8.729010 11.780597 96 H 3.645650 8.043048 12.148113 97 H 3.809763 9.751009 11.603660 98 H 7.969908 3.268660 11.080079 99 H 6.299372 3.626686 11.640934 100 H 7.545922 4.921176 11.634604 101 H 1.959418 11.576363 10.656570 102 H 2.329696 10.522201 9.246819 103 H 1.134772 11.856388 9.086365 104 H 2.343041 14.489915 4.400608 105 H 3.228127 14.165425 2.873359 106 H 4.124545 14.719724 4.334927 107 H 6.991919 8.784259 2.762445 108 H 8.350667 9.059972 1.628067 109 H 6.670338 9.421470 1.103791 110 H 8.331585 13.327549 10.977431 111 H 9.078117 12.378980 12.294713 112 H 7.563898 13.292370 12.610215 113 H 6.159523 14.892361 11.303208 114 H 4.639137 15.346309 10.475700 115 H 5.752610 16.628596 11.074284 116 H 10.989205 16.681165 11.990529 117 H 12.508959 15.797145 11.604373 118 H 10.977006 14.892448 11.793347 119 H 11.831327 17.102436 2.422476 120 H 11.815277 15.306741 2.335247 121 H 13.267771 16.159345 2.929981 122 H 5.860835 14.420239 2.140227 123 H 7.628834 14.211618 2.008279 124 H 6.892100 15.815298 1.667324 125 H 11.331561 13.221649 1.223204 126 H 10.623570 13.299396 2.886044 127 H 10.155753 11.984817 1.774020 128 H 15.533525 15.932730 3.525251 129 H 16.380449 16.248534 5.074949 130 H 14.589481 16.098783 5.052283 131 H 14.714001 16.068309 9.503298 132 H 16.511313 16.099344 9.446096 133 H 15.675894 15.744028 10.991517 134 H 11.579025 10.242070 12.944225 135 H 13.134410 11.100049 13.195340 136 H 12.945937 9.947734 11.822725 137 H 16.380789 11.380834 11.516764 138 H 17.029911 9.774681 11.998367 139 H 15.259119 10.062503 11.988855 140 H 13.277471 4.410937 11.540636 141 H 14.098210 5.903464 12.084766 142 H 15.051048 4.404936 11.853787 143 H 13.850121 3.734858 3.172843 144 H 15.412808 4.453458 2.639389 145 H 13.893532 5.397373 2.505731 146 H 15.993928 11.219553 2.562623 147 H 14.877908 9.836237 2.348826 148 H 16.636313 9.627374 2.026812 149 H 12.762756 7.898432 3.087505 150 H 11.990121 8.879305 1.798386 151 H 12.553094 7.211332 1.436400 152 H 8.785122 2.489611 4.316345 153 H 9.835655 1.033409 4.384972 154 H 9.779725 2.018776 2.890240 155 H 13.194988 2.840238 9.321569 156 H 12.548414 1.174389 9.156480 157 H 12.446409 2.012114 10.738315 158 H 12.402747 7.532185 11.637688 159 H 11.821968 6.401682 12.915383 160 H 11.318146 8.113961 12.950561 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000289 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.365607 Norm of Displacement of Cartesian Coordinates: 0.394125 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 93 -18978.9977222 -0.0004634 0.001057 0.072488 Step 93 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.463380E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.105703E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.724883E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.598353Ha -20.4159431Ha 1.48E-02 42.8m 1 Ef -18978.592465Ha -20.4100549Ha 1.16E-02 42.8m 2 Ef -18978.600483Ha -20.4180732Ha 2.54E-03 42.8m 3 Ef -18978.599778Ha -20.4173682Ha 1.24E-03 42.9m 4 Ef -18978.599663Ha -20.4172531Ha 8.35E-04 42.9m 5 Ef -18978.599620Ha -20.4172099Ha 5.34E-04 42.9m 6 Ef -18978.599619Ha -20.4172093Ha 9.11E-05 42.9m 7 Ef -18978.599636Ha -20.4172262Ha 4.39E-05 42.9m 8 Ef -18978.599643Ha -20.4172334Ha 2.23E-05 42.9m 9 Ef -18978.599645Ha -20.4172353Ha 1.26E-05 43.0m 10 Ef -18978.599646Ha -20.4172362Ha 6.46E-06 43.0m 11 Ef -18978.599646Ha -20.4172361Ha 2.80E-06 43.0m 12 Ef -18978.599646Ha -20.4172359Ha 1.55E-06 43.0m 13 Ef -18978.599646Ha -20.4172359Ha 8.96E-07 43.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17267Ha -4.699eV Energy of Lowest Unoccupied Molecular Orbital: -0.12063Ha -3.282eV 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 15.451938 19.669150 17.755101 -0.000779 0.000906 -0.000448 df S 13.518655 21.200487 21.618131 0.000860 0.000079 0.001139 df Au 16.688070 20.794977 8.660504 -0.000111 -0.000379 -0.000982 df S 14.304819 21.098652 4.753671 0.000094 0.000819 0.000917 df Au 18.062067 24.180048 13.332598 -0.003246 0.000937 0.002299 df Au 22.090206 26.589079 16.052268 0.003444 0.001023 0.001393 df Au 13.838959 25.439968 10.205275 -0.000019 0.000823 0.002044 df Au 14.550967 15.428741 13.064375 0.000909 -0.000980 -0.000464 df Au 10.478573 17.730593 15.837914 -0.002768 -0.001997 -0.000295 df Au 15.725212 10.956991 10.314386 -0.003110 -0.002683 0.000169 df Au 23.335536 22.273864 13.440739 -0.001160 -0.001210 0.000576 df Au 26.852494 19.874292 16.299365 -0.002352 0.000427 -0.000189 df Au 22.253337 26.491411 10.702255 0.001450 -0.001508 -0.001385 df Au 27.154751 19.698995 10.825410 0.000295 -0.000919 -0.000505 df Au 13.533190 20.951754 12.970091 0.000789 0.000010 -0.000821 df S 7.485239 15.489219 18.432299 -0.000241 -0.000487 0.000013 df S 30.688714 18.290737 8.315792 0.000446 -0.000410 -0.000511 df Au 23.782437 16.580101 13.526539 0.002425 0.001967 0.002584 df Au 20.602005 20.824718 17.814479 0.000313 -0.000158 -0.001022 df S 22.329169 22.794049 21.587227 0.000107 -0.000973 0.000729 df Au 21.892124 19.861019 8.920184 0.000498 0.001288 0.000747 df S 23.394076 21.865603 5.030197 -0.000090 0.000355 -0.000516 df Au 23.878361 11.967784 16.219511 0.002196 0.000194 -0.000619 df S 21.849812 30.575704 8.730403 0.000126 -0.000490 0.001260 df S 21.034870 30.409361 18.268135 -0.001606 -0.000150 -0.001151 df Au 19.699031 12.930154 13.234089 -0.002635 -0.000480 0.002584 df S 27.482855 10.193274 18.370311 -0.000941 0.000638 0.001490 df Au 24.168164 11.886977 10.880777 -0.001374 0.000227 0.000177 df S 27.859876 9.906412 9.088365 0.000319 -0.000116 -0.000758 df S 30.647530 18.494481 18.395402 -0.000212 -0.000330 0.001384 df Au 15.694328 10.898136 15.688757 0.002945 0.001877 -0.000396 df S 12.605782 8.282411 17.738751 0.000662 0.000326 0.000913 df S 12.901269 8.801082 7.473353 0.000330 0.000504 0.000867 df S 13.154085 29.170041 7.651397 0.000004 -0.000258 -0.001030 df Au 18.905844 15.738036 17.753247 -0.002601 -0.000021 -0.000399 df S 18.990312 12.979977 21.422119 0.001174 -0.000203 0.000018 df Au 18.439206 15.740381 8.808610 0.000107 0.000320 0.000972 df S 19.718352 13.621471 4.924079 -0.000541 0.000008 0.000065 df Au 13.328741 25.461318 15.497749 0.000569 -0.000684 0.000110 df Au 10.483714 17.709652 10.480402 0.004196 0.002363 0.002576 df S 7.133178 15.489242 8.299642 -0.000138 0.000154 -0.001150 df S 12.280720 29.624453 16.998406 -0.000021 -0.000170 -0.000211 df Au 10.105955 11.925324 18.056151 0.000135 0.000103 -0.000219 df Au 10.027528 12.164225 7.860894 -0.000472 -0.000762 -0.000299 df Au 16.652373 29.938524 17.747788 -0.000308 0.000511 0.000368 df Au 17.501208 29.859814 8.245173 0.000164 0.000517 -0.000561 df Au 29.046308 14.361792 18.370444 0.000862 -0.000367 -0.002278 df Au 29.207553 14.123276 8.669405 -0.000524 0.000139 0.000662 df Au 20.424772 9.820486 7.112106 0.000505 0.000226 -0.000485 df S 21.098536 5.702737 8.660287 -0.000291 -0.000479 0.000491 df Au 20.573941 5.864447 13.040230 -0.000363 0.000161 -0.000012 df Au 19.974179 9.267956 19.185857 0.000478 -0.000018 0.000570 df S 20.296899 5.205847 17.400408 -0.000136 0.000025 -0.000548 df Au 26.217667 24.386094 7.369079 0.000156 0.000700 -0.000187 df S 29.744878 26.389719 9.200447 -0.000238 -0.000776 0.000543 df Au 29.336219 26.038031 13.591526 0.000152 -0.000498 0.000025 df Au 25.911867 24.483036 19.573973 -0.000535 0.002247 0.000185 df S 29.708867 26.163441 18.004913 0.000853 -0.000761 -0.000638 df Au 10.558421 22.182177 6.892672 0.000072 0.001262 0.000364 df S 6.545898 23.372757 8.404040 -0.000082 -0.001510 -0.000392 df Au 6.819934 23.551293 12.818189 -0.000403 0.000572 0.000032 df Au 10.095384 22.583669 19.133608 0.000241 0.000123 0.000320 df S 6.372849 24.072945 17.182618 0.000217 0.000051 -0.000243 df Au 18.787016 18.724175 13.214748 0.000173 -0.002182 -0.008036 df C 6.654917 16.712138 5.087109 -0.000026 -0.000459 -0.000513 df C 14.148433 9.220296 4.255218 0.000267 -0.000177 -0.000222 df C 7.957662 16.487862 21.728267 -0.000600 0.000460 0.000189 df C 13.547573 7.623106 21.010077 -0.000066 0.000020 -0.001134 df C 3.911551 21.786760 18.070831 -0.001163 0.000356 0.000237 df C 6.223081 26.713563 7.496101 0.000016 0.000538 -0.000503 df C 13.928238 17.804756 3.707136 0.000121 -0.001229 -0.000287 df C 15.368888 24.024681 22.399563 -0.000904 -0.000196 -0.000873 df C 10.754496 29.506447 20.112094 -0.000534 0.000385 -0.000253 df C 21.578823 29.883299 21.658868 0.000742 0.000184 0.000406 df C 22.987539 30.544365 5.447446 -0.001705 -0.000213 -0.000287 df C 12.939708 28.194301 4.328534 -0.000660 0.000460 0.000983 df C 20.774786 23.856058 3.953713 -0.000268 -0.000044 0.000626 df C 29.300042 29.796225 8.699803 0.000552 0.000389 -0.000228 df C 29.504150 29.557647 18.708915 -0.000672 -0.000426 -0.000206 df C 23.546497 20.197950 23.518746 -0.000094 0.000091 -0.000328 df C 30.642845 19.479186 21.721901 -0.000271 0.000370 0.000038 df C 26.822136 9.460013 21.702609 0.000534 -0.000490 -0.000483 df C 27.270618 8.805774 5.852268 -0.000189 -0.000365 0.000713 df C 30.039903 19.134053 5.010472 -0.000438 0.000045 -0.000096 df C 22.869940 14.853917 4.152543 0.000122 0.000913 0.000011 df C 18.379457 3.871723 7.533379 0.000421 0.000911 0.000252 df C 23.460473 4.050190 18.238805 -0.000185 -0.000198 0.000323 df C 21.833952 13.744213 23.233928 0.000402 0.000152 -0.001090 df H 5.711300 15.234836 3.980584 0.000079 -0.000027 0.000237 df H 8.439444 17.250215 4.191654 -0.000073 0.000155 0.000111 df H 5.431136 18.379529 5.242450 -0.000024 0.000154 -0.000032 df H 12.696258 8.565541 2.927187 -0.000024 -0.000022 -0.000009 df H 15.860829 8.065286 4.076375 0.000039 0.000198 0.000098 df H 14.624489 11.198190 3.875263 -0.000100 0.000044 -0.000072 df H 9.959472 16.466714 22.252642 -0.000009 -0.000143 0.000122 df H 6.891216 15.183628 22.937304 0.000115 -0.000080 -0.000047 df H 7.218893 18.414576 21.924877 0.000257 -0.000115 -0.000048 df H 15.047398 6.191795 20.953552 0.000024 0.000018 0.000064 df H 11.887011 6.869219 21.997874 0.000003 0.000103 0.000101 df H 14.236506 9.319154 21.974562 -0.000031 0.000026 0.000202 df H 3.698660 21.859640 20.132263 0.000387 -0.000438 0.000005 df H 4.414099 19.869133 17.470620 -0.000003 -0.000040 -0.000119 df H 2.147224 22.379712 17.157720 0.000199 -0.000191 -0.000140 df H 4.448339 27.409400 8.312877 0.000014 0.000015 0.000155 df H 6.125186 26.803360 5.427103 -0.000050 0.000033 0.000128 df H 7.814857 27.838776 8.197412 0.000021 0.000033 0.000203 df H 13.229734 16.605452 5.245070 -0.000180 0.000295 -0.000144 df H 15.788563 17.126662 3.092329 -0.000004 0.000112 -0.000012 df H 12.608017 17.794821 2.108007 0.000172 0.000020 -0.000133 df H 15.764686 25.176568 20.721255 0.000091 0.000035 -0.000007 df H 17.164326 23.382172 23.215574 0.000064 0.000012 0.000296 df H 14.315581 25.126949 23.807644 0.000139 -0.000026 0.000230 df H 11.642646 28.110113 21.352944 -0.000009 -0.000020 0.000105 df H 8.770367 28.992085 19.801097 0.000128 -0.000206 0.000006 df H 10.884162 31.396699 20.955558 0.000234 -0.000112 -0.000095 df H 20.753938 31.482504 22.690724 -0.000333 -0.000104 -0.000014 df H 23.629874 29.816974 21.958384 -0.000087 -0.000115 -0.000138 df H 20.734637 28.105614 22.298055 -0.000112 0.000111 -0.000060 df H 22.362874 32.306509 4.549282 0.000515 0.000252 0.000207 df H 22.281004 28.910237 4.399905 0.000394 -0.000275 0.000159 df H 25.057896 30.487715 5.488787 0.000234 0.000217 -0.000136 df H 11.115003 27.249802 4.049826 0.000095 -0.000148 -0.000052 df H 14.460143 26.887774 3.811734 0.000136 0.000063 -0.000204 df H 13.042469 29.903008 3.157123 0.000043 -0.000038 -0.000106 df H 21.461979 24.996932 2.362851 -0.000123 -0.000404 -0.000399 df H 20.065055 25.059728 5.481468 0.000395 -0.000286 -0.000309 df H 19.251727 22.608249 3.309490 -0.000112 0.000202 0.000051 df H 29.306292 30.143311 6.655755 -0.000498 -0.000021 -0.000018 df H 30.906654 30.770035 9.578454 -0.000029 0.000006 0.000091 df H 27.524706 30.450508 9.541191 0.000027 -0.000086 0.000037 df H 27.754776 30.383317 17.970573 0.000223 0.000032 -0.000041 df H 31.150956 30.474342 17.841959 0.000324 -0.000054 0.000095 df H 29.597862 29.781309 20.768787 0.000491 0.000023 0.000009 df H 21.915401 19.348335 24.472846 -0.000033 0.000008 0.000058 df H 24.857326 20.971848 24.926285 0.000202 -0.000033 -0.000071 df H 24.491298 18.780030 22.345531 -0.000001 -0.000091 0.000119 df H 30.968541 21.526342 21.755448 0.000065 0.000017 -0.000044 df H 32.204540 18.496849 22.670373 -0.000033 -0.000052 -0.000034 df H 28.857964 19.030576 22.660766 0.000208 -0.000232 0.000037 df H 25.053768 8.383167 21.808132 -0.000052 0.000280 0.000136 df H 26.650412 11.177495 22.837735 -0.000365 0.000087 -0.000046 df H 28.404200 8.317193 22.406003 -0.000022 0.000090 0.000145 df H 26.153898 7.065430 5.977819 -0.000052 0.000097 -0.000066 df H 29.111593 8.415072 4.978499 0.000065 0.000097 -0.000107 df H 26.250069 10.212372 4.729528 0.000266 0.000198 -0.000200 df H 30.240460 21.191676 4.843433 0.000010 0.000031 -0.000028 df H 28.133101 18.575636 4.431226 0.000063 -0.000084 -0.000006 df H 31.458455 18.185521 3.831051 0.000194 0.000219 0.000043 df H 24.091767 14.910895 5.826635 0.000145 -0.000375 0.000011 df H 22.632116 16.766968 3.392678 -0.000087 -0.000104 -0.000116 df H 23.693785 13.613585 2.707969 0.000096 -0.000131 0.000112 df H 16.589828 4.709445 8.152119 0.000017 -0.000099 0.000040 df H 18.563866 1.949860 8.290953 0.000048 -0.000223 -0.000105 df H 18.471764 3.807192 5.462539 0.000067 -0.000201 -0.000068 df H 24.932630 5.370596 17.623181 0.000100 -0.000011 -0.000062 df H 23.725166 2.217685 17.305923 -0.000002 0.000072 -0.000020 df H 23.517518 3.796616 20.296248 -0.000190 -0.000032 -0.000009 df H 23.408731 14.259284 21.992592 0.000096 0.000072 -0.000037 df H 22.328924 12.103803 24.400378 -0.000113 -0.000002 0.000419 df H 21.347198 15.327854 24.476761 -0.000105 -0.000211 0.000414 df binding energy -20.8157375Ha -566.42528eV -13062.333kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -37.9624431Ha Electrostatic = 4.9015665Ha Exchange-correlation = 7.3377183Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985015Ha ===================== Total DFT-D energy = -18978.9981475Ha Total Energy Binding E Time Iter Ef -18978.998148Ha -20.8157375Ha 43.2m 15 Df binding energy extrapolated to T=0K -20.8157375 Ha -566.42528 eV Evaluating last optimization step: Predicted energy change = -0.000289 Ha Actual energy change = -0.000425 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.176814 10.408466 9.395595 2 S 7.153764 11.218815 11.439822 3 Au 8.830946 11.004228 4.582942 4 S 7.569784 11.164926 2.515535 5 Au 9.558034 12.795530 7.055307 6 Au 11.689634 14.070335 8.494494 7 Au 7.323262 13.462251 5.400399 8 Au 7.700040 8.164538 6.913369 9 Au 5.545022 9.382626 8.381063 10 Au 8.321424 5.798190 5.458138 11 Au 12.348634 11.786821 7.112533 12 Au 14.209728 10.517023 8.625252 13 Au 11.775959 14.018651 5.663389 14 Au 14.369675 10.424259 5.728560 15 Au 7.161455 11.087191 6.863477 16 S 3.961018 8.196542 9.753953 17 S 16.239768 9.679041 4.400528 18 Au 12.585124 8.773811 7.157936 19 Au 10.902112 11.019966 9.427016 20 S 11.816088 12.062091 11.423468 21 Au 11.584813 10.509999 4.720358 22 S 12.379612 11.570779 2.661866 23 Au 12.635885 6.333078 8.582995 24 S 11.562422 16.179966 4.619931 25 S 11.131174 16.091941 9.667081 26 Au 10.424279 6.842343 7.003178 27 S 14.543301 5.394048 9.721150 28 Au 12.789241 6.290317 5.757859 29 S 14.742811 5.242247 4.809356 30 S 16.217974 9.786858 9.734427 31 Au 8.305081 5.767045 8.302133 32 S 6.670693 4.382863 9.386943 33 S 6.827057 4.657332 3.954728 34 S 6.960842 15.436121 4.048945 35 Au 10.004542 8.328210 9.394614 36 S 10.049241 6.868708 11.336097 37 Au 9.757608 8.329451 4.661315 38 S 10.434502 7.208172 2.605710 39 Au 7.053266 13.473549 8.201056 40 Au 5.547742 9.371544 5.545990 41 S 3.774715 8.196554 4.391981 42 S 6.498677 15.676586 8.995169 43 Au 5.347841 6.310610 9.554904 44 Au 5.306339 6.437030 4.159806 45 Au 8.812056 15.842785 9.391725 46 Au 9.261241 15.801133 4.363157 47 Au 15.370644 7.599933 9.721221 48 Au 15.455971 7.473716 4.587652 49 Au 10.808324 5.196777 3.763565 50 S 11.164864 3.017758 4.582826 51 Au 10.887261 3.103332 6.900593 52 Au 10.569880 4.904391 10.152718 53 S 10.740657 2.754816 9.207899 54 Au 13.873792 12.904565 3.899549 55 S 15.740312 13.964838 4.868667 56 Au 15.524059 13.778732 7.192326 57 Au 13.711970 12.955865 10.358101 58 S 15.721255 13.845097 9.527790 59 Au 5.587276 11.738303 3.647445 60 S 3.463940 12.368330 4.447227 61 Au 3.608954 12.462807 6.783093 62 Au 5.342247 11.950763 10.125069 63 S 3.372366 12.738854 9.092650 64 Au 9.941660 9.908407 6.992944 65 C 3.521630 8.843683 2.691982 66 C 7.487028 4.879171 2.251764 67 C 4.211013 8.725001 11.498104 68 C 7.169067 4.033974 11.118054 69 C 2.069903 11.529057 9.562672 70 C 3.293113 14.136209 3.966766 71 C 7.370506 9.421871 1.961732 72 C 8.132866 12.713314 11.853338 73 C 5.691034 15.614139 10.642862 74 C 11.419021 15.813561 11.461379 75 C 12.164482 16.163382 2.882664 76 C 6.847399 14.919781 2.290562 77 C 10.993543 12.624082 2.092215 78 C 15.504915 15.767483 4.603738 79 C 15.612924 15.641233 9.900332 80 C 12.460269 10.688295 12.445584 81 C 16.215495 10.307941 11.494735 82 C 14.193663 5.006023 11.484526 83 C 14.430990 4.659815 3.096887 84 C 15.896432 10.125305 2.651427 85 C 12.102251 7.860354 2.197431 86 C 9.725990 2.048828 3.986493 87 C 12.414748 2.143268 9.651560 88 C 11.554030 7.273125 12.294865 89 H 3.022290 8.061928 2.106435 90 H 4.465961 9.128421 2.218128 91 H 2.874033 9.726028 2.774185 92 H 6.718570 4.532689 1.549001 93 H 8.393189 4.267965 2.157125 94 H 7.738946 5.925827 2.050701 95 H 5.270325 8.713810 11.775591 96 H 3.646674 8.034830 12.137899 97 H 3.820074 9.744574 11.602145 98 H 7.962740 3.276557 11.088142 99 H 6.290336 3.635034 11.640774 100 H 7.533634 4.931484 11.628437 101 H 1.957246 11.567623 10.653535 102 H 2.335840 10.514293 9.245054 103 H 1.136262 11.842834 9.079474 104 H 2.353960 14.504430 4.398985 105 H 3.241309 14.183727 2.871899 106 H 4.135444 14.731646 4.337884 107 H 7.000874 8.787227 2.775571 108 H 8.354948 9.063039 1.636390 109 H 6.671875 9.416614 1.115510 110 H 8.342313 13.322866 10.965216 111 H 9.082970 12.373312 12.285153 112 H 7.575479 13.296609 12.598463 113 H 6.161023 14.875231 11.299492 114 H 4.641078 15.341950 10.478289 115 H 5.759651 16.614417 11.089204 116 H 10.982511 16.659824 12.007414 117 H 12.504391 15.778463 11.619876 118 H 10.972297 14.872850 11.799622 119 H 11.833923 17.095868 2.407376 120 H 11.790599 15.298639 2.328329 121 H 13.260067 16.133404 2.904541 122 H 5.881806 14.419974 2.143076 123 H 7.651978 14.228397 2.017083 124 H 6.901777 15.823991 1.670678 125 H 11.357190 13.227806 1.250367 126 H 10.617970 13.261037 2.900668 127 H 10.187575 11.963770 1.751307 128 H 15.508222 15.951153 3.522074 129 H 16.355097 16.282801 5.068699 130 H 14.565447 16.113715 5.048981 131 H 14.687195 16.078159 9.509618 132 H 16.484376 16.126328 9.441558 133 H 15.662514 15.759590 10.990369 134 H 11.597131 10.238698 12.950473 135 H 13.153930 11.097824 13.190422 136 H 12.960237 9.937964 11.824746 137 H 16.387846 11.391250 11.512487 138 H 17.041909 9.788111 11.996645 139 H 15.270977 10.070547 11.991561 140 H 13.257883 4.436181 11.540367 141 H 14.102791 5.914876 12.085209 142 H 15.030855 4.401269 11.856746 143 H 13.840047 3.738864 3.163326 144 H 15.405192 4.453064 2.634508 145 H 13.890938 5.404154 2.502759 146 H 16.002562 11.214152 2.563035 147 H 14.887396 9.829803 2.344904 148 H 16.647097 9.623364 2.027305 149 H 12.748814 7.890506 3.083322 150 H 11.976400 8.872698 1.795328 151 H 12.538211 7.203999 1.432996 152 H 8.778959 2.492131 4.313915 153 H 9.823575 1.031822 4.387384 154 H 9.774837 2.014679 2.890651 155 H 13.193779 2.841997 9.325786 156 H 12.554817 1.173548 9.157900 157 H 12.444935 2.009083 10.740312 158 H 12.387367 7.545688 11.637978 159 H 11.815958 6.405057 12.912124 160 H 11.296451 8.111151 12.952544 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000226 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.315832 Norm of Displacement of Cartesian Coordinates: 0.356923 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 94 -18978.9981475 -0.0004253 0.000927 0.058584 Step 94 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.425293E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.927217E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.585838E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.598929Ha -20.4165187Ha 1.49E-02 43.2m 1 Ef -18978.592686Ha -20.4102764Ha 1.16E-02 43.2m 2 Ef -18978.600703Ha -20.4182926Ha 2.54E-03 43.3m 3 Ef -18978.600001Ha -20.4175908Ha 1.24E-03 43.3m 4 Ef -18978.599886Ha -20.4174759Ha 8.37E-04 43.3m 5 Ef -18978.599844Ha -20.4174339Ha 5.43E-04 43.3m 6 Ef -18978.599843Ha -20.4174328Ha 9.08E-05 43.3m 7 Ef -18978.599861Ha -20.4174505Ha 4.20E-05 43.4m 8 Ef -18978.599867Ha -20.4174565Ha 2.09E-05 43.4m 9 Ef -18978.599868Ha -20.4174583Ha 1.18E-05 43.4m 10 Ef -18978.599869Ha -20.4174590Ha 6.24E-06 43.4m 11 Ef -18978.599869Ha -20.4174593Ha 2.55E-06 43.4m 12 Ef -18978.599869Ha -20.4174593Ha 1.30E-06 43.5m 13 Ef -18978.599870Ha -20.4174595Ha 7.67E-07 43.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17271Ha -4.700eV Energy of Lowest Unoccupied Molecular Orbital: -0.12071Ha -3.285eV 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 15.459741 19.661964 17.750012 -0.000226 0.000602 -0.000331 df S 13.516328 21.202961 21.605200 0.000274 0.000431 0.000792 df Au 16.700114 20.802396 8.666764 0.000078 -0.000439 -0.000806 df S 14.307238 21.096061 4.756230 -0.000427 0.001153 0.000720 df Au 18.068784 24.180878 13.330260 -0.003278 0.000827 0.002444 df Au 22.094225 26.589496 16.055856 0.003439 0.001243 0.001738 df Au 13.850843 25.456457 10.196324 -0.000149 0.001255 0.001373 df Au 14.552703 15.428759 13.058293 0.001063 -0.001037 -0.000666 df Au 10.481081 17.740578 15.831256 -0.002915 -0.001916 -0.000180 df Au 15.712811 10.954702 10.313392 -0.003029 -0.002467 0.000188 df Au 23.344840 22.280251 13.433198 -0.001109 -0.000999 0.000336 df Au 26.858118 19.860235 16.291081 -0.002133 0.000080 -0.000166 df Au 22.261054 26.501215 10.701609 0.001575 -0.001893 -0.001371 df Au 27.164727 19.693113 10.823420 0.000319 -0.000999 -0.000596 df Au 13.528000 20.962514 12.968864 0.000510 0.000047 -0.000329 df S 7.497812 15.492438 18.426031 -0.000111 -0.000462 -0.000313 df S 30.700649 18.282582 8.318888 0.000400 -0.000355 -0.000524 df Au 23.776170 16.576949 13.520709 0.002241 0.001949 0.002621 df Au 20.605572 20.812902 17.811102 -0.000267 -0.000209 -0.000937 df S 22.343442 22.777156 21.579794 0.000628 -0.000796 0.000230 df Au 21.904619 19.827791 8.927644 0.000515 0.001059 0.000628 df S 23.419344 21.848967 5.051059 0.000480 0.000417 -0.000116 df Au 23.869876 11.967521 16.219998 0.001989 0.000205 -0.000508 df S 21.862710 30.586583 8.713623 0.000145 -0.000172 0.000961 df S 21.033445 30.399028 18.284609 -0.001658 -0.000230 -0.001216 df Au 19.691326 12.923744 13.232716 -0.002693 -0.000580 0.002738 df S 27.480983 10.207154 18.375412 -0.000675 0.000566 0.001775 df Au 24.160381 11.883088 10.876962 -0.001387 0.000224 -0.000005 df S 27.850257 9.903301 9.079789 0.000329 -0.000293 -0.000743 df S 30.660122 18.504753 18.391069 -0.000240 -0.000136 0.001598 df Au 15.687400 10.896037 15.693218 0.003024 0.001882 -0.000026 df S 12.594439 8.272573 17.731163 0.000484 0.000170 0.000722 df S 12.887178 8.797691 7.469917 0.000351 0.000394 0.000690 df S 13.164700 29.186786 7.647229 -0.000070 -0.000288 -0.000803 df Au 18.898010 15.731165 17.751907 -0.002775 0.000265 -0.000309 df S 18.973584 12.970942 21.416346 0.001213 0.000024 0.000017 df Au 18.418377 15.735953 8.804941 -0.000030 0.000417 0.000828 df S 19.695076 13.606935 4.920787 -0.000934 0.000111 -0.000333 df Au 13.339916 25.469144 15.496066 0.000663 -0.000627 0.000363 df Au 10.489677 17.707498 10.472812 0.004004 0.002021 0.002089 df S 7.128263 15.492233 8.310882 -0.000072 0.000076 -0.000883 df S 12.282222 29.624975 17.006665 0.000213 -0.000280 -0.000454 df Au 10.105203 11.922574 18.049582 0.000154 0.000281 0.000243 df Au 10.017609 12.164308 7.865146 -0.000545 -0.000610 -0.000392 df Au 16.653573 29.936347 17.753459 -0.000217 0.000525 0.000387 df Au 17.508207 29.889793 8.251850 -0.000065 0.000755 -0.000455 df Au 29.054581 14.371444 18.372677 0.000945 -0.000580 -0.002359 df Au 29.210011 14.117450 8.667075 -0.000479 0.000130 0.000595 df Au 20.413158 9.811108 7.121959 0.000815 0.000058 -0.000093 df S 21.084873 5.689044 8.659032 -0.000320 -0.000435 0.000477 df Au 20.569474 5.845650 13.039543 -0.000247 0.000169 -0.000154 df Au 19.969129 9.260283 19.179027 0.000580 0.000052 0.000421 df S 20.298719 5.192375 17.402248 -0.000277 -0.000246 -0.000477 df Au 26.229984 24.388270 7.375158 -0.000095 0.000256 -0.000529 df S 29.740429 26.430255 9.199824 -0.000238 -0.000382 0.000540 df Au 29.332302 26.060558 13.590544 0.000244 -0.000924 0.000254 df Au 25.915178 24.479822 19.571288 -0.000598 0.002327 0.000233 df S 29.693670 26.189145 18.003720 0.000368 -0.000733 -0.000475 df Au 10.570547 22.188600 6.900215 0.000405 0.001053 0.000518 df S 6.557155 23.397442 8.395565 -0.000230 -0.001056 -0.000801 df Au 6.825648 23.560972 12.812227 -0.000255 0.000475 0.000023 df Au 10.096099 22.580149 19.122691 0.000241 -0.000280 0.000365 df S 6.372108 24.067670 17.179434 0.000454 0.000309 0.000012 df Au 18.787263 18.724367 13.214817 0.000391 -0.002015 -0.008046 df C 6.660045 16.720596 5.099429 0.000171 -0.000304 -0.000184 df C 14.128274 9.219854 4.250403 -0.000117 -0.000183 -0.000270 df C 7.989723 16.480794 21.722312 -0.000299 0.000326 0.000065 df C 13.530730 7.628821 21.006849 -0.000229 0.000315 -0.001399 df C 3.918813 21.768625 18.061887 -0.001089 -0.000222 0.000387 df C 6.250030 26.738658 7.491851 0.000112 0.000407 -0.000456 df C 13.927653 17.794447 3.733451 0.000158 -0.001070 -0.000191 df C 15.380791 24.017408 22.388638 -0.000653 -0.000317 -0.000569 df C 10.764008 29.480675 20.124443 -0.000534 0.000069 -0.000143 df C 21.562663 29.857429 21.674701 0.000455 0.000113 0.000296 df C 22.983176 30.533248 5.424429 -0.001362 0.000004 -0.000415 df C 12.981671 28.197684 4.325018 -0.000433 0.000319 0.000851 df C 20.790895 23.832083 3.974125 -0.001027 -0.000193 0.000196 df C 29.270784 29.832790 8.693091 0.000329 0.000747 -0.000119 df C 29.464057 29.581302 18.709770 -0.000605 -0.000416 -0.000338 df C 23.562025 20.189957 23.525724 0.000027 -0.000335 0.000001 df C 30.656970 19.504219 21.712110 -0.000169 0.000403 -0.000192 df C 26.810322 9.477705 21.705845 0.000348 -0.000240 -0.000617 df C 27.253284 8.817431 5.840834 -0.000204 0.000073 0.000743 df C 30.062272 19.128346 5.011972 -0.000404 0.000112 -0.000179 df C 22.847141 14.841506 4.153553 0.000137 0.000584 0.000090 df C 18.360757 3.866110 7.527395 0.000282 0.000593 0.000069 df C 23.468186 4.051583 18.240750 -0.000111 -0.000272 0.000208 df C 21.806240 13.743790 23.240601 0.000172 0.000070 -0.000868 df H 5.718930 15.247767 3.984216 0.000112 -0.000034 0.000087 df H 8.448164 17.257191 4.210892 -0.000104 0.000078 0.000133 df H 5.437767 18.389299 5.251878 -0.000046 0.000117 -0.000100 df H 12.672062 8.571508 2.924324 0.000060 -0.000030 0.000064 df H 15.837224 8.060064 4.064640 0.000119 0.000177 0.000046 df H 14.611196 11.196914 3.873936 0.000013 0.000071 -0.000038 df H 9.993699 16.446230 22.237469 0.000005 -0.000213 0.000100 df H 6.919887 15.180567 22.932986 0.000032 -0.000063 -0.000004 df H 7.262094 18.411184 21.927602 0.000198 -0.000063 0.000013 df H 15.034208 6.200523 20.963910 0.000039 -0.000039 0.000199 df H 11.870783 6.875934 21.996790 0.000025 0.000029 0.000164 df H 14.214812 9.331250 21.963774 0.000014 0.000042 0.000186 df H 3.696808 21.847136 20.121897 0.000312 -0.000260 -0.000072 df H 4.432076 19.852766 17.466241 -0.000036 0.000055 -0.000128 df H 2.155677 22.353239 17.141171 0.000229 -0.000141 -0.000107 df H 4.476992 27.438716 8.308547 0.000043 -0.000090 0.000197 df H 6.153736 26.830419 5.422919 -0.000042 -0.000009 0.000148 df H 7.844518 27.858617 8.194920 -0.000042 0.000038 0.000172 df H 13.238686 16.603144 5.282319 -0.000102 0.000132 -0.000118 df H 15.785441 17.112089 3.115762 0.000004 0.000010 0.000100 df H 12.599687 17.770127 2.140452 0.000094 -0.000095 -0.000207 df H 15.784216 25.166784 20.710074 0.000077 0.000074 -0.000047 df H 17.172019 23.365345 23.205675 0.000014 0.000026 0.000218 df H 14.332201 25.126920 23.794352 0.000116 -0.000007 0.000148 df H 11.655696 28.071914 21.348091 0.000029 0.000001 0.000012 df H 8.778471 28.971886 19.814336 0.000136 -0.000076 0.000020 df H 10.895868 31.362045 20.988211 0.000144 -0.000074 0.000053 df H 20.736040 31.453019 22.710804 -0.000261 -0.000082 0.000004 df H 23.612595 29.788940 21.982191 -0.000073 -0.000115 -0.000106 df H 20.716289 28.077396 22.304182 -0.000058 0.000117 -0.000036 df H 22.369261 32.297449 4.523435 0.000455 0.000140 0.000219 df H 22.252298 28.903104 4.387802 0.000296 -0.000234 0.000131 df H 25.052823 30.454413 5.454865 0.000196 0.000122 -0.000099 df H 11.166014 27.238291 4.038135 0.000088 -0.000146 -0.000020 df H 14.515738 26.900238 3.826088 0.000158 0.000097 -0.000185 df H 13.079893 29.902602 3.147427 0.000011 0.000005 -0.000128 df H 21.486402 25.009883 2.414530 0.000041 -0.000080 -0.000110 df H 20.052149 25.001144 5.515330 0.000449 -0.000291 -0.000228 df H 19.292987 22.575924 3.291043 0.000167 0.000244 0.000119 df H 29.279766 30.171037 6.647810 -0.000393 -0.000168 0.000025 df H 30.871541 30.818713 9.568181 -0.000004 -0.000047 -0.000076 df H 27.490510 30.479966 9.528960 0.000068 -0.000035 -0.000052 df H 27.704579 30.393408 17.980381 0.000193 0.000011 0.000037 df H 31.100293 30.514136 17.839508 0.000359 0.000073 0.000084 df H 29.561905 29.800587 20.770018 0.000447 -0.000062 0.000034 df H 21.931548 19.347222 24.486396 -0.000045 0.000096 0.000076 df H 24.873404 20.974605 24.926571 0.000161 0.000058 -0.000065 df H 24.505483 18.767737 22.357399 -0.000100 0.000070 0.000083 df H 30.978017 21.552206 21.736216 0.000026 0.000008 -0.000034 df H 32.222412 18.530782 22.664057 0.000000 -0.000026 0.000002 df H 28.874250 19.056733 22.656169 0.000138 -0.000216 0.000099 df H 25.027124 8.424330 21.811779 -0.000105 0.000132 0.000164 df H 26.667351 11.195996 22.843183 -0.000155 0.000060 -0.000162 df H 28.377008 8.311965 22.406154 -0.000055 0.000049 0.000160 df H 26.131496 7.079618 5.961185 -0.000022 0.000004 -0.000075 df H 29.091358 8.420829 4.963553 0.000045 -0.000021 -0.000088 df H 26.236011 10.230613 4.723978 0.000241 0.000126 -0.000160 df H 30.264012 21.185913 4.847049 0.000020 0.000008 0.000001 df H 28.157307 18.569794 4.426946 0.000086 -0.000137 0.000005 df H 31.484046 18.179465 3.836686 0.000196 0.000182 0.000045 df H 24.065302 14.902625 5.829913 0.000108 -0.000242 -0.000030 df H 22.610651 16.755273 3.394468 -0.000027 -0.000002 -0.000020 df H 23.676633 13.602978 2.710726 0.000150 -0.000094 0.000115 df H 16.573563 4.710622 8.144046 0.000040 -0.000031 0.000011 df H 18.538065 1.943841 8.285199 0.000036 -0.000169 -0.000038 df H 18.456617 3.804614 5.456730 0.000084 -0.000098 -0.000056 df H 24.934123 5.378831 17.624687 0.000096 0.000048 -0.000036 df H 23.741110 2.219378 17.310277 -0.000003 0.000104 0.000046 df H 23.525763 3.800407 20.298550 -0.000221 -0.000048 0.000006 df H 23.381485 14.274084 22.006306 0.000080 0.000168 -0.000071 df H 22.308617 12.102618 24.402296 -0.000091 0.000002 0.000330 df H 21.306741 15.321439 24.486036 -0.000003 -0.000193 0.000350 df binding energy -20.8160700Ha -566.43433eV -13062.542kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0179366Ha Electrostatic = 4.9571874Ha Exchange-correlation = 7.3373674Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986105Ha ===================== Total DFT-D energy = -18978.9984800Ha Total Energy Binding E Time Iter Ef -18978.998480Ha -20.8160700Ha 43.6m 15 Df binding energy extrapolated to T=0K -20.8160700 Ha -566.43433 eV Evaluating last optimization step: Predicted energy change = -0.000226 Ha Actual energy change = -0.000333 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.180943 10.404663 9.392902 2 S 7.152533 11.220124 11.432979 3 Au 8.837320 11.008154 4.586254 4 S 7.571064 11.163555 2.516888 5 Au 9.561589 12.795970 7.054070 6 Au 11.691760 14.070556 8.496393 7 Au 7.329551 13.470977 5.395662 8 Au 7.700959 8.164548 6.910151 9 Au 5.546349 9.387910 8.377540 10 Au 8.314862 5.796979 5.457612 11 Au 12.353557 11.790201 7.108542 12 Au 14.212704 10.509584 8.620869 13 Au 11.780042 14.023839 5.663047 14 Au 14.374955 10.421147 5.727507 15 Au 7.158709 11.092885 6.862827 16 S 3.967671 8.198245 9.750636 17 S 16.246084 9.674725 4.402166 18 Au 12.581807 8.772144 7.154851 19 Au 10.903999 11.013713 9.425229 20 S 11.823641 12.053152 11.419535 21 Au 11.591425 10.492415 4.724306 22 S 12.392983 11.561976 2.672905 23 Au 12.631394 6.332939 8.583253 24 S 11.569248 16.185723 4.611051 25 S 11.130420 16.086473 9.675798 26 Au 10.420201 6.838951 7.002452 27 S 14.542310 5.401393 9.723849 28 Au 12.785123 6.288259 5.755840 29 S 14.737721 5.240601 4.804818 30 S 16.224638 9.792293 9.732135 31 Au 8.301414 5.765935 8.304493 32 S 6.664690 4.377657 9.382928 33 S 6.819601 4.655538 3.952910 34 S 6.966459 15.444982 4.046739 35 Au 10.000396 8.324574 9.393905 36 S 10.040388 6.863927 11.333042 37 Au 9.746585 8.327108 4.659374 38 S 10.422185 7.200480 2.603969 39 Au 7.059179 13.477691 8.200165 40 Au 5.550898 9.370404 5.541974 41 S 3.772115 8.198137 4.397929 42 S 6.499472 15.676861 8.999540 43 Au 5.347443 6.309154 9.551428 44 Au 5.301090 6.437074 4.162056 45 Au 8.812691 15.841633 9.394726 46 Au 9.264944 15.816997 4.366691 47 Au 15.375022 7.605041 9.722402 48 Au 15.457272 7.470633 4.586419 49 Au 10.802178 5.191815 3.768779 50 S 11.157634 3.010512 4.582162 51 Au 10.884897 3.093385 6.900229 52 Au 10.567208 4.900331 10.149104 53 S 10.741619 2.747686 9.208873 54 Au 13.880310 12.905716 3.902766 55 S 15.737957 13.986289 4.868337 56 Au 15.521986 13.790653 7.191806 57 Au 13.713722 12.954164 10.356680 58 S 15.713214 13.858699 9.527158 59 Au 5.593693 11.741702 3.651437 60 S 3.469897 12.381393 4.442742 61 Au 3.611977 12.467929 6.779939 62 Au 5.342625 11.948900 10.119292 63 S 3.371974 12.736062 9.090965 64 Au 9.941791 9.908508 6.992980 65 C 3.524344 8.848158 2.698502 66 C 7.476361 4.878937 2.249216 67 C 4.227979 8.721261 11.494953 68 C 7.160154 4.036998 11.116346 69 C 2.073746 11.519460 9.557939 70 C 3.307373 14.149488 3.964517 71 C 7.370197 9.416416 1.975657 72 C 8.139164 12.709465 11.847557 73 C 5.696068 15.600501 10.649397 74 C 11.410470 15.799871 11.469758 75 C 12.162173 16.157499 2.870484 76 C 6.869605 14.921572 2.288701 77 C 11.002068 12.611395 2.103017 78 C 15.489432 15.786833 4.600186 79 C 15.591707 15.653751 9.900784 80 C 12.468486 10.684065 12.449277 81 C 16.222970 10.321188 11.489554 82 C 14.187412 5.015385 11.486239 83 C 14.421817 4.665984 3.090836 84 C 15.908269 10.122285 2.652221 85 C 12.090186 7.853787 2.197966 86 C 9.716094 2.045857 3.983326 87 C 12.418829 2.144005 9.652589 88 C 11.539365 7.272901 12.298396 89 H 3.026327 8.068771 2.108357 90 H 4.470576 9.132112 2.228308 91 H 2.877542 9.731198 2.779174 92 H 6.705766 4.535847 1.547485 93 H 8.380698 4.265202 2.150915 94 H 7.731912 5.925152 2.049998 95 H 5.288438 8.702970 11.767562 96 H 3.661846 8.033210 12.135613 97 H 3.842935 9.742779 11.603587 98 H 7.955760 3.281176 11.093623 99 H 6.281748 3.638587 11.640200 100 H 7.522155 4.937885 11.622729 101 H 1.956267 11.561006 10.648049 102 H 2.345354 10.505632 9.242736 103 H 1.140735 11.828825 9.070717 104 H 2.369122 14.519943 4.396694 105 H 3.256417 14.198046 2.869685 106 H 4.151140 14.742145 4.336565 107 H 7.005611 8.786006 2.795283 108 H 8.353296 9.055327 1.648790 109 H 6.667467 9.403546 1.132678 110 H 8.352648 13.317689 10.959299 111 H 9.087041 12.364408 12.279914 112 H 7.584274 13.296593 12.591429 113 H 6.167929 14.855017 11.296923 114 H 4.645367 15.331262 10.485295 115 H 5.765845 16.596079 11.106483 116 H 10.973040 16.644221 12.018040 117 H 12.495247 15.763628 11.632475 118 H 10.962588 14.857918 11.802865 119 H 11.837303 17.091074 2.393699 120 H 11.775409 15.294864 2.321925 121 H 13.257383 16.115781 2.886590 122 H 5.908800 14.413883 2.136889 123 H 7.681398 14.234993 2.024679 124 H 6.921581 15.823775 1.665547 125 H 11.370114 13.234660 1.277714 126 H 10.611140 13.230036 2.918587 127 H 10.209409 11.946665 1.741545 128 H 15.494185 15.965825 3.517870 129 H 16.336516 16.308560 5.063263 130 H 14.547351 16.129303 5.042508 131 H 14.660632 16.083499 9.514808 132 H 16.457566 16.147385 9.440261 133 H 15.643487 15.769791 10.991020 134 H 11.605675 10.238109 12.957643 135 H 13.162439 11.099283 13.190573 136 H 12.967743 9.931459 11.831026 137 H 16.392861 11.404936 11.502310 138 H 17.051366 9.806067 11.993303 139 H 15.279595 10.084389 11.989129 140 H 13.243783 4.457963 11.542296 141 H 14.111755 5.924666 12.088092 142 H 15.016466 4.398502 11.856826 143 H 13.828192 3.746373 3.154523 144 H 15.394484 4.456111 2.626599 145 H 13.883499 5.413807 2.499821 146 H 16.015026 11.211103 2.564948 147 H 14.900205 9.826712 2.342639 148 H 16.660640 9.620159 2.030287 149 H 12.734810 7.886129 3.085057 150 H 11.965041 8.866509 1.796275 151 H 12.529134 7.198386 1.434454 152 H 8.770352 2.492754 4.309644 153 H 9.809922 1.028636 4.384339 154 H 9.766821 2.013315 2.887577 155 H 13.194570 2.846355 9.326583 156 H 12.563254 1.174444 9.160204 157 H 12.449297 2.011089 10.741530 158 H 12.372949 7.553520 11.645236 159 H 11.805211 6.404430 12.913139 160 H 11.275042 8.107756 12.957452 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000174 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.242070 Norm of Displacement of Cartesian Coordinates: 0.307546 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 95 -18978.9984800 -0.0003325 0.000721 0.049415 Step 95 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.332510E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.721025E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.494147E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599439Ha -20.4170293Ha 1.49E-02 43.6m 1 Ef -18978.592869Ha -20.4104586Ha 1.16E-02 43.7m 2 Ef -18978.600884Ha -20.4184737Ha 2.54E-03 43.7m 3 Ef -18978.600182Ha -20.4177724Ha 1.24E-03 43.7m 4 Ef -18978.600070Ha -20.4176596Ha 8.42E-04 43.7m 5 Ef -18978.600028Ha -20.4176178Ha 5.51E-04 43.7m 6 Ef -18978.600026Ha -20.4176160Ha 9.04E-05 43.8m 7 Ef -18978.600044Ha -20.4176344Ha 4.05E-05 43.8m 8 Ef -18978.600049Ha -20.4176393Ha 1.95E-05 43.8m 9 Ef -18978.600051Ha -20.4176409Ha 1.12E-05 43.8m 10 Ef -18978.600052Ha -20.4176416Ha 6.56E-06 43.8m 11 Ef -18978.600052Ha -20.4176424Ha 2.51E-06 43.9m 12 Ef -18978.600053Ha -20.4176428Ha 1.15E-06 43.9m 13 Ef -18978.600053Ha -20.4176429Ha 6.98E-07 43.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17270Ha -4.699eV Energy of Lowest Unoccupied Molecular Orbital: -0.12077Ha -3.286eV 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 15.465482 19.656727 17.745615 0.000265 0.000349 -0.000202 df S 13.512848 21.201637 21.593898 -0.000274 0.000611 0.000360 df Au 16.708916 20.806479 8.670289 0.000340 -0.000438 -0.000567 df S 14.306595 21.082430 4.754830 -0.000900 0.001017 0.000419 df Au 18.073426 24.181235 13.327040 -0.003220 0.000713 0.002563 df Au 22.095365 26.591356 16.056874 0.003427 0.001429 0.001962 df Au 13.861471 25.466029 10.180605 -0.000221 0.001723 0.000426 df Au 14.553364 15.429340 13.053336 0.001214 -0.001152 -0.000769 df Au 10.483266 17.745782 15.829140 -0.003142 -0.001916 0.000151 df Au 15.700084 10.954826 10.307832 -0.003002 -0.002336 0.000067 df Au 23.351949 22.285766 13.426796 -0.001004 -0.000796 0.000100 df Au 26.865689 19.852333 16.282092 -0.001854 -0.000142 -0.000181 df Au 22.266476 26.509146 10.701428 0.001629 -0.002227 -0.001287 df Au 27.175410 19.692622 10.824773 0.000434 -0.001038 -0.000558 df Au 13.524129 20.972314 12.967683 0.000405 0.000379 0.000116 df S 7.511244 15.494682 18.429180 -0.000020 -0.000360 -0.000504 df S 30.714924 18.281328 8.327982 0.000294 -0.000272 -0.000547 df Au 23.771383 16.575974 13.514995 0.002053 0.001908 0.002605 df Au 20.606088 20.805557 17.809542 -0.000730 -0.000246 -0.000710 df S 22.348764 22.764999 21.574398 0.000994 -0.000765 -0.000240 df Au 21.913185 19.802502 8.931866 0.000451 0.000822 0.000426 df S 23.435076 21.836062 5.065618 0.000843 0.000198 0.000148 df Au 23.862217 11.967179 16.219060 0.001821 0.000193 -0.000481 df S 21.869640 30.595966 8.700748 -0.000193 0.000225 0.000552 df S 21.029956 30.394434 18.292017 -0.001707 -0.000305 -0.001217 df Au 19.684741 12.920195 13.230518 -0.002624 -0.000595 0.002865 df S 27.479174 10.218047 18.378280 -0.000465 0.000320 0.001840 df Au 24.154170 11.883011 10.872131 -0.001400 0.000246 -0.000220 df S 27.843125 9.906584 9.070339 0.000343 -0.000378 -0.000592 df S 30.671212 18.513532 18.383987 -0.000317 0.000085 0.001645 df Au 15.680549 10.894553 15.694730 0.003084 0.001980 0.000265 df S 12.584625 8.260767 17.722352 0.000279 -0.000004 0.000344 df S 12.871275 8.800450 7.459938 0.000303 0.000242 0.000421 df S 13.175127 29.193407 7.633017 -0.000011 -0.000175 -0.000391 df Au 18.891575 15.727171 17.750517 -0.003030 0.000542 -0.000254 df S 18.959688 12.965394 21.411395 0.001366 0.000287 -0.000052 df Au 18.403660 15.732159 8.800705 -0.000087 0.000470 0.000665 df S 19.682588 13.596440 4.918180 -0.001101 0.000200 -0.000580 df Au 13.346559 25.472927 15.493939 0.000663 -0.000756 0.000667 df Au 10.490556 17.708047 10.467833 0.003620 0.001674 0.001466 df S 7.119652 15.498643 8.325529 0.000066 0.000141 -0.000555 df S 12.281313 29.622692 17.014334 0.000316 -0.000394 -0.000600 df Au 10.103690 11.916468 18.048121 0.000095 0.000379 0.000518 df Au 10.008030 12.172659 7.861895 -0.000556 -0.000421 -0.000492 df Au 16.652588 29.935968 17.754974 -0.000114 0.000562 0.000432 df Au 17.515210 29.894306 8.256343 -0.000231 0.000611 -0.000186 df Au 29.061977 14.379492 18.372234 0.001049 -0.000683 -0.002393 df Au 29.215045 14.118333 8.667370 -0.000406 0.000187 0.000579 df Au 20.404354 9.805323 7.131464 0.001076 -0.000031 0.000241 df S 21.069906 5.678630 8.657528 -0.000327 -0.000269 0.000332 df Au 20.567351 5.826899 13.040317 -0.000086 0.000071 -0.000211 df Au 19.964684 9.254360 19.176106 0.000583 0.000041 0.000372 df S 20.304275 5.182597 17.406603 -0.000383 -0.000364 -0.000329 df Au 26.237799 24.388810 7.378138 -0.000306 -0.000069 -0.000819 df S 29.736896 26.459207 9.196401 -0.000234 0.000049 0.000432 df Au 29.330189 26.080043 13.587714 0.000368 -0.001069 0.000321 df Au 25.911971 24.476785 19.569108 -0.000684 0.002326 0.000314 df S 29.676694 26.207232 18.002583 -0.000092 -0.000788 -0.000255 df Au 10.577836 22.187901 6.898807 0.000599 0.000793 0.000500 df S 6.568924 23.415366 8.391144 -0.000334 -0.000573 -0.000821 df Au 6.843058 23.562586 12.807433 0.000019 0.000191 0.000097 df Au 10.095710 22.576793 19.113021 0.000123 -0.000654 0.000281 df S 6.373517 24.063906 17.173261 0.000456 0.000410 0.000084 df Au 18.787767 18.725708 13.214591 0.000611 -0.001820 -0.008041 df C 6.644730 16.737493 5.119509 0.000342 -0.000061 0.000129 df C 14.112887 9.221277 4.241561 -0.000371 -0.000119 -0.000207 df C 8.026791 16.481561 21.721854 0.000099 0.000106 -0.000059 df C 13.518247 7.619344 21.001719 -0.000279 0.000433 -0.001009 df C 3.927652 21.755063 18.047506 -0.000539 -0.000650 0.000354 df C 6.276317 26.755592 7.487736 0.000145 0.000203 -0.000217 df C 13.915746 17.777056 3.756473 0.000119 -0.000564 -0.000139 df C 15.388295 24.007468 22.388082 -0.000201 -0.000299 -0.000063 df C 10.774858 29.462492 20.137862 -0.000298 -0.000198 -0.000010 df C 21.547412 29.845426 21.681761 0.000015 0.000039 0.000070 df C 22.987365 30.526272 5.410445 -0.000426 0.000156 -0.000323 df C 13.023243 28.186657 4.311923 -0.000105 0.000131 0.000483 df C 20.802818 23.818546 3.989776 -0.000988 -0.000034 -0.000331 df C 29.251079 29.858118 8.688621 -0.000013 0.000713 0.000001 df C 29.430522 29.598204 18.710397 -0.000179 -0.000243 -0.000341 df C 23.567569 20.185392 23.531955 0.000110 -0.000465 0.000304 df C 30.667519 19.524320 21.701024 -0.000033 0.000293 -0.000318 df C 26.806354 9.489885 21.709277 0.000067 0.000098 -0.000441 df C 27.237831 8.832172 5.828384 -0.000167 0.000407 0.000471 df C 30.088316 19.129238 5.019664 -0.000192 0.000160 -0.000134 df C 22.833898 14.835299 4.157425 0.000132 0.000083 0.000111 df C 18.340975 3.861941 7.522217 0.000101 0.000062 -0.000129 df C 23.479402 4.054746 18.242336 0.000006 -0.000196 0.000030 df C 21.779111 13.738991 23.255406 -0.000030 -0.000078 -0.000338 df H 5.701765 15.270124 3.997833 0.000091 -0.000029 -0.000092 df H 8.431138 17.276422 4.229007 -0.000112 -0.000025 0.000081 df H 5.422167 18.404937 5.280059 -0.000062 0.000004 -0.000109 df H 12.653414 8.581806 2.915026 0.000110 -0.000049 0.000094 df H 15.815166 8.051546 4.052663 0.000160 0.000123 0.000005 df H 14.607476 11.195964 3.868085 0.000088 0.000035 0.000007 df H 10.033823 16.441513 22.224032 -0.000007 -0.000200 0.000049 df H 6.958638 15.187043 22.940242 -0.000072 0.000012 0.000036 df H 7.305173 18.414399 21.930762 0.000091 0.000028 0.000042 df H 15.023643 6.192925 20.961406 0.000046 -0.000053 0.000210 df H 11.858272 6.864839 21.990293 0.000031 -0.000040 0.000157 df H 14.200208 9.324156 21.955533 0.000046 0.000033 0.000091 df H 3.690470 21.841764 20.105481 0.000111 -0.000023 -0.000114 df H 4.451365 19.839531 17.460360 -0.000037 0.000094 -0.000149 df H 2.166441 22.330885 17.116776 0.000121 -0.000026 -0.000019 df H 4.506937 27.464727 8.304564 0.000046 -0.000103 0.000141 df H 6.178544 26.845577 5.418578 -0.000032 -0.000033 0.000097 df H 7.876447 27.870113 8.186186 -0.000051 0.000023 0.000059 df H 13.234962 16.594645 5.316463 -0.000028 -0.000012 -0.000020 df H 15.768039 17.085263 3.132743 0.000006 -0.000075 0.000204 df H 12.577504 17.743893 2.172110 0.000054 -0.000103 -0.000206 df H 15.797858 25.158031 20.711769 0.000033 0.000075 -0.000040 df H 17.175696 23.346202 23.205001 -0.000036 0.000035 0.000067 df H 14.339878 25.118933 23.792088 0.000036 0.000022 0.000008 df H 11.670961 28.047039 21.349948 0.000036 0.000029 -0.000059 df H 8.787545 28.957535 19.832105 0.000070 0.000065 0.000023 df H 10.907730 31.339040 21.012792 0.000004 -0.000008 0.000161 df H 20.721308 31.440656 22.718788 -0.000098 -0.000029 0.000011 df H 23.596625 29.776989 21.996083 -0.000029 -0.000047 -0.000030 df H 20.700303 28.064214 22.307158 0.000009 0.000061 0.000008 df H 22.374356 32.287359 4.502602 0.000156 -0.000017 0.000122 df H 22.242990 28.897297 4.381641 0.000073 -0.000102 0.000049 df H 25.055990 30.436617 5.438017 0.000085 0.000009 -0.000035 df H 11.212268 27.220705 4.016878 0.000047 -0.000127 0.000004 df H 14.565152 26.890468 3.835727 0.000135 0.000103 -0.000099 df H 13.125118 29.886264 3.126999 -0.000067 0.000037 -0.000076 df H 21.504567 25.025526 2.456236 0.000015 0.000070 0.000112 df H 20.038221 24.961394 5.539554 0.000225 -0.000089 -0.000012 df H 19.323664 22.557678 3.274584 0.000202 0.000096 0.000267 df H 29.266988 30.194803 6.643137 -0.000168 -0.000185 0.000040 df H 30.847674 30.850432 9.563989 0.000062 -0.000089 -0.000236 df H 27.467231 30.500430 9.520466 0.000071 -0.000004 -0.000033 df H 27.664417 30.399277 17.984390 0.000123 -0.000036 0.000099 df H 31.059389 30.541018 17.837924 0.000253 0.000046 0.000027 df H 29.526256 29.815132 20.770899 0.000261 -0.000135 0.000022 df H 21.937111 19.345750 24.494946 -0.000019 0.000155 0.000084 df H 24.876488 20.978013 24.930200 0.000073 0.000088 -0.000081 df H 24.512485 18.760637 22.368061 -0.000155 0.000147 0.000013 df H 30.986722 21.572683 21.717614 -0.000036 0.000000 -0.000009 df H 32.233847 18.556901 22.657847 0.000062 0.000037 0.000029 df H 28.883986 19.081565 22.646268 0.000033 -0.000135 0.000106 df H 25.013794 8.451740 21.815672 -0.000114 -0.000047 0.000100 df H 26.687200 11.205815 22.852687 0.000071 -0.000037 -0.000157 df H 28.363776 8.306529 22.400622 -0.000023 0.000044 0.000089 df H 26.114801 7.094744 5.947518 -0.000029 -0.000062 -0.000053 df H 29.072954 8.433701 4.946177 0.000013 -0.000144 -0.000027 df H 26.217605 10.248706 4.719217 0.000175 0.000026 -0.000073 df H 30.294056 21.186396 4.855796 -0.000040 -0.000005 0.000024 df H 28.183674 18.574691 4.429512 0.000084 -0.000160 -0.000011 df H 31.509936 18.176306 3.847541 0.000129 0.000107 0.000032 df H 24.046645 14.903974 5.837264 0.000034 0.000001 -0.000014 df H 22.596537 16.749497 3.398952 0.000046 0.000106 0.000100 df H 23.670997 13.600352 2.716239 0.000135 0.000012 0.000089 df H 16.556130 4.711768 8.138485 0.000060 0.000039 -0.000027 df H 18.513764 1.939559 8.279452 0.000034 -0.000022 0.000019 df H 18.438843 3.805332 5.451705 0.000090 0.000044 -0.000023 df H 24.939428 5.386804 17.623554 0.000013 0.000034 0.000052 df H 23.756878 2.221733 17.314838 -0.000036 0.000061 0.000081 df H 23.541367 3.806812 20.300587 -0.000180 -0.000071 0.000048 df H 23.359459 14.276599 22.031215 -0.000006 0.000191 -0.000026 df H 22.280737 12.095309 24.412964 -0.000023 0.000008 0.000089 df H 21.269146 15.314822 24.498651 0.000063 -0.000098 0.000166 df binding energy -20.8163248Ha -566.44126eV -13062.702kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0465357Ha Electrostatic = 4.9859458Ha Exchange-correlation = 7.3370247Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986818Ha ===================== Total DFT-D energy = -18978.9987349Ha Total Energy Binding E Time Iter Ef -18978.998735Ha -20.8163248Ha 44.0m 15 Df binding energy extrapolated to T=0K -20.8163248 Ha -566.44126 eV Evaluating last optimization step: Predicted energy change = -0.000174 Ha Actual energy change = -0.000255 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.183980 10.401892 9.390575 2 S 7.150691 11.219423 11.426999 3 Au 8.841978 11.010314 4.588120 4 S 7.570724 11.156342 2.516148 5 Au 9.564045 12.796159 7.052366 6 Au 11.692364 14.071539 8.496932 7 Au 7.335175 13.476042 5.387344 8 Au 7.701308 8.164855 6.907528 9 Au 5.547505 9.390663 8.376420 10 Au 8.308126 5.797044 5.454670 11 Au 12.357319 11.793119 7.105154 12 Au 14.216710 10.505402 8.616112 13 Au 11.782912 14.028036 5.662952 14 Au 14.380608 10.420887 5.728223 15 Au 7.156661 11.098071 6.862202 16 S 3.974779 8.199432 9.752302 17 S 16.253638 9.674062 4.406978 18 Au 12.579274 8.771627 7.151827 19 Au 10.904272 11.009827 9.424404 20 S 11.826457 12.046719 11.416680 21 Au 11.595958 10.479033 4.726540 22 S 12.401308 11.555147 2.680609 23 Au 12.627341 6.332758 8.582757 24 S 11.572915 16.190688 4.604238 25 S 11.128573 16.084042 9.679719 26 Au 10.416716 6.837073 7.001289 27 S 14.541353 5.407158 9.725367 28 Au 12.781836 6.288219 5.753284 29 S 14.733947 5.242338 4.799817 30 S 16.230507 9.796939 9.728387 31 Au 8.297789 5.765149 8.305293 32 S 6.659497 4.371410 9.378265 33 S 6.811185 4.656998 3.947629 34 S 6.971977 15.448485 4.039219 35 Au 9.996991 8.322460 9.393169 36 S 10.033035 6.860991 11.330422 37 Au 9.738798 8.325100 4.657132 38 S 10.415577 7.194926 2.602589 39 Au 7.062695 13.479693 8.199039 40 Au 5.551363 9.370695 5.539338 41 S 3.767557 8.201529 4.405680 42 S 6.498991 15.675653 9.003598 43 Au 5.346642 6.305924 9.550654 44 Au 5.296021 6.441494 4.160336 45 Au 8.812170 15.841432 9.395528 46 Au 9.268650 15.819385 4.369069 47 Au 15.378936 7.609300 9.722168 48 Au 15.459936 7.471100 4.586575 49 Au 10.797519 5.188754 3.773808 50 S 11.149714 3.005002 4.581367 51 Au 10.883773 3.083462 6.900638 52 Au 10.564856 4.897197 10.147558 53 S 10.744559 2.742512 9.211178 54 Au 13.884445 12.906002 3.904343 55 S 15.736088 14.001610 4.866526 56 Au 15.520868 13.800964 7.190309 57 Au 13.712025 12.952557 10.355526 58 S 15.704230 13.868270 9.526557 59 Au 5.597550 11.741332 3.650691 60 S 3.476125 12.390878 4.440402 61 Au 3.621190 12.468783 6.777402 62 Au 5.342420 11.947124 10.114175 63 S 3.372720 12.734070 9.087698 64 Au 9.942058 9.909218 6.992860 65 C 3.516240 8.857100 2.709128 66 C 7.468218 4.879690 2.244537 67 C 4.247595 8.721667 11.494710 68 C 7.153548 4.031983 11.113631 69 C 2.078424 11.512284 9.550329 70 C 3.321284 14.158449 3.962339 71 C 7.363896 9.407213 1.987840 72 C 8.143135 12.704205 11.847263 73 C 5.701809 15.590879 10.656498 74 C 11.402400 15.793519 11.473494 75 C 12.164390 16.153807 2.863084 76 C 6.891603 14.915737 2.281772 77 C 11.008377 12.604232 2.111299 78 C 15.479005 15.800235 4.597820 79 C 15.573961 15.662695 9.901116 80 C 12.471420 10.681650 12.452574 81 C 16.228552 10.331825 11.483687 82 C 14.185312 5.021831 11.488055 83 C 14.413639 4.673784 3.084248 84 C 15.922051 10.122757 2.656292 85 C 12.083179 7.850502 2.200015 86 C 9.705626 2.043651 3.980586 87 C 12.424764 2.145679 9.653429 88 C 11.525009 7.270361 12.306231 89 H 3.017244 8.080601 2.115562 90 H 4.461566 9.142289 2.237894 91 H 2.869287 9.739473 2.794087 92 H 6.695898 4.541296 1.542565 93 H 8.369026 4.260695 2.144577 94 H 7.729943 5.924649 2.046903 95 H 5.309670 8.700474 11.760451 96 H 3.682353 8.036637 12.139453 97 H 3.865731 9.744480 11.605259 98 H 7.950169 3.277155 11.092299 99 H 6.275128 3.632716 11.636762 100 H 7.514427 4.934131 11.618368 101 H 1.952913 11.558164 10.639363 102 H 2.355561 10.498628 9.239624 103 H 1.146431 11.816995 9.057808 104 H 2.384969 14.533708 4.394586 105 H 3.269544 14.206068 2.867388 106 H 4.168036 14.748229 4.331943 107 H 7.003640 8.781508 2.813351 108 H 8.344087 9.041132 1.657776 109 H 6.655729 9.389664 1.149431 110 H 8.359866 13.313057 10.960196 111 H 9.088987 12.354278 12.279558 112 H 7.588336 13.292367 12.590231 113 H 6.176006 14.841854 11.297906 114 H 4.650169 15.323668 10.494698 115 H 5.772122 16.583906 11.119491 116 H 10.965244 16.637679 12.022265 117 H 12.486796 15.757304 11.639826 118 H 10.954129 14.850943 11.804440 119 H 11.839999 17.085735 2.382674 120 H 11.770484 15.291791 2.318664 121 H 13.259059 16.106364 2.877674 122 H 5.933276 14.404577 2.125640 123 H 7.707547 14.229823 2.029780 124 H 6.945513 15.815130 1.654737 125 H 11.379727 13.242938 1.299784 126 H 10.603770 13.209001 2.931406 127 H 10.225643 11.937009 1.732835 128 H 15.487423 15.978402 3.515397 129 H 16.323886 16.325345 5.061045 130 H 14.535033 16.140133 5.038014 131 H 14.639379 16.086605 9.516929 132 H 16.435921 16.161611 9.439423 133 H 15.624622 15.777488 10.991486 134 H 11.608619 10.237330 12.962167 135 H 13.164071 11.101086 13.192493 136 H 12.971448 9.927702 11.836668 137 H 16.397467 11.415772 11.492467 138 H 17.057417 9.819889 11.990016 139 H 15.284747 10.097529 11.983889 140 H 13.236730 4.472468 11.544356 141 H 14.122258 5.929862 12.093121 142 H 15.009464 4.395626 11.853899 143 H 13.819358 3.754377 3.147291 144 H 15.384745 4.462922 2.617404 145 H 13.873759 5.423381 2.497302 146 H 16.030924 11.211358 2.569576 147 H 14.914158 9.829303 2.343997 148 H 16.674340 9.618487 2.036031 149 H 12.724937 7.886843 3.088947 150 H 11.957573 8.863452 1.798648 151 H 12.526152 7.196996 1.437372 152 H 8.761127 2.493360 4.306701 153 H 9.797062 1.026370 4.381297 154 H 9.757416 2.013695 2.884918 155 H 13.197377 2.850574 9.325983 156 H 12.571598 1.175691 9.162618 157 H 12.457555 2.014478 10.742608 158 H 12.361293 7.554851 11.658417 159 H 11.790458 6.400562 12.918784 160 H 11.255147 8.104255 12.964128 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000136 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.204358 Norm of Displacement of Cartesian Coordinates: 0.287459 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 96 -18978.9987349 -0.0002548 0.001033 0.043644 Step 96 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.254820E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.103338E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.436438E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599661Ha -20.4172514Ha 1.49E-02 44.1m 1 Ef -18978.593010Ha -20.4106004Ha 1.16E-02 44.1m 2 Ef -18978.601022Ha -20.4186124Ha 2.53E-03 44.1m 3 Ef -18978.600322Ha -20.4179120Ha 1.24E-03 44.1m 4 Ef -18978.600212Ha -20.4178023Ha 8.48E-04 44.2m 5 Ef -18978.600170Ha -20.4177603Ha 5.60E-04 44.2m 6 Ef -18978.600168Ha -20.4177577Ha 9.01E-05 44.2m 7 Ef -18978.600187Ha -20.4177766Ha 3.95E-05 44.2m 8 Ef -18978.600191Ha -20.4177808Ha 1.83E-05 44.2m 9 Ef -18978.600192Ha -20.4177821Ha 1.09E-05 44.3m 10 Ef -18978.600193Ha -20.4177832Ha 6.38E-06 44.3m 11 Ef -18978.600194Ha -20.4177844Ha 2.30E-06 44.3m 12 Ef -18978.600195Ha -20.4177849Ha 9.88E-07 44.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17265Ha -4.698eV Energy of Lowest Unoccupied Molecular Orbital: -0.12074Ha -3.286eV 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 15.470023 19.651832 17.742305 0.000614 0.000098 -0.000077 df S 13.510500 21.199203 21.584455 -0.000602 0.000626 0.000024 df Au 16.715952 20.808935 8.672971 0.000587 -0.000361 -0.000335 df S 14.305656 21.063161 4.752939 -0.001198 0.000542 0.000124 df Au 18.077615 24.181161 13.325133 -0.003103 0.000599 0.002647 df Au 22.095825 26.595000 16.057462 0.003414 0.001600 0.002069 df Au 13.869385 25.471656 10.166980 -0.000242 0.002151 -0.000301 df Au 14.554808 15.429908 13.049859 0.001367 -0.001344 -0.000823 df Au 10.485778 17.746875 15.830407 -0.003362 -0.001980 0.000499 df Au 15.689371 10.957012 10.301883 -0.003005 -0.002225 -0.000005 df Au 23.358490 22.290479 13.423170 -0.000877 -0.000630 -0.000096 df Au 26.875553 19.849594 16.274907 -0.001562 -0.000244 -0.000233 df Au 22.272171 26.515848 10.704431 0.001649 -0.002473 -0.001127 df Au 27.188063 19.696110 10.830423 0.000616 -0.001062 -0.000443 df Au 13.521686 20.981277 12.967294 0.000361 0.000881 0.000396 df S 7.522683 15.492775 18.434658 0.000056 -0.000283 -0.000517 df S 30.731977 18.283337 8.344082 0.000193 -0.000196 -0.000547 df Au 23.768413 16.577029 13.510392 0.001827 0.001847 0.002539 df Au 20.607945 20.800650 17.809938 -0.000933 -0.000238 -0.000421 df S 22.352976 22.755183 21.570938 0.001144 -0.000813 -0.000580 df Au 21.920371 19.782741 8.935789 0.000323 0.000552 0.000198 df S 23.444550 21.827649 5.078933 0.000947 -0.000054 0.000328 df Au 23.855909 11.967114 16.217787 0.001739 0.000157 -0.000497 df S 21.873629 30.602390 8.692797 -0.000621 0.000579 0.000166 df S 21.025923 30.394002 18.295482 -0.001805 -0.000376 -0.001162 df Au 19.680493 12.918506 13.228174 -0.002505 -0.000600 0.002933 df S 27.477435 10.229500 18.380363 -0.000340 0.000098 0.001722 df Au 24.150617 11.886046 10.867740 -0.001400 0.000305 -0.000374 df S 27.838948 9.912876 9.062480 0.000347 -0.000381 -0.000397 df S 30.682715 18.522064 18.377639 -0.000407 0.000258 0.001588 df Au 15.676181 10.891166 15.693399 0.003140 0.002095 0.000409 df S 12.577504 8.246547 17.710520 0.000098 -0.000134 -0.000030 df S 12.856758 8.806781 7.449472 0.000216 0.000065 0.000139 df S 13.185527 29.192593 7.615159 0.000137 0.000003 0.000074 df Au 18.886203 15.724903 17.749768 -0.003338 0.000829 -0.000244 df S 18.946539 12.959673 21.406574 0.001545 0.000479 -0.000143 df Au 18.396260 15.729919 8.797292 -0.000069 0.000544 0.000554 df S 19.679866 13.590498 4.916722 -0.001017 0.000269 -0.000650 df Au 13.349038 25.475618 15.490871 0.000607 -0.001011 0.000786 df Au 10.488874 17.711687 10.466578 0.003186 0.001394 0.000925 df S 7.109884 15.506213 8.344733 0.000272 0.000321 -0.000280 df S 12.279455 29.620814 17.021485 0.000288 -0.000479 -0.000560 df Au 10.103008 11.906881 18.046249 -0.000012 0.000382 0.000495 df Au 9.999602 12.184400 7.858768 -0.000525 -0.000285 -0.000535 df Au 16.650597 29.937200 17.755868 -0.000043 0.000614 0.000458 df Au 17.523445 29.880427 8.257949 -0.000257 0.000244 0.000096 df Au 29.067523 14.388924 18.370535 0.001121 -0.000676 -0.002410 df Au 29.222202 14.122620 8.671575 -0.000331 0.000275 0.000602 df Au 20.398770 9.801721 7.137043 0.001206 -0.000092 0.000397 df S 21.055597 5.672148 8.657457 -0.000303 -0.000084 0.000163 df Au 20.566791 5.811659 13.043108 0.000025 -0.000064 -0.000202 df Au 19.960207 9.248302 19.175180 0.000477 -0.000007 0.000357 df S 20.312929 5.174482 17.412602 -0.000390 -0.000355 -0.000146 df Au 26.242880 24.390944 7.382364 -0.000442 -0.000173 -0.000972 df S 29.737792 26.480233 9.189877 -0.000223 0.000379 0.000261 df Au 29.334071 26.099595 13.582256 0.000498 -0.000940 0.000253 df Au 25.908922 24.474466 19.565721 -0.000764 0.002228 0.000396 df S 29.663226 26.222540 17.999700 -0.000426 -0.000889 -0.000064 df Au 10.580498 22.181878 6.891294 0.000629 0.000511 0.000335 df S 6.578190 23.424988 8.388835 -0.000359 -0.000193 -0.000596 df Au 6.862474 23.562136 12.803063 0.000219 -0.000133 0.000201 df Au 10.095621 22.577190 19.105332 -0.000026 -0.000863 0.000131 df S 6.377351 24.066927 17.165557 0.000336 0.000395 0.000065 df Au 18.789815 18.727610 13.215467 0.000881 -0.001642 -0.008033 df C 6.610855 16.754403 5.146151 0.000395 0.000111 0.000296 df C 14.102507 9.226154 4.233676 -0.000392 -0.000042 -0.000072 df C 8.051520 16.483907 21.723421 0.000369 -0.000101 -0.000097 df C 13.509338 7.592911 20.991712 -0.000220 0.000335 -0.000250 df C 3.935227 21.753397 18.029776 0.000145 -0.000743 0.000180 df C 6.294633 26.763130 7.481718 0.000130 -0.000013 0.000083 df C 13.898326 17.758361 3.771727 0.000033 -0.000015 -0.000073 df C 15.393366 23.998743 22.390407 0.000199 -0.000182 0.000357 df C 10.784932 29.457427 20.150665 0.000027 -0.000301 0.000120 df C 21.538863 29.842213 21.684480 -0.000338 -0.000016 -0.000132 df C 22.995194 30.521639 5.404033 0.000503 0.000190 -0.000126 df C 13.054928 28.169034 4.295382 0.000197 0.000006 0.000003 df C 20.812876 23.811637 4.001455 -0.000533 0.000266 -0.000616 df C 29.237877 29.875839 8.686700 -0.000332 0.000374 0.000089 df C 29.404628 29.613232 18.707067 0.000345 -0.000044 -0.000244 df C 23.574943 20.178239 23.530120 0.000109 -0.000311 0.000456 df C 30.677605 19.537497 21.693180 0.000050 0.000114 -0.000309 df C 26.805864 9.500234 21.713014 -0.000217 0.000298 -0.000154 df C 27.228852 8.846077 5.817350 -0.000116 0.000502 0.000099 df C 30.117327 19.134805 5.034929 0.000068 0.000155 0.000001 df C 22.828880 14.833551 4.157654 0.000123 -0.000301 0.000074 df C 18.321970 3.859586 7.522481 -0.000054 -0.000381 -0.000239 df C 23.492673 4.056794 18.244135 0.000088 -0.000049 -0.000105 df C 21.751784 13.729374 23.273965 -0.000151 -0.000200 0.000182 df H 5.662093 15.290100 4.024813 0.000035 -0.000018 -0.000183 df H 8.390193 17.298817 4.244338 -0.000092 -0.000086 -0.000005 df H 5.386337 18.418596 5.322139 -0.000079 -0.000077 -0.000096 df H 12.639449 8.599021 2.905006 0.000097 -0.000041 0.000075 df H 15.795318 8.042737 4.042732 0.000132 0.000059 -0.000010 df H 14.611587 11.197745 3.864259 0.000113 -0.000024 0.000046 df H 10.060624 16.448081 22.217014 -0.000038 -0.000122 0.000004 df H 6.987965 15.192545 22.949037 -0.000150 0.000111 0.000043 df H 7.327792 18.416576 21.930911 0.000000 0.000104 0.000041 df H 15.013960 6.166036 20.944364 0.000048 -0.000025 0.000120 df H 11.847717 6.835551 21.974861 0.000023 -0.000060 0.000092 df H 14.192328 9.294855 21.949218 0.000059 0.000012 -0.000020 df H 3.677873 21.849598 20.085080 -0.000121 0.000159 -0.000116 df H 4.469025 19.836423 17.455874 -0.000012 0.000060 -0.000149 df H 2.178124 22.319275 17.084295 -0.000042 0.000064 0.000052 df H 4.529826 27.482629 8.299685 0.000016 -0.000034 0.000042 df H 6.192124 26.848740 5.412252 -0.000041 -0.000032 0.000015 df H 7.901184 27.873885 8.171137 -0.000027 -0.000001 -0.000075 df H 13.224433 16.582240 5.339934 0.000010 -0.000078 0.000047 df H 15.743210 17.056444 3.137289 -0.000003 -0.000103 0.000231 df H 12.548029 17.724511 2.197807 0.000049 -0.000029 -0.000148 df H 15.806810 25.151823 20.716957 -0.000016 0.000043 -0.000001 df H 17.178049 23.330188 23.206530 -0.000061 0.000028 -0.000066 df H 14.343531 25.109299 23.793870 -0.000053 0.000047 -0.000104 df H 11.682669 28.039046 21.357769 0.000003 0.000043 -0.000083 df H 8.795196 28.957353 19.850935 -0.000028 0.000153 0.000005 df H 10.922368 31.333112 21.027069 -0.000088 0.000044 0.000153 df H 20.713485 31.437544 22.721892 0.000064 0.000038 0.000002 df H 23.588005 29.776481 22.001884 0.000024 0.000045 0.000043 df H 20.693601 28.059624 22.308860 0.000061 -0.000022 0.000027 df H 22.377980 32.277466 4.488196 -0.000174 -0.000126 -0.000021 df H 22.246082 28.891466 4.380683 -0.000134 0.000047 -0.000031 df H 25.062934 30.429719 5.432886 -0.000056 -0.000075 0.000039 df H 11.243339 27.205704 3.994955 -0.000005 -0.000105 0.000023 df H 14.596998 26.866646 3.838969 0.000064 0.000079 0.000007 df H 13.166846 29.863156 3.103804 -0.000135 0.000025 0.000008 df H 21.525211 25.051306 2.499880 -0.000099 0.000086 0.000172 df H 20.014831 24.923887 5.558094 -0.000052 0.000091 0.000203 df H 19.354465 22.550448 3.242844 0.000073 -0.000084 0.000315 df H 29.257446 30.217931 6.641958 0.000013 -0.000086 0.000013 df H 30.830885 30.872703 9.563911 0.000139 -0.000088 -0.000309 df H 27.451925 30.511560 9.519150 0.000077 -0.000010 0.000050 df H 27.633480 30.404672 17.981915 0.000029 -0.000058 0.000119 df H 31.027280 30.561566 17.830490 0.000073 -0.000082 -0.000042 df H 29.498011 29.831887 20.767297 0.000075 -0.000143 -0.000019 df H 21.945924 19.336106 24.493143 0.000028 0.000167 0.000079 df H 24.881784 20.973447 24.928522 0.000007 0.000057 -0.000097 df H 24.522144 18.754264 22.366605 -0.000135 0.000124 -0.000052 df H 30.999025 21.585606 21.706545 -0.000077 0.000003 0.000013 df H 32.241830 18.570647 22.653908 0.000113 0.000093 0.000035 df H 28.891342 19.101128 22.636275 -0.000043 -0.000047 0.000062 df H 25.007323 8.472483 21.818731 -0.000031 -0.000136 0.000002 df H 26.704146 11.212517 22.864003 0.000208 -0.000086 -0.000043 df H 28.357258 8.303157 22.394223 0.000035 0.000028 0.000006 df H 26.109624 7.106079 5.936655 -0.000051 -0.000075 -0.000024 df H 29.062467 8.452543 4.930374 -0.000007 -0.000218 0.000035 df H 26.200753 10.262731 4.716112 0.000109 -0.000038 0.000006 df H 30.331618 21.191116 4.872012 -0.000124 -0.000002 0.000027 df H 28.211180 18.589577 4.440589 0.000064 -0.000153 -0.000048 df H 31.535435 18.174702 3.864507 0.000038 0.000034 0.000013 df H 24.039330 14.908610 5.838860 -0.000037 0.000205 0.000036 df H 22.588618 16.747820 3.399838 0.000093 0.000159 0.000179 df H 23.669744 13.602056 2.716048 0.000074 0.000119 0.000047 df H 16.539133 4.714401 8.137754 0.000069 0.000079 -0.000069 df H 18.491342 1.938135 8.281595 0.000033 0.000123 0.000046 df H 18.420784 3.803774 5.452135 0.000090 0.000136 0.000005 df H 24.947932 5.392422 17.623117 -0.000088 -0.000029 0.000147 df H 23.772564 2.223530 17.317482 -0.000077 -0.000023 0.000069 df H 23.559821 3.810028 20.302527 -0.000112 -0.000099 0.000086 df H 23.340748 14.268852 22.062261 -0.000073 0.000154 0.000052 df H 22.246720 12.082612 24.429338 0.000062 -0.000004 -0.000148 df H 21.231848 15.305389 24.512609 0.000054 0.000007 -0.000019 df binding energy -20.8165197Ha -566.44656eV -13062.824kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0451327Ha Electrostatic = 4.9849086Ha Exchange-correlation = 7.3365170Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987348Ha ===================== Total DFT-D energy = -18978.9989298Ha Total Energy Binding E Time Iter Ef -18978.998930Ha -20.8165197Ha 44.4m 14 Df binding energy extrapolated to T=0K -20.8165197 Ha -566.44656 eV Evaluating last optimization step: Predicted energy change = -0.000136 Ha Actual energy change = -0.000195 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.186383 10.399302 9.388823 2 S 7.149449 11.218135 11.422002 3 Au 8.845701 11.011614 4.589539 4 S 7.570227 11.146145 2.515147 5 Au 9.566262 12.796120 7.051357 6 Au 11.692607 14.073468 8.497243 7 Au 7.339362 13.479020 5.380134 8 Au 7.702073 8.165156 6.905688 9 Au 5.548835 9.391242 8.377091 10 Au 8.302457 5.798201 5.451522 11 Au 12.360781 11.795614 7.103236 12 Au 14.221930 10.503953 8.612310 13 Au 11.785925 14.031582 5.664541 14 Au 14.387303 10.422732 5.731213 15 Au 7.155368 11.102814 6.861996 16 S 3.980833 8.198423 9.755201 17 S 16.262662 9.675125 4.415498 18 Au 12.577702 8.772186 7.149392 19 Au 10.905255 11.007230 9.424613 20 S 11.828685 12.041524 11.414849 21 Au 11.599761 10.468576 4.728616 22 S 12.406322 11.550694 2.687655 23 Au 12.624003 6.332724 8.582083 24 S 11.575026 16.194087 4.600030 25 S 11.126439 16.083813 9.681552 26 Au 10.414469 6.836179 7.000048 27 S 14.540433 5.413218 9.726469 28 Au 12.779956 6.289824 5.750960 29 S 14.731737 5.245668 4.795658 30 S 16.236594 9.801454 9.725028 31 Au 8.295478 5.763357 8.304589 32 S 6.655728 4.363885 9.372004 33 S 6.803503 4.660348 3.942091 34 S 6.977481 15.448055 4.029769 35 Au 9.994148 8.321260 9.392773 36 S 10.026077 6.857963 11.327871 37 Au 9.734881 8.323915 4.655326 38 S 10.414137 7.191782 2.601817 39 Au 7.064007 13.481117 8.197416 40 Au 5.550473 9.372621 5.538674 41 S 3.762388 8.205535 4.415843 42 S 6.498008 15.674660 9.007382 43 Au 5.346282 6.300850 9.549664 44 Au 5.291561 6.447707 4.158681 45 Au 8.811117 15.842084 9.396000 46 Au 9.273008 15.812041 4.369918 47 Au 15.381871 7.614291 9.721268 48 Au 15.463723 7.473369 4.588800 49 Au 10.794564 5.186847 3.776761 50 S 11.142142 3.001572 4.581329 51 Au 10.883477 3.075398 6.902115 52 Au 10.562487 4.893991 10.147068 53 S 10.749139 2.738218 9.214352 54 Au 13.887134 12.907132 3.906579 55 S 15.736562 14.012736 4.863074 56 Au 15.522922 13.811311 7.187420 57 Au 13.710411 12.951330 10.353733 58 S 15.697103 13.876371 9.525031 59 Au 5.598959 11.738145 3.646716 60 S 3.481028 12.395970 4.439180 61 Au 3.631465 12.468545 6.775089 62 Au 5.342373 11.947334 10.110106 63 S 3.374749 12.735669 9.083621 64 Au 9.943142 9.910225 6.993324 65 C 3.498314 8.866048 2.723226 66 C 7.462725 4.882271 2.240365 67 C 4.260681 8.722908 11.495539 68 C 7.148834 4.017996 11.108335 69 C 2.082432 11.511402 9.540947 70 C 3.330976 14.162439 3.959155 71 C 7.354677 9.397320 1.995912 72 C 8.145819 12.699588 11.848493 73 C 5.707140 15.588199 10.663273 74 C 11.397876 15.791819 11.474933 75 C 12.168533 16.151356 2.859691 76 C 6.908370 14.906411 2.273018 77 C 11.013699 12.600576 2.117479 78 C 15.472018 15.809613 4.596803 79 C 15.560259 15.670647 9.899354 80 C 12.475323 10.677864 12.451604 81 C 16.233889 10.338798 11.479537 82 C 14.185052 5.027307 11.490032 83 C 14.408888 4.681142 3.078409 84 C 15.937403 10.125703 2.664370 85 C 12.080523 7.849577 2.200136 86 C 9.695569 2.042405 3.980725 87 C 12.431787 2.146763 9.654380 88 C 11.510548 7.265272 12.316052 89 H 2.996250 8.091173 2.129839 90 H 4.439899 9.154140 2.246007 91 H 2.850327 9.746701 2.816355 92 H 6.688508 4.550406 1.537263 93 H 8.358522 4.256033 2.139322 94 H 7.732119 5.925591 2.044878 95 H 5.323853 8.703949 11.756737 96 H 3.697872 8.039548 12.144107 97 H 3.877701 9.745633 11.605338 98 H 7.945046 3.262926 11.083280 99 H 6.269542 3.617218 11.628596 100 H 7.510257 4.918625 11.615026 101 H 1.946247 11.562309 10.628566 102 H 2.364906 10.496983 9.237251 103 H 1.152613 11.810852 9.040619 104 H 2.397081 14.543181 4.392004 105 H 3.276731 14.207742 2.864040 106 H 4.181127 14.750225 4.323980 107 H 6.998069 8.774944 2.825772 108 H 8.330948 9.025881 1.660182 109 H 6.640131 9.379408 1.163029 110 H 8.364604 13.309771 10.962942 111 H 9.090232 12.345804 12.280367 112 H 7.590270 13.287269 12.591174 113 H 6.182202 14.837624 11.302044 114 H 4.654217 15.323571 10.504662 115 H 5.779868 16.580769 11.127046 116 H 10.961104 16.636032 12.023907 117 H 12.482235 15.757035 11.642896 118 H 10.950582 14.848514 11.805340 119 H 11.841917 17.080500 2.375051 120 H 11.772119 15.288705 2.318158 121 H 13.262734 16.102714 2.874959 122 H 5.949719 14.396638 2.114039 123 H 7.724398 14.217217 2.031495 124 H 6.967595 15.802901 1.642462 125 H 11.390651 13.256580 1.322880 126 H 10.591393 13.189153 2.941217 127 H 10.241942 11.933183 1.716039 128 H 15.482374 15.990640 3.514773 129 H 16.315002 16.337131 5.061004 130 H 14.526933 16.146022 5.037317 131 H 14.623008 16.089460 9.515619 132 H 16.418929 16.172484 9.435489 133 H 15.609675 15.786355 10.989580 134 H 11.613283 10.232227 12.961213 135 H 13.166873 11.098670 13.191606 136 H 12.976560 9.924329 11.835898 137 H 16.403978 11.422611 11.486609 138 H 17.061642 9.827163 11.987932 139 H 15.288640 10.107881 11.978601 140 H 13.233306 4.483445 11.545975 141 H 14.131225 5.933409 12.099109 142 H 15.006015 4.393841 11.850512 143 H 13.816618 3.760375 3.141543 144 H 15.379195 4.472893 2.609042 145 H 13.864842 5.430803 2.495659 146 H 16.050801 11.213856 2.578158 147 H 14.928714 9.837181 2.349858 148 H 16.687834 9.617638 2.045009 149 H 12.721066 7.889296 3.089792 150 H 11.953382 8.862565 1.799117 151 H 12.525489 7.197898 1.437271 152 H 8.752132 2.494753 4.306314 153 H 9.785197 1.025617 4.382431 154 H 9.747859 2.012871 2.885146 155 H 13.201877 2.853547 9.325752 156 H 12.579899 1.176641 9.164017 157 H 12.467320 2.016180 10.743635 158 H 12.351392 7.550751 11.674846 159 H 11.772457 6.393843 12.927449 160 H 11.235410 8.099263 12.971514 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000113 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.197579 Norm of Displacement of Cartesian Coordinates: 0.300054 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 97 -18978.9989298 -0.0001949 0.001019 0.056708 Step 97 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.194904E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.101881E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.567080E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599647Ha -20.4172372Ha 1.49E-02 44.5m 1 Ef -18978.593090Ha -20.4106795Ha 1.16E-02 44.5m 2 Ef -18978.601095Ha -20.4186849Ha 2.53E-03 44.5m 3 Ef -18978.600396Ha -20.4179858Ha 1.24E-03 44.5m 4 Ef -18978.600289Ha -20.4178785Ha 8.52E-04 44.6m 5 Ef -18978.600246Ha -20.4178363Ha 5.64E-04 44.6m 6 Ef -18978.600244Ha -20.4178336Ha 8.99E-05 44.6m 7 Ef -18978.600263Ha -20.4178527Ha 3.92E-05 44.6m 8 Ef -18978.600267Ha -20.4178567Ha 1.80E-05 44.6m 9 Ef -18978.600268Ha -20.4178579Ha 1.08E-05 44.7m 10 Ef -18978.600269Ha -20.4178594Ha 5.25E-06 44.7m 11 Ef -18978.600271Ha -20.4178605Ha 2.10E-06 44.7m 12 Ef -18978.600271Ha -20.4178610Ha 9.29E-07 44.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17258Ha -4.696eV Energy of Lowest Unoccupied Molecular Orbital: -0.12065Ha -3.283eV 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 15.474496 19.646927 17.739897 0.000786 -0.000141 0.000049 df S 13.510057 21.197582 21.575794 -0.000667 0.000515 -0.000159 df Au 16.723095 20.810600 8.676052 0.000796 -0.000234 -0.000148 df S 14.306882 21.041165 4.752318 -0.001283 -0.000049 -0.000090 df Au 18.082555 24.180612 13.324892 -0.002969 0.000485 0.002704 df Au 22.096872 26.599855 16.058324 0.003393 0.001765 0.002084 df Au 13.875108 25.475374 10.158411 -0.000246 0.002480 -0.000638 df Au 14.557821 15.430418 13.047762 0.001518 -0.001612 -0.000848 df Au 10.489216 17.745661 15.832793 -0.003525 -0.002083 0.000713 df Au 15.681257 10.960283 10.297692 -0.003019 -0.002106 0.000059 df Au 23.365667 22.294654 13.422004 -0.000741 -0.000507 -0.000231 df Au 26.887676 19.850504 16.269450 -0.001282 -0.000270 -0.000347 df Au 22.278991 26.521632 10.710382 0.001666 -0.002639 -0.000907 df Au 27.202921 19.701959 10.839485 0.000828 -0.001064 -0.000294 df Au 13.520907 20.989981 12.967788 0.000309 0.001492 0.000539 df S 7.532247 15.488308 18.439572 0.000139 -0.000244 -0.000386 df S 30.751463 18.286420 8.365544 0.000131 -0.000133 -0.000496 df Au 23.767051 16.579463 13.506827 0.001559 0.001781 0.002420 df Au 20.613414 20.796836 17.811708 -0.000847 -0.000164 -0.000107 df S 22.359770 22.745122 21.569478 0.001107 -0.000869 -0.000778 df Au 21.927953 19.765305 8.940708 0.000152 0.000270 -0.000039 df S 23.451481 21.821597 5.093557 0.000826 -0.000195 0.000440 df Au 23.850527 11.967191 16.216762 0.001737 0.000091 -0.000513 df S 21.876946 30.605610 8.688574 -0.000921 0.000826 -0.000102 df S 21.022320 30.395999 18.297424 -0.001943 -0.000431 -0.001093 df Au 19.678266 12.917824 13.226018 -0.002400 -0.000627 0.002934 df S 27.475223 10.242521 18.382575 -0.000302 -0.000005 0.001535 df Au 24.149135 11.890917 10.864467 -0.001389 0.000390 -0.000443 df S 27.836919 9.920475 9.056860 0.000332 -0.000319 -0.000234 df S 30.695212 18.530737 18.373073 -0.000490 0.000373 0.001491 df Au 15.674218 10.885966 15.689798 0.003195 0.002202 0.000409 df S 12.571992 8.231497 17.695138 -0.000055 -0.000197 -0.000269 df S 12.844440 8.815240 7.441546 0.000120 -0.000101 -0.000095 df S 13.195057 29.188016 7.598291 0.000274 0.000173 0.000491 df Au 18.882024 15.722988 17.750051 -0.003646 0.001080 -0.000255 df S 18.933815 12.952108 21.401889 0.001701 0.000528 -0.000243 df Au 18.394173 15.728388 8.795078 -0.000020 0.000629 0.000495 df S 19.684048 13.587086 4.916675 -0.000746 0.000290 -0.000568 df Au 13.349494 25.478549 15.486362 0.000559 -0.001362 0.000662 df Au 10.486783 17.718012 10.468770 0.002795 0.001194 0.000567 df S 7.100171 15.513974 8.368584 0.000512 0.000562 -0.000139 df S 12.277442 29.620515 17.026747 0.000177 -0.000531 -0.000367 df Au 10.103722 11.896121 18.041738 -0.000116 0.000296 0.000242 df Au 9.992038 12.196906 7.859732 -0.000478 -0.000218 -0.000499 df Au 16.648427 29.939620 17.756424 -0.000013 0.000672 0.000438 df Au 17.532314 29.859391 8.256992 -0.000160 -0.000156 0.000295 df Au 29.070853 14.400435 18.368380 0.001145 -0.000594 -0.002438 df Au 29.230433 14.128372 8.678988 -0.000280 0.000356 0.000646 df Au 20.396239 9.798535 7.138542 0.001212 -0.000148 0.000376 df S 21.043624 5.668522 8.659333 -0.000265 0.000060 0.000034 df Au 20.566580 5.801482 13.047392 0.000047 -0.000165 -0.000158 df Au 19.955158 9.241375 19.174677 0.000303 -0.000069 0.000330 df S 20.322073 5.167071 17.418827 -0.000292 -0.000263 0.000027 df Au 26.246955 24.394114 7.390829 -0.000485 -0.000090 -0.000966 df S 29.742979 26.495364 9.183996 -0.000196 0.000561 0.000093 df Au 29.342528 26.119170 13.577436 0.000607 -0.000704 0.000107 df Au 25.908823 24.473003 19.562062 -0.000822 0.002083 0.000454 df S 29.654493 26.239365 17.997390 -0.000599 -0.000979 0.000059 df Au 10.581659 22.174010 6.880919 0.000540 0.000252 0.000089 df S 6.586328 23.431726 8.386132 -0.000302 0.000084 -0.000289 df Au 6.876636 23.565166 12.798183 0.000239 -0.000390 0.000253 df Au 10.095644 22.581273 19.099059 -0.000167 -0.000896 -0.000009 df S 6.381208 24.075366 17.157948 0.000212 0.000341 0.000053 df Au 18.793777 18.729777 13.217782 0.001193 -0.001475 -0.008042 df C 6.564801 16.768918 5.178534 0.000280 0.000140 0.000297 df C 14.094547 9.234623 4.228340 -0.000236 0.000022 0.000068 df C 8.062765 16.485296 21.725877 0.000410 -0.000198 -0.000043 df C 13.502429 7.555799 20.975720 -0.000099 0.000091 0.000495 df C 3.940502 21.759440 18.011181 0.000651 -0.000476 -0.000053 df C 6.306924 26.767403 7.473414 0.000073 -0.000199 0.000312 df C 13.881726 17.738935 3.781741 -0.000043 0.000410 0.000007 df C 15.396884 23.993775 22.389526 0.000406 -0.000024 0.000550 df C 10.793122 29.461952 20.160514 0.000277 -0.000228 0.000200 df C 21.537745 29.842457 21.685091 -0.000486 -0.000058 -0.000232 df C 23.001043 30.517451 5.401321 0.001007 0.000132 0.000061 df C 13.073997 28.152179 4.279371 0.000375 -0.000086 -0.000451 df C 20.822106 23.805212 4.011001 -0.000091 0.000423 -0.000579 df C 29.228835 29.887736 8.686287 -0.000500 -0.000094 0.000129 df C 29.380902 29.630000 18.702331 0.000691 0.000080 -0.000104 df C 23.588190 20.163594 23.517670 0.000040 -0.000034 0.000435 df C 30.689615 19.545377 21.689156 0.000065 -0.000059 -0.000196 df C 26.804700 9.511362 21.716856 -0.000392 0.000291 0.000103 df C 27.225911 8.858113 5.808784 -0.000072 0.000355 -0.000218 df C 30.147563 19.143977 5.056332 0.000252 0.000089 0.000150 df C 22.829695 14.833266 4.153331 0.000112 -0.000426 0.000025 df C 18.305326 3.859246 7.528190 -0.000152 -0.000567 -0.000232 df C 23.504943 4.057079 18.247013 0.000093 0.000068 -0.000147 df C 21.726208 13.717052 23.290903 -0.000202 -0.000221 0.000509 df H 5.607839 15.304968 4.063670 -0.000020 -0.000013 -0.000154 df H 8.333485 17.320958 4.259568 -0.000029 -0.000078 -0.000070 df H 5.337733 18.428809 5.374532 -0.000089 -0.000085 -0.000058 df H 12.627066 8.621777 2.897391 0.000042 -0.000014 0.000029 df H 15.776483 8.036148 4.034622 0.000058 -0.000012 -0.000000 df H 14.618386 11.203057 3.863656 0.000091 -0.000062 0.000063 df H 10.072806 16.460059 22.216202 -0.000054 -0.000017 -0.000022 df H 7.005459 15.192917 22.955581 -0.000185 0.000182 0.000024 df H 7.330857 18.415448 21.929696 -0.000039 0.000123 0.000013 df H 15.003931 6.126326 20.915910 0.000058 0.000023 0.000015 df H 11.837897 6.795671 21.951155 0.000013 -0.000026 -0.000003 df H 14.188845 9.250802 21.942390 0.000054 -0.000002 -0.000098 df H 3.662552 21.863198 20.063684 -0.000267 0.000193 -0.000084 df H 4.484766 19.840561 17.452182 0.000026 -0.000039 -0.000108 df H 2.188893 22.313963 17.048401 -0.000174 0.000072 0.000064 df H 4.545966 27.495293 8.292643 -0.000026 0.000057 -0.000044 df H 6.199266 26.848384 5.403698 -0.000060 -0.000008 -0.000059 df H 7.918553 27.876232 8.154068 0.000009 -0.000021 -0.000171 df H 13.214259 16.566601 5.355652 0.000008 -0.000073 0.000046 df H 15.718628 17.028729 3.133222 -0.000016 -0.000092 0.000167 df H 12.518518 17.709052 2.219226 0.000062 0.000059 -0.000051 df H 15.811779 25.149025 20.718182 -0.000049 0.000000 0.000040 df H 17.180266 23.320860 23.204717 -0.000052 0.000010 -0.000126 df H 14.345999 25.102450 23.793623 -0.000109 0.000056 -0.000148 df H 11.690228 28.042453 21.366791 -0.000037 0.000022 -0.000066 df H 8.800867 28.967271 19.867143 -0.000099 0.000167 -0.000020 df H 10.938403 31.338947 21.032637 -0.000095 0.000069 0.000058 df H 20.712433 31.436710 22.724211 0.000163 0.000089 -0.000018 df H 23.587348 29.780644 22.001453 0.000061 0.000118 0.000076 df H 20.696145 28.057989 22.309238 0.000094 -0.000079 0.000014 df H 22.379579 32.268841 4.479129 -0.000367 -0.000154 -0.000137 df H 22.251362 28.885170 4.382069 -0.000238 0.000146 -0.000082 df H 25.068265 30.426926 5.431033 -0.000176 -0.000110 0.000091 df H 11.258071 27.197914 3.976404 -0.000029 -0.000073 0.000041 df H 14.610552 26.839555 3.835719 -0.000036 0.000049 0.000080 df H 13.198902 29.842018 3.083241 -0.000163 0.000001 0.000073 df H 21.549678 25.082572 2.549326 -0.000196 0.000089 0.000220 df H 19.982487 24.880008 5.572743 -0.000219 0.000188 0.000323 df H 19.389463 22.547669 3.196252 -0.000091 -0.000215 0.000142 df H 29.248847 30.237122 6.642542 0.000077 0.000045 -0.000027 df H 30.816871 30.890457 9.566471 0.000178 -0.000046 -0.000286 df H 27.440747 30.515485 9.520506 0.000073 -0.000004 0.000130 df H 27.604855 30.410737 17.976742 -0.000043 -0.000052 0.000107 df H 30.997014 30.583864 17.820781 -0.000065 -0.000205 -0.000102 df H 29.473184 29.853128 20.761943 -0.000031 -0.000103 -0.000063 df H 21.962129 19.313587 24.478781 0.000063 0.000119 0.000062 df H 24.894644 20.955081 24.918492 -0.000006 0.000003 -0.000102 df H 24.537220 18.744567 22.348723 -0.000071 0.000040 -0.000095 df H 31.017390 21.592577 21.702807 -0.000083 0.000014 0.000021 df H 32.249436 18.573647 22.651722 0.000123 0.000120 0.000020 df H 28.900015 19.116481 22.628921 -0.000058 0.000015 -0.000001 df H 25.001188 8.492689 21.821073 0.000082 -0.000127 -0.000073 df H 26.715215 11.220757 22.873981 0.000241 -0.000052 0.000090 df H 28.350632 8.303001 22.390389 0.000070 -0.000001 -0.000049 df H 26.114733 7.113068 5.928363 -0.000075 -0.000032 0.000005 df H 29.059483 8.475690 4.917502 -0.000010 -0.000224 0.000081 df H 26.186800 10.272377 4.714912 0.000064 -0.000041 0.000046 df H 30.375144 21.199010 4.895407 -0.000187 0.000017 0.000021 df H 28.238203 18.612937 4.459282 0.000025 -0.000118 -0.000083 df H 31.559424 18.174943 3.885766 -0.000031 -0.000007 -0.000008 df H 24.042093 14.911846 5.833051 -0.000077 0.000287 0.000087 df H 22.585299 16.747056 3.395593 0.000097 0.000150 0.000187 df H 23.669414 13.603678 2.709627 0.000001 0.000180 0.000006 df H 16.524227 4.719315 8.141232 0.000067 0.000088 -0.000103 df H 18.471070 1.939383 8.291576 0.000033 0.000196 0.000045 df H 18.404615 3.799233 5.457992 0.000093 0.000147 0.000010 df H 24.956925 5.395500 17.625192 -0.000150 -0.000093 0.000203 df H 23.786714 2.224380 17.319403 -0.000107 -0.000093 0.000028 df H 23.575523 3.809671 20.305272 -0.000067 -0.000120 0.000099 df H 23.324565 14.255080 22.091269 -0.000079 0.000094 0.000111 df H 22.211932 12.067949 24.446694 0.000132 -0.000043 -0.000282 df H 21.197444 15.293954 24.524557 -0.000005 0.000077 -0.000129 df binding energy -20.8166762Ha -566.45082eV -13062.922kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0307223Ha Electrostatic = 4.9708694Ha Exchange-correlation = 7.3360696Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988152Ha ===================== Total DFT-D energy = -18978.9990863Ha Total Energy Binding E Time Iter Ef -18978.999086Ha -20.8166762Ha 44.8m 14 Df binding energy extrapolated to T=0K -20.8166762 Ha -566.45082 eV Evaluating last optimization step: Predicted energy change = -0.000113 Ha Actual energy change = -0.000156 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.188750 10.396706 9.387549 2 S 7.149214 11.217277 11.417418 3 Au 8.849481 11.012495 4.591169 4 S 7.570876 11.134505 2.514819 5 Au 9.568876 12.795829 7.051229 6 Au 11.693161 14.076037 8.497699 7 Au 7.342391 13.480988 5.375600 8 Au 7.703667 8.165425 6.904579 9 Au 5.550654 9.390599 8.378353 10 Au 8.298164 5.799932 5.449304 11 Au 12.364579 11.797823 7.102618 12 Au 14.228345 10.504434 8.609422 13 Au 11.789534 14.034643 5.667690 14 Au 14.395166 10.425828 5.736009 15 Au 7.154956 11.107419 6.862258 16 S 3.985893 8.196060 9.757801 17 S 16.272974 9.676757 4.426855 18 Au 12.576982 8.773474 7.147505 19 Au 10.908149 11.005212 9.425550 20 S 11.832280 12.036200 11.414076 21 Au 11.603773 10.459349 4.731219 22 S 12.409989 11.547492 2.695395 23 Au 12.621155 6.332765 8.581541 24 S 11.576781 16.195791 4.597795 25 S 11.124533 16.084870 9.682580 26 Au 10.413290 6.835818 6.998907 27 S 14.539262 5.420109 9.727640 28 Au 12.779172 6.292402 5.749228 29 S 14.730663 5.249689 4.792684 30 S 16.243207 9.806044 9.722612 31 Au 8.294439 5.760605 8.302684 32 S 6.652811 4.355921 9.363864 33 S 6.796985 4.664824 3.937897 34 S 6.982523 15.445633 4.020842 35 Au 9.991937 8.320247 9.392923 36 S 10.019344 6.853960 11.325392 37 Au 9.733777 8.323105 4.654155 38 S 10.416350 7.189976 2.601792 39 Au 7.064248 13.482668 8.195030 40 Au 5.549366 9.375968 5.539835 41 S 3.757249 8.209642 4.428464 42 S 6.496942 15.674502 9.010167 43 Au 5.346660 6.295156 9.547276 44 Au 5.287559 6.454325 4.159191 45 Au 8.809968 15.843364 9.396295 46 Au 9.277701 15.800909 4.369412 47 Au 15.383633 7.620382 9.720128 48 Au 15.468079 7.476412 4.592723 49 Au 10.793225 5.185161 3.777554 50 S 11.135807 2.999653 4.582322 51 Au 10.883365 3.070012 6.904383 52 Au 10.559815 4.890325 10.146802 53 S 10.753978 2.734296 9.217646 54 Au 13.889290 12.908809 3.911059 55 S 15.739307 14.020743 4.859961 56 Au 15.527397 13.821669 7.184870 57 Au 13.710358 12.950556 10.351797 58 S 15.692482 13.885274 9.523809 59 Au 5.599573 11.733981 3.641226 60 S 3.485334 12.399536 4.437750 61 Au 3.638959 12.470149 6.772507 62 Au 5.342384 11.949495 10.106787 63 S 3.376790 12.740135 9.079595 64 Au 9.945239 9.911371 6.994549 65 C 3.473943 8.873730 2.740362 66 C 7.458513 4.886752 2.237541 67 C 4.266632 8.723643 11.496839 68 C 7.145177 3.998357 11.099873 69 C 2.085224 11.514600 9.531106 70 C 3.337481 14.164700 3.954760 71 C 7.345893 9.387040 2.001211 72 C 8.147680 12.696959 11.848027 73 C 5.711474 15.590593 10.668484 74 C 11.397284 15.791948 11.475256 75 C 12.171628 16.149139 2.858256 76 C 6.918461 14.897491 2.264546 77 C 11.018584 12.597175 2.122531 78 C 15.467233 15.815909 4.596585 79 C 15.547704 15.679521 9.896847 80 C 12.482333 10.670114 12.445015 81 C 16.240245 10.342968 11.477407 82 C 14.184436 5.033196 11.492065 83 C 14.407331 4.687511 3.073876 84 C 15.953403 10.130557 2.675696 85 C 12.080955 7.849426 2.197848 86 C 9.686761 2.042225 3.983747 87 C 12.438280 2.146914 9.655903 88 C 11.497014 7.258751 12.325015 89 H 2.967541 8.099040 2.150401 90 H 4.409890 9.165856 2.254066 91 H 2.824607 9.752106 2.844080 92 H 6.681955 4.562448 1.533233 93 H 8.348555 4.252547 2.135030 94 H 7.735717 5.928403 2.044559 95 H 5.330299 8.710288 11.756308 96 H 3.707129 8.039745 12.147570 97 H 3.879323 9.745035 11.604695 98 H 7.939738 3.241912 11.068223 99 H 6.264346 3.596114 11.616051 100 H 7.508413 4.895314 11.611413 101 H 1.938139 11.569506 10.617244 102 H 2.373236 10.499173 9.235297 103 H 1.158312 11.808041 9.021625 104 H 2.405622 14.549882 4.388278 105 H 3.280511 14.207553 2.859514 106 H 4.190318 14.751466 4.314947 107 H 6.992684 8.766668 2.834089 108 H 8.317940 9.011216 1.658030 109 H 6.624515 9.371227 1.174364 110 H 8.367233 13.308291 10.963590 111 H 9.091405 12.340868 12.279407 112 H 7.591576 13.283645 12.591043 113 H 6.186202 14.839427 11.306819 114 H 4.657218 15.328820 10.513239 115 H 5.788354 16.583856 11.129992 116 H 10.960548 16.635590 12.025135 117 H 12.481887 15.759238 11.642668 118 H 10.951928 14.847648 11.805541 119 H 11.842763 17.075935 2.370253 120 H 11.774914 15.285374 2.318891 121 H 13.265555 16.101236 2.873979 122 H 5.957515 14.392516 2.104222 123 H 7.731571 14.202881 2.029775 124 H 6.984558 15.791716 1.631581 125 H 11.403598 13.273125 1.349045 126 H 10.574277 13.165933 2.948968 127 H 10.260462 11.931712 1.691384 128 H 15.477823 16.000796 3.515082 129 H 16.307586 16.346526 5.062359 130 H 14.521018 16.148099 5.038035 131 H 14.607860 16.092669 9.512882 132 H 16.402913 16.184284 9.430351 133 H 15.596537 15.797595 10.986747 134 H 11.621858 10.220310 12.953613 135 H 13.173678 11.088951 13.186298 136 H 12.984538 9.919198 11.826435 137 H 16.413696 11.426300 11.484631 138 H 17.065667 9.828751 11.986775 139 H 15.293229 10.116006 11.974709 140 H 13.230059 4.494137 11.547215 141 H 14.137083 5.937769 12.104389 142 H 15.002508 4.393759 11.848483 143 H 13.819321 3.764074 3.137155 144 H 15.377616 4.485142 2.602230 145 H 13.857458 5.435908 2.495024 146 H 16.073834 11.218033 2.590538 147 H 14.943013 9.849542 2.359750 148 H 16.700528 9.617766 2.056259 149 H 12.722527 7.891009 3.086718 150 H 11.951626 8.862160 1.796870 151 H 12.525314 7.198756 1.433873 152 H 8.744244 2.497354 4.308154 153 H 9.774469 1.026277 4.387713 154 H 9.739303 2.010468 2.888245 155 H 13.206636 2.855175 9.326850 156 H 12.587387 1.177091 9.165033 157 H 12.475630 2.015991 10.745087 158 H 12.342828 7.543463 11.690196 159 H 11.754048 6.386084 12.936634 160 H 11.217205 8.093212 12.977837 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.870E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.163332 Norm of Displacement of Cartesian Coordinates: 0.255406 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 98 -18978.9990863 -0.0001565 0.000690 0.051672 Step 98 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.156487E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.689898E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.516716E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599871Ha -20.4174605Ha 1.48E-02 44.9m 1 Ef -18978.593080Ha -20.4106700Ha 1.16E-02 44.9m 2 Ef -18978.601067Ha -20.4186569Ha 2.53E-03 44.9m 3 Ef -18978.600374Ha -20.4179635Ha 1.23E-03 45.0m 4 Ef -18978.600268Ha -20.4178583Ha 8.53E-04 45.0m 5 Ef -18978.600228Ha -20.4178176Ha 5.73E-04 45.0m 6 Ef -18978.600225Ha -20.4178149Ha 8.95E-05 45.0m 7 Ef -18978.600244Ha -20.4178339Ha 3.94E-05 45.0m 8 Ef -18978.600248Ha -20.4178381Ha 1.83E-05 45.1m 9 Ef -18978.600249Ha -20.4178394Ha 1.09E-05 45.1m 10 Ef -18978.600250Ha -20.4178404Ha 6.51E-06 45.1m 11 Ef -18978.600252Ha -20.4178416Ha 2.35E-06 45.1m 12 Ef -18978.600252Ha -20.4178422Ha 1.00E-06 45.1m 13 Ef -18978.600252Ha -20.4178423Ha 6.29E-07 45.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17248Ha -4.693eV Energy of Lowest Unoccupied Molecular Orbital: -0.12054Ha -3.280eV 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 15.479315 19.644002 17.738650 0.000716 -0.000252 0.000171 df S 13.512263 21.199597 21.568154 -0.000485 0.000323 -0.000183 df Au 16.730960 20.811469 8.679940 0.000959 -0.000104 -0.000032 df S 14.312455 21.023039 4.753615 -0.001147 -0.000493 -0.000161 df Au 18.087792 24.179620 13.325785 -0.002900 0.000388 0.002740 df Au 22.098089 26.603977 16.059103 0.003354 0.001855 0.002010 df Au 13.879605 25.476990 10.155291 -0.000241 0.002590 -0.000570 df Au 14.561903 15.431339 13.047223 0.001640 -0.001872 -0.000828 df Au 10.493691 17.744497 15.833691 -0.003585 -0.002186 0.000694 df Au 15.677070 10.962591 10.296293 -0.003021 -0.002021 0.000213 df Au 23.372607 22.298281 13.422432 -0.000613 -0.000410 -0.000253 df Au 26.899062 19.853856 16.265256 -0.001079 -0.000248 -0.000544 df Au 22.284670 26.525380 10.716502 0.001691 -0.002708 -0.000701 df Au 27.216443 19.707944 10.848944 0.000992 -0.001035 -0.000131 df Au 13.522371 20.997560 12.968785 0.000272 0.002133 0.000612 df S 7.540650 15.486514 18.444338 0.000217 -0.000212 -0.000186 df S 30.768895 18.289676 8.385801 0.000124 -0.000095 -0.000397 df Au 23.767127 16.582162 13.504659 0.001338 0.001746 0.002284 df Au 20.622219 20.794401 17.813755 -0.000532 -0.000010 0.000169 df S 22.368691 22.734549 21.570622 0.000923 -0.000916 -0.000794 df Au 21.935173 19.750458 8.945785 -0.000014 0.000049 -0.000243 df S 23.455868 21.816064 5.106525 0.000526 -0.000183 0.000425 df Au 23.846146 11.967052 16.216570 0.001793 -0.000001 -0.000512 df S 21.880464 30.605316 8.687632 -0.000951 0.000887 -0.000153 df S 21.019435 30.399008 18.297388 -0.002037 -0.000423 -0.001058 df Au 19.677276 12.917898 13.224690 -0.002369 -0.000673 0.002865 df S 27.471927 10.253052 18.384881 -0.000370 -0.000003 0.001389 df Au 24.148688 11.895324 10.863584 -0.001372 0.000466 -0.000420 df S 27.836463 9.928105 9.054704 0.000299 -0.000202 -0.000171 df S 30.704836 18.537393 18.371242 -0.000562 0.000449 0.001402 df Au 15.672906 10.882165 15.685406 0.003205 0.002307 0.000281 df S 12.566766 8.220377 17.678821 -0.000159 -0.000204 -0.000303 df S 12.835585 8.824481 7.438333 0.000041 -0.000172 -0.000194 df S 13.200857 29.184561 7.589581 0.000298 0.000267 0.000709 df Au 18.880645 15.720244 17.751943 -0.003831 0.001123 -0.000258 df S 18.925801 12.944283 21.399956 0.001812 0.000415 -0.000340 df Au 18.393650 15.725936 8.794619 -0.000011 0.000640 0.000475 df S 19.691018 13.583595 4.918942 -0.000428 0.000210 -0.000362 df Au 13.351157 25.480749 15.481526 0.000620 -0.001776 0.000346 df Au 10.486857 17.724933 10.471974 0.002562 0.001087 0.000444 df S 7.092479 15.521767 8.390091 0.000698 0.000764 -0.000158 df S 12.274593 29.621157 17.027115 0.000011 -0.000546 -0.000131 df Au 10.105444 11.889123 18.036082 -0.000156 0.000161 -0.000070 df Au 9.986075 12.208331 7.864166 -0.000437 -0.000209 -0.000414 df Au 16.645825 29.941952 17.755149 -0.000025 0.000703 0.000381 df Au 17.539283 29.843146 8.255742 0.000002 -0.000409 0.000357 df Au 29.070912 14.410472 18.366885 0.001136 -0.000481 -0.002481 df Au 29.237013 14.134340 8.686921 -0.000278 0.000391 0.000701 df Au 20.396454 9.794408 7.137406 0.001135 -0.000165 0.000222 df S 21.036350 5.666178 8.662767 -0.000264 0.000121 -0.000022 df Au 20.565593 5.798141 13.051886 -0.000007 -0.000177 -0.000095 df Au 19.950659 9.235119 19.175371 0.000180 -0.000137 0.000314 df S 20.327692 5.162429 17.423409 -0.000151 -0.000114 0.000116 df Au 26.249091 24.395968 7.402406 -0.000426 0.000121 -0.000784 df S 29.748476 26.502681 9.183045 -0.000166 0.000572 0.000008 df Au 29.350791 26.133356 13.577071 0.000645 -0.000547 -0.000052 df Au 25.911809 24.471811 19.559408 -0.000861 0.001947 0.000443 df S 29.651788 26.256473 17.998612 -0.000542 -0.000981 0.000098 df Au 10.584683 22.168873 6.871713 0.000393 0.000090 -0.000140 df S 6.595051 23.439176 8.382975 -0.000181 0.000242 -0.000023 df Au 6.881186 23.573309 12.793764 0.000095 -0.000489 0.000209 df Au 10.095184 22.587657 19.094528 -0.000278 -0.000791 -0.000078 df S 6.381742 24.084318 17.152858 0.000134 0.000306 0.000074 df Au 18.798462 18.731990 13.220919 0.001435 -0.001298 -0.008115 df C 6.522996 16.780393 5.207364 0.000041 0.000060 0.000164 df C 14.088730 9.244156 4.226673 -0.000002 0.000067 0.000163 df C 8.068440 16.486315 21.729934 0.000219 -0.000138 0.000041 df C 13.496569 7.520241 20.956247 0.000026 -0.000141 0.000898 df C 3.942272 21.765778 17.997366 0.000741 -0.000042 -0.000256 df C 6.315517 26.772967 7.465645 -0.000014 -0.000294 0.000372 df C 13.874269 17.722963 3.787868 -0.000062 0.000586 0.000075 df C 15.398904 23.996494 22.382014 0.000382 0.000116 0.000477 df C 10.795318 29.469770 20.162847 0.000323 -0.000054 0.000186 df C 21.541079 29.842794 21.683579 -0.000396 -0.000082 -0.000210 df C 23.001367 30.513032 5.400014 0.000899 0.000028 0.000165 df C 13.076975 28.146527 4.270050 0.000340 -0.000179 -0.000677 df C 20.828344 23.795618 4.016932 0.000088 0.000323 -0.000152 df C 29.222613 29.892507 8.687668 -0.000437 -0.000457 0.000109 df C 29.357293 29.646767 18.699232 0.000700 0.000078 0.000004 df C 23.604845 20.141784 23.497543 -0.000031 0.000179 0.000284 df C 30.700400 19.548973 21.688764 0.000041 -0.000157 -0.000037 df C 26.801141 9.520588 21.720071 -0.000378 0.000136 0.000247 df C 27.227336 8.865694 5.805264 -0.000021 0.000056 -0.000380 df C 30.172499 19.154201 5.076975 0.000278 -0.000013 0.000219 df C 22.833336 14.831408 4.148099 0.000073 -0.000291 0.000011 df C 18.294595 3.859465 7.536667 -0.000154 -0.000445 -0.000138 df C 23.511816 4.057110 18.250692 0.000025 0.000096 -0.000094 df C 21.711775 13.704394 23.300788 -0.000186 -0.000108 0.000574 df H 5.558208 15.315424 4.100963 -0.000040 -0.000016 -0.000046 df H 8.281813 17.338970 4.272679 0.000054 -0.000024 -0.000071 df H 5.294716 18.436919 5.421653 -0.000080 -0.000054 0.000012 df H 12.617735 8.641579 2.894407 -0.000013 0.000005 -0.000016 df H 15.762544 8.034825 4.030744 -0.000025 -0.000074 0.000010 df H 14.622263 11.210441 3.864890 0.000034 -0.000061 0.000046 df H 10.078886 16.469838 22.219504 -0.000035 0.000043 -0.000023 df H 7.016850 15.190147 22.960375 -0.000163 0.000181 -0.000003 df H 7.329199 18.413750 21.931865 -0.000010 0.000091 -0.000021 df H 14.993964 6.087313 20.883018 0.000067 0.000060 -0.000059 df H 11.829245 6.757655 21.924518 0.000005 0.000032 -0.000079 df H 14.187079 9.206621 21.934641 0.000027 -0.000001 -0.000110 df H 3.652820 21.870332 20.048440 -0.000253 0.000079 -0.000031 df H 4.494603 19.846375 17.446873 0.000049 -0.000129 -0.000033 df H 2.194406 22.311748 17.023233 -0.000185 0.000002 0.000026 df H 4.555296 27.503559 8.284250 -0.000049 0.000105 -0.000081 df H 6.206672 26.851336 5.395762 -0.000069 0.000021 -0.000093 df H 7.928265 27.882119 8.143402 0.000041 -0.000029 -0.000184 df H 13.210703 16.552485 5.364702 -0.000028 -0.000034 -0.000001 df H 15.705530 17.008207 3.128129 -0.000010 -0.000061 0.000071 df H 12.501783 17.697267 2.233601 0.000063 0.000101 0.000029 df H 15.812356 25.152235 20.710814 -0.000054 -0.000032 0.000056 df H 17.182768 23.323577 23.196521 -0.000026 -0.000007 -0.000098 df H 14.347957 25.103584 23.787377 -0.000117 0.000041 -0.000118 df H 11.691907 28.051585 21.371339 -0.000053 -0.000014 -0.000026 df H 8.801948 28.976874 19.873751 -0.000102 0.000112 -0.000028 df H 10.946061 31.348977 21.028728 -0.000035 0.000056 -0.000052 df H 20.715589 31.434815 22.726002 0.000164 0.000096 -0.000032 df H 23.591281 29.783221 21.996245 0.000066 0.000138 0.000060 df H 20.702391 28.056726 22.306923 0.000101 -0.000078 -0.000018 df H 22.379673 32.263568 4.475954 -0.000340 -0.000106 -0.000171 df H 22.250898 28.879863 4.383120 -0.000211 0.000167 -0.000094 df H 25.068590 30.422895 5.427241 -0.000205 -0.000086 0.000087 df H 11.255799 27.202705 3.966973 -0.000011 -0.000035 0.000049 df H 14.606438 26.825319 3.828096 -0.000085 0.000041 0.000074 df H 13.211833 29.835527 3.073740 -0.000149 0.000013 0.000082 df H 21.568269 25.096382 2.582251 -0.000197 0.000098 0.000262 df H 19.957795 24.845672 5.578074 -0.000293 0.000122 0.000190 df H 19.414488 22.542405 3.162039 -0.000148 -0.000176 -0.000144 df H 29.243598 30.246664 6.644586 0.000021 0.000134 -0.000055 df H 30.803305 30.902443 9.573162 0.000152 0.000021 -0.000192 df H 27.430792 30.512832 9.519983 0.000032 0.000030 0.000157 df H 27.577337 30.414884 17.969593 -0.000033 -0.000034 0.000080 df H 30.967706 30.608708 17.816127 -0.000087 -0.000229 -0.000135 df H 29.446514 29.874967 20.758332 -0.000032 -0.000066 -0.000082 df H 21.981977 19.281393 24.454989 0.000062 0.000035 0.000031 df H 24.912756 20.924051 24.902410 0.000030 -0.000035 -0.000094 df H 24.554057 18.730828 22.318278 -0.000012 -0.000037 -0.000104 df H 31.035964 21.594978 21.704145 -0.000068 0.000027 0.000015 df H 32.255517 18.569878 22.650916 0.000087 0.000117 -0.000012 df H 28.908340 19.126842 22.626281 -0.000024 0.000039 -0.000044 df H 24.992948 8.510422 21.823108 0.000138 -0.000057 -0.000087 df H 26.719056 11.229084 22.879728 0.000177 0.000027 0.000145 df H 28.341699 8.303828 22.390377 0.000056 -0.000021 -0.000058 df H 26.124048 7.115921 5.925745 -0.000097 0.000043 0.000030 df H 29.061667 8.494371 4.911428 -0.000016 -0.000165 0.000104 df H 26.178926 10.276456 4.715473 0.000037 0.000007 0.000042 df H 30.413626 21.207925 4.918896 -0.000196 0.000040 0.000021 df H 28.259708 18.637178 4.478845 -0.000013 -0.000066 -0.000084 df H 31.578299 18.177805 3.905186 -0.000040 -0.000002 -0.000027 df H 24.050245 14.911183 5.824610 -0.000065 0.000230 0.000112 df H 22.584920 16.743873 3.388581 0.000061 0.000093 0.000129 df H 23.669168 13.601099 2.702717 -0.000040 0.000169 -0.000011 df H 16.514662 4.722994 8.148219 0.000061 0.000067 -0.000113 df H 18.457779 1.940595 8.303449 0.000038 0.000165 0.000021 df H 18.393289 3.793971 5.466499 0.000099 0.000086 -0.000009 df H 24.962359 5.396719 17.628088 -0.000150 -0.000119 0.000194 df H 23.794940 2.224625 17.322904 -0.000115 -0.000111 -0.000005 df H 23.583457 3.810062 20.308900 -0.000069 -0.000121 0.000085 df H 23.316428 14.238062 22.107700 -0.000043 0.000031 0.000097 df H 22.189053 12.054102 24.458735 0.000156 -0.000088 -0.000276 df H 21.179864 15.282363 24.531633 -0.000053 0.000070 -0.000135 df binding energy -20.8167989Ha -566.45416eV -13062.999kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0233148Ha Electrostatic = 4.9633881Ha Exchange-correlation = 7.3361622Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989567Ha ===================== Total DFT-D energy = -18978.9992090Ha Total Energy Binding E Time Iter Ef -18978.999209Ha -20.8167989Ha 45.3m 15 Df binding energy extrapolated to T=0K -20.8167989 Ha -566.45416 eV Evaluating last optimization step: Predicted energy change = -0.870E-04 Ha Actual energy change = -0.123E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.191301 10.395158 9.386889 2 S 7.150382 11.218344 11.413376 3 Au 8.853643 11.012955 4.593227 4 S 7.573825 11.124913 2.515505 5 Au 9.571647 12.795304 7.051702 6 Au 11.693805 14.078218 8.498111 7 Au 7.344770 13.481842 5.373949 8 Au 7.705827 8.165913 6.904293 9 Au 5.553022 9.389983 8.378829 10 Au 8.295948 5.801153 5.448563 11 Au 12.368251 11.799742 7.102845 12 Au 14.234371 10.506208 8.607203 13 Au 11.792540 14.036627 5.670928 14 Au 14.402321 10.428995 5.741014 15 Au 7.155730 11.111430 6.862786 16 S 3.990340 8.195110 9.760323 17 S 16.282198 9.678480 4.437575 18 Au 12.577022 8.774902 7.146358 19 Au 10.912808 11.003923 9.426633 20 S 11.837002 12.030605 11.414682 21 Au 11.607594 10.451492 4.733906 22 S 12.412311 11.544564 2.702256 23 Au 12.618837 6.332691 8.581439 24 S 11.578643 16.195636 4.597297 25 S 11.123006 16.086462 9.682561 26 Au 10.412766 6.835857 6.998205 27 S 14.537517 5.425681 9.728860 28 Au 12.778935 6.294734 5.748761 29 S 14.730422 5.253727 4.791543 30 S 16.248300 9.809566 9.721642 31 Au 8.293745 5.758594 8.300359 32 S 6.650046 4.350036 9.355229 33 S 6.792299 4.669714 3.936196 34 S 6.985593 15.443804 4.016234 35 Au 9.991207 8.318795 9.393924 36 S 10.015102 6.849820 11.324369 37 Au 9.733500 8.321807 4.653912 38 S 10.420038 7.188129 2.602992 39 Au 7.065128 13.483831 8.192471 40 Au 5.549406 9.379631 5.541530 41 S 3.753178 8.213766 4.439845 42 S 6.495435 15.674841 9.010361 43 Au 5.347571 6.291453 9.544283 44 Au 5.284404 6.460371 4.161537 45 Au 8.808591 15.844599 9.395620 46 Au 9.281389 15.792313 4.368750 47 Au 15.383664 7.625693 9.719337 48 Au 15.471561 7.479571 4.596921 49 Au 10.793339 5.182978 3.776953 50 S 11.131957 2.998412 4.584139 51 Au 10.882843 3.068244 6.906761 52 Au 10.557434 4.887014 10.147169 53 S 10.756951 2.731840 9.220071 54 Au 13.890421 12.909790 3.917185 55 S 15.742215 14.024615 4.859458 56 Au 15.531770 13.829176 7.184676 57 Au 13.711939 12.949925 10.350393 58 S 15.691050 13.894327 9.524455 59 Au 5.601173 11.731262 3.636354 60 S 3.489951 12.403478 4.436079 61 Au 3.641367 12.474458 6.770169 62 Au 5.342141 11.952873 10.104389 63 S 3.377073 12.744872 9.076902 64 Au 9.947718 9.912542 6.996209 65 C 3.451821 8.879802 2.755618 66 C 7.455435 4.891796 2.236659 67 C 4.269635 8.724182 11.498986 68 C 7.142077 3.979540 11.089569 69 C 2.086161 11.517954 9.523796 70 C 3.342028 14.167644 3.950649 71 C 7.341947 9.378588 2.004453 72 C 8.148749 12.698398 11.844052 73 C 5.712636 15.594731 10.669719 74 C 11.399048 15.792127 11.474456 75 C 12.171799 16.146801 2.857564 76 C 6.920037 14.894501 2.259613 77 C 11.021885 12.592099 2.125669 78 C 15.463941 15.818433 4.597316 79 C 15.535210 15.688393 9.895207 80 C 12.491146 10.658573 12.434365 81 C 16.245952 10.344871 11.477200 82 C 14.182553 5.038078 11.493767 83 C 14.408086 4.691523 3.072014 84 C 15.966599 10.135967 2.686620 85 C 12.082881 7.848443 2.195079 86 C 9.681083 2.042341 3.988232 87 C 12.441917 2.146930 9.657851 88 C 11.489377 7.252053 12.330246 89 H 2.941277 8.104573 2.170136 90 H 4.382547 9.175388 2.261004 91 H 2.801843 9.756397 2.869015 92 H 6.677018 4.572927 1.531654 93 H 8.341179 4.251846 2.132978 94 H 7.737768 5.932310 2.045212 95 H 5.333517 8.715463 11.758055 96 H 3.713157 8.038280 12.150107 97 H 3.878445 9.744137 11.605843 98 H 7.934464 3.221267 11.050817 99 H 6.259767 3.575997 11.601955 100 H 7.507479 4.871934 11.607312 101 H 1.932989 11.573281 10.609178 102 H 2.378441 10.502249 9.232488 103 H 1.161230 11.806869 9.008307 104 H 2.410559 14.554256 4.383836 105 H 3.284429 14.209115 2.855314 106 H 4.195457 14.754582 4.309303 107 H 6.990803 8.759198 2.838878 108 H 8.311009 9.000356 1.655335 109 H 6.615659 9.364991 1.181971 110 H 8.367538 13.309989 10.959691 111 H 9.092729 12.342305 12.275070 112 H 7.592612 13.284245 12.587738 113 H 6.187091 14.844259 11.309226 114 H 4.657790 15.333901 10.516736 115 H 5.792406 16.589164 11.127924 116 H 10.962218 16.634588 12.026082 117 H 12.483968 15.760602 11.639912 118 H 10.955234 14.846980 11.804315 119 H 11.842813 17.073145 2.368573 120 H 11.774668 15.282565 2.319447 121 H 13.265727 16.099103 2.871972 122 H 5.956312 14.395051 2.099232 123 H 7.729394 14.195348 2.025741 124 H 6.991401 15.788281 1.626553 125 H 11.413437 13.280433 1.366468 126 H 10.561211 13.147764 2.951789 127 H 10.273705 11.928927 1.673279 128 H 15.475046 16.005845 3.516163 129 H 16.300407 16.352868 5.065899 130 H 14.515750 16.146695 5.037758 131 H 14.593298 16.094864 9.509099 132 H 16.387404 16.197431 9.427888 133 H 15.582424 15.809151 10.984836 134 H 11.632361 10.203274 12.941023 135 H 13.183263 11.072531 13.177788 136 H 12.993447 9.911927 11.810324 137 H 16.423525 11.427570 11.485339 138 H 17.068885 9.826756 11.986349 139 H 15.297635 10.121489 11.973312 140 H 13.225699 4.503521 11.548292 141 H 14.139116 5.942175 12.107431 142 H 14.997781 4.394196 11.848477 143 H 13.824251 3.765583 3.135769 144 H 15.378772 4.495027 2.599016 145 H 13.853291 5.438067 2.495321 146 H 16.094198 11.222751 2.602968 147 H 14.954394 9.862370 2.370103 148 H 16.710516 9.619280 2.066536 149 H 12.726842 7.890658 3.082251 150 H 11.951425 8.860476 1.793160 151 H 12.525184 7.197392 1.430216 152 H 8.739183 2.499301 4.311852 153 H 9.767436 1.026919 4.393996 154 H 9.733309 2.007683 2.892747 155 H 13.209511 2.855821 9.328382 156 H 12.591740 1.177221 9.166886 157 H 12.479828 2.016198 10.747007 158 H 12.338522 7.534458 11.698891 159 H 11.741941 6.378756 12.943005 160 H 11.207901 8.087078 12.981581 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.831E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.128687 Norm of Displacement of Cartesian Coordinates: 0.222441 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 99 -18978.9992090 -0.0001227 0.000531 0.039794 Step 99 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.122728E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.531103E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.397940E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599900Ha -20.4174896Ha 1.48E-02 45.3m 1 Ef -18978.593006Ha -20.4105957Ha 1.16E-02 45.3m 2 Ef -18978.600973Ha -20.4185630Ha 2.52E-03 45.4m 3 Ef -18978.600286Ha -20.4178759Ha 1.23E-03 45.4m 4 Ef -18978.600182Ha -20.4177716Ha 8.49E-04 45.4m 5 Ef -18978.600143Ha -20.4177326Ha 5.74E-04 45.4m 6 Ef -18978.600141Ha -20.4177310Ha 8.94E-05 45.4m 7 Ef -18978.600160Ha -20.4177497Ha 3.98E-05 45.5m 8 Ef -18978.600164Ha -20.4177544Ha 1.88E-05 45.5m 9 Ef -18978.600166Ha -20.4177558Ha 1.09E-05 45.5m 10 Ef -18978.600167Ha -20.4177566Ha 6.69E-06 45.5m 11 Ef -18978.600168Ha -20.4177576Ha 2.50E-06 45.5m 12 Ef -18978.600168Ha -20.4177580Ha 1.11E-06 45.6m 13 Ef -18978.600168Ha -20.4177582Ha 6.84E-07 45.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17238Ha -4.691eV Energy of Lowest Unoccupied Molecular Orbital: -0.12043Ha -3.277eV 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 15.484478 19.644728 17.738716 0.000404 -0.000158 0.000304 df S 13.516681 21.205994 21.561449 -0.000121 0.000066 -0.000114 df Au 16.739221 20.811251 8.684585 0.001106 0.000003 0.000047 df S 14.322015 21.009084 4.755971 -0.000846 -0.000719 -0.000107 df Au 18.092603 24.178315 13.326912 -0.002912 0.000303 0.002761 df Au 22.098306 26.606738 16.059198 0.003289 0.001851 0.001863 df Au 13.884022 25.475905 10.154341 -0.000223 0.002463 -0.000259 df Au 14.565958 15.433504 13.048523 0.001715 -0.002088 -0.000728 df Au 10.498948 17.744336 15.832794 -0.003560 -0.002287 0.000469 df Au 15.675816 10.963580 10.296769 -0.003013 -0.002011 0.000374 df Au 23.378437 22.301650 13.423520 -0.000490 -0.000318 -0.000172 df Au 26.908792 19.859951 16.261252 -0.000949 -0.000175 -0.000811 df Au 22.287140 26.526470 10.720625 0.001684 -0.002698 -0.000544 df Au 27.227050 19.714030 10.857242 0.001090 -0.000958 0.000049 df Au 13.526170 21.004370 12.970140 0.000312 0.002854 0.000693 df S 7.549798 15.490640 18.452578 0.000277 -0.000138 0.000033 df S 30.782664 18.294101 8.401988 0.000156 -0.000074 -0.000260 df Au 23.768070 16.585076 13.503559 0.001190 0.001746 0.002140 df Au 20.632813 20.794234 17.815823 -0.000078 0.000220 0.000401 df S 22.377499 22.724348 21.574490 0.000628 -0.000974 -0.000647 df Au 21.940915 19.738700 8.950110 -0.000153 -0.000066 -0.000407 df S 23.457648 21.808955 5.115317 0.000039 -0.000082 0.000286 df Au 23.841933 11.966427 16.217055 0.001880 -0.000119 -0.000507 df S 21.884009 30.601783 8.688808 -0.000748 0.000792 0.000013 df S 21.016534 30.403168 18.293816 -0.002040 -0.000337 -0.001082 df Au 19.676192 12.919275 13.224341 -0.002410 -0.000724 0.002740 df S 27.466892 10.258157 18.386336 -0.000545 0.000033 0.001330 df Au 24.147832 11.898902 10.865233 -0.001355 0.000523 -0.000318 df S 27.836550 9.936846 9.055661 0.000249 -0.000032 -0.000205 df S 30.709278 18.540143 18.371659 -0.000644 0.000509 0.001337 df Au 15.670143 10.882109 15.680688 0.003147 0.002446 0.000047 df S 12.560338 8.214806 17.662340 -0.000212 -0.000178 -0.000163 df S 12.829332 8.835052 7.438484 -0.000012 -0.000127 -0.000154 df S 13.202002 29.183645 7.589061 0.000188 0.000273 0.000687 df Au 18.882529 15.716654 17.755866 -0.003856 0.000873 -0.000237 df S 18.924399 12.937952 21.402290 0.001886 0.000179 -0.000430 df Au 18.391838 15.721764 8.795516 -0.000082 0.000525 0.000454 df S 19.698596 13.579048 4.923437 -0.000131 0.000003 -0.000049 df Au 13.355067 25.481488 15.476505 0.000821 -0.002286 -0.000090 df Au 10.488779 17.732244 10.475423 0.002479 0.001056 0.000495 df S 7.086269 15.530212 8.407317 0.000772 0.000864 -0.000256 df S 12.270047 29.622213 17.020722 -0.000199 -0.000523 0.000071 df Au 10.107576 11.887822 18.031804 -0.000121 0.000005 -0.000340 df Au 9.981354 12.219624 7.869851 -0.000402 -0.000226 -0.000324 df Au 16.642035 29.943877 17.750483 -0.000057 0.000688 0.000321 df Au 17.543114 29.834901 8.254959 0.000185 -0.000489 0.000311 df Au 29.067180 14.416276 18.365863 0.001114 -0.000357 -0.002541 df Au 29.240847 14.141387 8.693898 -0.000329 0.000366 0.000763 df Au 20.398340 9.789420 7.134918 0.001010 -0.000113 -0.000020 df S 21.033454 5.664480 8.666689 -0.000322 0.000115 -0.000023 df Au 20.563483 5.801327 13.055539 -0.000099 -0.000106 -0.000015 df Au 19.947137 9.230901 19.178106 0.000163 -0.000220 0.000336 df S 20.328709 5.162218 17.425564 -0.000024 0.000089 0.000101 df Au 26.250517 24.393379 7.414181 -0.000240 0.000369 -0.000483 df S 29.752456 26.501194 9.188226 -0.000144 0.000449 0.000016 df Au 29.356601 26.139712 13.582414 0.000605 -0.000518 -0.000201 df Au 25.916118 24.470329 19.557982 -0.000901 0.001845 0.000337 df S 29.654287 26.272190 18.004698 -0.000253 -0.000882 0.000082 df Au 10.590838 22.167377 6.864722 0.000217 0.000024 -0.000310 df S 6.606029 23.449562 8.379701 -0.000007 0.000308 0.000197 df Au 6.877570 23.585204 12.790099 -0.000145 -0.000441 0.000059 df Au 10.093666 22.594699 19.091197 -0.000366 -0.000615 -0.000079 df S 6.377432 24.089804 17.150421 0.000093 0.000297 0.000104 df Au 18.802844 18.734770 13.224504 0.001552 -0.001062 -0.008266 df C 6.491053 16.791265 5.230157 -0.000217 -0.000031 -0.000033 df C 14.084796 9.254480 4.227524 0.000243 0.000069 0.000210 df C 8.079331 16.488487 21.738173 -0.000100 0.000037 0.000099 df C 13.491150 7.489898 20.934039 0.000144 -0.000271 0.000926 df C 3.940809 21.766650 17.989345 0.000458 0.000353 -0.000374 df C 6.324183 26.782434 7.460015 -0.000113 -0.000288 0.000263 df C 13.876058 17.709685 3.792131 -0.000020 0.000542 0.000132 df C 15.398841 24.007557 22.368928 0.000188 0.000221 0.000217 df C 10.789664 29.477385 20.155440 0.000189 0.000142 0.000086 df C 21.544778 29.844231 21.679005 -0.000139 -0.000074 -0.000112 df C 22.996921 30.506559 5.399048 0.000321 -0.000089 0.000187 df C 13.066725 28.151895 4.267986 0.000109 -0.000257 -0.000645 df C 20.832044 23.783431 4.019549 0.000148 0.000042 0.000432 df C 29.218569 29.889410 8.691418 -0.000174 -0.000627 0.000038 df C 29.332014 29.661617 18.699283 0.000437 -0.000020 0.000061 df C 23.620500 20.116240 23.474547 -0.000066 0.000266 0.000046 df C 30.707837 19.548524 21.690739 0.000012 -0.000165 0.000127 df C 26.796505 9.524403 21.721780 -0.000182 -0.000069 0.000293 df C 27.231011 8.869919 5.806801 0.000046 -0.000270 -0.000391 df C 30.191205 19.164623 5.093310 0.000151 -0.000106 0.000180 df C 22.838168 14.827455 4.144873 0.000001 0.000005 0.000042 df C 18.289744 3.859738 7.545448 -0.000064 -0.000109 -0.000006 df C 23.512817 4.059347 18.254012 -0.000082 0.000050 0.000016 df C 21.711622 13.691942 23.303932 -0.000105 0.000093 0.000420 df H 5.519644 15.325509 4.131134 -0.000021 -0.000025 0.000081 df H 8.242560 17.353984 4.283874 0.000101 0.000040 -0.000023 df H 5.263640 18.446210 5.458757 -0.000028 -0.000033 0.000091 df H 12.612364 8.655950 2.894646 -0.000055 0.000017 -0.000052 df H 15.754980 8.040418 4.031297 -0.000096 -0.000102 0.000009 df H 14.621596 11.219970 3.866204 -0.000034 -0.000035 0.000004 df H 10.090674 16.475300 22.225104 0.000003 0.000028 0.000002 df H 7.033361 15.187306 22.968057 -0.000096 0.000115 -0.000027 df H 7.337019 18.414223 21.942437 0.000069 0.000044 -0.000044 df H 14.984052 6.053299 20.847216 0.000058 0.000077 -0.000101 df H 11.822055 6.724579 21.896954 -0.000000 0.000083 -0.000114 df H 14.186001 9.166827 21.925413 -0.000018 0.000010 -0.000069 df H 3.651854 21.864020 20.040944 -0.000108 -0.000105 0.000024 df H 4.498032 19.848923 17.437394 0.000048 -0.000156 0.000044 df H 2.193125 22.308828 17.013607 -0.000076 -0.000113 -0.000036 df H 4.560854 27.509800 8.274744 -0.000044 0.000094 -0.000067 df H 6.220233 26.860757 5.389983 -0.000052 0.000044 -0.000085 df H 7.933584 27.893729 8.142625 0.000057 -0.000020 -0.000118 df H 13.213506 16.540528 5.370215 -0.000086 0.000008 -0.000056 df H 15.704431 16.993130 3.126070 0.000012 -0.000021 -0.000023 df H 12.498754 17.686179 2.242010 0.000040 0.000073 0.000042 df H 15.808091 25.162428 20.696132 -0.000033 -0.000047 0.000044 df H 17.184843 23.338931 23.182943 0.000001 -0.000013 -0.000010 df H 14.348193 25.113146 23.775829 -0.000084 0.000005 -0.000037 df H 11.687382 28.063684 21.368717 -0.000038 -0.000034 0.000020 df H 8.797246 28.980409 19.867430 -0.000044 0.000021 -0.000015 df H 10.939562 31.359311 21.014903 0.000050 0.000012 -0.000130 df H 20.719724 31.434132 22.725044 0.000084 0.000058 -0.000028 df H 23.595413 29.783659 21.987261 0.000041 0.000105 0.000011 df H 20.706410 28.057790 22.301394 0.000079 -0.000028 -0.000044 df H 22.379731 32.259709 4.476915 -0.000138 -0.000007 -0.000121 df H 22.243636 28.874050 4.383357 -0.000097 0.000112 -0.000080 df H 25.064569 30.413952 5.420874 -0.000132 -0.000017 0.000027 df H 11.240617 27.217658 3.966364 0.000022 0.000009 0.000047 df H 14.589543 26.825037 3.819520 -0.000056 0.000048 0.000016 df H 13.207624 29.842806 3.074773 -0.000100 0.000050 0.000044 df H 21.576971 25.081961 2.584602 -0.000079 0.000065 0.000069 df H 19.955812 24.834601 5.575651 -0.000266 -0.000067 -0.000036 df H 19.419001 22.532715 3.159411 -0.000243 0.000012 -0.000239 df H 29.245324 30.245168 6.648627 -0.000095 0.000162 -0.000058 df H 30.788573 30.907235 9.586730 0.000054 0.000097 -0.000048 df H 27.420170 30.503103 9.515094 -0.000048 0.000074 0.000128 df H 27.550149 30.414736 17.959269 0.000047 -0.000020 0.000052 df H 30.938832 30.634558 17.820988 -0.000012 -0.000158 -0.000138 df H 29.412382 29.894442 20.758246 0.000042 -0.000064 -0.000068 df H 21.999756 19.245199 24.426212 0.000029 -0.000056 -0.000011 df H 24.930193 20.885768 24.885186 0.000085 -0.000048 -0.000073 df H 24.568882 18.714929 22.282769 0.000023 -0.000092 -0.000073 df H 31.052012 21.593132 21.707825 -0.000045 0.000038 -0.000004 df H 32.258394 18.560891 22.650932 0.000026 0.000090 -0.000052 df H 28.914219 19.132948 22.627617 0.000031 0.000031 -0.000055 df H 24.984149 8.521613 21.824911 0.000108 0.000033 -0.000053 df H 26.718329 11.233375 22.881223 0.000050 0.000101 0.000104 df H 28.332597 8.302068 22.391510 0.000005 -0.000023 -0.000035 df H 26.133897 7.116618 5.929282 -0.000121 0.000118 0.000047 df H 29.066406 8.506864 4.912193 -0.000033 -0.000078 0.000104 df H 26.176286 10.276455 4.717211 0.000023 0.000073 0.000014 df H 30.444671 21.217053 4.937685 -0.000153 0.000053 0.000018 df H 28.275459 18.659453 4.495170 -0.000029 -0.000013 -0.000049 df H 31.592241 18.182502 3.920510 -0.000000 0.000039 -0.000032 df H 24.059948 14.907922 5.817896 -0.000012 0.000084 0.000103 df H 22.586394 16.737645 3.381109 0.000000 0.000016 0.000031 df H 23.670061 13.593986 2.699686 -0.000035 0.000104 -0.000003 df H 16.510471 4.723739 8.158169 0.000055 0.000027 -0.000093 df H 18.452571 1.940516 8.312358 0.000049 0.000057 -0.000012 df H 18.385964 3.791030 5.475121 0.000109 -0.000007 -0.000039 df H 24.963273 5.398117 17.628725 -0.000101 -0.000102 0.000133 df H 23.796468 2.225609 17.328948 -0.000102 -0.000081 -0.000014 df H 23.584569 3.816037 20.312534 -0.000099 -0.000096 0.000056 df H 23.319156 14.217702 22.111146 -0.000001 -0.000030 0.000025 df H 22.181050 12.041432 24.465358 0.000126 -0.000112 -0.000164 df H 21.184017 15.271732 24.534182 -0.000061 -0.000006 -0.000060 df binding energy -20.8169204Ha -566.45747eV -13063.076kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0311943Ha Electrostatic = 4.9705586Ha Exchange-correlation = 7.3369552Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991622Ha ===================== Total DFT-D energy = -18978.9993305Ha Total Energy Binding E Time Iter Ef -18978.999330Ha -20.8169204Ha 45.7m 15 Df binding energy extrapolated to T=0K -20.8169204 Ha -566.45747 eV Evaluating last optimization step: Predicted energy change = -0.831E-04 Ha Actual energy change = -0.121E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.194033 10.395542 9.386924 2 S 7.152719 11.221729 11.409828 3 Au 8.858014 11.012840 4.595685 4 S 7.578884 11.117528 2.516752 5 Au 9.574193 12.794613 7.052298 6 Au 11.693920 14.079680 8.498162 7 Au 7.347108 13.481268 5.373446 8 Au 7.707973 8.167058 6.904981 9 Au 5.555804 9.389898 8.378354 10 Au 8.295284 5.801676 5.448816 11 Au 12.371336 11.801525 7.103421 12 Au 14.239519 10.509433 8.605084 13 Au 11.793847 14.037204 5.673110 14 Au 14.407934 10.432215 5.745405 15 Au 7.157741 11.115034 6.863503 16 S 3.995181 8.197293 9.764684 17 S 16.289484 9.680821 4.446141 18 Au 12.577521 8.776444 7.145776 19 Au 10.918415 11.003835 9.427727 20 S 11.841662 12.025207 11.416729 21 Au 11.610632 10.445270 4.736194 22 S 12.413253 11.540802 2.706909 23 Au 12.616607 6.332360 8.581696 24 S 11.580519 16.193766 4.597919 25 S 11.121471 16.088664 9.680671 26 Au 10.412192 6.836586 6.998020 27 S 14.534853 5.428383 9.729630 28 Au 12.778483 6.296628 5.749633 29 S 14.730468 5.258353 4.792049 30 S 16.250650 9.811021 9.721863 31 Au 8.292282 5.758564 8.297863 32 S 6.646644 4.347088 9.346508 33 S 6.788990 4.675308 3.936276 34 S 6.986199 15.443320 4.015958 35 Au 9.992204 8.316895 9.395999 36 S 10.014361 6.846470 11.325604 37 Au 9.732542 8.319599 4.654386 38 S 10.424048 7.185723 2.605371 39 Au 7.067197 13.484223 8.189814 40 Au 5.550423 9.383500 5.543355 41 S 3.749892 8.218234 4.448961 42 S 6.493029 15.675400 9.006978 43 Au 5.348699 6.290765 9.542020 44 Au 5.281905 6.466347 4.164546 45 Au 8.806586 15.845617 9.393151 46 Au 9.283416 15.787950 4.368336 47 Au 15.381689 7.628765 9.718796 48 Au 15.473590 7.483300 4.600613 49 Au 10.794337 5.180338 3.775636 50 S 11.130425 2.997514 4.586214 51 Au 10.881726 3.069930 6.908694 52 Au 10.555570 4.884783 10.148617 53 S 10.757489 2.731728 9.221211 54 Au 13.891175 12.908420 3.923416 55 S 15.744322 14.023828 4.862200 56 Au 15.534844 13.832540 7.187504 57 Au 13.714219 12.949140 10.349638 58 S 15.692373 13.902644 9.527676 59 Au 5.604430 11.730471 3.632655 60 S 3.495760 12.408974 4.434347 61 Au 3.639453 12.480753 6.768229 62 Au 5.341338 11.956600 10.102626 63 S 3.374792 12.747775 9.075612 64 Au 9.950036 9.914013 6.998106 65 C 3.434917 8.885555 2.767680 66 C 7.453353 4.897260 2.237109 67 C 4.275398 8.725331 11.503346 68 C 7.139209 3.963483 11.077816 69 C 2.085386 11.518415 9.519551 70 C 3.346614 14.172654 3.947670 71 C 7.342894 9.371562 2.006709 72 C 8.148716 12.704252 11.837127 73 C 5.709644 15.598760 10.665800 74 C 11.401006 15.792887 11.472035 75 C 12.169447 16.143376 2.857053 76 C 6.914613 14.897341 2.258521 77 C 11.023843 12.585650 2.127053 78 C 15.461801 15.816795 4.599301 79 C 15.521833 15.696252 9.895235 80 C 12.499431 10.645056 12.422195 81 C 16.249887 10.344633 11.478245 82 C 14.180100 5.040097 11.494671 83 C 14.410031 4.693759 3.072827 84 C 15.976498 10.141482 2.695264 85 C 12.085438 7.846351 2.193372 86 C 9.678516 2.042486 3.992879 87 C 12.442447 2.148114 9.659607 88 C 11.489295 7.245464 12.331910 89 H 2.920870 8.109910 2.186102 90 H 4.361775 9.183333 2.266929 91 H 2.785398 9.761314 2.888650 92 H 6.674176 4.580532 1.531781 93 H 8.337176 4.254806 2.133271 94 H 7.737415 5.937352 2.045907 95 H 5.339755 8.718353 11.761019 96 H 3.721894 8.036776 12.154172 97 H 3.882583 9.744387 11.611438 98 H 7.929219 3.203268 11.031871 99 H 6.255962 3.558494 11.587369 100 H 7.506908 4.850876 11.602429 101 H 1.932478 11.569941 10.605211 102 H 2.380256 10.503598 9.227471 103 H 1.160552 11.805323 9.003213 104 H 2.413500 14.557559 4.378806 105 H 3.291606 14.214101 2.852256 106 H 4.198272 14.760726 4.308891 107 H 6.992286 8.752870 2.841795 108 H 8.310427 8.992377 1.654245 109 H 6.614056 9.359123 1.186421 110 H 8.365281 13.315383 10.951922 111 H 9.093827 12.350431 12.267885 112 H 7.592737 13.289305 12.581627 113 H 6.184696 14.850662 11.307838 114 H 4.655302 15.335772 10.513391 115 H 5.788967 16.594633 11.120608 116 H 10.964406 16.634226 12.025575 117 H 12.486155 15.760833 11.635158 118 H 10.957360 14.847543 11.801390 119 H 11.842844 17.071103 2.369081 120 H 11.770825 15.279489 2.319573 121 H 13.263599 16.094370 2.868603 122 H 5.948278 14.402964 2.098909 123 H 7.720454 14.195198 2.021203 124 H 6.989174 15.792133 1.627100 125 H 11.418041 13.272802 1.367712 126 H 10.560161 13.141905 2.950507 127 H 10.276093 11.923799 1.671888 128 H 15.475959 16.005054 3.518302 129 H 16.292611 16.355404 5.073079 130 H 14.510129 16.141547 5.035171 131 H 14.578911 16.094785 9.503636 132 H 16.372125 16.211110 9.430461 133 H 15.564362 15.819458 10.984791 134 H 11.641770 10.184121 12.925795 135 H 13.192490 11.052272 13.168673 136 H 13.001293 9.903514 11.791534 137 H 16.432017 11.426593 11.487286 138 H 17.070407 9.822001 11.986357 139 H 15.300746 10.124720 11.974019 140 H 13.221042 4.509443 11.549245 141 H 14.138731 5.944446 12.108222 142 H 14.992965 4.393265 11.849077 143 H 13.829463 3.765952 3.137641 144 H 15.381280 4.501638 2.599420 145 H 13.851894 5.438066 2.496241 146 H 16.110626 11.227581 2.612910 147 H 14.962728 9.874157 2.378742 148 H 16.717894 9.621766 2.074645 149 H 12.731976 7.888933 3.078698 150 H 11.952205 8.857180 1.789206 151 H 12.525657 7.193628 1.428613 152 H 8.736965 2.499695 4.317117 153 H 9.764680 1.026877 4.398710 154 H 9.729433 2.006127 2.897309 155 H 13.209995 2.856560 9.328720 156 H 12.592548 1.177742 9.170084 157 H 12.480417 2.019360 10.748930 158 H 12.339966 7.523684 11.700715 159 H 11.737706 6.372052 12.946510 160 H 11.210099 8.081453 12.982930 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.652E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105847 Norm of Displacement of Cartesian Coordinates: 0.188439 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 100 -18978.9993305 -0.0001215 0.000498 0.030714 Step 100 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.121493E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.497749E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.307145E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599862Ha -20.4174524Ha 1.48E-02 45.8m 1 Ef -18978.592942Ha -20.4105316Ha 1.16E-02 45.8m 2 Ef -18978.600904Ha -20.4184944Ha 2.52E-03 45.8m 3 Ef -18978.600219Ha -20.4178088Ha 1.23E-03 45.8m 4 Ef -18978.600114Ha -20.4177040Ha 8.45E-04 45.8m 5 Ef -18978.600076Ha -20.4176661Ha 5.79E-04 45.9m 6 Ef -18978.600074Ha -20.4176644Ha 8.92E-05 45.9m 7 Ef -18978.600093Ha -20.4176831Ha 3.97E-05 45.9m 8 Ef -18978.600098Ha -20.4176876Ha 1.86E-05 45.9m 9 Ef -18978.600099Ha -20.4176890Ha 1.09E-05 45.9m 10 Ef -18978.600100Ha -20.4176898Ha 6.70E-06 46.0m 11 Ef -18978.600101Ha -20.4176910Ha 2.43E-06 46.0m 12 Ef -18978.600101Ha -20.4176914Ha 1.05E-06 46.0m 13 Ef -18978.600102Ha -20.4176916Ha 6.50E-07 46.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17230Ha -4.689eV Energy of Lowest Unoccupied Molecular Orbital: -0.12036Ha -3.275eV 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 15.487789 19.647330 17.739567 0.000080 -0.000003 0.000424 df S 13.520127 21.212684 21.556758 0.000215 -0.000143 -0.000044 df Au 16.743803 20.811207 8.688525 0.001128 0.000052 0.000088 df S 14.329268 20.997867 4.758009 -0.000572 -0.000638 0.000001 df Au 18.095579 24.177421 13.327734 -0.002911 0.000198 0.002768 df Au 22.097483 26.609213 16.059261 0.003211 0.001884 0.001771 df Au 13.886684 25.475020 10.152432 -0.000254 0.002264 0.000017 df Au 14.567515 15.436888 13.051480 0.001738 -0.002254 -0.000587 df Au 10.502925 17.745429 15.833710 -0.003519 -0.002374 0.000228 df Au 15.672630 10.965781 10.297463 -0.003057 -0.002047 0.000489 df Au 23.381756 22.303817 13.424385 -0.000407 -0.000314 -0.000159 df Au 26.916535 19.867452 16.258371 -0.000832 -0.000047 -0.000969 df Au 22.287051 26.525500 10.722110 0.001654 -0.002675 -0.000484 df Au 27.234089 19.719938 10.862195 0.001151 -0.000852 0.000156 df Au 13.529348 21.011124 12.972098 0.000369 0.003452 0.000763 df S 7.557675 15.498162 18.464714 0.000277 -0.000021 0.000150 df S 30.791558 18.297831 8.411993 0.000187 -0.000054 -0.000131 df Au 23.767571 16.588581 13.502123 0.001007 0.001738 0.001977 df Au 20.640637 20.795555 17.818201 0.000267 0.000419 0.000535 df S 22.383529 22.717620 21.579176 0.000363 -0.001046 -0.000450 df Au 21.943832 19.731842 8.953749 -0.000210 -0.000063 -0.000484 df S 23.460821 21.801488 5.121569 -0.000491 -0.000015 0.000179 df Au 23.836394 11.965802 16.216969 0.001937 -0.000258 -0.000491 df S 21.887061 30.596543 8.688526 -0.000458 0.000645 0.000247 df S 21.014076 30.407595 18.289917 -0.002020 -0.000248 -0.001184 df Au 19.673289 12.922119 13.224506 -0.002445 -0.000796 0.002665 df S 27.460617 10.260558 18.385270 -0.000721 0.000122 0.001396 df Au 24.144468 11.902759 10.866936 -0.001353 0.000575 -0.000194 df S 27.833892 9.944893 9.056661 0.000203 0.000097 -0.000287 df S 30.710546 18.539708 18.373315 -0.000717 0.000500 0.001352 df Au 15.666425 10.883749 15.676434 0.003106 0.002565 -0.000152 df S 12.553192 8.214101 17.648889 -0.000203 -0.000154 0.000088 df S 12.825470 8.843459 7.438188 0.000001 -0.000047 -0.000028 df S 13.201130 29.181991 7.585272 -0.000013 0.000135 0.000446 df Au 18.883767 15.714535 17.760236 -0.003813 0.000604 -0.000196 df S 18.923222 12.932815 21.404567 0.001892 -0.000068 -0.000468 df Au 18.388692 15.718965 8.795607 -0.000169 0.000383 0.000352 df S 19.701234 13.576490 4.925900 0.000006 -0.000230 0.000225 df Au 13.356254 25.483917 15.470362 0.000991 -0.002745 -0.000460 df Au 10.487588 17.741502 10.481854 0.002502 0.001150 0.000609 df S 7.080816 15.534251 8.425042 0.000728 0.000817 -0.000250 df S 12.266768 29.626300 17.011151 -0.000288 -0.000433 0.000124 df Au 10.108826 11.890907 18.030839 -0.000053 -0.000083 -0.000449 df Au 9.977557 12.226866 7.876876 -0.000365 -0.000248 -0.000309 df Au 16.638824 29.945976 17.746091 -0.000083 0.000637 0.000330 df Au 17.543951 29.836083 8.250060 0.000292 -0.000366 0.000214 df Au 29.062126 14.418617 18.364739 0.001099 -0.000301 -0.002624 df Au 29.240805 14.147582 8.697800 -0.000396 0.000287 0.000787 df Au 20.397183 9.787300 7.131600 0.000881 -0.000017 -0.000231 df S 21.031436 5.665328 8.667894 -0.000401 0.000082 0.000011 df Au 20.560534 5.806622 13.055890 -0.000174 -0.000021 0.000040 df Au 19.943361 9.228757 19.178216 0.000207 -0.000253 0.000334 df S 20.327370 5.163562 17.424063 0.000019 0.000242 0.000035 df Au 26.254716 24.387863 7.423943 -0.000014 0.000475 -0.000247 df S 29.755705 26.498094 9.196930 -0.000138 0.000288 0.000076 df Au 29.359064 26.142668 13.591064 0.000527 -0.000586 -0.000251 df Au 25.919982 24.469292 19.558079 -0.000897 0.001807 0.000172 df S 29.658375 26.284563 18.013248 0.000070 -0.000756 0.000042 df Au 10.597365 22.167586 6.862686 0.000090 0.000034 -0.000327 df S 6.616079 23.462280 8.376030 0.000158 0.000290 0.000275 df Au 6.869603 23.595407 12.787046 -0.000353 -0.000323 -0.000127 df Au 10.091054 22.597960 19.088504 -0.000400 -0.000524 -0.000038 df S 6.369498 24.087464 17.149906 0.000122 0.000335 0.000140 df Au 18.805512 18.738092 13.228148 0.001650 -0.000825 -0.008341 df C 6.470919 16.798131 5.251467 -0.000336 -0.000047 -0.000150 df C 14.080182 9.266272 4.226977 0.000313 0.000053 0.000169 df C 8.098139 16.488505 21.750482 -0.000313 0.000180 0.000090 df C 13.487102 7.470245 20.913654 0.000210 -0.000235 0.000584 df C 3.936851 21.757729 17.985572 0.000024 0.000494 -0.000306 df C 6.336889 26.796061 7.457819 -0.000157 -0.000195 0.000044 df C 13.880147 17.695798 3.800116 0.000043 0.000324 0.000108 df C 15.397420 24.018867 22.356548 -0.000043 0.000215 -0.000048 df C 10.780753 29.481017 20.142787 0.000025 0.000241 -0.000018 df C 21.545109 29.848035 21.675292 0.000126 -0.000013 -0.000026 df C 22.993503 30.495677 5.396957 -0.000354 -0.000155 0.000117 df C 13.059299 28.154255 4.264628 -0.000157 -0.000191 -0.000418 df C 20.837546 23.772373 4.020020 0.000093 -0.000173 0.000625 df C 29.217735 29.885671 8.694484 0.000135 -0.000501 -0.000047 df C 29.310652 29.672718 18.702956 0.000100 -0.000124 0.000053 df C 23.629204 20.098902 23.461885 -0.000051 0.000212 -0.000170 df C 30.712614 19.546909 21.693070 -0.000016 -0.000058 0.000187 df C 26.791924 9.523561 21.719868 0.000075 -0.000157 0.000249 df C 27.232052 8.875233 5.808617 0.000018 -0.000418 -0.000225 df C 30.206787 19.171661 5.102152 -0.000019 -0.000130 0.000055 df C 22.840025 14.823713 4.142923 -0.000072 0.000267 0.000091 df C 18.286944 3.862081 7.549824 0.000062 0.000217 0.000079 df C 23.512231 4.064615 18.253933 -0.000178 -0.000022 0.000114 df C 21.714241 13.682730 23.302098 0.000015 0.000201 0.000100 df H 5.496117 15.332610 4.155427 0.000013 -0.000031 0.000135 df H 8.218343 17.363457 4.299377 0.000060 0.000072 0.000035 df H 5.244732 18.452576 5.487966 0.000044 -0.000026 0.000100 df H 12.606737 8.669931 2.894224 -0.000053 0.000032 -0.000052 df H 15.749502 8.051419 4.028619 -0.000112 -0.000104 0.000003 df H 14.617260 11.232060 3.867270 -0.000052 -0.000003 -0.000022 df H 10.111588 16.476294 22.229401 0.000022 -0.000025 0.000040 df H 7.060731 15.180558 22.980517 -0.000025 0.000043 -0.000032 df H 7.354089 18.412455 21.963001 0.000141 -0.000002 -0.000050 df H 14.975212 6.029522 20.816501 0.000025 0.000067 -0.000084 df H 11.817890 6.703705 21.875701 0.000000 0.000081 -0.000085 df H 14.187494 9.139109 21.914837 -0.000049 0.000027 -0.000003 df H 3.650944 21.848706 20.037795 0.000046 -0.000231 0.000036 df H 4.499313 19.842545 17.430205 0.000045 -0.000137 0.000074 df H 2.188757 22.296913 17.009777 0.000055 -0.000203 -0.000109 df H 4.569788 27.519311 8.267803 -0.000011 0.000033 -0.000008 df H 6.240907 26.876956 5.387770 -0.000019 0.000043 -0.000040 df H 7.942296 27.907516 8.149792 0.000043 0.000011 -0.000010 df H 13.222744 16.529285 5.382221 -0.000098 0.000038 -0.000061 df H 15.706678 16.980217 3.128006 0.000020 0.000007 -0.000078 df H 12.497072 17.668870 2.254947 0.000008 -0.000014 0.000029 df H 15.802364 25.172907 20.682043 -0.000001 -0.000034 0.000020 df H 17.185761 23.355061 23.169873 0.000004 -0.000000 0.000080 df H 14.347960 25.123555 23.765140 -0.000022 -0.000031 0.000038 df H 11.678452 28.068680 21.357870 -0.000014 -0.000039 0.000034 df H 8.789810 28.980501 19.851842 0.000026 -0.000036 -0.000005 df H 10.927572 31.362880 21.002697 0.000105 -0.000028 -0.000116 df H 20.720167 31.437027 22.722878 -0.000030 0.000001 -0.000001 df H 23.595690 29.784510 21.981634 0.000001 0.000043 -0.000030 df H 20.704595 28.062540 22.297383 0.000035 0.000036 -0.000034 df H 22.383205 32.251621 4.475920 0.000100 0.000078 -0.000013 df H 22.236595 28.863313 4.383885 0.000032 -0.000004 -0.000038 df H 25.061704 30.398477 5.414533 0.000014 0.000042 -0.000044 df H 11.229969 27.226736 3.962538 0.000037 0.000030 0.000025 df H 14.577878 26.823271 3.812876 0.000018 0.000043 -0.000023 df H 13.206079 29.845586 3.072525 -0.000033 0.000045 0.000015 df H 21.584531 25.068060 2.583103 -0.000017 0.000060 -0.000049 df H 19.960172 24.825242 5.573668 -0.000152 -0.000199 -0.000086 df H 19.425745 22.520999 3.159699 -0.000137 0.000113 -0.000230 df H 29.253679 30.238919 6.651484 -0.000200 0.000123 -0.000038 df H 30.777028 30.910087 9.600210 -0.000094 0.000139 0.000075 df H 27.412133 30.494916 9.505857 -0.000097 0.000089 0.000060 df H 27.527646 30.412467 17.952978 0.000116 -0.000020 0.000018 df H 30.915056 30.656034 17.830981 0.000098 -0.000078 -0.000109 df H 29.382713 29.908341 20.762023 0.000165 -0.000080 -0.000027 df H 22.008176 19.221393 24.407226 -0.000002 -0.000085 -0.000038 df H 24.937666 20.859990 24.878577 0.000110 -0.000037 -0.000036 df H 24.578724 18.704208 22.263294 0.000035 -0.000107 -0.000004 df H 31.067567 21.589675 21.710715 -0.000008 0.000035 -0.000022 df H 32.257544 18.549774 22.652278 -0.000012 0.000034 -0.000057 df H 28.917098 19.139862 22.629848 0.000058 -0.000016 -0.000032 df H 24.976683 8.525507 21.823760 -0.000002 0.000089 -0.000003 df H 26.715479 11.232303 22.879392 -0.000059 0.000074 -0.000008 df H 28.325620 8.298094 22.388857 -0.000026 -0.000012 -0.000008 df H 26.143974 7.116378 5.931338 -0.000119 0.000151 0.000035 df H 29.068496 8.522953 4.911844 -0.000014 -0.000010 0.000060 df H 26.169300 10.276359 4.719669 0.000060 0.000101 -0.000030 df H 30.474905 21.222147 4.946539 -0.000074 0.000042 -0.000002 df H 28.288324 18.678495 4.503554 -0.000025 0.000015 -0.000011 df H 31.603113 18.181208 3.930697 0.000046 0.000079 -0.000011 df H 24.064924 14.903530 5.813705 0.000043 -0.000063 0.000063 df H 22.587590 16.732363 3.375780 -0.000043 -0.000032 -0.000047 df H 23.669567 13.587091 2.698797 0.000017 0.000031 0.000020 df H 16.508074 4.725703 8.164271 0.000048 0.000002 -0.000057 df H 18.449811 1.942084 8.315710 0.000054 -0.000050 -0.000031 df H 18.380853 3.792005 5.479347 0.000118 -0.000080 -0.000054 df H 24.961921 5.403303 17.625705 -0.000030 -0.000060 0.000065 df H 23.797820 2.229564 17.332371 -0.000068 -0.000024 0.000005 df H 23.584051 3.825739 20.312857 -0.000131 -0.000068 0.000029 df H 23.323086 14.200681 22.107668 0.000023 -0.000044 -0.000016 df H 22.177139 12.033779 24.468810 0.000050 -0.000079 -0.000010 df H 21.192582 15.265135 24.531575 -0.000048 -0.000090 0.000056 df binding energy -20.8170175Ha -566.46011eV -13063.137kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0512608Ha Electrostatic = 4.9897326Ha Exchange-correlation = 7.3379144Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993259Ha ===================== Total DFT-D energy = -18978.9994276Ha Total Energy Binding E Time Iter Ef -18978.999428Ha -20.8170175Ha 46.1m 15 Df binding energy extrapolated to T=0K -20.8170175 Ha -566.46011 eV Evaluating last optimization step: Predicted energy change = -0.652E-04 Ha Actual energy change = -0.971E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.195785 10.396919 9.387374 2 S 7.154543 11.225269 11.407345 3 Au 8.860439 11.012817 4.597770 4 S 7.582722 11.111593 2.517830 5 Au 9.575768 12.794140 7.052733 6 Au 11.693484 14.080989 8.498195 7 Au 7.348517 13.480800 5.372436 8 Au 7.708797 8.168849 6.906546 9 Au 5.557908 9.390477 8.378838 10 Au 8.293599 5.802841 5.449183 11 Au 12.373092 11.802672 7.103879 12 Au 14.243617 10.513403 8.603559 13 Au 11.793799 14.036690 5.673896 14 Au 14.411659 10.435342 5.748026 15 Au 7.159423 11.118608 6.864539 16 S 3.999349 8.201274 9.771106 17 S 16.294191 9.682795 4.451435 18 Au 12.577257 8.778299 7.145016 19 Au 10.922555 11.004534 9.428986 20 S 11.844853 12.021647 11.419208 21 Au 11.612176 10.441641 4.738120 22 S 12.414932 11.536851 2.710218 23 Au 12.613677 6.332030 8.581650 24 S 11.582134 16.190994 4.597770 25 S 11.120170 16.091006 9.678607 26 Au 10.410656 6.838091 6.998107 27 S 14.531533 5.429653 9.729066 28 Au 12.776702 6.298669 5.750535 29 S 14.729061 5.262611 4.792579 30 S 16.251321 9.810791 9.722740 31 Au 8.290315 5.759432 8.295612 32 S 6.642863 4.346715 9.339390 33 S 6.786946 4.679757 3.936120 34 S 6.985737 15.442444 4.013953 35 Au 9.992859 8.315774 9.398312 36 S 10.013738 6.843751 11.326809 37 Au 9.730877 8.318118 4.654435 38 S 10.425444 7.184369 2.606674 39 Au 7.067825 13.485508 8.186563 40 Au 5.549793 9.388398 5.546758 41 S 3.747007 8.220371 4.458340 42 S 6.491294 15.677563 9.001913 43 Au 5.349360 6.292397 9.541509 44 Au 5.279896 6.470179 4.168263 45 Au 8.804886 15.846728 9.390827 46 Au 9.283859 15.788575 4.365744 47 Au 15.379015 7.630004 9.718202 48 Au 15.473568 7.486578 4.602678 49 Au 10.793724 5.179216 3.773880 50 S 11.129357 2.997963 4.586852 51 Au 10.880166 3.072732 6.908879 52 Au 10.553572 4.883648 10.148675 53 S 10.756781 2.732439 9.220417 54 Au 13.893397 12.905501 3.928582 55 S 15.746041 14.022188 4.866806 56 Au 15.536147 13.834104 7.192081 57 Au 13.716264 12.948592 10.349690 58 S 15.694536 13.909192 9.532201 59 Au 5.607884 11.730581 3.631577 60 S 3.501078 12.415704 4.432404 61 Au 3.635237 12.486152 6.766613 62 Au 5.339956 11.958325 10.101201 63 S 3.370593 12.746537 9.075339 64 Au 9.951449 9.915771 7.000034 65 C 3.424263 8.889188 2.778957 66 C 7.450911 4.903500 2.236820 67 C 4.285351 8.725341 11.509859 68 C 7.137067 3.953084 11.067029 69 C 2.083292 11.513694 9.517555 70 C 3.353337 14.179865 3.946508 71 C 7.345058 9.364213 2.010935 72 C 8.147964 12.710237 11.830576 73 C 5.704929 15.600682 10.659104 74 C 11.401181 15.794900 11.470071 75 C 12.167638 16.137617 2.855947 76 C 6.910684 14.898590 2.256744 77 C 11.026754 12.579798 2.127303 78 C 15.461360 15.814816 4.600923 79 C 15.510529 15.702126 9.897178 80 C 12.504036 10.635881 12.415495 81 C 16.252416 10.343779 11.479478 82 C 14.177675 5.039652 11.493659 83 C 14.410581 4.696571 3.073788 84 C 15.984744 10.145206 2.699942 85 C 12.086421 7.844371 2.192340 86 C 9.677034 2.043725 3.995195 87 C 12.442137 2.150901 9.659565 88 C 11.490682 7.240589 12.330939 89 H 2.908420 8.113668 2.198957 90 H 4.348960 9.188346 2.275133 91 H 2.775393 9.764683 2.904107 92 H 6.671198 4.587930 1.531557 93 H 8.334277 4.260627 2.131853 94 H 7.735121 5.943750 2.046471 95 H 5.350822 8.718879 11.763292 96 H 3.736378 8.033205 12.160766 97 H 3.891616 9.743452 11.622320 98 H 7.924541 3.190686 11.015618 99 H 6.253758 3.547448 11.576123 100 H 7.507698 4.836208 11.596832 101 H 1.931996 11.561837 10.603544 102 H 2.380934 10.500223 9.223667 103 H 1.158240 11.799018 9.001187 104 H 2.418227 14.562592 4.375133 105 H 3.302546 14.222672 2.851085 106 H 4.202882 14.768021 4.312684 107 H 6.997175 8.746921 2.848149 108 H 8.311616 8.985544 1.655270 109 H 6.613166 9.349964 1.193266 110 H 8.362251 13.320929 10.944466 111 H 9.094313 12.358966 12.260969 112 H 7.592613 13.294813 12.575971 113 H 6.179971 14.853306 11.302098 114 H 4.651367 15.335821 10.505142 115 H 5.782622 16.596522 11.114148 116 H 10.964640 16.635758 12.024429 117 H 12.486301 15.761284 11.632180 118 H 10.956400 14.850057 11.799267 119 H 11.844682 17.066823 2.368555 120 H 11.767099 15.273807 2.319852 121 H 13.262083 16.086181 2.865247 122 H 5.942644 14.407768 2.096885 123 H 7.714281 14.194264 2.017687 124 H 6.988356 15.793604 1.625910 125 H 11.422042 13.265446 1.366919 126 H 10.562468 13.136952 2.949458 127 H 10.279662 11.917599 1.672041 128 H 15.480380 16.001747 3.519814 129 H 16.286502 16.356914 5.080213 130 H 14.505876 16.137215 5.030283 131 H 14.567003 16.093585 9.500307 132 H 16.359543 16.222474 9.435749 133 H 15.548662 15.826813 10.986790 134 H 11.646225 10.171523 12.915748 135 H 13.196445 11.038631 13.165176 136 H 13.006501 9.897840 11.781228 137 H 16.440248 11.424764 11.488816 138 H 17.069957 9.816118 11.987069 139 H 15.302269 10.128379 11.975200 140 H 13.217091 4.511504 11.548636 141 H 14.137223 5.943879 12.107253 142 H 14.989273 4.391162 11.847673 143 H 13.834795 3.765825 3.138729 144 H 15.382386 4.510152 2.599236 145 H 13.848197 5.438015 2.497541 146 H 16.126625 11.230277 2.617595 147 H 14.969536 9.884234 2.383178 148 H 16.723647 9.621081 2.080035 149 H 12.734609 7.886608 3.076480 150 H 11.952838 8.854385 1.786386 151 H 12.525395 7.189979 1.428142 152 H 8.735697 2.500734 4.320346 153 H 9.763220 1.027707 4.400484 154 H 9.726729 2.006643 2.899546 155 H 13.209280 2.859305 9.327122 156 H 12.593264 1.179834 9.171896 157 H 12.480142 2.024494 10.749101 158 H 12.342046 7.514677 11.698874 159 H 11.735637 6.368002 12.948337 160 H 11.214632 8.077962 12.981550 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.585E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.126810 Norm of Displacement of Cartesian Coordinates: 0.191774 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 101 -18978.9994276 -0.0000971 0.000632 0.040240 Step 101 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.970868E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.632171E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.402397E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599798Ha -20.4173876Ha 1.48E-02 46.2m 1 Ef -18978.592885Ha -20.4104748Ha 1.16E-02 46.2m 2 Ef -18978.600845Ha -20.4184352Ha 2.52E-03 46.2m 3 Ef -18978.600161Ha -20.4177512Ha 1.23E-03 46.2m 4 Ef -18978.600055Ha -20.4176453Ha 8.42E-04 46.3m 5 Ef -18978.600018Ha -20.4176081Ha 5.79E-04 46.3m 6 Ef -18978.600017Ha -20.4176065Ha 8.93E-05 46.3m 7 Ef -18978.600035Ha -20.4176251Ha 3.99E-05 46.3m 8 Ef -18978.600040Ha -20.4176297Ha 1.86E-05 46.3m 9 Ef -18978.600041Ha -20.4176310Ha 1.09E-05 46.4m 10 Ef -18978.600042Ha -20.4176319Ha 6.70E-06 46.4m 11 Ef -18978.600043Ha -20.4176330Ha 2.43E-06 46.4m 12 Ef -18978.600044Ha -20.4176335Ha 1.04E-06 46.4m 13 Ef -18978.600044Ha -20.4176336Ha 6.48E-07 46.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17225Ha -4.687eV Energy of Lowest Unoccupied Molecular Orbital: -0.12034Ha -3.275eV 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 15.491206 19.649847 17.740392 -0.000199 0.000145 0.000521 df S 13.527047 21.225261 21.552137 0.000483 -0.000253 -0.000030 df Au 16.747341 20.812971 8.693121 0.001071 0.000103 0.000062 df S 14.337756 20.996860 4.761214 -0.000316 -0.000377 0.000128 df Au 18.097388 24.176464 13.328641 -0.002878 0.000064 0.002774 df Au 22.095843 26.610735 16.060189 0.003132 0.001950 0.001757 df Au 13.889224 25.477520 10.149939 -0.000329 0.002082 0.000173 df Au 14.568145 15.440440 13.055082 0.001765 -0.002345 -0.000463 df Au 10.507972 17.749275 15.836376 -0.003410 -0.002389 0.000058 df Au 15.666994 10.966836 10.298743 -0.003135 -0.002119 0.000511 df Au 23.383723 22.305871 13.424385 -0.000329 -0.000340 -0.000159 df Au 26.921795 19.873614 16.255024 -0.000767 0.000084 -0.001089 df Au 22.284980 26.524063 10.721879 0.001625 -0.002624 -0.000540 df Au 27.238151 19.724070 10.863816 0.001146 -0.000741 0.000198 df Au 13.530771 21.018240 12.974440 0.000344 0.003768 0.000851 df S 7.566465 15.509054 18.479292 0.000187 0.000119 0.000178 df S 30.796231 18.298869 8.416144 0.000211 -0.000042 -0.000049 df Au 23.764706 16.591795 13.499722 0.000790 0.001763 0.001804 df Au 20.647154 20.795049 17.820048 0.000421 0.000577 0.000542 df S 22.389217 22.708297 21.585338 0.000141 -0.001175 -0.000177 df Au 21.945713 19.722196 8.958462 -0.000215 -0.000083 -0.000493 df S 23.466483 21.791804 5.129836 -0.000908 -0.000031 0.000140 df Au 23.829177 11.965559 16.216770 0.001990 -0.000392 -0.000492 df S 21.891367 30.590009 8.685954 -0.000157 0.000380 0.000498 df S 21.010718 30.409363 18.289612 -0.001968 -0.000138 -0.001330 df Au 19.668177 12.924421 13.225260 -0.002471 -0.000875 0.002636 df S 27.453491 10.263944 18.382882 -0.000930 0.000164 0.001526 df Au 24.138293 11.905402 10.868617 -0.001370 0.000618 -0.000086 df S 27.827771 9.950544 9.057101 0.000168 0.000182 -0.000391 df S 30.710785 18.540824 18.375293 -0.000771 0.000514 0.001448 df Au 15.661447 10.885440 15.674277 0.003044 0.002630 -0.000261 df S 12.544085 8.215693 17.637161 -0.000129 -0.000099 0.000371 df S 12.821122 8.847501 7.440116 0.000085 0.000095 0.000148 df S 13.200918 29.183796 7.579585 -0.000224 -0.000064 0.000058 df Au 18.883685 15.711078 17.765439 -0.003756 0.000362 -0.000178 df S 18.920750 12.926011 21.407907 0.001888 -0.000283 -0.000450 df Au 18.381287 15.716005 8.795855 -0.000230 0.000213 0.000222 df S 19.696172 13.572567 4.928261 -0.000001 -0.000474 0.000470 df Au 13.356670 25.489121 15.464768 0.001086 -0.003101 -0.000629 df Au 10.487290 17.750934 10.487703 0.002646 0.001340 0.000707 df S 7.076634 15.535436 8.441633 0.000568 0.000633 -0.000146 df S 12.262950 29.632883 17.002511 -0.000289 -0.000327 0.000064 df Au 10.108882 11.896533 18.032216 0.000029 -0.000120 -0.000422 df Au 9.973227 12.229343 7.886361 -0.000347 -0.000270 -0.000359 df Au 16.634805 29.947265 17.744483 -0.000096 0.000554 0.000386 df Au 17.544446 29.844744 8.242159 0.000286 -0.000143 0.000082 df Au 29.058622 14.421054 18.364543 0.001132 -0.000315 -0.002711 df Au 29.237162 14.151124 8.698597 -0.000464 0.000178 0.000788 df Au 20.392139 9.785517 7.130746 0.000817 0.000143 -0.000377 df S 21.027955 5.665288 8.668469 -0.000490 0.000059 0.000043 df Au 20.557469 5.808544 13.055700 -0.000213 0.000027 0.000091 df Au 19.939390 9.225565 19.178060 0.000286 -0.000244 0.000341 df S 20.326203 5.163129 17.422259 -0.000015 0.000361 -0.000054 df Au 26.259028 24.382294 7.434772 0.000159 0.000513 -0.000039 df S 29.755694 26.499556 9.207589 -0.000157 0.000143 0.000131 df Au 29.358371 26.147484 13.601630 0.000443 -0.000670 -0.000224 df Au 25.923109 24.466589 19.559322 -0.000849 0.001785 -0.000031 df S 29.660047 26.298840 18.023258 0.000377 -0.000619 0.000010 df Au 10.604907 22.172553 6.864129 -0.000011 0.000097 -0.000221 df S 6.625052 23.476213 8.371500 0.000301 0.000212 0.000278 df Au 6.864263 23.604145 12.783159 -0.000457 -0.000202 -0.000286 df Au 10.092199 22.602092 19.083934 -0.000376 -0.000485 -0.000038 df S 6.363555 24.082068 17.148289 0.000174 0.000418 0.000123 df Au 18.806452 18.741064 13.232110 0.001765 -0.000589 -0.008377 df C 6.465748 16.799905 5.268015 -0.000311 -0.000012 -0.000162 df C 14.071461 9.273328 4.227114 0.000234 0.000020 0.000067 df C 8.128346 16.489005 21.764220 -0.000378 0.000223 0.000030 df C 13.480519 7.454980 20.894613 0.000205 -0.000083 0.000065 df C 3.936664 21.743950 17.982703 -0.000345 0.000383 -0.000110 df C 6.350642 26.811921 7.456643 -0.000142 -0.000039 -0.000179 df C 13.887063 17.692330 3.805391 0.000102 0.000036 0.000064 df C 15.402357 24.034689 22.341215 -0.000200 0.000151 -0.000233 df C 10.768278 29.479734 20.129651 -0.000107 0.000207 -0.000100 df C 21.539822 29.845530 21.675326 0.000308 0.000054 0.000039 df C 22.994612 30.483457 5.393354 -0.000815 -0.000167 -0.000000 df C 13.057519 28.159681 4.260258 -0.000317 -0.000052 -0.000064 df C 20.845328 23.759891 4.021864 0.000046 -0.000285 0.000523 df C 29.214861 29.887211 8.699349 0.000336 -0.000142 -0.000105 df C 29.282805 29.685499 18.705643 -0.000167 -0.000191 -0.000017 df C 23.635833 20.083210 23.457855 0.000030 0.000093 -0.000294 df C 30.715901 19.551215 21.694094 -0.000007 0.000103 0.000175 df C 26.789042 9.521679 21.716185 0.000244 -0.000146 0.000142 df C 27.227339 8.879948 5.810221 -0.000053 -0.000412 0.000020 df C 30.219245 19.174321 5.104528 -0.000147 -0.000105 -0.000105 df C 22.835279 14.817648 4.142522 -0.000126 0.000393 0.000127 df C 18.282981 3.863212 7.552577 0.000188 0.000408 0.000101 df C 23.513040 4.069681 18.252305 -0.000222 -0.000080 0.000156 df C 21.715480 13.671229 23.301371 0.000119 0.000176 -0.000221 df H 5.489863 15.335491 4.171432 0.000040 -0.000034 0.000114 df H 8.213448 17.363797 4.315971 -0.000005 0.000063 0.000072 df H 5.241806 18.455947 5.504216 0.000096 -0.000026 0.000062 df H 12.596843 8.676268 2.896219 -0.000026 0.000037 -0.000029 df H 15.742096 8.060661 4.025796 -0.000078 -0.000087 -0.000010 df H 14.606337 11.239920 3.867999 -0.000033 0.000023 -0.000028 df H 10.145153 16.474849 22.229222 0.000032 -0.000095 0.000073 df H 7.100971 15.175415 22.996825 0.000021 -0.000014 -0.000023 df H 7.385383 18.411999 21.988521 0.000181 -0.000015 -0.000048 df H 14.963650 6.009805 20.789294 -0.000022 0.000038 -0.000032 df H 11.811747 6.687704 21.857383 0.000010 0.000033 -0.000018 df H 14.187103 9.116231 21.904252 -0.000061 0.000033 0.000051 df H 3.654602 21.830332 20.035419 0.000146 -0.000264 0.000001 df H 4.504403 19.831799 17.422786 0.000045 -0.000103 0.000049 df H 2.187318 22.280919 17.008489 0.000156 -0.000232 -0.000161 df H 4.580048 27.531532 8.261997 0.000024 -0.000032 0.000054 df H 6.262840 26.896004 5.386667 0.000014 0.000025 0.000020 df H 7.952404 27.922424 8.158455 -0.000002 0.000037 0.000088 df H 13.234952 16.526483 5.390154 -0.000084 0.000026 -0.000041 df H 15.712393 16.978783 3.128170 0.000007 0.000024 -0.000087 df H 12.499374 17.663577 2.264103 -0.000034 -0.000068 -0.000008 df H 15.803565 25.186190 20.663894 0.000024 -0.000015 -0.000001 df H 17.192671 23.374633 23.153447 -0.000009 0.000021 0.000131 df H 14.355558 25.141299 23.750387 0.000021 -0.000048 0.000094 df H 11.664712 28.065461 21.343415 0.000002 -0.000030 0.000018 df H 8.778924 28.977012 19.832549 0.000065 -0.000050 0.000004 df H 10.910250 31.358988 20.996275 0.000115 -0.000044 -0.000036 df H 20.715151 31.433498 22.724719 -0.000121 -0.000049 0.000021 df H 23.589925 29.777376 21.982584 -0.000030 -0.000019 -0.000049 df H 20.695244 28.060897 22.294572 -0.000021 0.000064 -0.000017 df H 22.392851 32.242647 4.473318 0.000274 0.000127 0.000083 df H 22.231911 28.852721 4.382227 0.000122 -0.000076 0.000021 df H 25.063024 30.378479 5.408742 0.000135 0.000067 -0.000095 df H 11.226624 27.236077 3.955761 0.000039 0.000038 -0.000004 df H 14.574004 26.826454 3.807139 0.000081 0.000044 -0.000041 df H 13.208853 29.851218 3.068856 0.000021 0.000036 -0.000011 df H 21.592647 25.052426 2.582292 -0.000027 0.000066 -0.000059 df H 19.968364 24.815622 5.573626 -0.000057 -0.000239 -0.000044 df H 19.434732 22.505858 3.164640 0.000016 0.000135 -0.000146 df H 29.261618 30.236700 6.656065 -0.000248 0.000046 -0.000014 df H 30.765296 30.915690 9.614673 -0.000223 0.000116 0.000151 df H 27.402623 30.492848 9.498335 -0.000115 0.000058 -0.000018 df H 27.497675 30.408700 17.945387 0.000154 -0.000028 -0.000012 df H 30.883448 30.680580 17.839583 0.000189 -0.000030 -0.000060 df H 29.345806 29.925164 20.764659 0.000284 -0.000108 0.000011 df H 22.013482 19.202755 24.398108 -0.000024 -0.000046 -0.000051 df H 24.941827 20.839350 24.879617 0.000085 -0.000023 0.000013 df H 24.586613 18.692817 22.255557 0.000013 -0.000069 0.000044 df H 31.080144 21.592323 21.709611 0.000009 0.000022 -0.000039 df H 32.255985 18.547317 22.654012 -0.000035 -0.000018 -0.000045 df H 28.918783 19.152912 22.631561 0.000059 -0.000059 0.000002 df H 24.970475 8.529355 21.822210 -0.000100 0.000119 0.000047 df H 26.718299 11.228602 22.878333 -0.000113 0.000003 -0.000113 df H 28.320229 8.290927 22.380904 -0.000023 0.000004 0.000002 df H 26.148644 7.115216 5.932775 -0.000102 0.000149 0.000014 df H 29.064038 8.537836 4.909873 0.000009 0.000028 0.000009 df H 26.156145 10.275747 4.722693 0.000111 0.000102 -0.000079 df H 30.501543 21.222694 4.947842 0.000003 0.000022 -0.000014 df H 28.298638 18.691879 4.504858 -0.000006 0.000012 0.000020 df H 31.611317 18.174800 3.935689 0.000077 0.000099 0.000015 df H 24.061856 14.897140 5.812053 0.000081 -0.000146 0.000019 df H 22.584060 16.725492 3.373061 -0.000048 -0.000046 -0.000076 df H 23.663636 13.578314 2.699839 0.000081 -0.000023 0.000048 df H 16.504597 4.725724 8.170086 0.000041 -0.000010 -0.000019 df H 18.446642 1.942176 8.316163 0.000052 -0.000107 -0.000033 df H 18.373922 3.794447 5.481945 0.000119 -0.000106 -0.000046 df H 24.960922 5.408964 17.620403 0.000024 -0.000023 0.000018 df H 23.800967 2.233119 17.334775 -0.000034 0.000022 0.000038 df H 23.586266 3.835759 20.311705 -0.000146 -0.000048 0.000021 df H 23.325419 14.182633 22.105684 0.000028 -0.000023 -0.000023 df H 22.172279 12.023609 24.472574 -0.000033 -0.000023 0.000113 df H 21.199909 15.256194 24.530317 -0.000027 -0.000141 0.000157 df binding energy -20.8171072Ha -566.46255eV -13063.193kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0828576Ha Electrostatic = 5.0202965Ha Exchange-correlation = 7.3390052Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994735Ha ===================== Total DFT-D energy = -18978.9995172Ha Total Energy Binding E Time Iter Ef -18978.999517Ha -20.8171072Ha 46.6m 15 Df binding energy extrapolated to T=0K -20.8171072 Ha -566.46255 eV Evaluating last optimization step: Predicted energy change = -0.585E-04 Ha Actual energy change = -0.897E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.197593 10.398251 9.387811 2 S 7.158205 11.231924 11.404900 3 Au 8.862311 11.013750 4.600201 4 S 7.587214 11.111060 2.519526 5 Au 9.576725 12.793634 7.053213 6 Au 11.692617 14.081794 8.498686 7 Au 7.349861 13.482123 5.371116 8 Au 7.709130 8.170729 6.908452 9 Au 5.560579 9.392512 8.380249 10 Au 8.290616 5.803400 5.449860 11 Au 12.374134 11.803758 7.103879 12 Au 14.246400 10.516664 8.601788 13 Au 11.792703 14.035930 5.673774 14 Au 14.413809 10.437528 5.748884 15 Au 7.160175 11.122374 6.865778 16 S 4.004001 8.207038 9.778820 17 S 16.296664 9.683344 4.453631 18 Au 12.575741 8.780000 7.143745 19 Au 10.926003 11.004266 9.429963 20 S 11.847863 12.016713 11.422469 21 Au 11.613171 10.436537 4.740614 22 S 12.417928 11.531726 2.714592 23 Au 12.609858 6.331901 8.581545 24 S 11.584413 16.187536 4.596409 25 S 11.118393 16.091942 9.678446 26 Au 10.407951 6.839309 6.998506 27 S 14.527762 5.431445 9.727802 28 Au 12.773434 6.300067 5.751424 29 S 14.725822 5.265601 4.792811 30 S 16.251448 9.811381 9.723787 31 Au 8.287681 5.760327 8.294470 32 S 6.638044 4.347557 9.333184 33 S 6.784646 4.681896 3.937140 34 S 6.985625 15.443400 4.010944 35 Au 9.992816 8.313945 9.401065 36 S 10.012430 6.840151 11.328576 37 Au 9.726958 8.316552 4.654566 38 S 10.422765 7.182293 2.607924 39 Au 7.068046 13.488262 8.183603 40 Au 5.549635 9.393390 5.549853 41 S 3.744794 8.220999 4.467120 42 S 6.489274 15.681046 8.997342 43 Au 5.349390 6.295374 9.542238 44 Au 5.277604 6.471490 4.173283 45 Au 8.802760 15.847410 9.389976 46 Au 9.284121 15.793158 4.361563 47 Au 15.377160 7.631293 9.718097 48 Au 15.471640 7.488452 4.603099 49 Au 10.791055 5.178273 3.773428 50 S 11.127515 2.997941 4.587156 51 Au 10.878544 3.073749 6.908779 52 Au 10.551471 4.881959 10.148592 53 S 10.756163 2.732210 9.219463 54 Au 13.895679 12.902554 3.934312 55 S 15.746035 14.022961 4.872446 56 Au 15.535781 13.836652 7.197672 57 Au 13.717919 12.947162 10.350347 58 S 15.695421 13.916747 9.537497 59 Au 5.611875 11.733210 3.632340 60 S 3.505827 12.423077 4.430007 61 Au 3.632412 12.490776 6.764556 62 Au 5.340562 11.960512 10.098783 63 S 3.367449 12.743682 9.074484 64 Au 9.951946 9.917344 7.002131 65 C 3.421527 8.890127 2.787714 66 C 7.446296 4.907234 2.236892 67 C 4.301336 8.725606 11.517129 68 C 7.133584 3.945006 11.056953 69 C 2.083193 11.506403 9.516037 70 C 3.360615 14.188257 3.945886 71 C 7.348717 9.362378 2.013726 72 C 8.150576 12.718610 11.822462 73 C 5.698327 15.600004 10.652152 74 C 11.398383 15.793574 11.470088 75 C 12.168224 16.131151 2.854040 76 C 6.909741 14.901462 2.254431 77 C 11.030873 12.573193 2.128279 78 C 15.459838 15.815631 4.603497 79 C 15.495793 15.708890 9.898600 80 C 12.507544 10.627577 12.413362 81 C 16.254155 10.346058 11.480020 82 C 14.176151 5.038656 11.491710 83 C 14.408087 4.699066 3.074637 84 C 15.991336 10.146614 2.701200 85 C 12.083909 7.841162 2.192128 86 C 9.674937 2.044324 3.996652 87 C 12.442565 2.153582 9.658704 88 C 11.491337 7.234503 12.330554 89 H 2.905110 8.115192 2.207427 90 H 4.346369 9.188525 2.283913 91 H 2.773844 9.766467 2.912706 92 H 6.665962 4.591283 1.532613 93 H 8.330359 4.265518 2.130360 94 H 7.729340 5.947909 2.046857 95 H 5.368584 8.718114 11.763197 96 H 3.757672 8.030484 12.169396 97 H 3.908176 9.743210 11.635824 98 H 7.918423 3.180252 11.001220 99 H 6.250507 3.538981 11.566429 100 H 7.507492 4.824102 11.591231 101 H 1.933932 11.552114 10.602287 102 H 2.383628 10.494536 9.219741 103 H 1.157479 11.790555 9.000505 104 H 2.423657 14.569059 4.372060 105 H 3.314152 14.232753 2.850502 106 H 4.208231 14.775910 4.317268 107 H 7.003635 8.745438 2.852347 108 H 8.314640 8.984785 1.655356 109 H 6.614384 9.347163 1.198112 110 H 8.362887 13.327958 10.934862 111 H 9.097970 12.369323 12.252277 112 H 7.596634 13.304202 12.568164 113 H 6.172700 14.851602 11.294449 114 H 4.645607 15.333974 10.494933 115 H 5.773455 16.594462 11.110750 116 H 10.961986 16.633891 12.025403 117 H 12.483251 15.757509 11.632683 118 H 10.951452 14.849187 11.797779 119 H 11.849786 17.062074 2.367178 120 H 11.764621 15.268202 2.318975 121 H 13.262781 16.075599 2.862183 122 H 5.940873 14.412711 2.093299 123 H 7.712231 14.195948 2.014651 124 H 6.989824 15.796585 1.623969 125 H 11.426337 13.257173 1.366490 126 H 10.566803 13.131861 2.949436 127 H 10.284417 11.909587 1.674656 128 H 15.484581 16.000572 3.522238 129 H 16.280293 16.359879 5.087866 130 H 14.500844 16.136120 5.026302 131 H 14.551143 16.091591 9.496290 132 H 16.342817 16.235464 9.440301 133 H 15.529132 15.835715 10.988184 134 H 11.649033 10.161660 12.910923 135 H 13.198647 11.027709 13.165726 136 H 13.010675 9.891813 11.777134 137 H 16.446904 11.426165 11.488232 138 H 17.069132 9.814818 11.987987 139 H 15.303161 10.135285 11.976106 140 H 13.213806 4.513541 11.547816 141 H 14.138715 5.941920 12.106693 142 H 14.986420 4.387370 11.843464 143 H 13.837267 3.765210 3.139489 144 H 15.380027 4.518028 2.598193 145 H 13.841236 5.437691 2.499142 146 H 16.140721 11.230566 2.618285 147 H 14.974994 9.891316 2.383868 148 H 16.727989 9.617690 2.082677 149 H 12.732986 7.883227 3.075606 150 H 11.950970 8.850749 1.784947 151 H 12.522257 7.185334 1.428694 152 H 8.733857 2.500745 4.323424 153 H 9.761543 1.027755 4.400724 154 H 9.723061 2.007935 2.900920 155 H 13.208751 2.862300 9.324315 156 H 12.594929 1.181715 9.173168 157 H 12.481314 2.029796 10.748491 158 H 12.343280 7.505126 11.697824 159 H 11.733065 6.362620 12.950328 160 H 11.218508 8.073230 12.980885 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.635E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.014035 Norm of Displacement of Cartesian Coordinates: 0.022067 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 102 -18978.9995172 -0.0000897 0.000536 0.005835 Step 102 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.896522E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.535655E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.583480E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600047Ha -20.4176370Ha 1.48E-02 46.6m 1 Ef -18978.592888Ha -20.4104780Ha 1.16E-02 46.7m 2 Ef -18978.600855Ha -20.4184447Ha 2.52E-03 46.7m 3 Ef -18978.600166Ha -20.4177559Ha 1.23E-03 46.7m 4 Ef -18978.600061Ha -20.4176514Ha 8.50E-04 46.7m 5 Ef -18978.600024Ha -20.4176138Ha 5.92E-04 46.7m 6 Ef -18978.600020Ha -20.4176097Ha 8.93E-05 46.8m 7 Ef -18978.600039Ha -20.4176290Ha 3.91E-05 46.8m 8 Ef -18978.600043Ha -20.4176330Ha 1.79E-05 46.8m 9 Ef -18978.600044Ha -20.4176342Ha 1.08E-05 46.8m 10 Ef -18978.600046Ha -20.4176358Ha 5.06E-06 46.8m 11 Ef -18978.600047Ha -20.4176368Ha 2.08E-06 46.9m 12 Ef -18978.600047Ha -20.4176373Ha 9.10E-07 46.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17225Ha -4.687eV Energy of Lowest Unoccupied Molecular Orbital: -0.12034Ha -3.275eV 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 15.491445 19.650147 17.740536 -0.000218 0.000159 0.000527 df S 13.527924 21.226872 21.551843 0.000502 -0.000256 -0.000034 df Au 16.747340 20.813212 8.693567 0.001055 0.000108 0.000058 df S 14.338434 20.997239 4.761480 -0.000294 -0.000344 0.000137 df Au 18.097378 24.176345 13.328754 -0.002867 0.000047 0.002774 df Au 22.095528 26.610834 16.060393 0.003124 0.001963 0.001765 df Au 13.889405 25.478033 10.149461 -0.000339 0.002072 0.000170 df Au 14.568024 15.440852 13.055624 0.001766 -0.002348 -0.000447 df Au 10.508490 17.749699 15.837054 -0.003397 -0.002388 0.000053 df Au 15.666116 10.967012 10.298800 -0.003149 -0.002132 0.000502 df Au 23.383682 22.305963 13.424387 -0.000324 -0.000350 -0.000166 df Au 26.922195 19.874325 16.254762 -0.000760 0.000102 -0.001090 df Au 22.284500 26.523782 10.721726 0.001619 -0.002618 -0.000555 df Au 27.238314 19.724497 10.863714 0.001143 -0.000728 0.000191 df Au 13.530780 21.018978 12.974767 0.000341 0.003775 0.000858 df S 7.567493 15.510212 18.481403 0.000171 0.000131 0.000175 df S 30.796357 18.298886 8.416113 0.000211 -0.000041 -0.000048 df Au 23.764207 16.592194 13.499377 0.000760 0.001767 0.001782 df Au 20.647496 20.794943 17.820303 0.000417 0.000585 0.000533 df S 22.389508 22.707421 21.586101 0.000126 -0.001192 -0.000148 df Au 21.945668 19.721367 8.958986 -0.000211 -0.000083 -0.000486 df S 23.467252 21.790705 5.130671 -0.000927 -0.000043 0.000143 df Au 23.828275 11.965560 16.216704 0.001992 -0.000407 -0.000493 df S 21.891789 30.589224 8.685557 -0.000136 0.000348 0.000521 df S 21.010299 30.409415 18.289807 -0.001964 -0.000129 -0.001346 df Au 19.667455 12.924738 13.225391 -0.002469 -0.000885 0.002640 df S 27.452722 10.264277 18.382401 -0.000950 0.000169 0.001541 df Au 24.137402 11.905724 10.868722 -0.001374 0.000623 -0.000077 df S 27.826835 9.951042 9.057012 0.000166 0.000186 -0.000401 df S 30.710694 18.540865 18.375545 -0.000776 0.000512 0.001464 df Au 15.660879 10.885551 15.674139 0.003037 0.002633 -0.000265 df S 12.543134 8.215898 17.636102 -0.000115 -0.000091 0.000399 df S 12.820778 8.847503 7.440247 0.000101 0.000112 0.000165 df S 13.201044 29.184014 7.578356 -0.000243 -0.000084 0.000015 df Au 18.883535 15.710778 17.766079 -0.003749 0.000345 -0.000176 df S 18.920333 12.925285 21.408285 0.001888 -0.000299 -0.000443 df Au 18.380351 15.715826 8.795794 -0.000231 0.000195 0.000202 df S 19.695090 13.572348 4.928288 -0.000012 -0.000494 0.000488 df Au 13.356316 25.489945 15.464116 0.001083 -0.003128 -0.000630 df Au 10.486989 17.752097 10.488545 0.002667 0.001371 0.000715 df S 7.076287 15.535058 8.443530 0.000541 0.000605 -0.000128 df S 12.262599 29.633919 17.001579 -0.000278 -0.000313 0.000051 df Au 10.108863 11.897123 18.032766 0.000036 -0.000120 -0.000412 df Au 9.972813 12.229073 7.887518 -0.000346 -0.000274 -0.000369 df Au 16.634363 29.947477 17.744440 -0.000097 0.000544 0.000395 df Au 17.544488 29.845864 8.240900 0.000275 -0.000117 0.000069 df Au 29.058395 14.421157 18.364550 0.001140 -0.000322 -0.002719 df Au 29.236520 14.151387 8.698413 -0.000468 0.000165 0.000787 df Au 20.391192 9.785612 7.130765 0.000812 0.000163 -0.000386 df S 21.027441 5.665426 8.668349 -0.000495 0.000058 0.000046 df Au 20.557204 5.808481 13.055545 -0.000213 0.000027 0.000094 df Au 19.938919 9.225209 19.177965 0.000291 -0.000239 0.000341 df S 20.326206 5.162943 17.421998 -0.000023 0.000366 -0.000062 df Au 26.259583 24.381551 7.435841 0.000175 0.000503 -0.000025 df S 29.755575 26.499762 9.208824 -0.000162 0.000131 0.000132 df Au 29.358088 26.148134 13.602895 0.000435 -0.000674 -0.000216 df Au 25.923221 24.466281 19.559659 -0.000843 0.001787 -0.000053 df S 29.659952 26.300296 18.024464 0.000405 -0.000609 0.000007 df Au 10.605501 22.173158 6.864399 -0.000020 0.000106 -0.000202 df S 6.625690 23.477482 8.370970 0.000310 0.000199 0.000273 df Au 6.864160 23.604553 12.782692 -0.000454 -0.000194 -0.000295 df Au 10.092572 22.602484 19.083452 -0.000370 -0.000488 -0.000041 df S 6.363168 24.081119 17.147969 0.000179 0.000426 0.000116 df Au 18.806388 18.741374 13.232587 0.001781 -0.000563 -0.008369 df C 6.466020 16.799475 5.269715 -0.000296 -0.000007 -0.000154 df C 14.070461 9.273795 4.227016 0.000216 0.000018 0.000053 df C 8.132605 16.489151 21.766040 -0.000367 0.000216 0.000021 df C 13.479813 7.453491 20.892784 0.000197 -0.000062 0.000007 df C 3.936921 21.742100 17.982306 -0.000366 0.000349 -0.000085 df C 6.352236 26.813483 7.456591 -0.000136 -0.000020 -0.000195 df C 13.887470 17.692528 3.805648 0.000103 0.000006 0.000055 df C 15.403265 24.036464 22.339837 -0.000207 0.000140 -0.000238 df C 10.766837 29.479720 20.128176 -0.000113 0.000193 -0.000105 df C 21.538866 29.845165 21.675600 0.000315 0.000060 0.000043 df C 22.995422 30.482238 5.393050 -0.000827 -0.000161 -0.000013 df C 13.058117 28.159747 4.259341 -0.000319 -0.000032 -0.000024 df C 20.846349 23.758735 4.022001 0.000044 -0.000286 0.000491 df C 29.214858 29.887498 8.699913 0.000340 -0.000095 -0.000106 df C 29.279647 29.686786 18.706101 -0.000182 -0.000191 -0.000025 df C 23.635841 20.082117 23.458469 0.000039 0.000080 -0.000295 df C 30.716061 19.551756 21.694161 -0.000004 0.000118 0.000167 df C 26.788961 9.521196 21.715536 0.000252 -0.000140 0.000126 df C 27.226278 8.880615 5.810236 -0.000064 -0.000397 0.000048 df C 30.220214 19.174419 5.104307 -0.000153 -0.000096 -0.000120 df C 22.834323 14.817171 4.142502 -0.000127 0.000390 0.000127 df C 18.282465 3.863342 7.552607 0.000197 0.000410 0.000098 df C 23.513367 4.070175 18.251874 -0.000219 -0.000083 0.000154 df C 21.715380 13.670127 23.301372 0.000126 0.000164 -0.000245 df H 5.490204 15.335212 4.172836 0.000041 -0.000034 0.000106 df H 8.213976 17.363054 4.317992 -0.000010 0.000059 0.000072 df H 5.242262 18.455737 5.505422 0.000097 -0.000025 0.000055 df H 12.595723 8.676554 2.896375 -0.000022 0.000036 -0.000024 df H 15.741356 8.061528 4.025298 -0.000071 -0.000085 -0.000011 df H 14.604998 11.240505 3.868014 -0.000027 0.000023 -0.000026 df H 10.149913 16.475097 22.228872 0.000032 -0.000099 0.000075 df H 7.106806 15.174943 22.999321 0.000022 -0.000016 -0.000021 df H 7.389529 18.411948 21.991804 0.000180 -0.000014 -0.000046 df H 14.962381 6.007791 20.786709 -0.000026 0.000034 -0.000024 df H 11.811094 6.686231 21.855723 0.000011 0.000025 -0.000010 df H 14.187174 9.113960 21.903182 -0.000059 0.000033 0.000054 df H 3.654952 21.828416 20.035008 0.000147 -0.000256 -0.000006 df H 4.505264 19.830230 17.422140 0.000045 -0.000098 0.000042 df H 2.187491 22.278809 17.008108 0.000160 -0.000228 -0.000163 df H 4.581432 27.533056 8.261500 0.000027 -0.000037 0.000058 df H 6.265196 26.897907 5.386622 0.000016 0.000023 0.000025 df H 7.953853 27.923617 8.159285 -0.000006 0.000039 0.000094 df H 13.236096 16.526614 5.390663 -0.000080 0.000023 -0.000038 df H 15.712612 16.979216 3.127718 0.000004 0.000025 -0.000084 df H 12.499175 17.663780 2.264882 -0.000039 -0.000069 -0.000010 df H 15.804134 25.187689 20.662226 0.000026 -0.000012 -0.000002 df H 17.193750 23.376633 23.151868 -0.000011 0.000022 0.000131 df H 14.356807 25.143397 23.749013 0.000023 -0.000048 0.000096 df H 11.662953 28.065051 21.341698 0.000002 -0.000028 0.000015 df H 8.777611 28.977003 19.830258 0.000066 -0.000046 0.000004 df H 10.908302 31.358598 20.995752 0.000111 -0.000043 -0.000025 df H 20.714324 31.433172 22.725034 -0.000126 -0.000052 0.000022 df H 23.588897 29.776449 21.983142 -0.000032 -0.000023 -0.000049 df H 20.693746 28.060681 22.294572 -0.000025 0.000064 -0.000014 df H 22.394400 32.241639 4.472969 0.000279 0.000127 0.000089 df H 22.232263 28.851688 4.381986 0.000125 -0.000079 0.000027 df H 25.063820 30.376498 5.408666 0.000142 0.000066 -0.000096 df H 11.227075 27.236547 3.954437 0.000038 0.000038 -0.000006 df H 14.574377 26.826126 3.806581 0.000084 0.000043 -0.000041 df H 13.210156 29.851086 3.067737 0.000025 0.000033 -0.000012 df H 21.593800 25.051392 2.582650 -0.000034 0.000069 -0.000048 df H 19.969089 24.814385 5.573678 -0.000054 -0.000235 -0.000035 df H 19.436094 22.504452 3.164674 0.000031 0.000131 -0.000137 df H 29.262968 30.236536 6.656601 -0.000245 0.000038 -0.000011 df H 30.764692 30.916021 9.616115 -0.000229 0.000108 0.000152 df H 27.402062 30.493073 9.497632 -0.000115 0.000053 -0.000025 df H 27.494275 30.408184 17.944789 0.000157 -0.000033 -0.000013 df H 30.879852 30.683099 17.840644 0.000193 -0.000029 -0.000055 df H 29.341574 29.926889 20.765107 0.000291 -0.000111 0.000013 df H 22.013208 19.201619 24.398187 -0.000025 -0.000040 -0.000049 df H 24.941324 20.838141 24.880756 0.000078 -0.000022 0.000017 df H 24.586933 18.691929 22.256214 0.000010 -0.000063 0.000045 df H 31.081398 21.592666 21.709358 0.000010 0.000019 -0.000039 df H 32.255545 18.547171 22.654331 -0.000035 -0.000022 -0.000042 df H 28.918688 19.154602 22.631642 0.000057 -0.000062 0.000005 df H 24.970185 8.529242 21.821793 -0.000105 0.000117 0.000049 df H 26.718879 11.227756 22.878247 -0.000113 -0.000003 -0.000117 df H 28.320022 8.289909 22.379535 -0.000022 0.000006 0.000002 df H 26.149006 7.114982 5.932754 -0.000098 0.000146 0.000011 df H 29.062902 8.539966 4.909163 0.000012 0.000028 0.000005 df H 26.153664 10.275699 4.723211 0.000117 0.000101 -0.000084 df H 30.504249 21.222513 4.947377 0.000009 0.000020 -0.000015 df H 28.299312 18.693292 4.504588 -0.000004 0.000010 0.000022 df H 31.611612 18.173641 3.935736 0.000077 0.000098 0.000016 df H 24.060886 14.896687 5.812036 0.000082 -0.000145 0.000016 df H 22.583347 16.725022 3.372971 -0.000045 -0.000043 -0.000074 df H 23.662689 13.577682 2.699953 0.000085 -0.000025 0.000050 df H 16.504121 4.725656 8.170523 0.000040 -0.000010 -0.000016 df H 18.446326 1.942205 8.315888 0.000051 -0.000107 -0.000032 df H 18.373046 3.794939 5.481960 0.000118 -0.000104 -0.000043 df H 24.960967 5.409576 17.619536 0.000027 -0.000021 0.000017 df H 23.801504 2.233449 17.334754 -0.000032 0.000024 0.000041 df H 23.586910 3.836761 20.311323 -0.000145 -0.000046 0.000022 df H 23.325441 14.180790 22.105548 0.000026 -0.000019 -0.000021 df H 22.171562 12.022727 24.473126 -0.000041 -0.000017 0.000120 df H 21.200428 15.255554 24.530010 -0.000024 -0.000139 0.000164 df binding energy -20.8171197Ha -566.46289eV -13063.201kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0865044Ha Electrostatic = 5.0238613Ha Exchange-correlation = 7.3390835Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994824Ha ===================== Total DFT-D energy = -18978.9995297Ha Total Energy Binding E Time Iter Ef -18978.999530Ha -20.8171197Ha 47.0m 14 Df binding energy extrapolated to T=0K -20.8171197 Ha -566.46289 eV Evaluating last optimization step: Predicted energy change = -0.635E-04 Ha Actual energy change = -0.125E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.197720 10.398410 9.387887 2 S 7.158669 11.232777 11.404744 3 Au 8.862311 11.013878 4.600437 4 S 7.587573 11.111260 2.519667 5 Au 9.576720 12.793571 7.053273 6 Au 11.692450 14.081847 8.498794 7 Au 7.349957 13.482394 5.370864 8 Au 7.709066 8.170947 6.908739 9 Au 5.560854 9.392736 8.380608 10 Au 8.290152 5.803493 5.449891 11 Au 12.374112 11.803807 7.103880 12 Au 14.246612 10.517040 8.601650 13 Au 11.792450 14.035781 5.673693 14 Au 14.413895 10.437754 5.748830 15 Au 7.160181 11.122764 6.865951 16 S 4.004545 8.207651 9.779937 17 S 16.296730 9.683354 4.453615 18 Au 12.575477 8.780211 7.143562 19 Au 10.926184 11.004210 9.430098 20 S 11.848018 12.016250 11.422873 21 Au 11.613148 10.436098 4.740891 22 S 12.418335 11.531144 2.715034 23 Au 12.609380 6.331902 8.581510 24 S 11.584636 16.187120 4.596199 25 S 11.118172 16.091969 9.678549 26 Au 10.407569 6.839477 6.998576 27 S 14.527355 5.431621 9.727548 28 Au 12.772963 6.300238 5.751480 29 S 14.725327 5.265865 4.792764 30 S 16.251399 9.811403 9.723919 31 Au 8.287380 5.760385 8.294397 32 S 6.637541 4.347666 9.332623 33 S 6.784464 4.681897 3.937209 34 S 6.985691 15.443515 4.010293 35 Au 9.992737 8.313785 9.401404 36 S 10.012209 6.839766 11.328777 37 Au 9.726463 8.316457 4.654534 38 S 10.422193 7.182177 2.607938 39 Au 7.067858 13.488698 8.183258 40 Au 5.549476 9.394005 5.550299 41 S 3.744610 8.220799 4.468123 42 S 6.489088 15.681594 8.996848 43 Au 5.349380 6.295686 9.542529 44 Au 5.277385 6.471347 4.173895 45 Au 8.802526 15.847522 9.389953 46 Au 9.284143 15.793751 4.360897 47 Au 15.377040 7.631348 9.718101 48 Au 15.471300 7.488591 4.603002 49 Au 10.790554 5.178323 3.773438 50 S 11.127242 2.998014 4.587093 51 Au 10.878404 3.073716 6.908697 52 Au 10.551221 4.881770 10.148542 53 S 10.756165 2.732112 9.219324 54 Au 13.895973 12.902161 3.934878 55 S 15.745972 14.023070 4.873100 56 Au 15.535631 13.836997 7.198342 57 Au 13.717978 12.946999 10.350526 58 S 15.695371 13.917517 9.538135 59 Au 5.612190 11.733530 3.632484 60 S 3.506164 12.423749 4.429726 61 Au 3.632357 12.490992 6.764309 62 Au 5.340759 11.960720 10.098528 63 S 3.367243 12.743179 9.074314 64 Au 9.951912 9.917508 7.002383 65 C 3.421671 8.889900 2.788613 66 C 7.445767 4.907481 2.236840 67 C 4.303589 8.725683 11.518092 68 C 7.133210 3.944218 11.055985 69 C 2.083329 11.505424 9.515827 70 C 3.361458 14.189084 3.945858 71 C 7.348933 9.362483 2.013862 72 C 8.151057 12.719549 11.821733 73 C 5.697565 15.599996 10.651372 74 C 11.397877 15.793381 11.470233 75 C 12.168653 16.130505 2.853879 76 C 6.910058 14.901496 2.253946 77 C 11.031413 12.572581 2.128351 78 C 15.459837 15.815783 4.603796 79 C 15.494122 15.709571 9.898842 80 C 12.507548 10.626999 12.413687 81 C 16.254239 10.346344 11.480055 82 C 14.176107 5.038400 11.491367 83 C 14.407526 4.699419 3.074644 84 C 15.991849 10.146665 2.701083 85 C 12.083403 7.840909 2.192118 86 C 9.674664 2.044392 3.996668 87 C 12.442738 2.153844 9.658476 88 C 11.491284 7.233920 12.330555 89 H 2.905291 8.115045 2.208170 90 H 4.346649 9.188132 2.284983 91 H 2.774085 9.766355 2.913344 92 H 6.665370 4.591435 1.532696 93 H 8.329967 4.265977 2.130096 94 H 7.728632 5.948219 2.046865 95 H 5.371102 8.718246 11.763013 96 H 3.760760 8.030234 12.170717 97 H 3.910370 9.743184 11.637561 98 H 7.917751 3.179186 10.999853 99 H 6.250162 3.538201 11.565550 100 H 7.507529 4.822900 11.590665 101 H 1.934117 11.551100 10.602070 102 H 2.384083 10.493706 9.219400 103 H 1.157570 11.789438 9.000303 104 H 2.424389 14.569866 4.371798 105 H 3.315399 14.233759 2.850477 106 H 4.208998 14.776542 4.317708 107 H 7.004240 8.745508 2.852616 108 H 8.314756 8.985014 1.655117 109 H 6.614279 9.347270 1.198524 110 H 8.363188 13.328751 10.933979 111 H 9.098541 12.370381 12.251441 112 H 7.597295 13.305313 12.567436 113 H 6.171769 14.851385 11.293540 114 H 4.644912 15.333970 10.493720 115 H 5.772425 16.594256 11.110473 116 H 10.961548 16.633718 12.025570 117 H 12.482707 15.757018 11.632978 118 H 10.950659 14.849073 11.797780 119 H 11.850606 17.061541 2.366994 120 H 11.764807 15.267656 2.318847 121 H 13.263203 16.074550 2.862143 122 H 5.941112 14.412960 2.092598 123 H 7.712428 14.195774 2.014356 124 H 6.990514 15.796514 1.623377 125 H 11.426947 13.256626 1.366680 126 H 10.567187 13.131207 2.949463 127 H 10.285138 11.908843 1.674673 128 H 15.485296 16.000486 3.522522 129 H 16.279974 16.360054 5.088629 130 H 14.500547 16.136239 5.025930 131 H 14.549344 16.091318 9.495973 132 H 16.340914 16.236797 9.440862 133 H 15.526892 15.836628 10.988421 134 H 11.648888 10.161059 12.910964 135 H 13.198380 11.027069 13.166329 136 H 13.010844 9.891343 11.777481 137 H 16.447567 11.426347 11.488097 138 H 17.068900 9.814740 11.988156 139 H 15.303110 10.136179 11.976149 140 H 13.213653 4.513480 11.547595 141 H 14.139022 5.941473 12.106647 142 H 14.986310 4.386831 11.842740 143 H 13.837458 3.765086 3.139478 144 H 15.379425 4.519156 2.597817 145 H 13.839923 5.437666 2.499416 146 H 16.142153 11.230470 2.618039 147 H 14.975351 9.892064 2.383726 148 H 16.728145 9.617077 2.082702 149 H 12.732473 7.882988 3.075597 150 H 11.950593 8.850501 1.784900 151 H 12.521756 7.185000 1.428754 152 H 8.733605 2.500710 4.323654 153 H 9.761375 1.027770 4.400579 154 H 9.722597 2.008195 2.900928 155 H 13.208775 2.862625 9.323857 156 H 12.595213 1.181890 9.173157 157 H 12.481655 2.030327 10.748289 158 H 12.343292 7.504151 11.697752 159 H 11.732685 6.362153 12.950621 160 H 11.218783 8.072891 12.980722 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000138 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 11 64 8 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2132 primitive internals Geometry optimization: predicted energy change is -0.650E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.042210 Norm of Displacement of Cartesian Coordinates: 0.197280 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 103 -18978.9995297 -0.0000125 0.002105 0.042196 Step 103 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.124941E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.210527E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.421960E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600018Ha -20.4176079Ha 1.48E-02 47.1m 1 Ef -18978.593032Ha -20.4106222Ha 1.16E-02 47.1m 2 Ef -18978.601010Ha -20.4185999Ha 2.52E-03 47.1m 3 Ef -18978.600317Ha -20.4179069Ha 1.23E-03 47.1m 4 Ef -18978.600211Ha -20.4178006Ha 8.47E-04 47.2m 5 Ef -18978.600172Ha -20.4177617Ha 5.79E-04 47.2m 6 Ef -18978.600168Ha -20.4177582Ha 8.95E-05 47.2m 7 Ef -18978.600187Ha -20.4177773Ha 3.93E-05 47.2m 8 Ef -18978.600192Ha -20.4177815Ha 1.82E-05 47.2m 9 Ef -18978.600193Ha -20.4177828Ha 1.08E-05 47.3m 10 Ef -18978.600194Ha -20.4177839Ha 6.28E-06 47.3m 11 Ef -18978.600195Ha -20.4177851Ha 2.25E-06 47.3m 12 Ef -18978.600196Ha -20.4177856Ha 9.57E-07 47.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17229Ha -4.688eV Energy of Lowest Unoccupied Molecular Orbital: -0.12037Ha -3.275eV 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 15.493611 19.651309 17.741659 -0.000064 0.000147 0.000533 df S 13.532578 21.230716 21.553929 0.000392 -0.000191 -0.000099 df Au 16.745691 20.812933 8.694006 0.000774 0.000064 0.000192 df S 14.337227 21.002626 4.762081 -0.000397 -0.000297 0.000120 df Au 18.097019 24.176337 13.327489 -0.002797 0.000035 0.002758 df Au 22.095022 26.612066 16.058281 0.003083 0.002060 0.001792 df Au 13.889924 25.476954 10.145814 -0.000360 0.002078 -0.000123 df Au 14.567358 15.442090 13.057363 0.001708 -0.002272 -0.000423 df Au 10.509964 17.752302 15.840430 -0.003370 -0.002323 0.000148 df Au 15.663145 10.967141 10.299409 -0.003234 -0.002192 0.000402 df Au 23.382691 22.306419 13.422705 -0.000435 -0.000356 -0.000332 df Au 26.922195 19.874639 16.253036 -0.000745 -0.000050 -0.001041 df Au 22.282347 26.522228 10.716691 0.001574 -0.002653 -0.000657 df Au 27.236759 19.721965 10.857829 0.001111 -0.000665 -0.000078 df Au 13.530395 21.017482 12.974520 0.000260 0.003524 0.000771 df S 7.570229 15.515540 18.488544 0.000117 0.000135 0.000101 df S 30.791518 18.294673 8.405512 0.000171 0.000008 -0.000081 df Au 23.763839 16.591399 13.497952 0.000684 0.001739 0.001763 df Au 20.645813 20.796057 17.821189 0.000138 0.000525 0.000485 df S 22.382012 22.706086 21.592253 0.000196 -0.001239 -0.000135 df Au 21.948552 19.723240 8.960145 0.000170 0.000006 -0.000292 df S 23.484299 21.785409 5.132587 -0.000832 -0.000220 0.000155 df Au 23.828311 11.965669 16.216390 0.001937 -0.000416 -0.000499 df S 21.887304 30.585165 8.675660 -0.000222 0.000442 0.000559 df S 21.010625 30.411472 18.286581 -0.001924 -0.000163 -0.001311 df Au 19.667057 12.925125 13.225988 -0.002382 -0.000874 0.002742 df S 27.453639 10.264057 18.381187 -0.000963 0.000114 0.001577 df Au 24.136073 11.904135 10.868015 -0.001337 0.000643 -0.000078 df S 27.824102 9.946866 9.055792 0.000194 0.000161 -0.000388 df S 30.711644 18.540712 18.372519 -0.000718 0.000465 0.001530 df Au 15.661248 10.887314 15.676908 0.003063 0.002590 -0.000139 df S 12.543363 8.220104 17.641104 -0.000081 -0.000082 0.000343 df S 12.817494 8.845050 7.443237 0.000153 0.000147 0.000132 df S 13.197780 29.177423 7.568185 -0.000213 -0.000078 0.000097 df Au 18.884834 15.710925 17.766997 -0.003735 0.000356 -0.000183 df S 18.921550 12.924051 21.408126 0.001896 -0.000222 -0.000392 df Au 18.378612 15.717403 8.795638 -0.000270 0.000194 0.000166 df S 19.689115 13.574279 4.926440 -0.000031 -0.000474 0.000407 df Au 13.355522 25.491245 15.462303 0.001042 -0.003022 -0.000530 df Au 10.485977 17.751904 10.489989 0.002754 0.001457 0.000723 df S 7.074691 15.533557 8.445907 0.000511 0.000542 -0.000115 df S 12.263165 29.636170 16.997819 -0.000250 -0.000308 0.000006 df Au 10.109620 11.901573 18.039060 0.000026 -0.000102 -0.000353 df Au 9.969644 12.226277 7.891540 -0.000353 -0.000281 -0.000386 df Au 16.634780 29.949700 17.740954 -0.000084 0.000545 0.000405 df Au 17.540420 29.841487 8.229061 0.000205 -0.000115 0.000049 df Au 29.060915 14.420204 18.363343 0.001169 -0.000371 -0.002715 df Au 29.233861 14.146813 8.693136 -0.000446 0.000149 0.000769 df Au 20.385940 9.785761 7.126586 0.000830 0.000134 -0.000331 df S 21.022793 5.662754 8.656829 -0.000518 0.000069 0.000046 df Au 20.555344 5.806068 13.044394 -0.000036 0.000007 0.000127 df Au 19.939060 9.225649 19.172493 0.000247 -0.000165 0.000312 df S 20.326064 5.164111 17.411703 -0.000118 0.000307 -0.000030 df Au 26.272844 24.373316 7.445873 0.000166 0.000273 -0.000145 df S 29.762563 26.490772 9.234125 -0.000144 0.000236 0.000121 df Au 29.355247 26.154751 13.628852 0.000480 -0.000685 -0.000249 df Au 25.914969 24.476768 19.577005 -0.000858 0.002010 0.000083 df S 29.647822 26.323719 18.050471 0.000345 -0.000628 -0.000060 df Au 10.604967 22.175143 6.867781 0.000062 0.000178 -0.000150 df S 6.624963 23.477424 8.374972 0.000290 0.000161 0.000233 df Au 6.868618 23.599602 12.786660 -0.000335 -0.000202 -0.000250 df Au 10.096336 22.601033 19.085345 -0.000386 -0.000653 -0.000054 df S 6.364691 24.074346 17.151343 0.000181 0.000425 0.000062 df Au 18.807449 18.741799 13.233646 0.001819 -0.000550 -0.008248 df C 6.467999 16.796652 5.270873 -0.000224 -0.000020 -0.000085 df C 14.061252 9.270608 4.227807 0.000127 0.000025 0.000032 df C 8.145669 16.499975 21.769838 -0.000209 0.000174 -0.000005 df C 13.481362 7.461739 20.898355 0.000136 -0.000026 -0.000001 df C 3.942115 21.731758 17.986457 -0.000212 0.000185 -0.000016 df C 6.354472 26.815141 7.465563 -0.000103 -0.000012 -0.000136 df C 13.881891 17.699831 3.801897 0.000054 0.000023 0.000043 df C 15.409029 24.039470 22.342546 -0.000100 0.000096 -0.000124 df C 10.766693 29.484156 20.124441 -0.000046 0.000121 -0.000078 df C 21.537436 29.850930 21.673042 0.000218 0.000042 0.000026 df C 22.994874 30.469655 5.384436 -0.000561 -0.000140 -0.000006 df C 13.055634 28.136993 4.254158 -0.000253 -0.000047 -0.000051 df C 20.876512 23.763104 4.008162 0.000251 -0.000126 0.000298 df C 29.229841 29.879255 8.723077 0.000261 -0.000078 -0.000021 df C 29.250755 29.709408 18.729068 -0.000011 -0.000142 -0.000001 df C 23.627491 20.084188 23.470203 0.000022 0.000090 -0.000127 df C 30.718985 19.554825 21.689823 0.000003 0.000088 0.000134 df C 26.793876 9.520586 21.714837 0.000162 -0.000096 0.000102 df C 27.218812 8.876378 5.810011 -0.000102 -0.000261 0.000056 df C 30.210959 19.166388 5.093610 -0.000106 -0.000039 -0.000099 df C 22.828743 14.818453 4.140983 -0.000064 0.000261 0.000128 df C 18.279343 3.860245 7.536301 0.000168 0.000250 0.000027 df C 23.516100 4.072322 18.232748 -0.000171 -0.000025 0.000091 df C 21.716767 13.667337 23.301353 0.000103 0.000107 -0.000153 df H 5.491867 15.332962 4.173283 0.000020 -0.000023 0.000058 df H 8.217038 17.358172 4.319849 0.000005 0.000042 0.000040 df H 5.244733 18.453848 5.503982 0.000049 -0.000012 0.000039 df H 12.584776 8.671065 2.900184 -0.000039 0.000016 -0.000018 df H 15.733289 8.060227 4.024040 -0.000051 -0.000078 0.000009 df H 14.593497 11.237588 3.867208 -0.000023 -0.000001 -0.000006 df H 10.164460 16.487583 22.225921 0.000028 -0.000071 0.000062 df H 7.123803 15.188457 23.009268 -0.000006 0.000013 -0.000017 df H 7.402453 18.423097 21.994515 0.000129 0.000043 -0.000039 df H 14.964036 6.015892 20.793965 -0.000012 0.000028 -0.000010 df H 11.813357 6.695918 21.863626 0.000023 0.000013 -0.000004 df H 14.189670 9.123705 21.905613 -0.000043 0.000042 0.000037 df H 3.659855 21.819015 20.039059 0.000081 -0.000188 -0.000023 df H 4.512416 19.820643 17.425722 0.000068 -0.000113 0.000006 df H 2.191220 22.267237 17.013646 0.000081 -0.000176 -0.000141 df H 4.584691 27.536208 8.271524 0.000013 -0.000005 0.000030 df H 6.266724 26.902297 5.395712 0.000013 0.000021 0.000028 df H 7.957732 27.922556 8.168675 0.000001 0.000032 0.000086 df H 13.229551 16.532438 5.385484 -0.000076 -0.000001 -0.000023 df H 15.705929 16.984834 3.122862 -0.000010 0.000034 -0.000069 df H 12.493309 17.675971 2.261333 -0.000050 -0.000013 -0.000018 df H 15.809876 25.191005 20.665139 0.000020 -0.000006 0.000017 df H 17.199479 23.378759 23.153731 -0.000003 0.000014 0.000097 df H 14.362683 25.146871 23.751481 0.000004 -0.000017 0.000076 df H 11.662332 28.070296 21.339143 -0.000000 0.000001 0.000008 df H 8.777243 28.981957 19.826297 0.000017 -0.000011 0.000001 df H 10.907525 31.363756 20.990927 0.000076 0.000001 0.000005 df H 20.713838 31.441148 22.719746 -0.000085 -0.000040 0.000002 df H 23.587431 29.782311 21.981365 -0.000007 -0.000005 -0.000058 df H 20.691861 28.067462 22.294281 -0.000008 0.000059 -0.000007 df H 22.392407 32.225283 4.457995 0.000155 0.000080 0.000038 df H 22.232089 28.836295 4.377576 0.000053 -0.000109 -0.000018 df H 25.062906 30.363914 5.402673 -0.000020 0.000033 -0.000095 df H 11.224745 27.211561 3.954262 0.000014 0.000016 0.000026 df H 14.571655 26.800840 3.808352 0.000062 -0.000012 -0.000017 df H 13.206927 29.821926 3.053535 0.000006 -0.000028 0.000027 df H 21.635996 25.048628 2.568933 -0.000076 0.000125 0.000006 df H 19.997500 24.827489 5.553255 -0.000082 -0.000062 -0.000016 df H 19.464466 22.511920 3.148916 0.000073 0.000075 -0.000142 df H 29.286091 30.227995 6.680010 -0.000117 0.000011 0.000040 df H 30.780761 30.902657 9.643253 -0.000172 0.000032 0.000138 df H 27.416449 30.488921 9.516166 -0.000085 0.000038 0.000039 df H 27.463651 30.421977 17.963385 0.000109 0.000007 0.000069 df H 30.848011 30.713205 17.867457 0.000144 -0.000040 -0.000006 df H 29.305148 29.951541 20.788080 0.000226 -0.000062 0.000013 df H 22.003881 19.201607 24.406135 0.000011 -0.000026 -0.000040 df H 24.927383 20.843649 24.895511 0.000018 -0.000037 0.000013 df H 24.584262 18.695483 22.270664 0.000003 -0.000045 -0.000008 df H 31.084626 21.595699 21.702598 0.000009 0.000018 -0.000044 df H 32.258969 18.551484 22.650609 -0.000009 -0.000008 -0.000037 df H 28.921837 19.159551 22.628552 0.000064 -0.000051 -0.000012 df H 24.975885 8.527699 21.822920 -0.000048 0.000113 0.000036 df H 26.726131 11.226298 22.879238 -0.000061 0.000014 -0.000057 df H 28.326145 8.289069 22.375760 -0.000004 0.000006 -0.000014 df H 26.142696 7.110058 5.934570 -0.000090 0.000113 0.000012 df H 29.053874 8.535550 4.905828 0.000011 -0.000022 0.000006 df H 26.143392 10.270607 4.724809 0.000119 0.000079 -0.000075 df H 30.494375 21.214308 4.933614 -0.000005 0.000014 -0.000017 df H 28.289334 18.684148 4.496916 -0.000005 -0.000017 0.000012 df H 31.600211 18.163768 3.924152 0.000023 0.000085 0.000000 df H 24.054901 14.897522 5.810706 0.000035 -0.000077 0.000005 df H 22.578388 16.727369 3.373652 -0.000033 0.000008 -0.000041 df H 23.656717 13.580264 2.697215 0.000060 -0.000001 0.000041 df H 16.500000 4.720723 8.153893 0.000034 -0.000017 -0.000061 df H 18.443765 1.938265 8.296850 0.000042 -0.000070 -0.000036 df H 18.371546 3.795942 5.465632 0.000099 -0.000065 -0.000041 df H 24.961228 5.412555 17.596843 -0.000010 -0.000044 -0.000004 df H 23.801943 2.235915 17.313995 -0.000052 -0.000015 0.000017 df H 23.596224 3.838066 20.291863 -0.000113 -0.000061 0.000023 df H 23.326595 14.178547 22.105559 -0.000003 -0.000017 0.000007 df H 22.173323 12.019231 24.471717 -0.000028 -0.000011 0.000059 df H 21.202168 15.252988 24.529792 -0.000025 -0.000096 0.000107 df binding energy -20.8172186Ha -566.46558eV -13063.263kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0853155Ha Electrostatic = 5.0231396Ha Exchange-correlation = 7.3384680Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994329Ha ===================== Total DFT-D energy = -18978.9996286Ha Total Energy Binding E Time Iter Ef -18978.999629Ha -20.8172186Ha 47.4m 14 Df binding energy extrapolated to T=0K -20.8172186 Ha -566.46558 eV Evaluating last optimization step: Predicted energy change = -0.650E-04 Ha Actual energy change = -0.989E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.198866 10.399025 9.388482 2 S 7.161132 11.234811 11.405848 3 Au 8.861438 11.013730 4.600670 4 S 7.586934 11.114111 2.519985 5 Au 9.576530 12.793566 7.052603 6 Au 11.692182 14.082499 8.497677 7 Au 7.350231 13.481823 5.368934 8 Au 7.708714 8.171602 6.909659 9 Au 5.561634 9.394114 8.382394 10 Au 8.288579 5.803561 5.450213 11 Au 12.373587 11.804049 7.102990 12 Au 14.246612 10.517206 8.600736 13 Au 11.791310 14.034959 5.671029 14 Au 14.413072 10.436415 5.745716 15 Au 7.159977 11.121973 6.865820 16 S 4.005993 8.210470 9.783716 17 S 16.294170 9.681124 4.448005 18 Au 12.575282 8.779790 7.142809 19 Au 10.925294 11.004799 9.430567 20 S 11.844051 12.015543 11.426128 21 Au 11.614674 10.437089 4.741504 22 S 12.427356 11.528342 2.716048 23 Au 12.609399 6.331959 8.581344 24 S 11.582263 16.184972 4.590962 25 S 11.118344 16.093058 9.676842 26 Au 10.407358 6.839682 6.998891 27 S 14.527840 5.431505 9.726905 28 Au 12.772260 6.299397 5.751106 29 S 14.723881 5.263655 4.792119 30 S 16.251902 9.811322 9.722318 31 Au 8.287575 5.761318 8.295863 32 S 6.637662 4.349892 9.335270 33 S 6.782726 4.680599 3.938792 34 S 6.983964 15.440027 4.004911 35 Au 9.993424 8.313864 9.401890 36 S 10.012853 6.839113 11.328692 37 Au 9.725542 8.317292 4.654451 38 S 10.419031 7.183199 2.606960 39 Au 7.067438 13.489386 8.182298 40 Au 5.548940 9.393903 5.551063 41 S 3.743765 8.220004 4.469381 42 S 6.489387 15.682786 8.994858 43 Au 5.349781 6.298041 9.545859 44 Au 5.275709 6.469867 4.176023 45 Au 8.802746 15.848699 9.388109 46 Au 9.281991 15.791435 4.354632 47 Au 15.378374 7.630844 9.717462 48 Au 15.469893 7.486171 4.600209 49 Au 10.787775 5.178402 3.771227 50 S 11.124783 2.996600 4.580997 51 Au 10.877420 3.072439 6.902796 52 Au 10.551296 4.882003 10.145646 53 S 10.756090 2.732730 9.213876 54 Au 13.902990 12.897803 3.940186 55 S 15.749670 14.018313 4.886488 56 Au 15.534128 13.840498 7.212078 57 Au 13.713611 12.952548 10.359705 58 S 15.688952 13.929912 9.551898 59 Au 5.611907 11.734581 3.634273 60 S 3.505779 12.423718 4.431844 61 Au 3.634716 12.488372 6.766409 62 Au 5.342751 11.959952 10.099530 63 S 3.368049 12.739595 9.076100 64 Au 9.952473 9.917733 7.002944 65 C 3.422718 8.888405 2.789226 66 C 7.440894 4.905795 2.237259 67 C 4.310502 8.731411 11.520102 68 C 7.134030 3.948582 11.058933 69 C 2.086078 11.499951 9.518023 70 C 3.362642 14.189962 3.950606 71 C 7.345980 9.366347 2.011877 72 C 8.154107 12.721140 11.823166 73 C 5.697489 15.602344 10.649396 74 C 11.397120 15.796432 11.468880 75 C 12.168363 16.123847 2.849321 76 C 6.908744 14.889455 2.251203 77 C 11.047374 12.574893 2.121028 78 C 15.467766 15.811421 4.616053 79 C 15.478833 15.721542 9.910996 80 C 12.503130 10.628095 12.419897 81 C 16.255787 10.347968 11.477760 82 C 14.178709 5.038077 11.490997 83 C 14.403575 4.697177 3.074525 84 C 15.986951 10.142416 2.695422 85 C 12.080451 7.841588 2.191314 86 C 9.673012 2.042754 3.988039 87 C 12.444184 2.154980 9.648355 88 C 11.492018 7.232444 12.330545 89 H 2.906171 8.113854 2.208406 90 H 4.348269 9.185549 2.285966 91 H 2.775393 9.765356 2.912582 92 H 6.659577 4.588530 1.534711 93 H 8.325698 4.265289 2.129430 94 H 7.722546 5.946676 2.046438 95 H 5.378800 8.724853 11.761451 96 H 3.769754 8.037385 12.175980 97 H 3.917209 9.749083 11.638996 98 H 7.918627 3.183473 11.003693 99 H 6.251359 3.543327 11.569733 100 H 7.508850 4.828057 11.591951 101 H 1.936712 11.546126 10.604214 102 H 2.387868 10.488632 9.221295 103 H 1.159543 11.783315 9.003234 104 H 2.426114 14.571533 4.377102 105 H 3.316207 14.236082 2.855288 106 H 4.211050 14.775980 4.322676 107 H 7.000777 8.748589 2.849875 108 H 8.311220 8.987987 1.652548 109 H 6.611174 9.353721 1.196646 110 H 8.366226 13.330506 10.935520 111 H 9.101572 12.371507 12.252427 112 H 7.600404 13.307151 12.568742 113 H 6.171440 14.854161 11.292188 114 H 4.644717 15.336591 10.491625 115 H 5.772013 16.596985 11.107920 116 H 10.961291 16.637939 12.022772 117 H 12.481931 15.760120 11.632037 118 H 10.949661 14.852661 11.797626 119 H 11.849551 17.052885 2.359069 120 H 11.764715 15.259510 2.316514 121 H 13.262719 16.067891 2.858971 122 H 5.939879 14.399738 2.092505 123 H 7.710988 14.182394 2.015293 124 H 6.988805 15.781084 1.615861 125 H 11.449276 13.255163 1.359421 126 H 10.582221 13.138141 2.938656 127 H 10.300152 11.912795 1.666335 128 H 15.497532 15.995966 3.534909 129 H 16.288477 16.352982 5.102990 130 H 14.508160 16.134042 5.035738 131 H 14.533138 16.098617 9.505814 132 H 16.324064 16.252728 9.455051 133 H 15.507616 15.849673 11.000578 134 H 11.643952 10.161053 12.915170 135 H 13.191003 11.029984 13.174137 136 H 13.009431 9.893224 11.785128 137 H 16.449276 11.427952 11.484520 138 H 17.070711 9.817022 11.986186 139 H 15.304777 10.138798 11.974514 140 H 13.216669 4.512664 11.548192 141 H 14.142860 5.940701 12.107171 142 H 14.989550 4.386386 11.840743 143 H 13.834119 3.762481 3.140439 144 H 15.374648 4.516819 2.596052 145 H 13.834487 5.434971 2.500261 146 H 16.136928 11.226128 2.610756 147 H 14.970071 9.887225 2.379666 148 H 16.722111 9.611852 2.076572 149 H 12.729305 7.883429 3.074893 150 H 11.947968 8.851742 1.785260 151 H 12.518596 7.186366 1.427305 152 H 8.731424 2.498099 4.314854 153 H 9.760020 1.025686 4.390504 154 H 9.721803 2.008726 2.892288 155 H 13.208913 2.864201 9.311848 156 H 12.595446 1.183195 9.162172 157 H 12.486584 2.031017 10.737992 158 H 12.343902 7.502964 11.697758 159 H 11.733617 6.360303 12.949875 160 H 11.219704 8.071534 12.980607 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.951E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.065606 Norm of Displacement of Cartesian Coordinates: 0.305382 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 104 -18978.9996286 -0.0000989 0.000883 0.060434 Step 104 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.989156E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.883125E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.604337E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600074Ha -20.4176644Ha 1.48E-02 47.5m 1 Ef -18978.593274Ha -20.4108643Ha 1.16E-02 47.5m 2 Ef -18978.601253Ha -20.4188430Ha 2.52E-03 47.5m 3 Ef -18978.600561Ha -20.4181510Ha 1.23E-03 47.5m 4 Ef -18978.600453Ha -20.4180431Ha 8.40E-04 47.6m 5 Ef -18978.600414Ha -20.4180039Ha 5.66E-04 47.6m 6 Ef -18978.600412Ha -20.4180016Ha 8.99E-05 47.6m 7 Ef -18978.600431Ha -20.4180206Ha 3.97E-05 47.6m 8 Ef -18978.600435Ha -20.4180250Ha 1.85E-05 47.6m 9 Ef -18978.600436Ha -20.4180263Ha 1.08E-05 47.7m 10 Ef -18978.600437Ha -20.4180273Ha 6.57E-06 47.7m 11 Ef -18978.600439Ha -20.4180285Ha 2.34E-06 47.7m 12 Ef -18978.600439Ha -20.4180290Ha 9.95E-07 47.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17234Ha -4.690eV Energy of Lowest Unoccupied Molecular Orbital: -0.12044Ha -3.277eV 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 15.497801 19.654663 17.744341 0.000222 0.000094 0.000505 df S 13.542975 21.242764 21.558703 0.000237 0.000009 -0.000182 df Au 16.743564 20.813030 8.694998 0.000398 -0.000068 0.000292 df S 14.337894 21.015236 4.762716 -0.000462 -0.000176 0.000063 df Au 18.095707 24.176329 13.326002 -0.002596 -0.000004 0.002735 df Au 22.092398 26.614299 16.056792 0.003026 0.002190 0.001826 df Au 13.891983 25.477400 10.139002 -0.000394 0.002163 -0.000608 df Au 14.565542 15.445425 13.061201 0.001550 -0.002093 -0.000371 df Au 10.512003 17.756371 15.848421 -0.003318 -0.002200 0.000330 df Au 15.657747 10.968268 10.300377 -0.003371 -0.002322 0.000194 df Au 23.379103 22.308263 13.421322 -0.000717 -0.000341 -0.000521 df Au 26.919636 19.875985 16.252179 -0.000678 -0.000201 -0.000779 df Au 22.277004 26.520793 10.709022 0.001559 -0.002735 -0.000909 df Au 27.232883 19.717867 10.847962 0.001053 -0.000572 -0.000542 df Au 13.529064 21.013010 12.973741 0.000063 0.002812 0.000580 df S 7.576534 15.521341 18.504080 -0.000004 0.000077 -0.000049 df S 30.781040 18.285710 8.386045 0.000123 0.000060 -0.000201 df Au 23.762278 16.589670 13.495178 0.000468 0.001672 0.001728 df Au 20.643518 20.797511 17.823221 -0.000364 0.000425 0.000312 df S 22.371117 22.704002 21.602593 0.000438 -0.001298 -0.000123 df Au 21.952800 19.726775 8.963035 0.000672 0.000189 0.000018 df S 23.508664 21.778152 5.135902 -0.000496 -0.000345 0.000176 df Au 23.827389 11.966140 16.215344 0.001808 -0.000407 -0.000539 df S 21.882126 30.580610 8.661650 -0.000436 0.000498 0.000561 df S 21.009415 30.414653 18.284130 -0.001851 -0.000229 -0.001257 df Au 19.666037 12.926470 13.226588 -0.002224 -0.000868 0.002924 df S 27.454796 10.264342 18.378444 -0.000967 0.000023 0.001669 df Au 24.133783 11.900581 10.866322 -0.001267 0.000644 -0.000098 df S 27.819166 9.937742 9.053252 0.000244 0.000106 -0.000374 df S 30.710797 18.541756 18.369205 -0.000652 0.000387 0.001653 df Au 15.662065 10.890707 15.681311 0.003088 0.002500 0.000088 df S 12.545727 8.225764 17.648514 -0.000011 -0.000020 0.000179 df S 12.812778 8.839518 7.449117 0.000246 0.000209 0.000087 df S 13.195734 29.169224 7.549215 -0.000146 -0.000037 0.000241 df Au 18.887161 15.711428 17.769851 -0.003680 0.000406 -0.000182 df S 18.922790 12.921121 21.408551 0.001878 -0.000030 -0.000261 df Au 18.375187 15.722225 8.795753 -0.000310 0.000266 0.000069 df S 19.674870 13.580358 4.922405 -0.000134 -0.000388 0.000243 df Au 13.351974 25.494247 15.458112 0.000890 -0.002726 -0.000207 df Au 10.483426 17.751490 10.492502 0.002974 0.001687 0.000731 df S 7.071823 15.528778 8.449755 0.000407 0.000401 -0.000136 df S 12.263066 29.641173 16.989073 -0.000170 -0.000289 -0.000084 df Au 10.112569 11.906844 18.050961 0.000016 -0.000039 -0.000173 df Au 9.963905 12.218958 7.900042 -0.000378 -0.000308 -0.000406 df Au 16.634018 29.954363 17.734685 -0.000056 0.000543 0.000436 df Au 17.536375 29.837444 8.207142 -0.000013 -0.000101 0.000056 df Au 29.064983 14.419057 18.362524 0.001251 -0.000477 -0.002742 df Au 29.228102 14.137245 8.683162 -0.000402 0.000124 0.000718 df Au 20.375352 9.789863 7.120565 0.000860 0.000110 -0.000173 df S 21.015613 5.661132 8.635441 -0.000522 0.000091 0.000016 df Au 20.553540 5.802311 13.023652 0.000172 -0.000031 0.000110 df Au 19.938987 9.225241 19.163217 0.000184 -0.000061 0.000286 df S 20.327710 5.165135 17.392492 -0.000292 0.000140 -0.000039 df Au 26.284845 24.364184 7.465524 0.000049 -0.000008 -0.000191 df S 29.768058 26.477579 9.273733 -0.000157 0.000377 0.000078 df Au 29.351180 26.164521 13.670380 0.000558 -0.000674 -0.000153 df Au 25.902247 24.488491 19.601499 -0.000856 0.002274 0.000180 df S 29.630842 26.353259 18.091876 0.000212 -0.000748 -0.000048 df Au 10.604924 22.177909 6.872941 0.000177 0.000298 -0.000047 df S 6.623267 23.472654 8.381649 0.000171 0.000048 0.000124 df Au 6.880094 23.588854 12.793335 -0.000090 -0.000198 -0.000126 df Au 10.105537 22.602435 19.089070 -0.000326 -0.000793 -0.000103 df S 6.370169 24.064905 17.156235 0.000185 0.000406 -0.000011 df Au 18.810214 18.743201 13.237047 0.001990 -0.000485 -0.007979 df C 6.474020 16.788219 5.271728 -0.000033 -0.000008 0.000040 df C 14.046558 9.266400 4.230372 -0.000038 0.000019 -0.000006 df C 8.173781 16.509829 21.780491 0.000082 -0.000004 -0.000041 df C 13.486411 7.474005 20.906653 0.000013 0.000070 -0.000024 df C 3.951999 21.718095 17.991995 0.000093 -0.000181 0.000043 df C 6.358446 26.813985 7.483089 -0.000003 -0.000007 0.000013 df C 13.878214 17.715524 3.794349 -0.000053 0.000031 0.000017 df C 15.419206 24.051407 22.347284 0.000097 0.000006 0.000147 df C 10.763101 29.489888 20.114495 0.000071 -0.000043 0.000020 df C 21.527364 29.861613 21.672847 0.000006 0.000040 -0.000048 df C 23.009667 30.457053 5.376724 -0.000054 -0.000102 -0.000043 df C 13.058079 28.106227 4.242101 0.000007 -0.000086 -0.000038 df C 20.910257 23.757922 3.988701 0.000327 0.000154 -0.000044 df C 29.253452 29.867334 8.753898 -0.000037 -0.000010 0.000125 df C 29.205186 29.737398 18.764311 0.000275 -0.000010 0.000007 df C 23.613173 20.089373 23.493446 0.000021 0.000085 0.000141 df C 30.717741 19.565199 21.682931 0.000035 0.000055 0.000012 df C 26.800599 9.518218 21.712081 -0.000042 0.000026 0.000039 df C 27.205887 8.868336 5.808831 -0.000109 0.000018 0.000052 df C 30.195197 19.149336 5.073365 0.000007 0.000018 -0.000054 df C 22.815429 14.821547 4.135352 0.000039 -0.000021 0.000080 df C 18.273138 3.859210 7.508366 0.000088 -0.000089 -0.000097 df C 23.522324 4.076761 18.202909 -0.000054 0.000067 -0.000023 df C 21.718446 13.660512 23.302307 0.000019 -0.000048 0.000036 df H 5.497789 15.325104 4.173087 -0.000014 0.000000 -0.000015 df H 8.225559 17.345110 4.322750 -0.000009 -0.000009 -0.000001 df H 5.251509 18.447209 5.498335 -0.000038 -0.000009 0.000010 df H 12.568137 8.662082 2.907373 -0.000036 -0.000016 0.000024 df H 15.722041 8.061512 4.022444 -0.000014 -0.000048 0.000027 df H 14.573082 11.234557 3.868211 -0.000000 -0.000036 0.000036 df H 10.195693 16.500623 22.221726 -0.000000 -0.000023 0.000033 df H 7.161224 15.200680 23.030099 -0.000062 0.000090 0.000008 df H 7.429588 18.432618 22.007875 0.000054 0.000100 -0.000011 df H 14.969622 6.028194 20.805049 0.000034 0.000020 0.000023 df H 11.819939 6.710425 21.876410 0.000029 -0.000017 0.000030 df H 14.196560 9.138419 21.908496 -0.000002 0.000042 0.000004 df H 3.668016 21.808107 20.044147 -0.000065 -0.000026 -0.000083 df H 4.523699 19.807789 17.430733 0.000065 -0.000079 -0.000064 df H 2.199448 22.253312 17.021167 -0.000044 -0.000077 -0.000065 df H 4.591033 27.537570 8.292192 -0.000013 0.000039 -0.000018 df H 6.268472 26.907453 5.413600 0.000008 0.000026 0.000058 df H 7.965172 27.915836 8.186491 -0.000006 0.000012 0.000050 df H 13.224928 16.545377 5.375402 -0.000028 -0.000009 -0.000017 df H 15.701213 16.998849 3.114538 -0.000038 0.000036 -0.000023 df H 12.490015 17.698581 2.253564 -0.000031 0.000077 -0.000007 df H 15.818551 25.203152 20.669660 -0.000014 -0.000008 0.000047 df H 17.210098 23.391025 23.156944 -0.000041 0.000013 0.000011 df H 14.371700 25.159065 23.755100 -0.000040 0.000016 0.000009 df H 11.657248 28.076519 21.330505 -0.000019 0.000052 -0.000034 df H 8.773667 28.988452 19.813866 -0.000053 0.000056 -0.000013 df H 10.901491 31.369966 20.980595 0.000009 0.000034 0.000016 df H 20.705072 31.457121 22.712558 -0.000003 0.000035 -0.000004 df H 23.576664 29.792029 21.986641 0.000031 0.000031 -0.000022 df H 20.678737 28.080620 22.297335 0.000009 0.000014 0.000007 df H 22.406441 32.206892 4.439700 -0.000085 -0.000018 -0.000066 df H 22.252384 28.820376 4.371411 -0.000053 0.000003 -0.000017 df H 25.077384 30.352724 5.408246 -0.000069 -0.000042 -0.000062 df H 11.228102 27.176753 3.947312 -0.000012 -0.000032 0.000032 df H 14.574101 26.766979 3.807216 -0.000054 -0.000048 0.000025 df H 13.208326 29.781864 3.028289 -0.000042 -0.000085 0.000008 df H 21.682193 25.033865 2.548078 -0.000031 0.000096 0.000118 df H 20.026402 24.832007 5.524746 -0.000145 0.000075 0.000054 df H 19.499398 22.504387 3.130052 0.000014 -0.000069 -0.000130 df H 29.321458 30.211700 6.710491 0.000069 -0.000004 0.000078 df H 30.809892 30.880911 9.676056 -0.000008 -0.000095 0.000058 df H 27.441277 30.488285 9.540201 -0.000001 0.000011 0.000058 df H 27.415795 30.433657 17.988879 0.000007 0.000005 0.000145 df H 30.797912 30.753499 17.909974 0.000041 -0.000088 0.000047 df H 29.244714 29.982873 20.823351 0.000130 -0.000035 0.000031 df H 21.987078 19.206424 24.424673 0.000030 0.000013 -0.000016 df H 24.904606 20.856276 24.922075 -0.000064 -0.000038 -0.000007 df H 24.578157 18.700597 22.300560 -0.000001 -0.000006 -0.000075 df H 31.083549 21.606104 21.689660 -0.000008 0.000030 -0.000044 df H 32.257642 18.565757 22.648040 0.000029 0.000031 -0.000033 df H 28.919768 19.174665 22.622366 0.000020 -0.000008 -0.000021 df H 24.984624 8.522243 21.821732 0.000044 0.000053 -0.000008 df H 26.735915 11.221691 22.880435 0.000062 0.000043 0.000044 df H 28.335219 8.286668 22.367869 0.000025 0.000002 -0.000036 df H 26.133789 7.099427 5.936162 -0.000079 0.000032 0.000008 df H 29.038110 8.529530 4.898421 -0.000017 -0.000119 0.000031 df H 26.123318 10.260496 4.728406 0.000121 0.000041 -0.000045 df H 30.478655 21.196728 4.907088 -0.000048 0.000019 -0.000019 df H 28.272535 18.666019 4.480561 0.000008 -0.000056 -0.000031 df H 31.581013 18.141713 3.904091 -0.000040 0.000014 -0.000029 df H 24.041722 14.900024 5.804877 -0.000035 0.000066 0.000012 df H 22.566812 16.732364 3.371923 -0.000005 0.000072 0.000035 df H 23.641383 13.585189 2.689148 0.000013 0.000061 0.000022 df H 16.493388 4.717161 8.128348 0.000035 0.000010 -0.000101 df H 18.438916 1.935449 8.262953 0.000033 0.000027 -0.000038 df H 18.365921 3.803828 5.437556 0.000081 0.000025 -0.000039 df H 24.963647 5.419206 17.563777 -0.000065 -0.000091 0.000036 df H 23.806795 2.240931 17.282205 -0.000074 -0.000079 -0.000005 df H 23.610525 3.841475 20.261596 -0.000042 -0.000062 0.000019 df H 23.328197 14.172038 22.106530 -0.000025 -0.000002 0.000041 df H 22.175173 12.011033 24.470291 0.000012 -0.000014 -0.000047 df H 21.205315 15.247173 24.530025 -0.000023 -0.000010 -0.000001 df binding energy -20.8173416Ha -566.46893eV -13063.340kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0841149Ha Electrostatic = 5.0225480Ha Exchange-correlation = 7.3376156Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993126Ha ===================== Total DFT-D energy = -18978.9997516Ha Total Energy Binding E Time Iter Ef -18978.999752Ha -20.8173416Ha 47.8m 14 Df binding energy extrapolated to T=0K -20.8173416 Ha -566.46893 eV Evaluating last optimization step: Predicted energy change = -0.951E-04 Ha Actual energy change = -0.123E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.201083 10.400800 9.389901 2 S 7.166634 11.241187 11.408374 3 Au 8.860312 11.013781 4.601195 4 S 7.587287 11.120784 2.520321 5 Au 9.575835 12.793562 7.051816 6 Au 11.690794 14.083681 8.496888 7 Au 7.351321 13.482060 5.365329 8 Au 7.707753 8.173367 6.911690 9 Au 5.562712 9.396267 8.386623 10 Au 8.285723 5.804157 5.450725 11 Au 12.371688 11.805024 7.102258 12 Au 14.245258 10.517918 8.600283 13 Au 11.788483 14.034199 5.666970 14 Au 14.411021 10.434246 5.740494 15 Au 7.159272 11.119606 6.865408 16 S 4.009329 8.213540 9.791938 17 S 16.288625 9.676381 4.437704 18 Au 12.574456 8.778875 7.141340 19 Au 10.924079 11.005569 9.431642 20 S 11.838285 12.014440 11.431600 21 Au 11.616921 10.438960 4.743034 22 S 12.440249 11.524502 2.717802 23 Au 12.608911 6.332209 8.580790 24 S 11.579523 16.182562 4.583548 25 S 11.117704 16.094741 9.675545 26 Au 10.406819 6.840394 6.999209 27 S 14.528453 5.431656 9.725454 28 Au 12.771048 6.297516 5.750210 29 S 14.721268 5.258827 4.790775 30 S 16.251454 9.811875 9.720565 31 Au 8.288008 5.763114 8.298193 32 S 6.638913 4.352887 9.339191 33 S 6.780230 4.677671 3.941903 34 S 6.982882 15.435689 3.994873 35 Au 9.994655 8.314130 9.403400 36 S 10.013509 6.837563 11.328917 37 Au 9.723730 8.319843 4.654512 38 S 10.411493 7.186416 2.604824 39 Au 7.065560 13.490975 8.180081 40 Au 5.547590 9.393684 5.552393 41 S 3.742248 8.217476 4.471418 42 S 6.489335 15.685433 8.990230 43 Au 5.351341 6.300831 9.552157 44 Au 5.272671 6.465994 4.180522 45 Au 8.802343 15.851166 9.384791 46 Au 9.279850 15.789295 4.343032 47 Au 15.380527 7.630236 9.717029 48 Au 15.466846 7.481108 4.594932 49 Au 10.782172 5.180572 3.768041 50 S 11.120983 2.995742 4.569679 51 Au 10.876465 3.070451 6.891820 52 Au 10.551257 4.881787 10.140738 53 S 10.756961 2.733272 9.203711 54 Au 13.909341 12.892971 3.950585 55 S 15.752578 14.011331 4.907448 56 Au 15.531975 13.845668 7.234053 57 Au 13.706879 12.958751 10.372667 58 S 15.679966 13.945544 9.573808 59 Au 5.611884 11.736044 3.637004 60 S 3.504882 12.421194 4.435378 61 Au 3.640789 12.482684 6.769941 62 Au 5.347620 11.960693 10.101501 63 S 3.370948 12.734599 9.078689 64 Au 9.953936 9.918475 7.004744 65 C 3.425904 8.883943 2.789678 66 C 7.433118 4.903568 2.238617 67 C 4.325378 8.736625 11.525740 68 C 7.136701 3.955073 11.063324 69 C 2.091308 11.492721 9.520953 70 C 3.364745 14.189350 3.959880 71 C 7.344035 9.374651 2.007883 72 C 8.159492 12.727457 11.825673 73 C 5.695588 15.605377 10.644132 74 C 11.391791 15.802085 11.468777 75 C 12.176192 16.117179 2.845240 76 C 6.910038 14.873175 2.244823 77 C 11.065232 12.572151 2.110730 78 C 15.480260 15.805113 4.632363 79 C 15.454719 15.736354 9.929646 80 C 12.495553 10.630838 12.432196 81 C 16.255129 10.353457 11.474113 82 C 14.182266 5.036824 11.489539 83 C 14.396735 4.692921 3.073901 84 C 15.978610 10.133392 2.684709 85 C 12.073405 7.843225 2.188334 86 C 9.669728 2.042206 3.973256 87 C 12.447478 2.157329 9.632565 88 C 11.492907 7.228831 12.331050 89 H 2.909305 8.109696 2.208303 90 H 4.352778 9.178637 2.287501 91 H 2.778979 9.761843 2.909594 92 H 6.650772 4.583777 1.538515 93 H 8.319746 4.265968 2.128586 94 H 7.711743 5.945072 2.046969 95 H 5.395328 8.731754 11.759231 96 H 3.789557 8.043854 12.187004 97 H 3.931568 9.754121 11.646066 98 H 7.921583 3.189983 11.009558 99 H 6.254842 3.551004 11.576497 100 H 7.512496 4.835843 11.593477 101 H 1.941031 11.540353 10.606906 102 H 2.393838 10.481830 9.223947 103 H 1.163898 11.775946 9.007213 104 H 2.429470 14.572254 4.388039 105 H 3.317132 14.238811 2.864754 106 H 4.214988 14.772424 4.332104 107 H 6.998331 8.755436 2.844540 108 H 8.308724 8.995404 1.648142 109 H 6.609431 9.365686 1.192535 110 H 8.370817 13.336934 10.937913 111 H 9.107192 12.377997 12.254127 112 H 7.605176 13.313604 12.570657 113 H 6.168750 14.857454 11.287617 114 H 4.642825 15.340028 10.485047 115 H 5.768821 16.600271 11.102453 116 H 10.956652 16.646392 12.018968 117 H 12.476233 15.765263 11.634829 118 H 10.942717 14.859624 11.799241 119 H 11.856978 17.043153 2.349388 120 H 11.775454 15.251086 2.313251 121 H 13.270380 16.061970 2.861920 122 H 5.941656 14.381318 2.088828 123 H 7.712282 14.164475 2.014692 124 H 6.989545 15.759884 1.602502 125 H 11.473722 13.247351 1.348385 126 H 10.597515 13.140532 2.923570 127 H 10.318637 11.908809 1.656352 128 H 15.516248 15.987343 3.551039 129 H 16.303893 16.341474 5.120348 130 H 14.521298 16.133706 5.048457 131 H 14.507814 16.104798 9.519305 132 H 16.297553 16.274051 9.477550 133 H 15.475636 15.866253 11.019243 134 H 11.635060 10.163602 12.924981 135 H 13.178950 11.036666 13.188194 136 H 13.006201 9.895930 11.800948 137 H 16.448706 11.433458 11.477674 138 H 17.070009 9.824575 11.984827 139 H 15.303682 10.146796 11.971241 140 H 13.221294 4.509777 11.547563 141 H 14.148037 5.938263 12.107805 142 H 14.994352 4.385116 11.836566 143 H 13.829406 3.756855 3.141282 144 H 15.366306 4.513633 2.592133 145 H 13.823864 5.429621 2.502165 146 H 16.128610 11.216826 2.596719 147 H 14.961181 9.877632 2.371011 148 H 16.711952 9.600181 2.065956 149 H 12.722331 7.884753 3.071808 150 H 11.941842 8.854386 1.784345 151 H 12.510481 7.188972 1.423036 152 H 8.727925 2.496214 4.301337 153 H 9.757454 1.024196 4.372566 154 H 9.718827 2.012899 2.877431 155 H 13.210193 2.867720 9.294350 156 H 12.598013 1.185850 9.145349 157 H 12.494152 2.032821 10.721975 158 H 12.344750 7.499520 11.698272 159 H 11.734596 6.355965 12.949120 160 H 11.221370 8.068456 12.980730 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.569E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.062917 Norm of Displacement of Cartesian Coordinates: 0.185408 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 105 -18978.9997516 -0.0001230 0.001005 0.039453 Step 105 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.122983E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.100537E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.394532E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600480Ha -20.4180702Ha 1.48E-02 47.9m 1 Ef -18978.593445Ha -20.4110348Ha 1.16E-02 47.9m 2 Ef -18978.601413Ha -20.4190028Ha 2.52E-03 47.9m 3 Ef -18978.600726Ha -20.4183163Ha 1.23E-03 47.9m 4 Ef -18978.600620Ha -20.4182101Ha 8.44E-04 48.0m 5 Ef -18978.600582Ha -20.4181724Ha 5.83E-04 48.0m 6 Ef -18978.600579Ha -20.4181687Ha 8.96E-05 48.0m 7 Ef -18978.600598Ha -20.4181878Ha 3.95E-05 48.0m 8 Ef -18978.600602Ha -20.4181921Ha 1.83E-05 48.0m 9 Ef -18978.600603Ha -20.4181934Ha 1.09E-05 48.1m 10 Ef -18978.600604Ha -20.4181944Ha 6.52E-06 48.1m 11 Ef -18978.600606Ha -20.4181956Ha 2.31E-06 48.1m 12 Ef -18978.600606Ha -20.4181962Ha 9.76E-07 48.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17239Ha -4.691eV Energy of Lowest Unoccupied Molecular Orbital: -0.12050Ha -3.279eV 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 15.500926 19.658128 17.746682 0.000394 0.000048 0.000441 df S 13.551186 21.255778 21.562450 0.000157 0.000182 -0.000166 df Au 16.742872 20.813475 8.696305 0.000201 -0.000200 0.000283 df S 14.340388 21.025518 4.763457 -0.000418 -0.000085 0.000021 df Au 18.094550 24.176029 13.326096 -0.002394 -0.000039 0.002725 df Au 22.089283 26.615474 16.058146 0.002999 0.002233 0.001867 df Au 13.894372 25.479870 10.135753 -0.000404 0.002271 -0.000798 df Au 14.563829 15.448919 13.064366 0.001381 -0.001927 -0.000323 df Au 10.512734 17.758681 15.854747 -0.003265 -0.002114 0.000431 df Au 15.654175 10.969956 10.300888 -0.003437 -0.002418 0.000047 df Au 23.375149 22.310297 13.422133 -0.000967 -0.000332 -0.000548 df Au 26.915976 19.877336 16.253287 -0.000608 -0.000234 -0.000556 df Au 22.271913 26.520887 10.705342 0.001541 -0.002771 -0.001094 df Au 27.229277 19.715374 10.843688 0.000977 -0.000532 -0.000810 df Au 13.527992 21.007893 12.972808 -0.000118 0.002090 0.000396 df S 7.581994 15.522722 18.516747 -0.000094 -0.000041 -0.000127 df S 30.772153 18.278913 8.374004 0.000109 0.000043 -0.000336 df Au 23.760552 16.587628 13.492960 0.000257 0.001623 0.001688 df Au 20.643596 20.797718 17.825178 -0.000644 0.000370 0.000120 df S 22.366907 22.702119 21.609272 0.000692 -0.001268 -0.000128 df Au 21.955525 19.729294 8.965923 0.000893 0.000306 0.000227 df S 23.522956 21.773937 5.137990 -0.000144 -0.000340 0.000205 df Au 23.825908 11.966149 16.213741 0.001707 -0.000373 -0.000594 df S 21.880098 30.579104 8.654873 -0.000602 0.000479 0.000546 df S 21.007160 30.415671 18.286007 -0.001809 -0.000257 -0.001224 df Au 19.665104 12.927856 13.226149 -0.002133 -0.000866 0.003006 df S 27.455244 10.264718 18.375485 -0.000951 0.000003 0.001751 df Au 24.132152 11.897177 10.864076 -0.001229 0.000605 -0.000153 df S 27.815644 9.930261 9.049837 0.000287 0.000064 -0.000370 df S 30.708535 18.542856 18.368023 -0.000644 0.000344 0.001727 df Au 15.662657 10.893192 15.683225 0.003081 0.002440 0.000205 df S 12.548509 8.228091 17.651415 0.000042 0.000053 0.000042 df S 12.810597 8.835072 7.453540 0.000299 0.000237 0.000092 df S 13.196349 29.166505 7.536812 -0.000081 0.000007 0.000297 df Au 18.888897 15.711725 17.773026 -0.003598 0.000452 -0.000155 df S 18.922512 12.918345 21.409612 0.001818 0.000112 -0.000147 df Au 18.373319 15.726882 8.796612 -0.000307 0.000344 -0.000000 df S 19.663079 13.586350 4.919595 -0.000253 -0.000277 0.000117 df Au 13.347750 25.496645 15.454068 0.000749 -0.002425 0.000064 df Au 10.481202 17.751361 10.493910 0.003198 0.001916 0.000759 df S 7.069931 15.524162 8.451815 0.000299 0.000286 -0.000193 df S 12.262255 29.645386 16.980762 -0.000090 -0.000283 -0.000146 df Au 10.115929 11.908648 18.058934 0.000007 0.000018 -0.000046 df Au 9.959987 12.212381 7.906812 -0.000411 -0.000331 -0.000413 df Au 16.632321 29.957814 17.730282 -0.000047 0.000537 0.000452 df Au 17.535500 29.837852 8.191024 -0.000183 -0.000066 0.000061 df Au 29.066991 14.418469 18.362096 0.001318 -0.000545 -0.002780 df Au 29.222613 14.130116 8.675795 -0.000368 0.000111 0.000701 df Au 20.368166 9.795389 7.118313 0.000894 0.000119 -0.000031 df S 21.013385 5.662922 8.623043 -0.000455 0.000092 -0.000008 df Au 20.554455 5.800637 13.011521 0.000183 -0.000049 0.000025 df Au 19.938897 9.223541 19.158405 0.000152 -0.000022 0.000282 df S 20.330872 5.164182 17.381127 -0.000339 -0.000018 -0.000090 df Au 26.288847 24.360026 7.478498 -0.000022 -0.000168 -0.000189 df S 29.769675 26.469841 9.296147 -0.000204 0.000421 0.000022 df Au 29.349894 26.169671 13.694450 0.000587 -0.000629 0.000004 df Au 25.895574 24.491592 19.612757 -0.000884 0.002367 0.000140 df S 29.622646 26.366342 18.115721 0.000134 -0.000889 0.000044 df Au 10.605219 22.179379 6.875998 0.000205 0.000383 0.000032 df S 6.621206 23.466895 8.385110 0.000014 -0.000070 0.000024 df Au 6.888288 23.581277 12.797202 0.000077 -0.000181 -0.000010 df Au 10.112371 22.607047 19.092414 -0.000240 -0.000773 -0.000117 df S 6.374515 24.060550 17.158797 0.000174 0.000369 -0.000040 df Au 18.813512 18.744604 13.241148 0.002209 -0.000400 -0.007736 df C 6.480127 16.779731 5.270962 0.000104 0.000025 0.000116 df C 14.038497 9.265317 4.233123 -0.000133 -0.000001 -0.000017 df C 8.195573 16.512082 21.790106 0.000244 -0.000135 -0.000047 df C 13.490614 7.478399 20.909834 -0.000073 0.000130 -0.000030 df C 3.958396 21.712129 17.995221 0.000265 -0.000405 0.000027 df C 6.361302 26.810760 7.493550 0.000081 0.000004 0.000137 df C 13.880746 17.727614 3.788723 -0.000121 0.000036 -0.000009 df C 15.425950 24.065951 22.347225 0.000183 -0.000054 0.000318 df C 10.758101 29.494049 20.104418 0.000114 -0.000153 0.000087 df C 21.516098 29.864697 21.676238 -0.000135 0.000034 -0.000089 df C 23.028438 30.454012 5.376671 0.000329 -0.000020 -0.000073 df C 13.060029 28.094708 4.232480 0.000205 -0.000090 -0.000008 df C 20.923028 23.747438 3.979386 0.000177 0.000286 -0.000265 df C 29.266635 29.860068 8.768111 -0.000241 0.000039 0.000190 df C 29.177689 29.749566 18.782179 0.000383 0.000092 -0.000005 df C 23.605454 20.090943 23.507646 0.000011 0.000036 0.000273 df C 30.715244 19.572091 21.679447 0.000053 0.000030 -0.000100 df C 26.803780 9.514764 21.708350 -0.000170 0.000117 -0.000020 df C 27.196588 8.863274 5.805804 -0.000088 0.000172 0.000054 df C 30.182554 19.141090 5.062075 0.000080 0.000070 -0.000006 df C 22.804522 14.823749 4.129491 0.000092 -0.000204 0.000027 df C 18.270114 3.861721 7.494686 0.000024 -0.000294 -0.000158 df C 23.527093 4.078027 18.190043 0.000046 0.000056 -0.000087 df C 21.718899 13.655700 23.303071 -0.000062 -0.000147 0.000149 df H 5.504183 15.316353 4.172197 -0.000035 0.000005 -0.000045 df H 8.233974 17.332599 4.324081 -0.000026 -0.000047 -0.000017 df H 5.258299 18.440205 5.491543 -0.000086 -0.000024 -0.000005 df H 12.559989 8.657362 2.912156 -0.000011 -0.000028 0.000056 df H 15.717480 8.065928 4.022169 0.000002 -0.000010 0.000024 df H 14.559719 11.234880 3.870952 0.000020 -0.000047 0.000053 df H 10.219961 16.506824 22.219252 -0.000016 0.000013 0.000009 df H 7.192088 15.202287 23.046417 -0.000098 0.000140 0.000025 df H 7.448803 18.433538 22.021630 0.000018 0.000106 0.000013 df H 14.973709 6.032190 20.809251 0.000074 0.000019 0.000048 df H 11.824770 6.716418 21.881980 0.000030 -0.000030 0.000054 df H 14.202599 9.143448 21.909258 0.000029 0.000031 -0.000011 df H 3.673465 21.804018 20.047121 -0.000157 0.000074 -0.000117 df H 4.529923 19.802063 17.433812 0.000044 -0.000030 -0.000100 df H 2.205140 22.248063 17.025743 -0.000092 -0.000016 -0.000003 df H 4.595960 27.536558 8.305229 -0.000021 0.000048 -0.000044 df H 6.269541 26.908628 5.424272 0.000013 0.000042 0.000059 df H 7.970882 27.908323 8.196657 -0.000013 -0.000004 0.000008 df H 13.227206 16.555299 5.367886 0.000020 0.000005 -0.000022 df H 15.703900 17.011052 3.109360 -0.000053 0.000021 0.000010 df H 12.493615 17.713592 2.247144 0.000001 0.000100 0.000005 df H 15.822554 25.216586 20.668132 -0.000044 -0.000010 0.000052 df H 17.217982 23.407746 23.155563 -0.000072 0.000018 -0.000048 df H 14.377521 25.174231 23.753757 -0.000078 0.000018 -0.000048 df H 11.650692 28.080877 21.321594 -0.000030 0.000069 -0.000063 df H 8.769050 28.992785 19.800867 -0.000069 0.000097 -0.000020 df H 10.894100 31.374339 20.970428 -0.000033 0.000036 0.000002 df H 20.694560 31.463385 22.711715 0.000057 0.000100 -0.000011 df H 23.564601 29.793356 21.995409 0.000046 0.000057 0.000017 df H 20.664133 28.085160 22.300635 0.000015 -0.000033 0.000005 df H 22.426626 32.200862 4.433177 -0.000224 -0.000087 -0.000125 df H 22.277976 28.815863 4.368508 -0.000124 0.000084 -0.000022 df H 25.095825 30.351412 5.422515 -0.000051 -0.000084 -0.000005 df H 11.230372 27.163418 3.939920 -0.000038 -0.000070 0.000021 df H 14.575754 26.754274 3.801267 -0.000137 -0.000049 0.000035 df H 13.209199 29.766746 3.013358 -0.000071 -0.000081 -0.000039 df H 21.696547 25.018175 2.535281 0.000018 0.000041 0.000168 df H 20.037040 24.825865 5.511135 -0.000154 0.000054 0.000086 df H 19.514140 22.488401 3.125439 -0.000037 -0.000124 -0.000084 df H 29.339797 30.199738 6.724070 0.000167 0.000001 0.000076 df H 30.827272 30.868979 9.688715 0.000111 -0.000133 -0.000017 df H 27.455855 30.488211 9.551352 0.000041 -0.000035 0.000049 df H 27.387964 30.434567 17.997772 -0.000024 -0.000035 0.000156 df H 30.768306 30.773227 17.933527 -0.000020 -0.000111 0.000046 df H 29.205261 29.998010 20.841121 0.000086 -0.000046 0.000049 df H 21.977448 19.209461 24.437042 0.000015 0.000019 0.000005 df H 24.893389 20.861787 24.937171 -0.000090 -0.000014 -0.000028 df H 24.573544 18.700962 22.318771 -0.000007 0.000020 -0.000090 df H 31.081494 21.612946 21.682660 -0.000022 0.000034 -0.000024 df H 32.254915 18.575120 22.647536 0.000052 0.000069 -0.000025 df H 28.916675 19.185137 22.619441 -0.000015 0.000036 -0.000016 df H 24.989664 8.515563 21.817966 0.000091 -0.000018 -0.000035 df H 26.739597 11.216283 22.879758 0.000149 0.000045 0.000083 df H 28.340231 8.283827 22.361328 0.000033 -0.000007 -0.000033 df H 26.129690 7.091019 5.934068 -0.000078 -0.000017 -0.000002 df H 29.026692 8.529347 4.889671 -0.000039 -0.000173 0.000058 df H 26.106164 10.253425 4.730844 0.000110 0.000027 -0.000030 df H 30.468183 21.187990 4.893778 -0.000079 0.000026 -0.000013 df H 28.258457 18.659832 4.472020 0.000001 -0.000064 -0.000050 df H 31.564811 18.129942 3.891563 -0.000069 -0.000037 -0.000046 df H 24.031848 14.901503 5.798275 -0.000068 0.000156 0.000032 df H 22.557901 16.735751 3.368322 0.000017 0.000096 0.000088 df H 23.627686 13.587702 2.681609 -0.000014 0.000097 0.000010 df H 16.491026 4.718088 8.118805 0.000037 0.000035 -0.000097 df H 18.437692 1.936746 8.244989 0.000033 0.000097 -0.000035 df H 18.360619 3.812455 5.423711 0.000074 0.000083 -0.000031 df H 24.967147 5.422013 17.551641 -0.000085 -0.000101 0.000096 df H 23.812371 2.242532 17.268947 -0.000088 -0.000096 0.000008 df H 23.616108 3.842442 20.248683 -0.000021 -0.000043 0.000023 df H 23.328498 14.166744 22.106684 -0.000013 0.000026 0.000042 df H 22.175823 12.005800 24.470276 0.000043 -0.000027 -0.000094 df H 21.207535 15.243726 24.529827 -0.000006 0.000060 -0.000055 df binding energy -20.8174265Ha -566.47124eV -13063.393kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0893674Ha Electrostatic = 5.0280811Ha Exchange-correlation = 7.3371678Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992303Ha ===================== Total DFT-D energy = -18978.9998366Ha Total Energy Binding E Time Iter Ef -18978.999837Ha -20.8174265Ha 48.2m 14 Df binding energy extrapolated to T=0K -20.8174265 Ha -566.47124 eV Evaluating last optimization step: Predicted energy change = -0.569E-04 Ha Actual energy change = -0.850E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.202737 10.402634 9.391140 2 S 7.170979 11.248073 11.410357 3 Au 8.859946 11.014017 4.601887 4 S 7.588607 11.126225 2.520713 5 Au 9.575224 12.793404 7.051866 6 Au 11.689145 14.084302 8.497605 7 Au 7.352585 13.483367 5.363609 8 Au 7.706847 8.175216 6.913365 9 Au 5.563099 9.397489 8.389971 10 Au 8.283833 5.805050 5.450995 11 Au 12.369596 11.806101 7.102687 12 Au 14.243321 10.518633 8.600869 13 Au 11.785789 14.034249 5.665023 14 Au 14.409113 10.432926 5.738233 15 Au 7.158705 11.116898 6.864914 16 S 4.012218 8.214271 9.798640 17 S 16.283922 9.672784 4.431332 18 Au 12.573543 8.777795 7.140167 19 Au 10.924121 11.005678 9.432678 20 S 11.836058 12.013444 11.435134 21 Au 11.618363 10.440293 4.744562 22 S 12.447812 11.522271 2.718907 23 Au 12.608128 6.332213 8.579942 24 S 11.578449 16.181765 4.579962 25 S 11.116510 16.095280 9.676538 26 Au 10.406325 6.841127 6.998977 27 S 14.528689 5.431855 9.723888 28 Au 12.770185 6.295715 5.749022 29 S 14.719405 5.254868 4.788967 30 S 16.250257 9.812457 9.719939 31 Au 8.288321 5.764429 8.299205 32 S 6.640385 4.354118 9.340726 33 S 6.779076 4.675319 3.944244 34 S 6.983207 15.434250 3.988309 35 Au 9.995574 8.314287 9.405080 36 S 10.013362 6.836094 11.329479 37 Au 9.722742 8.322308 4.654967 38 S 10.405253 7.189587 2.603337 39 Au 7.063325 13.492243 8.177941 40 Au 5.546413 9.393616 5.553138 41 S 3.741246 8.215033 4.472508 42 S 6.488906 15.687663 8.985832 43 Au 5.353119 6.301785 9.556376 44 Au 5.270598 6.462514 4.184105 45 Au 8.801445 15.852992 9.382461 46 Au 9.279387 15.789511 4.334503 47 Au 15.381589 7.629925 9.716803 48 Au 15.463941 7.477336 4.591033 49 Au 10.778369 5.183496 3.766849 50 S 11.119804 2.996689 4.563118 51 Au 10.876949 3.069565 6.885400 52 Au 10.551210 4.880888 10.138191 53 S 10.758634 2.732768 9.197696 54 Au 13.911459 12.890770 3.957451 55 S 15.753434 14.007237 4.919309 56 Au 15.531295 13.848393 7.246791 57 Au 13.703348 12.960392 10.378624 58 S 15.675629 13.952468 9.586427 59 Au 5.612040 11.736822 3.638622 60 S 3.503791 12.418146 4.437209 61 Au 3.645125 12.478674 6.771988 62 Au 5.351236 11.963134 10.103270 63 S 3.373248 12.732295 9.080044 64 Au 9.955682 9.919217 7.006914 65 C 3.429136 8.879451 2.789273 66 C 7.428853 4.902995 2.240072 67 C 4.336910 8.737818 11.530828 68 C 7.138925 3.957398 11.065007 69 C 2.094693 11.489564 9.522661 70 C 3.366256 14.187643 3.965416 71 C 7.345374 9.381049 2.004906 72 C 8.163061 12.735153 11.825642 73 C 5.692942 15.607579 10.638800 74 C 11.385829 15.803717 11.470571 75 C 12.186125 16.115569 2.845212 76 C 6.911070 14.867079 2.239732 77 C 11.071989 12.566603 2.105800 78 C 15.487236 15.801267 4.639884 79 C 15.440168 15.742792 9.939101 80 C 12.491468 10.631669 12.439711 81 C 16.253807 10.357105 11.472270 82 C 14.183950 5.034996 11.487564 83 C 14.391814 4.690243 3.072299 84 C 15.971920 10.129029 2.678735 85 C 12.067633 7.844390 2.185232 86 C 9.668128 2.043535 3.966017 87 C 12.450002 2.157999 9.625756 88 C 11.493146 7.226285 12.331454 89 H 2.912688 8.105065 2.207832 90 H 4.357231 9.172016 2.288205 91 H 2.782572 9.758136 2.905999 92 H 6.646460 4.581278 1.541047 93 H 8.317332 4.268305 2.128440 94 H 7.704672 5.945242 2.048419 95 H 5.408171 8.735035 11.757922 96 H 3.805889 8.044704 12.195638 97 H 3.941737 9.754608 11.653345 98 H 7.923745 3.192098 11.011781 99 H 6.257399 3.554175 11.579445 100 H 7.515692 4.838504 11.593880 101 H 1.943914 11.538190 10.608480 102 H 2.397132 10.478801 9.225576 103 H 1.166910 11.773168 9.009635 104 H 2.432077 14.571719 4.394938 105 H 3.317698 14.239432 2.870401 106 H 4.218009 14.768449 4.337484 107 H 6.999536 8.760687 2.840563 108 H 8.310146 9.001861 1.645403 109 H 6.611336 9.373629 1.189137 110 H 8.372935 13.344043 10.937105 111 H 9.111364 12.386846 12.253396 112 H 7.608257 13.321630 12.569947 113 H 6.165280 14.859760 11.282902 114 H 4.640382 15.342321 10.478168 115 H 5.764909 16.602585 11.097073 116 H 10.951090 16.649706 12.018522 117 H 12.469850 15.765965 11.639469 118 H 10.934988 14.862027 11.800988 119 H 11.867659 17.039962 2.345936 120 H 11.788997 15.248698 2.311715 121 H 13.280139 16.061275 2.869472 122 H 5.942857 14.374262 2.084916 123 H 7.713157 14.157752 2.011544 124 H 6.990007 15.751884 1.594600 125 H 11.481318 13.239048 1.341613 126 H 10.603145 13.137282 2.916367 127 H 10.326438 11.900349 1.653911 128 H 15.525952 15.981013 3.558225 129 H 16.313090 16.335160 5.127047 130 H 14.529013 16.133667 5.054358 131 H 14.493086 16.105279 9.524011 132 H 16.281887 16.284490 9.490014 133 H 15.454758 15.874263 11.028646 134 H 11.629965 10.165209 12.931526 135 H 13.173014 11.039582 13.196183 136 H 13.003760 9.896123 11.810585 137 H 16.447619 11.437079 11.473970 138 H 17.068566 9.829530 11.984560 139 H 15.302045 10.152337 11.969693 140 H 13.223960 4.506242 11.545570 141 H 14.149985 5.935401 12.107446 142 H 14.997004 4.383612 11.833105 143 H 13.827237 3.752406 3.140174 144 H 15.360264 4.513536 2.587503 145 H 13.814787 5.425879 2.503455 146 H 16.123068 11.212201 2.589676 147 H 14.953731 9.874358 2.366491 148 H 16.703379 9.593952 2.059326 149 H 12.717106 7.885536 3.068315 150 H 11.937127 8.856178 1.782439 151 H 12.503233 7.190302 1.419046 152 H 8.726675 2.496705 4.296286 153 H 9.756806 1.024882 4.363060 154 H 9.716021 2.017464 2.870104 155 H 13.212045 2.869206 9.287928 156 H 12.600964 1.186697 9.138333 157 H 12.497106 2.033333 10.715141 158 H 12.344910 7.496718 11.698353 159 H 11.734940 6.353196 12.949113 160 H 11.222544 8.066633 12.980626 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.880E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.110286 Norm of Displacement of Cartesian Coordinates: 0.222461 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 106 -18978.9998366 -0.0000850 0.001420 0.045213 Step 106 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.849565E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.142034E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.452130E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600598Ha -20.4181877Ha 1.48E-02 48.3m 1 Ef -18978.593647Ha -20.4112369Ha 1.16E-02 48.3m 2 Ef -18978.601606Ha -20.4191960Ha 2.52E-03 48.3m 3 Ef -18978.600927Ha -20.4185169Ha 1.22E-03 48.4m 4 Ef -18978.600820Ha -20.4184101Ha 8.37E-04 48.4m 5 Ef -18978.600783Ha -20.4183732Ha 5.77E-04 48.4m 6 Ef -18978.600781Ha -20.4183705Ha 8.99E-05 48.4m 7 Ef -18978.600799Ha -20.4183892Ha 4.03E-05 48.4m 8 Ef -18978.600804Ha -20.4183942Ha 1.92E-05 48.5m 9 Ef -18978.600806Ha -20.4183957Ha 1.10E-05 48.5m 10 Ef -18978.600806Ha -20.4183964Ha 6.65E-06 48.5m 11 Ef -18978.600807Ha -20.4183974Ha 2.51E-06 48.5m 12 Ef -18978.600808Ha -20.4183977Ha 1.13E-06 48.5m 13 Ef -18978.600808Ha -20.4183979Ha 6.96E-07 48.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17244Ha -4.692eV Energy of Lowest Unoccupied Molecular Orbital: -0.12056Ha -3.281eV 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 15.505263 19.664045 17.750405 0.000538 -0.000004 0.000300 df S 13.561991 21.278200 21.567288 0.000079 0.000397 -0.000022 df Au 16.743426 20.814536 8.699471 0.000005 -0.000397 0.000204 df S 14.346285 21.040143 4.765680 -0.000242 0.000036 -0.000039 df Au 18.093182 24.174992 13.328283 -0.002059 -0.000096 0.002716 df Au 22.083615 26.616415 16.063441 0.002978 0.002222 0.001953 df Au 13.898794 25.485154 10.134955 -0.000392 0.002424 -0.000772 df Au 14.561341 15.455231 13.069098 0.001080 -0.001654 -0.000242 df Au 10.512726 17.761074 15.862932 -0.003168 -0.002009 0.000490 df Au 15.650158 10.973566 10.301471 -0.003481 -0.002534 -0.000121 df Au 23.368474 22.313946 13.426204 -0.001353 -0.000330 -0.000449 df Au 26.909309 19.879876 16.257353 -0.000488 -0.000198 -0.000305 df Au 22.263905 26.522127 10.703295 0.001507 -0.002791 -0.001355 df Au 27.224269 19.712547 10.844596 0.000818 -0.000543 -0.000949 df Au 13.527048 20.998360 12.971084 -0.000400 0.000904 0.000070 df S 7.590196 15.522194 18.534877 -0.000200 -0.000275 -0.000163 df S 30.760454 18.268820 8.365291 0.000121 -0.000041 -0.000560 df Au 23.757898 16.583501 13.490273 -0.000083 0.001568 0.001615 df Au 20.646890 20.796946 17.829094 -0.000850 0.000337 -0.000217 df S 22.367021 22.699198 21.617628 0.001057 -0.001128 -0.000144 df Au 21.959192 19.732842 8.971472 0.001012 0.000410 0.000509 df S 23.536888 21.771485 5.140996 0.000391 -0.000261 0.000232 df Au 23.822870 11.965558 16.211114 0.001560 -0.000304 -0.000688 df S 21.878898 30.577959 8.649108 -0.000797 0.000391 0.000540 df S 21.002125 30.415233 18.293411 -0.001775 -0.000267 -0.001190 df Au 19.663933 12.930241 13.224602 -0.002042 -0.000857 0.003033 df S 27.455095 10.265768 18.371394 -0.000903 0.000042 0.001856 df Au 24.130515 11.891173 10.860385 -0.001170 0.000517 -0.000257 df S 27.811537 9.918666 9.044125 0.000349 0.000013 -0.000363 df S 30.703934 18.544655 18.368212 -0.000678 0.000313 0.001797 df Au 15.663452 10.896590 15.683855 0.003049 0.002382 0.000270 df S 12.552838 8.229244 17.651526 0.000122 0.000163 -0.000117 df S 12.809328 8.829126 7.459652 0.000351 0.000247 0.000150 df S 13.198854 29.165466 7.522701 0.000036 0.000072 0.000278 df Au 18.891495 15.711748 17.779067 -0.003429 0.000491 -0.000084 df S 18.920293 12.913211 21.412061 0.001685 0.000269 0.000032 df Au 18.372616 15.734225 8.799366 -0.000255 0.000460 -0.000068 df S 19.646520 13.595820 4.916644 -0.000448 -0.000080 -0.000056 df Au 13.340172 25.499664 15.447072 0.000561 -0.001938 0.000376 df Au 10.478155 17.751569 10.494975 0.003584 0.002291 0.000847 df S 7.067920 15.517303 8.453476 0.000137 0.000124 -0.000309 df S 12.260061 29.651520 16.966556 0.000036 -0.000301 -0.000208 df Au 10.121652 11.909308 18.068093 -0.000020 0.000093 0.000062 df Au 9.955457 12.202887 7.916117 -0.000472 -0.000360 -0.000407 df Au 16.628370 29.962413 17.724278 -0.000059 0.000527 0.000454 df Au 17.536286 29.841219 8.169189 -0.000357 0.000019 0.000027 df Au 29.067859 14.418427 18.361975 0.001395 -0.000609 -0.002829 df Au 29.214268 14.119994 8.668263 -0.000334 0.000120 0.000685 df Au 20.358570 9.803953 7.116511 0.000911 0.000135 0.000140 df S 21.012575 5.667438 8.610631 -0.000292 0.000046 -0.000001 df Au 20.557554 5.799882 12.999215 0.000075 -0.000057 -0.000131 df Au 19.939188 9.219958 19.153821 0.000155 0.000008 0.000271 df S 20.337692 5.161336 17.369311 -0.000300 -0.000246 -0.000191 df Au 26.288619 24.359105 7.493981 -0.000151 -0.000255 -0.000141 df S 29.769815 26.462995 9.317172 -0.000292 0.000406 -0.000085 df Au 29.349420 26.175644 13.717639 0.000570 -0.000537 0.000265 df Au 25.890714 24.490461 19.620270 -0.000971 0.002339 -0.000009 df S 29.616545 26.376583 18.138461 0.000086 -0.001105 0.000225 df Au 10.606281 22.181598 6.879821 0.000190 0.000486 0.000135 df S 6.617698 23.458948 8.387637 -0.000245 -0.000249 -0.000147 df Au 6.896266 23.573453 12.801082 0.000264 -0.000125 0.000155 df Au 10.119943 22.617391 19.097797 -0.000111 -0.000629 -0.000083 df S 6.378555 24.057337 17.161521 0.000131 0.000282 -0.000049 df Au 18.820387 18.746932 13.249469 0.002641 -0.000228 -0.007347 df C 6.489656 16.766226 5.268192 0.000249 0.000061 0.000175 df C 14.031490 9.265624 4.237834 -0.000198 -0.000033 -0.000004 df C 8.224117 16.512084 21.804568 0.000353 -0.000244 -0.000022 df C 13.495296 7.476572 20.909533 -0.000162 0.000164 -0.000008 df C 3.964820 21.707870 18.000249 0.000376 -0.000565 -0.000042 df C 6.363564 26.805705 7.503129 0.000173 0.000038 0.000280 df C 13.889366 17.744503 3.781103 -0.000173 0.000041 -0.000044 df C 15.434514 24.092192 22.340308 0.000200 -0.000118 0.000439 df C 10.748410 29.502347 20.086927 0.000109 -0.000242 0.000140 df C 21.497372 29.860881 21.684976 -0.000281 0.000004 -0.000100 df C 23.056891 30.452696 5.380959 0.000770 0.000130 -0.000091 df C 13.058960 28.090219 4.219792 0.000360 -0.000057 0.000016 df C 20.927877 23.731380 3.974365 -0.000195 0.000354 -0.000470 df C 29.280464 29.853562 8.777520 -0.000401 0.000088 0.000214 df C 29.149172 29.758988 18.795707 0.000372 0.000190 -0.000031 df C 23.601731 20.089226 23.520697 -0.000025 -0.000059 0.000352 df C 30.711924 19.577616 21.677879 0.000060 -0.000018 -0.000241 df C 26.805030 9.509842 21.702586 -0.000282 0.000197 -0.000114 df C 27.185852 8.857063 5.799538 -0.000033 0.000258 0.000049 df C 30.169111 19.133606 5.055142 0.000156 0.000106 0.000055 df C 22.789367 14.826396 4.120340 0.000122 -0.000368 -0.000042 df C 18.266848 3.866979 7.484896 -0.000053 -0.000442 -0.000202 df C 23.534856 4.078240 18.180217 0.000148 -0.000039 -0.000124 df C 21.718053 13.648548 23.304471 -0.000146 -0.000236 0.000243 df H 5.514388 15.301640 4.170303 -0.000053 0.000001 -0.000047 df H 8.247000 17.313153 4.324633 -0.000051 -0.000084 -0.000017 df H 5.269137 18.428996 5.479579 -0.000121 -0.000052 -0.000017 df H 12.554395 8.652603 2.917921 0.000034 -0.000032 0.000078 df H 15.715986 8.074728 4.023632 0.000012 0.000044 0.000005 df H 14.544661 11.237487 3.876387 0.000044 -0.000040 0.000053 df H 10.251827 16.515027 22.217101 -0.000021 0.000058 -0.000025 df H 7.235816 15.198160 23.068726 -0.000125 0.000175 0.000042 df H 7.470644 18.430160 22.043018 -0.000007 0.000083 0.000036 df H 14.976643 6.028484 20.808110 0.000114 0.000026 0.000073 df H 11.828970 6.716961 21.882715 0.000028 -0.000029 0.000074 df H 14.210840 9.140081 21.908889 0.000061 0.000011 -0.000021 df H 3.680713 21.801262 20.052217 -0.000228 0.000144 -0.000127 df H 4.535315 19.797861 17.438615 0.000008 0.000032 -0.000116 df H 2.210533 22.244914 17.033221 -0.000093 0.000037 0.000064 df H 4.600871 27.534199 8.318131 -0.000021 0.000047 -0.000059 df H 6.269572 26.908303 5.434013 0.000028 0.000069 0.000028 df H 7.976555 27.898360 8.205511 -0.000021 -0.000018 -0.000047 df H 13.235208 16.568744 5.357210 0.000070 0.000027 -0.000030 df H 15.713631 17.029420 3.103251 -0.000057 -0.000011 0.000041 df H 12.504518 17.733027 2.237643 0.000038 0.000085 0.000007 df H 15.825689 25.238977 20.657155 -0.000074 -0.000007 0.000042 df H 17.229054 23.438710 23.146461 -0.000094 0.000027 -0.000100 df H 14.386278 25.203114 23.744776 -0.000126 0.000007 -0.000104 df H 11.638379 28.090325 21.307261 -0.000037 0.000068 -0.000085 df H 8.760286 29.000451 19.778829 -0.000054 0.000127 -0.000025 df H 10.880830 31.383514 20.951415 -0.000070 0.000024 -0.000026 df H 20.676487 31.461781 22.717543 0.000123 0.000161 -0.000031 df H 23.544625 29.785932 22.011600 0.000047 0.000083 0.000056 df H 20.640235 28.082458 22.305597 0.000025 -0.000073 -0.000011 df H 22.459309 32.197007 4.430277 -0.000325 -0.000160 -0.000160 df H 22.317008 28.813013 4.366730 -0.000193 0.000111 -0.000063 df H 25.123542 30.352469 5.447528 -0.000049 -0.000107 0.000093 df H 11.228809 27.158536 3.930000 -0.000074 -0.000104 0.000003 df H 14.573569 26.749011 3.787696 -0.000192 -0.000046 0.000027 df H 13.206126 29.761222 2.998754 -0.000095 -0.000045 -0.000083 df H 21.695381 24.996357 2.522097 0.000066 -0.000010 0.000178 df H 20.042606 24.814434 5.502892 -0.000107 -0.000050 0.000085 df H 19.521017 22.462722 3.132014 -0.000071 -0.000121 0.000018 df H 29.355685 30.186040 6.732315 0.000234 0.000012 0.000053 df H 30.846535 30.858995 9.693161 0.000215 -0.000121 -0.000109 df H 27.472307 30.490173 9.559489 0.000071 -0.000096 0.000038 df H 27.361076 30.431700 17.997685 0.000007 -0.000093 0.000136 df H 30.739121 30.790252 17.955237 -0.000065 -0.000109 -0.000004 df H 29.160048 30.012068 20.854291 0.000056 -0.000067 0.000065 df H 21.971845 19.210475 24.449571 -0.000023 0.000015 0.000020 df H 24.888943 20.862042 24.949852 -0.000071 0.000032 -0.000045 df H 24.570191 18.697456 22.334360 -0.000010 0.000048 -0.000080 df H 31.079695 21.618231 21.678856 -0.000033 0.000033 0.000013 df H 32.251191 18.581953 22.647997 0.000074 0.000118 -0.000010 df H 28.912956 19.194791 22.618975 -0.000050 0.000092 -0.000003 df H 24.993615 8.505693 21.810954 0.000124 -0.000103 -0.000048 df H 26.738570 11.209102 22.877171 0.000225 0.000034 0.000093 df H 28.343927 8.280948 22.354054 0.000029 -0.000021 -0.000005 df H 26.129501 7.078164 5.927396 -0.000078 -0.000041 -0.000017 df H 29.013291 8.535162 4.874246 -0.000050 -0.000197 0.000082 df H 26.081159 10.243527 4.734576 0.000081 0.000018 -0.000012 df H 30.461249 21.179526 4.886798 -0.000105 0.000031 -0.000001 df H 28.242732 18.658951 4.466995 -0.000020 -0.000052 -0.000064 df H 31.546293 18.117360 3.882994 -0.000078 -0.000087 -0.000046 df H 24.019583 14.901874 5.787163 -0.000078 0.000229 0.000064 df H 22.546296 16.739836 3.361651 0.000046 0.000105 0.000135 df H 23.606934 13.589581 2.670085 -0.000032 0.000120 -0.000001 df H 16.489354 4.721160 8.116564 0.000036 0.000053 -0.000067 df H 18.437837 1.940541 8.230057 0.000039 0.000149 -0.000025 df H 18.351347 3.824326 5.413649 0.000060 0.000134 -0.000016 df H 24.973957 5.424409 17.544209 -0.000082 -0.000072 0.000151 df H 23.822557 2.243233 17.259208 -0.000100 -0.000081 0.000044 df H 23.621635 3.842493 20.238987 -0.000031 -0.000017 0.000044 df H 23.327465 14.157923 22.106814 0.000017 0.000061 0.000027 df H 22.174740 11.998667 24.471742 0.000071 -0.000037 -0.000128 df H 21.209608 15.238674 24.529769 0.000027 0.000119 -0.000102 df binding energy -20.8175541Ha -566.47471eV -13063.473kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1022519Ha Electrostatic = 5.0411748Ha Exchange-correlation = 7.3367569Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991562Ha ===================== Total DFT-D energy = -18978.9999642Ha Total Energy Binding E Time Iter Ef -18978.999964Ha -20.8175541Ha 48.7m 15 Df binding energy extrapolated to T=0K -20.8175541 Ha -566.47471 eV Evaluating last optimization step: Predicted energy change = -0.880E-04 Ha Actual energy change = -0.128E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.205032 10.405765 9.393110 2 S 7.176697 11.259939 11.412917 3 Au 8.860239 11.014578 4.603562 4 S 7.591727 11.133964 2.521889 5 Au 9.574500 12.792855 7.053024 6 Au 11.686146 14.084800 8.500407 7 Au 7.354925 13.486163 5.363187 8 Au 7.705530 8.178556 6.915869 9 Au 5.563095 9.398756 8.394302 10 Au 8.281707 5.806961 5.451303 11 Au 12.366064 11.808032 7.104841 12 Au 14.239793 10.519977 8.603020 13 Au 11.781551 14.034905 5.663940 14 Au 14.406463 10.431431 5.738713 15 Au 7.158206 11.111853 6.864002 16 S 4.016559 8.213991 9.808235 17 S 16.277731 9.667443 4.426721 18 Au 12.572138 8.775611 7.138745 19 Au 10.925864 11.005270 9.434750 20 S 11.836118 12.011898 11.439556 21 Au 11.620304 10.442170 4.747499 22 S 12.455185 11.520974 2.720498 23 Au 12.606520 6.331900 8.578552 24 S 11.577814 16.181159 4.576911 25 S 11.113846 16.095048 9.680456 26 Au 10.405705 6.842389 6.998158 27 S 14.528611 5.432410 9.721723 28 Au 12.769319 6.292538 5.747068 29 S 14.717232 5.248732 4.785945 30 S 16.247822 9.813409 9.720039 31 Au 8.288742 5.766227 8.299539 32 S 6.642676 4.354729 9.340785 33 S 6.778404 4.672172 3.947478 34 S 6.984533 15.433700 3.980842 35 Au 9.996949 8.314299 9.408277 36 S 10.012188 6.833377 11.330775 37 Au 9.722370 8.326193 4.656424 38 S 10.396491 7.194598 2.601776 39 Au 7.059315 13.493841 8.174239 40 Au 5.544801 9.393726 5.553701 41 S 3.740182 8.211403 4.473387 42 S 6.487745 15.690909 8.978315 43 Au 5.356148 6.302134 9.561223 44 Au 5.268201 6.457489 4.189029 45 Au 8.799354 15.855426 9.379284 46 Au 9.279803 15.791293 4.322949 47 Au 15.382049 7.629903 9.716739 48 Au 15.459525 7.471979 4.587047 49 Au 10.773291 5.188029 3.765895 50 S 11.119376 2.999079 4.556550 51 Au 10.878589 3.069166 6.878888 52 Au 10.551364 4.878992 10.135766 53 S 10.762243 2.731261 9.191443 54 Au 13.911338 12.890283 3.965644 55 S 15.753508 14.003614 4.930435 56 Au 15.531044 13.851554 7.259062 57 Au 13.700776 12.959794 10.382600 58 S 15.672401 13.957887 9.598460 59 Au 5.612602 11.737996 3.640644 60 S 3.501935 12.413941 4.438546 61 Au 3.649347 12.474534 6.774041 62 Au 5.355243 11.968608 10.106119 63 S 3.375386 12.730595 9.081486 64 Au 9.959320 9.920449 7.011317 65 C 3.434178 8.872305 2.787807 66 C 7.425145 4.903157 2.242565 67 C 4.352015 8.737819 11.538480 68 C 7.141403 3.956431 11.064848 69 C 2.098092 11.487310 9.525322 70 C 3.367453 14.184968 3.970485 71 C 7.349936 9.389987 2.000874 72 C 8.167593 12.749039 11.821982 73 C 5.687814 15.611970 10.629544 74 C 11.375919 15.801698 11.475195 75 C 12.201182 16.114873 2.847481 76 C 6.910504 14.864704 2.233018 77 C 11.074556 12.558106 2.103143 78 C 15.494554 15.797824 4.644863 79 C 15.425077 15.747778 9.946260 80 C 12.489498 10.630761 12.446617 81 C 16.252050 10.360028 11.471439 82 C 14.184611 5.032392 11.484514 83 C 14.386133 4.686956 3.068983 84 C 15.964806 10.125068 2.675066 85 C 12.059614 7.845791 2.180390 86 C 9.666399 2.046317 3.960836 87 C 12.454110 2.158112 9.620557 88 C 11.492699 7.222501 12.332195 89 H 2.918088 8.097279 2.206829 90 H 4.364124 9.161726 2.288497 91 H 2.788307 9.752205 2.899668 92 H 6.643500 4.578760 1.544097 93 H 8.316542 4.272962 2.129215 94 H 7.696703 5.946622 2.051296 95 H 5.425033 8.739376 11.756783 96 H 3.829029 8.042520 12.207444 97 H 3.953294 9.752821 11.664663 98 H 7.925298 3.190136 11.011178 99 H 6.259622 3.554463 11.579834 100 H 7.520053 4.836723 11.593685 101 H 1.947750 11.536731 10.611176 102 H 2.399986 10.476577 9.228118 103 H 1.169764 11.771501 9.013592 104 H 2.434676 14.570471 4.401766 105 H 3.317715 14.239261 2.875556 106 H 4.221011 14.763176 4.342169 107 H 7.003771 8.767802 2.834913 108 H 8.315295 9.011581 1.642169 109 H 6.617106 9.383914 1.184110 110 H 8.374594 13.355891 10.931296 111 H 9.117223 12.403231 12.248580 112 H 7.612891 13.336913 12.565194 113 H 6.158765 14.864760 11.275317 114 H 4.635744 15.346378 10.466506 115 H 5.757887 16.607440 11.087011 116 H 10.941526 16.648857 12.021606 117 H 12.459279 15.762036 11.648037 118 H 10.922342 14.860597 11.803613 119 H 11.884954 17.037922 2.344402 120 H 11.809652 15.247190 2.310774 121 H 13.294806 16.061835 2.882708 122 H 5.942030 14.371678 2.079666 123 H 7.712001 14.154967 2.004362 124 H 6.988381 15.748961 1.586872 125 H 11.480701 13.227502 1.334636 126 H 10.606091 13.131233 2.912005 127 H 10.330077 11.886761 1.657390 128 H 15.534360 15.973764 3.562588 129 H 16.323283 16.329877 5.129400 130 H 14.537719 16.134705 5.058664 131 H 14.478858 16.103762 9.523965 132 H 16.266442 16.293500 9.501502 133 H 15.430833 15.881702 11.035615 134 H 11.627000 10.165746 12.938156 135 H 13.170661 11.039717 13.202893 136 H 13.001985 9.894268 11.818834 137 H 16.446666 11.439875 11.471957 138 H 17.066595 9.833146 11.984804 139 H 15.300078 10.157446 11.969446 140 H 13.226051 4.501019 11.541860 141 H 14.149442 5.931601 12.106078 142 H 14.998960 4.382089 11.829256 143 H 13.827136 3.745603 3.136643 144 H 15.353172 4.516613 2.579340 145 H 13.801555 5.420641 2.505430 146 H 16.119399 11.207722 2.585982 147 H 14.945410 9.873892 2.363832 148 H 16.693580 9.587294 2.054792 149 H 12.710616 7.885732 3.062435 150 H 11.930986 8.858340 1.778909 151 H 12.492252 7.191297 1.412948 152 H 8.725790 2.498330 4.295101 153 H 9.756883 1.026890 4.355159 154 H 9.711115 2.023746 2.864780 155 H 13.215649 2.870473 9.283995 156 H 12.606354 1.187068 9.133179 157 H 12.500031 2.033360 10.710010 158 H 12.344363 7.492050 11.698422 159 H 11.734367 6.349421 12.949888 160 H 11.223641 8.063959 12.980595 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.920E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.132735 Norm of Displacement of Cartesian Coordinates: 0.200781 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 107 -18978.9999642 -0.0001276 0.001240 0.040263 Step 107 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.127624E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.124041E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.402629E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600753Ha -20.4183432Ha 1.48E-02 48.7m 1 Ef -18978.593785Ha -20.4113747Ha 1.16E-02 48.7m 2 Ef -18978.601735Ha -20.4193252Ha 2.51E-03 48.8m 3 Ef -18978.601061Ha -20.4186513Ha 1.22E-03 48.8m 4 Ef -18978.600955Ha -20.4185448Ha 8.34E-04 48.8m 5 Ef -18978.600919Ha -20.4185085Ha 5.76E-04 48.8m 6 Ef -18978.600917Ha -20.4185065Ha 8.99E-05 48.8m 7 Ef -18978.600935Ha -20.4185248Ha 4.10E-05 48.9m 8 Ef -18978.600941Ha -20.4185305Ha 2.00E-05 48.9m 9 Ef -18978.600942Ha -20.4185322Ha 1.12E-05 48.9m 10 Ef -18978.600943Ha -20.4185329Ha 6.35E-06 48.9m 11 Ef -18978.600943Ha -20.4185334Ha 2.55E-06 48.9m 12 Ef -18978.600944Ha -20.4185336Ha 1.25E-06 49.0m 13 Ef -18978.600944Ha -20.4185338Ha 7.68E-07 49.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17248Ha -4.693eV Energy of Lowest Unoccupied Molecular Orbital: -0.12058Ha -3.281eV 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 15.509534 19.670749 17.754160 0.000547 -0.000019 0.000123 df S 13.570631 21.302997 21.570441 0.000032 0.000527 0.000228 df Au 16.745971 20.815903 8.704160 -0.000120 -0.000572 0.000095 df S 14.354123 21.052526 4.769582 0.000018 0.000120 -0.000088 df Au 18.092600 24.173142 13.332711 -0.001703 -0.000157 0.002710 df Au 22.077129 26.616770 16.071661 0.002963 0.002139 0.002031 df Au 13.904210 25.490992 10.138750 -0.000347 0.002535 -0.000414 df Au 14.559200 15.462947 13.073653 0.000723 -0.001346 -0.000147 df Au 10.511816 17.762746 15.868964 -0.003052 -0.001934 0.000436 df Au 15.647367 10.978471 10.301748 -0.003473 -0.002615 -0.000211 df Au 23.361434 22.318320 13.433235 -0.001727 -0.000329 -0.000220 df Au 26.902055 19.883205 16.263566 -0.000360 -0.000092 -0.000215 df Au 22.255881 26.524406 10.705055 0.001433 -0.002762 -0.001538 df Au 27.220261 19.710770 10.854756 0.000618 -0.000635 -0.000756 df Au 13.527389 20.986859 12.968929 -0.000683 -0.000321 -0.000303 df S 7.598637 15.520944 18.551985 -0.000256 -0.000517 -0.000108 df S 30.751714 18.258876 8.369363 0.000159 -0.000165 -0.000767 df Au 23.755629 16.577967 13.488253 -0.000436 0.001531 0.001522 df Au 20.653934 20.794940 17.834593 -0.000834 0.000355 -0.000586 df S 22.373181 22.695229 21.625585 0.001319 -0.000909 -0.000164 df Au 21.962729 19.735768 8.978159 0.000912 0.000401 0.000747 df S 23.543820 21.772133 5.143547 0.000837 -0.000135 0.000195 df Au 23.819160 11.964280 16.208507 0.001427 -0.000221 -0.000795 df S 21.879118 30.577183 8.647071 -0.000931 0.000259 0.000568 df S 20.995481 30.413260 18.304595 -0.001773 -0.000251 -0.001176 df Au 19.663285 12.932966 13.222118 -0.001991 -0.000822 0.002947 df S 27.454145 10.267544 18.368117 -0.000840 0.000139 0.001932 df Au 24.129990 11.883996 10.856510 -0.001101 0.000409 -0.000384 df S 27.808861 9.906652 9.037903 0.000410 -0.000028 -0.000344 df S 30.698832 18.546556 18.369788 -0.000743 0.000316 0.001811 df Au 15.664206 10.899864 15.681985 0.003011 0.002363 0.000218 df S 12.556608 8.228680 17.647057 0.000203 0.000247 -0.000188 df S 12.809042 8.824826 7.465162 0.000375 0.000219 0.000242 df S 13.202474 29.165790 7.513290 0.000175 0.000113 0.000151 df Au 18.894377 15.711264 17.786479 -0.003212 0.000493 0.000018 df S 18.916141 12.907163 21.415382 0.001527 0.000328 0.000196 df Au 18.375002 15.741395 8.803942 -0.000135 0.000563 -0.000080 df S 19.633166 13.605338 4.915572 -0.000616 0.000137 -0.000195 df Au 13.331667 25.501395 15.438924 0.000424 -0.001463 0.000518 df Au 10.475543 17.752405 10.494629 0.004000 0.002678 0.000972 df S 7.066359 15.512005 8.453849 0.000006 -0.000016 -0.000422 df S 12.256853 29.656862 16.950464 0.000145 -0.000352 -0.000224 df Au 10.127747 11.909022 18.074250 -0.000069 0.000145 0.000053 df Au 9.951972 12.195401 7.923835 -0.000537 -0.000376 -0.000389 df Au 16.623049 29.966397 17.718366 -0.000093 0.000516 0.000424 df Au 17.538750 29.845638 8.150984 -0.000402 0.000123 -0.000063 df Au 29.066153 14.419654 18.361902 0.001430 -0.000620 -0.002852 df Au 29.206540 14.110491 8.665952 -0.000316 0.000165 0.000681 df Au 20.350160 9.811337 7.115470 0.000870 0.000127 0.000235 df S 21.012870 5.672734 8.605112 -0.000100 -0.000056 0.000071 df Au 20.561123 5.801237 12.993538 -0.000096 -0.000043 -0.000264 df Au 19.939562 9.215942 19.151843 0.000190 0.000014 0.000242 df S 20.345695 5.157901 17.363348 -0.000172 -0.000423 -0.000283 df Au 26.285564 24.361034 7.504130 -0.000239 -0.000217 -0.000087 df S 29.769819 26.458967 9.326191 -0.000367 0.000311 -0.000186 df Au 29.349029 26.179812 13.728014 0.000494 -0.000455 0.000464 df Au 25.890666 24.485124 19.621219 -0.001086 0.002141 -0.000181 df S 29.614485 26.381422 18.148310 0.000127 -0.001253 0.000384 df Au 10.608351 22.184166 6.883269 0.000139 0.000549 0.000214 df S 6.614533 23.454016 8.387189 -0.000479 -0.000396 -0.000338 df Au 6.897821 23.570946 12.802776 0.000365 -0.000040 0.000290 df Au 10.124010 22.630667 19.102593 -0.000004 -0.000415 -0.000004 df S 6.378665 24.056985 17.163257 0.000065 0.000158 -0.000014 df Au 18.829923 18.749383 13.260350 0.003179 -0.000014 -0.006931 df C 6.497772 16.754213 5.264365 0.000297 0.000063 0.000169 df C 14.027917 9.266650 4.242514 -0.000184 -0.000053 0.000025 df C 8.247805 16.511299 21.818876 0.000305 -0.000222 0.000041 df C 13.498283 7.465431 20.903170 -0.000186 0.000139 0.000046 df C 3.967640 21.706917 18.005938 0.000315 -0.000496 -0.000119 df C 6.363229 26.802369 7.505291 0.000201 0.000098 0.000330 df C 13.901271 17.758929 3.774983 -0.000161 0.000026 -0.000080 df C 15.442526 24.121416 22.325388 0.000105 -0.000135 0.000379 df C 10.737262 29.513970 20.067320 0.000042 -0.000224 0.000132 df C 21.478291 29.848793 21.696330 -0.000332 -0.000043 -0.000062 df C 23.078606 30.452544 5.386708 0.000931 0.000261 -0.000059 df C 13.053474 28.094661 4.209817 0.000321 -0.000007 0.000007 df C 20.923296 23.718712 3.977057 -0.000588 0.000280 -0.000516 df C 29.288783 29.849433 8.776611 -0.000357 0.000097 0.000159 df C 29.130632 29.763231 18.797619 0.000229 0.000188 -0.000043 df C 23.607209 20.081636 23.524390 -0.000075 -0.000137 0.000313 df C 30.711170 19.576435 21.680084 0.000045 -0.000072 -0.000319 df C 26.803679 9.506550 21.697652 -0.000273 0.000194 -0.000190 df C 27.178314 8.852662 5.791461 0.000072 0.000174 0.000019 df C 30.163572 19.131348 5.061432 0.000161 0.000097 0.000100 df C 22.777310 14.828914 4.112283 0.000107 -0.000366 -0.000077 df C 18.263979 3.872558 7.485807 -0.000096 -0.000401 -0.000194 df C 23.543253 4.078050 18.176937 0.000173 -0.000159 -0.000091 df C 21.715132 13.641493 23.306765 -0.000159 -0.000234 0.000228 df H 5.523008 15.288009 4.168272 -0.000050 -0.000008 -0.000014 df H 8.258326 17.295640 4.323828 -0.000067 -0.000092 0.000004 df H 5.279187 18.419467 5.467422 -0.000117 -0.000073 -0.000023 df H 12.553005 8.648883 2.922467 0.000062 -0.000025 0.000067 df H 15.717508 8.083389 4.026858 0.000015 0.000081 -0.000012 df H 14.533629 11.240571 3.881370 0.000047 -0.000019 0.000028 df H 10.278264 16.524634 22.217170 -0.000011 0.000078 -0.000049 df H 7.276079 15.190040 23.088384 -0.000108 0.000154 0.000046 df H 7.484693 18.424617 22.064440 -0.000006 0.000040 0.000040 df H 14.975506 6.013521 20.797226 0.000123 0.000034 0.000073 df H 11.829982 6.708391 21.874889 0.000021 -0.000007 0.000068 df H 14.219019 9.124264 21.906483 0.000075 -0.000007 -0.000015 df H 3.687858 21.799586 20.058608 -0.000205 0.000114 -0.000100 df H 4.537071 19.797003 17.443328 -0.000017 0.000061 -0.000096 df H 2.211651 22.244362 17.042546 -0.000037 0.000040 0.000083 df H 4.602267 27.532370 8.322606 -0.000007 0.000039 -0.000047 df H 6.267750 26.907047 5.436202 0.000043 0.000088 -0.000014 df H 7.978124 27.892489 8.206965 -0.000026 -0.000023 -0.000074 df H 13.245776 16.579623 5.347711 0.000080 0.000047 -0.000036 df H 15.727154 17.046186 3.099033 -0.000045 -0.000036 0.000051 df H 12.519082 17.749240 2.229207 0.000054 0.000041 -0.000002 df H 15.827909 25.261818 20.636383 -0.000080 0.000002 0.000031 df H 17.239874 23.472763 23.129264 -0.000085 0.000034 -0.000107 df H 14.397357 25.237640 23.727870 -0.000142 -0.000009 -0.000117 df H 11.624740 28.104810 21.292895 -0.000030 0.000049 -0.000080 df H 8.750340 29.010129 19.755427 -0.000012 0.000112 -0.000021 df H 10.866426 31.397092 20.927763 -0.000074 0.000003 -0.000050 df H 20.657310 31.448664 22.730347 0.000146 0.000171 -0.000047 df H 23.524412 29.769494 22.028757 0.000035 0.000087 0.000060 df H 20.616435 28.070209 22.309725 0.000037 -0.000075 -0.000029 df H 22.486329 32.196511 4.432351 -0.000297 -0.000178 -0.000136 df H 22.347047 28.812034 4.366845 -0.000197 0.000045 -0.000107 df H 25.144570 30.353749 5.467731 -0.000070 -0.000092 0.000134 df H 11.221885 27.164888 3.922672 -0.000087 -0.000100 -0.000012 df H 14.566377 26.753376 3.771719 -0.000169 -0.000039 0.000011 df H 13.198631 29.768080 2.991780 -0.000097 -0.000000 -0.000081 df H 21.679174 24.977775 2.513379 0.000070 -0.000017 0.000131 df H 20.043771 24.807469 5.504381 -0.000019 -0.000144 0.000040 df H 19.515626 22.441420 3.150403 -0.000058 -0.000055 0.000121 df H 29.360943 30.175561 6.730232 0.000202 0.000017 0.000022 df H 30.858176 30.855161 9.686386 0.000218 -0.000058 -0.000149 df H 27.483056 30.491333 9.559884 0.000065 -0.000125 0.000042 df H 27.345868 30.428873 17.986850 0.000080 -0.000099 0.000105 df H 30.722356 30.798902 17.965505 -0.000049 -0.000076 -0.000077 df H 29.126623 30.020249 20.855728 0.000054 -0.000069 0.000062 df H 21.977116 19.204464 24.454466 -0.000055 0.000000 0.000012 df H 24.897975 20.851442 24.952183 -0.000010 0.000062 -0.000045 df H 24.572222 18.689428 22.335833 -0.000003 0.000057 -0.000048 df H 31.081826 21.616573 21.682720 -0.000028 0.000030 0.000038 df H 32.250042 18.578342 22.648321 0.000079 0.000142 0.000005 df H 28.912618 19.195958 22.622890 -0.000057 0.000116 0.000010 df H 24.994765 8.497663 21.804289 0.000110 -0.000134 -0.000031 df H 26.731784 11.204670 22.873393 0.000224 0.000015 0.000059 df H 28.345048 8.281201 22.350142 0.000014 -0.000032 0.000030 df H 26.135824 7.065221 5.917010 -0.000084 -0.000017 -0.000026 df H 29.003397 8.548212 4.855997 -0.000058 -0.000138 0.000083 df H 26.056407 10.234538 4.738708 0.000027 0.000012 0.000011 df H 30.465926 21.175961 4.896159 -0.000094 0.000026 0.000012 df H 28.234942 18.667053 4.472537 -0.000037 -0.000016 -0.000055 df H 31.536092 18.110349 3.887929 -0.000059 -0.000094 -0.000026 df H 24.011573 14.900537 5.776371 -0.000053 0.000221 0.000084 df H 22.537811 16.743441 3.355309 0.000060 0.000093 0.000137 df H 23.588331 13.590484 2.659722 -0.000028 0.000105 0.000001 df H 16.488332 4.724880 8.125132 0.000032 0.000044 -0.000028 df H 18.438547 1.945085 8.227540 0.000049 0.000133 -0.000019 df H 18.340942 3.833166 5.414294 0.000042 0.000141 -0.000002 df H 24.981504 5.426232 17.542734 -0.000056 -0.000021 0.000147 df H 23.833725 2.243629 17.256058 -0.000101 -0.000038 0.000080 df H 23.627234 3.842139 20.235824 -0.000065 -0.000005 0.000063 df H 23.324737 14.148066 22.108010 0.000045 0.000077 0.000004 df H 22.170441 11.992292 24.475618 0.000071 -0.000033 -0.000117 df H 21.209309 15.233572 24.530608 0.000055 0.000124 -0.000102 df binding energy -20.8176931Ha -566.47849eV -13063.560kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1207145Ha Electrostatic = 5.0595905Ha Exchange-correlation = 7.3366678Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991592Ha ===================== Total DFT-D energy = -18979.0001031Ha Total Energy Binding E Time Iter Ef -18979.000103Ha -20.8176931Ha 49.1m 15 Df binding energy extrapolated to T=0K -20.8176931 Ha -566.47849 eV Evaluating last optimization step: Predicted energy change = -0.920E-04 Ha Actual energy change = -0.139E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.207292 10.409312 9.395097 2 S 7.181269 11.273060 11.414586 3 Au 8.861586 11.015301 4.606043 4 S 7.595875 11.140517 2.523954 5 Au 9.574192 12.791876 7.055367 6 Au 11.682713 14.084988 8.504757 7 Au 7.357791 13.489252 5.365195 8 Au 7.704397 8.182639 6.918279 9 Au 5.562613 9.399640 8.397494 10 Au 8.280230 5.809557 5.451450 11 Au 12.362338 11.810346 7.108562 12 Au 14.235955 10.521739 8.606308 13 Au 11.777305 14.036111 5.664871 14 Au 14.404342 10.430490 5.744089 15 Au 7.158386 11.105767 6.862862 16 S 4.021025 8.213330 9.817288 17 S 16.273106 9.662181 4.428876 18 Au 12.570938 8.772682 7.137676 19 Au 10.929591 11.004208 9.437660 20 S 11.839377 12.009798 11.443767 21 Au 11.622175 10.443719 4.751037 22 S 12.458853 11.521317 2.721848 23 Au 12.604557 6.331224 8.577173 24 S 11.577931 16.180748 4.575833 25 S 11.110330 16.094004 9.686374 26 Au 10.405362 6.843831 6.996844 27 S 14.528108 5.433350 9.719989 28 Au 12.769041 6.288740 5.745018 29 S 14.715816 5.242374 4.782652 30 S 16.245122 9.814415 9.720873 31 Au 8.289141 5.767960 8.298549 32 S 6.644671 4.354430 9.338421 33 S 6.778253 4.669897 3.950394 34 S 6.986449 15.433872 3.975862 35 Au 9.998474 8.314043 9.412199 36 S 10.009991 6.830176 11.332532 37 Au 9.723632 8.329988 4.658846 38 S 10.389424 7.199635 2.601209 39 Au 7.054814 13.494757 8.169927 40 Au 5.543418 9.394168 5.553518 41 S 3.739356 8.208600 4.473584 42 S 6.486047 15.693736 8.969799 43 Au 5.359373 6.301983 9.564481 44 Au 5.266357 6.453528 4.193113 45 Au 8.796539 15.857534 9.376155 46 Au 9.281107 15.793631 4.313315 47 Au 15.381146 7.630552 9.716700 48 Au 15.455435 7.466950 4.585825 49 Au 10.768841 5.191936 3.765345 50 S 11.119532 3.001882 4.553629 51 Au 10.880478 3.069882 6.875884 52 Au 10.551562 4.876866 10.134719 53 S 10.766478 2.729444 9.188288 54 Au 13.909721 12.891304 3.971014 55 S 15.753510 14.001482 4.935208 56 Au 15.530837 13.853760 7.264552 57 Au 13.700751 12.956970 10.383102 58 S 15.671310 13.960447 9.603672 59 Au 5.613697 11.739355 3.642469 60 S 3.500260 12.411331 4.438309 61 Au 3.650170 12.473207 6.774937 62 Au 5.357395 11.975634 10.108657 63 S 3.375444 12.730408 9.082404 64 Au 9.964366 9.921746 7.017075 65 C 3.438473 8.865948 2.785782 66 C 7.423254 4.903700 2.245042 67 C 4.364550 8.737403 11.546052 68 C 7.142984 3.950536 11.061481 69 C 2.099585 11.486806 9.528332 70 C 3.367276 14.183203 3.971629 71 C 7.356236 9.397621 1.997635 72 C 8.171833 12.764504 11.814087 73 C 5.681914 15.618120 10.619169 74 C 11.365822 15.795301 11.481204 75 C 12.212672 16.114793 2.850523 76 C 6.907601 14.867054 2.227739 77 C 11.072132 12.551402 2.104568 78 C 15.498956 15.795640 4.644382 79 C 15.415267 15.750024 9.947272 80 C 12.492397 10.626744 12.448571 81 C 16.251651 10.359403 11.472606 82 C 14.183896 5.030650 11.481903 83 C 14.382144 4.684627 3.064709 84 C 15.961875 10.123874 2.678395 85 C 12.053233 7.847123 2.176127 86 C 9.664881 2.049269 3.961318 87 C 12.458553 2.158011 9.618821 88 C 11.491153 7.218767 12.333409 89 H 2.922650 8.090066 2.205755 90 H 4.370118 9.152459 2.288071 91 H 2.793625 9.747162 2.893235 92 H 6.642764 4.576792 1.546503 93 H 8.317347 4.277545 2.130921 94 H 7.690865 5.948254 2.053933 95 H 5.439023 8.744460 11.756820 96 H 3.850335 8.038223 12.217847 97 H 3.960729 9.749888 11.675999 98 H 7.924697 3.182218 11.005418 99 H 6.260157 3.549927 11.575693 100 H 7.524381 4.828353 11.592412 101 H 1.951531 11.535844 10.614558 102 H 2.400914 10.476123 9.230611 103 H 1.170355 11.771209 9.018527 104 H 2.435415 14.569503 4.404134 105 H 3.316751 14.238596 2.876714 106 H 4.221842 14.760069 4.342939 107 H 7.009363 8.773559 2.829887 108 H 8.322452 9.020453 1.639938 109 H 6.624813 9.392494 1.179646 110 H 8.375769 13.367978 10.920304 111 H 9.122948 12.421251 12.239479 112 H 7.618753 13.355184 12.556248 113 H 6.151548 14.872425 11.267715 114 H 4.630481 15.351499 10.454122 115 H 5.750265 16.614626 11.074495 116 H 10.931378 16.641916 12.028382 117 H 12.448583 15.753338 11.657116 118 H 10.909748 14.854115 11.805798 119 H 11.899253 17.037660 2.345499 120 H 11.825548 15.246672 2.310835 121 H 13.305933 16.062512 2.893399 122 H 5.938366 14.375040 2.075788 123 H 7.708195 14.157277 1.995908 124 H 6.984415 15.752589 1.583182 125 H 11.472125 13.217669 1.330023 126 H 10.606707 13.127547 2.912793 127 H 10.327225 11.875488 1.667121 128 H 15.537142 15.968219 3.561485 129 H 16.329443 16.327848 5.125815 130 H 14.543407 16.135318 5.058873 131 H 14.470810 16.102266 9.518231 132 H 16.257571 16.298077 9.506936 133 H 15.413145 15.886032 11.036376 134 H 11.629789 10.162565 12.940746 135 H 13.175441 11.034108 13.204127 136 H 13.003060 9.890019 11.819614 137 H 16.447794 11.438998 11.474001 138 H 17.065987 9.831235 11.984975 139 H 15.299899 10.158064 11.971518 140 H 13.226660 4.496770 11.538333 141 H 14.145851 5.929256 12.104078 142 H 14.999553 4.382223 11.827186 143 H 13.830482 3.738754 3.131147 144 H 15.347937 4.523519 2.569683 145 H 13.788457 5.415884 2.507616 146 H 16.121873 11.205836 2.590936 147 H 14.941288 9.878179 2.366765 148 H 16.688181 9.583584 2.057403 149 H 12.706377 7.885025 3.056724 150 H 11.926496 8.860247 1.775553 151 H 12.482407 7.191774 1.407464 152 H 8.725250 2.500299 4.299635 153 H 9.757259 1.029294 4.353827 154 H 9.705608 2.028424 2.865121 155 H 13.219642 2.871438 9.283215 156 H 12.612264 1.187277 9.131513 157 H 12.502994 2.033172 10.708337 158 H 12.342919 7.486834 11.699055 159 H 11.732092 6.346048 12.951939 160 H 11.223483 8.061259 12.981039 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.100E-03 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.154209 Norm of Displacement of Cartesian Coordinates: 0.205967 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 108 -18979.0001031 -0.0001389 0.000642 0.035454 Step 108 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.138922E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.642165E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.354537E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600766Ha -20.4183557Ha 1.48E-02 49.2m 1 Ef -18978.593835Ha -20.4114248Ha 1.16E-02 49.2m 2 Ef -18978.601779Ha -20.4193687Ha 2.51E-03 49.2m 3 Ef -18978.601108Ha -20.4186981Ha 1.22E-03 49.2m 4 Ef -18978.601002Ha -20.4185917Ha 8.31E-04 49.2m 5 Ef -18978.600966Ha -20.4185555Ha 5.71E-04 49.3m 6 Ef -18978.600964Ha -20.4185544Ha 9.00E-05 49.3m 7 Ef -18978.600983Ha -20.4185725Ha 4.16E-05 49.3m 8 Ef -18978.600989Ha -20.4185787Ha 2.05E-05 49.3m 9 Ef -18978.600990Ha -20.4185804Ha 1.14E-05 49.3m 10 Ef -18978.600991Ha -20.4185812Ha 6.20E-06 49.4m 11 Ef -18978.600992Ha -20.4185815Ha 2.55E-06 49.4m 12 Ef -18978.600992Ha -20.4185816Ha 1.30E-06 49.4m 13 Ef -18978.600992Ha -20.4185817Ha 7.87E-07 49.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17249Ha -4.694eV Energy of Lowest Unoccupied Molecular Orbital: -0.12055Ha -3.280eV 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 15.513883 19.677869 17.757416 0.000419 0.000020 -0.000060 df S 13.575800 21.327345 21.570671 -0.000000 0.000545 0.000537 df Au 16.750595 20.817587 8.710164 -0.000206 -0.000677 -0.000004 df S 14.362624 21.059603 4.775352 0.000300 0.000143 -0.000108 df Au 18.093213 24.170559 13.338942 -0.001363 -0.000216 0.002706 df Au 22.070476 26.617179 16.081313 0.002935 0.002002 0.002048 df Au 13.910472 25.495630 10.146373 -0.000269 0.002571 0.000216 df Au 14.557709 15.472126 13.077403 0.000333 -0.001013 -0.000033 df Au 10.510280 17.764023 15.871702 -0.002935 -0.001901 0.000273 df Au 15.645533 10.984835 10.301155 -0.003421 -0.002658 -0.000209 df Au 23.354902 22.323527 13.442343 -0.002044 -0.000299 0.000093 df Au 26.895260 19.887639 16.270866 -0.000233 0.000058 -0.000352 df Au 22.248824 26.527656 10.710357 0.001310 -0.002686 -0.001580 df Au 27.218037 19.710451 10.874281 0.000408 -0.000803 -0.000197 df Au 13.529580 20.974377 12.966329 -0.000925 -0.001427 -0.000679 df S 7.607272 15.521388 18.567169 -0.000246 -0.000676 0.000028 df S 30.747685 18.249358 8.388521 0.000207 -0.000286 -0.000893 df Au 23.754373 16.571232 13.486577 -0.000770 0.001509 0.001413 df Au 20.664538 20.791853 17.842025 -0.000626 0.000417 -0.000929 df S 22.383591 22.689276 21.634595 0.001367 -0.000680 -0.000161 df Au 21.966091 19.737808 8.985102 0.000615 0.000248 0.000915 df S 23.543510 21.775446 5.145018 0.001023 0.000020 0.000051 df Au 23.815138 11.962616 16.206136 0.001328 -0.000139 -0.000903 df S 21.880597 30.576247 8.647722 -0.000983 0.000104 0.000626 df S 20.987921 30.411067 18.317065 -0.001797 -0.000215 -0.001190 df Au 19.663418 12.936104 13.218630 -0.001969 -0.000735 0.002745 df S 27.452460 10.270428 18.366023 -0.000778 0.000265 0.001957 df Au 24.130786 11.876003 10.852649 -0.001014 0.000295 -0.000519 df S 27.807637 9.894673 9.031577 0.000462 -0.000062 -0.000300 df S 30.694320 18.548775 18.371610 -0.000811 0.000337 0.001756 df Au 15.664888 10.903259 15.677398 0.002990 0.002390 0.000061 df S 12.558780 8.227321 17.638018 0.000276 0.000274 -0.000131 df S 12.808111 8.824077 7.469145 0.000363 0.000155 0.000334 df S 13.206834 29.165199 7.508261 0.000310 0.000115 -0.000063 df Au 18.897709 15.710333 17.794518 -0.002972 0.000444 0.000140 df S 18.910304 12.900665 21.418793 0.001378 0.000258 0.000293 df Au 18.381087 15.747449 8.810068 0.000057 0.000616 -0.000022 df S 19.625884 13.613904 4.916678 -0.000703 0.000341 -0.000268 df Au 13.323157 25.500941 15.430037 0.000360 -0.001091 0.000426 df Au 10.473294 17.754276 10.492508 0.004371 0.003023 0.001086 df S 7.064294 15.510745 8.453463 -0.000048 -0.000105 -0.000468 df S 12.252817 29.660326 16.933715 0.000206 -0.000432 -0.000186 df Au 10.133390 11.909071 18.077129 -0.000139 0.000161 -0.000079 df Au 9.948991 12.192917 7.928348 -0.000588 -0.000368 -0.000363 df Au 16.616884 29.969720 17.712204 -0.000141 0.000511 0.000360 df Au 17.542460 29.848478 8.139232 -0.000280 0.000221 -0.000193 df Au 29.061687 14.422766 18.361099 0.001402 -0.000571 -0.002837 df Au 29.201006 14.101710 8.670528 -0.000315 0.000247 0.000678 df Au 20.343188 9.815813 7.113987 0.000759 0.000077 0.000217 df S 21.012117 5.677419 8.606238 0.000052 -0.000207 0.000204 df Au 20.563501 5.804859 12.994412 -0.000257 -0.000007 -0.000312 df Au 19.939713 9.212551 19.151827 0.000243 0.000003 0.000188 df S 20.353632 5.155361 17.363188 0.000002 -0.000491 -0.000328 df Au 26.282292 24.363650 7.507777 -0.000250 -0.000068 -0.000052 df S 29.771074 26.455892 9.324525 -0.000397 0.000151 -0.000232 df Au 29.346594 26.182192 13.726303 0.000374 -0.000418 0.000507 df Au 25.894379 24.477800 19.619885 -0.001178 0.001801 -0.000286 df S 29.613485 26.384954 18.146031 0.000251 -0.001235 0.000444 df Au 10.611591 22.186592 6.886800 0.000082 0.000550 0.000262 df S 6.613006 23.454200 8.384459 -0.000619 -0.000469 -0.000510 df Au 6.891032 23.575151 12.802602 0.000349 0.000067 0.000364 df Au 10.123634 22.645066 19.105307 0.000055 -0.000198 0.000091 df S 6.373375 24.058842 17.164456 -0.000008 0.000006 0.000063 df Au 18.842215 18.751852 13.273242 0.003789 0.000220 -0.006513 df C 6.501062 16.748082 5.260987 0.000219 0.000022 0.000103 df C 14.026220 9.267578 4.245933 -0.000097 -0.000052 0.000051 df C 8.266322 16.511990 21.832152 0.000117 -0.000054 0.000118 df C 13.499595 7.445711 20.890180 -0.000126 0.000073 0.000119 df C 3.966084 21.707771 18.012640 0.000092 -0.000195 -0.000159 df C 6.360863 26.802374 7.499781 0.000147 0.000176 0.000245 df C 13.913384 17.767692 3.772343 -0.000082 -0.000015 -0.000116 df C 15.450284 24.149075 22.304252 -0.000079 -0.000094 0.000139 df C 10.726357 29.528220 20.047547 -0.000062 -0.000092 0.000058 df C 21.461048 29.831837 21.707935 -0.000259 -0.000076 -0.000001 df C 23.086413 30.451373 5.390258 0.000677 0.000309 0.000025 df C 13.046016 28.101588 4.203509 0.000084 0.000032 -0.000020 df C 20.914733 23.714495 3.985013 -0.000800 0.000096 -0.000377 df C 29.292390 29.845928 8.767941 -0.000108 0.000056 0.000043 df C 29.118683 29.765873 18.790718 0.000028 0.000096 -0.000021 df C 23.621469 20.067612 23.519483 -0.000113 -0.000155 0.000171 df C 30.714465 19.568727 21.685069 0.000006 -0.000105 -0.000291 df C 26.800944 9.507054 21.694697 -0.000124 0.000092 -0.000213 df C 27.174413 8.850743 5.781845 0.000241 -0.000005 -0.000054 df C 30.168911 19.132059 5.082163 0.000075 0.000037 0.000120 df C 22.771010 14.831325 4.106751 0.000064 -0.000172 -0.000056 df C 18.260216 3.877014 7.495647 -0.000090 -0.000180 -0.000133 df C 23.552097 4.079726 18.176655 0.000108 -0.000226 0.000005 df C 21.709471 13.633974 23.310921 -0.000082 -0.000122 0.000083 df H 5.525984 15.280669 4.167028 -0.000028 -0.000021 0.000035 df H 8.263831 17.285376 4.322192 -0.000060 -0.000063 0.000030 df H 5.285193 18.415880 5.458841 -0.000068 -0.000074 -0.000025 df H 12.553379 8.645865 2.925297 0.000058 -0.000014 0.000028 df H 15.719275 8.089150 4.031342 0.000015 0.000090 -0.000015 df H 14.526713 11.242684 3.883681 0.000027 0.000003 -0.000012 df H 10.298792 16.536509 22.219640 0.000001 0.000053 -0.000047 df H 7.311209 15.180909 23.104131 -0.000043 0.000075 0.000032 df H 7.491786 18.419676 22.084617 0.000016 -0.000003 0.000022 df H 14.969983 5.987844 20.775302 0.000092 0.000025 0.000037 df H 11.828201 6.691473 21.858625 0.000013 0.000027 0.000037 df H 14.227592 9.096667 21.901169 0.000065 -0.000022 0.000001 df H 3.694687 21.796953 20.066677 -0.000082 -0.000014 -0.000048 df H 4.534980 19.798336 17.447548 -0.000021 0.000042 -0.000048 df H 2.207172 22.244488 17.054640 0.000044 -0.000007 0.000040 df H 4.600297 27.532365 8.317834 0.000019 0.000028 -0.000009 df H 6.264960 26.905722 5.430622 0.000048 0.000086 -0.000037 df H 7.975694 27.892970 8.201013 -0.000024 -0.000018 -0.000053 df H 13.255818 16.585486 5.341961 0.000044 0.000063 -0.000041 df H 15.740752 17.057303 3.097970 -0.000029 -0.000039 0.000039 df H 12.533475 17.759598 2.224504 0.000048 -0.000006 -0.000014 df H 15.831256 25.281377 20.608634 -0.000056 0.000019 0.000027 df H 17.249780 23.503196 23.106215 -0.000042 0.000024 -0.000058 df H 14.411575 25.273094 23.705293 -0.000102 -0.000020 -0.000081 df H 11.612195 28.124013 21.280287 -0.000012 0.000024 -0.000050 df H 8.740728 29.020894 19.733687 0.000038 0.000046 -0.000009 df H 10.852913 31.414529 20.901088 -0.000044 -0.000018 -0.000057 df H 20.638770 31.427458 22.747431 0.000106 0.000125 -0.000039 df H 23.506289 29.748103 22.043955 0.000019 0.000059 0.000026 df H 20.595526 28.051949 22.311982 0.000037 -0.000043 -0.000032 df H 22.498955 32.197133 4.436414 -0.000144 -0.000124 -0.000059 df H 22.358044 28.810764 4.367651 -0.000127 -0.000076 -0.000120 df H 25.152249 30.352470 5.474411 -0.000075 -0.000051 0.000067 df H 11.212432 27.175378 3.918785 -0.000066 -0.000053 -0.000020 df H 14.557020 26.760466 3.757455 -0.000078 -0.000025 0.000003 df H 13.190091 29.778915 2.990877 -0.000077 0.000030 -0.000034 df H 21.657819 24.965563 2.507562 0.000021 0.000012 0.000050 df H 20.046188 24.812318 5.511866 0.000066 -0.000161 -0.000033 df H 19.501700 22.432555 3.176042 0.000001 0.000035 0.000175 df H 29.358046 30.167730 6.720657 0.000066 0.000010 -0.000003 df H 30.862214 30.854905 9.673134 0.000117 0.000019 -0.000111 df H 27.488270 30.489808 9.553811 0.000035 -0.000092 0.000061 df H 27.337918 30.429371 17.969628 0.000140 -0.000050 0.000065 df H 30.714007 30.803611 17.967241 0.000027 -0.000032 -0.000134 df H 29.102959 30.024635 20.848480 0.000084 -0.000060 0.000036 df H 21.993298 19.189277 24.451693 -0.000062 -0.000014 -0.000024 df H 24.918757 20.829623 24.945791 0.000056 0.000051 -0.000040 df H 24.580536 18.677443 22.323713 0.000013 0.000043 0.000002 df H 31.089676 21.608084 21.693143 -0.000007 0.000031 0.000041 df H 32.252778 18.563789 22.647020 0.000067 0.000121 0.000007 df H 28.917140 19.188720 22.630144 -0.000030 0.000093 0.000017 df H 24.994152 8.494105 21.800057 0.000048 -0.000084 0.000008 df H 26.721048 11.205668 22.868913 0.000132 -0.000001 -0.000002 df H 28.345048 8.286899 22.350279 -0.000006 -0.000027 0.000048 df H 26.148309 7.053364 5.903018 -0.000091 0.000020 -0.000026 df H 28.997632 8.567782 4.836154 -0.000084 -0.000019 0.000059 df H 26.033974 10.227482 4.742444 -0.000061 -0.000003 0.000045 df H 30.484385 21.174976 4.921486 -0.000040 0.000008 0.000015 df H 28.238598 18.680534 4.489435 -0.000029 0.000030 -0.000025 df H 31.537971 18.106446 3.908656 -0.000015 -0.000051 0.000001 df H 24.009998 14.897529 5.767573 -0.000007 0.000123 0.000072 df H 22.534378 16.746538 3.350877 0.000049 0.000056 0.000090 df H 23.575320 13.590994 2.651920 -0.000003 0.000056 0.000017 df H 16.486228 4.728178 8.140974 0.000033 0.000009 0.000008 df H 18.437705 1.949082 8.236211 0.000059 0.000055 -0.000025 df H 18.329908 3.836871 5.423914 0.000026 0.000098 0.000004 df H 24.988722 5.429718 17.541938 -0.000030 0.000014 0.000082 df H 23.844986 2.246006 17.255510 -0.000088 0.000018 0.000095 df H 23.635634 3.843614 20.235468 -0.000104 -0.000012 0.000056 df H 23.320458 14.136624 22.112438 0.000064 0.000059 -0.000017 df H 22.161202 11.985685 24.482777 0.000050 -0.000031 -0.000043 df H 21.205147 15.227459 24.533532 0.000062 0.000075 -0.000048 df binding energy -20.8178415Ha -566.48253eV -13063.654kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1417113Ha Electrostatic = 5.0802048Ha Exchange-correlation = 7.3370025Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992597Ha ===================== Total DFT-D energy = -18979.0002515Ha Total Energy Binding E Time Iter Ef -18979.000252Ha -20.8178415Ha 49.5m 15 Df binding energy extrapolated to T=0K -20.8178415 Ha -566.48253 eV Evaluating last optimization step: Predicted energy change = -0.100E-03 Ha Actual energy change = -0.148E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.209594 10.413080 9.396820 2 S 7.184004 11.285945 11.414707 3 Au 8.864033 11.016193 4.609220 4 S 7.600373 11.144262 2.527007 5 Au 9.574516 12.790509 7.058664 6 Au 11.679193 14.085205 8.509864 7 Au 7.361105 13.491706 5.369229 8 Au 7.703608 8.187496 6.920264 9 Au 5.561801 9.400316 8.398943 10 Au 8.279260 5.812925 5.451136 11 Au 12.358882 11.813102 7.113382 12 Au 14.232359 10.524085 8.610171 13 Au 11.773571 14.037831 5.667677 14 Au 14.403165 10.430322 5.754422 15 Au 7.159545 11.099162 6.861486 16 S 4.025595 8.213565 9.825323 17 S 16.270974 9.657144 4.439014 18 Au 12.570273 8.769119 7.136789 19 Au 10.935203 11.002575 9.441593 20 S 11.844886 12.006648 11.448535 21 Au 11.623955 10.444798 4.754711 22 S 12.458689 11.523070 2.722626 23 Au 12.602428 6.330344 8.575918 24 S 11.578713 16.180253 4.576178 25 S 11.106329 16.092844 9.692973 26 Au 10.405433 6.845492 6.994998 27 S 14.527216 5.434877 9.718881 28 Au 12.769462 6.284510 5.742975 29 S 14.715168 5.236035 4.779305 30 S 16.242735 9.815589 9.721837 31 Au 8.289502 5.769756 8.296122 32 S 6.645820 4.353711 9.333637 33 S 6.777760 4.669500 3.952501 34 S 6.988756 15.433559 3.973201 35 Au 10.000237 8.313550 9.416454 36 S 10.006902 6.826738 11.334337 37 Au 9.726852 8.333191 4.662087 38 S 10.385570 7.204168 2.601794 39 Au 7.050311 13.494517 8.165224 40 Au 5.542228 9.395159 5.552396 41 S 3.738263 8.207933 4.473380 42 S 6.483912 15.695568 8.960936 43 Au 5.362359 6.302009 9.566005 44 Au 5.264779 6.452214 4.195501 45 Au 8.793276 15.859293 9.372895 46 Au 9.283070 15.795134 4.307096 47 Au 15.378782 7.632199 9.716275 48 Au 15.452507 7.462304 4.588246 49 Au 10.765152 5.194305 3.764560 50 S 11.119134 3.004361 4.554225 51 Au 10.881736 3.071799 6.876347 52 Au 10.551642 4.875072 10.134711 53 S 10.770678 2.728100 9.188203 54 Au 13.907990 12.892688 3.972945 55 S 15.754174 13.999855 4.934326 56 Au 15.529549 13.855020 7.263647 57 Au 13.702715 12.953094 10.382396 58 S 15.670782 13.962316 9.602466 59 Au 5.615412 11.740639 3.644338 60 S 3.499452 12.411428 4.436865 61 Au 3.646577 12.475433 6.774845 62 Au 5.357197 11.983253 10.110093 63 S 3.372645 12.731391 9.083039 64 Au 9.970871 9.923053 7.023897 65 C 3.440214 8.862703 2.783994 66 C 7.422356 4.904191 2.246851 67 C 4.374349 8.737769 11.553077 68 C 7.143678 3.940100 11.054607 69 C 2.098761 11.487258 9.531879 70 C 3.366024 14.183206 3.968713 71 C 7.362646 9.402258 1.996238 72 C 8.175938 12.779140 11.802902 73 C 5.676144 15.625661 10.608705 74 C 11.356697 15.786328 11.487345 75 C 12.216804 16.114173 2.852402 76 C 6.903654 14.870720 2.224401 77 C 11.067600 12.549170 2.108778 78 C 15.500865 15.793785 4.639795 79 C 15.408943 15.751422 9.943619 80 C 12.499943 10.619323 12.445975 81 C 16.253395 10.355324 11.475244 82 C 14.182449 5.030916 11.480339 83 C 14.380080 4.683611 3.059621 84 C 15.964700 10.124250 2.689365 85 C 12.049900 7.848399 2.173199 86 C 9.662890 2.051627 3.966526 87 C 12.463233 2.158898 9.618672 88 C 11.488157 7.214788 12.335608 89 H 2.924225 8.086182 2.205096 90 H 4.373031 9.147027 2.287205 91 H 2.796804 9.745264 2.888694 92 H 6.642962 4.575195 1.548001 93 H 8.318282 4.280594 2.133294 94 H 7.687205 5.949372 2.055155 95 H 5.449886 8.750744 11.758127 96 H 3.868925 8.033391 12.226180 97 H 3.964482 9.747273 11.686676 98 H 7.921774 3.168631 10.993817 99 H 6.259214 3.540975 11.567086 100 H 7.528918 4.813749 11.589599 101 H 1.955144 11.534451 10.618828 102 H 2.399808 10.476828 9.232845 103 H 1.167985 11.771276 9.024927 104 H 2.434373 14.569500 4.401608 105 H 3.315274 14.237895 2.873762 106 H 4.220556 14.760324 4.339789 107 H 7.014677 8.776661 2.826844 108 H 8.329647 9.026336 1.639375 109 H 6.632429 9.397974 1.177157 110 H 8.377540 13.378329 10.905620 111 H 9.128190 12.437356 12.227282 112 H 7.626277 13.373945 12.544301 113 H 6.144909 14.882587 11.261043 114 H 4.625394 15.357196 10.442617 115 H 5.743114 16.623853 11.060379 116 H 10.921567 16.630694 12.037422 117 H 12.438993 15.742018 11.665159 118 H 10.898683 14.844452 11.806993 119 H 11.905934 17.037989 2.347649 120 H 11.831367 15.246000 2.311261 121 H 13.309997 16.061836 2.896934 122 H 5.933363 14.380591 2.073732 123 H 7.703243 14.161029 1.988360 124 H 6.979896 15.758323 1.582704 125 H 11.460824 13.211207 1.326944 126 H 10.607986 13.130113 2.916754 127 H 10.319855 11.870797 1.680689 128 H 15.535609 15.964075 3.556419 129 H 16.331581 16.327713 5.118802 130 H 14.546166 16.134511 5.055659 131 H 14.466603 16.102530 9.509118 132 H 16.253153 16.300569 9.507855 133 H 15.400623 15.888353 11.032540 134 H 11.638352 10.154528 12.939279 135 H 13.186439 11.022562 13.200744 136 H 13.007460 9.883677 11.813200 137 H 16.451948 11.434506 11.479517 138 H 17.067435 9.823534 11.984287 139 H 15.302291 10.154234 11.975356 140 H 13.226336 4.494887 11.536093 141 H 14.140170 5.929784 12.101708 142 H 14.999553 4.385238 11.827258 143 H 13.837089 3.732479 3.123743 144 H 15.344886 4.533875 2.559182 145 H 13.776586 5.412150 2.509593 146 H 16.131642 11.205315 2.604338 147 H 14.943222 9.885313 2.375707 148 H 16.689175 9.581518 2.068371 149 H 12.705544 7.883433 3.052068 150 H 11.924679 8.861886 1.773208 151 H 12.475522 7.192044 1.403336 152 H 8.724136 2.502044 4.308018 153 H 9.756813 1.031410 4.358415 154 H 9.699770 2.030385 2.870212 155 H 13.223462 2.873283 9.282794 156 H 12.618223 1.188535 9.131222 157 H 12.507439 2.033953 10.708148 158 H 12.340655 7.480779 11.701398 159 H 11.727203 6.342551 12.955727 160 H 11.221281 8.058024 12.982586 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.830E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.095472 Norm of Displacement of Cartesian Coordinates: 0.125650 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 109 -18979.0002515 -0.0001484 0.000667 0.020489 Step 109 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.148419E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.666572E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.204890E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600900Ha -20.4184897Ha 1.48E-02 49.7m 1 Ef -18978.593822Ha -20.4114118Ha 1.16E-02 49.7m 2 Ef -18978.601772Ha -20.4193622Ha 2.52E-03 49.7m 3 Ef -18978.601094Ha -20.4186841Ha 1.23E-03 49.7m 4 Ef -18978.600989Ha -20.4185786Ha 8.42E-04 49.7m 5 Ef -18978.600952Ha -20.4185416Ha 5.84E-04 49.8m 6 Ef -18978.600949Ha -20.4185389Ha 8.96E-05 49.8m 7 Ef -18978.600968Ha -20.4185577Ha 4.00E-05 49.8m 8 Ef -18978.600973Ha -20.4185627Ha 1.91E-05 49.8m 9 Ef -18978.600974Ha -20.4185641Ha 1.10E-05 49.8m 10 Ef -18978.600975Ha -20.4185649Ha 6.60E-06 49.9m 11 Ef -18978.600976Ha -20.4185658Ha 2.51E-06 49.9m 12 Ef -18978.600976Ha -20.4185662Ha 1.13E-06 49.9m 13 Ef -18978.600976Ha -20.4185663Ha 6.99E-07 49.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17247Ha -4.693eV Energy of Lowest Unoccupied Molecular Orbital: -0.12050Ha -3.279eV 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 15.516422 19.681614 17.758475 0.000285 0.000077 -0.000138 df S 13.575817 21.337952 21.568297 -0.000021 0.000491 0.000685 df Au 16.754187 20.818723 8.713782 -0.000251 -0.000664 -0.000031 df S 14.366464 21.057959 4.779420 0.000411 0.000110 -0.000084 df Au 18.094365 24.168851 13.342740 -0.001209 -0.000246 0.002704 df Au 22.067231 26.618014 16.086002 0.002905 0.001916 0.001979 df Au 13.914249 25.496104 10.151125 -0.000209 0.002538 0.000601 df Au 14.557313 15.477967 13.078503 0.000119 -0.000833 0.000045 df Au 10.509218 17.764526 15.870836 -0.002896 -0.001924 0.000151 df Au 15.644630 10.989285 10.299716 -0.003378 -0.002662 -0.000162 df Au 23.352174 22.326984 13.447437 -0.002152 -0.000238 0.000258 df Au 26.892347 19.890919 16.274519 -0.000167 0.000142 -0.000564 df Au 22.246210 26.529968 10.714623 0.001216 -0.002626 -0.001493 df Au 27.218086 19.711470 10.888733 0.000315 -0.000918 0.000276 df Au 13.532035 20.967831 12.964669 -0.000995 -0.001851 -0.000842 df S 7.612219 15.524052 18.574176 -0.000200 -0.000650 0.000129 df S 30.748670 18.244503 8.407128 0.000224 -0.000315 -0.000873 df Au 23.754630 16.567097 13.485235 -0.000934 0.001486 0.001348 df Au 20.671789 20.789728 17.847404 -0.000456 0.000466 -0.001053 df S 22.389655 22.684209 21.641386 0.001229 -0.000617 -0.000125 df Au 21.967751 19.738362 8.988164 0.000383 0.000086 0.000941 df S 23.539563 21.778127 5.144763 0.000882 0.000110 -0.000096 df Au 23.813034 11.961792 16.204949 0.001304 -0.000106 -0.000953 df S 21.882329 30.575520 8.648644 -0.000954 0.000027 0.000660 df S 20.983972 30.410985 18.322397 -0.001809 -0.000187 -0.001212 df Au 19.664005 12.938109 13.216015 -0.001959 -0.000642 0.002578 df S 27.451311 10.272848 18.365393 -0.000759 0.000320 0.001929 df Au 24.131893 11.871509 10.850476 -0.000949 0.000244 -0.000587 df S 27.807378 9.888333 9.028127 0.000477 -0.000084 -0.000257 df S 30.692804 18.550518 18.371777 -0.000832 0.000350 0.001683 df Au 15.665190 10.905368 15.673296 0.003005 0.002435 -0.000058 df S 12.558492 8.226745 17.630779 0.000298 0.000241 -0.000017 df S 12.805820 8.827140 7.469589 0.000332 0.000103 0.000358 df S 13.209747 29.162592 7.506724 0.000357 0.000091 -0.000199 df Au 18.899874 15.709625 17.798483 -0.002851 0.000388 0.000206 df S 18.906434 12.897123 21.419798 0.001335 0.000139 0.000270 df Au 18.386501 15.749504 8.813790 0.000195 0.000589 0.000046 df S 19.626934 13.617449 4.918347 -0.000669 0.000414 -0.000247 df Au 13.319116 25.498761 15.425269 0.000367 -0.001007 0.000255 df Au 10.471814 17.756109 10.490213 0.004479 0.003145 0.001085 df S 7.061720 15.513908 8.453590 -0.000010 -0.000103 -0.000409 df S 12.250359 29.660263 16.925490 0.000189 -0.000475 -0.000142 df Au 10.135666 11.909963 18.077059 -0.000181 0.000141 -0.000198 df Au 9.946913 12.196484 7.927925 -0.000595 -0.000341 -0.000353 df Au 16.613549 29.971043 17.708676 -0.000163 0.000514 0.000324 df Au 17.545125 29.847150 8.138217 -0.000124 0.000245 -0.000250 df Au 29.057889 14.425880 18.359599 0.001343 -0.000518 -0.002807 df Au 29.200285 14.097065 8.677257 -0.000316 0.000299 0.000667 df Au 20.340210 9.815960 7.112141 0.000658 0.000023 0.000135 df S 21.009507 5.678916 8.609310 0.000069 -0.000293 0.000289 df Au 20.563218 5.807866 12.997511 -0.000292 0.000020 -0.000255 df Au 19.939428 9.211600 19.152070 0.000264 -0.000011 0.000145 df S 20.357375 5.155435 17.365457 0.000082 -0.000426 -0.000302 df Au 26.282239 24.363659 7.505761 -0.000191 0.000042 -0.000060 df S 29.773272 26.453195 9.319575 -0.000369 0.000053 -0.000194 df Au 29.342614 26.182614 13.720228 0.000302 -0.000435 0.000392 df Au 25.897002 24.474202 19.621136 -0.001169 0.001579 -0.000254 df S 29.610844 26.388889 18.139665 0.000351 -0.001081 0.000382 df Au 10.613980 22.187011 6.888864 0.000067 0.000505 0.000260 df S 6.614123 23.457904 8.382568 -0.000598 -0.000448 -0.000546 df Au 6.882372 23.581455 12.801831 0.000261 0.000133 0.000348 df Au 10.120649 22.652101 19.104440 0.000053 -0.000118 0.000123 df S 6.366975 24.060686 17.164979 -0.000039 -0.000079 0.000112 df Au 18.850372 18.753145 13.280800 0.004130 0.000341 -0.006297 df C 6.497301 16.751043 5.260893 0.000105 -0.000019 0.000046 df C 14.024925 9.267953 4.246074 -0.000023 -0.000043 0.000047 df C 8.274990 16.514263 21.838370 -0.000031 0.000091 0.000144 df C 13.499634 7.431891 20.879523 -0.000044 0.000016 0.000144 df C 3.962536 21.708429 18.016880 -0.000077 0.000054 -0.000139 df C 6.359829 26.804749 7.492997 0.000077 0.000207 0.000117 df C 13.917760 17.766347 3.774990 -0.000012 -0.000043 -0.000132 df C 15.453911 24.159800 22.292018 -0.000190 -0.000043 -0.000050 df C 10.721792 29.535750 20.038463 -0.000114 0.000024 -0.000009 df C 21.454042 29.823880 21.712562 -0.000143 -0.000063 0.000024 df C 23.080767 30.448902 5.389124 0.000287 0.000235 0.000068 df C 13.044509 28.101525 4.201755 -0.000119 0.000038 -0.000033 df C 20.911497 23.719527 3.990435 -0.000673 -0.000031 -0.000206 df C 29.292734 29.842861 8.761178 0.000099 0.000003 -0.000031 df C 29.112182 29.768722 18.784749 -0.000068 0.000029 0.000008 df C 23.632450 20.056683 23.514284 -0.000109 -0.000112 0.000057 df C 30.718738 19.562663 21.687998 -0.000021 -0.000086 -0.000196 df C 26.799933 9.510674 21.694566 0.000022 -0.000014 -0.000173 df C 27.174368 8.851596 5.775671 0.000289 -0.000095 -0.000097 df C 30.178019 19.132130 5.100632 -0.000009 -0.000020 0.000113 df C 22.772372 14.832432 4.105786 0.000036 0.000024 -0.000012 df C 18.256503 3.878251 7.503519 -0.000052 0.000005 -0.000075 df C 23.557335 4.083316 18.175457 0.000024 -0.000187 0.000076 df C 21.704240 13.628991 23.314887 0.000008 -0.000013 -0.000057 df H 5.521109 15.283801 4.167821 -0.000009 -0.000030 0.000050 df H 8.260191 17.287470 4.321578 -0.000036 -0.000028 0.000032 df H 5.283316 18.420084 5.459311 -0.000023 -0.000056 -0.000021 df H 12.552578 8.644962 2.925330 0.000036 -0.000012 0.000000 df H 15.718155 8.089347 4.033739 0.000014 0.000073 -0.000003 df H 14.524972 11.242847 3.882024 0.000001 0.000011 -0.000031 df H 10.308244 16.544215 22.221637 0.000010 0.000014 -0.000026 df H 7.328221 15.177253 23.110405 0.000015 0.000012 0.000013 df H 7.494359 18.418877 22.094543 0.000032 -0.000020 0.000002 df H 14.965042 5.969863 20.757654 0.000047 0.000010 0.000002 df H 11.826427 6.679294 21.846039 0.000010 0.000045 0.000010 df H 14.232666 9.077349 21.895860 0.000050 -0.000018 0.000010 df H 3.697747 21.794403 20.071956 0.000025 -0.000118 -0.000016 df H 4.531566 19.799587 17.449318 -0.000008 0.000003 -0.000022 df H 2.201146 22.244146 17.063019 0.000074 -0.000051 -0.000015 df H 4.598709 27.534168 8.310324 0.000034 0.000022 0.000023 df H 6.264329 26.905147 5.423765 0.000040 0.000070 -0.000026 df H 7.973598 27.897290 8.194022 -0.000013 -0.000005 -0.000010 df H 13.258967 16.583819 5.343917 0.000002 0.000064 -0.000037 df H 15.745407 17.056494 3.100875 -0.000020 -0.000024 0.000023 df H 12.538223 17.758786 2.226761 0.000033 -0.000018 -0.000017 df H 15.834369 25.287928 20.593434 -0.000030 0.000028 0.000023 df H 17.253572 23.513133 23.093573 -0.000008 0.000008 -0.000002 df H 14.420026 25.288446 23.692933 -0.000046 -0.000021 -0.000032 df H 11.607693 28.135281 21.275647 0.000003 0.000010 -0.000019 df H 8.736772 29.025732 19.725042 0.000052 -0.000014 0.000000 df H 10.847325 31.424353 20.887005 -0.000013 -0.000018 -0.000046 df H 20.630115 31.416042 22.756042 0.000047 0.000069 -0.000018 df H 23.498969 29.738376 22.049354 0.000004 0.000024 -0.000010 df H 20.587425 28.042985 22.311891 0.000024 -0.000005 -0.000017 df H 22.494772 32.196395 4.437536 -0.000017 -0.000051 -0.000003 df H 22.350285 28.808538 4.367824 -0.000051 -0.000129 -0.000092 df H 25.146984 30.349045 5.467579 -0.000056 -0.000016 -0.000013 df H 11.209983 27.177383 3.917662 -0.000037 -0.000012 -0.000018 df H 14.554831 26.760272 3.753123 -0.000010 -0.000014 0.000000 df H 13.189315 29.780222 2.991272 -0.000052 0.000023 0.000007 df H 21.650028 24.964013 2.504878 -0.000031 0.000030 -0.000000 df H 20.051902 24.825136 5.516890 0.000086 -0.000102 -0.000062 df H 19.491870 22.439142 3.190768 0.000034 0.000071 0.000147 df H 29.354819 30.163957 6.713703 -0.000047 0.000002 -0.000004 df H 30.860907 30.854429 9.666042 0.000024 0.000042 -0.000043 df H 27.488538 30.486040 9.547937 0.000012 -0.000039 0.000077 df H 27.333304 30.432923 17.960015 0.000141 -0.000018 0.000045 df H 30.709874 30.807213 17.966399 0.000085 -0.000021 -0.000126 df H 29.092153 30.026332 20.842569 0.000125 -0.000055 0.000016 df H 22.006553 19.175528 24.447612 -0.000045 -0.000015 -0.000055 df H 24.933628 20.812736 24.940273 0.000069 0.000018 -0.000038 df H 24.588043 18.669386 22.312326 0.000022 0.000024 0.000029 df H 31.097417 21.601396 21.700202 0.000010 0.000036 0.000021 df H 32.256385 18.551810 22.644720 0.000049 0.000076 -0.000005 df H 28.922296 19.182352 22.634384 0.000000 0.000050 0.000014 df H 24.994124 8.495941 21.800191 -0.000004 -0.000011 0.000030 df H 26.715026 11.210648 22.866307 0.000044 0.000001 -0.000035 df H 28.345929 8.294286 22.352358 -0.000015 -0.000010 0.000036 df H 26.157595 7.048587 5.892995 -0.000079 0.000028 -0.000019 df H 28.997341 8.581064 4.825608 -0.000081 0.000045 0.000031 df H 26.024969 10.225903 4.742963 -0.000103 -0.000010 0.000048 df H 30.501218 21.173963 4.941975 0.000007 -0.000006 0.000001 df H 28.247251 18.687633 4.504538 -0.000011 0.000053 -0.000001 df H 31.546010 18.103875 3.928211 0.000013 -0.000003 0.000010 df H 24.013824 14.895108 5.764838 0.000016 0.000031 0.000040 df H 22.536581 16.747810 3.350313 0.000026 0.000021 0.000043 df H 23.573507 13.591307 2.649736 0.000019 0.000020 0.000031 df H 16.483077 4.729432 8.150235 0.000039 -0.000016 0.000018 df H 18.434687 1.950450 8.244827 0.000062 -0.000006 -0.000041 df H 18.323528 3.835538 5.431710 0.000022 0.000050 -0.000001 df H 24.992109 5.434296 17.538435 -0.000026 0.000002 0.000023 df H 23.851118 2.250002 17.253810 -0.000071 0.000038 0.000082 df H 23.643495 3.847167 20.234056 -0.000114 -0.000024 0.000031 df H 23.317272 14.129058 22.118286 0.000066 0.000027 -0.000022 df H 22.152050 11.980931 24.488893 0.000031 -0.000037 0.000029 df H 21.199519 15.222727 24.537018 0.000045 0.000025 0.000009 df binding energy -20.8179384Ha -566.48517eV -13063.714kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1525560Ha Electrostatic = 5.0906067Ha Exchange-correlation = 7.3374606Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993721Ha ===================== Total DFT-D energy = -18979.0003485Ha Total Energy Binding E Time Iter Ef -18979.000348Ha -20.8179384Ha 50.0m 15 Df binding energy extrapolated to T=0K -20.8179384 Ha -566.48517 eV Evaluating last optimization step: Predicted energy change = -0.830E-04 Ha Actual energy change = -0.970E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.210937 10.415062 9.397380 2 S 7.184013 11.291558 11.413451 3 Au 8.865934 11.016794 4.611135 4 S 7.602406 11.143392 2.529160 5 Au 9.575125 12.789605 7.060674 6 Au 11.677476 14.085646 8.512346 7 Au 7.363103 13.491957 5.371744 8 Au 7.703398 8.190587 6.920846 9 Au 5.561239 9.400582 8.398485 10 Au 8.278782 5.815279 5.450375 11 Au 12.357438 11.814931 7.116077 12 Au 14.230817 10.525821 8.612104 13 Au 11.772187 14.039054 5.669934 14 Au 14.403191 10.430860 5.762069 15 Au 7.160845 11.095699 6.860607 16 S 4.028213 8.214975 9.829031 17 S 16.271496 9.654575 4.448860 18 Au 12.570409 8.766930 7.136079 19 Au 10.939040 11.001450 9.444440 20 S 11.848095 12.003967 11.452128 21 Au 11.624833 10.445091 4.756331 22 S 12.456600 11.524489 2.722491 23 Au 12.601315 6.329908 8.575290 24 S 11.579630 16.179868 4.576665 25 S 11.104240 16.092800 9.695795 26 Au 10.405743 6.846553 6.993614 27 S 14.526608 5.436157 9.718547 28 Au 12.770048 6.282132 5.741825 29 S 14.715031 5.232680 4.777479 30 S 16.241932 9.816512 9.721926 31 Au 8.289661 5.770872 8.293951 32 S 6.645668 4.353406 9.329806 33 S 6.776548 4.671122 3.952736 34 S 6.990297 15.432179 3.972387 35 Au 10.001383 8.313176 9.418551 36 S 10.004854 6.824864 11.334869 37 Au 9.729717 8.334278 4.664057 38 S 10.386126 7.206043 2.602677 39 Au 7.048173 13.493363 8.162701 40 Au 5.541446 9.396128 5.551182 41 S 3.736901 8.209607 4.473447 42 S 6.482611 15.695535 8.956583 43 Au 5.363563 6.302481 9.565968 44 Au 5.263680 6.454101 4.195277 45 Au 8.791512 15.859993 9.371028 46 Au 9.284480 15.794431 4.306559 47 Au 15.376772 7.633847 9.715481 48 Au 15.452126 7.459845 4.591807 49 Au 10.763576 5.194382 3.763583 50 S 11.117752 3.005153 4.555850 51 Au 10.881586 3.073391 6.877986 52 Au 10.551491 4.874569 10.134839 53 S 10.772659 2.728139 9.189404 54 Au 13.907962 12.892693 3.971878 55 S 15.755337 13.998428 4.931707 56 Au 15.527442 13.855243 7.260432 57 Au 13.704103 12.951190 10.383058 58 S 15.669384 13.964399 9.599097 59 Au 5.616676 11.740861 3.645430 60 S 3.500043 12.413388 4.435864 61 Au 3.641994 12.478769 6.774437 62 Au 5.355617 11.986976 10.109634 63 S 3.369258 12.732367 9.083316 64 Au 9.975188 9.923737 7.027897 65 C 3.438223 8.864270 2.783945 66 C 7.421671 4.904390 2.246926 67 C 4.378936 8.738971 11.556368 68 C 7.143699 3.932787 11.048968 69 C 2.096884 11.487606 9.534122 70 C 3.365477 14.184462 3.965123 71 C 7.364961 9.401546 1.997639 72 C 8.177858 12.784816 11.796428 73 C 5.673728 15.629646 10.603898 74 C 11.352990 15.782117 11.489793 75 C 12.213816 16.112865 2.851802 76 C 6.902857 14.870687 2.223473 77 C 11.065888 12.551833 2.111647 78 C 15.501047 15.792162 4.636215 79 C 15.405503 15.752929 9.940461 80 C 12.505754 10.613540 12.443223 81 C 16.255656 10.352116 11.476794 82 C 14.181914 5.032832 11.480270 83 C 14.380056 4.684063 3.056354 84 C 15.969520 10.124287 2.699138 85 C 12.050620 7.848985 2.172688 86 C 9.660925 2.052282 3.970691 87 C 12.466005 2.160798 9.618038 88 C 11.485389 7.212152 12.337707 89 H 2.921645 8.087839 2.205516 90 H 4.371105 9.148135 2.286880 91 H 2.795811 9.747489 2.888943 92 H 6.642538 4.574717 1.548018 93 H 8.317690 4.280698 2.134563 94 H 7.686284 5.949459 2.054279 95 H 5.454888 8.754821 11.759184 96 H 3.877927 8.031457 12.229500 97 H 3.965844 9.746850 11.691929 98 H 7.919159 3.159116 10.984478 99 H 6.258275 3.534530 11.560426 100 H 7.531603 4.803526 11.586790 101 H 1.956763 11.533101 10.621621 102 H 2.398002 10.477490 9.233781 103 H 1.164796 11.771095 9.029361 104 H 2.433532 14.570454 4.397634 105 H 3.314940 14.237591 2.870133 106 H 4.219446 14.762610 4.336089 107 H 7.016343 8.775779 2.827879 108 H 8.332111 9.025908 1.640912 109 H 6.634942 9.397545 1.178351 110 H 8.379187 13.381795 10.897576 111 H 9.130197 12.442614 12.220593 112 H 7.630749 13.382069 12.537760 113 H 6.142527 14.888550 11.258588 114 H 4.623301 15.359756 10.438043 115 H 5.740157 16.629051 11.052927 116 H 10.916987 16.624654 12.041979 117 H 12.435119 15.736871 11.668016 118 H 10.894396 14.839709 11.806944 119 H 11.903721 17.037598 2.348243 120 H 11.827262 15.244822 2.311353 121 H 13.307211 16.060023 2.893318 122 H 5.932067 14.381651 2.073137 123 H 7.702085 14.160926 1.986067 124 H 6.979485 15.759015 1.582913 125 H 11.456701 13.210387 1.325524 126 H 10.611009 13.136896 2.919412 127 H 10.314654 11.874283 1.688482 128 H 15.533901 15.962079 3.552739 129 H 16.330888 16.327461 5.115049 130 H 14.546308 16.132518 5.052551 131 H 14.464162 16.104409 9.504030 132 H 16.250965 16.302475 9.507409 133 H 15.394905 15.889251 11.029412 134 H 11.645367 10.147253 12.937119 135 H 13.194308 11.013626 13.197824 136 H 13.011432 9.879413 11.807174 137 H 16.456044 11.430967 11.483252 138 H 17.069344 9.817195 11.983070 139 H 15.305020 10.150863 11.977600 140 H 13.226321 4.495858 11.536164 141 H 14.136983 5.932419 12.100329 142 H 15.000020 4.389147 11.828358 143 H 13.842003 3.729952 3.118439 144 H 15.344732 4.540903 2.553602 145 H 13.771821 5.411315 2.509868 146 H 16.140549 11.204779 2.615181 147 H 14.947802 9.889069 2.383699 148 H 16.693430 9.580158 2.078720 149 H 12.707568 7.882152 3.050621 150 H 11.925845 8.862559 1.772909 151 H 12.474563 7.192210 1.402180 152 H 8.722469 2.502707 4.312919 153 H 9.755216 1.032133 4.362975 154 H 9.696393 2.029679 2.874337 155 H 13.225255 2.875705 9.280940 156 H 12.621468 1.190650 9.130323 157 H 12.511599 2.035833 10.707401 158 H 12.338969 7.476775 11.704493 159 H 11.722360 6.340036 12.958964 160 H 11.218303 8.055520 12.984431 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.981E-04 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2145 primitive internals Geometry optimization: predicted energy change is -0.000105 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.036763 Norm of Displacement of Cartesian Coordinates: 0.103091 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 110 -18979.0003485 -0.0000970 0.001386 0.031971 Step 110 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.969661E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.138576E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.319712E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600996Ha -20.4185859Ha 1.48E-02 50.1m 1 Ef -18978.593979Ha -20.4115690Ha 1.16E-02 50.1m 2 Ef -18978.601948Ha -20.4195380Ha 2.53E-03 50.2m 3 Ef -18978.601250Ha -20.4188401Ha 1.23E-03 50.2m 4 Ef -18978.601146Ha -20.4187357Ha 8.52E-04 50.2m 5 Ef -18978.601107Ha -20.4186969Ha 5.86E-04 50.2m 6 Ef -18978.601104Ha -20.4186936Ha 8.95E-05 50.2m 7 Ef -18978.601123Ha -20.4187128Ha 3.93E-05 50.3m 8 Ef -18978.601127Ha -20.4187171Ha 1.82E-05 50.3m 9 Ef -18978.601128Ha -20.4187184Ha 1.09E-05 50.3m 10 Ef -18978.601130Ha -20.4187195Ha 6.47E-06 50.3m 11 Ef -18978.601131Ha -20.4187207Ha 2.30E-06 50.3m 12 Ef -18978.601131Ha -20.4187212Ha 9.66E-07 50.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17244Ha -4.692eV Energy of Lowest Unoccupied Molecular Orbital: -0.12047Ha -3.278eV 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 15.515817 19.681285 17.758164 0.000247 0.000124 -0.000115 df S 13.572699 21.333964 21.566580 -0.000048 0.000420 0.000607 df Au 16.753835 20.818797 8.713266 -0.000280 -0.000598 0.000001 df S 14.364137 21.052060 4.779354 0.000321 0.000101 -0.000046 df Au 18.095670 24.169124 13.340709 -0.001194 -0.000244 0.002688 df Au 22.068202 26.619541 16.083416 0.002901 0.001927 0.001907 df Au 13.915460 25.493339 10.147310 -0.000190 0.002526 0.000376 df Au 14.556858 15.478694 13.078552 0.000124 -0.000847 0.000064 df Au 10.509043 17.764202 15.871104 -0.002937 -0.001969 0.000187 df Au 15.643124 10.990651 10.298834 -0.003394 -0.002636 -0.000114 df Au 23.352705 22.327552 13.447020 -0.002076 -0.000179 0.000197 df Au 26.892919 19.892392 16.274220 -0.000157 0.000083 -0.000650 df Au 22.248305 26.529686 10.713250 0.001212 -0.002644 -0.001433 df Au 27.218160 19.713330 10.890205 0.000333 -0.000881 0.000308 df Au 13.532304 20.968632 12.965567 -0.000954 -0.001699 -0.000702 df S 7.613445 15.526197 18.576149 -0.000177 -0.000520 0.000120 df S 30.749969 18.246512 8.411520 0.000198 -0.000249 -0.000765 df Au 23.755060 16.566915 13.484992 -0.000925 0.001419 0.001347 df Au 20.670747 20.790226 17.848438 -0.000494 0.000473 -0.000977 df S 22.385415 22.682685 21.644631 0.001090 -0.000723 -0.000093 df Au 21.967058 19.738311 8.987607 0.000442 0.000059 0.000901 df S 23.539662 21.777346 5.144801 0.000649 0.000055 -0.000134 df Au 23.813735 11.960960 16.203634 0.001367 -0.000103 -0.000976 df S 21.884660 30.573841 8.644447 -0.000904 0.000061 0.000652 df S 20.985466 30.413886 18.317716 -0.001806 -0.000197 -0.001206 df Au 19.665286 12.938509 13.213814 -0.001852 -0.000606 0.002458 df S 27.452743 10.273603 18.364025 -0.000664 -0.000180 0.001160 df Au 24.132641 11.872174 10.849335 -0.000949 0.000274 -0.000556 df S 27.807755 9.889595 9.027019 0.000457 -0.000097 -0.000240 df S 30.693227 18.549563 18.370854 -0.000390 0.000563 0.000894 df Au 15.665861 10.905575 15.671625 0.003009 0.002434 -0.000057 df S 12.558204 8.227177 17.629361 0.000288 0.000191 0.000032 df S 12.801817 8.830868 7.468787 0.000325 0.000106 0.000314 df S 13.211823 29.158170 7.502025 0.000311 0.000086 -0.000169 df Au 18.899602 15.709656 17.797945 -0.002873 0.000395 0.000241 df S 18.906055 12.896940 21.418552 0.001404 0.000084 0.000224 df Au 18.386127 15.748295 8.813736 0.000200 0.000501 0.000079 df S 19.629125 13.616296 4.918783 -0.000600 0.000351 -0.000198 df Au 13.320286 25.497873 15.424725 0.000380 -0.001124 0.000252 df Au 10.469782 17.756548 10.491479 0.004359 0.003057 0.001006 df S 7.057860 15.517151 8.457626 0.000053 -0.000062 -0.000312 df S 12.251471 29.660051 16.924669 0.000147 -0.000440 -0.000153 df Au 10.135726 11.910702 18.077558 -0.000177 0.000117 -0.000199 df Au 9.944064 12.201091 7.927523 -0.000569 -0.000320 -0.000368 df Au 16.614940 29.972325 17.706091 -0.000156 0.000528 0.000334 df Au 17.547032 29.842220 8.139078 -0.000079 0.000201 -0.000218 df Au 29.031271 14.436572 18.391570 0.000670 -0.000217 -0.001370 df Au 29.202767 14.098081 8.679697 -0.000305 0.000284 0.000659 df Au 20.339004 9.813863 7.110200 0.000624 0.000005 0.000090 df S 21.005810 5.677175 8.607698 -0.000015 -0.000269 0.000268 df Au 20.560922 5.807748 12.996293 -0.000181 0.000016 -0.000158 df Au 19.938795 9.212755 19.150506 0.000213 -0.000009 0.000132 df S 20.356165 5.157447 17.364392 0.000001 -0.000324 -0.000239 df Au 26.286879 24.359769 7.505258 -0.000153 -0.000003 -0.000104 df S 29.775965 26.449420 9.323793 -0.000325 0.000094 -0.000132 df Au 29.338403 26.183858 13.723513 0.000323 -0.000475 0.000243 df Au 25.893345 24.478463 19.628577 -0.001107 0.001640 -0.000144 df S 29.603712 26.397785 18.143019 0.000345 -0.000953 0.000275 df Au 10.613838 22.185469 6.888774 0.000102 0.000475 0.000228 df S 6.615995 23.460667 8.382988 -0.000502 -0.000403 -0.000465 df Au 6.879779 23.583305 12.801557 0.000223 0.000123 0.000293 df Au 10.118277 22.649858 19.102152 0.000013 -0.000218 0.000097 df S 6.364196 24.060078 17.164714 -0.000038 -0.000063 0.000089 df Au 18.850036 18.753140 13.280737 0.004075 0.000321 -0.006313 df C 6.488801 16.756933 5.266549 0.000102 -0.000043 0.000046 df C 14.019653 9.268473 4.244445 -0.000037 -0.000017 0.000020 df C 8.278452 16.515992 21.839759 -0.000017 0.000080 0.000104 df C 13.501483 7.431476 20.877047 -0.000008 0.000020 0.000103 df C 3.960760 21.706818 18.017066 -0.000030 0.000036 -0.000086 df C 6.361874 26.806679 7.491168 0.000035 0.000165 0.000063 df C 13.911861 17.759908 3.778895 -0.000011 -0.000038 -0.000096 df C 15.452644 24.153804 22.294906 -0.000117 -0.000055 -0.000032 df C 10.725466 29.537052 20.039017 -0.000066 0.000037 -0.000021 df C 21.457461 29.829731 21.708066 -0.000094 -0.000046 0.000009 df C 23.074445 30.442698 5.382075 0.000179 0.000126 0.000046 df C 13.051965 28.089457 4.199234 -0.000120 0.000008 -0.000025 df C 20.920972 23.728169 3.987434 -0.000365 0.000025 -0.000192 df C 29.295999 29.839180 8.766237 0.000074 -0.000015 0.000006 df C 29.103569 29.776800 18.790352 0.000005 0.000058 0.000021 df C 23.629981 20.055718 23.516897 -0.000088 -0.000069 0.000071 df C 30.726641 19.566693 21.686279 -0.000127 -0.000422 -0.000047 df C 26.805619 9.503736 21.693064 0.000314 0.000311 -0.000047 df C 27.175627 8.855347 5.773680 0.000169 -0.000067 -0.000061 df C 30.179189 19.132033 5.104112 -0.000026 -0.000004 0.000108 df C 22.774296 14.832766 4.107807 0.000043 0.000042 0.000011 df C 18.254270 3.875879 7.499700 -0.000032 -0.000006 -0.000069 df C 23.557904 4.086695 18.169009 0.000005 -0.000071 0.000059 df C 21.702020 13.627319 23.316679 0.000032 0.000003 -0.000047 df H 5.511296 15.290815 4.173040 -0.000011 -0.000025 0.000020 df H 8.250264 17.294684 4.325213 -0.000035 -0.000024 0.000015 df H 5.275001 18.425757 5.468613 -0.000035 -0.000023 -0.000019 df H 12.545733 8.645950 2.925182 0.000010 -0.000025 0.000003 df H 15.711376 8.087544 4.032367 0.000024 0.000050 0.000017 df H 14.521412 11.242609 3.879008 -0.000012 -0.000005 -0.000018 df H 10.311884 16.545143 22.222374 0.000024 0.000013 -0.000012 df H 7.331679 15.179350 23.112168 0.000017 0.000013 0.000007 df H 7.498616 18.420945 22.096349 0.000023 -0.000002 0.000002 df H 14.966642 5.969351 20.753932 0.000036 0.000003 0.000002 df H 11.828981 6.678586 21.844643 0.000004 0.000033 0.000012 df H 14.235103 9.076877 21.893097 0.000048 0.000003 0.000002 df H 3.696679 21.792747 20.072220 0.000017 -0.000100 -0.000021 df H 4.530221 19.798208 17.448886 -0.000002 -0.000022 -0.000041 df H 2.198573 22.242067 17.064079 0.000027 -0.000044 -0.000028 df H 4.600545 27.536747 8.307502 0.000033 0.000031 0.000014 df H 6.266673 26.905448 5.421945 0.000024 0.000058 0.000004 df H 7.975532 27.899872 8.191875 0.000017 0.000022 0.000020 df H 13.252857 16.579068 5.349092 -0.000004 0.000047 -0.000038 df H 15.738398 17.047968 3.103945 -0.000017 -0.000013 0.000022 df H 12.531039 17.752818 2.231674 0.000005 0.000013 -0.000031 df H 15.835364 25.283400 20.597817 -0.000021 0.000032 0.000021 df H 17.251093 23.504698 23.097095 -0.000024 0.000007 0.000002 df H 14.419019 25.281913 23.696555 -0.000031 -0.000001 -0.000006 df H 11.612353 28.137391 21.276438 0.000003 0.000020 -0.000002 df H 8.740104 29.026826 19.727464 0.000025 -0.000015 0.000000 df H 10.851494 31.426111 20.886645 -0.000018 -0.000001 -0.000022 df H 20.633175 31.422249 22.750731 0.000028 0.000056 -0.000014 df H 23.502530 29.745056 22.043960 0.000000 0.000014 -0.000025 df H 20.591516 28.049148 22.309294 0.000017 0.000011 -0.000008 df H 22.486694 32.189401 4.429899 -0.000038 -0.000025 -0.000019 df H 22.340366 28.801720 4.364979 -0.000046 -0.000097 -0.000064 df H 25.140903 30.341986 5.454983 -0.000080 -0.000019 -0.000027 df H 11.218058 27.164245 3.914831 -0.000022 -0.000013 -0.000009 df H 14.562976 26.747172 3.756167 -0.000019 -0.000025 0.000006 df H 13.198486 29.764915 2.984465 -0.000047 -0.000004 0.000011 df H 21.666547 24.969012 2.502416 -0.000057 0.000026 0.000017 df H 20.062918 24.838214 5.511938 0.000057 0.000005 -0.000043 df H 19.497610 22.452914 3.185522 0.000027 0.000031 0.000103 df H 29.361726 30.161406 6.719111 -0.000025 -0.000007 0.000025 df H 30.863098 30.849236 9.674564 0.000024 -0.000009 -0.000014 df H 27.490764 30.482643 9.550355 0.000031 -0.000016 0.000085 df H 27.323979 30.440621 17.966688 0.000103 -0.000029 0.000070 df H 30.700784 30.816801 17.973310 0.000070 -0.000039 -0.000074 df H 29.083702 30.032668 20.848438 0.000128 -0.000035 0.000027 df H 22.004692 19.172188 24.448996 -0.000020 -0.000010 -0.000048 df H 24.929155 20.812115 24.944444 0.000034 -0.000004 -0.000020 df H 24.587544 18.670162 22.314466 -0.000004 0.000037 0.000006 df H 31.113533 21.603847 21.694797 0.000002 -0.000020 -0.000115 df H 32.260997 18.550633 22.642788 0.000052 0.000059 0.000029 df H 28.929528 19.194773 22.634666 -0.000000 -0.000010 0.000039 df H 25.003983 8.481619 21.797638 -0.000030 0.000011 -0.000089 df H 26.714315 11.201371 22.867787 0.000026 0.000026 0.000032 df H 28.357160 8.292659 22.347677 0.000014 -0.000004 0.000003 df H 26.158588 7.052445 5.889574 -0.000045 0.000025 -0.000010 df H 28.999250 8.584467 4.824583 -0.000035 0.000038 0.000010 df H 26.027883 10.230644 4.740501 -0.000068 -0.000007 0.000021 df H 30.500709 21.174048 4.944062 0.000003 -0.000000 -0.000014 df H 28.248824 18.685532 4.508231 -0.000006 0.000040 -0.000004 df H 31.547759 18.104094 3.932067 -0.000002 -0.000001 -0.000009 df H 24.015092 14.895499 5.767313 0.000007 0.000028 0.000034 df H 22.537557 16.748202 3.352718 0.000015 0.000031 0.000036 df H 23.576554 13.592559 2.651547 0.000021 0.000019 0.000022 df H 16.479920 4.726825 8.144117 0.000044 -0.000028 -0.000002 df H 18.431835 1.948218 8.241474 0.000054 -0.000004 -0.000052 df H 18.323750 3.832658 5.427913 0.000029 0.000043 -0.000019 df H 24.991193 5.437897 17.529404 -0.000034 -0.000025 0.000029 df H 23.850784 2.253398 17.246634 -0.000066 -0.000009 0.000043 df H 23.648540 3.850519 20.227409 -0.000079 -0.000024 0.000029 df H 23.316284 14.127570 22.122090 0.000018 0.000005 0.000006 df H 22.148032 11.978541 24.490190 0.000013 -0.000006 0.000011 df H 21.195878 15.220401 24.539021 0.000023 0.000015 -0.000000 df binding energy -20.8181080Ha -566.48978eV -13063.821kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1465244Ha Electrostatic = 5.0843045Ha Exchange-correlation = 7.3375763Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993867Ha ===================== Total DFT-D energy = -18979.0005180Ha Total Energy Binding E Time Iter Ef -18979.000518Ha -20.8181080Ha 50.5m 14 Df binding energy extrapolated to T=0K -20.8181080 Ha -566.48978 eV Evaluating last optimization step: Predicted energy change = -0.000105 Ha Actual energy change = -0.000170 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.210617 10.414887 9.397216 2 S 7.182363 11.289447 11.412543 3 Au 8.865747 11.016833 4.610862 4 S 7.601174 11.140270 2.529125 5 Au 9.575816 12.789750 7.059599 6 Au 11.677989 14.086454 8.510977 7 Au 7.363744 13.490494 5.369725 8 Au 7.703157 8.190972 6.920872 9 Au 5.561146 9.400411 8.398626 10 Au 8.277985 5.816002 5.449908 11 Au 12.357719 11.815232 7.115857 12 Au 14.231120 10.526600 8.611946 13 Au 11.773296 14.038905 5.669208 14 Au 14.403230 10.431845 5.762848 15 Au 7.160987 11.096122 6.861083 16 S 4.028862 8.216110 9.830075 17 S 16.272183 9.655639 4.451184 18 Au 12.570636 8.766834 7.135950 19 Au 10.938488 11.001714 9.444986 20 S 11.845852 12.003160 11.453845 21 Au 11.624466 10.445064 4.756037 22 S 12.456653 11.524075 2.722511 23 Au 12.601686 6.329467 8.574594 24 S 11.580863 16.178980 4.574445 25 S 11.105031 16.094335 9.693318 26 Au 10.406421 6.846764 6.992449 27 S 14.527366 5.436557 9.717824 28 Au 12.770444 6.282484 5.741221 29 S 14.715230 5.233348 4.776893 30 S 16.242156 9.816006 9.721437 31 Au 8.290016 5.770982 8.293067 32 S 6.645515 4.353635 9.329056 33 S 6.774430 4.673094 3.952312 34 S 6.991396 15.429839 3.969901 35 Au 10.001239 8.313192 9.418267 36 S 10.004654 6.824767 11.334209 37 Au 9.729520 8.333639 4.664028 38 S 10.387286 7.205433 2.602908 39 Au 7.048792 13.492893 8.162413 40 Au 5.540370 9.396361 5.551852 41 S 3.734859 8.211323 4.475583 42 S 6.483199 15.695423 8.956149 43 Au 5.363595 6.302872 9.566231 44 Au 5.262172 6.456539 4.195064 45 Au 8.792248 15.860672 9.369660 46 Au 9.285490 15.791823 4.307015 47 Au 15.362687 7.639505 9.732400 48 Au 15.453439 7.460383 4.593098 49 Au 10.762937 5.193273 3.762556 50 S 11.115796 3.004231 4.554998 51 Au 10.880371 3.073328 6.877342 52 Au 10.551156 4.875180 10.134011 53 S 10.772019 2.729203 9.188841 54 Au 13.910417 12.890634 3.971612 55 S 15.756762 13.996430 4.933939 56 Au 15.525214 13.855901 7.262170 57 Au 13.702168 12.953445 10.386996 58 S 15.665610 13.969106 9.600872 59 Au 5.616601 11.740045 3.645382 60 S 3.501034 12.414850 4.436086 61 Au 3.640622 12.479747 6.774292 62 Au 5.354362 11.985789 10.108424 63 S 3.367787 12.732045 9.083176 64 Au 9.975009 9.923735 7.027863 65 C 3.433726 8.867387 2.786938 66 C 7.418881 4.904665 2.246064 67 C 4.380768 8.739886 11.557103 68 C 7.144677 3.932568 11.047658 69 C 2.095944 11.486753 9.534221 70 C 3.366559 14.185484 3.964156 71 C 7.361840 9.398138 1.999705 72 C 8.177187 12.781643 11.797956 73 C 5.675672 15.630335 10.604191 74 C 11.354799 15.785214 11.487414 75 C 12.210471 16.109582 2.848071 76 C 6.906802 14.864300 2.222139 77 C 11.070902 12.556406 2.110059 78 C 15.502775 15.790214 4.638893 79 C 15.400945 15.757204 9.943426 80 C 12.504448 10.613029 12.444606 81 C 16.259838 10.354248 11.475885 82 C 14.184923 5.029161 11.479475 83 C 14.380722 4.686048 3.055300 84 C 15.970139 10.124236 2.700980 85 C 12.051638 7.849162 2.173758 86 C 9.659743 2.051027 3.968670 87 C 12.466306 2.162586 9.614626 88 C 11.484214 7.211267 12.338655 89 H 2.916452 8.091551 2.208278 90 H 4.365852 9.151953 2.288804 91 H 2.791410 9.750491 2.893865 92 H 6.638916 4.575240 1.547940 93 H 8.314102 4.279744 2.133837 94 H 7.684400 5.949332 2.052683 95 H 5.456814 8.755313 11.759574 96 H 3.879757 8.032566 12.230433 97 H 3.968097 9.747944 11.692884 98 H 7.920006 3.158844 10.982508 99 H 6.259627 3.534156 11.559687 100 H 7.532892 4.803276 11.585328 101 H 1.956198 11.532225 10.621761 102 H 2.397290 10.476761 9.233553 103 H 1.163435 11.769995 9.029922 104 H 2.434503 14.571819 4.396141 105 H 3.316180 14.237750 2.869169 106 H 4.220470 14.763976 4.334954 107 H 7.013110 8.773265 2.830617 108 H 8.328402 9.021396 1.642537 109 H 6.631140 9.394387 1.180951 110 H 8.379714 13.379399 10.899895 111 H 9.128885 12.438151 12.222456 112 H 7.630216 13.378612 12.539677 113 H 6.144993 14.889666 11.259006 114 H 4.625064 15.360335 10.439325 115 H 5.742363 16.629982 11.052736 116 H 10.918606 16.627938 12.039168 117 H 12.437003 15.740406 11.665162 118 H 10.896561 14.842970 11.805570 119 H 11.899446 17.033897 2.344202 120 H 11.822013 15.241214 2.309847 121 H 13.303993 16.056287 2.886653 122 H 5.936340 14.374700 2.071639 123 H 7.706395 14.153994 1.987678 124 H 6.984338 15.750915 1.579311 125 H 11.465443 13.213032 1.324221 126 H 10.616839 13.143817 2.916792 127 H 10.317691 11.881570 1.685706 128 H 15.537556 15.960729 3.555600 129 H 16.332048 16.324713 5.119559 130 H 14.547486 16.130720 5.053830 131 H 14.459227 16.108483 9.507562 132 H 16.246155 16.307549 9.511066 133 H 15.390432 15.892603 11.032518 134 H 11.644381 10.145485 12.937851 135 H 13.191941 11.013297 13.200031 136 H 13.011168 9.879824 11.808307 137 H 16.464573 11.432263 11.480392 138 H 17.071784 9.816572 11.982047 139 H 15.308847 10.157436 11.977749 140 H 13.231538 4.488279 11.534813 141 H 14.136607 5.927510 12.101112 142 H 15.005963 4.388286 11.825881 143 H 13.842528 3.731993 3.116628 144 H 15.345742 4.542704 2.553060 145 H 13.773362 5.413824 2.508565 146 H 16.140280 11.204824 2.616285 147 H 14.948634 9.887958 2.385653 148 H 16.694355 9.580274 2.080760 149 H 12.708239 7.882359 3.051931 150 H 11.926361 8.862767 1.774182 151 H 12.476175 7.192872 1.403138 152 H 8.720798 2.501328 4.309681 153 H 9.753707 1.030953 4.361200 154 H 9.696511 2.028155 2.872328 155 H 13.224770 2.877611 9.276161 156 H 12.621291 1.192447 9.126525 157 H 12.514268 2.037607 10.703884 158 H 12.338446 7.475988 11.706506 159 H 11.720234 6.338771 12.959650 160 H 11.216376 8.054289 12.985491 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000153 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.081091 Norm of Displacement of Cartesian Coordinates: 0.224046 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 111 -18979.0005180 -0.0001695 0.000825 0.064933 Step 111 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.169512E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.824628E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.649326E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600713Ha -20.4183025Ha 1.49E-02 50.5m 1 Ef -18978.594092Ha -20.4116824Ha 1.16E-02 50.6m 2 Ef -18978.602062Ha -20.4196521Ha 2.54E-03 50.6m 3 Ef -18978.601354Ha -20.4189444Ha 1.23E-03 50.6m 4 Ef -18978.601250Ha -20.4188398Ha 8.51E-04 50.6m 5 Ef -18978.601210Ha -20.4187995Ha 5.68E-04 50.6m 6 Ef -18978.601209Ha -20.4187989Ha 8.98E-05 50.7m 7 Ef -18978.601228Ha -20.4188178Ha 3.99E-05 50.7m 8 Ef -18978.601233Ha -20.4188225Ha 1.87E-05 50.7m 9 Ef -18978.601234Ha -20.4188239Ha 1.10E-05 50.7m 10 Ef -18978.601235Ha -20.4188248Ha 6.77E-06 50.7m 11 Ef -18978.601236Ha -20.4188259Ha 2.45E-06 50.8m 12 Ef -18978.601236Ha -20.4188263Ha 1.06E-06 50.8m 13 Ef -18978.601237Ha -20.4188265Ha 6.56E-07 50.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17234Ha -4.690eV Energy of Lowest Unoccupied Molecular Orbital: -0.12042Ha -3.277eV 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 15.514108 19.679557 17.757844 0.000091 0.000241 -0.000058 df S 13.564673 21.322996 21.562370 -0.000047 0.000259 0.000422 df Au 16.753974 20.818920 8.712233 -0.000193 -0.000425 -0.000049 df S 14.359279 21.033631 4.779150 0.000181 0.000073 0.000069 df Au 18.099543 24.169452 13.336202 -0.001154 -0.000246 0.002658 df Au 22.070535 26.622764 16.079013 0.002922 0.001895 0.001720 df Au 13.918736 25.486729 10.139409 -0.000141 0.002517 -0.000059 df Au 14.556259 15.480147 13.078676 0.000138 -0.000890 0.000115 df Au 10.507970 17.761135 15.871395 -0.003071 -0.002119 0.000241 df Au 15.641142 10.994585 10.295844 -0.003409 -0.002569 -0.000017 df Au 23.354138 22.329073 13.447685 -0.001901 0.000034 0.000167 df Au 26.892985 19.896277 16.276588 -0.000156 0.000088 -0.000649 df Au 22.254825 26.530205 10.712690 0.001246 -0.002685 -0.001286 df Au 27.219411 19.718639 10.895369 0.000452 -0.000830 0.000412 df Au 13.533286 20.970118 12.968588 -0.000821 -0.001248 -0.000296 df S 7.616149 15.527594 18.579650 -0.000087 -0.000213 0.000099 df S 30.755461 18.251366 8.425984 0.000156 -0.000103 -0.000536 df Au 23.756633 16.566329 13.485338 -0.000917 0.001201 0.001375 df Au 20.669060 20.790353 17.851761 -0.000512 0.000525 -0.000793 df S 22.378876 22.679280 21.650800 0.000774 -0.000963 -0.000015 df Au 21.964236 19.737120 8.986443 0.000351 -0.000003 0.000665 df S 23.531059 21.778108 5.144827 0.000146 0.000060 -0.000223 df Au 23.815277 11.959775 16.202329 0.001446 -0.000106 -0.000866 df S 21.895462 30.572675 8.639746 -0.000764 0.000071 0.000576 df S 20.988564 30.419839 18.309136 -0.001821 -0.000210 -0.001200 df Au 19.669877 12.939444 13.207821 -0.001572 -0.000509 0.002117 df S 27.454866 10.277571 18.364914 -0.000146 -0.000786 -0.000191 df Au 24.136214 11.873981 10.847021 -0.000954 0.000321 -0.000526 df S 27.810365 9.892709 9.025492 0.000384 -0.000098 -0.000207 df S 30.693033 18.549542 18.372259 0.000411 0.000587 -0.000418 df Au 15.668631 10.905268 15.666266 0.002998 0.002453 -0.000095 df S 12.558942 8.225941 17.623655 0.000252 0.000080 0.000137 df S 12.794278 8.841582 7.464835 0.000273 0.000106 0.000233 df S 13.221214 29.150932 7.495350 0.000159 0.000087 -0.000137 df Au 18.899206 15.708976 17.796848 -0.002924 0.000414 0.000339 df S 18.905442 12.894747 21.414885 0.001529 -0.000038 0.000084 df Au 18.385761 15.745280 8.813881 0.000216 0.000307 0.000153 df S 19.636111 13.614120 4.920040 -0.000445 0.000183 -0.000042 df Au 13.323150 25.494272 15.424020 0.000387 -0.001457 0.000255 df Au 10.464612 17.756966 10.494881 0.004022 0.002812 0.000788 df S 7.048339 15.524497 8.468073 0.000206 0.000061 -0.000109 df S 12.254088 29.657813 16.923666 0.000058 -0.000332 -0.000183 df Au 10.136763 11.909606 18.076889 -0.000158 0.000060 -0.000190 df Au 9.938287 12.212947 7.925689 -0.000508 -0.000273 -0.000386 df Au 16.618024 29.973935 17.701732 -0.000126 0.000556 0.000369 df Au 17.556307 29.833124 8.146982 -0.000019 0.000092 -0.000066 df Au 28.977565 14.459884 18.454761 -0.000558 0.000200 0.000628 df Au 29.211048 14.100438 8.688194 -0.000280 0.000232 0.000636 df Au 20.338323 9.810774 7.107013 0.000533 -0.000010 -0.000015 df S 20.999434 5.675251 8.605105 -0.000174 -0.000181 0.000172 df Au 20.558922 5.807657 12.994690 -0.000030 0.000000 0.000018 df Au 19.939660 9.213756 19.147078 0.000184 0.000012 0.000119 df S 20.357659 5.160425 17.362961 -0.000130 -0.000059 -0.000102 df Au 26.289088 24.355778 7.501043 -0.000080 0.000024 -0.000093 df S 29.777801 26.445892 9.321796 -0.000252 0.000158 0.000018 df Au 29.330623 26.184229 13.719606 0.000352 -0.000564 -0.000014 df Au 25.888068 24.481026 19.637009 -0.000892 0.001610 0.000028 df S 29.592766 26.404839 18.139434 0.000330 -0.000699 0.000131 df Au 10.614188 22.179432 6.887153 0.000131 0.000369 0.000134 df S 6.621902 23.466124 8.383113 -0.000272 -0.000290 -0.000229 df Au 6.875019 23.588932 12.799700 0.000106 0.000090 0.000156 df Au 10.113179 22.645735 19.096171 -0.000055 -0.000334 0.000017 df S 6.359536 24.062337 17.162606 -0.000021 0.000006 0.000032 df Au 18.849280 18.752841 13.281382 0.003929 0.000281 -0.006361 df C 6.466525 16.771594 5.281736 0.000071 -0.000069 0.000034 df C 14.012818 9.274077 4.240228 -0.000034 0.000011 -0.000028 df C 8.284005 16.513125 21.843332 0.000020 0.000014 0.000019 df C 13.505182 7.426456 20.869072 0.000035 0.000040 0.000025 df C 3.957262 21.707672 18.015494 0.000056 -0.000014 -0.000003 df C 6.368940 26.809595 7.484120 -0.000019 0.000074 -0.000028 df C 13.900378 17.738691 3.792278 0.000002 -0.000022 -0.000048 df C 15.446801 24.139100 22.302715 -0.000005 -0.000055 0.000009 df C 10.733430 29.534140 20.040709 0.000025 0.000038 -0.000029 df C 21.463317 29.841876 21.700058 0.000008 0.000016 -0.000028 df C 23.069929 30.436530 5.372295 -0.000062 -0.000095 -0.000030 df C 13.076096 28.071460 4.195295 -0.000057 -0.000037 0.000019 df C 20.921889 23.739808 3.989768 0.000079 0.000044 -0.000056 df C 29.297404 29.835483 8.764205 -0.000019 -0.000027 0.000052 df C 29.096483 29.782425 18.793133 0.000121 0.000059 -0.000003 df C 23.627798 20.053913 23.521898 -0.000015 0.000051 0.000063 df C 30.741213 19.604045 21.678031 -0.000273 -0.000676 0.000197 df C 26.794292 9.479572 21.687030 0.000460 0.000704 0.000169 df C 27.180380 8.865516 5.769749 -0.000055 0.000003 0.000016 df C 30.188147 19.131203 5.115571 -0.000024 -0.000015 0.000057 df C 22.780571 14.833192 4.111472 0.000047 0.000063 0.000038 df C 18.248442 3.874683 7.495950 0.000029 -0.000022 -0.000048 df C 23.562310 4.091449 18.158179 -0.000036 0.000100 0.000032 df C 21.697296 13.620167 23.320566 0.000065 -0.000016 -0.000028 df H 5.485983 15.307937 4.187513 -0.000009 -0.000017 -0.000019 df H 8.224104 17.313453 4.335291 -0.000030 -0.000017 -0.000007 df H 5.252726 18.439226 5.493815 -0.000046 0.000028 -0.000010 df H 12.536767 8.654257 2.922056 -0.000012 -0.000034 0.000019 df H 15.700925 8.087612 4.029195 0.000035 0.000008 0.000033 df H 14.519497 11.246647 3.873757 -0.000031 -0.000029 0.000012 df H 10.317509 16.540298 22.225724 0.000018 0.000003 0.000013 df H 7.336564 15.175918 23.114705 0.000015 0.000015 0.000017 df H 7.505606 18.418452 22.102386 0.000011 0.000026 0.000000 df H 14.970141 5.964438 20.743186 0.000021 -0.000013 0.000007 df H 11.833888 6.672118 21.837715 0.000011 0.000021 0.000026 df H 14.239216 9.070963 21.886217 0.000026 0.000011 -0.000016 df H 3.694169 21.793590 20.070728 -0.000004 -0.000062 -0.000038 df H 4.527206 19.799418 17.446244 0.000006 -0.000056 -0.000075 df H 2.193875 22.242455 17.063943 -0.000046 -0.000030 -0.000040 df H 4.607365 27.541857 8.298080 0.000023 0.000035 0.000005 df H 6.274282 26.903542 5.414822 -0.000008 0.000039 0.000054 df H 7.982635 27.904242 8.183107 0.000058 0.000055 0.000058 df H 13.241693 16.563735 5.367265 -0.000011 0.000020 -0.000023 df H 15.724596 17.021868 3.116168 -0.000010 -0.000002 0.000016 df H 12.516489 17.729226 2.247610 -0.000031 0.000046 -0.000041 df H 15.834206 25.272678 20.609408 -0.000012 0.000034 0.000014 df H 17.242793 23.485629 23.106748 -0.000046 0.000008 0.000015 df H 14.412052 25.264465 23.705906 -0.000012 0.000018 0.000035 df H 11.622773 28.134890 21.276916 0.000008 0.000021 0.000028 df H 8.747502 29.023364 19.732423 -0.000031 -0.000026 -0.000005 df H 10.860127 31.423229 20.888377 -0.000020 0.000018 0.000001 df H 20.637480 31.434966 22.740594 -0.000005 0.000029 -0.000012 df H 23.508448 29.759208 22.035457 -0.000024 -0.000001 -0.000031 df H 20.598569 28.061786 22.304574 -0.000005 0.000036 0.000003 df H 22.479270 32.182774 4.420771 -0.000057 0.000008 -0.000045 df H 22.329691 28.795667 4.361010 -0.000002 0.000057 0.000027 df H 25.136990 30.334435 5.435655 -0.000006 -0.000020 -0.000027 df H 11.243682 27.144536 3.906935 -0.000006 -0.000024 -0.000003 df H 14.588891 26.727787 3.763101 -0.000053 -0.000025 0.000007 df H 13.227531 29.742072 2.974295 -0.000037 -0.000025 -0.000013 df H 21.674624 24.977343 2.505574 -0.000020 -0.000020 0.000001 df H 20.066663 24.853187 5.514083 -0.000020 0.000103 0.000024 df H 19.493290 22.471372 3.184855 -0.000058 -0.000043 0.000017 df H 29.368218 30.158441 6.717379 -0.000015 -0.000008 0.000041 df H 30.862733 30.844329 9.676959 0.000049 -0.000071 0.000030 df H 27.490390 30.479063 9.543982 0.000054 0.000013 0.000059 df H 27.316736 30.449801 17.972372 0.000044 -0.000033 0.000108 df H 30.694858 30.822475 17.978932 0.000055 -0.000071 0.000011 df H 29.078202 30.032961 20.851927 0.000151 -0.000047 0.000029 df H 22.004198 19.167179 24.453974 0.000007 0.000021 -0.000034 df H 24.924719 20.811718 24.950595 -0.000024 -0.000032 -0.000004 df H 24.587571 18.670178 22.318951 -0.000041 0.000043 -0.000027 df H 31.148313 21.637393 21.667606 -0.000048 0.000009 -0.000141 df H 32.266078 18.581342 22.642324 0.000016 0.000049 0.000001 df H 28.941299 19.259705 22.631063 -0.000002 -0.000003 0.000025 df H 25.002397 8.439691 21.778346 -0.000030 -0.000022 -0.000097 df H 26.680815 11.169309 22.870896 -0.000070 0.000011 0.000071 df H 28.354376 8.279810 22.342271 0.000013 0.000017 -0.000043 df H 26.162002 7.063149 5.881446 0.000018 -0.000000 0.000006 df H 29.005288 8.593632 4.822751 0.000040 0.000021 -0.000028 df H 26.036848 10.244023 4.736336 0.000008 0.000004 -0.000023 df H 30.506008 21.173618 4.952571 -0.000008 0.000016 -0.000033 df H 28.259365 18.680008 4.518014 0.000000 0.000012 -0.000021 df H 31.559653 18.103764 3.946490 -0.000018 -0.000008 -0.000026 df H 24.020400 14.896467 5.771605 -0.000005 0.000019 0.000016 df H 22.541785 16.748486 3.356642 -0.000006 0.000031 0.000021 df H 23.584776 13.594504 2.654949 0.000025 0.000030 0.000010 df H 16.473696 4.727120 8.137363 0.000046 -0.000021 -0.000018 df H 18.423929 1.947481 8.239306 0.000045 0.000008 -0.000062 df H 18.320776 3.829688 5.424191 0.000051 0.000037 -0.000048 df H 24.993333 5.442858 17.514394 -0.000040 -0.000069 0.000062 df H 23.853746 2.258233 17.234592 -0.000039 -0.000079 -0.000008 df H 23.660476 3.855152 20.216198 -0.000014 -0.000007 0.000025 df H 23.314863 14.120822 22.130876 -0.000016 -0.000047 0.000032 df H 22.138603 11.969002 24.492290 0.000004 0.000019 -0.000017 df H 21.188690 15.211411 24.544224 -0.000020 -0.000024 -0.000014 df binding energy -20.8183051Ha -566.49515eV -13063.945kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1364908Ha Electrostatic = 5.0736435Ha Exchange-correlation = 7.3380986Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994786Ha ===================== Total DFT-D energy = -18979.0007152Ha Total Energy Binding E Time Iter Ef -18979.000715Ha -20.8183051Ha 50.9m 15 Df binding energy extrapolated to T=0K -20.8183051 Ha -566.49515 eV Evaluating last optimization step: Predicted energy change = -0.000153 Ha Actual energy change = -0.000197 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.209713 10.413973 9.397046 2 S 7.178116 11.283644 11.410315 3 Au 8.865821 11.016898 4.610315 4 S 7.598603 11.130518 2.529017 5 Au 9.577866 12.789923 7.057214 6 Au 11.679224 14.088160 8.508647 7 Au 7.365478 13.486996 5.365544 8 Au 7.702841 8.191741 6.920937 9 Au 5.560578 9.398788 8.398780 10 Au 8.276936 5.818084 5.448326 11 Au 12.358478 11.816037 7.116209 12 Au 14.231155 10.528656 8.613200 13 Au 11.776746 14.039180 5.668912 14 Au 14.403892 10.434654 5.765581 15 Au 7.161506 11.096908 6.862681 16 S 4.030292 8.216849 9.831927 17 S 16.275089 9.658207 4.458839 18 Au 12.571469 8.766524 7.136133 19 Au 10.937596 11.001781 9.446745 20 S 11.842391 12.001358 11.457110 21 Au 11.622973 10.444434 4.755421 22 S 12.452100 11.524478 2.722525 23 Au 12.602502 6.328841 8.573903 24 S 11.586579 16.178363 4.571957 25 S 11.106670 16.097486 9.688777 26 Au 10.408851 6.847259 6.989278 27 S 14.528490 5.438656 9.718294 28 Au 12.772334 6.283440 5.739996 29 S 14.716611 5.234996 4.776085 30 S 16.242054 9.815995 9.722181 31 Au 8.291482 5.770819 8.290231 32 S 6.645906 4.352980 9.326037 33 S 6.770440 4.678764 3.950221 34 S 6.996365 15.426009 3.966368 35 Au 10.001029 8.312832 9.417687 36 S 10.004329 6.823606 11.332269 37 Au 9.729326 8.332044 4.664105 38 S 10.390983 7.204282 2.603573 39 Au 7.050307 13.490988 8.162040 40 Au 5.537634 9.396582 5.553652 41 S 3.729820 8.215210 4.481111 42 S 6.484584 15.694239 8.955619 43 Au 5.364144 6.302292 9.565878 44 Au 5.259115 6.462813 4.194094 45 Au 8.793880 15.861523 9.367353 46 Au 9.290397 15.787009 4.311197 47 Au 15.334267 7.651841 9.765839 48 Au 15.457821 7.461630 4.597594 49 Au 10.762577 5.191638 3.760869 50 S 11.112422 3.003213 4.553625 51 Au 10.879313 3.073280 6.876494 52 Au 10.551614 4.875710 10.132197 53 S 10.772809 2.730779 9.188083 54 Au 13.911586 12.888523 3.969381 55 S 15.757733 13.994564 4.932882 56 Au 15.521097 13.856098 7.260103 57 Au 13.699376 12.954801 10.391458 58 S 15.659817 13.972839 9.598975 59 Au 5.616787 11.736850 3.644524 60 S 3.504160 12.417738 4.436152 61 Au 3.638103 12.482725 6.773309 62 Au 5.351664 11.983607 10.105259 63 S 3.365322 12.733240 9.082060 64 Au 9.974609 9.923576 7.028205 65 C 3.421937 8.875145 2.794974 66 C 7.415264 4.907630 2.243832 67 C 4.383707 8.738369 11.558993 68 C 7.146635 3.929911 11.043437 69 C 2.094093 11.487205 9.533389 70 C 3.370298 14.187027 3.960426 71 C 7.355763 9.386911 2.006787 72 C 8.174095 12.773862 11.802088 73 C 5.679887 15.628794 10.605086 74 C 11.357898 15.791641 11.483176 75 C 12.208081 16.106318 2.842896 76 C 6.919572 14.854777 2.220055 77 C 11.071387 12.562565 2.111294 78 C 15.503519 15.788257 4.637817 79 C 15.397196 15.760180 9.944898 80 C 12.503292 10.612074 12.447253 81 C 16.267550 10.374014 11.471520 82 C 14.178929 5.016373 11.476282 83 C 14.383238 4.691429 3.053220 84 C 15.974880 10.123797 2.707043 85 C 12.054959 7.849387 2.175697 86 C 9.656660 2.050394 3.966686 87 C 12.468638 2.165101 9.608895 88 C 11.481715 7.207482 12.340712 89 H 2.903057 8.100611 2.215937 90 H 4.352009 9.161885 2.294137 91 H 2.779623 9.757618 2.907202 92 H 6.634171 4.579636 1.546285 93 H 8.308572 4.279780 2.132158 94 H 7.683387 5.951469 2.049904 95 H 5.459790 8.752749 11.761347 96 H 3.882342 8.030750 12.231775 97 H 3.971796 9.746625 11.696079 98 H 7.921858 3.156245 10.976821 99 H 6.262224 3.530733 11.556021 100 H 7.535069 4.800147 11.581687 101 H 1.954870 11.532671 10.620972 102 H 2.395694 10.477401 9.232155 103 H 1.160949 11.770200 9.029850 104 H 2.438112 14.574523 4.391155 105 H 3.320207 14.236741 2.865400 106 H 4.224229 14.766289 4.330314 107 H 7.007202 8.765151 2.840234 108 H 8.321098 9.007585 1.649005 109 H 6.623441 9.381902 1.189384 110 H 8.379101 13.373725 10.906029 111 H 9.124493 12.428060 12.227564 112 H 7.626530 13.369379 12.544625 113 H 6.150507 14.888342 11.259259 114 H 4.628979 15.358503 10.441949 115 H 5.746932 16.628457 11.053653 116 H 10.920884 16.634668 12.033804 117 H 12.440135 15.747895 11.660662 118 H 10.900294 14.849658 11.803072 119 H 11.895518 17.030391 2.339371 120 H 11.816364 15.238011 2.307747 121 H 13.301922 16.052292 2.876425 122 H 5.949900 14.364270 2.067461 123 H 7.720109 14.143736 1.991347 124 H 6.999708 15.738827 1.573929 125 H 11.469717 13.217441 1.325892 126 H 10.618821 13.151740 2.917927 127 H 10.315405 11.891338 1.685353 128 H 15.540992 15.959160 3.554684 129 H 16.331855 16.322116 5.120826 130 H 14.547288 16.128826 5.050458 131 H 14.455394 16.113341 9.510570 132 H 16.243019 16.310551 9.514041 133 H 15.387522 15.892758 11.034364 134 H 11.644120 10.142834 12.940486 135 H 13.189593 11.013087 13.203287 136 H 13.011182 9.879833 11.810680 137 H 16.482978 11.450015 11.466003 138 H 17.074473 9.832823 11.981802 139 H 15.315076 10.191797 11.975843 140 H 13.230698 4.466092 11.524605 141 H 14.118879 5.910544 12.102757 142 H 15.004490 4.381487 11.823021 143 H 13.844335 3.737658 3.112327 144 H 15.348938 4.547554 2.552090 145 H 13.778106 5.420904 2.506361 146 H 16.143084 11.204596 2.620788 147 H 14.954212 9.885035 2.390830 148 H 16.700649 9.580099 2.088393 149 H 12.711048 7.882871 3.054202 150 H 11.928599 8.862917 1.776258 151 H 12.480526 7.193902 1.404938 152 H 8.717505 2.501484 4.306107 153 H 9.749524 1.030563 4.360053 154 H 9.694937 2.026584 2.870358 155 H 13.225902 2.880237 9.268218 156 H 12.622859 1.195005 9.120153 157 H 12.520585 2.040059 10.697951 158 H 12.337694 7.472417 11.711155 159 H 11.715244 6.333723 12.960762 160 H 11.212572 8.049532 12.988244 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.487E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.048349 Norm of Displacement of Cartesian Coordinates: 0.149031 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 112 -18979.0007152 -0.0001971 0.000884 0.050537 Step 112 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.197149E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.884216E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.505375E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601092Ha -20.4186816Ha 1.49E-02 51.0m 1 Ef -18978.594097Ha -20.4116874Ha 1.16E-02 51.0m 2 Ef -18978.602064Ha -20.4196542Ha 2.53E-03 51.0m 3 Ef -18978.601363Ha -20.4189531Ha 1.23E-03 51.0m 4 Ef -18978.601259Ha -20.4188487Ha 8.54E-04 51.0m 5 Ef -18978.601220Ha -20.4188095Ha 5.86E-04 51.1m 6 Ef -18978.601217Ha -20.4188065Ha 8.96E-05 51.1m 7 Ef -18978.601236Ha -20.4188258Ha 3.94E-05 51.1m 8 Ef -18978.601240Ha -20.4188300Ha 1.81E-05 51.1m 9 Ef -18978.601241Ha -20.4188313Ha 1.09E-05 51.1m 10 Ef -18978.601243Ha -20.4188325Ha 6.12E-06 51.2m 11 Ef -18978.601244Ha -20.4188337Ha 2.22E-06 51.2m 12 Ef -18978.601244Ha -20.4188343Ha 9.46E-07 51.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17228Ha -4.688eV Energy of Lowest Unoccupied Molecular Orbital: -0.12039Ha -3.276eV 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 15.512562 19.678022 17.757739 -0.000025 0.000324 -0.000024 df S 13.559386 21.316057 21.559514 -0.000013 0.000156 0.000316 df Au 16.754002 20.818837 8.711739 -0.000107 -0.000314 -0.000107 df S 14.355842 21.019777 4.778950 0.000112 0.000047 0.000141 df Au 18.102140 24.169433 13.333360 -0.001133 -0.000252 0.002641 df Au 22.071597 26.624477 16.077477 0.002958 0.001856 0.001634 df Au 13.920309 25.482514 10.135738 -0.000108 0.002510 -0.000219 df Au 14.555850 15.480979 13.078779 0.000143 -0.000911 0.000155 df Au 10.506533 17.758301 15.870955 -0.003159 -0.002225 0.000242 df Au 15.640609 10.997363 10.293606 -0.003413 -0.002530 0.000025 df Au 23.354822 22.329985 13.449147 -0.001814 0.000194 0.000190 df Au 26.891840 19.898423 16.280272 -0.000182 0.000154 -0.000599 df Au 22.259351 26.531080 10.713659 0.001261 -0.002703 -0.001179 df Au 27.220331 19.721963 10.898812 0.000553 -0.000806 0.000390 df Au 13.533801 20.970659 12.970776 -0.000719 -0.000915 -0.000008 df S 7.616985 15.527192 18.580925 -0.000012 -0.000056 0.000094 df S 30.759096 18.254017 8.435600 0.000136 -0.000033 -0.000422 df Au 23.757700 16.565616 13.486186 -0.000937 0.001033 0.001397 df Au 20.667821 20.789810 17.854440 -0.000489 0.000566 -0.000666 df S 22.375520 22.676965 21.654287 0.000621 -0.001040 0.000014 df Au 21.962497 19.735977 8.986215 0.000261 -0.000029 0.000471 df S 23.525135 21.778403 5.145551 -0.000096 0.000054 -0.000237 df Au 23.815955 11.959609 16.203158 0.001468 -0.000099 -0.000764 df S 21.904197 30.573175 8.638882 -0.000657 0.000076 0.000527 df S 20.989705 30.422705 18.305615 -0.001837 -0.000211 -0.001206 df Au 19.673412 12.939960 13.203859 -0.001383 -0.000443 0.001887 df S 27.454951 10.280238 18.368320 0.000095 -0.000765 -0.000500 df Au 24.139021 11.874953 10.845883 -0.000972 0.000335 -0.000565 df S 27.812386 9.894248 9.025072 0.000326 -0.000078 -0.000188 df S 30.692413 18.551202 18.375733 0.000567 0.000377 -0.000653 df Au 15.670871 10.904965 15.662583 0.002983 0.002473 -0.000130 df S 12.559817 8.224933 17.619617 0.000222 0.000017 0.000194 df S 12.790529 8.849010 7.461549 0.000230 0.000102 0.000199 df S 13.228350 29.147957 7.494136 0.000037 0.000093 -0.000132 df Au 18.898686 15.708082 17.796254 -0.002933 0.000434 0.000415 df S 18.904689 12.892522 21.412270 0.001596 -0.000118 -0.000011 df Au 18.385439 15.743462 8.814017 0.000214 0.000187 0.000193 df S 19.641428 13.613495 4.920758 -0.000350 0.000070 0.000060 df Au 13.324603 25.491180 15.423366 0.000388 -0.001697 0.000215 df Au 10.460860 17.756705 10.497139 0.003799 0.002643 0.000663 df S 7.041807 15.528351 8.474944 0.000293 0.000148 -0.000022 df S 12.255381 29.655527 16.922675 0.000015 -0.000268 -0.000198 df Au 10.137545 11.908401 18.075613 -0.000142 0.000018 -0.000198 df Au 9.934734 12.220164 7.924605 -0.000470 -0.000250 -0.000389 df Au 16.619340 29.973904 17.699894 -0.000106 0.000566 0.000394 df Au 17.563780 29.829210 8.153294 0.000008 0.000036 0.000028 df Au 28.960518 14.468662 18.480528 -0.000853 0.000226 0.000817 df Au 29.216341 14.101555 8.693989 -0.000264 0.000185 0.000642 df Au 20.339433 9.810496 7.106120 0.000500 0.000004 -0.000060 df S 20.997554 5.675742 8.604213 -0.000220 -0.000102 0.000093 df Au 20.559524 5.807880 12.994271 -0.000006 -0.000012 0.000078 df Au 19.940133 9.212565 19.145538 0.000131 0.000013 0.000105 df S 20.360402 5.160416 17.362410 -0.000130 0.000092 -0.000023 df Au 26.290059 24.353944 7.497976 -0.000003 0.000030 -0.000079 df S 29.779460 26.444892 9.317751 -0.000233 0.000179 0.000088 df Au 29.327681 26.184454 13.714638 0.000366 -0.000588 -0.000117 df Au 25.884362 24.480001 19.638049 -0.000788 0.001551 0.000043 df S 29.586584 26.405704 18.134776 0.000308 -0.000574 0.000094 df Au 10.613874 22.174635 6.885120 0.000117 0.000293 0.000067 df S 6.625385 23.469505 8.382023 -0.000139 -0.000210 -0.000076 df Au 6.872686 23.592969 12.797371 0.000031 0.000055 0.000074 df Au 10.109939 22.644028 19.092393 -0.000085 -0.000350 -0.000020 df S 6.357436 24.065352 17.160093 -0.000005 0.000061 -0.000006 df Au 18.848574 18.752476 13.282313 0.003819 0.000259 -0.006377 df C 6.451147 16.779833 5.291834 0.000031 -0.000065 0.000018 df C 14.010356 9.280240 4.237328 -0.000020 0.000003 -0.000038 df C 8.285249 16.510954 21.844708 0.000030 -0.000007 -0.000017 df C 13.506515 7.422953 20.864077 0.000043 0.000037 -0.000010 df C 3.955400 21.710199 18.013103 0.000078 -0.000048 0.000012 df C 6.373999 26.811165 7.477588 -0.000017 0.000039 -0.000044 df C 13.893166 17.722548 3.802253 0.000008 -0.000012 -0.000038 df C 15.441653 24.130815 22.306126 0.000023 -0.000039 0.000022 df C 10.736781 29.530558 20.040711 0.000050 0.000016 -0.000019 df C 21.465637 29.846783 21.696700 0.000043 0.000048 -0.000041 df C 23.071163 30.435686 5.368904 -0.000117 -0.000125 -0.000047 df C 13.090965 28.065600 4.194613 -0.000014 -0.000041 0.000038 df C 20.917234 23.742871 3.994658 0.000194 0.000011 0.000035 df C 29.297753 29.834171 8.759339 -0.000037 -0.000024 0.000066 df C 29.093525 29.782562 18.791709 0.000143 0.000032 -0.000018 df C 23.626618 20.051263 23.523500 -0.000001 0.000099 0.000052 df C 30.756057 19.636921 21.672214 -0.000237 -0.000489 0.000278 df C 26.781591 9.458413 21.683209 0.000272 0.000595 0.000258 df C 27.182589 8.871678 5.767975 -0.000125 0.000029 0.000045 df C 30.193632 19.132603 5.124049 -0.000022 -0.000001 0.000018 df C 22.785571 14.833646 4.113573 0.000040 0.000062 0.000035 df C 18.245416 3.876264 7.496899 0.000069 -0.000017 -0.000033 df C 23.565899 4.090840 18.153327 -0.000052 0.000090 0.000013 df C 21.694196 13.617646 23.321446 0.000051 -0.000019 -0.000020 df H 5.468766 15.317258 4.197812 -0.000006 -0.000015 -0.000018 df H 8.206051 17.324547 4.341946 -0.000022 -0.000013 -0.000008 df H 5.237068 18.446309 5.510484 -0.000039 0.000033 -0.000001 df H 12.533571 8.662714 2.918891 -0.000012 -0.000032 0.000024 df H 15.696391 8.090774 4.026536 0.000026 -0.000002 0.000031 df H 14.520037 11.252095 3.871237 -0.000033 -0.000029 0.000019 df H 10.318694 16.537805 22.227327 0.000010 0.000003 0.000017 df H 7.337552 15.173171 23.115319 0.000009 0.000015 0.000020 df H 7.506936 18.416207 22.104793 0.000009 0.000031 0.000002 df H 14.971596 5.961213 20.736996 0.000013 -0.000012 0.000010 df H 11.835525 6.667535 21.832396 0.000020 0.000023 0.000030 df H 14.240244 9.066752 21.882599 0.000018 0.000010 -0.000015 df H 3.692494 21.796169 20.068346 -0.000012 -0.000049 -0.000043 df H 4.525649 19.802105 17.443662 0.000006 -0.000055 -0.000079 df H 2.191725 22.244742 17.061901 -0.000053 -0.000027 -0.000035 df H 4.612526 27.545449 8.290037 0.000014 0.000029 0.000006 df H 6.279682 26.901559 5.408134 -0.000017 0.000033 0.000053 df H 7.987994 27.906406 8.174918 0.000051 0.000048 0.000049 df H 13.234766 16.552119 5.380879 -0.000015 0.000010 -0.000013 df H 15.715977 17.002468 3.125823 -0.000013 0.000002 0.000007 df H 12.507477 17.710194 2.259180 -0.000032 0.000040 -0.000030 df H 15.831007 25.266411 20.614678 -0.000013 0.000026 0.000011 df H 17.236698 23.475939 23.111176 -0.000040 0.000009 0.000021 df H 14.405518 25.254251 23.709866 -0.000011 0.000014 0.000041 df H 11.627094 28.130985 21.275829 0.000010 0.000021 0.000029 df H 8.750648 29.019814 19.733526 -0.000039 -0.000024 -0.000007 df H 10.863831 31.419360 20.888997 -0.000021 0.000020 0.000000 df H 20.638611 31.439665 22.736592 -0.000015 0.000021 -0.000017 df H 23.510811 29.765515 22.032069 -0.000027 -0.000007 -0.000028 df H 20.601819 28.066478 22.302047 -0.000017 0.000032 0.000001 df H 22.479331 32.182158 4.418500 -0.000050 0.000012 -0.000045 df H 22.327791 28.795165 4.359665 0.000001 0.000088 0.000039 df H 25.138405 30.332795 5.427612 0.000012 -0.000014 -0.000023 df H 11.259120 27.138387 3.903419 -0.000012 -0.000030 0.000002 df H 14.604571 26.721394 3.766970 -0.000059 -0.000024 -0.000000 df H 13.245282 29.734781 2.971938 -0.000031 -0.000026 -0.000024 df H 21.670159 24.980897 2.510919 -0.000006 -0.000039 -0.000022 df H 20.063403 24.855514 5.520388 -0.000042 0.000093 0.000032 df H 19.487097 22.476542 3.188813 -0.000081 -0.000041 -0.000007 df H 29.370778 30.156933 6.712556 -0.000010 -0.000005 0.000043 df H 30.861516 30.843978 9.673730 0.000056 -0.000069 0.000038 df H 27.489441 30.476772 9.536947 0.000042 0.000007 0.000052 df H 27.314838 30.452771 17.970907 0.000037 -0.000040 0.000116 df H 30.693771 30.821694 17.980082 0.000064 -0.000079 0.000030 df H 29.074622 30.030263 20.850864 0.000169 -0.000061 0.000035 df H 22.004104 19.163323 24.456503 0.000004 0.000004 -0.000017 df H 24.923611 20.809229 24.952005 -0.000044 -0.000035 -0.000006 df H 24.586383 18.667957 22.319836 -0.000066 0.000009 -0.000037 df H 31.174156 21.667943 21.644955 -0.000062 0.000061 -0.000039 df H 32.278086 18.613810 22.640489 0.000011 0.000051 -0.000036 df H 28.956981 19.310243 22.632692 0.000047 0.000082 -0.000013 df H 24.994043 8.410641 21.763113 0.000017 -0.000063 -0.000006 df H 26.656789 11.141526 22.875114 -0.000088 -0.000034 -0.000004 df H 28.344365 8.262013 22.338443 0.000026 0.000021 -0.000032 df H 26.162877 7.069929 5.877200 0.000039 -0.000012 0.000008 df H 29.007645 8.599034 4.821375 0.000048 0.000012 -0.000034 df H 26.041089 10.252503 4.735489 0.000032 0.000012 -0.000032 df H 30.509759 21.175279 4.960858 -0.000012 0.000016 -0.000033 df H 28.265523 18.679510 4.525627 -0.000012 0.000003 -0.000020 df H 31.566616 18.106071 3.955920 -0.000024 -0.000005 -0.000029 df H 24.024755 14.897445 5.774161 -0.000008 0.000016 0.000012 df H 22.545994 16.748755 3.358514 -0.000013 0.000029 0.000015 df H 23.590763 13.595390 2.657239 0.000022 0.000036 0.000008 df H 16.471201 4.730264 8.137817 0.000041 -0.000012 -0.000016 df H 18.419765 1.949497 8.241669 0.000044 0.000011 -0.000058 df H 18.317547 3.829577 5.425167 0.000057 0.000032 -0.000044 df H 24.996358 5.442212 17.508171 -0.000033 -0.000065 0.000067 df H 23.856208 2.257964 17.228721 -0.000024 -0.000079 -0.000007 df H 23.666761 3.853736 20.211100 -0.000003 0.000001 0.000024 df H 23.313017 14.119393 22.133878 -0.000020 -0.000040 0.000027 df H 22.134200 11.965818 24.492690 -0.000006 0.000024 -0.000019 df H 21.183926 15.208092 24.545555 -0.000014 -0.000011 0.000004 df binding energy -20.8183863Ha -566.49736eV -13063.996kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1324893Ha Electrostatic = 5.0694295Ha Exchange-correlation = 7.3383032Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995521Ha ===================== Total DFT-D energy = -18979.0007964Ha Total Energy Binding E Time Iter Ef -18979.000796Ha -20.8183863Ha 51.3m 14 Df binding energy extrapolated to T=0K -20.8183863 Ha -566.49736 eV Evaluating last optimization step: Predicted energy change = -0.487E-04 Ha Actual energy change = -0.812E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.208894 10.413161 9.396991 2 S 7.175318 11.279971 11.408803 3 Au 8.865836 11.016854 4.610054 4 S 7.596784 11.123187 2.528911 5 Au 9.579240 12.789913 7.055710 6 Au 11.679786 14.089066 8.507834 7 Au 7.366311 13.484766 5.363601 8 Au 7.702624 8.192181 6.920992 9 Au 5.559818 9.397288 8.398548 10 Au 8.276654 5.819554 5.447142 11 Au 12.358840 11.816519 7.116982 12 Au 14.230549 10.529792 8.615149 13 Au 11.779141 14.039643 5.669424 14 Au 14.404379 10.436414 5.767403 15 Au 7.161779 11.097195 6.863839 16 S 4.030735 8.216636 9.832602 17 S 16.277012 9.659610 4.463927 18 Au 12.572034 8.766147 7.136582 19 Au 10.936940 11.001493 9.448163 20 S 11.840615 12.000133 11.458955 21 Au 11.622053 10.443829 4.755300 22 S 12.448965 11.524635 2.722908 23 Au 12.602861 6.328753 8.574342 24 S 11.591202 16.178627 4.571499 25 S 11.107273 16.099002 9.686915 26 Au 10.410721 6.847532 6.987181 27 S 14.528534 5.440068 9.720096 28 Au 12.773820 6.283954 5.739394 29 S 14.717681 5.235811 4.775863 30 S 16.241726 9.816873 9.724019 31 Au 8.292668 5.770659 8.288282 32 S 6.646369 4.352447 9.323900 33 S 6.768456 4.682695 3.948482 34 S 7.000142 15.424435 3.965726 35 Au 10.000754 8.312359 9.417372 36 S 10.003931 6.822429 11.330885 37 Au 9.729156 8.331081 4.664177 38 S 10.393796 7.203951 2.603953 39 Au 7.051076 13.489352 8.161694 40 Au 5.535648 9.396444 5.554847 41 S 3.726364 8.217249 4.484747 42 S 6.485268 15.693029 8.955094 43 Au 5.364558 6.301654 9.565203 44 Au 5.257235 6.466632 4.193520 45 Au 8.794576 15.861507 9.366381 46 Au 9.294352 15.784938 4.314537 47 Au 15.325246 7.656486 9.779474 48 Au 15.460622 7.462222 4.600661 49 Au 10.763164 5.191491 3.760397 50 S 11.111427 3.003473 4.553154 51 Au 10.879632 3.073398 6.876272 52 Au 10.551864 4.875079 10.131382 53 S 10.774261 2.730775 9.187792 54 Au 13.912100 12.887552 3.967758 55 S 15.758612 13.994034 4.930741 56 Au 15.519540 13.856216 7.257474 57 Au 13.697414 12.954259 10.392008 58 S 15.656546 13.973297 9.596510 59 Au 5.616620 11.734311 3.643448 60 S 3.506003 12.419527 4.435576 61 Au 3.636869 12.484862 6.772077 62 Au 5.349949 11.982704 10.103259 63 S 3.364210 12.734836 9.080730 64 Au 9.974236 9.923383 7.028697 65 C 3.413800 8.879505 2.800318 66 C 7.413961 4.910891 2.242298 67 C 4.384365 8.737221 11.559722 68 C 7.147340 3.928058 11.040794 69 C 2.093107 11.488542 9.532124 70 C 3.372975 14.187858 3.956969 71 C 7.351947 9.378368 2.012065 72 C 8.171371 12.769477 11.803894 73 C 5.681660 15.626898 10.605088 74 C 11.359126 15.794237 11.481399 75 C 12.208733 16.105872 2.841102 76 C 6.927440 14.851676 2.219694 77 C 11.068923 12.564186 2.113882 78 C 15.503703 15.787563 4.635243 79 C 15.395630 15.760253 9.944144 80 C 12.502668 10.610671 12.448100 81 C 16.275404 10.391411 11.468442 82 C 14.172208 5.005177 11.474260 83 C 14.384407 4.694690 3.052281 84 C 15.977782 10.124538 2.711530 85 C 12.057605 7.849627 2.176809 86 C 9.655058 2.051231 3.967188 87 C 12.470537 2.164779 9.606327 88 C 11.480074 7.206148 12.341178 89 H 2.893946 8.105544 2.221387 90 H 4.342455 9.167756 2.297659 91 H 2.771337 9.761366 2.916023 92 H 6.632480 4.584111 1.544611 93 H 8.306173 4.281453 2.130751 94 H 7.683672 5.954352 2.048570 95 H 5.460418 8.751430 11.762195 96 H 3.882866 8.029296 12.232100 97 H 3.972500 9.745437 11.697353 98 H 7.922627 3.154538 10.973546 99 H 6.263090 3.528307 11.553207 100 H 7.535613 4.797919 11.579773 101 H 1.953984 11.534036 10.619712 102 H 2.394870 10.478823 9.230789 103 H 1.159811 11.771410 9.028769 104 H 2.440844 14.576424 4.386899 105 H 3.323064 14.235692 2.861861 106 H 4.227065 14.767434 4.325980 107 H 7.003536 8.759004 2.847439 108 H 8.316537 8.997319 1.654114 109 H 6.618672 9.371831 1.195507 110 H 8.377408 13.370409 10.908818 111 H 9.121268 12.422932 12.229908 112 H 7.623072 13.363974 12.546721 113 H 6.152793 14.886276 11.258684 114 H 4.630644 15.356624 10.442532 115 H 5.748892 16.626409 11.053981 116 H 10.921483 16.637154 12.031686 117 H 12.441385 15.751232 11.658869 118 H 10.902013 14.852141 11.801735 119 H 11.895550 17.030064 2.338169 120 H 11.815358 15.237745 2.307035 121 H 13.302671 16.051424 2.872169 122 H 5.958070 14.361016 2.065601 123 H 7.728406 14.140353 1.993394 124 H 7.009101 15.734968 1.572682 125 H 11.467354 13.219321 1.328721 126 H 10.617096 13.152971 2.921263 127 H 10.312128 11.894074 1.687447 128 H 15.542346 15.958362 3.552132 129 H 16.331211 16.321930 5.119117 130 H 14.546786 16.127613 5.046735 131 H 14.454390 16.114912 9.509794 132 H 16.242444 16.310138 9.514649 133 H 15.385627 15.891331 11.033802 134 H 11.644071 10.140794 12.941824 135 H 13.189007 11.011770 13.204032 136 H 13.010553 9.878657 11.811149 137 H 16.496653 11.466182 11.454017 138 H 17.080828 9.850004 11.980831 139 H 15.323374 10.218540 11.976705 140 H 13.226278 4.450719 11.516543 141 H 14.106165 5.895842 12.104989 142 H 14.999192 4.372069 11.820995 143 H 13.844798 3.741246 3.110080 144 H 15.350185 4.550413 2.551362 145 H 13.780351 5.425391 2.505913 146 H 16.145069 11.205475 2.625173 147 H 14.957470 9.884771 2.394859 148 H 16.704334 9.581320 2.093383 149 H 12.713353 7.883388 3.055554 150 H 11.930826 8.863059 1.777249 151 H 12.483694 7.194371 1.406150 152 H 8.716184 2.503148 4.306347 153 H 9.747320 1.031630 4.361303 154 H 9.693228 2.026525 2.870875 155 H 13.227503 2.879895 9.264925 156 H 12.624162 1.194863 9.117046 157 H 12.523910 2.039309 10.695254 158 H 12.336717 7.471661 11.712744 159 H 11.712914 6.332038 12.960973 160 H 11.210051 8.047776 12.988948 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.800E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.089455 Norm of Displacement of Cartesian Coordinates: 0.261510 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 113 -18979.0007964 -0.0000812 0.000662 0.083531 Step 113 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.812420E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.661624E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.835306E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600900Ha -20.4184902Ha 1.49E-02 51.4m 1 Ef -18978.594091Ha -20.4116807Ha 1.16E-02 51.4m 2 Ef -18978.602060Ha -20.4196498Ha 2.54E-03 51.4m 3 Ef -18978.601352Ha -20.4189420Ha 1.23E-03 51.4m 4 Ef -18978.601246Ha -20.4188364Ha 8.53E-04 51.4m 5 Ef -18978.601206Ha -20.4187956Ha 5.71E-04 51.5m 6 Ef -18978.601204Ha -20.4187944Ha 8.98E-05 51.5m 7 Ef -18978.601223Ha -20.4188134Ha 3.97E-05 51.5m 8 Ef -18978.601228Ha -20.4188179Ha 1.83E-05 51.5m 9 Ef -18978.601229Ha -20.4188192Ha 1.09E-05 51.5m 10 Ef -18978.601230Ha -20.4188202Ha 6.51E-06 51.6m 11 Ef -18978.601232Ha -20.4188215Ha 2.31E-06 51.6m 12 Ef -18978.601232Ha -20.4188220Ha 9.83E-07 51.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17217Ha -4.685eV Energy of Lowest Unoccupied Molecular Orbital: -0.12036Ha -3.275eV 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 15.509661 19.674607 17.757772 -0.000250 0.000484 0.000041 df S 13.550620 21.303852 21.554535 0.000082 -0.000037 0.000138 df Au 16.753469 20.818434 8.711053 0.000027 -0.000115 -0.000195 df S 14.348495 20.993178 4.778594 0.000009 -0.000002 0.000240 df Au 18.107065 24.169230 13.327603 -0.001098 -0.000272 0.002606 df Au 22.072713 26.627543 16.075755 0.003036 0.001783 0.001532 df Au 13.922220 25.474561 10.130467 -0.000049 0.002475 -0.000370 df Au 14.555225 15.482496 13.079184 0.000149 -0.000935 0.000233 df Au 10.503287 17.752319 15.869826 -0.003318 -0.002419 0.000210 df Au 15.640771 11.002709 10.289444 -0.003420 -0.002465 0.000067 df Au 23.355757 22.331729 13.452666 -0.001708 0.000486 0.000260 df Au 26.888029 19.902255 16.289709 -0.000248 0.000332 -0.000437 df Au 22.267924 26.533165 10.715900 0.001312 -0.002746 -0.001030 df Au 27.222166 19.727611 10.904730 0.000748 -0.000779 0.000241 df Au 13.534659 20.971020 12.974855 -0.000512 -0.000259 0.000513 df S 7.617486 15.525381 18.582802 0.000135 0.000170 0.000089 df S 30.765783 18.257049 8.453090 0.000115 0.000071 -0.000266 df Au 23.759951 16.563923 13.488384 -0.001005 0.000697 0.001439 df Au 20.665721 20.788569 17.859786 -0.000419 0.000667 -0.000448 df S 22.371231 22.673808 21.659664 0.000389 -0.001093 0.000050 df Au 21.960117 19.734206 8.986742 0.000148 -0.000032 0.000117 df S 23.515670 21.779795 5.148417 -0.000428 -0.000004 -0.000205 df Au 23.816915 11.960314 16.207176 0.001456 -0.000097 -0.000524 df S 21.921529 30.574816 8.637610 -0.000433 0.000097 0.000468 df S 20.990360 30.427278 18.300817 -0.001872 -0.000205 -0.001235 df Au 19.680911 12.940870 13.196660 -0.001023 -0.000322 0.001494 df S 27.453374 10.286056 18.379241 0.000289 -0.000498 -0.000545 df Au 24.145126 11.876158 10.844684 -0.000997 0.000362 -0.000666 df S 27.816818 9.895432 9.025788 0.000216 -0.000020 -0.000148 df S 30.689975 18.557014 18.386057 0.000491 -0.000018 -0.000488 df Au 15.676064 10.904659 15.656054 0.002958 0.002514 -0.000190 df S 12.562381 8.223807 17.612730 0.000165 -0.000086 0.000278 df S 12.785278 8.862649 7.455454 0.000164 0.000094 0.000154 df S 13.241990 29.143382 7.494387 -0.000201 0.000106 -0.000120 df Au 18.897816 15.705634 17.795070 -0.002928 0.000450 0.000545 df S 18.903321 12.886310 21.406364 0.001679 -0.000221 -0.000165 df Au 18.384305 15.740721 8.813967 0.000169 -0.000025 0.000246 df S 19.650460 13.613719 4.921122 -0.000190 -0.000137 0.000216 df Au 13.326803 25.484883 15.421271 0.000404 -0.002153 0.000059 df Au 10.453488 17.755388 10.501562 0.003408 0.002335 0.000468 df S 7.029347 15.533475 8.488035 0.000421 0.000299 0.000077 df S 12.257044 29.650778 16.919091 -0.000037 -0.000175 -0.000212 df Au 10.139479 11.906452 18.073030 -0.000108 -0.000059 -0.000222 df Au 9.928340 12.231891 7.923727 -0.000410 -0.000222 -0.000378 df Au 16.620600 29.973136 17.696533 -0.000076 0.000576 0.000431 df Au 17.578591 29.823998 8.163035 0.000045 -0.000035 0.000160 df Au 28.951955 14.477388 18.515334 -0.000803 0.000142 0.000455 df Au 29.225540 14.102170 8.704834 -0.000250 0.000097 0.000655 df Au 20.341328 9.811365 7.103662 0.000436 0.000045 -0.000128 df S 20.994456 5.677347 8.600019 -0.000252 0.000052 -0.000044 df Au 20.561733 5.807783 12.990765 -0.000016 -0.000031 0.000131 df Au 19.941285 9.207553 19.141278 0.000035 0.000014 0.000066 df S 20.367712 5.157636 17.358472 -0.000066 0.000296 0.000090 df Au 26.290838 24.353292 7.494398 0.000081 0.000087 -0.000025 df S 29.783089 26.445464 9.309881 -0.000209 0.000200 0.000166 df Au 29.325388 26.187419 13.705730 0.000391 -0.000593 -0.000227 df Au 25.878084 24.477287 19.635990 -0.000625 0.001369 -0.000011 df S 29.576987 26.406619 18.126442 0.000237 -0.000389 0.000082 df Au 10.612063 22.165226 6.881074 0.000068 0.000141 -0.000052 df S 6.630604 23.475716 8.379477 0.000079 -0.000057 0.000169 df Au 6.869361 23.599814 12.792828 -0.000085 -0.000010 -0.000065 df Au 10.104388 22.641316 19.086574 -0.000130 -0.000336 -0.000058 df S 6.354460 24.070868 17.155348 0.000026 0.000157 -0.000072 df Au 18.847223 18.751713 13.284592 0.003599 0.000231 -0.006378 df C 6.421954 16.791985 5.310784 -0.000046 -0.000043 -0.000019 df C 14.007319 9.294088 4.232226 0.000018 -0.000022 -0.000031 df C 8.285375 16.507636 21.846624 0.000031 -0.000016 -0.000055 df C 13.507973 7.417915 20.856312 0.000035 0.000014 -0.000051 df C 3.952215 21.715440 18.008492 0.000072 -0.000100 0.000005 df C 6.382815 26.814380 7.465998 -0.000002 -0.000004 -0.000036 df C 13.878351 17.691836 3.820762 0.000010 -0.000003 -0.000021 df C 15.431842 24.117508 22.310053 0.000028 -0.000004 0.000033 df C 10.740070 29.524822 20.037941 0.000061 -0.000033 0.000005 df C 21.467612 29.853260 21.692103 0.000070 0.000076 -0.000051 df C 23.077549 30.434272 5.363975 -0.000124 -0.000087 -0.000042 df C 13.114678 28.058738 4.195007 0.000044 -0.000034 0.000047 df C 20.906066 23.745688 4.006150 0.000246 -0.000047 0.000160 df C 29.299506 29.834146 8.749105 -0.000031 -0.000014 0.000084 df C 29.089488 29.782214 18.788764 0.000138 -0.000039 -0.000033 df C 23.628746 20.047457 23.524084 0.000005 0.000157 0.000024 df C 30.782133 19.695580 21.664800 -0.000074 0.000061 0.000230 df C 26.755026 9.422985 21.679522 -0.000240 0.000059 0.000285 df C 27.187220 8.880223 5.766511 -0.000150 0.000059 0.000065 df C 30.205079 19.134090 5.139593 -0.000015 0.000008 -0.000058 df C 22.794411 14.834870 4.116635 0.000010 0.000044 0.000010 df C 18.238832 3.880404 7.498171 0.000122 0.000010 -0.000012 df C 23.574745 4.087300 18.141971 -0.000069 -0.000006 -0.000009 df C 21.689370 13.612314 23.320330 0.000003 -0.000029 -0.000003 df H 5.436379 15.330656 4.218038 0.000001 -0.000013 0.000004 df H 8.171711 17.342007 4.354305 -0.000001 -0.000004 -0.000000 df H 5.206949 18.455914 5.541092 -0.000020 0.000014 0.000019 df H 12.529609 8.680986 2.912728 -0.000003 -0.000023 0.000025 df H 15.690109 8.100139 4.020994 0.000001 -0.000010 0.000020 df H 14.521731 11.265062 3.867822 -0.000027 -0.000011 0.000018 df H 10.318682 16.535195 22.229705 -0.000005 0.000011 0.000014 df H 7.337811 15.168729 23.116207 -0.000007 0.000012 0.000023 df H 7.506172 18.412394 22.107718 0.000013 0.000028 0.000005 df H 14.973660 5.956954 20.728188 0.000001 -0.000001 0.000014 df H 11.836866 6.660459 21.822792 0.000032 0.000033 0.000035 df H 14.240302 9.060582 21.877771 0.000012 0.000010 0.000000 df H 3.689267 21.801729 20.063723 -0.000018 -0.000043 -0.000040 df H 4.522966 19.807466 17.439428 0.000003 -0.000033 -0.000068 df H 2.188505 22.249541 17.057268 -0.000032 -0.000030 -0.000019 df H 4.621810 27.552603 8.276057 -0.000003 0.000018 0.000014 df H 6.289092 26.898836 5.396227 -0.000022 0.000024 0.000029 df H 7.997639 27.910058 8.160344 0.000014 0.000016 0.000013 df H 13.220208 16.529991 5.406073 -0.000022 0.000001 -0.000003 df H 15.698452 16.965369 3.143909 -0.000024 0.000004 -0.000009 df H 12.489483 17.674102 2.280558 -0.000024 0.000018 -0.000007 df H 15.823281 25.255985 20.621143 -0.000016 0.000007 0.000010 df H 17.225992 23.461651 23.116437 -0.000016 0.000011 0.000021 df H 14.392902 25.237644 23.714340 -0.000019 0.000000 0.000036 df H 11.630958 28.124668 21.271880 0.000009 0.000026 0.000013 df H 8.753671 29.014780 19.731663 -0.000026 -0.000009 -0.000006 df H 10.867925 31.413296 20.886824 -0.000024 0.000019 -0.000009 df H 20.638244 31.445222 22.731535 -0.000019 0.000018 -0.000024 df H 23.512868 29.774822 22.027657 -0.000025 -0.000007 -0.000021 df H 20.605818 28.072057 22.297864 -0.000028 0.000018 -0.000007 df H 22.484481 32.181017 4.414901 -0.000028 0.000013 -0.000031 df H 22.329259 28.793927 4.357967 -0.000019 0.000058 0.000012 df H 25.144892 30.329762 5.415904 0.000004 -0.000005 -0.000018 df H 11.283215 27.131986 3.899652 -0.000031 -0.000036 0.000011 df H 14.629037 26.713588 3.772881 -0.000054 -0.000023 -0.000015 df H 13.273437 29.726603 2.971047 -0.000026 -0.000025 -0.000028 df H 21.655876 24.987421 2.523864 -0.000007 -0.000044 -0.000058 df H 20.053654 24.854267 5.535539 -0.000048 0.000032 0.000016 df H 19.475459 22.480852 3.198782 -0.000076 -0.000007 -0.000016 df H 29.375439 30.155856 6.702249 -0.000001 -0.000002 0.000040 df H 30.860670 30.846386 9.665177 0.000046 -0.000044 0.000032 df H 27.489249 30.475125 9.523639 0.000014 -0.000014 0.000051 df H 27.314135 30.457967 17.965362 0.000058 -0.000054 0.000117 df H 30.694322 30.819206 17.983389 0.000093 -0.000080 0.000027 df H 29.066749 30.025199 20.848488 0.000200 -0.000080 0.000051 df H 22.009176 19.156901 24.459991 -0.000014 -0.000005 -0.000001 df H 24.927137 20.806145 24.950950 -0.000049 -0.000034 -0.000014 df H 24.588339 18.665443 22.318365 -0.000074 -0.000056 -0.000047 df H 31.214232 21.722924 21.606328 -0.000034 0.000137 0.000166 df H 32.303183 18.675959 22.638408 0.000016 0.000035 -0.000085 df H 28.986589 19.393773 22.639958 0.000095 0.000204 -0.000078 df H 24.971266 8.368272 21.736494 0.000131 -0.000092 0.000123 df H 26.616045 11.094310 22.886476 -0.000057 -0.000033 -0.000126 df H 28.318147 8.226848 22.334840 0.000068 0.000042 0.000014 df H 26.164629 7.079892 5.871855 0.000051 -0.000021 0.000005 df H 29.012151 8.606012 4.820219 0.000031 -0.000004 -0.000032 df H 26.048692 10.264939 4.736079 0.000049 0.000019 -0.000025 df H 30.518959 21.177136 4.976796 -0.000017 0.000010 -0.000022 df H 28.278233 18.678545 4.538796 -0.000030 -0.000008 -0.000015 df H 31.580952 18.108996 3.973627 -0.000024 -0.000001 -0.000025 df H 24.032396 14.899162 5.778130 -0.000006 0.000014 0.000015 df H 22.554348 16.749790 3.361238 -0.000018 0.000027 0.000007 df H 23.600946 13.597024 2.660744 0.000010 0.000045 0.000010 df H 16.466255 4.737532 8.139623 0.000030 -0.000002 -0.000011 df H 18.411462 1.954433 8.245586 0.000046 0.000001 -0.000040 df H 18.308632 3.830445 5.426478 0.000054 0.000021 -0.000023 df H 25.003960 5.439305 17.495056 -0.000019 -0.000038 0.000042 df H 23.863364 2.255588 17.214863 -0.000008 -0.000040 0.000017 df H 23.679512 3.847794 20.199229 -0.000007 0.000001 0.000025 df H 23.309667 14.116814 22.135682 0.000002 -0.000006 0.000004 df H 22.128616 11.959727 24.490852 -0.000011 0.000006 -0.000010 df H 21.176057 15.201343 24.545148 0.000009 -0.000001 0.000026 df binding energy -20.8184991Ha -566.50043eV -13064.066kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1279322Ha Electrostatic = 5.0647219Ha Exchange-correlation = 7.3384660Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996771Ha ===================== Total DFT-D energy = -18979.0009092Ha Total Energy Binding E Time Iter Ef -18979.000909Ha -20.8184991Ha 51.7m 14 Df binding energy extrapolated to T=0K -20.8184991 Ha -566.50043 eV Evaluating last optimization step: Predicted energy change = -0.800E-04 Ha Actual energy change = -0.113E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.207359 10.411354 9.397008 2 S 7.170679 11.273513 11.406169 3 Au 8.865554 11.016641 4.609691 4 S 7.592896 11.109111 2.528723 5 Au 9.581846 12.789806 7.052664 6 Au 11.680376 14.090689 8.506923 7 Au 7.367322 13.480557 5.360812 8 Au 7.702293 8.192984 6.921206 9 Au 5.558100 9.394123 8.397950 10 Au 8.276739 5.822383 5.444939 11 Au 12.359335 11.817442 7.118844 12 Au 14.228532 10.531820 8.620143 13 Au 11.783678 14.040746 5.670610 14 Au 14.405350 10.439402 5.770535 15 Au 7.162233 11.097386 6.865997 16 S 4.031000 8.215678 9.833595 17 S 16.280551 9.661214 4.473183 18 Au 12.573225 8.765251 7.137745 19 Au 10.935829 11.000837 9.450992 20 S 11.838345 11.998463 11.461800 21 Au 11.620793 10.442892 4.755579 22 S 12.443956 11.525371 2.724425 23 Au 12.603369 6.329126 8.576468 24 S 11.600373 16.179496 4.570826 25 S 11.107620 16.101422 9.684375 26 Au 10.414690 6.848013 6.983372 27 S 14.527700 5.443146 9.725875 28 Au 12.777050 6.284592 5.738759 29 S 14.720026 5.236437 4.776241 30 S 16.240435 9.819949 9.729482 31 Au 8.295416 5.770497 8.284827 32 S 6.647726 4.351851 9.320255 33 S 6.765678 4.689912 3.945256 34 S 7.007359 15.422014 3.965859 35 Au 10.000293 8.311064 9.416746 36 S 10.003207 6.819141 11.327760 37 Au 9.728555 8.329631 4.664151 38 S 10.398576 7.204070 2.604146 39 Au 7.052241 13.486019 8.160585 40 Au 5.531748 9.395747 5.557187 41 S 3.719770 8.219961 4.491675 42 S 6.486148 15.690516 8.953197 43 Au 5.365581 6.300623 9.563835 44 Au 5.253851 6.472838 4.193056 45 Au 8.795242 15.861100 9.364602 46 Au 9.302190 15.782180 4.319692 47 Au 15.320715 7.661104 9.797893 48 Au 15.465490 7.462547 4.606400 49 Au 10.764167 5.191951 3.759096 50 S 11.109788 3.004322 4.550934 51 Au 10.880800 3.073346 6.874417 52 Au 10.552474 4.872427 10.129128 53 S 10.778129 2.729303 9.185708 54 Au 13.912513 12.887207 3.965865 55 S 15.760532 13.994337 4.926577 56 Au 15.518327 13.857786 7.252760 57 Au 13.694092 12.952822 10.390918 58 S 15.651468 13.973781 9.592100 59 Au 5.615662 11.729333 3.641308 60 S 3.508765 12.422814 4.434228 61 Au 3.635109 12.488484 6.769673 62 Au 5.347012 11.981268 10.100180 63 S 3.362635 12.737755 9.078219 64 Au 9.973521 9.922979 7.029903 65 C 3.398352 8.885936 2.810346 66 C 7.412354 4.918220 2.239597 67 C 4.384431 8.735465 11.560736 68 C 7.148112 3.925392 11.036685 69 C 2.091422 11.491316 9.529684 70 C 3.377640 14.189559 3.950836 71 C 7.344107 9.362116 2.021860 72 C 8.166179 12.762435 11.805971 73 C 5.683400 15.623863 10.603622 74 C 11.360171 15.797665 11.478966 75 C 12.212113 16.105123 2.838493 76 C 6.939989 14.848045 2.219902 77 C 11.063014 12.565677 2.119963 78 C 15.504631 15.787550 4.629827 79 C 15.393494 15.760069 9.942586 80 C 12.503794 10.608658 12.448409 81 C 16.289203 10.422452 11.464519 82 C 14.158150 4.986429 11.472309 83 C 14.386857 4.699211 3.051506 84 C 15.983839 10.125325 2.719755 85 C 12.062283 7.850275 2.178430 86 C 9.651574 2.053421 3.967861 87 C 12.475218 2.162906 9.600318 88 C 11.477520 7.203326 12.340587 89 H 2.876808 8.112634 2.232089 90 H 4.324283 9.176995 2.304199 91 H 2.755399 9.766449 2.932219 92 H 6.630383 4.593780 1.541349 93 H 8.302848 4.286409 2.127819 94 H 7.684569 5.961214 2.046763 95 H 5.460412 8.750048 11.763453 96 H 3.883002 8.026945 12.232570 97 H 3.972095 9.743419 11.698901 98 H 7.923720 3.152284 10.968884 99 H 6.263800 3.524563 11.548124 100 H 7.535643 4.794654 11.577218 101 H 1.952276 11.536978 10.617265 102 H 2.393451 10.481660 9.228548 103 H 1.158107 11.773950 9.026317 104 H 2.445756 14.580210 4.379501 105 H 3.328044 14.234251 2.855560 106 H 4.232168 14.769367 4.318268 107 H 6.995833 8.747294 2.860771 108 H 8.307263 8.977687 1.663685 109 H 6.609150 9.352732 1.206819 110 H 8.373320 13.364891 10.912239 111 H 9.115602 12.415371 12.232692 112 H 7.616396 13.355186 12.549088 113 H 6.154838 14.882934 11.256594 114 H 4.632243 15.353960 10.441546 115 H 5.751058 16.623200 11.052831 116 H 10.921289 16.640095 12.029010 117 H 12.442474 15.756157 11.656534 118 H 10.904129 14.855093 11.799521 119 H 11.898275 17.029461 2.336265 120 H 11.816135 15.237090 2.306137 121 H 13.306104 16.049819 2.865973 122 H 5.970820 14.357629 2.063607 123 H 7.741353 14.136222 1.996522 124 H 7.024000 15.730641 1.572210 125 H 11.459796 13.222774 1.335571 126 H 10.611937 13.152312 2.929281 127 H 10.305969 11.896355 1.692723 128 H 15.544813 15.957792 3.546678 129 H 16.330763 16.323205 5.114591 130 H 14.546684 16.126742 5.039693 131 H 14.454018 16.117662 9.506860 132 H 16.242736 16.308821 9.516400 133 H 15.381461 15.888651 11.032545 134 H 11.646755 10.137396 12.943670 135 H 13.190873 11.010138 13.203474 136 H 13.011589 9.877327 11.810370 137 H 16.517860 11.495276 11.433577 138 H 17.094108 9.882892 11.979730 139 H 15.339042 10.262743 11.980550 140 H 13.214225 4.428299 11.502457 141 H 14.084605 5.870856 12.111001 142 H 14.985318 4.353460 11.819089 143 H 13.845725 3.746517 3.107252 144 H 15.352569 4.554106 2.550750 145 H 13.784374 5.431972 2.506225 146 H 16.149938 11.206458 2.633607 147 H 14.964197 9.884260 2.401827 148 H 16.711920 9.582868 2.102753 149 H 12.717396 7.884297 3.057655 150 H 11.935247 8.863607 1.778690 151 H 12.489083 7.195235 1.408005 152 H 8.713567 2.506994 4.307303 153 H 9.742926 1.034241 4.363376 154 H 9.688511 2.026984 2.871569 155 H 13.231526 2.878356 9.257985 156 H 12.627948 1.193606 9.109713 157 H 12.530658 2.036165 10.688972 158 H 12.334945 7.470296 11.713699 159 H 11.709959 6.328815 12.960001 160 H 11.205887 8.044204 12.988733 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.421E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.064491 Norm of Displacement of Cartesian Coordinates: 0.152294 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 114 -18979.0009092 -0.0001128 0.000710 0.036359 Step 114 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.112778E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.709682E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.363595E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601167Ha -20.4187573Ha 1.49E-02 51.8m 1 Ef -18978.594079Ha -20.4116686Ha 1.16E-02 51.8m 2 Ef -18978.602049Ha -20.4196385Ha 2.53E-03 51.8m 3 Ef -18978.601347Ha -20.4189373Ha 1.23E-03 51.8m 4 Ef -18978.601242Ha -20.4188319Ha 8.54E-04 51.9m 5 Ef -18978.601202Ha -20.4187924Ha 5.85E-04 51.9m 6 Ef -18978.601199Ha -20.4187891Ha 8.95E-05 51.9m 7 Ef -18978.601218Ha -20.4188082Ha 3.95E-05 51.9m 8 Ef -18978.601223Ha -20.4188125Ha 1.82E-05 51.9m 9 Ef -18978.601224Ha -20.4188138Ha 1.09E-05 52.0m 10 Ef -18978.601225Ha -20.4188150Ha 6.26E-06 52.0m 11 Ef -18978.601226Ha -20.4188162Ha 2.25E-06 52.0m 12 Ef -18978.601227Ha -20.4188167Ha 9.59E-07 52.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17212Ha -4.684eV Energy of Lowest Unoccupied Molecular Orbital: -0.12036Ha -3.275eV 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 15.508011 19.671871 17.757821 -0.000387 0.000593 0.000085 df S 13.546786 21.297070 21.551555 0.000164 -0.000170 0.000030 df Au 16.752306 20.817903 8.710443 0.000076 0.000001 -0.000219 df S 14.342364 20.975186 4.777963 -0.000048 -0.000044 0.000261 df Au 18.110543 24.168947 13.322531 -0.001069 -0.000294 0.002576 df Au 22.072690 26.629632 16.074884 0.003085 0.001754 0.001509 df Au 13.922476 25.468980 10.127595 -0.000018 0.002434 -0.000378 df Au 14.554753 15.483651 13.079645 0.000148 -0.000929 0.000292 df Au 10.500700 17.747985 15.869151 -0.003414 -0.002539 0.000157 df Au 15.641551 11.006422 10.286759 -0.003426 -0.002434 0.000082 df Au 23.355958 22.332825 13.455016 -0.001667 0.000648 0.000303 df Au 26.883883 19.904470 16.297303 -0.000294 0.000459 -0.000307 df Au 22.273741 26.534920 10.716893 0.001354 -0.002783 -0.000966 df Au 27.223067 19.730870 10.907865 0.000859 -0.000758 0.000055 df Au 13.535055 20.970586 12.977418 -0.000366 0.000191 0.000849 df S 7.616969 15.523617 18.584292 0.000224 0.000262 0.000082 df S 30.769495 18.257204 8.463733 0.000113 0.000114 -0.000207 df Au 23.761654 16.562130 13.489814 -0.001074 0.000458 0.001465 df Au 20.664372 20.787355 17.863402 -0.000384 0.000741 -0.000314 df S 22.369395 22.671969 21.662709 0.000275 -0.001040 0.000048 df Au 21.959310 19.733329 8.987661 0.000156 0.000003 -0.000093 df S 23.512766 21.780357 5.151449 -0.000532 -0.000094 -0.000141 df Au 23.817437 11.961378 16.211384 0.001423 -0.000100 -0.000353 df S 21.933812 30.576300 8.635625 -0.000277 0.000134 0.000462 df S 20.989693 30.429974 18.298247 -0.001900 -0.000199 -0.001272 df Au 19.686746 12.941337 13.191528 -0.000766 -0.000247 0.001267 df S 27.451190 10.291170 18.390190 0.000179 -0.000294 -0.000280 df Au 24.149741 11.876022 10.844205 -0.001019 0.000385 -0.000753 df S 27.820107 9.894372 9.026825 0.000150 0.000026 -0.000116 df S 30.686885 18.562634 18.395162 0.000226 -0.000110 -0.000060 df Au 15.680619 10.904872 15.651884 0.002947 0.002541 -0.000225 df S 12.565078 8.224325 17.608900 0.000126 -0.000136 0.000312 df S 12.782411 8.871470 7.452079 0.000143 0.000090 0.000133 df S 13.251487 29.140427 7.495387 -0.000349 0.000115 -0.000099 df Au 18.897391 15.703212 17.793814 -0.002899 0.000455 0.000624 df S 18.902614 12.880400 21.401251 0.001699 -0.000247 -0.000237 df Au 18.382630 15.739662 8.813252 0.000104 -0.000146 0.000257 df S 19.655539 13.615674 4.919965 -0.000100 -0.000251 0.000280 df Au 13.327985 25.480236 15.418809 0.000419 -0.002457 -0.000101 df Au 10.447831 17.753794 10.504892 0.003174 0.002146 0.000371 df S 7.020006 15.535051 8.497575 0.000475 0.000378 0.000096 df S 12.257706 29.647243 16.914703 -0.000045 -0.000141 -0.000209 df Au 10.141321 11.905953 18.071544 -0.000084 -0.000098 -0.000234 df Au 9.923407 12.238066 7.924829 -0.000373 -0.000222 -0.000359 df Au 16.620580 29.972276 17.693545 -0.000064 0.000576 0.000445 df Au 17.589200 29.822051 8.165853 0.000066 -0.000051 0.000199 df Au 28.961929 14.478271 18.532229 -0.000404 0.000044 0.000061 df Au 29.230298 14.101163 8.711224 -0.000257 0.000043 0.000672 df Au 20.341895 9.813594 7.101049 0.000385 0.000072 -0.000151 df S 20.992025 5.679228 8.594586 -0.000223 0.000146 -0.000109 df Au 20.563528 5.807087 12.985650 -0.000056 -0.000034 0.000119 df Au 19.941863 9.201518 19.137000 -0.000044 0.000001 0.000028 df S 20.373888 5.153102 17.352903 0.000005 0.000338 0.000121 df Au 26.292646 24.353330 7.494376 0.000105 0.000121 0.000005 df S 29.787009 26.446091 9.307152 -0.000185 0.000203 0.000180 df Au 29.325998 26.191688 13.702917 0.000414 -0.000570 -0.000236 df Au 25.873859 24.475857 19.633638 -0.000540 0.001216 -0.000079 df S 29.570805 26.409406 18.123921 0.000170 -0.000306 0.000099 df Au 10.609517 22.158622 6.878340 0.000025 0.000039 -0.000112 df S 6.632617 23.479748 8.377496 0.000196 0.000042 0.000274 df Au 6.868252 23.603211 12.789903 -0.000133 -0.000049 -0.000143 df Au 10.101890 22.639787 19.083825 -0.000146 -0.000301 -0.000061 df S 6.353631 24.073515 17.152503 0.000048 0.000204 -0.000101 df Au 18.846208 18.751064 13.286312 0.003432 0.000219 -0.006346 df C 6.401324 16.797261 5.324026 -0.000088 -0.000019 -0.000038 df C 14.004386 9.304915 4.229205 0.000034 -0.000033 -0.000013 df C 8.284587 16.505979 21.847969 0.000019 -0.000008 -0.000057 df C 13.509054 7.416789 20.852519 0.000022 0.000000 -0.000055 df C 3.950943 21.718256 18.005742 0.000039 -0.000115 -0.000013 df C 6.388035 26.817057 7.459895 -0.000002 -0.000024 -0.000016 df C 13.866639 17.671496 3.831926 -0.000001 0.000002 -0.000005 df C 15.426618 24.111085 22.310253 0.000011 0.000017 0.000037 df C 10.740113 29.522594 20.033333 0.000045 -0.000056 0.000018 df C 21.467243 29.856004 21.689630 0.000056 0.000063 -0.000043 df C 23.085062 30.432372 5.360449 -0.000094 -0.000030 -0.000028 df C 13.126568 28.055702 4.195757 0.000056 -0.000026 0.000027 df C 20.900490 23.745526 4.013723 0.000183 -0.000064 0.000180 df C 29.302662 29.834280 8.743659 -0.000009 -0.000011 0.000085 df C 29.083755 29.783948 18.789144 0.000113 -0.000087 -0.000018 df C 23.633561 20.044841 23.522226 -0.000002 0.000144 0.000000 df C 30.795409 19.724957 21.664324 0.000110 0.000489 0.000102 df C 26.740839 9.407615 21.682044 -0.000483 -0.000347 0.000194 df C 27.190336 8.882895 5.766414 -0.000093 0.000058 0.000050 df C 30.212695 19.134775 5.149411 -0.000021 0.000010 -0.000097 df C 22.799869 14.836865 4.118231 -0.000017 0.000034 -0.000011 df C 18.232935 3.885124 7.496783 0.000130 0.000033 -0.000003 df C 23.582342 4.083977 18.132222 -0.000067 -0.000082 -0.000009 df C 21.687176 13.608980 23.316575 -0.000019 -0.000036 0.000000 df H 5.413683 15.336258 4.232758 0.000003 -0.000013 0.000025 df H 8.147498 17.350611 4.362888 0.000006 0.000002 0.000010 df H 5.185499 18.459357 5.561399 -0.000008 -0.000013 0.000030 df H 12.525869 8.694627 2.909258 0.000001 -0.000017 0.000019 df H 15.685550 8.108980 4.016420 -0.000013 -0.000012 0.000014 df H 14.520941 11.275649 3.866358 -0.000020 0.000002 0.000009 df H 10.317879 16.534880 22.230915 -0.000009 0.000018 0.000008 df H 7.337912 15.166240 23.117356 -0.000013 0.000011 0.000022 df H 7.504109 18.410154 22.109341 0.000017 0.000019 0.000004 df H 14.975515 5.956608 20.724493 0.000001 0.000008 0.000014 df H 11.837542 6.657916 21.817175 0.000032 0.000040 0.000033 df H 14.239896 9.059047 21.875801 0.000015 0.000014 0.000013 df H 3.687710 21.805021 20.060932 -0.000014 -0.000050 -0.000033 df H 4.522146 19.810208 17.437549 0.000005 -0.000019 -0.000053 df H 2.187498 22.251868 17.053958 -0.000007 -0.000037 -0.000008 df H 4.627608 27.557953 8.268863 -0.000013 0.000013 0.000022 df H 6.294690 26.898751 5.389948 -0.000017 0.000018 0.000006 df H 8.003722 27.912195 8.152778 -0.000013 -0.000008 -0.000014 df H 13.208448 16.515127 5.421341 -0.000026 -0.000004 -0.000006 df H 15.684849 16.940619 3.154739 -0.000030 0.000008 -0.000021 df H 12.475733 17.650758 2.293554 -0.000021 0.000002 0.000004 df H 15.818206 25.250630 20.622162 -0.000018 -0.000005 0.000011 df H 17.220823 23.455749 23.116996 0.000001 0.000014 0.000011 df H 14.386005 25.229613 23.714545 -0.000027 -0.000007 0.000023 df H 11.630278 28.122280 21.267540 0.000009 0.000032 -0.000003 df H 8.753551 29.013589 19.726906 -0.000007 0.000006 -0.000004 df H 10.868843 31.411199 20.881752 -0.000026 0.000016 -0.000017 df H 20.636214 31.446981 22.729273 -0.000011 0.000025 -0.000024 df H 23.512572 29.779731 22.025370 -0.000017 -0.000001 -0.000018 df H 20.607144 28.073867 22.295041 -0.000024 0.000010 -0.000013 df H 22.491886 32.178840 4.411014 -0.000013 0.000011 -0.000019 df H 22.334242 28.791578 4.356748 -0.000036 0.000004 -0.000022 df H 25.152357 30.326646 5.409374 -0.000019 -0.000003 -0.000019 df H 11.294723 27.130068 3.899120 -0.000044 -0.000035 0.000014 df H 14.640636 26.709686 3.775161 -0.000041 -0.000023 -0.000019 df H 13.287415 29.723319 2.971749 -0.000026 -0.000025 -0.000022 df H 21.647378 24.991111 2.533212 -0.000026 -0.000028 -0.000062 df H 20.047761 24.850261 5.545570 -0.000033 -0.000011 -0.000004 df H 19.471221 22.480327 3.204828 -0.000045 0.000022 -0.000006 df H 29.380488 30.154757 6.696683 0.000002 0.000003 0.000041 df H 30.862020 30.848436 9.660583 0.000025 -0.000023 0.000027 df H 27.491186 30.474525 9.516054 -0.000005 -0.000027 0.000058 df H 27.311446 30.462306 17.961427 0.000086 -0.000060 0.000109 df H 30.691977 30.820533 17.989912 0.000112 -0.000077 0.000006 df H 29.055177 30.024148 20.849141 0.000213 -0.000080 0.000063 df H 22.017015 19.151130 24.460472 -0.000029 -0.000009 0.000003 df H 24.933415 20.804223 24.947463 -0.000030 -0.000032 -0.000021 df H 24.593549 18.665096 22.314003 -0.000051 -0.000081 -0.000045 df H 31.230370 21.750784 21.587763 0.000031 0.000112 0.000162 df H 32.319311 18.710200 22.638752 0.000013 0.000004 -0.000075 df H 29.003361 19.430133 22.648688 0.000040 0.000113 -0.000100 df H 24.955746 8.354920 21.725718 0.000176 -0.000065 0.000112 df H 26.599738 11.072212 22.898513 -0.000015 0.000019 -0.000138 df H 28.301141 8.206921 22.335775 0.000107 0.000080 0.000047 df H 26.165692 7.083635 5.869922 0.000037 -0.000014 0.000000 df H 29.014911 8.607714 4.819952 0.000005 -0.000010 -0.000021 df H 26.052932 10.269665 4.737528 0.000034 0.000015 -0.000010 df H 30.526101 21.177979 4.987806 -0.000019 0.000006 -0.000011 df H 28.286586 18.678873 4.546538 -0.000036 -0.000007 -0.000009 df H 31.590235 18.110553 3.984671 -0.000020 0.000005 -0.000018 df H 24.036638 14.901005 5.780670 -0.000002 0.000015 0.000021 df H 22.560367 16.751832 3.362785 -0.000016 0.000028 0.000007 df H 23.607371 13.599125 2.662810 0.000001 0.000046 0.000012 df H 16.461955 4.744731 8.139408 0.000024 0.000004 -0.000013 df H 18.404072 1.959450 8.245480 0.000048 -0.000011 -0.000022 df H 18.300345 3.833487 5.425093 0.000044 0.000013 -0.000007 df H 25.010224 5.437407 17.485067 -0.000010 -0.000020 0.000012 df H 23.870902 2.253512 17.202943 -0.000008 -0.000004 0.000036 df H 23.688810 3.842231 20.189093 -0.000024 -0.000009 0.000023 df H 23.307508 14.115864 22.132799 0.000024 0.000025 -0.000013 df H 22.127685 11.956709 24.487130 -0.000005 -0.000010 -0.000003 df H 21.171498 15.197347 24.541326 0.000027 0.000008 0.000035 df binding energy -20.8185653Ha -566.50223eV -13064.108kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1299473Ha Electrostatic = 5.0667873Ha Exchange-correlation = 7.3384210Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3997486Ha ===================== Total DFT-D energy = -18979.0009754Ha Total Energy Binding E Time Iter Ef -18979.000975Ha -20.8185653Ha 52.1m 14 Df binding energy extrapolated to T=0K -20.8185653 Ha -566.50223 eV Evaluating last optimization step: Predicted energy change = -0.421E-04 Ha Actual energy change = -0.662E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.206486 10.409906 9.397034 2 S 7.168651 11.269924 11.404592 3 Au 8.864939 11.016360 4.609368 4 S 7.589652 11.099591 2.528389 5 Au 9.583686 12.789656 7.049980 6 Au 11.680364 14.091795 8.506462 7 Au 7.367457 13.477604 5.359293 8 Au 7.702043 8.193595 6.921450 9 Au 5.556731 9.391829 8.397593 10 Au 8.277152 5.824347 5.443518 11 Au 12.359440 11.818022 7.120088 12 Au 14.226338 10.532992 8.624161 13 Au 11.786756 14.041675 5.671136 14 Au 14.405827 10.441127 5.772193 15 Au 7.162443 11.097156 6.867354 16 S 4.030726 8.214744 9.834384 17 S 16.282516 9.661296 4.478814 18 Au 12.574126 8.764302 7.138502 19 Au 10.935115 11.000195 9.452905 20 S 11.837374 11.997489 11.463412 21 Au 11.620367 10.442428 4.756065 22 S 12.442420 11.525669 2.726030 23 Au 12.603645 6.329688 8.578695 24 S 11.606873 16.180281 4.569776 25 S 11.107267 16.102849 9.683015 26 Au 10.417777 6.848261 6.980656 27 S 14.526544 5.445853 9.731669 28 Au 12.779493 6.284520 5.738506 29 S 14.721767 5.235876 4.776790 30 S 16.238800 9.822923 9.734301 31 Au 8.297826 5.770610 8.282620 32 S 6.649153 4.352125 9.318229 33 S 6.764161 4.694580 3.943470 34 S 7.012385 15.420450 3.966388 35 Au 10.000069 8.309782 9.416081 36 S 10.002833 6.816014 11.325054 37 Au 9.727669 8.329071 4.663772 38 S 10.401264 7.205105 2.603534 39 Au 7.052866 13.483560 8.159282 40 Au 5.528754 9.394903 5.558949 41 S 3.714827 8.220795 4.496723 42 S 6.486499 15.688645 8.950875 43 Au 5.366556 6.300359 9.563049 44 Au 5.251241 6.476106 4.193639 45 Au 8.795232 15.860645 9.363021 46 Au 9.307804 15.781150 4.321183 47 Au 15.325993 7.661571 9.806833 48 Au 15.468008 7.462014 4.609781 49 Au 10.764467 5.193130 3.757713 50 S 11.108501 3.005318 4.548059 51 Au 10.881751 3.072978 6.871710 52 Au 10.552779 4.869233 10.126864 53 S 10.781397 2.726904 9.182761 54 Au 13.913469 12.887227 3.965853 55 S 15.762606 13.994669 4.925133 56 Au 15.518650 13.860045 7.251272 57 Au 13.691857 12.952066 10.389674 58 S 15.648196 13.975256 9.590766 59 Au 5.614315 11.725838 3.639861 60 S 3.509830 12.424948 4.433180 61 Au 3.634522 12.490281 6.768125 62 Au 5.345690 11.980459 10.098725 63 S 3.362197 12.739155 9.076714 64 Au 9.972984 9.922636 7.030814 65 C 3.387435 8.888728 2.817353 66 C 7.410802 4.923949 2.237999 67 C 4.384015 8.734588 11.561447 68 C 7.148683 3.924796 11.034678 69 C 2.090749 11.492806 9.528228 70 C 3.380403 14.190975 3.947607 71 C 7.337909 9.351353 2.027768 72 C 8.163415 12.759037 11.806078 73 C 5.683423 15.622684 10.601183 74 C 11.359976 15.799117 11.477658 75 C 12.216089 16.104118 2.836627 76 C 6.946280 14.846438 2.220299 77 C 11.060063 12.565591 2.123971 78 C 15.506301 15.787621 4.626945 79 C 15.390460 15.760987 9.942787 80 C 12.506342 10.607273 12.447426 81 C 16.296228 10.437997 11.464267 82 C 14.150643 4.978295 11.473644 83 C 14.388506 4.700626 3.051455 84 C 15.987870 10.125687 2.724951 85 C 12.065171 7.851331 2.179274 86 C 9.648453 2.055919 3.967127 87 C 12.479238 2.161148 9.595159 88 C 11.476360 7.201562 12.338600 89 H 2.864798 8.115598 2.239879 90 H 4.311470 9.181548 2.308741 91 H 2.744048 9.768271 2.942966 92 H 6.628404 4.600998 1.539513 93 H 8.300435 4.291087 2.125398 94 H 7.684151 5.966816 2.045988 95 H 5.459987 8.749882 11.764094 96 H 3.883056 8.025629 12.233178 97 H 3.971003 9.742234 11.699760 98 H 7.924701 3.152101 10.966930 99 H 6.264157 3.523218 11.545152 100 H 7.535428 4.793841 11.576176 101 H 1.951452 11.538720 10.615788 102 H 2.393017 10.483111 9.227553 103 H 1.157574 11.775182 9.024566 104 H 2.448825 14.583041 4.375694 105 H 3.331007 14.234206 2.852238 106 H 4.235387 14.770498 4.314264 107 H 6.989610 8.739429 2.868850 108 H 8.300065 8.964589 1.669416 109 H 6.601874 9.340379 1.213697 110 H 8.370634 13.362058 10.912778 111 H 9.112867 12.412248 12.232987 112 H 7.612746 13.350936 12.549197 113 H 6.154478 14.881670 11.254297 114 H 4.632180 15.353330 10.439029 115 H 5.751544 16.622091 11.050147 116 H 10.920214 16.641025 12.027813 117 H 12.442317 15.758755 11.655324 118 H 10.904831 14.856051 11.798028 119 H 11.902193 17.028309 2.334208 120 H 11.818772 15.235847 2.305492 121 H 13.310054 16.048170 2.862518 122 H 5.976910 14.356614 2.063325 123 H 7.747491 14.134157 1.997729 124 H 7.031397 15.728903 1.572582 125 H 11.455299 13.224726 1.340518 126 H 10.608818 13.150192 2.934589 127 H 10.303727 11.896077 1.695922 128 H 15.547485 15.957210 3.543732 129 H 16.331478 16.324289 5.112161 130 H 14.547709 16.126424 5.035679 131 H 14.452595 16.119958 9.504778 132 H 16.241495 16.309524 9.519851 133 H 15.375337 15.888095 11.032890 134 H 11.650903 10.134342 12.943924 135 H 13.194195 11.009121 13.201629 136 H 13.014346 9.877144 11.808062 137 H 16.526400 11.510019 11.423752 138 H 17.102643 9.901011 11.979912 139 H 15.347918 10.281983 11.985170 140 H 13.206012 4.421233 11.496755 141 H 14.075975 5.859162 12.117371 142 H 14.976319 4.342916 11.819583 143 H 13.846288 3.748498 3.106229 144 H 15.354029 4.555006 2.550609 145 H 13.786618 5.434473 2.506992 146 H 16.153717 11.206904 2.639433 147 H 14.968617 9.884434 2.405924 148 H 16.716832 9.583692 2.108597 149 H 12.719641 7.885273 3.058999 150 H 11.938432 8.864688 1.779509 151 H 12.492483 7.196347 1.409098 152 H 8.711291 2.510803 4.307189 153 H 9.739015 1.036896 4.363320 154 H 9.684125 2.028594 2.870836 155 H 13.234840 2.877352 9.252699 156 H 12.631937 1.192507 9.103406 157 H 12.535578 2.033221 10.683608 158 H 12.333802 7.469794 11.712173 159 H 11.709466 6.327218 12.958031 160 H 11.203474 8.042090 12.986711 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.520E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.088461 Norm of Displacement of Cartesian Coordinates: 0.170037 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 115 -18979.0009754 -0.0000662 0.000755 0.030034 Step 115 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.661848E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.754614E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.300337E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601159Ha -20.4187488Ha 1.49E-02 52.2m 1 Ef -18978.594074Ha -20.4116638Ha 1.16E-02 52.2m 2 Ef -18978.602049Ha -20.4196394Ha 2.53E-03 52.2m 3 Ef -18978.601348Ha -20.4189382Ha 1.23E-03 52.2m 4 Ef -18978.601242Ha -20.4188319Ha 8.53E-04 52.3m 5 Ef -18978.601202Ha -20.4187923Ha 5.83E-04 52.3m 6 Ef -18978.601199Ha -20.4187890Ha 8.96E-05 52.3m 7 Ef -18978.601218Ha -20.4188080Ha 3.98E-05 52.3m 8 Ef -18978.601223Ha -20.4188125Ha 1.86E-05 52.3m 9 Ef -18978.601224Ha -20.4188140Ha 1.09E-05 52.4m 10 Ef -18978.601225Ha -20.4188148Ha 6.64E-06 52.4m 11 Ef -18978.601226Ha -20.4188160Ha 2.39E-06 52.4m 12 Ef -18978.601227Ha -20.4188165Ha 1.02E-06 52.4m 13 Ef -18978.601227Ha -20.4188166Ha 6.36E-07 52.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17207Ha -4.682eV Energy of Lowest Unoccupied Molecular Orbital: -0.12037Ha -3.275eV 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 15.506532 19.668053 17.757788 -0.000513 0.000717 0.000133 df S 13.545246 21.291023 21.548577 0.000274 -0.000324 -0.000093 df Au 16.749817 20.817123 8.709181 0.000087 0.000112 -0.000206 df S 14.333516 20.954255 4.776389 -0.000113 -0.000108 0.000225 df Au 18.115065 24.168502 13.314247 -0.001005 -0.000332 0.002523 df Au 22.071800 26.632250 16.073562 0.003131 0.001760 0.001525 df Au 13.921605 25.461988 10.124026 0.000007 0.002375 -0.000339 df Au 14.553776 15.485506 13.080340 0.000144 -0.000893 0.000372 df Au 10.497140 17.742821 15.868922 -0.003516 -0.002662 0.000071 df Au 15.642680 11.011248 10.283475 -0.003431 -0.002410 0.000094 df Au 23.355502 22.333858 13.457159 -0.001625 0.000769 0.000323 df Au 26.877064 19.906290 16.306450 -0.000338 0.000576 -0.000164 df Au 22.280824 26.537391 10.716711 0.001415 -0.002837 -0.000947 df Au 27.223366 19.734079 10.910774 0.000950 -0.000723 -0.000195 df Au 13.535182 20.969301 12.980151 -0.000196 0.000713 0.001233 df S 7.615366 15.521328 18.587087 0.000303 0.000307 0.000066 df S 30.772690 18.254843 8.475460 0.000123 0.000137 -0.000186 df Au 23.763721 16.558737 13.490805 -0.001162 0.000157 0.001498 df Au 20.662664 20.785220 17.867538 -0.000391 0.000824 -0.000173 df S 22.367926 22.669392 21.666076 0.000187 -0.000898 0.000023 df Au 21.958838 19.732722 8.989175 0.000259 0.000083 -0.000290 df S 23.513462 21.780640 5.156139 -0.000536 -0.000236 -0.000036 df Au 23.817849 11.962596 16.216847 0.001389 -0.000109 -0.000170 df S 21.949205 30.578219 8.630612 -0.000100 0.000201 0.000483 df S 20.987931 30.433033 18.295207 -0.001940 -0.000192 -0.001331 df Au 19.694440 12.941643 13.184258 -0.000427 -0.000167 0.001029 df S 27.447537 10.298736 18.406057 -0.000180 -0.000102 0.000158 df Au 24.155446 11.874260 10.843387 -0.001066 0.000422 -0.000851 df S 27.824008 9.890528 9.027819 0.000093 0.000078 -0.000067 df S 30.681155 18.569559 18.406521 -0.000172 -0.000024 0.000507 df Au 15.687209 10.905788 15.646675 0.002938 0.002573 -0.000267 df S 12.569264 8.226922 17.604926 0.000080 -0.000170 0.000328 df S 12.778775 8.881973 7.448961 0.000143 0.000090 0.000115 df S 13.263721 29.136306 7.495878 -0.000485 0.000122 -0.000049 df Au 18.896911 15.699234 17.791308 -0.002842 0.000462 0.000704 df S 18.901875 12.871371 21.393568 0.001693 -0.000223 -0.000279 df Au 18.379095 15.739459 8.811227 -0.000011 -0.000264 0.000239 df S 19.660079 13.620403 4.916513 -0.000024 -0.000335 0.000297 df Au 13.329284 25.474325 15.414586 0.000436 -0.002807 -0.000319 df Au 10.439826 17.751429 10.509334 0.002932 0.001956 0.000287 df S 7.006985 15.535239 8.510090 0.000499 0.000434 0.000084 df S 12.258257 29.642740 16.907048 -0.000019 -0.000131 -0.000194 df Au 10.144018 11.906768 18.070290 -0.000056 -0.000121 -0.000238 df Au 9.915973 12.243940 7.928178 -0.000335 -0.000238 -0.000331 df Au 16.619865 29.971199 17.688506 -0.000059 0.000573 0.000446 df Au 17.602822 29.820994 8.163501 0.000081 -0.000038 0.000188 df Au 28.982526 14.476331 18.549770 0.000242 -0.000073 -0.000230 df Au 29.233765 14.098049 8.717383 -0.000289 -0.000004 0.000694 df Au 20.340900 9.818237 7.096588 0.000315 0.000103 -0.000154 df S 20.987587 5.682296 8.584965 -0.000141 0.000231 -0.000145 df Au 20.565559 5.805099 12.976379 -0.000128 -0.000026 0.000066 df Au 19.942603 9.191606 19.129917 -0.000135 -0.000032 -0.000028 df S 20.382590 5.144854 17.343022 0.000090 0.000273 0.000101 df Au 26.296359 24.353497 7.497448 0.000082 0.000151 0.000038 df S 29.793067 26.446406 9.308322 -0.000144 0.000204 0.000160 df Au 29.327701 26.199480 13.704613 0.000447 -0.000530 -0.000184 df Au 25.868577 24.475266 19.631764 -0.000454 0.001023 -0.000156 df S 29.562616 26.417032 18.125749 0.000071 -0.000245 0.000130 df Au 10.604945 22.150515 6.875429 -0.000030 -0.000075 -0.000151 df S 6.633173 23.484101 8.375401 0.000290 0.000142 0.000316 df Au 6.868099 23.605294 12.787252 -0.000149 -0.000082 -0.000210 df Au 10.100756 22.638028 19.082052 -0.000151 -0.000243 -0.000047 df S 6.353901 24.074537 17.150238 0.000070 0.000229 -0.000107 df Au 18.844679 18.750074 13.288302 0.003203 0.000212 -0.006270 df C 6.375470 16.800797 5.340531 -0.000117 0.000015 -0.000043 df C 13.998618 9.319640 4.226018 0.000035 -0.000031 0.000017 df C 8.283863 16.504408 21.850353 -0.000004 0.000004 -0.000039 df C 13.511127 7.418240 20.848972 0.000006 -0.000002 -0.000034 df C 3.950455 21.719919 18.003863 -0.000018 -0.000110 -0.000030 df C 6.393780 26.820794 7.455778 -0.000024 -0.000045 0.000010 df C 13.850764 17.648216 3.843390 -0.000025 0.000011 0.000021 df C 15.423173 24.106358 22.308129 -0.000012 0.000035 0.000045 df C 10.738447 29.521901 20.024785 0.000012 -0.000063 0.000023 df C 21.464823 29.858401 21.686804 0.000021 0.000022 -0.000023 df C 23.097636 30.428076 5.354663 -0.000064 0.000027 -0.000018 df C 13.136824 28.051671 4.196043 0.000037 -0.000025 -0.000016 df C 20.897760 23.744105 4.021135 0.000047 -0.000046 0.000132 df C 29.309667 29.834007 8.739923 0.000017 -0.000016 0.000077 df C 29.070744 29.789872 18.793788 0.000086 -0.000130 0.000024 df C 23.642382 20.041269 23.518335 -0.000006 0.000074 -0.000025 df C 30.804483 19.745626 21.668294 0.000299 0.000820 -0.000086 df C 26.732122 9.400802 21.691245 -0.000478 -0.000650 0.000010 df C 27.193777 8.882504 5.766291 0.000025 0.000036 0.000010 df C 30.222388 19.134614 5.160481 -0.000034 0.000003 -0.000121 df C 22.805785 14.840588 4.119834 -0.000049 0.000031 -0.000029 df C 18.223388 3.893147 7.491164 0.000104 0.000052 0.000002 df C 23.593568 4.080648 18.118765 -0.000049 -0.000128 0.000010 df C 21.684984 13.604675 23.309422 -0.000014 -0.000048 -0.000005 df H 5.385386 15.339870 4.251381 0.000003 -0.000016 0.000044 df H 8.117465 17.357493 4.373778 0.000004 0.000007 0.000022 df H 5.158727 18.460907 5.585121 0.000000 -0.000046 0.000036 df H 12.518701 8.712575 2.906085 0.000001 -0.000012 0.000010 df H 15.678380 8.122364 4.009821 -0.000021 -0.000014 0.000011 df H 14.516645 11.290433 3.865487 -0.000011 0.000012 -0.000002 df H 10.317344 16.535483 22.232057 -0.000008 0.000023 0.000000 df H 7.339397 15.163502 23.120141 -0.000014 0.000012 0.000019 df H 7.501450 18.407685 22.112228 0.000023 0.000007 0.000002 df H 14.978871 5.959261 20.721504 0.000009 0.000016 0.000012 df H 11.839073 6.657487 21.811229 0.000022 0.000043 0.000027 df H 14.239814 9.060368 21.874091 0.000024 0.000018 0.000023 df H 3.686693 21.807783 20.058954 -0.000003 -0.000063 -0.000024 df H 4.522220 19.811532 17.437443 0.000012 -0.000012 -0.000032 df H 2.187525 22.252712 17.050889 0.000018 -0.000047 -0.000004 df H 4.634354 27.564897 8.264031 -0.000017 0.000009 0.000027 df H 6.300957 26.901055 5.385709 -0.000008 0.000011 -0.000013 df H 8.010920 27.914076 8.147965 -0.000030 -0.000024 -0.000033 df H 13.192509 16.498028 5.437368 -0.000025 -0.000008 -0.000013 df H 15.666679 16.912078 3.165672 -0.000028 0.000008 -0.000032 df H 12.457420 17.624604 2.307179 -0.000023 -0.000010 0.000009 df H 15.813824 25.246326 20.620144 -0.000017 -0.000009 0.000013 df H 17.217949 23.452468 23.114745 0.000012 0.000019 -0.000008 df H 14.381130 25.223778 23.712188 -0.000033 -0.000010 0.000004 df H 11.626619 28.121671 21.260487 0.000008 0.000036 -0.000017 df H 8.751642 29.014682 19.717575 0.000013 0.000022 -0.000002 df H 10.868719 31.411059 20.871682 -0.000024 0.000014 -0.000024 df H 20.631555 31.447986 22.726844 0.000005 0.000039 -0.000018 df H 23.510174 29.784942 22.023183 -0.000006 0.000012 -0.000019 df H 20.606886 28.074984 22.291368 -0.000008 0.000009 -0.000017 df H 22.504995 32.173402 4.402896 -0.000001 0.000008 -0.000009 df H 22.344690 28.785986 4.354403 -0.000049 -0.000056 -0.000055 df H 25.164838 30.320849 5.401755 -0.000045 -0.000007 -0.000024 df H 11.303809 27.128203 3.899894 -0.000050 -0.000027 0.000014 df H 14.649527 26.704038 3.775524 -0.000023 -0.000024 -0.000015 df H 13.299326 29.719062 2.971993 -0.000033 -0.000026 -0.000010 df H 21.642072 24.994972 2.543882 -0.000050 0.000006 -0.000039 df H 20.042887 24.843827 5.555262 -0.000010 -0.000039 -0.000021 df H 19.471624 22.477549 3.209176 -0.000001 0.000042 0.000007 df H 29.390568 30.152263 6.692733 0.000003 0.000011 0.000044 df H 30.867064 30.849890 9.658120 -0.000007 -0.000005 0.000029 df H 27.496895 30.474753 9.508956 -0.000012 -0.000030 0.000065 df H 27.302624 30.469395 17.958170 0.000119 -0.000056 0.000092 df H 30.682858 30.828219 18.004677 0.000123 -0.000075 -0.000022 df H 29.031112 30.026608 20.853998 0.000212 -0.000068 0.000073 df H 22.030524 19.141954 24.459298 -0.000040 -0.000008 -0.000002 df H 24.943860 20.801928 24.941529 0.000006 -0.000030 -0.000026 df H 24.603835 18.666028 22.306036 -0.000007 -0.000076 -0.000033 df H 31.236973 21.770789 21.575641 0.000107 -0.000003 -0.000011 df H 32.334379 18.737882 22.640816 -0.000013 -0.000032 -0.000027 df H 29.017554 19.450810 22.662892 -0.000040 -0.000083 -0.000068 df H 24.941951 8.356341 21.725159 0.000166 0.000001 0.000015 df H 26.596627 11.059101 22.917686 0.000012 0.000074 -0.000075 df H 28.287038 8.190700 22.340063 0.000147 0.000149 0.000067 df H 26.166773 7.084514 5.868237 0.000002 0.000006 -0.000006 df H 29.017820 8.606476 4.819385 -0.000026 -0.000011 -0.000004 df H 26.056927 10.271156 4.739290 -0.000002 0.000005 0.000008 df H 30.536551 21.177875 5.001085 -0.000020 0.000005 -0.000002 df H 28.297225 18.679756 4.553990 -0.000029 0.000002 -0.000003 df H 31.601833 18.111081 3.997412 -0.000015 0.000013 -0.000010 df H 24.040315 14.903802 5.783998 0.000001 0.000015 0.000026 df H 22.568238 16.755837 3.364549 -0.000009 0.000028 0.000011 df H 23.614783 13.602811 2.665272 -0.000005 0.000041 0.000010 df H 16.454698 4.756085 8.135663 0.000018 0.000008 -0.000021 df H 18.391932 1.967380 8.240360 0.000043 -0.000021 -0.000004 df H 18.287900 3.840651 5.419438 0.000031 0.000006 0.000005 df H 25.018872 5.437293 17.472446 -0.000003 -0.000019 -0.000019 df H 23.884112 2.252037 17.186732 -0.000019 0.000024 0.000046 df H 23.701077 3.836075 20.175198 -0.000047 -0.000025 0.000019 df H 23.304755 14.114733 22.126123 0.000041 0.000056 -0.000021 df H 22.128252 11.953587 24.480634 0.000011 -0.000024 0.000000 df H 21.165626 15.192501 24.533339 0.000033 0.000011 0.000033 df binding energy -20.8186416Ha -566.50430eV -13064.156kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1377677Ha Electrostatic = 5.0747579Ha Exchange-correlation = 7.3382708Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3998250Ha ===================== Total DFT-D energy = -18979.0010517Ha Total Energy Binding E Time Iter Ef -18979.001052Ha -20.8186416Ha 52.6m 15 Df binding energy extrapolated to T=0K -20.8186416 Ha -566.50430 eV Evaluating last optimization step: Predicted energy change = -0.520E-04 Ha Actual energy change = -0.763E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.205703 10.407886 9.397017 2 S 7.167835 11.266724 11.403016 3 Au 8.863621 11.015947 4.608700 4 S 7.584970 11.088514 2.527556 5 Au 9.586079 12.789420 7.045596 6 Au 11.679893 14.093180 8.505763 7 Au 7.366996 13.473904 5.357404 8 Au 7.701527 8.194577 6.921818 9 Au 5.554847 9.389096 8.397472 10 Au 8.277750 5.826902 5.441781 11 Au 12.359199 11.818569 7.121222 12 Au 14.222730 10.533955 8.629002 13 Au 11.790504 14.042983 5.671039 14 Au 14.405985 10.442825 5.773733 15 Au 7.162510 11.096476 6.868800 16 S 4.029878 8.213533 9.835863 17 S 16.284206 9.660047 4.485020 18 Au 12.575220 8.762506 7.139027 19 Au 10.934211 10.999065 9.455094 20 S 11.836596 11.996126 11.465194 21 Au 11.620117 10.442107 4.756866 22 S 12.442788 11.525818 2.728511 23 Au 12.603863 6.330333 8.581586 24 S 11.615019 16.181297 4.567123 25 S 11.106335 16.104468 9.681407 26 Au 10.421849 6.848423 6.976809 27 S 14.524611 5.449856 9.740066 28 Au 12.782511 6.283588 5.738073 29 S 14.723831 5.233842 4.777316 30 S 16.235768 9.826587 9.740312 31 Au 8.301313 5.771094 8.279864 32 S 6.651368 4.353500 9.316125 33 S 6.762236 4.700138 3.941820 34 S 7.018859 15.418269 3.966648 35 Au 9.999815 8.307677 9.414755 36 S 10.002441 6.811236 11.320989 37 Au 9.725798 8.328963 4.662701 38 S 10.403666 7.207607 2.601707 39 Au 7.053554 13.480432 8.157047 40 Au 5.524518 9.393652 5.561300 41 S 3.707937 8.220894 4.503346 42 S 6.486790 15.686262 8.946825 43 Au 5.367983 6.300790 9.562385 44 Au 5.247307 6.479214 4.195411 45 Au 8.794854 15.860075 9.360354 46 Au 9.315012 15.780590 4.319938 47 Au 15.336892 7.660545 9.816116 48 Au 15.469842 7.460366 4.613040 49 Au 10.763941 5.195588 3.755352 50 S 11.106153 3.006942 4.542968 51 Au 10.882825 3.071926 6.866804 52 Au 10.553171 4.863988 10.123116 53 S 10.786002 2.722539 9.177532 54 Au 13.915434 12.887316 3.967479 55 S 15.765812 13.994835 4.925752 56 Au 15.519551 13.864168 7.252169 57 Au 13.689061 12.951753 10.388682 58 S 15.643863 13.979291 9.591733 59 Au 5.611895 11.721548 3.638320 60 S 3.510124 12.427251 4.432071 61 Au 3.634441 12.491384 6.766722 62 Au 5.345090 11.979528 10.097787 63 S 3.362340 12.739697 9.075515 64 Au 9.972175 9.922112 7.031867 65 C 3.373753 8.890599 2.826087 66 C 7.407749 4.931741 2.236312 67 C 4.383631 8.733757 11.562709 68 C 7.149781 3.925563 11.032801 69 C 2.090491 11.493686 9.527234 70 C 3.383443 14.192953 3.945428 71 C 7.329509 9.339034 2.033834 72 C 8.161592 12.756535 11.804953 73 C 5.682541 15.622317 10.596660 74 C 11.358695 15.800385 11.476163 75 C 12.222742 16.101845 2.833566 76 C 6.951708 14.844305 2.220450 77 C 11.058618 12.564839 2.127893 78 C 15.510008 15.787477 4.624968 79 C 15.383575 15.764121 9.945244 80 C 12.511010 10.605383 12.445367 81 C 16.301031 10.448935 11.466367 82 C 14.146030 4.974690 11.478513 83 C 14.390327 4.700418 3.051390 84 C 15.992999 10.125602 2.730809 85 C 12.068302 7.853301 2.180122 86 C 9.643402 2.060165 3.964153 87 C 12.485179 2.159386 9.588038 88 C 11.475200 7.199284 12.334815 89 H 2.849824 8.117510 2.249734 90 H 4.295577 9.185190 2.314504 91 H 2.729881 9.769091 2.955519 92 H 6.624611 4.610496 1.537834 93 H 8.296641 4.298170 2.121906 94 H 7.681878 5.974640 2.045528 95 H 5.459703 8.750201 11.764698 96 H 3.883842 8.024180 12.234652 97 H 3.969596 9.740928 11.701287 98 H 7.926477 3.153505 10.965348 99 H 6.264967 3.522991 11.542006 100 H 7.535385 4.794540 11.575270 101 H 1.950914 11.540182 10.614741 102 H 2.393056 10.483811 9.227497 103 H 1.157589 11.775628 9.022942 104 H 2.452394 14.586716 4.373137 105 H 3.334323 14.235425 2.849995 106 H 4.239196 14.771493 4.311717 107 H 6.981175 8.730380 2.877331 108 H 8.290450 8.949486 1.675201 109 H 6.592183 9.326539 1.220907 110 H 8.368315 13.359780 10.911710 111 H 9.111346 12.410512 12.231796 112 H 7.610166 13.347848 12.547949 113 H 6.152542 14.881347 11.250565 114 H 4.631170 15.353909 10.434091 115 H 5.751479 16.622017 11.044818 116 H 10.917749 16.641558 12.026528 117 H 12.441049 15.761512 11.654167 118 H 10.904695 14.856642 11.796084 119 H 11.909131 17.025431 2.329912 120 H 11.824301 15.232888 2.304251 121 H 13.316659 16.045102 2.858485 122 H 5.981718 14.355627 2.063735 123 H 7.752196 14.131168 1.997921 124 H 7.037700 15.726650 1.572711 125 H 11.452492 13.226769 1.346165 126 H 10.606239 13.146787 2.939718 127 H 10.303940 11.894607 1.698223 128 H 15.552819 15.955890 3.541642 129 H 16.334147 16.325059 5.110857 130 H 14.550730 16.126545 5.031923 131 H 14.447926 16.123709 9.503054 132 H 16.236669 16.313591 9.527665 133 H 15.362603 15.889396 11.035461 134 H 11.658051 10.129486 12.943303 135 H 13.199722 11.007906 13.198489 136 H 13.019789 9.877637 11.803846 137 H 16.529894 11.520605 11.417337 138 H 17.110617 9.915660 11.981004 139 H 15.355428 10.292926 11.992686 140 H 13.198712 4.421985 11.496459 141 H 14.074329 5.852224 12.127517 142 H 14.968856 4.334332 11.821852 143 H 13.846860 3.748964 3.105337 144 H 15.355569 4.554351 2.550309 145 H 13.788732 5.435262 2.507924 146 H 16.159247 11.206849 2.646460 147 H 14.974246 9.884901 2.409867 148 H 16.722970 9.583971 2.115339 149 H 12.721587 7.886752 3.060760 150 H 11.942597 8.866807 1.780443 151 H 12.496405 7.198297 1.410401 152 H 8.707451 2.516812 4.305208 153 H 9.732591 1.041093 4.360611 154 H 9.677540 2.032385 2.867843 155 H 13.239417 2.877292 9.246020 156 H 12.638928 1.191727 9.094827 157 H 12.542070 2.029963 10.676255 158 H 12.332345 7.469195 11.708640 159 H 11.709766 6.325566 12.954594 160 H 11.200367 8.039526 12.982484 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.469E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.091894 Norm of Displacement of Cartesian Coordinates: 0.155592 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 116 -18979.0010517 -0.0000763 0.000768 0.032011 Step 116 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.762966E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.767933E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.320106E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601170Ha -20.4187602Ha 1.49E-02 52.6m 1 Ef -18978.594071Ha -20.4116613Ha 1.16E-02 52.6m 2 Ef -18978.602049Ha -20.4196394Ha 2.52E-03 52.7m 3 Ef -18978.601352Ha -20.4189422Ha 1.23E-03 52.7m 4 Ef -18978.601246Ha -20.4188357Ha 8.51E-04 52.7m 5 Ef -18978.601207Ha -20.4187966Ha 5.85E-04 52.7m 6 Ef -18978.601203Ha -20.4187930Ha 8.95E-05 52.7m 7 Ef -18978.601222Ha -20.4188120Ha 3.96E-05 52.8m 8 Ef -18978.601226Ha -20.4188164Ha 1.85E-05 52.8m 9 Ef -18978.601228Ha -20.4188178Ha 1.09E-05 52.8m 10 Ef -18978.601229Ha -20.4188187Ha 6.57E-06 52.8m 11 Ef -18978.601230Ha -20.4188199Ha 2.34E-06 52.8m 12 Ef -18978.601230Ha -20.4188204Ha 9.95E-07 52.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17205Ha -4.682eV Energy of Lowest Unoccupied Molecular Orbital: -0.12039Ha -3.276eV 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 15.506037 19.664209 17.757631 -0.000566 0.000801 0.000156 df S 13.547742 21.288526 21.546926 0.000366 -0.000436 -0.000184 df Au 16.746708 20.816602 8.707336 0.000065 0.000174 -0.000159 df S 14.324822 20.938431 4.773933 -0.000163 -0.000169 0.000128 df Au 18.119439 24.168107 13.304407 -0.000901 -0.000375 0.002456 df Au 22.070155 26.634688 16.071944 0.003148 0.001818 0.001575 df Au 13.919612 25.455869 10.120388 0.000008 0.002334 -0.000311 df Au 14.552490 15.487802 13.081030 0.000137 -0.000825 0.000452 df Au 10.493976 17.738739 15.869862 -0.003578 -0.002733 -0.000011 df Au 15.643690 11.015913 10.280395 -0.003426 -0.002401 0.000112 df Au 23.354239 22.334412 13.457878 -0.001574 0.000763 0.000295 df Au 26.869450 19.906714 16.313060 -0.000357 0.000620 -0.000078 df Au 22.286894 26.540136 10.714901 0.001467 -0.002886 -0.000980 df Au 27.222534 19.736317 10.912691 0.000964 -0.000676 -0.000374 df Au 13.534931 20.967287 12.982102 -0.000076 0.001088 0.001539 df S 7.613380 15.519494 18.591306 0.000326 0.000276 0.000049 df S 30.773903 18.250478 8.484706 0.000138 0.000122 -0.000215 df Au 23.765517 16.554226 13.490324 -0.001224 -0.000117 0.001535 df Au 20.661247 20.782393 17.870688 -0.000464 0.000880 -0.000078 df S 22.367518 22.666122 21.668826 0.000169 -0.000727 -0.000008 df Au 21.958447 19.732636 8.990671 0.000411 0.000177 -0.000388 df S 23.518051 21.780334 5.160790 -0.000433 -0.000355 0.000060 df Au 23.818241 11.962763 16.220328 0.001386 -0.000124 -0.000057 df S 21.962736 30.580138 8.623199 0.000017 0.000275 0.000514 df S 20.985641 30.435614 18.292533 -0.001985 -0.000188 -0.001383 df Au 19.701757 12.941581 13.176168 -0.000096 -0.000108 0.000841 df S 27.443992 10.305970 18.420034 -0.000589 0.000042 0.000517 df Au 24.160416 11.870788 10.841792 -0.001147 0.000464 -0.000902 df S 27.827364 9.884638 9.027391 0.000079 0.000105 -0.000018 df S 30.674115 18.574231 18.414717 -0.000497 0.000115 0.000841 df Au 15.694234 10.907339 15.641599 0.002932 0.002596 -0.000312 df S 12.574080 8.231468 17.601870 0.000043 -0.000167 0.000319 df S 12.775065 8.891025 7.447247 0.000163 0.000099 0.000106 df S 13.275442 29.131826 7.494531 -0.000529 0.000116 0.000020 df Au 18.896569 15.694662 17.787828 -0.002781 0.000480 0.000759 df S 18.901468 12.862179 21.385640 0.001669 -0.000158 -0.000271 df Au 18.374607 15.740407 8.808195 -0.000129 -0.000340 0.000204 df S 19.662747 13.626872 4.911467 -0.000003 -0.000325 0.000244 df Au 13.330477 25.468948 15.409985 0.000432 -0.003065 -0.000487 df Au 10.431763 17.749211 10.513541 0.002776 0.001846 0.000235 df S 6.993887 15.533998 8.521795 0.000474 0.000430 0.000055 df S 12.258614 29.638526 16.898516 0.000037 -0.000157 -0.000177 df Au 10.147046 11.909165 18.070051 -0.000039 -0.000110 -0.000230 df Au 9.907852 12.247694 7.932989 -0.000311 -0.000263 -0.000312 df Au 16.618730 29.970402 17.682670 -0.000068 0.000569 0.000434 df Au 17.615356 29.821135 8.155271 0.000074 0.000000 0.000130 df Au 29.001355 14.473505 18.562582 0.000777 -0.000148 -0.000197 df Au 29.234388 14.093640 8.720726 -0.000340 -0.000019 0.000714 df Au 20.338189 9.824131 7.092027 0.000248 0.000127 -0.000130 df S 20.981758 5.685643 8.574890 -0.000033 0.000262 -0.000125 df Au 20.567184 5.801788 12.966718 -0.000200 -0.000013 -0.000002 df Au 19.943947 9.181210 19.122406 -0.000190 -0.000074 -0.000079 df S 20.391380 5.135406 17.332925 0.000146 0.000116 0.000035 df Au 26.301381 24.353176 7.502420 0.000030 0.000141 0.000051 df S 29.799283 26.445970 9.313591 -0.000101 0.000213 0.000112 df Au 29.328930 26.208247 13.710789 0.000469 -0.000499 -0.000085 df Au 25.864109 24.475699 19.631884 -0.000386 0.000871 -0.000191 df S 29.554501 26.428022 18.131728 -0.000013 -0.000222 0.000154 df Au 10.599781 22.143853 6.873603 -0.000069 -0.000149 -0.000145 df S 6.631756 23.486941 8.374436 0.000309 0.000195 0.000266 df Au 6.869139 23.604775 12.786488 -0.000119 -0.000090 -0.000231 df Au 10.102291 22.636649 19.082269 -0.000139 -0.000186 -0.000027 df S 6.355644 24.072859 17.150112 0.000081 0.000211 -0.000080 df Au 18.843062 18.748999 13.289767 0.002979 0.000213 -0.006167 df C 6.353196 16.801265 5.354891 -0.000119 0.000041 -0.000018 df C 13.990972 9.333626 4.223654 0.000015 -0.000013 0.000041 df C 8.284882 16.503521 21.853839 -0.000021 0.000012 -0.000010 df C 13.514770 7.422142 20.846283 -0.000001 0.000016 0.000004 df C 3.951547 21.719203 18.004685 -0.000066 -0.000087 -0.000031 df C 6.398229 26.824193 7.456117 -0.000054 -0.000059 0.000026 df C 13.836315 17.630887 3.850463 -0.000055 0.000023 0.000044 df C 15.424380 24.105506 22.304226 -0.000022 0.000044 0.000053 df C 10.736063 29.522564 20.015141 -0.000020 -0.000045 0.000015 df C 21.460564 29.860062 21.684486 -0.000016 -0.000020 -0.000002 df C 23.111997 30.422748 5.347807 -0.000062 0.000043 -0.000026 df C 13.142563 28.046651 4.194914 -0.000007 -0.000034 -0.000059 df C 20.899990 23.741948 4.024882 -0.000094 0.000000 0.000034 df C 29.318579 29.833062 8.739327 0.000033 -0.000024 0.000060 df C 29.052191 29.798756 18.801823 0.000084 -0.000143 0.000067 df C 23.651871 20.037205 23.514297 0.000002 -0.000029 -0.000037 df C 30.803023 19.748379 21.674864 0.000345 0.000804 -0.000255 df C 26.731792 9.406030 21.703217 -0.000198 -0.000647 -0.000192 df C 27.196081 8.879149 5.765058 0.000132 0.000002 -0.000034 df C 30.231208 19.134054 5.169568 -0.000048 -0.000004 -0.000107 df C 22.810905 14.844787 4.121561 -0.000068 0.000038 -0.000031 df C 18.212503 3.902353 7.482992 0.000050 0.000048 -0.000001 df C 23.605276 4.079223 18.107598 -0.000022 -0.000100 0.000047 df C 21.682921 13.600723 23.302004 0.000029 -0.000062 -0.000018 df H 5.361073 15.340303 4.267575 -0.000001 -0.000020 0.000046 df H 8.092150 17.359707 4.383736 -0.000005 0.000007 0.000026 df H 5.136059 18.460277 5.603866 0.000001 -0.000067 0.000029 df H 12.509298 8.729150 2.904452 -0.000000 -0.000011 0.000003 df H 15.669967 8.136078 4.003036 -0.000017 -0.000015 0.000009 df H 14.509302 11.304733 3.865392 -0.000003 0.000006 -0.000008 df H 10.318829 16.536802 22.232866 -0.000000 0.000024 -0.000003 df H 7.343704 15.161453 23.124803 -0.000006 0.000013 0.000013 df H 7.500641 18.405894 22.116700 0.000026 0.000002 -0.000000 df H 14.983893 5.964446 20.719177 0.000024 0.000017 0.000010 df H 11.842516 6.659442 21.806702 0.000011 0.000038 0.000022 df H 14.241490 9.064394 21.872607 0.000033 0.000017 0.000021 df H 3.687279 21.808754 20.059640 0.000010 -0.000074 -0.000018 df H 4.523717 19.810240 17.440518 0.000022 -0.000020 -0.000016 df H 2.189131 22.251032 17.050332 0.000028 -0.000055 -0.000010 df H 4.639906 27.570972 8.264283 -0.000014 0.000004 0.000025 df H 6.305956 26.905213 5.386043 -0.000001 0.000005 -0.000019 df H 8.016974 27.914665 8.148914 -0.000029 -0.000023 -0.000033 df H 13.178167 16.485307 5.447864 -0.000017 -0.000010 -0.000018 df H 15.650398 16.890682 3.172140 -0.000019 0.000006 -0.000036 df H 12.440952 17.605545 2.316020 -0.000029 -0.000010 0.000006 df H 15.813384 25.244910 20.615462 -0.000015 -0.000004 0.000013 df H 17.219944 23.453237 23.110279 0.000009 0.000023 -0.000026 df H 14.381995 25.223012 23.707927 -0.000034 -0.000007 -0.000010 df H 11.621738 28.122566 21.252938 0.000007 0.000034 -0.000019 df H 8.748988 29.017207 19.706941 0.000020 0.000028 -0.000001 df H 10.868115 31.412448 20.860099 -0.000017 0.000013 -0.000026 df H 20.624906 31.448346 22.724648 0.000021 0.000051 -0.000010 df H 23.505785 29.789131 22.022228 0.000000 0.000026 -0.000020 df H 20.604348 28.075507 22.287934 0.000008 0.000015 -0.000019 df H 22.520285 32.166177 4.392073 -0.000001 0.000005 -0.000007 df H 22.358440 28.778790 4.351115 -0.000046 -0.000075 -0.000059 df H 25.179138 30.314541 5.395338 -0.000049 -0.000015 -0.000031 df H 11.307891 27.125761 3.901169 -0.000044 -0.000019 0.000009 df H 14.653055 26.696897 3.773203 -0.000012 -0.000024 -0.000004 df H 13.305861 29.713549 2.970333 -0.000041 -0.000028 -0.000001 df H 21.643909 24.997266 2.551359 -0.000060 0.000038 0.000005 df H 20.041493 24.837578 5.559894 0.000002 -0.000035 -0.000019 df H 19.477694 22.473677 3.208994 0.000026 0.000035 0.000011 df H 29.403315 30.148674 6.691905 -0.000001 0.000019 0.000047 df H 30.874442 30.849714 9.659185 -0.000028 -0.000000 0.000042 df H 27.504690 30.475550 9.504331 -0.000010 -0.000023 0.000067 df H 27.287812 30.476877 17.957158 0.000139 -0.000041 0.000076 df H 30.667032 30.841666 18.024450 0.000116 -0.000074 -0.000032 df H 28.999102 30.031701 20.862117 0.000184 -0.000054 0.000073 df H 22.044621 19.131800 24.457164 -0.000037 -0.000008 -0.000010 df H 24.954200 20.799327 24.936023 0.000033 -0.000025 -0.000026 df H 24.615375 18.667098 22.297885 0.000035 -0.000041 -0.000020 df H 31.228999 21.774330 21.577313 0.000132 -0.000128 -0.000211 df H 32.338917 18.746437 22.644022 -0.000041 -0.000038 0.000021 df H 29.020334 19.447621 22.675812 -0.000068 -0.000213 -0.000002 df H 24.934668 8.372876 21.735940 0.000101 0.000051 -0.000088 df H 26.607815 11.061237 22.935630 -0.000001 0.000100 0.000017 df H 28.280228 8.184832 22.346049 0.000150 0.000206 0.000058 df H 26.167455 7.082053 5.866073 -0.000033 0.000029 -0.000009 df H 29.019570 8.602977 4.817368 -0.000041 -0.000002 0.000011 df H 26.058981 10.269012 4.739879 -0.000041 -0.000004 0.000017 df H 30.547343 21.177245 5.012988 -0.000019 0.000009 -0.000001 df H 28.306943 18.681577 4.558729 -0.000014 0.000013 -0.000001 df H 31.612180 18.110834 4.008033 -0.000011 0.000020 -0.000005 df H 24.042358 14.906434 5.788059 0.000004 0.000014 0.000024 df H 22.576613 16.760469 3.366476 -0.000003 0.000024 0.000019 df H 23.621785 13.606706 2.668268 -0.000001 0.000031 0.000006 df H 16.446022 4.768452 8.129300 0.000014 0.000012 -0.000032 df H 18.377833 1.975990 8.231357 0.000031 -0.000016 0.000002 df H 18.275045 3.850521 5.411192 0.000024 0.000003 0.000003 df H 25.027324 5.440133 17.463063 -0.000002 -0.000033 -0.000026 df H 23.899861 2.252296 17.173590 -0.000036 0.000021 0.000040 df H 23.712573 3.832705 20.163775 -0.000066 -0.000035 0.000014 df H 23.302179 14.113380 22.119193 0.000040 0.000068 -0.000013 df H 22.128870 11.951336 24.474551 0.000027 -0.000023 -0.000006 df H 21.159356 15.188388 24.524301 0.000020 0.000009 0.000023 df binding energy -20.8187129Ha -566.50624eV -13064.200kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1525514Ha Electrostatic = 5.0896673Ha Exchange-correlation = 7.3381414Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3998924Ha ===================== Total DFT-D energy = -18979.0011229Ha Total Energy Binding E Time Iter Ef -18979.001123Ha -20.8187129Ha 53.0m 14 Df binding energy extrapolated to T=0K -20.8187129 Ha -566.50624 eV Evaluating last optimization step: Predicted energy change = -0.469E-04 Ha Actual energy change = -0.713E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.205442 10.405851 9.396933 2 S 7.169156 11.265403 11.402142 3 Au 8.861976 11.015671 4.607724 4 S 7.580369 11.080140 2.526257 5 Au 9.588394 12.789211 7.040389 6 Au 11.679023 14.094470 8.504906 7 Au 7.365941 13.470666 5.355479 8 Au 7.700846 8.195792 6.922183 9 Au 5.553173 9.386936 8.397969 10 Au 8.278284 5.829370 5.440151 11 Au 12.358531 11.818862 7.121602 12 Au 14.218700 10.534179 8.632500 13 Au 11.793716 14.044435 5.670081 14 Au 14.405545 10.444009 5.774747 15 Au 7.162377 11.095410 6.869832 16 S 4.028827 8.212563 9.838096 17 S 16.284848 9.657737 4.489913 18 Au 12.576170 8.760119 7.138772 19 Au 10.933461 10.997569 9.456761 20 S 11.836381 11.994395 11.466649 21 Au 11.619910 10.442061 4.757658 22 S 12.445217 11.525656 2.730973 23 Au 12.604071 6.330422 8.583428 24 S 11.622179 16.182312 4.563201 25 S 11.105123 16.105833 9.679992 26 Au 10.425721 6.848390 6.972528 27 S 14.522735 5.453684 9.747462 28 Au 12.785142 6.281750 5.737229 29 S 14.725607 5.230725 4.777089 30 S 16.232043 9.829060 9.744649 31 Au 8.305031 5.771915 8.277178 32 S 6.653917 4.355905 9.314509 33 S 6.760273 4.704928 3.940914 34 S 7.025061 15.415898 3.965935 35 Au 9.999634 8.305258 9.412913 36 S 10.002226 6.806372 11.316794 37 Au 9.723423 8.329465 4.661096 38 S 10.405077 7.211030 2.599036 39 Au 7.054185 13.477587 8.154613 40 Au 5.520251 9.392478 5.563526 41 S 3.701005 8.220238 4.509540 42 S 6.486979 15.684032 8.942309 43 Au 5.369586 6.302059 9.562259 44 Au 5.243010 6.481201 4.197957 45 Au 8.794253 15.859654 9.357266 46 Au 9.321645 15.780665 4.315584 47 Au 15.346856 7.659049 9.822895 48 Au 15.470172 7.458033 4.614809 49 Au 10.762506 5.198706 3.752939 50 S 11.103068 3.008713 4.537637 51 Au 10.883685 3.070174 6.861692 52 Au 10.553882 4.858487 10.119141 53 S 10.790653 2.717540 9.172189 54 Au 13.918092 12.887146 3.970109 55 S 15.769102 13.994605 4.928540 56 Au 15.520201 13.868807 7.255437 57 Au 13.686697 12.951982 10.388746 58 S 15.639568 13.985107 9.594897 59 Au 5.609162 11.718022 3.637354 60 S 3.509374 12.428754 4.431561 61 Au 3.634992 12.491109 6.766318 62 Au 5.345902 11.978799 10.097902 63 S 3.363262 12.738809 9.075449 64 Au 9.971319 9.921543 7.032642 65 C 3.361967 8.890847 2.833686 66 C 7.403703 4.939142 2.235062 67 C 4.384171 8.733287 11.564554 68 C 7.151708 3.927628 11.031378 69 C 2.091069 11.493307 9.527669 70 C 3.385797 14.194751 3.945607 71 C 7.321863 9.329864 2.037577 72 C 8.162230 12.756084 11.802888 73 C 5.681280 15.622668 10.591556 74 C 11.356442 15.801265 11.474936 75 C 12.230342 16.099025 2.829937 76 C 6.954745 14.841648 2.219853 77 C 11.059798 12.563698 2.129876 78 C 15.514724 15.786976 4.624653 79 C 15.373758 15.768823 9.949496 80 C 12.516031 10.603233 12.443230 81 C 16.300258 10.450392 11.469844 82 C 14.145855 4.977457 11.484848 83 C 14.391546 4.698643 3.050737 84 C 15.997666 10.125305 2.735617 85 C 12.071011 7.855523 2.181036 86 C 9.637642 2.065036 3.959829 87 C 12.491374 2.158632 9.582128 88 C 11.474108 7.197192 12.330889 89 H 2.836958 8.117739 2.258303 90 H 4.282181 9.186362 2.319773 91 H 2.717886 9.768758 2.965438 92 H 6.619635 4.619267 1.536970 93 H 8.292189 4.305427 2.118316 94 H 7.677992 5.982207 2.045477 95 H 5.460489 8.750899 11.765126 96 H 3.886121 8.023096 12.237119 97 H 3.969168 9.739980 11.703654 98 H 7.929135 3.156249 10.964116 99 H 6.266790 3.524025 11.539610 100 H 7.536272 4.796671 11.574485 101 H 1.951224 11.540696 10.615104 102 H 2.393848 10.483128 9.229124 103 H 1.158438 11.774739 9.022647 104 H 2.455333 14.589930 4.373270 105 H 3.336968 14.237625 2.850171 106 H 4.242400 14.771804 4.312220 107 H 6.973585 8.723649 2.882886 108 H 8.281834 8.938164 1.678624 109 H 6.583468 9.316453 1.225585 110 H 8.368082 13.359031 10.909233 111 H 9.112402 12.410918 12.229433 112 H 7.610624 13.347443 12.545695 113 H 6.149959 14.881821 11.246570 114 H 4.629765 15.355245 10.428464 115 H 5.751159 16.622752 11.038689 116 H 10.914230 16.641748 12.025366 117 H 12.438726 15.763729 11.653661 118 H 10.903351 14.856919 11.794267 119 H 11.917222 17.021608 2.324185 120 H 11.831577 15.229080 2.302511 121 H 13.324226 16.041764 2.855090 122 H 5.983878 14.354334 2.064410 123 H 7.754063 14.127389 1.996693 124 H 7.041158 15.723733 1.571832 125 H 11.453464 13.227983 1.350121 126 H 10.605501 13.143480 2.942169 127 H 10.307152 11.892557 1.698126 128 H 15.559564 15.953991 3.541203 129 H 16.338051 16.324966 5.111420 130 H 14.554855 16.126966 5.029475 131 H 14.440088 16.127669 9.502519 132 H 16.228294 16.320707 9.538128 133 H 15.345664 15.892092 11.039757 134 H 11.665511 10.124112 12.942174 135 H 13.205194 11.006530 13.195575 136 H 13.025895 9.878203 11.799532 137 H 16.525674 11.522479 11.418222 138 H 17.113018 9.920187 11.982700 139 H 15.356900 10.291238 11.999523 140 H 13.194858 4.430735 11.502164 141 H 14.080249 5.853354 12.137013 142 H 14.965252 4.331227 11.825020 143 H 13.847221 3.747661 3.104192 144 H 15.356495 4.552499 2.549241 145 H 13.789819 5.434127 2.508236 146 H 16.164958 11.206516 2.652759 147 H 14.979389 9.885865 2.412376 148 H 16.728445 9.583841 2.120960 149 H 12.722668 7.888145 3.062909 150 H 11.947029 8.869258 1.781462 151 H 12.500110 7.200359 1.411987 152 H 8.702860 2.523356 4.301840 153 H 9.725131 1.045649 4.355846 154 H 9.670737 2.037608 2.863479 155 H 13.243890 2.878794 9.241055 156 H 12.647262 1.191864 9.087873 157 H 12.548153 2.028180 10.670210 158 H 12.330982 7.468479 11.704973 159 H 11.710094 6.324374 12.951374 160 H 11.197049 8.037349 12.977701 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.577E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.117906 Norm of Displacement of Cartesian Coordinates: 0.188271 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 117 -18979.0011229 -0.0000713 0.000605 0.044310 Step 117 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.712776E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.605412E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.443104E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601097Ha -20.4186874Ha 1.49E-02 53.0m 1 Ef -18978.594068Ha -20.4116582Ha 1.16E-02 53.0m 2 Ef -18978.602051Ha -20.4196406Ha 2.52E-03 53.1m 3 Ef -18978.601356Ha -20.4189459Ha 1.23E-03 53.1m 4 Ef -18978.601249Ha -20.4188388Ha 8.48E-04 53.1m 5 Ef -18978.601210Ha -20.4187998Ha 5.81E-04 53.1m 6 Ef -18978.601207Ha -20.4187967Ha 8.96E-05 53.1m 7 Ef -18978.601226Ha -20.4188156Ha 3.96E-05 53.2m 8 Ef -18978.601230Ha -20.4188199Ha 1.84E-05 53.2m 9 Ef -18978.601231Ha -20.4188213Ha 1.09E-05 53.2m 10 Ef -18978.601232Ha -20.4188223Ha 6.51E-06 53.2m 11 Ef -18978.601234Ha -20.4188235Ha 2.32E-06 53.2m 12 Ef -18978.601234Ha -20.4188240Ha 9.85E-07 53.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17204Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12042Ha -3.277eV 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 15.506495 19.659640 17.757415 -0.000551 0.000843 0.000139 df S 13.554760 21.289508 21.546624 0.000444 -0.000508 -0.000246 df Au 16.742699 20.816651 8.704571 0.000033 0.000195 -0.000082 df S 14.315357 20.926223 4.770111 -0.000202 -0.000226 -0.000046 df Au 18.124514 24.167931 13.290926 -0.000717 -0.000430 0.002353 df Au 22.067262 26.637658 16.069948 0.003141 0.001941 0.001665 df Au 13.915866 25.449783 10.115996 -0.000028 0.002330 -0.000332 df Au 14.550782 15.491227 13.081876 0.000126 -0.000701 0.000547 df Au 10.491089 17.735268 15.872693 -0.003592 -0.002754 -0.000085 df Au 15.644895 11.021524 10.276721 -0.003396 -0.002403 0.000137 df Au 23.351668 22.334836 13.457284 -0.001495 0.000613 0.000216 df Au 26.859754 19.905858 16.317548 -0.000354 0.000596 -0.000046 df Au 22.292802 26.544203 10.711380 0.001509 -0.002924 -0.001060 df Au 27.220275 19.738481 10.914584 0.000895 -0.000611 -0.000453 df Au 13.534266 20.964002 12.983704 -0.000008 0.001323 0.001820 df S 7.611166 15.518031 18.598460 0.000288 0.000168 0.000036 df S 30.773431 18.243865 8.493981 0.000161 0.000067 -0.000294 df Au 23.767477 16.547643 13.487987 -0.001254 -0.000419 0.001589 df Au 20.660022 20.778221 17.873462 -0.000620 0.000914 -0.000020 df S 22.368432 22.661285 21.671520 0.000230 -0.000541 -0.000031 df Au 21.957405 19.733135 8.992456 0.000581 0.000274 -0.000393 df S 23.526120 21.779740 5.165962 -0.000240 -0.000425 0.000147 df Au 23.819128 11.961111 16.220865 0.001411 -0.000148 -0.000008 df S 21.976321 30.582777 8.612155 0.000067 0.000356 0.000539 df S 20.982286 30.438395 18.290148 -0.002044 -0.000182 -0.001428 df Au 19.710236 12.941211 13.165205 0.000292 -0.000054 0.000644 df S 27.440805 10.312836 18.431783 -0.000975 0.000212 0.000770 df Au 24.165870 11.864841 10.838744 -0.001295 0.000518 -0.000884 df S 27.831289 9.875875 9.024786 0.000117 0.000101 0.000034 df S 30.664718 18.576655 18.419685 -0.000767 0.000180 0.000902 df Au 15.703400 10.909909 15.635410 0.002930 0.002615 -0.000380 df S 12.580859 8.238968 17.598883 0.000015 -0.000126 0.000290 df S 12.770640 8.900576 7.446417 0.000198 0.000123 0.000105 df S 13.288982 29.126004 7.490587 -0.000455 0.000085 0.000120 df Au 18.896289 15.688735 17.782629 -0.002712 0.000522 0.000802 df S 18.901347 12.852025 21.376600 0.001648 -0.000068 -0.000221 df Au 18.368845 15.742674 8.803810 -0.000246 -0.000400 0.000164 df S 19.664942 13.635983 4.904383 -0.000040 -0.000195 0.000110 df Au 13.331817 25.463158 15.404669 0.000392 -0.003258 -0.000592 df Au 10.422450 17.747000 10.518153 0.002689 0.001812 0.000196 df S 6.978563 15.531557 8.534517 0.000390 0.000365 0.000019 df S 12.258640 29.633731 16.888237 0.000129 -0.000218 -0.000165 df Au 10.151303 11.913686 18.071080 -0.000034 -0.000063 -0.000211 df Au 9.897772 12.250484 7.939752 -0.000302 -0.000294 -0.000303 df Au 16.616831 29.969908 17.675347 -0.000090 0.000564 0.000410 df Au 17.628814 29.822273 8.140312 0.000034 0.000065 0.000033 df Au 29.015283 14.470820 18.571155 0.001168 -0.000166 0.000107 df Au 29.232980 14.087466 8.722113 -0.000405 0.000008 0.000734 df Au 20.333553 9.831984 7.087520 0.000182 0.000144 -0.000078 df S 20.973339 5.689651 8.564535 0.000095 0.000230 -0.000051 df Au 20.569056 5.796420 12.957041 -0.000269 -0.000006 -0.000075 df Au 19.947086 9.169853 19.114000 -0.000210 -0.000112 -0.000133 df S 20.402157 5.124060 17.323073 0.000186 -0.000113 -0.000057 df Au 26.307964 24.352657 7.508932 -0.000047 0.000087 0.000045 df S 29.805931 26.445488 9.322044 -0.000063 0.000235 0.000032 df Au 29.328582 26.219061 13.720417 0.000468 -0.000484 0.000066 df Au 25.860045 24.476630 19.633613 -0.000326 0.000743 -0.000188 df S 29.545033 26.443405 18.140736 -0.000077 -0.000220 0.000167 df Au 10.593476 22.137928 6.872674 -0.000090 -0.000177 -0.000095 df S 6.628169 23.488387 8.374765 0.000246 0.000200 0.000124 df Au 6.871226 23.601690 12.787828 -0.000045 -0.000073 -0.000200 df Au 10.106967 22.635675 19.084530 -0.000106 -0.000119 -0.000009 df S 6.359195 24.068441 17.152420 0.000076 0.000144 -0.000013 df Au 18.841121 18.747779 13.291064 0.002720 0.000222 -0.006024 df C 6.331745 16.799303 5.369170 -0.000093 0.000055 0.000035 df C 13.980717 9.349261 4.221626 -0.000019 0.000012 0.000061 df C 8.288875 16.503249 21.859701 -0.000027 0.000017 0.000027 df C 13.521293 7.428431 20.843327 0.000000 0.000049 0.000058 df C 3.954517 21.716367 18.009011 -0.000098 -0.000050 -0.000019 df C 6.402250 26.827342 7.460737 -0.000076 -0.000065 0.000036 df C 13.822189 17.617614 3.854151 -0.000087 0.000041 0.000058 df C 15.430990 24.108358 22.298270 -0.000017 0.000046 0.000058 df C 10.733006 29.523646 20.003630 -0.000049 -0.000006 -0.000007 df C 21.453224 29.861387 21.682635 -0.000046 -0.000053 0.000018 df C 23.130297 30.416334 5.338804 -0.000076 0.000023 -0.000050 df C 13.146214 28.039283 4.191786 -0.000070 -0.000052 -0.000093 df C 20.906741 23.739147 4.025523 -0.000236 0.000067 -0.000097 df C 29.330061 29.832069 8.740152 0.000043 -0.000028 0.000033 df C 29.025405 29.811168 18.812910 0.000122 -0.000128 0.000094 df C 23.661980 20.031669 23.510657 0.000025 -0.000158 -0.000035 df C 30.790485 19.735470 21.683532 0.000248 0.000452 -0.000426 df C 26.736048 9.420534 21.716300 0.000271 -0.000355 -0.000408 df C 27.197725 8.873222 5.761729 0.000208 -0.000041 -0.000079 df C 30.241146 19.133112 5.178977 -0.000057 -0.000007 -0.000055 df C 22.817316 14.849651 4.124707 -0.000071 0.000048 -0.000016 df C 18.198497 3.913739 7.472999 -0.000030 0.000019 -0.000015 df C 23.619576 4.079206 18.098341 0.000008 -0.000013 0.000090 df C 21.679631 13.597085 23.294964 0.000100 -0.000073 -0.000033 df H 5.337615 15.338430 4.283417 -0.000004 -0.000027 0.000032 df H 8.068668 17.357857 4.394516 -0.000018 0.000001 0.000022 df H 5.114972 18.458217 5.620272 -0.000005 -0.000071 0.000011 df H 12.496732 8.747329 2.903828 -0.000003 -0.000012 0.000001 df H 15.659264 8.152169 3.995159 -0.000005 -0.000013 0.000005 df H 14.498567 11.320923 3.865996 0.000005 -0.000010 -0.000007 df H 10.323678 16.539080 22.233882 0.000012 0.000020 -0.000004 df H 7.352769 15.159832 23.132928 0.000009 0.000013 0.000007 df H 7.502679 18.404565 22.124420 0.000027 0.000002 -0.000001 df H 14.992026 5.972297 20.715952 0.000041 0.000012 0.000009 df H 11.849247 6.663151 21.802118 0.000002 0.000026 0.000018 df H 14.245970 9.070768 21.870882 0.000039 0.000010 0.000005 df H 3.689778 21.808707 20.063772 0.000020 -0.000077 -0.000017 df H 4.526784 19.806443 17.447993 0.000032 -0.000038 -0.000006 df H 2.192631 22.246994 17.053017 0.000023 -0.000058 -0.000025 df H 4.645248 27.576842 8.269183 -0.000005 -0.000003 0.000016 df H 6.310762 26.911124 5.390750 0.000002 0.000000 -0.000014 df H 8.022962 27.913658 8.155473 -0.000016 -0.000007 -0.000017 df H 13.164470 16.475709 5.454401 -0.000003 -0.000011 -0.000018 df H 15.634790 16.874261 3.175140 -0.000005 0.000001 -0.000034 df H 12.425002 17.591009 2.321298 -0.000035 -0.000001 0.000000 df H 15.817698 25.245978 20.607708 -0.000014 0.000011 0.000010 df H 17.227477 23.457789 23.103453 -0.000004 0.000024 -0.000038 df H 14.389437 25.227336 23.701398 -0.000030 0.000000 -0.000014 df H 11.615677 28.123897 21.243964 0.000004 0.000025 -0.000011 df H 8.745597 29.020316 19.694318 0.000016 0.000021 -0.000002 df H 10.867230 31.414357 20.846359 -0.000002 0.000011 -0.000021 df H 20.614289 31.448121 22.722551 0.000035 0.000059 -0.000006 df H 23.498064 29.793070 22.023083 0.000001 0.000037 -0.000021 df H 20.598407 28.075605 22.284241 0.000020 0.000025 -0.000018 df H 22.539787 32.156762 4.376954 -0.000012 -0.000001 -0.000014 df H 22.377826 28.769606 4.346197 -0.000030 -0.000055 -0.000035 df H 25.197405 30.307949 5.389234 -0.000032 -0.000024 -0.000035 df H 11.309206 27.121749 3.902385 -0.000026 -0.000013 0.000001 df H 14.653341 26.686493 3.767862 -0.000007 -0.000022 0.000009 df H 13.309949 29.705192 2.965924 -0.000050 -0.000030 0.000003 df H 21.652468 24.998330 2.556397 -0.000051 0.000066 0.000065 df H 20.042728 24.831238 5.560035 -0.000001 -0.000009 -0.000001 df H 19.489283 22.468737 3.204454 0.000034 0.000006 0.000002 df H 29.420070 30.144131 6.692441 -0.000008 0.000027 0.000051 df H 30.884579 30.848680 9.662295 -0.000038 -0.000005 0.000066 df H 27.514993 30.477697 9.499756 -0.000004 -0.000011 0.000064 df H 27.264755 30.485307 17.957162 0.000138 -0.000014 0.000064 df H 30.642181 30.862235 18.050863 0.000094 -0.000073 -0.000011 df H 28.954791 30.038695 20.873192 0.000116 -0.000051 0.000060 df H 22.059158 19.120039 24.454780 -0.000016 -0.000010 -0.000019 df H 24.964473 20.795325 24.931455 0.000042 -0.000015 -0.000021 df H 24.627705 18.667001 22.290118 0.000069 0.000016 -0.000008 df H 31.206696 21.763774 21.593456 0.000102 -0.000200 -0.000332 df H 32.331884 18.737732 22.648338 -0.000050 -0.000011 0.000057 df H 29.010751 19.424016 22.686473 -0.000045 -0.000233 0.000071 df H 24.929818 8.402347 21.754587 -0.000006 0.000056 -0.000153 df H 26.629254 11.075164 22.951397 -0.000038 0.000096 0.000100 df H 28.275447 8.185144 22.352931 0.000113 0.000225 0.000030 df H 26.168122 7.076663 5.861977 -0.000062 0.000050 -0.000010 df H 29.020460 8.597691 4.812518 -0.000040 0.000015 0.000021 df H 26.059701 10.264160 4.738929 -0.000073 -0.000010 0.000017 df H 30.560538 21.176114 5.026150 -0.000015 0.000017 -0.000008 df H 28.318013 18.684404 4.562142 0.000008 0.000021 -0.000002 df H 31.623780 18.109918 4.019357 -0.000007 0.000024 -0.000006 df H 24.043969 14.908918 5.794797 0.000006 0.000011 0.000016 df H 22.588374 16.765924 3.369644 0.000005 0.000017 0.000030 df H 23.630987 13.610791 2.673581 0.000010 0.000018 0.000000 df H 16.434430 4.783239 8.121298 0.000012 0.000015 -0.000044 df H 18.359694 1.986281 8.219263 0.000011 0.000004 -0.000003 df H 18.259716 3.863973 5.401092 0.000026 0.000003 -0.000009 df H 25.037327 5.445657 17.456240 -0.000008 -0.000056 -0.000006 df H 23.920174 2.253837 17.163088 -0.000059 -0.000011 0.000022 df H 23.725929 3.831628 20.154422 -0.000080 -0.000038 0.000013 df H 23.298990 14.111917 22.113487 0.000020 0.000060 0.000007 df H 22.127690 11.950098 24.469969 0.000039 -0.000009 -0.000018 df H 21.150384 15.184982 24.514420 -0.000010 0.000002 0.000012 df binding energy -20.8187997Ha -566.50861eV -13064.255kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1759318Ha Electrostatic = 5.1130993Ha Exchange-correlation = 7.3380861Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3999757Ha ===================== Total DFT-D energy = -18979.0012098Ha Total Energy Binding E Time Iter Ef -18979.001210Ha -20.8187997Ha 53.4m 14 Df binding energy extrapolated to T=0K -20.8187997 Ha -566.50861 eV Evaluating last optimization step: Predicted energy change = -0.577E-04 Ha Actual energy change = -0.868E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.205684 10.403434 9.396819 2 S 7.172870 11.265922 11.401982 3 Au 8.859855 11.015697 4.606261 4 S 7.575360 11.073680 2.524234 5 Au 9.591080 12.789118 7.033255 6 Au 11.677492 14.096041 8.503850 7 Au 7.363959 13.467445 5.353154 8 Au 7.699942 8.197604 6.922630 9 Au 5.551645 9.385100 8.399467 10 Au 8.278922 5.832339 5.438207 11 Au 12.357170 11.819086 7.121288 12 Au 14.213569 10.533726 8.634875 13 Au 11.796843 14.046587 5.668218 14 Au 14.404349 10.445155 5.775749 15 Au 7.162025 11.093672 6.870680 16 S 4.027656 8.211788 9.841881 17 S 16.284598 9.654238 4.494821 18 Au 12.577207 8.756636 7.137535 19 Au 10.932813 10.995361 9.458229 20 S 11.836864 11.991835 11.468074 21 Au 11.619358 10.442325 4.758603 22 S 12.449486 11.525342 2.733709 23 Au 12.604540 6.329547 8.583712 24 S 11.629368 16.183709 4.557356 25 S 11.103348 16.107305 9.678730 26 Au 10.430208 6.848194 6.966727 27 S 14.521049 5.457318 9.753680 28 Au 12.788028 6.278603 5.735617 29 S 14.727684 5.226088 4.775711 30 S 16.227070 9.830342 9.747277 31 Au 8.309881 5.773275 8.273903 32 S 6.657504 4.359874 9.312928 33 S 6.757931 4.709982 3.940474 34 S 7.032226 15.412817 3.963848 35 Au 9.999485 8.302121 9.410162 36 S 10.002162 6.800999 11.312009 37 Au 9.720374 8.330664 4.658776 38 S 10.406239 7.215852 2.595288 39 Au 7.054894 13.474523 8.151800 40 Au 5.515323 9.391308 5.565967 41 S 3.692896 8.218946 4.516272 42 S 6.486993 15.681495 8.936870 43 Au 5.371838 6.304451 9.562804 44 Au 5.237675 6.482677 4.201536 45 Au 8.793248 15.859392 9.353391 46 Au 9.328767 15.781267 4.307668 47 Au 15.354227 7.657628 9.827432 48 Au 15.469427 7.454766 4.615543 49 Au 10.760053 5.202862 3.750554 50 S 11.098613 3.010834 4.532157 51 Au 10.884676 3.067333 6.856571 52 Au 10.555543 4.852477 10.114693 53 S 10.796356 2.711536 9.166976 54 Au 13.921575 12.886871 3.973556 55 S 15.772619 13.994350 4.933013 56 Au 15.520017 13.874529 7.260532 57 Au 13.684547 12.952475 10.389660 58 S 15.634558 13.993247 9.599664 59 Au 5.605826 11.714887 3.636862 60 S 3.507476 12.429519 4.431735 61 Au 3.636096 12.489476 6.767027 62 Au 5.348376 11.978284 10.099098 63 S 3.365141 12.736470 9.076670 64 Au 9.970292 9.920897 7.033328 65 C 3.350615 8.889808 2.841242 66 C 7.398277 4.947416 2.233988 67 C 4.386284 8.733143 11.567656 68 C 7.155160 3.930956 11.029813 69 C 2.092640 11.491807 9.529958 70 C 3.387925 14.196418 3.948052 71 C 7.314387 9.322840 2.039529 72 C 8.165728 12.757594 11.799736 73 C 5.679662 15.623241 10.585465 74 C 11.352557 15.801965 11.473956 75 C 12.240026 16.095631 2.825173 76 C 6.956677 14.837750 2.218198 77 C 11.063371 12.562216 2.130215 78 C 15.520800 15.786451 4.625089 79 C 15.359583 15.775391 9.955363 80 C 12.521381 10.600303 12.441304 81 C 16.293623 10.443561 11.474431 82 C 14.148107 4.985132 11.491771 83 C 14.392416 4.695507 3.048976 84 C 16.002925 10.124807 2.740597 85 C 12.074404 7.858097 2.182701 86 C 9.630230 2.071062 3.954541 87 C 12.498941 2.158623 9.577229 88 C 11.472367 7.195267 12.327164 89 H 2.824544 8.116748 2.266686 90 H 4.269755 9.185382 2.325478 91 H 2.706727 9.767668 2.974120 92 H 6.612986 4.628887 1.536640 93 H 8.286525 4.313942 2.114147 94 H 7.672311 5.990774 2.045797 95 H 5.463055 8.752104 11.765664 96 H 3.890918 8.022237 12.241418 97 H 3.970247 9.739276 11.707739 98 H 7.933438 3.160403 10.962409 99 H 6.270352 3.525988 11.537184 100 H 7.538643 4.800044 11.573573 101 H 1.952546 11.540671 10.617291 102 H 2.395471 10.481118 9.233080 103 H 1.160290 11.772602 9.024068 104 H 2.458159 14.593036 4.375863 105 H 3.339511 14.240753 2.852662 106 H 4.245569 14.771272 4.315691 107 H 6.966338 8.718570 2.886345 108 H 8.273574 8.929474 1.680212 109 H 6.575028 9.308761 1.228378 110 H 8.370365 13.359596 10.905129 111 H 9.116388 12.413327 12.225821 112 H 7.614562 13.349732 12.542240 113 H 6.146752 14.882525 11.241821 114 H 4.627970 15.356890 10.421784 115 H 5.750691 16.623762 11.031418 116 H 10.908612 16.641629 12.024256 117 H 12.434640 15.765814 11.654113 118 H 10.900207 14.856970 11.792312 119 H 11.927542 17.016626 2.316184 120 H 11.841836 15.224220 2.299908 121 H 13.333892 16.038276 2.851860 122 H 5.984574 14.352211 2.065053 123 H 7.754214 14.121884 1.993867 124 H 7.043322 15.719311 1.569499 125 H 11.457993 13.228547 1.352787 126 H 10.606155 13.140125 2.942244 127 H 10.313284 11.889944 1.695724 128 H 15.568431 15.951587 3.541487 129 H 16.343416 16.324419 5.113066 130 H 14.560307 16.128103 5.027055 131 H 14.427887 16.132130 9.502521 132 H 16.215144 16.331592 9.552105 133 H 15.322216 15.895793 11.045617 134 H 11.673204 10.117889 12.940912 135 H 13.210630 11.004412 13.193158 136 H 13.032420 9.878152 11.795422 137 H 16.513872 11.516893 11.426765 138 H 17.109296 9.915581 11.984984 139 H 15.351828 10.278747 12.005165 140 H 13.192292 4.446331 11.512032 141 H 14.091594 5.860725 12.145356 142 H 14.962722 4.331392 11.828662 143 H 13.847574 3.744809 3.102025 144 H 15.356966 4.549702 2.546675 145 H 13.790200 5.431559 2.507733 146 H 16.171940 11.205917 2.659724 147 H 14.985247 9.887361 2.414181 148 H 16.734584 9.583356 2.126952 149 H 12.723520 7.889460 3.066475 150 H 11.953253 8.872145 1.783139 151 H 12.504980 7.202520 1.414798 152 H 8.696726 2.531181 4.297606 153 H 9.715532 1.051095 4.349447 154 H 9.662625 2.044727 2.858135 155 H 13.249183 2.881717 9.237444 156 H 12.658011 1.192679 9.082315 157 H 12.555221 2.027610 10.665261 158 H 12.329295 7.467705 11.701953 159 H 11.709469 6.323719 12.948950 160 H 11.192301 8.035546 12.972472 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.646E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136820 Norm of Displacement of Cartesian Coordinates: 0.200452 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 118 -18979.0012098 -0.0000868 0.000787 0.048285 Step 118 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.868441E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.787325E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.482845E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601035Ha -20.4186254Ha 1.49E-02 53.4m 1 Ef -18978.594059Ha -20.4116492Ha 1.16E-02 53.5m 2 Ef -18978.602044Ha -20.4196341Ha 2.52E-03 53.5m 3 Ef -18978.601352Ha -20.4189422Ha 1.23E-03 53.5m 4 Ef -18978.601245Ha -20.4188351Ha 8.47E-04 53.5m 5 Ef -18978.601206Ha -20.4187962Ha 5.78E-04 53.5m 6 Ef -18978.601204Ha -20.4187936Ha 8.96E-05 53.6m 7 Ef -18978.601223Ha -20.4188126Ha 3.95E-05 53.6m 8 Ef -18978.601227Ha -20.4188168Ha 1.82E-05 53.6m 9 Ef -18978.601228Ha -20.4188181Ha 1.08E-05 53.6m 10 Ef -18978.601229Ha -20.4188192Ha 6.17E-06 53.6m 11 Ef -18978.601230Ha -20.4188204Ha 2.24E-06 53.7m 12 Ef -18978.601231Ha -20.4188210Ha 9.59E-07 53.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17205Ha -4.682eV Energy of Lowest Unoccupied Molecular Orbital: -0.12045Ha -3.278eV 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 15.507740 19.654873 17.757391 -0.000467 0.000819 0.000056 df S 13.565014 21.294221 21.548152 0.000479 -0.000510 -0.000249 df Au 16.738646 20.817779 8.701425 0.000020 0.000171 -0.000005 df S 14.307199 20.920808 4.765603 -0.000218 -0.000252 -0.000264 df Au 18.129657 24.168384 13.275179 -0.000442 -0.000482 0.002211 df Au 22.063066 26.641197 16.068384 0.003111 0.002113 0.001786 df Au 13.910273 25.444918 10.111771 -0.000112 0.002386 -0.000424 df Au 14.549044 15.495719 13.082864 0.000108 -0.000513 0.000649 df Au 10.489378 17.733241 15.877602 -0.003535 -0.002705 -0.000127 df Au 15.646419 11.027710 10.272667 -0.003337 -0.002413 0.000162 df Au 23.347659 22.335523 13.455757 -0.001401 0.000324 0.000106 df Au 26.849173 19.904011 16.318886 -0.000338 0.000505 -0.000097 df Au 22.297390 26.549890 10.707197 0.001514 -0.002926 -0.001155 df Au 27.216786 19.740872 10.917155 0.000754 -0.000542 -0.000364 df Au 13.533280 20.959576 12.984843 -0.000026 0.001301 0.002031 df S 7.609513 15.517555 18.608325 0.000189 0.000006 0.000043 df S 30.771527 18.236414 8.503409 0.000186 -0.000021 -0.000405 df Au 23.769523 16.539690 13.484025 -0.001231 -0.000718 0.001664 df Au 20.659276 20.773206 17.875754 -0.000828 0.000928 -0.000017 df S 22.371009 22.655538 21.673869 0.000379 -0.000419 -0.000016 df Au 21.955119 19.734261 8.994627 0.000677 0.000333 -0.000295 df S 23.535422 21.779223 5.170927 -0.000022 -0.000392 0.000191 df Au 23.820912 11.956890 16.216818 0.001456 -0.000175 -0.000044 df S 21.987359 30.586264 8.599182 0.000011 0.000420 0.000532 df S 20.977868 30.441273 18.289198 -0.002105 -0.000171 -0.001449 df Au 19.719135 12.940696 13.152255 0.000694 -0.000006 0.000445 df S 27.439429 10.316463 18.436631 -0.001144 0.000416 0.000809 df Au 24.171741 11.856998 10.834449 -0.001504 0.000575 -0.000768 df S 27.836108 9.865508 9.019874 0.000209 0.000055 0.000070 df S 30.654549 18.575900 18.419423 -0.000892 0.000057 0.000635 df Au 15.714107 10.913339 15.628659 0.002930 0.002622 -0.000468 df S 12.589273 8.248788 17.596088 0.000011 -0.000052 0.000260 df S 12.766306 8.909702 7.446356 0.000234 0.000157 0.000113 df S 13.302540 29.119458 7.484276 -0.000241 0.000015 0.000227 df Au 18.895942 15.682231 17.776334 -0.002655 0.000582 0.000831 df S 18.901284 12.843099 21.368310 0.001657 0.000000 -0.000147 df Au 18.363327 15.746003 8.799048 -0.000314 -0.000441 0.000149 df S 19.667772 13.646214 4.896928 -0.000130 0.000056 -0.000093 df Au 13.333061 25.457778 15.399861 0.000307 -0.003328 -0.000580 df Au 10.413514 17.745370 10.522322 0.002699 0.001876 0.000161 df S 6.963431 15.528742 8.546088 0.000251 0.000248 -0.000003 df S 12.257838 29.628955 16.878166 0.000236 -0.000306 -0.000168 df Au 10.156594 11.919975 18.073557 -0.000046 0.000006 -0.000191 df Au 9.887476 12.252492 7.947025 -0.000314 -0.000322 -0.000311 df Au 16.613971 29.969997 17.668046 -0.000124 0.000563 0.000384 df Au 17.640917 29.824014 8.121637 -0.000041 0.000141 -0.000074 df Au 29.015661 14.470068 18.571134 0.001228 -0.000092 0.000512 df Au 29.230927 14.080522 8.722108 -0.000460 0.000083 0.000749 df Au 20.328140 9.840226 7.084714 0.000130 0.000147 -0.000010 df S 20.963381 5.693446 8.557424 0.000195 0.000131 0.000061 df Au 20.571402 5.789768 12.950875 -0.000303 -0.000024 -0.000121 df Au 19.952507 9.160582 19.106812 -0.000198 -0.000115 -0.000179 df S 20.413963 5.113529 17.317177 0.000203 -0.000320 -0.000122 df Au 26.314724 24.352514 7.514686 -0.000119 -0.000005 0.000021 df S 29.811352 26.446252 9.330129 -0.000049 0.000268 -0.000062 df Au 29.325361 26.230289 13.729429 0.000425 -0.000497 0.000228 df Au 25.857419 24.477432 19.636027 -0.000293 0.000669 -0.000155 df S 29.535594 26.460244 18.148729 -0.000086 -0.000214 0.000150 df Au 10.587313 22.134098 6.872964 -0.000082 -0.000138 -0.000012 df S 6.622934 23.487808 8.376686 0.000099 0.000144 -0.000072 df Au 6.873543 23.596778 12.791422 0.000052 -0.000028 -0.000115 df Au 10.114047 22.635694 19.088659 -0.000060 -0.000052 0.000001 df S 6.363929 24.062477 17.157101 0.000048 0.000034 0.000080 df Au 18.839193 18.746793 13.292356 0.002461 0.000237 -0.005865 df C 6.315372 16.795723 5.380724 -0.000043 0.000043 0.000095 df C 13.970263 9.364011 4.220145 -0.000051 0.000032 0.000066 df C 8.295971 16.504054 21.867786 -0.000013 0.000022 0.000060 df C 13.530277 7.435414 20.839880 0.000010 0.000081 0.000108 df C 3.958863 21.712606 18.016942 -0.000092 -0.000014 -0.000001 df C 6.405262 26.829171 7.468499 -0.000064 -0.000053 0.000039 df C 13.812105 17.611585 3.853739 -0.000108 0.000060 0.000060 df C 15.442371 24.114465 22.291431 0.000002 0.000043 0.000049 df C 10.729804 29.524232 19.992654 -0.000062 0.000039 -0.000033 df C 21.442998 29.861866 21.682221 -0.000055 -0.000058 0.000027 df C 23.149155 30.410708 5.329074 -0.000082 -0.000017 -0.000077 df C 13.148744 28.030384 4.186833 -0.000128 -0.000066 -0.000099 df C 20.916450 23.736564 4.023194 -0.000321 0.000125 -0.000205 df C 29.341202 29.832352 8.740225 0.000050 -0.000018 0.000004 df C 28.995237 29.824603 18.822872 0.000190 -0.000084 0.000079 df C 23.669157 20.025446 23.509507 0.000057 -0.000266 -0.000019 df C 30.769922 19.710365 21.691457 0.000046 -0.000144 -0.000550 df C 26.739956 9.437133 21.724301 0.000706 0.000124 -0.000564 df C 27.198777 8.866505 5.756184 0.000207 -0.000069 -0.000105 df C 30.251239 19.131939 5.188627 -0.000051 -0.000002 0.000024 df C 22.825765 14.853976 4.130139 -0.000047 0.000050 0.000015 df C 18.183360 3.924906 7.465529 -0.000110 -0.000025 -0.000041 df C 23.634787 4.080058 18.093107 0.000034 0.000090 0.000109 df C 21.674237 13.594951 23.291363 0.000161 -0.000069 -0.000037 df H 5.319488 15.335279 4.295817 -0.000005 -0.000032 0.000005 df H 8.051960 17.352395 4.404427 -0.000028 -0.000010 0.000010 df H 5.099992 18.455836 5.631260 -0.000016 -0.000053 -0.000006 df H 12.483893 8.764319 2.904015 -0.000004 -0.000013 0.000004 df H 15.648485 8.167579 3.987849 0.000010 -0.000009 -0.000003 df H 14.487390 11.336253 3.866966 0.000012 -0.000030 -0.000000 df H 10.331889 16.542485 22.235561 0.000022 0.000011 -0.000002 df H 7.366080 15.159314 23.144117 0.000027 0.000012 0.000004 df H 7.507919 18.404280 22.135017 0.000024 0.000008 -0.000000 df H 15.002508 5.980869 20.711155 0.000052 0.000004 0.000011 df H 11.858772 6.666997 21.797156 0.000003 0.000010 0.000017 df H 14.253095 9.077367 21.869239 0.000039 -0.000001 -0.000016 df H 3.693860 21.808720 20.071480 0.000021 -0.000067 -0.000019 df H 4.530676 19.801407 17.459622 0.000035 -0.000054 -0.000002 df H 2.197388 22.242018 17.059436 0.000009 -0.000056 -0.000043 df H 4.649506 27.581242 8.277191 0.000004 -0.000011 0.000001 df H 6.314866 26.916815 5.398648 -0.000000 -0.000001 -0.000004 df H 8.027927 27.910723 8.166081 -0.000001 0.000012 0.000009 df H 13.155125 16.471655 5.455720 0.000011 -0.000010 -0.000012 df H 15.624059 16.866966 3.174239 0.000007 -0.000003 -0.000028 df H 12.413780 17.584012 2.321886 -0.000035 0.000009 -0.000005 df H 15.826872 25.249034 20.598216 -0.000017 0.000028 0.000004 df H 17.239553 23.465070 23.095839 -0.000023 0.000021 -0.000034 df H 14.402883 25.236437 23.693704 -0.000019 0.000007 -0.000006 df H 11.609785 28.124594 21.235166 -0.000001 0.000013 0.000003 df H 8.742049 29.022638 19.682535 0.000002 0.000003 -0.000004 df H 10.866139 31.415611 20.833513 0.000015 0.000008 -0.000010 df H 20.599968 31.446689 22.721726 0.000039 0.000058 -0.000009 df H 23.487199 29.795870 22.026660 -0.000004 0.000041 -0.000019 df H 20.589005 28.074770 22.281002 0.000020 0.000031 -0.000015 df H 22.559579 32.147417 4.360041 -0.000030 -0.000011 -0.000025 df H 22.399626 28.760632 4.340260 -0.000011 -0.000008 0.000003 df H 25.216241 30.303513 5.384409 -0.000005 -0.000027 -0.000033 df H 11.309145 27.116475 3.902530 -0.000006 -0.000014 -0.000008 df H 14.651941 26.674071 3.760432 -0.000012 -0.000020 0.000018 df H 13.312943 29.694925 2.959139 -0.000055 -0.000031 -0.000002 df H 21.665800 24.997850 2.557859 -0.000023 0.000082 0.000115 df H 20.046251 24.826627 5.555764 -0.000020 0.000019 0.000024 df H 19.503624 22.464173 3.196948 0.000024 -0.000031 -0.000018 df H 29.437024 30.140471 6.692217 -0.000013 0.000029 0.000056 df H 30.894663 30.848386 9.664795 -0.000033 -0.000015 0.000089 df H 27.524974 30.481685 9.493939 -0.000002 -0.000002 0.000056 df H 27.237686 30.493123 17.956125 0.000115 0.000016 0.000059 df H 30.612961 30.885766 18.077155 0.000076 -0.000068 0.000046 df H 28.906507 30.045691 20.883045 0.000016 -0.000072 0.000036 df H 22.068690 19.110310 24.453882 0.000018 -0.000010 -0.000028 df H 24.971221 20.789896 24.930238 0.000021 -0.000003 -0.000008 df H 24.635905 18.664081 22.286391 0.000076 0.000071 -0.000006 df H 31.176691 21.741838 21.620686 0.000027 -0.000140 -0.000258 df H 32.314277 18.713032 22.651995 -0.000017 0.000041 0.000065 df H 28.990600 19.387156 22.690827 0.000009 -0.000107 0.000107 df H 24.924498 8.434539 21.771126 -0.000097 0.000006 -0.000129 df H 26.651185 11.093102 22.958870 -0.000089 0.000053 0.000127 df H 28.268507 8.186627 22.357132 0.000042 0.000173 0.000005 df H 26.169067 7.069973 5.855620 -0.000067 0.000057 -0.000007 df H 29.020508 8.592312 4.804575 -0.000022 0.000036 0.000020 df H 26.059485 10.258645 4.736395 -0.000081 -0.000009 0.000006 df H 30.574335 21.174690 5.039832 -0.000011 0.000025 -0.000020 df H 28.329424 18.687436 4.564894 0.000025 0.000020 -0.000008 df H 31.635700 18.108589 4.031252 -0.000004 0.000024 -0.000013 df H 24.046137 14.910539 5.804865 0.000010 0.000008 0.000004 df H 22.603700 16.770830 3.374625 0.000012 0.000009 0.000037 df H 23.642964 13.613801 2.682078 0.000026 0.000005 -0.000002 df H 16.421576 4.797493 8.115834 0.000013 0.000018 -0.000051 df H 18.340511 1.996195 8.209153 -0.000011 0.000032 -0.000015 df H 18.243751 3.877814 5.393518 0.000037 0.000002 -0.000024 df H 25.048008 5.451919 17.452841 -0.000025 -0.000071 0.000035 df H 23.941337 2.255725 17.157568 -0.000082 -0.000057 0.000005 df H 23.740657 3.832585 20.149235 -0.000081 -0.000033 0.000014 df H 23.295012 14.110849 22.112644 -0.000013 0.000039 0.000030 df H 22.122532 11.950621 24.469885 0.000039 0.000014 -0.000029 df H 21.138501 15.183557 24.506919 -0.000044 -0.000009 0.000005 df binding energy -20.8188982Ha -566.51129eV -13064.317kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2025975Ha Electrostatic = 5.1396845Ha Exchange-correlation = 7.3381698Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4000773Ha ===================== Total DFT-D energy = -18979.0013083Ha Total Energy Binding E Time Iter Ef -18979.001308Ha -20.8188982Ha 53.8m 14 Df binding energy extrapolated to T=0K -20.8188982 Ha -566.51129 eV Evaluating last optimization step: Predicted energy change = -0.646E-04 Ha Actual energy change = -0.985E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.206342 10.400911 9.396807 2 S 7.178296 11.268417 11.402791 3 Au 8.857710 11.016294 4.604596 4 S 7.571044 11.070815 2.521848 5 Au 9.593801 12.789358 7.024922 6 Au 11.675272 14.097915 8.503023 7 Au 7.361000 13.464871 5.350919 8 Au 7.699023 8.199982 6.923154 9 Au 5.550740 9.384027 8.402065 10 Au 8.279728 5.835613 5.436061 11 Au 12.355049 11.819450 7.120480 12 Au 14.207970 10.532749 8.635582 13 Au 11.799271 14.049597 5.666004 14 Au 14.402503 10.446419 5.777110 15 Au 7.161503 11.091330 6.871283 16 S 4.026781 8.211536 9.847101 17 S 16.283591 9.650294 4.499810 18 Au 12.578290 8.752427 7.135439 19 Au 10.932418 10.992707 9.459442 20 S 11.838228 11.988795 11.469318 21 Au 11.618149 10.442921 4.759751 22 S 12.454409 11.525069 2.736337 23 Au 12.605484 6.327314 8.581570 24 S 11.635209 16.185554 4.550491 25 S 11.101009 16.108828 9.678227 26 Au 10.434917 6.847921 6.959873 27 S 14.520321 5.459237 9.756245 28 Au 12.791134 6.274453 5.733343 29 S 14.730234 5.220602 4.773112 30 S 16.221689 9.829943 9.747139 31 Au 8.315547 5.775091 8.270330 32 S 6.661956 4.365071 9.311449 33 S 6.755638 4.714811 3.940442 34 S 7.039401 15.409353 3.960508 35 Au 9.999302 8.298679 9.406831 36 S 10.002129 6.796276 11.307623 37 Au 9.717454 8.332426 4.656256 38 S 10.407737 7.221265 2.591343 39 Au 7.055552 13.471676 8.149256 40 Au 5.510594 9.390445 5.568173 41 S 3.684889 8.217457 4.522395 42 S 6.486568 15.678968 8.931541 43 Au 5.374638 6.307779 9.564114 44 Au 5.232227 6.483740 4.205385 45 Au 8.791735 15.859439 9.349527 46 Au 9.335171 15.782188 4.297785 47 Au 15.354426 7.657230 9.827421 48 Au 15.468340 7.451091 4.615541 49 Au 10.757188 5.207223 3.749069 50 S 11.093343 3.012842 4.528394 51 Au 10.885917 3.063813 6.853308 52 Au 10.558412 4.847571 10.110889 53 S 10.802604 2.705963 9.163855 54 Au 13.925152 12.886796 3.976600 55 S 15.775488 13.994754 4.937292 56 Au 15.518313 13.880471 7.265301 57 Au 13.683157 12.952899 10.390938 58 S 15.629563 14.002158 9.603894 59 Au 5.602565 11.712860 3.637016 60 S 3.504706 12.429213 4.432751 61 Au 3.637322 12.486877 6.768929 62 Au 5.352123 11.978293 10.101283 63 S 3.367646 12.733315 9.079147 64 Au 9.969272 9.920376 7.034012 65 C 3.341951 8.887914 2.847356 66 C 7.392745 4.955221 2.233205 67 C 4.390039 8.733569 11.571934 68 C 7.159914 3.934651 11.027990 69 C 2.094940 11.489816 9.534155 70 C 3.389518 14.197386 3.952160 71 C 7.309051 9.319649 2.039311 72 C 8.171751 12.760826 11.796117 73 C 5.677968 15.623551 10.579657 74 C 11.347146 15.802219 11.473737 75 C 12.250005 16.092654 2.820024 76 C 6.958016 14.833040 2.215576 77 C 11.068509 12.560849 2.128983 78 C 15.526695 15.786601 4.625128 79 C 15.343619 15.782500 9.960635 80 C 12.525178 10.597010 12.440695 81 C 16.282741 10.430276 11.478625 82 C 14.150175 4.993915 11.496005 83 C 14.392973 4.691952 3.046042 84 C 16.008266 10.124186 2.745703 85 C 12.078875 7.860385 2.185575 86 C 9.622220 2.076971 3.950588 87 C 12.506990 2.159074 9.574460 88 C 11.469512 7.194138 12.325259 89 H 2.814952 8.115080 2.273248 90 H 4.260914 9.182492 2.330722 91 H 2.698799 9.766408 2.979935 92 H 6.606191 4.637878 1.536739 93 H 8.280822 4.322097 2.110279 94 H 7.666396 5.998887 2.046310 95 H 5.467400 8.753906 11.766552 96 H 3.897962 8.021963 12.247339 97 H 3.973020 9.739126 11.713346 98 H 7.938986 3.164940 10.959871 99 H 6.275392 3.528023 11.534558 100 H 7.542413 4.803535 11.572703 101 H 1.954707 11.540678 10.621370 102 H 2.397530 10.478453 9.239234 103 H 1.162808 11.769969 9.027465 104 H 2.460413 14.595365 4.380101 105 H 3.341683 14.243765 2.856841 106 H 4.248196 14.769718 4.321304 107 H 6.961392 8.716424 2.887043 108 H 8.267896 8.925614 1.679735 109 H 6.569090 9.305058 1.228689 110 H 8.375220 13.361213 10.900106 111 H 9.122778 12.417180 12.221792 112 H 7.621677 13.354547 12.538168 113 H 6.143634 14.882894 11.237166 114 H 4.626093 15.358119 10.415549 115 H 5.750113 16.624425 11.024620 116 H 10.901034 16.640871 12.023820 117 H 12.428891 15.767296 11.656007 118 H 10.895232 14.856529 11.790598 119 H 11.938015 17.011680 2.307234 120 H 11.853372 15.219471 2.296767 121 H 13.343860 16.035929 2.849306 122 H 5.984542 14.349420 2.065130 123 H 7.753473 14.115310 1.989935 124 H 7.044906 15.713877 1.565909 125 H 11.465047 13.228293 1.353561 126 H 10.608019 13.137685 2.939984 127 H 10.320874 11.887528 1.691752 128 H 15.577402 15.949650 3.541369 129 H 16.348751 16.324263 5.114389 130 H 14.565589 16.130213 5.023976 131 H 14.413563 16.136266 9.501972 132 H 16.199681 16.344043 9.566019 133 H 15.296665 15.899495 11.050832 134 H 11.678248 10.112741 12.940437 135 H 13.214201 11.001539 13.192514 136 H 13.036760 9.876607 11.793450 137 H 16.497994 11.505285 11.441174 138 H 17.099979 9.902510 11.986919 139 H 15.341165 10.259241 12.007469 140 H 13.189477 4.463366 11.520784 141 H 14.103200 5.870217 12.149311 142 H 14.959050 4.332176 11.830885 143 H 13.848074 3.741269 3.098660 144 H 15.356991 4.546856 2.542472 145 H 13.790086 5.428641 2.506392 146 H 16.179242 11.205163 2.666964 147 H 14.991286 9.888965 2.415638 148 H 16.740892 9.582652 2.133247 149 H 12.724667 7.890318 3.071802 150 H 11.961363 8.874741 1.785775 151 H 12.511318 7.204113 1.419295 152 H 8.689924 2.538724 4.294714 153 H 9.705381 1.056341 4.344097 154 H 9.654177 2.052051 2.854127 155 H 13.254835 2.885031 9.235646 156 H 12.669210 1.193679 9.079394 157 H 12.563015 2.028117 10.662516 158 H 12.327189 7.467140 11.701507 159 H 11.706740 6.323996 12.948906 160 H 11.186013 8.034792 12.968503 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.747E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.158856 Norm of Displacement of Cartesian Coordinates: 0.200052 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 119 -18979.0013083 -0.0000985 0.001072 0.046020 Step 119 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.984968E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.107175E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.460205E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600981Ha -20.4185709Ha 1.49E-02 53.8m 1 Ef -18978.594039Ha -20.4116290Ha 1.16E-02 53.9m 2 Ef -18978.602026Ha -20.4196157Ha 2.53E-03 53.9m 3 Ef -18978.601335Ha -20.4189249Ha 1.23E-03 53.9m 4 Ef -18978.601228Ha -20.4188183Ha 8.47E-04 53.9m 5 Ef -18978.601190Ha -20.4187795Ha 5.76E-04 53.9m 6 Ef -18978.601187Ha -20.4187774Ha 8.97E-05 54.0m 7 Ef -18978.601206Ha -20.4187963Ha 3.96E-05 54.0m 8 Ef -18978.601211Ha -20.4188007Ha 1.84E-05 54.0m 9 Ef -18978.601212Ha -20.4188020Ha 1.08E-05 54.0m 10 Ef -18978.601213Ha -20.4188030Ha 6.51E-06 54.0m 11 Ef -18978.601214Ha -20.4188042Ha 2.34E-06 54.1m 12 Ef -18978.601215Ha -20.4188047Ha 9.96E-07 54.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17206Ha -4.682eV Energy of Lowest Unoccupied Molecular Orbital: -0.12047Ha -3.278eV 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 15.509190 19.649892 17.757919 -0.000343 0.000719 -0.000112 df S 13.576248 21.301705 21.551540 0.000463 -0.000435 -0.000172 df Au 16.735171 20.820311 8.698543 0.000049 0.000113 0.000053 df S 14.301399 20.922120 4.761303 -0.000208 -0.000229 -0.000485 df Au 18.134800 24.169856 13.257736 -0.000070 -0.000520 0.002018 df Au 22.057469 26.645626 16.068160 0.003066 0.002309 0.001931 df Au 13.902609 25.441630 10.108664 -0.000247 0.002512 -0.000573 df Au 14.547548 15.501414 13.084101 0.000078 -0.000248 0.000759 df Au 10.489196 17.732871 15.884443 -0.003395 -0.002588 -0.000132 df Au 15.648496 11.034692 10.268054 -0.003247 -0.002426 0.000175 df Au 23.342036 22.337059 13.454356 -0.001322 -0.000055 -0.000002 df Au 26.837970 19.901818 16.317943 -0.000323 0.000366 -0.000225 df Au 22.300482 26.557719 10.703783 0.001462 -0.002874 -0.001228 df Au 27.212475 19.743997 10.921570 0.000581 -0.000488 -0.000106 df Au 13.532158 20.954026 12.985766 -0.000145 0.000982 0.002167 df S 7.608824 15.518473 18.620461 0.000046 -0.000165 0.000085 df S 30.769013 18.229059 8.514796 0.000213 -0.000129 -0.000517 df Au 23.771849 16.530684 13.479234 -0.001158 -0.001017 0.001763 df Au 20.658987 20.767711 17.878240 -0.001047 0.000942 -0.000066 df S 22.375222 22.649481 21.676129 0.000598 -0.000419 0.000057 df Au 21.951130 19.735855 8.997732 0.000623 0.000321 -0.000122 df S 23.543954 21.778970 5.175870 0.000152 -0.000236 0.000180 df Au 23.823864 11.949623 16.208007 0.001502 -0.000190 -0.000163 df S 21.995227 30.590734 8.585705 -0.000151 0.000450 0.000472 df S 20.972240 30.444458 18.290662 -0.002162 -0.000149 -0.001445 df Au 19.728605 12.940217 13.137688 0.001096 0.000058 0.000224 df S 27.440658 10.314792 18.432881 -0.000984 0.000633 0.000613 df Au 24.178820 11.847669 10.829333 -0.001756 0.000624 -0.000548 df S 27.842630 9.854193 9.013058 0.000344 -0.000033 0.000075 df S 30.644585 18.572360 18.414237 -0.000815 -0.000243 0.000127 df Au 15.726336 10.917498 15.621426 0.002934 0.002609 -0.000571 df S 12.599183 8.260409 17.593078 0.000043 0.000041 0.000253 df S 12.762406 8.918875 7.446476 0.000256 0.000198 0.000128 df S 13.315456 29.112466 7.476466 0.000096 -0.000102 0.000323 df Au 18.895156 15.675337 17.769414 -0.002615 0.000644 0.000849 df S 18.900573 12.836105 21.361589 0.001714 0.000005 -0.000076 df Au 18.359316 15.750012 8.794845 -0.000301 -0.000478 0.000186 df S 19.673020 13.656319 4.890607 -0.000239 0.000398 -0.000337 df Au 13.334161 25.452987 15.396257 0.000175 -0.003269 -0.000450 df Au 10.405721 17.744646 10.525626 0.002800 0.002030 0.000117 df S 6.949473 15.526710 8.555746 0.000076 0.000102 0.000009 df S 12.255796 29.624438 16.869293 0.000332 -0.000404 -0.000198 df Au 10.162752 11.927629 18.077248 -0.000073 0.000079 -0.000184 df Au 9.877921 12.254897 7.953557 -0.000343 -0.000336 -0.000334 df Au 16.609907 29.970773 17.661901 -0.000169 0.000565 0.000362 df Au 17.650939 29.825638 8.102924 -0.000140 0.000211 -0.000157 df Au 28.998074 14.472240 18.561197 0.000881 0.000068 0.000791 df Au 29.230370 14.073136 8.722505 -0.000482 0.000199 0.000763 df Au 20.323223 9.847549 7.084384 0.000097 0.000125 0.000065 df S 20.952683 5.696348 8.555249 0.000231 -0.000019 0.000181 df Au 20.574587 5.782854 12.949869 -0.000287 -0.000073 -0.000127 df Au 19.960198 9.154826 19.101867 -0.000179 -0.000057 -0.000219 df S 20.426787 5.105455 17.316877 0.000202 -0.000420 -0.000108 df Au 26.320909 24.353239 7.518109 -0.000157 -0.000110 -0.000020 df S 29.814968 26.449413 9.334587 -0.000066 0.000295 -0.000154 df Au 29.318637 26.241441 13.734092 0.000327 -0.000522 0.000362 df Au 25.856548 24.477599 19.638216 -0.000291 0.000643 -0.000108 df S 29.526573 26.476602 18.152088 -0.000020 -0.000189 0.000088 df Au 10.582040 22.132636 6.874240 -0.000044 -0.000035 0.000081 df S 6.616840 23.485473 8.379857 -0.000104 0.000031 -0.000272 df Au 6.875169 23.591589 12.796584 0.000145 0.000037 0.000012 df Au 10.122206 22.637179 19.093965 -0.000010 0.000014 -0.000003 df S 6.369134 24.056951 17.163245 -0.000002 -0.000104 0.000176 df Au 18.837473 18.746305 13.294290 0.002208 0.000258 -0.005706 df C 6.304623 16.792216 5.389021 0.000021 0.000005 0.000131 df C 13.961365 9.377234 4.218955 -0.000067 0.000037 0.000056 df C 8.305256 16.506145 21.877845 0.000018 0.000026 0.000082 df C 13.540900 7.441358 20.835300 0.000025 0.000089 0.000136 df C 3.963838 21.709919 18.027598 -0.000045 0.000013 0.000011 df C 6.407050 26.829297 7.477020 -0.000009 -0.000021 0.000039 df C 13.807659 17.612445 3.850517 -0.000107 0.000072 0.000050 df C 15.456565 24.122334 22.284799 0.000027 0.000034 0.000022 df C 10.726635 29.523795 19.983482 -0.000054 0.000072 -0.000053 df C 21.430352 29.860940 21.683979 -0.000039 -0.000032 0.000020 df C 23.165945 30.406830 5.319346 -0.000057 -0.000051 -0.000089 df C 13.152366 28.020667 4.180704 -0.000160 -0.000066 -0.000069 df C 20.927285 23.734763 4.019584 -0.000311 0.000152 -0.000242 df C 29.349773 29.834970 8.737137 0.000058 0.000008 -0.000012 df C 28.965346 29.837603 18.827681 0.000242 -0.000028 0.000022 df C 23.671191 20.019309 23.512535 0.000083 -0.000307 0.000004 df C 30.747308 19.680959 21.696430 -0.000184 -0.000787 -0.000591 df C 26.738491 9.447158 21.723276 0.000918 0.000610 -0.000583 df C 27.200031 8.860526 5.748679 0.000112 -0.000067 -0.000100 df C 30.261583 19.130330 5.199988 -0.000027 0.000012 0.000106 df C 22.837530 14.857024 4.138598 0.000003 0.000034 0.000052 df C 18.168069 3.934124 7.464198 -0.000159 -0.000067 -0.000071 df C 23.650625 4.080639 18.090989 0.000044 0.000154 0.000080 df C 21.665719 13.594397 23.292634 0.000165 -0.000041 -0.000018 df H 5.307061 15.332699 4.304255 -0.000002 -0.000032 -0.000024 df H 8.042494 17.345279 4.412925 -0.000028 -0.000022 -0.000007 df H 5.091743 18.454720 5.637036 -0.000027 -0.000021 -0.000013 df H 12.472868 8.779636 2.904292 -0.000004 -0.000013 0.000011 df H 15.638992 8.180889 3.982024 0.000018 -0.000006 -0.000012 df H 14.478302 11.349851 3.867745 0.000018 -0.000043 0.000010 df H 10.342354 16.547212 22.238611 0.000025 0.000001 0.000000 df H 7.382020 15.160139 23.157635 0.000041 0.000010 0.000005 df H 7.515364 18.405247 22.147935 0.000017 0.000015 0.000003 df H 15.014351 5.988328 20.703874 0.000051 -0.000002 0.000012 df H 11.869972 6.669117 21.790529 0.000014 -0.000004 0.000019 df H 14.261958 9.081980 21.867933 0.000032 -0.000011 -0.000034 df H 3.698878 21.810628 20.081912 0.000011 -0.000043 -0.000022 df H 4.534567 19.797208 17.474307 0.000029 -0.000059 -0.000004 df H 2.202584 22.238223 17.068956 -0.000006 -0.000048 -0.000057 df H 4.652249 27.583883 8.285420 0.000009 -0.000016 -0.000017 df H 6.318141 26.920554 5.407281 -0.000008 0.000002 0.000005 df H 8.031365 27.906296 8.177647 0.000005 0.000027 0.000033 df H 13.151477 16.472898 5.453114 0.000021 -0.000011 -0.000001 df H 15.619962 16.868550 3.171079 0.000012 -0.000006 -0.000021 df H 12.409140 17.583761 2.318853 -0.000028 0.000016 -0.000005 df H 15.839713 25.252622 20.588314 -0.000023 0.000040 -0.000002 df H 17.253906 23.473225 23.088999 -0.000039 0.000012 -0.000013 df H 14.420086 25.248781 23.685720 -0.000006 0.000010 0.000012 df H 11.604702 28.124032 21.227332 -0.000008 0.000000 0.000015 df H 8.738526 29.023548 19.673139 -0.000015 -0.000018 -0.000007 df H 10.864809 31.415568 20.823132 0.000027 0.000004 0.000002 df H 20.582360 31.443058 22.723513 0.000027 0.000046 -0.000018 df H 23.473731 29.797029 22.033312 -0.000014 0.000035 -0.000015 df H 20.576878 28.072186 22.278598 0.000006 0.000030 -0.000011 df H 22.576473 32.139437 4.343032 -0.000049 -0.000025 -0.000037 df H 22.420725 28.753038 4.333850 0.000001 0.000041 0.000035 df H 25.232999 30.302364 5.380290 0.000015 -0.000020 -0.000023 df H 11.310229 27.110427 3.900868 0.000007 -0.000025 -0.000011 df H 14.651600 26.660646 3.752420 -0.000022 -0.000015 0.000016 df H 13.317747 29.683668 2.951010 -0.000054 -0.000029 -0.000013 df H 21.681089 24.995948 2.556498 0.000012 0.000079 0.000135 df H 20.051436 24.824645 5.549142 -0.000048 0.000028 0.000044 df H 19.517963 22.460970 3.189201 0.000006 -0.000059 -0.000041 df H 29.451172 30.139106 6.688836 -0.000014 0.000025 0.000058 df H 30.902238 30.850595 9.663833 -0.000020 -0.000025 0.000100 df H 27.532337 30.487618 9.485131 -0.000010 -0.000000 0.000045 df H 27.210206 30.499890 17.951002 0.000078 0.000038 0.000049 df H 30.583401 30.908759 18.097153 0.000077 -0.000062 0.000133 df H 28.860486 30.052518 20.887674 -0.000077 -0.000108 0.000015 df H 22.069823 19.105378 24.456285 0.000051 -0.000005 -0.000038 df H 24.972656 20.783308 24.933953 -0.000026 0.000008 0.000011 df H 24.636774 18.657277 22.289515 0.000047 0.000105 -0.000013 df H 31.148343 21.715148 21.650338 -0.000067 0.000056 0.000026 df H 32.291273 18.679560 22.653343 0.000052 0.000101 0.000041 df H 28.965908 19.348974 22.688224 0.000065 0.000119 0.000092 df H 24.914746 8.459148 21.776133 -0.000116 -0.000084 -0.000026 df H 26.665087 11.104712 22.956194 -0.000150 -0.000020 0.000092 df H 28.254921 8.181582 22.355467 -0.000041 0.000047 -0.000008 df H 26.170762 7.063666 5.846825 -0.000039 0.000041 -0.000002 df H 29.020428 8.587959 4.793781 0.000006 0.000051 0.000006 df H 26.059636 10.254503 4.732734 -0.000054 -0.000001 -0.000008 df H 30.588009 21.172850 5.055073 -0.000010 0.000028 -0.000032 df H 28.341304 18.689589 4.568919 0.000029 0.000010 -0.000017 df H 31.648279 18.106854 4.045311 -0.000003 0.000020 -0.000024 df H 24.050367 14.911058 5.818807 0.000013 0.000006 -0.000005 df H 22.623191 16.774289 3.381926 0.000013 0.000003 0.000035 df H 23.658852 13.615017 2.694448 0.000037 -0.000004 0.000001 df H 16.408443 4.809372 8.116723 0.000017 0.000021 -0.000048 df H 18.322085 2.004411 8.205671 -0.000027 0.000055 -0.000024 df H 18.227203 3.889146 5.392106 0.000052 0.000000 -0.000032 df H 25.059650 5.456740 17.450796 -0.000048 -0.000071 0.000084 df H 23.961162 2.256825 17.155610 -0.000095 -0.000098 -0.000000 df H 23.758006 3.833995 20.147168 -0.000066 -0.000023 0.000019 df H 23.289641 14.109886 22.118391 -0.000047 0.000015 0.000043 df H 22.111657 11.952640 24.475600 0.000024 0.000033 -0.000030 df H 21.123322 15.184263 24.503403 -0.000066 -0.000021 0.000005 df binding energy -20.8190103Ha -566.51434eV -13064.387kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2259066Ha Electrostatic = 5.1627902Ha Exchange-correlation = 7.3383894Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4002056Ha ===================== Total DFT-D energy = -18979.0014203Ha Total Energy Binding E Time Iter Ef -18979.001420Ha -20.8190103Ha 54.2m 14 Df binding energy extrapolated to T=0K -20.8190103 Ha -566.51434 eV Evaluating last optimization step: Predicted energy change = -0.747E-04 Ha Actual energy change = -0.112E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.207110 10.398275 9.397086 2 S 7.184241 11.272377 11.404584 3 Au 8.855871 11.017634 4.603071 4 S 7.567975 11.071509 2.519573 5 Au 9.596523 12.790137 7.015692 6 Au 11.672310 14.100258 8.502904 7 Au 7.356944 13.463131 5.349275 8 Au 7.698231 8.202995 6.923808 9 Au 5.550643 9.383831 8.405685 10 Au 8.280828 5.839307 5.433620 11 Au 12.352073 11.820263 7.119739 12 Au 14.202042 10.531589 8.635083 13 Au 11.800907 14.053740 5.664198 14 Au 14.400222 10.448073 5.779446 15 Au 7.160910 11.088393 6.871772 16 S 4.026416 8.212022 9.853524 17 S 16.282260 9.646403 4.505836 18 Au 12.579521 8.747661 7.132904 19 Au 10.932265 10.989799 9.460757 20 S 11.840457 11.985589 11.470513 21 Au 11.616038 10.443765 4.761395 22 S 12.458924 11.524935 2.738952 23 Au 12.607046 6.323468 8.576908 24 S 11.639373 16.187919 4.543360 25 S 11.098032 16.110513 9.679002 26 Au 10.439928 6.847668 6.952165 27 S 14.520971 5.458353 9.754261 28 Au 12.794880 6.269516 5.730636 29 S 14.733685 5.214614 4.769505 30 S 16.216416 9.828070 9.744394 31 Au 8.322019 5.777291 8.266503 32 S 6.667201 4.371220 9.309856 33 S 6.753575 4.719666 3.940505 34 S 7.046236 15.405654 3.956375 35 Au 9.998886 8.295031 9.403169 36 S 10.001753 6.792574 11.304066 37 Au 9.715331 8.334547 4.654032 38 S 10.410514 7.226613 2.587998 39 Au 7.056134 13.469141 8.147348 40 Au 5.506470 9.390062 5.569921 41 S 3.677503 8.216381 4.527506 42 S 6.485488 15.676577 8.926845 43 Au 5.377897 6.311830 9.566068 44 Au 5.227170 6.485012 4.208841 45 Au 8.789584 15.859850 9.346275 46 Au 9.340474 15.783048 4.287883 47 Au 15.345120 7.658379 9.822162 48 Au 15.468046 7.447183 4.615751 49 Au 10.754587 5.211099 3.748895 50 S 11.087683 3.014377 4.527243 51 Au 10.887602 3.060155 6.852776 52 Au 10.562482 4.844525 10.108272 53 S 10.809390 2.701691 9.163697 54 Au 13.928425 12.887179 3.978412 55 S 15.777402 13.996427 4.939651 56 Au 15.514755 13.886372 7.267768 57 Au 13.682696 12.952988 10.392096 58 S 15.624790 14.010814 9.605671 59 Au 5.599775 11.712087 3.637691 60 S 3.501481 12.427977 4.434430 61 Au 3.638183 12.484131 6.771660 62 Au 5.356441 11.979079 10.104091 63 S 3.370401 12.730390 9.082398 64 Au 9.968361 9.920118 7.035035 65 C 3.336263 8.886058 2.851747 66 C 7.388036 4.962219 2.232575 67 C 4.394952 8.734676 11.577257 68 C 7.165536 3.937797 11.025566 69 C 2.097573 11.488395 9.539794 70 C 3.390465 14.197453 3.956669 71 C 7.306698 9.320105 2.037606 72 C 8.179262 12.764990 11.792608 73 C 5.676291 15.623320 10.574803 74 C 11.340454 15.801729 11.474667 75 C 12.258890 16.090602 2.814877 76 C 6.959933 14.827898 2.212333 77 C 11.074242 12.559896 2.127072 78 C 15.531231 15.787986 4.623494 79 C 15.327801 15.789380 9.963180 80 C 12.526255 10.593762 12.442298 81 C 16.270775 10.414715 11.481257 82 C 14.149400 4.999221 11.495463 83 C 14.393637 4.688788 3.042070 84 C 16.013740 10.123335 2.751715 85 C 12.085100 7.861998 2.190052 86 C 9.614128 2.081849 3.949883 87 C 12.515372 2.159381 9.573339 88 C 11.465005 7.193845 12.325931 89 H 2.808376 8.113715 2.277714 90 H 4.255905 9.178726 2.335219 91 H 2.694434 9.765817 2.982991 92 H 6.600358 4.645983 1.536885 93 H 8.275798 4.329140 2.107197 94 H 7.661588 6.006083 2.046723 95 H 5.472938 8.756408 11.768166 96 H 3.906397 8.022400 12.254493 97 H 3.976960 9.739637 11.720183 98 H 7.945252 3.168887 10.956018 99 H 6.281319 3.529145 11.531051 100 H 7.547103 4.805977 11.572012 101 H 1.957362 11.541687 10.626890 102 H 2.399589 10.476231 9.247005 103 H 1.165557 11.767961 9.032503 104 H 2.461864 14.596762 4.384455 105 H 3.343416 14.245744 2.861410 106 H 4.250015 14.767376 4.327424 107 H 6.959462 8.717082 2.885664 108 H 8.265728 8.926452 1.678063 109 H 6.566634 9.304926 1.227084 110 H 8.382015 13.363112 10.894867 111 H 9.130374 12.421496 12.218172 112 H 7.630781 13.361080 12.533943 113 H 6.140944 14.882597 11.233020 114 H 4.624229 15.358600 10.410577 115 H 5.749409 16.624403 11.019127 116 H 10.891716 16.638950 12.024765 117 H 12.421763 15.767909 11.659527 118 H 10.888815 14.855161 11.789326 119 H 11.946955 17.007458 2.298234 120 H 11.864537 15.215453 2.293375 121 H 13.352728 16.035320 2.847127 122 H 5.985116 14.346220 2.064250 123 H 7.753293 14.108206 1.985695 124 H 7.047448 15.707921 1.561607 125 H 11.473138 13.227286 1.352840 126 H 10.610763 13.136636 2.936480 127 H 10.328461 11.885833 1.687652 128 H 15.584889 15.948928 3.539580 129 H 16.352760 16.325432 5.113880 130 H 14.569485 16.133353 5.019315 131 H 14.399021 16.139847 9.499261 132 H 16.184039 16.356211 9.576601 133 H 15.272312 15.903108 11.053281 134 H 11.678847 10.110131 12.941709 135 H 13.214961 10.998053 13.194480 136 H 13.037219 9.873006 11.795104 137 H 16.482993 11.491161 11.456865 138 H 17.087806 9.884798 11.987633 139 H 15.328099 10.239036 12.006091 140 H 13.184316 4.476388 11.523433 141 H 14.110556 5.876361 12.147895 142 H 14.951860 4.329507 11.830004 143 H 13.848971 3.737931 3.094007 144 H 15.356949 4.544552 2.536760 145 H 13.790165 5.426449 2.504455 146 H 16.186477 11.204190 2.675029 147 H 14.997572 9.890104 2.417768 148 H 16.747548 9.581735 2.140686 149 H 12.726906 7.890592 3.079180 150 H 11.971677 8.876571 1.789638 151 H 12.519725 7.204756 1.425840 152 H 8.682974 2.545010 4.295185 153 H 9.695630 1.060689 4.342254 154 H 9.645420 2.058047 2.853379 155 H 13.260996 2.887583 9.234564 156 H 12.679701 1.194260 9.078358 157 H 12.572195 2.028863 10.661422 158 H 12.324347 7.466630 11.704549 159 H 11.700985 6.325065 12.951930 160 H 11.177981 8.035166 12.966642 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.727E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.158039 Norm of Displacement of Cartesian Coordinates: 0.165310 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 120 -18979.0014203 -0.0001121 0.000890 0.032185 Step 120 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.112073E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.889993E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.321851E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601001Ha -20.4185913Ha 1.49E-02 54.3m 1 Ef -18978.594011Ha -20.4116008Ha 1.16E-02 54.3m 2 Ef -18978.601997Ha -20.4195869Ha 2.53E-03 54.3m 3 Ef -18978.601306Ha -20.4188955Ha 1.23E-03 54.3m 4 Ef -18978.601200Ha -20.4187903Ha 8.50E-04 54.3m 5 Ef -18978.601162Ha -20.4187515Ha 5.80E-04 54.4m 6 Ef -18978.601159Ha -20.4187493Ha 8.98E-05 54.4m 7 Ef -18978.601178Ha -20.4187681Ha 3.99E-05 54.4m 8 Ef -18978.601183Ha -20.4187729Ha 1.88E-05 54.4m 9 Ef -18978.601184Ha -20.4187743Ha 1.09E-05 54.4m 10 Ef -18978.601185Ha -20.4187751Ha 6.68E-06 54.5m 11 Ef -18978.601186Ha -20.4187761Ha 2.47E-06 54.5m 12 Ef -18978.601187Ha -20.4187765Ha 1.09E-06 54.5m 13 Ef -18978.601187Ha -20.4187767Ha 6.72E-07 54.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17206Ha -4.682eV Energy of Lowest Unoccupied Molecular Orbital: -0.12046Ha -3.278eV 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 15.509873 19.645187 17.759303 -0.000247 0.000571 -0.000338 df S 13.583732 21.308653 21.555887 0.000402 -0.000309 -0.000022 df Au 16.733352 20.823779 8.697176 0.000118 0.000055 0.000062 df S 14.299308 20.927531 4.759114 -0.000176 -0.000161 -0.000618 df Au 18.139383 24.172266 13.242038 0.000336 -0.000534 0.001802 df Au 22.051746 26.650234 16.070189 0.003031 0.002470 0.002062 df Au 13.894267 25.440404 10.108259 -0.000397 0.002676 -0.000703 df Au 14.546670 15.507345 13.085483 0.000032 0.000058 0.000861 df Au 10.490419 17.734021 15.891380 -0.003202 -0.002442 -0.000114 df Au 15.650813 11.041531 10.263425 -0.003154 -0.002435 0.000158 df Au 23.335848 22.339547 13.454705 -0.001312 -0.000369 -0.000050 df Au 26.827917 19.900231 16.317058 -0.000333 0.000243 -0.000371 df Au 22.302166 26.566482 10.703305 0.001352 -0.002766 -0.001226 df Au 27.208731 19.747376 10.927994 0.000464 -0.000471 0.000216 df Au 13.531455 20.948390 12.986690 -0.000329 0.000445 0.002211 df S 7.609098 15.520791 18.631574 -0.000087 -0.000263 0.000169 df S 30.767374 18.223298 8.528138 0.000232 -0.000218 -0.000575 df Au 23.774307 16.522223 13.475657 -0.001061 -0.001286 0.001871 df Au 20.659067 20.762835 17.881487 -0.001188 0.000990 -0.000139 df S 22.379962 22.644447 21.678438 0.000815 -0.000560 0.000169 df Au 21.946204 19.737178 9.001944 0.000389 0.000229 0.000045 df S 23.549033 21.778814 5.180691 0.000203 -0.000008 0.000116 df Au 23.827266 11.940488 16.197473 0.001517 -0.000191 -0.000302 df S 21.999412 30.595132 8.575437 -0.000354 0.000425 0.000366 df S 20.966758 30.447466 18.294982 -0.002195 -0.000115 -0.001429 df Au 19.737279 12.939848 13.124541 0.001405 0.000150 0.000008 df S 27.444063 10.307043 18.422686 -0.000532 0.000767 0.000289 df Au 24.186770 11.838739 10.824900 -0.001965 0.000646 -0.000301 df S 27.850228 9.843996 9.006250 0.000467 -0.000134 0.000036 df S 30.637102 18.567725 18.407229 -0.000542 -0.000510 -0.000332 df Au 15.737717 10.921346 15.614980 0.002942 0.002579 -0.000657 df S 12.608243 8.271038 17.589709 0.000114 0.000116 0.000293 df S 12.759551 8.927396 7.446021 0.000253 0.000227 0.000144 df S 13.325319 29.106615 7.469993 0.000433 -0.000237 0.000370 df Au 18.893606 15.668954 17.763488 -0.002598 0.000675 0.000856 df S 18.898320 12.831571 21.357536 0.001800 -0.000079 -0.000050 df Au 18.358394 15.753493 8.792717 -0.000201 -0.000517 0.000281 df S 19.681169 13.663385 4.887680 -0.000296 0.000706 -0.000540 df Au 13.335245 25.449520 15.394834 0.000032 -0.003122 -0.000271 df Au 10.400731 17.745127 10.527304 0.002944 0.002213 0.000062 df S 6.939415 15.527088 8.561824 -0.000070 -0.000019 0.000058 df S 12.253037 29.621162 16.863662 0.000373 -0.000473 -0.000250 df Au 10.168125 11.934672 18.080750 -0.000106 0.000112 -0.000200 df Au 9.871224 12.258742 7.957212 -0.000379 -0.000328 -0.000360 df Au 16.605650 29.971970 17.658920 -0.000206 0.000570 0.000357 df Au 17.657448 29.826037 8.091354 -0.000222 0.000243 -0.000170 df Au 28.967478 14.476146 18.545108 0.000239 0.000211 0.000689 df Au 29.233428 14.066233 8.725266 -0.000449 0.000310 0.000776 df Au 20.320768 9.851509 7.086185 0.000078 0.000076 0.000124 df S 20.943902 5.697252 8.557766 0.000188 -0.000161 0.000254 df Au 20.578286 5.777974 12.953487 -0.000233 -0.000136 -0.000093 df Au 19.967917 9.153240 19.099958 -0.000177 0.000062 -0.000248 df S 20.438619 5.101744 17.321329 0.000191 -0.000346 0.000006 df Au 26.325295 24.354852 7.518223 -0.000139 -0.000174 -0.000064 df S 29.816571 26.454850 9.332761 -0.000106 0.000290 -0.000209 df Au 29.310091 26.250834 13.731401 0.000200 -0.000526 0.000407 df Au 25.857284 24.476726 19.639245 -0.000311 0.000638 -0.000063 df S 29.519272 26.488629 18.148264 0.000106 -0.000143 -0.000013 df Au 10.579019 22.133271 6.875787 0.000005 0.000087 0.000143 df S 6.612036 23.482705 8.383000 -0.000275 -0.000096 -0.000381 df Au 6.875053 23.588901 12.801190 0.000189 0.000099 0.000131 df Au 10.128358 22.639978 19.098540 0.000021 0.000067 -0.000015 df S 6.373164 24.054996 17.168333 -0.000056 -0.000218 0.000226 df Au 18.836453 18.746433 13.297347 0.002003 0.000282 -0.005581 df C 6.299463 16.791392 5.393338 0.000065 -0.000041 0.000116 df C 13.956588 9.386833 4.217817 -0.000052 0.000023 0.000033 df C 8.313040 16.508944 21.887332 0.000055 0.000025 0.000079 df C 13.549651 7.443748 20.829727 0.000036 0.000059 0.000122 df C 3.967662 21.710894 18.037478 0.000025 0.000021 0.000005 df C 6.407338 26.827886 7.481958 0.000066 0.000025 0.000036 df C 13.809378 17.617371 3.847402 -0.000076 0.000066 0.000036 df C 15.468172 24.128331 22.280679 0.000039 0.000018 -0.000016 df C 10.724326 29.522534 19.978282 -0.000025 0.000074 -0.000052 df C 21.418867 29.858372 21.688106 -0.000004 0.000009 -0.000003 df C 23.175694 30.405141 5.311651 -0.000001 -0.000049 -0.000064 df C 13.158809 28.012703 4.175605 -0.000150 -0.000043 -0.000016 df C 20.935780 23.734012 4.017776 -0.000195 0.000131 -0.000177 df C 29.353128 29.839724 8.729730 0.000062 0.000035 -0.000000 df C 28.942950 29.847317 18.824056 0.000206 0.000011 -0.000045 df C 23.667570 20.014867 23.519863 0.000090 -0.000227 0.000015 df C 30.733181 19.663363 21.696201 -0.000301 -0.001060 -0.000421 df C 26.728693 9.442603 21.713149 0.000741 0.000813 -0.000411 df C 27.202201 8.857171 5.741021 -0.000035 -0.000031 -0.000064 df C 30.270797 19.127938 5.212739 0.000011 0.000028 0.000143 df C 22.851175 14.857944 4.148411 0.000064 -0.000002 0.000080 df C 18.155630 3.938867 7.470711 -0.000142 -0.000080 -0.000087 df C 23.664638 4.080075 18.089604 0.000025 0.000129 0.000007 df C 21.655242 13.594246 23.297794 0.000078 0.000007 0.000017 df H 5.300160 15.333123 4.308448 0.000002 -0.000025 -0.000037 df H 8.039318 17.340427 4.418421 -0.000018 -0.000026 -0.000017 df H 5.089614 18.456649 5.638715 -0.000031 0.000007 -0.000008 df H 12.466816 8.791132 2.903740 -0.000003 -0.000010 0.000016 df H 15.633056 8.189246 3.979097 0.000014 -0.000009 -0.000016 df H 14.474649 11.359351 3.867590 0.000022 -0.000040 0.000017 df H 10.350945 16.552227 22.243041 0.000019 -0.000004 0.000005 df H 7.394804 15.161842 23.169558 0.000046 0.000008 0.000009 df H 7.521475 18.407053 22.159789 0.000008 0.000018 0.000006 df H 15.023801 5.991870 20.694870 0.000036 -0.000001 0.000012 df H 11.878812 6.667555 21.781906 0.000029 -0.000007 0.000018 df H 14.269056 9.082014 21.867303 0.000021 -0.000012 -0.000036 df H 3.703131 21.815862 20.091639 -0.000009 -0.000014 -0.000024 df H 4.536927 19.796804 17.487602 0.000018 -0.000046 -0.000006 df H 2.206369 22.238463 17.078437 -0.000011 -0.000039 -0.000058 df H 4.652871 27.584592 8.289174 0.000005 -0.000013 -0.000030 df H 6.320067 26.920451 5.412212 -0.000015 0.000006 0.000006 df H 8.032489 27.902206 8.184480 -0.000004 0.000025 0.000043 df H 13.153421 16.477180 5.449652 0.000018 -0.000014 0.000010 df H 15.622834 16.875495 3.168896 0.000006 -0.000006 -0.000016 df H 12.411734 17.587385 2.314995 -0.000017 0.000014 -0.000003 df H 15.851723 25.254111 20.581236 -0.000031 0.000040 -0.000006 df H 17.264922 23.478511 23.085693 -0.000040 0.000002 0.000015 df H 14.434500 25.259636 23.679750 0.000003 0.000006 0.000030 df H 11.601664 28.122386 21.222258 -0.000014 -0.000008 0.000015 df H 8.735877 29.023214 19.668431 -0.000024 -0.000027 -0.000007 df H 10.863788 31.414368 20.817573 0.000026 -0.000000 0.000010 df H 20.566025 31.437112 22.728740 0.000004 0.000027 -0.000027 df H 23.461530 29.796232 22.041694 -0.000022 0.000021 -0.000012 df H 20.566057 28.067649 22.277905 -0.000016 0.000022 -0.000005 df H 22.585071 32.134337 4.330084 -0.000058 -0.000037 -0.000042 df H 22.434261 28.748115 4.328761 -0.000003 0.000055 0.000036 df H 25.242719 30.304058 5.376022 0.000010 -0.000004 -0.000015 df H 11.314845 27.105494 3.897455 0.000004 -0.000041 -0.000006 df H 14.655203 26.649650 3.747198 -0.000029 -0.000009 0.000004 df H 13.326635 29.674510 2.944560 -0.000048 -0.000025 -0.000022 df H 21.692837 24.993069 2.554477 0.000030 0.000061 0.000110 df H 20.056812 24.825479 5.544391 -0.000068 0.000005 0.000046 df H 19.527595 22.459893 3.185765 -0.000002 -0.000057 -0.000058 df H 29.458229 30.140645 6.681152 -0.000010 0.000017 0.000058 df H 30.904527 30.856029 9.657411 -0.000012 -0.000029 0.000093 df H 27.534569 30.493956 9.473663 -0.000027 -0.000003 0.000034 df H 27.189238 30.504482 17.940532 0.000056 0.000042 0.000019 df H 30.561065 30.925002 18.103150 0.000108 -0.000062 0.000208 df H 28.828301 30.058984 20.883868 -0.000107 -0.000125 0.000017 df H 22.062215 19.107069 24.462811 0.000051 0.000000 -0.000044 df H 24.968958 20.777288 24.942079 -0.000073 0.000009 0.000028 df H 24.629743 18.647684 22.299974 -0.000007 0.000090 -0.000023 df H 31.135633 21.698209 21.664401 -0.000126 0.000244 0.000286 df H 32.273796 18.655612 22.651680 0.000107 0.000129 -0.000005 df H 28.948560 19.330881 22.681172 0.000092 0.000291 0.000035 df H 24.898782 8.466052 21.764461 -0.000038 -0.000183 0.000074 df H 26.664820 11.100484 22.945626 -0.000184 -0.000063 0.000021 df H 28.234155 8.164602 22.347189 -0.000084 -0.000084 -0.000009 df H 26.173075 7.060104 5.837170 0.000011 0.000008 0.000002 df H 29.021160 8.585600 4.782773 0.000029 0.000051 -0.000016 df H 26.061630 10.253816 4.729167 -0.000004 0.000011 -0.000017 df H 30.598966 21.170368 5.070625 -0.000012 0.000025 -0.000035 df H 28.351999 18.689226 4.575597 0.000014 -0.000006 -0.000027 df H 31.659947 18.104615 4.060822 -0.000004 0.000015 -0.000032 df H 24.057156 14.910526 5.833530 0.000010 0.000007 -0.000007 df H 22.643133 16.775269 3.390021 0.000007 0.000004 0.000021 df H 23.676139 13.614067 2.708017 0.000036 -0.000005 0.000008 df H 16.397923 4.816146 8.125689 0.000020 0.000022 -0.000038 df H 18.308366 2.008893 8.211785 -0.000030 0.000057 -0.000021 df H 18.212053 3.894019 5.398575 0.000059 -0.000003 -0.000026 df H 25.070755 5.458173 17.447234 -0.000061 -0.000054 0.000107 df H 23.975624 2.256525 17.153916 -0.000084 -0.000107 0.000011 df H 23.776166 3.833982 20.145656 -0.000042 -0.000016 0.000024 df H 23.283366 14.107671 22.128565 -0.000060 0.000003 0.000036 df H 22.096686 11.954285 24.485046 0.000004 0.000032 -0.000019 df H 21.108176 15.185820 24.504045 -0.000056 -0.000033 0.000014 df binding energy -20.8191176Ha -566.51726eV -13064.454kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2363964Ha Electrostatic = 5.1730741Ha Exchange-correlation = 7.3386232Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4003409Ha ===================== Total DFT-D energy = -18979.0015277Ha Total Energy Binding E Time Iter Ef -18979.001528Ha -20.8191176Ha 54.6m 15 Df binding energy extrapolated to T=0K -20.8191176 Ha -566.51726 eV Evaluating last optimization step: Predicted energy change = -0.727E-04 Ha Actual energy change = -0.107E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.207471 10.395785 9.397818 2 S 7.188201 11.276053 11.406884 3 Au 8.854908 11.019469 4.602347 4 S 7.566868 11.074373 2.518415 5 Au 9.598948 12.791412 7.007385 6 Au 11.669282 14.102697 8.503978 7 Au 7.352529 13.462482 5.349061 8 Au 7.697766 8.206134 6.924539 9 Au 5.551291 9.384440 8.409356 10 Au 8.282053 5.842927 5.431171 11 Au 12.348799 11.821579 7.119923 12 Au 14.196722 10.530749 8.634615 13 Au 11.801798 14.058377 5.663945 14 Au 14.398240 10.449861 5.782845 15 Au 7.160537 11.085411 6.872260 16 S 4.026561 8.213249 9.859404 17 S 16.281393 9.643354 4.512896 18 Au 12.580821 8.743184 7.131010 19 Au 10.932308 10.987219 9.462475 20 S 11.842966 11.982925 11.471735 21 Au 11.613431 10.444465 4.763624 22 S 12.461612 11.524852 2.741504 23 Au 12.608846 6.318634 8.571334 24 S 11.641588 16.190246 4.537926 25 S 11.095130 16.112105 9.681287 26 Au 10.444518 6.847473 6.945208 27 S 14.522773 5.454253 9.748866 28 Au 12.799088 6.264791 5.728291 29 S 14.737706 5.209218 4.765902 30 S 16.212456 9.825617 9.740686 31 Au 8.328041 5.779327 8.263091 32 S 6.671995 4.376845 9.308073 33 S 6.752064 4.724174 3.940265 34 S 7.051455 15.402557 3.952950 35 Au 9.998066 8.291653 9.400033 36 S 10.000560 6.790175 11.301921 37 Au 9.714844 8.336389 4.652906 38 S 10.414826 7.230352 2.586449 39 Au 7.056708 13.467306 8.146595 40 Au 5.503830 9.390317 5.570809 41 S 3.672181 8.216581 4.530722 42 S 6.484028 15.674844 8.923866 43 Au 5.380740 6.315556 9.567921 44 Au 5.223627 6.487047 4.210775 45 Au 8.787331 15.860483 9.344698 46 Au 9.343919 15.783259 4.281760 47 Au 15.328929 7.660446 9.813648 48 Au 15.469664 7.443530 4.617212 49 Au 10.753288 5.213194 3.749848 50 S 11.083036 3.014856 4.528575 51 Au 10.889560 3.057572 6.854690 52 Au 10.566566 4.843686 10.107262 53 S 10.815652 2.699727 9.166053 54 Au 13.930746 12.888033 3.978472 55 S 15.778250 13.999304 4.938685 56 Au 15.510232 13.891343 7.266345 57 Au 13.683086 12.952525 10.392641 58 S 15.620926 14.017179 9.603648 59 Au 5.598176 11.712422 3.638510 60 S 3.498939 12.426512 4.436093 61 Au 3.638121 12.482709 6.774098 62 Au 5.359696 11.980560 10.106512 63 S 3.372533 12.729356 9.085091 64 Au 9.967822 9.920185 7.036653 65 C 3.333532 8.885622 2.854031 66 C 7.385508 4.967298 2.231972 67 C 4.399071 8.736157 11.582277 68 C 7.170166 3.939062 11.022617 69 C 2.099597 11.488910 9.545022 70 C 3.390617 14.196706 3.959281 71 C 7.307608 9.322711 2.035957 72 C 8.185404 12.768163 11.790427 73 C 5.675069 15.622652 10.572051 74 C 11.334376 15.800370 11.476852 75 C 12.264049 16.089708 2.810805 76 C 6.963342 14.823684 2.209635 77 C 11.078738 12.559498 2.126116 78 C 15.533006 15.790502 4.619574 79 C 15.315950 15.794520 9.961261 80 C 12.524339 10.591411 12.446176 81 C 16.263299 10.405404 11.481135 82 C 14.144215 4.996810 11.490104 83 C 14.394785 4.687013 3.038017 84 C 16.018616 10.122069 2.758463 85 C 12.092321 7.862485 2.195244 86 C 9.607545 2.084359 3.953330 87 C 12.522787 2.159083 9.572606 88 C 11.459460 7.193765 12.328662 89 H 2.804724 8.113939 2.279932 90 H 4.254224 9.176159 2.338128 91 H 2.693308 9.766838 2.983880 92 H 6.597155 4.652067 1.536593 93 H 8.272657 4.333562 2.105648 94 H 7.659654 6.011109 2.046641 95 H 5.477484 8.759061 11.770510 96 H 3.913162 8.023301 12.260802 97 H 3.980193 9.740593 11.726455 98 H 7.950253 3.170761 10.951254 99 H 6.285997 3.528318 11.526488 100 H 7.550859 4.805995 11.571678 101 H 1.959613 11.544457 10.632037 102 H 2.400839 10.476018 9.254040 103 H 1.167560 11.768088 9.037520 104 H 2.462193 14.597138 4.386442 105 H 3.344436 14.245689 2.864019 106 H 4.250610 14.765212 4.331040 107 H 6.960491 8.719348 2.883832 108 H 8.267248 8.930128 1.676908 109 H 6.568007 9.306843 1.225043 110 H 8.388371 13.363900 10.891121 111 H 9.136203 12.424293 12.216422 112 H 7.638409 13.366824 12.530784 113 H 6.139336 14.881726 11.230335 114 H 4.622827 15.358423 10.408086 115 H 5.748869 16.623768 11.016185 116 H 10.883072 16.635803 12.027531 117 H 12.415307 15.767487 11.663962 118 H 10.883089 14.852760 11.788960 119 H 11.951505 17.004759 2.291382 120 H 11.871700 15.212847 2.290681 121 H 13.357872 16.036217 2.844868 122 H 5.987558 14.343610 2.062444 123 H 7.755199 14.102388 1.982932 124 H 7.052152 15.703074 1.558194 125 H 11.479355 13.225762 1.351771 126 H 10.613608 13.137078 2.933965 127 H 10.333558 11.885264 1.685834 128 H 15.588623 15.949743 3.535513 129 H 16.353971 16.328308 5.110482 130 H 14.570667 16.136706 5.013246 131 H 14.387925 16.142276 9.493721 132 H 16.172219 16.364806 9.579775 133 H 15.255280 15.906530 11.051267 134 H 11.674821 10.111025 12.945162 135 H 13.213003 10.994867 13.198780 136 H 13.033499 9.867929 11.800638 137 H 16.476268 11.482197 11.464307 138 H 17.078557 9.872125 11.986753 139 H 15.318918 10.229462 12.002359 140 H 13.175868 4.480042 11.517257 141 H 14.110415 5.874123 12.142302 142 H 14.940872 4.320521 11.825623 143 H 13.850195 3.736046 3.088897 144 H 15.357336 4.543304 2.530934 145 H 13.791221 5.426086 2.502568 146 H 16.192275 11.202876 2.683259 147 H 15.003231 9.889913 2.421302 148 H 16.753722 9.580549 2.148895 149 H 12.730499 7.890311 3.086971 150 H 11.982230 8.877090 1.793922 151 H 12.528873 7.204254 1.433021 152 H 8.677407 2.548595 4.299929 153 H 9.688370 1.063061 4.345490 154 H 9.637404 2.060626 2.856803 155 H 13.266872 2.888341 9.232678 156 H 12.687354 1.194102 9.077461 157 H 12.581805 2.028856 10.660622 158 H 12.321027 7.465458 11.709932 159 H 11.693063 6.325935 12.956929 160 H 11.169966 8.035990 12.966982 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.610E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.138724 Norm of Displacement of Cartesian Coordinates: 0.135519 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 121 -18979.0015277 -0.0001073 0.000860 0.028212 Step 121 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.107323E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.859541E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.282124E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601045Ha -20.4186351Ha 1.49E-02 54.7m 1 Ef -18978.593989Ha -20.4115792Ha 1.16E-02 54.7m 2 Ef -18978.601975Ha -20.4195646Ha 2.53E-03 54.7m 3 Ef -18978.601282Ha -20.4188722Ha 1.23E-03 54.8m 4 Ef -18978.601178Ha -20.4187680Ha 8.53E-04 54.8m 5 Ef -18978.601139Ha -20.4187291Ha 5.85E-04 54.8m 6 Ef -18978.601136Ha -20.4187264Ha 8.98E-05 54.8m 7 Ef -18978.601155Ha -20.4187453Ha 4.01E-05 54.8m 8 Ef -18978.601160Ha -20.4187503Ha 1.90E-05 54.8m 9 Ef -18978.601162Ha -20.4187517Ha 1.10E-05 54.9m 10 Ef -18978.601162Ha -20.4187524Ha 6.66E-06 54.9m 11 Ef -18978.601163Ha -20.4187534Ha 2.51E-06 54.9m 12 Ef -18978.601164Ha -20.4187537Ha 1.12E-06 54.9m 13 Ef -18978.601164Ha -20.4187539Ha 6.94E-07 54.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17205Ha -4.682eV Energy of Lowest Unoccupied Molecular Orbital: -0.12045Ha -3.278eV 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 15.509334 19.640956 17.761477 -0.000222 0.000424 -0.000559 df S 13.585003 21.312268 21.559961 0.000323 -0.000191 0.000156 df Au 16.733347 20.827242 8.697852 0.000194 0.000025 0.000019 df S 14.300331 20.932590 4.759999 -0.000136 -0.000085 -0.000616 df Au 18.143272 24.175124 13.230204 0.000708 -0.000524 0.001596 df Au 22.047283 26.654072 16.074386 0.003027 0.002551 0.002154 df Au 13.886771 25.440895 10.111039 -0.000518 0.002823 -0.000729 df Au 14.546373 15.512544 13.086842 -0.000035 0.000351 0.000944 df Au 10.492053 17.735925 15.896466 -0.003014 -0.002317 -0.000097 df Au 15.652910 11.047387 10.259372 -0.003089 -0.002436 0.000109 df Au 23.330310 22.342584 13.457512 -0.001412 -0.000493 -0.000010 df Au 26.819775 19.899664 16.318729 -0.000387 0.000196 -0.000452 df Au 22.303346 26.574532 10.706395 0.001208 -0.002640 -0.001143 df Au 27.206548 19.750025 10.935204 0.000461 -0.000501 0.000429 df Au 13.531581 20.943632 12.987695 -0.000511 -0.000144 0.002175 df S 7.609455 15.523711 18.638452 -0.000161 -0.000254 0.000275 df S 30.767271 18.219128 8.541848 0.000239 -0.000260 -0.000564 df Au 23.776699 16.515287 13.474673 -0.000989 -0.001489 0.001959 df Au 20.659294 20.759138 17.885660 -0.001208 0.001094 -0.000200 df S 22.384018 22.641019 21.680802 0.000967 -0.000762 0.000261 df Au 21.941868 19.737611 9.007047 0.000056 0.000094 0.000138 df S 23.550672 21.778283 5.185685 0.000148 0.000193 0.000038 df Au 23.829886 11.931496 16.189611 0.001476 -0.000186 -0.000382 df S 22.001406 30.598266 8.570113 -0.000499 0.000357 0.000252 df S 20.962920 30.449677 18.301428 -0.002196 -0.000082 -0.001421 df Au 19.744106 12.939442 13.115126 0.001566 0.000276 -0.000167 df S 27.447627 10.295373 18.412397 -0.000058 0.000748 0.000037 df Au 24.194779 11.831486 10.822201 -0.002047 0.000626 -0.000137 df S 27.857426 9.835768 9.000995 0.000528 -0.000211 -0.000037 df S 30.632728 18.564166 18.402714 -0.000205 -0.000548 -0.000464 df Au 15.746195 10.924009 15.610206 0.002950 0.002536 -0.000700 df S 12.614323 8.278522 17.585906 0.000203 0.000153 0.000374 df S 12.757809 8.934671 7.444811 0.000228 0.000238 0.000155 df S 13.331120 29.103081 7.466940 0.000640 -0.000341 0.000349 df Au 18.891303 15.663374 17.759426 -0.002585 0.000654 0.000856 df S 18.894179 12.828293 21.355587 0.001859 -0.000220 -0.000082 df Au 18.360384 15.755758 8.792967 -0.000057 -0.000551 0.000402 df S 19.690575 13.666220 4.888428 -0.000256 0.000864 -0.000639 df Au 13.336704 25.447542 15.395477 -0.000082 -0.002961 -0.000136 df Au 10.398781 17.746582 10.527337 0.003069 0.002358 0.000009 df S 6.934060 15.530174 8.564402 -0.000138 -0.000075 0.000123 df S 12.250686 29.619621 16.861661 0.000342 -0.000485 -0.000307 df Au 10.171237 11.939530 18.082441 -0.000130 0.000091 -0.000237 df Au 9.868001 12.264064 7.957585 -0.000401 -0.000309 -0.000375 df Au 16.602535 29.973055 17.659626 -0.000224 0.000576 0.000367 df Au 17.660829 29.824972 8.089624 -0.000251 0.000229 -0.000118 df Au 28.939266 14.478055 18.529759 -0.000351 0.000210 0.000211 df Au 29.239670 14.059937 8.730484 -0.000378 0.000370 0.000793 df Au 20.321084 9.851572 7.088313 0.000058 0.000004 0.000150 df S 20.938587 5.696175 8.561423 0.000107 -0.000234 0.000248 df Au 20.581830 5.776261 12.957919 -0.000187 -0.000176 -0.000052 df Au 19.972787 9.153413 19.100155 -0.000207 0.000188 -0.000264 df S 20.448012 5.101392 17.326311 0.000191 -0.000154 0.000166 df Au 26.327854 24.356912 7.516593 -0.000080 -0.000162 -0.000091 df S 29.817403 26.461015 9.326190 -0.000149 0.000244 -0.000211 df Au 29.302822 26.258435 13.723207 0.000094 -0.000489 0.000349 df Au 25.858546 24.475094 19.638914 -0.000335 0.000610 -0.000031 df S 29.513752 26.495733 18.139510 0.000230 -0.000095 -0.000118 df Au 10.578274 22.134762 6.876791 0.000044 0.000167 0.000149 df S 6.609745 23.481040 8.384781 -0.000347 -0.000184 -0.000362 df Au 6.873306 23.590048 12.803337 0.000171 0.000136 0.000198 df Au 10.130854 22.643318 19.100884 0.000031 0.000106 -0.000025 df S 6.375352 24.057822 17.170338 -0.000093 -0.000273 0.000210 df Au 18.836363 18.746968 13.301518 0.001867 0.000309 -0.005499 df C 6.297071 16.794112 5.394804 0.000068 -0.000069 0.000056 df C 13.955994 9.392545 4.216653 -0.000012 0.000000 0.000009 df C 8.315941 16.511214 21.893665 0.000079 0.000016 0.000053 df C 13.553769 7.442230 20.823762 0.000039 0.000002 0.000073 df C 3.969368 21.716286 18.043496 0.000081 0.000016 -0.000018 df C 6.406172 26.825975 7.481127 0.000116 0.000065 0.000032 df C 13.814511 17.621898 3.846886 -0.000030 0.000039 0.000026 df C 15.473428 24.130144 22.279946 0.000027 -0.000002 -0.000048 df C 10.723210 29.521532 19.977057 0.000010 0.000046 -0.000031 df C 21.411624 29.854586 21.693925 0.000025 0.000038 -0.000027 df C 23.177420 30.404243 5.306752 0.000053 -0.000008 -0.000009 df C 13.167570 28.008175 4.173222 -0.000109 -0.000007 0.000032 df C 20.940226 23.733254 4.019670 -0.000032 0.000072 -0.000046 df C 29.352286 29.844981 8.719175 0.000053 0.000044 0.000037 df C 28.929604 29.853352 18.814454 0.000099 0.000021 -0.000075 df C 23.662144 20.012670 23.528578 0.000065 -0.000046 0.000004 df C 30.731991 19.664825 21.692314 -0.000226 -0.000776 -0.000019 df C 26.714396 9.426422 21.700692 0.000284 0.000601 -0.000121 df C 27.205305 8.856184 5.734740 -0.000147 0.000020 -0.000015 df C 30.277725 19.124571 5.225415 0.000044 0.000034 0.000116 df C 22.863657 14.857146 4.156822 0.000108 -0.000044 0.000083 df C 18.147166 3.939542 7.481593 -0.000064 -0.000054 -0.000073 df C 23.675497 4.078779 18.086386 -0.000019 0.000027 -0.000064 df C 21.645406 13.593117 23.302572 -0.000066 0.000050 0.000053 df H 5.295800 15.336964 4.310285 0.000006 -0.000014 -0.000026 df H 8.038322 17.340032 4.420550 -0.000003 -0.000022 -0.000014 df H 5.089956 18.461547 5.639052 -0.000022 0.000013 0.000001 df H 12.465889 8.798469 2.902190 -0.000004 -0.000004 0.000014 df H 15.630888 8.192588 3.978909 0.000001 -0.000018 -0.000011 df H 14.476337 11.364518 3.866444 0.000022 -0.000024 0.000017 df H 10.354063 16.556004 22.247746 0.000008 -0.000001 0.000010 df H 7.399839 15.163080 23.176361 0.000038 0.000009 0.000013 df H 7.522935 18.408534 22.167560 0.000000 0.000015 0.000007 df H 15.028238 5.991120 20.685820 0.000016 0.000007 0.000010 df H 11.882298 6.662519 21.771954 0.000039 -0.000001 0.000014 df H 14.271509 9.077638 21.867193 0.000012 -0.000004 -0.000021 df H 3.705630 21.824188 20.097629 -0.000028 0.000005 -0.000022 df H 4.537128 19.801197 17.495809 0.000007 -0.000021 -0.000003 df H 2.207846 22.243647 17.084793 -0.000004 -0.000035 -0.000047 df H 4.651409 27.584047 8.286547 -0.000006 -0.000005 -0.000033 df H 6.320318 26.916927 5.411249 -0.000016 0.000008 0.000001 df H 8.031235 27.900211 8.183719 -0.000020 0.000010 0.000035 df H 13.157726 16.480997 5.448307 0.000005 -0.000017 0.000013 df H 15.629348 16.881981 3.170113 -0.000009 -0.000001 -0.000014 df H 12.418492 17.590767 2.313064 -0.000006 0.000005 0.000000 df H 15.859170 25.252179 20.578534 -0.000037 0.000026 -0.000004 df H 17.269003 23.479085 23.086757 -0.000026 -0.000003 0.000033 df H 14.441336 25.265567 23.676805 0.000004 -0.000002 0.000036 df H 11.600572 28.120861 21.220389 -0.000017 -0.000009 0.000005 df H 8.734440 29.023026 19.668042 -0.000021 -0.000018 -0.000005 df H 10.863549 31.413248 20.816465 0.000014 -0.000001 0.000010 df H 20.555013 31.429801 22.736751 -0.000019 0.000006 -0.000027 df H 23.453913 29.794024 22.049946 -0.000020 0.000007 -0.000011 df H 20.560003 28.061791 22.279279 -0.000030 0.000013 0.000001 df H 22.584778 32.131323 4.322719 -0.000055 -0.000039 -0.000038 df H 22.437616 28.744972 4.326135 -0.000018 0.000025 0.000007 df H 25.244458 30.305820 5.370830 -0.000016 0.000013 -0.000014 df H 11.322692 27.103164 3.893466 -0.000010 -0.000052 0.000004 df H 14.662665 26.643128 3.746623 -0.000027 -0.000005 -0.000011 df H 13.338981 29.669400 2.941863 -0.000043 -0.000020 -0.000021 df H 21.697970 24.989389 2.554088 0.000020 0.000040 0.000061 df H 20.060995 24.827141 5.544287 -0.000071 -0.000038 0.000028 df H 19.531103 22.459472 3.188722 -0.000000 -0.000025 -0.000063 df H 29.458566 30.143419 6.670271 -0.000002 0.000012 0.000051 df H 30.902628 30.863360 9.646238 -0.000016 -0.000023 0.000069 df H 27.532909 30.499078 9.461224 -0.000040 -0.000007 0.000025 df H 27.176333 30.507098 17.927623 0.000074 0.000029 -0.000025 df H 30.547445 30.933584 18.096463 0.000146 -0.000068 0.000240 df H 28.811941 30.065262 20.874115 -0.000081 -0.000111 0.000036 df H 22.052229 19.112699 24.471606 0.000008 -0.000002 -0.000042 df H 24.964515 20.773384 24.950743 -0.000089 -0.000002 0.000032 df H 24.620091 18.638456 22.313070 -0.000050 0.000028 -0.000027 df H 31.141240 21.698265 21.656596 -0.000120 0.000279 0.000272 df H 32.268823 18.652279 22.648537 0.000106 0.000109 -0.000051 df H 28.945160 19.339041 22.675233 0.000071 0.000299 -0.000033 df H 24.879136 8.460486 21.744880 0.000071 -0.000224 0.000110 df H 26.657731 11.083447 22.934456 -0.000150 -0.000044 -0.000055 df H 28.210826 8.138410 22.336460 -0.000056 -0.000129 -0.000007 df H 26.175226 7.059515 5.828393 0.000056 -0.000023 0.000003 df H 29.023029 8.584395 4.774009 0.000035 0.000036 -0.000034 df H 26.065673 10.256000 4.726460 0.000040 0.000018 -0.000016 df H 30.605994 21.167063 5.084825 -0.000019 0.000017 -0.000027 df H 28.360039 18.686155 4.584505 -0.000009 -0.000015 -0.000030 df H 31.669068 18.101682 4.075768 -0.000005 0.000014 -0.000031 df H 24.065171 14.909674 5.845080 -0.000000 0.000013 -0.000003 df H 22.658961 16.774194 3.396633 -0.000002 0.000008 0.000000 df H 23.690924 13.611869 2.719071 0.000021 0.000002 0.000015 df H 16.391267 4.818459 8.139307 0.000017 0.000023 -0.000028 df H 18.300174 2.010013 8.223994 -0.000021 0.000038 -0.000005 df H 18.199120 3.892817 5.409432 0.000051 -0.000007 -0.000008 df H 25.079973 5.457322 17.440930 -0.000048 -0.000028 0.000087 df H 23.984576 2.255824 17.149178 -0.000055 -0.000075 0.000030 df H 23.792334 3.832007 20.142061 -0.000022 -0.000017 0.000024 df H 23.277224 14.103232 22.136864 -0.000042 0.000004 0.000011 df H 22.082245 11.954287 24.493295 -0.000008 0.000009 -0.000005 df H 21.096944 15.186863 24.505230 -0.000019 -0.000039 0.000028 df binding energy -20.8192061Ha -566.51966eV -13064.510kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2340758Ha Electrostatic = 5.1707093Ha Exchange-correlation = 7.3386902Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4004522Ha ===================== Total DFT-D energy = -18979.0016162Ha Total Energy Binding E Time Iter Ef -18979.001616Ha -20.8192061Ha 55.1m 15 Df binding energy extrapolated to T=0K -20.8192061 Ha -566.51966 eV Evaluating last optimization step: Predicted energy change = -0.610E-04 Ha Actual energy change = -0.885E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.207186 10.393546 9.398969 2 S 7.188874 11.277967 11.409040 3 Au 8.854906 11.021302 4.602705 4 S 7.567409 11.077049 2.518883 5 Au 9.601006 12.792925 7.001123 6 Au 11.666920 14.104727 8.506199 7 Au 7.348563 13.462742 5.350532 8 Au 7.697609 8.208885 6.925259 9 Au 5.552155 9.385447 8.412048 10 Au 8.283163 5.846026 5.429026 11 Au 12.345868 11.823186 7.121409 12 Au 14.192414 10.530449 8.635500 13 Au 11.802422 14.062637 5.665580 14 Au 14.397085 10.451263 5.786661 15 Au 7.160605 11.082893 6.872792 16 S 4.026750 8.214794 9.863044 17 S 16.281339 9.641147 4.520151 18 Au 12.582087 8.739513 7.130490 19 Au 10.932427 10.985263 9.464683 20 S 11.845112 11.981111 11.472986 21 Au 11.611137 10.444694 4.766324 22 S 12.462479 11.524571 2.744146 23 Au 12.610233 6.313876 8.567173 24 S 11.642643 16.191905 4.535109 25 S 11.093100 16.113275 9.684698 26 Au 10.448131 6.847258 6.940226 27 S 14.524659 5.448077 9.743421 28 Au 12.803326 6.260953 5.726862 29 S 14.741515 5.204864 4.763121 30 S 16.210141 9.823734 9.738297 31 Au 8.332528 5.780736 8.260565 32 S 6.675212 4.380805 9.306061 33 S 6.751142 4.728024 3.939624 34 S 7.054525 15.400687 3.951334 35 Au 9.996847 8.288701 9.397883 36 S 9.998369 6.788440 11.300890 37 Au 9.715897 8.337588 4.653038 38 S 10.419803 7.231852 2.586845 39 Au 7.057480 13.466259 8.146935 40 Au 5.502798 9.391087 5.570827 41 S 3.669346 8.218214 4.532086 42 S 6.482784 15.674029 8.922807 43 Au 5.382387 6.318127 9.568816 44 Au 5.221922 6.489863 4.210973 45 Au 8.785683 15.861058 9.345072 46 Au 9.345708 15.782695 4.280845 47 Au 15.314000 7.661457 9.805526 48 Au 15.472967 7.440198 4.619973 49 Au 10.753455 5.213227 3.750973 50 S 11.080223 3.014286 4.530510 51 Au 10.891435 3.056666 6.857036 52 Au 10.569144 4.843778 10.107367 53 S 10.820622 2.699540 9.168689 54 Au 13.932101 12.889123 3.977610 55 S 15.778690 14.002566 4.935207 56 Au 15.506386 13.895365 7.262009 57 Au 13.683753 12.951662 10.392466 58 S 15.618005 14.020938 9.599015 59 Au 5.597781 11.713211 3.639041 60 S 3.497727 12.425631 4.437035 61 Au 3.637197 12.483316 6.775234 62 Au 5.361017 11.982328 10.107753 63 S 3.373691 12.730851 9.086152 64 Au 9.967774 9.920468 7.038860 65 C 3.332266 8.887062 2.854808 66 C 7.385194 4.970321 2.231357 67 C 4.400606 8.737358 11.585628 68 C 7.172346 3.938258 11.019460 69 C 2.100499 11.491764 9.548207 70 C 3.390000 14.195695 3.958842 71 C 7.310324 9.325107 2.035684 72 C 8.188185 12.769122 11.790040 73 C 5.674478 15.622122 10.571403 74 C 11.330543 15.798366 11.479931 75 C 12.264962 16.089233 2.808212 76 C 6.967978 14.821288 2.208374 77 C 11.081090 12.559097 2.127118 78 C 15.532561 15.793284 4.613989 79 C 15.308887 15.797714 9.956180 80 C 12.521467 10.590249 12.450787 81 C 16.262669 10.406177 11.479078 82 C 14.136650 4.988248 11.483512 83 C 14.396427 4.686491 3.034694 84 C 16.022282 10.120287 2.765170 85 C 12.098926 7.862063 2.199695 86 C 9.603067 2.084716 3.959088 87 C 12.528534 2.158397 9.570903 88 C 11.454256 7.193168 12.331190 89 H 2.802417 8.115972 2.280905 90 H 4.253697 9.175950 2.339254 91 H 2.693489 9.769430 2.984058 92 H 6.596665 4.655949 1.535773 93 H 8.271510 4.335331 2.105548 94 H 7.660548 6.013844 2.046034 95 H 5.479134 8.761060 11.773000 96 H 3.915826 8.023957 12.264402 97 H 3.980966 9.741377 11.730567 98 H 7.952601 3.170364 10.946464 99 H 6.287841 3.525653 11.521222 100 H 7.552158 4.803679 11.571620 101 H 1.960935 11.548863 10.635207 102 H 2.400945 10.478342 9.258383 103 H 1.168342 11.770831 9.040883 104 H 2.461420 14.596849 4.385052 105 H 3.344568 14.243824 2.863510 106 H 4.249947 14.764156 4.330637 107 H 6.962769 8.721368 2.883120 108 H 8.270695 8.933560 1.677551 109 H 6.571583 9.308633 1.224021 110 H 8.392311 13.362877 10.889691 111 H 9.138363 12.424597 12.216986 112 H 7.642026 13.369962 12.529225 113 H 6.138758 14.880919 11.229346 114 H 4.622067 15.358324 10.407879 115 H 5.748742 16.623175 11.015599 116 H 10.877244 16.631935 12.031770 117 H 12.411276 15.766319 11.668329 118 H 10.879885 14.849660 11.789687 119 H 11.951350 17.003164 2.287485 120 H 11.873475 15.211184 2.289292 121 H 13.358792 16.037149 2.842121 122 H 5.991711 14.342377 2.060333 123 H 7.759148 14.098936 1.982627 124 H 7.058685 15.700370 1.556767 125 H 11.482071 13.223815 1.351565 126 H 10.615822 13.137957 2.933910 127 H 10.335415 11.885041 1.687399 128 H 15.588802 15.951211 3.529756 129 H 16.352967 16.332187 5.104569 130 H 14.569788 16.139417 5.006664 131 H 14.381096 16.143661 9.486890 132 H 16.165011 16.369348 9.576236 133 H 15.246623 15.909851 11.046106 134 H 11.669537 10.114005 12.949816 135 H 13.210653 10.992802 13.203365 136 H 13.028391 9.863046 11.807568 137 H 16.479234 11.482227 11.460177 138 H 17.075926 9.870361 11.985090 139 H 15.317119 10.233780 11.999217 140 H 13.165472 4.477097 11.506895 141 H 14.106664 5.865108 12.136392 142 H 14.928526 4.306661 11.819945 143 H 13.851333 3.735735 3.084253 144 H 15.358325 4.542666 2.526297 145 H 13.793360 5.427241 2.501135 146 H 16.195995 11.201127 2.690773 147 H 15.007486 9.888287 2.426016 148 H 16.758549 9.578998 2.156803 149 H 12.734740 7.889859 3.093083 150 H 11.990606 8.876521 1.797421 151 H 12.536697 7.203091 1.438870 152 H 8.673885 2.549819 4.307136 153 H 9.684035 1.063653 4.351950 154 H 9.630559 2.059990 2.862548 155 H 13.271750 2.887890 9.229343 156 H 12.692091 1.193731 9.074954 157 H 12.590361 2.027811 10.658720 158 H 12.317776 7.463109 11.714324 159 H 11.685421 6.325936 12.961294 160 H 11.164022 8.036542 12.967609 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.471E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.115553 Norm of Displacement of Cartesian Coordinates: 0.115171 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 122 -18979.0016162 -0.0000885 0.000727 0.026889 Step 122 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.885245E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.726992E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.268886E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601108Ha -20.4186976Ha 1.49E-02 55.1m 1 Ef -18978.593990Ha -20.4115804Ha 1.16E-02 55.1m 2 Ef -18978.601977Ha -20.4195670Ha 2.53E-03 55.2m 3 Ef -18978.601284Ha -20.4188738Ha 1.23E-03 55.2m 4 Ef -18978.601180Ha -20.4187697Ha 8.54E-04 55.2m 5 Ef -18978.601141Ha -20.4187308Ha 5.88E-04 55.2m 6 Ef -18978.601138Ha -20.4187275Ha 8.97E-05 55.2m 7 Ef -18978.601157Ha -20.4187465Ha 4.00E-05 55.3m 8 Ef -18978.601161Ha -20.4187514Ha 1.90E-05 55.3m 9 Ef -18978.601163Ha -20.4187528Ha 1.10E-05 55.3m 10 Ef -18978.601164Ha -20.4187536Ha 6.68E-06 55.3m 11 Ef -18978.601165Ha -20.4187545Ha 2.50E-06 55.3m 12 Ef -18978.601165Ha -20.4187549Ha 1.11E-06 55.4m 13 Ef -18978.601165Ha -20.4187551Ha 6.83E-07 55.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17204Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12043Ha -3.277eV 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 15.508152 19.637266 17.764051 -0.000245 0.000309 -0.000730 df S 13.581705 21.312609 21.563134 0.000245 -0.000113 0.000324 df Au 16.734501 20.830115 8.700070 0.000230 0.000018 -0.000046 df S 14.302942 20.935497 4.763423 -0.000099 -0.000030 -0.000495 df Au 18.146580 24.178093 13.221855 0.001008 -0.000498 0.001414 df Au 22.044574 26.656759 16.079709 0.003055 0.002561 0.002207 df Au 13.880654 25.442577 10.116157 -0.000597 0.002914 -0.000622 df Au 14.546475 15.516664 13.088045 -0.000121 0.000603 0.001001 df Au 10.493294 17.737993 15.899035 -0.002874 -0.002236 -0.000095 df Au 15.654659 11.051873 10.256324 -0.003055 -0.002437 0.000041 df Au 23.325941 22.345848 13.461860 -0.001608 -0.000425 0.000091 df Au 26.813183 19.900085 16.323220 -0.000480 0.000230 -0.000439 df Au 22.304598 26.581114 10.711668 0.001071 -0.002528 -0.001013 df Au 27.205730 19.751563 10.941401 0.000555 -0.000561 0.000444 df Au 13.532606 20.940049 12.988514 -0.000654 -0.000679 0.002063 df S 7.609023 15.526398 18.640070 -0.000169 -0.000177 0.000373 df S 30.767860 18.215939 8.553325 0.000237 -0.000257 -0.000507 df Au 23.778978 16.510021 13.475910 -0.000963 -0.001609 0.002012 df Au 20.659594 20.756522 17.890163 -0.001142 0.001238 -0.000234 df S 22.386822 22.638816 21.683028 0.001040 -0.000916 0.000276 df Au 21.939361 19.737283 9.012427 -0.000246 -0.000028 0.000160 df S 23.551446 21.776948 5.190897 0.000068 0.000297 -0.000018 df Au 23.831188 11.924057 16.186438 0.001378 -0.000188 -0.000370 df S 22.002444 30.599725 8.568390 -0.000534 0.000270 0.000175 df S 20.961341 30.450912 18.308640 -0.002171 -0.000064 -0.001430 df Au 19.748864 12.938844 13.109768 0.001576 0.000420 -0.000267 df S 27.450007 10.282895 18.406480 0.000203 0.000543 -0.000056 df Au 24.202114 11.826066 10.821062 -0.001984 0.000564 -0.000118 df S 27.863081 9.829316 8.997142 0.000518 -0.000248 -0.000118 df S 30.630324 18.562877 18.402426 0.000072 -0.000351 -0.000273 df Au 15.751345 10.925355 15.607259 0.002954 0.002488 -0.000692 df S 12.616966 8.282746 17.581905 0.000283 0.000160 0.000464 df S 12.757007 8.940023 7.443633 0.000201 0.000231 0.000164 df S 13.332980 29.101900 7.466878 0.000676 -0.000390 0.000281 df Au 18.888798 15.658497 17.756843 -0.002558 0.000590 0.000843 df S 18.888919 12.825107 21.354507 0.001839 -0.000351 -0.000142 df Au 18.363941 15.757168 8.794658 0.000082 -0.000564 0.000496 df S 19.698599 13.665722 4.891365 -0.000143 0.000846 -0.000638 df Au 13.338912 25.446873 15.397386 -0.000151 -0.002820 -0.000079 df Au 10.399131 17.748504 10.526225 0.003157 0.002446 -0.000025 df S 6.932611 15.534713 8.564651 -0.000132 -0.000068 0.000175 df S 12.249568 29.619694 16.862353 0.000263 -0.000447 -0.000351 df Au 10.171800 11.942097 18.081706 -0.000139 0.000032 -0.000278 df Au 9.867533 12.269565 7.956138 -0.000401 -0.000293 -0.000377 df Au 16.601255 29.973816 17.662982 -0.000217 0.000579 0.000384 df Au 17.661910 29.823222 8.094216 -0.000227 0.000191 -0.000044 df Au 28.925480 14.475485 18.519255 -0.000624 0.000083 -0.000354 df Au 29.246476 14.054280 8.735972 -0.000304 0.000369 0.000809 df Au 20.322805 9.849160 7.089440 0.000020 -0.000073 0.000148 df S 20.936451 5.694033 8.562983 0.000049 -0.000223 0.000180 df Au 20.584804 5.776923 12.959900 -0.000186 -0.000176 -0.000038 df Au 19.973780 9.152638 19.101066 -0.000256 0.000265 -0.000263 df S 20.454761 5.101981 17.328413 0.000210 0.000034 0.000288 df Au 26.329611 24.358813 7.515777 -0.000013 -0.000091 -0.000095 df S 29.818789 26.466171 9.319342 -0.000178 0.000173 -0.000171 df Au 29.298545 26.265389 13.714616 0.000041 -0.000417 0.000227 df Au 25.859316 24.473649 19.638304 -0.000354 0.000536 -0.000003 df S 29.509067 26.500643 18.130981 0.000296 -0.000059 -0.000192 df Au 10.578828 22.136327 6.877098 0.000067 0.000190 0.000109 df S 6.609465 23.480927 8.384906 -0.000320 -0.000213 -0.000251 df Au 6.871064 23.593976 12.802820 0.000115 0.000149 0.000204 df Au 10.130746 22.646505 19.100963 0.000031 0.000133 -0.000027 df S 6.376481 24.063889 17.169272 -0.000103 -0.000269 0.000140 df Au 18.837232 18.747746 13.306195 0.001797 0.000343 -0.005436 df C 6.295373 16.798774 5.394837 0.000039 -0.000068 -0.000015 df C 13.957413 9.395163 4.215793 0.000032 -0.000018 -0.000001 df C 8.313469 16.512324 21.895815 0.000078 0.000005 0.000019 df C 13.553226 7.438842 20.818235 0.000034 -0.000051 0.000013 df C 3.969685 21.724388 18.045412 0.000096 0.000013 -0.000045 df C 6.403663 26.824489 7.476148 0.000116 0.000085 0.000024 df C 13.820025 17.624496 3.848720 0.000012 -0.000000 0.000019 df C 15.473275 24.128558 22.281492 -0.000004 -0.000020 -0.000063 df C 10.723086 29.521801 19.978384 0.000033 0.000009 0.000002 df C 21.409109 29.850662 21.700371 0.000032 0.000041 -0.000041 df C 23.173773 30.402224 5.303801 0.000065 0.000036 0.000042 df C 13.175771 28.006406 4.173366 -0.000067 0.000023 0.000055 df C 20.942255 23.731084 4.023776 0.000104 0.000004 0.000077 df C 29.350611 29.849006 8.708280 0.000030 0.000029 0.000077 df C 28.921028 29.857831 18.804610 -0.000008 0.000008 -0.000047 df C 23.659606 20.011966 23.535166 0.000006 0.000138 -0.000016 df C 30.738363 19.676287 21.688969 -0.000032 -0.000159 0.000353 df C 26.702675 9.409345 21.692937 -0.000149 0.000141 0.000157 df C 27.208552 8.856084 5.729851 -0.000163 0.000057 0.000020 df C 30.281552 19.120894 5.235883 0.000051 0.000027 0.000046 df C 22.872365 14.855534 4.162090 0.000116 -0.000071 0.000067 df C 18.141829 3.938573 7.491598 0.000034 -0.000003 -0.000031 df C 23.683307 4.077984 18.081602 -0.000063 -0.000084 -0.000092 df C 21.638606 13.591076 23.303267 -0.000185 0.000067 0.000071 df H 5.291927 15.342265 4.311563 0.000006 -0.000007 -0.000002 df H 8.036874 17.342769 4.419925 0.000008 -0.000012 -0.000001 df H 5.090261 18.467506 5.639546 -0.000007 -0.000000 0.000005 df H 12.467459 8.802146 2.900628 -0.000007 0.000003 0.000007 df H 15.630867 8.192795 3.980198 -0.000015 -0.000029 -0.000000 df H 14.480095 11.366455 3.864937 0.000018 -0.000006 0.000011 df H 10.351335 16.557941 22.251166 -0.000000 0.000005 0.000009 df H 7.397057 15.163130 23.177220 0.000023 0.000008 0.000016 df H 7.519278 18.409051 22.170344 -0.000004 0.000007 0.000006 df H 15.027986 5.988320 20.678342 0.000002 0.000015 0.000008 df H 11.880661 6.656301 21.762200 0.000038 0.000009 0.000007 df H 14.269197 9.071684 21.867154 0.000010 0.000009 0.000003 df H 3.707152 21.833744 20.099650 -0.000038 0.000007 -0.000017 df H 4.536080 19.808670 17.498691 0.000003 -0.000003 0.000005 df H 2.207802 22.251997 17.087601 0.000010 -0.000037 -0.000033 df H 4.648221 27.582900 8.279877 -0.000016 0.000005 -0.000025 df H 6.318717 26.912139 5.406093 -0.000007 0.000008 -0.000006 df H 8.027979 27.900637 8.177432 -0.000031 -0.000008 0.000018 df H 13.161406 16.483145 5.449063 -0.000013 -0.000014 0.000007 df H 15.636052 16.885714 3.174097 -0.000021 0.000006 -0.000014 df H 12.425976 17.592966 2.313152 -0.000001 -0.000006 -0.000000 df H 15.862320 25.247836 20.579057 -0.000035 0.000011 0.000002 df H 17.267410 23.476212 23.090644 -0.000005 -0.000001 0.000032 df H 14.441507 25.267146 23.675946 -0.000003 -0.000008 0.000028 df H 11.600540 28.120668 21.221054 -0.000017 -0.000007 -0.000010 df H 8.734027 29.024202 19.670062 -0.000011 0.000004 -0.000001 df H 10.864177 31.413431 20.817859 -0.000002 0.000001 0.000003 df H 20.550146 31.422879 22.745763 -0.000030 -0.000006 -0.000019 df H 23.451362 29.791601 22.057024 -0.000009 0.000002 -0.000013 df H 20.559131 28.055996 22.282402 -0.000030 0.000007 0.000003 df H 22.579111 32.128172 4.318997 -0.000045 -0.000030 -0.000029 df H 22.433393 28.741523 4.325710 -0.000028 -0.000022 -0.000028 df H 25.240876 30.305041 5.364895 -0.000041 0.000023 -0.000019 df H 11.330602 27.102980 3.890165 -0.000021 -0.000052 0.000012 df H 14.670615 26.640082 3.749852 -0.000016 -0.000003 -0.000021 df H 13.351188 29.667350 2.942217 -0.000045 -0.000017 -0.000011 df H 21.698693 24.984325 2.554919 -0.000009 0.000030 0.000016 df H 20.064249 24.827633 5.547062 -0.000065 -0.000074 0.000002 df H 19.531513 22.457324 3.195654 0.000005 0.000014 -0.000059 df H 29.456295 30.144936 6.658933 0.000005 0.000013 0.000040 df H 30.900165 30.870257 9.633395 -0.000024 -0.000011 0.000042 df H 27.530859 30.502491 9.449886 -0.000039 -0.000011 0.000022 df H 27.167088 30.508850 17.917328 0.000119 0.000012 -0.000062 df H 30.537583 30.938842 18.084616 0.000166 -0.000070 0.000222 df H 28.804756 30.072082 20.864122 -0.000041 -0.000080 0.000048 df H 22.047274 19.117471 24.479647 -0.000043 -0.000011 -0.000038 df H 24.963887 20.771894 24.956025 -0.000067 -0.000019 0.000025 df H 24.614329 18.632464 22.322800 -0.000059 -0.000039 -0.000025 df H 31.154223 21.707600 21.640329 -0.000066 0.000171 0.000101 df H 32.273337 18.661931 22.646005 0.000060 0.000064 -0.000080 df H 28.951350 19.357102 22.673967 0.000018 0.000165 -0.000082 df H 24.860841 8.456839 21.730647 0.000122 -0.000160 0.000079 df H 26.656508 11.065544 22.928381 -0.000064 0.000010 -0.000099 df H 28.190731 8.111521 22.328592 0.000013 -0.000067 -0.000010 df H 26.176446 7.060452 5.821073 0.000073 -0.000035 0.000001 df H 29.025362 8.583150 4.767730 0.000024 0.000016 -0.000038 df H 26.070359 10.258922 4.724292 0.000050 0.000017 -0.000007 df H 30.609203 21.163507 5.095957 -0.000026 0.000010 -0.000013 df H 28.364448 18.682057 4.593442 -0.000023 -0.000012 -0.000025 df H 31.674330 18.098476 4.087613 -0.000006 0.000017 -0.000023 df H 24.072185 14.909042 5.851500 -0.000013 0.000020 0.000004 df H 22.668274 16.772112 3.400402 -0.000010 0.000010 -0.000018 df H 23.700508 13.609436 2.725649 0.000002 0.000009 0.000020 df H 16.387780 4.819004 8.152353 0.000005 0.000024 -0.000025 df H 18.295586 2.009667 8.235746 -0.000009 0.000014 0.000014 df H 18.188316 3.889399 5.419398 0.000032 -0.000010 0.000009 df H 25.086775 5.456870 17.434115 -0.000019 -0.000010 0.000040 df H 23.990693 2.256193 17.141905 -0.000023 -0.000024 0.000039 df H 23.804176 3.829371 20.136793 -0.000019 -0.000023 0.000023 df H 23.272419 14.097172 22.138292 -0.000006 0.000009 -0.000013 df H 22.072561 11.953509 24.496970 -0.000003 -0.000018 -0.000001 df H 21.091569 15.187606 24.502880 0.000021 -0.000028 0.000036 df binding energy -20.8192751Ha -566.52154eV -13064.553kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2262200Ha Electrostatic = 5.1630346Ha Exchange-correlation = 7.3385080Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005200Ha ===================== Total DFT-D energy = -18979.0016852Ha Total Energy Binding E Time Iter Ef -18979.001685Ha -20.8192751Ha 55.5m 15 Df binding energy extrapolated to T=0K -20.8192751 Ha -566.52154 eV Evaluating last optimization step: Predicted energy change = -0.471E-04 Ha Actual energy change = -0.690E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.206560 10.391594 9.400331 2 S 7.187129 11.278147 11.410719 3 Au 8.855517 11.022822 4.603879 4 S 7.568791 11.078588 2.520695 5 Au 9.602757 12.794496 6.996704 6 Au 11.665486 14.106150 8.509016 7 Au 7.345326 13.463632 5.353240 8 Au 7.697663 8.211065 6.925895 9 Au 5.552812 9.386542 8.413407 10 Au 8.284089 5.848399 5.427413 11 Au 12.343557 11.824914 7.123710 12 Au 14.188925 10.530672 8.637876 13 Au 11.803085 14.066120 5.668371 14 Au 14.396652 10.452077 5.789940 15 Au 7.161147 11.080997 6.873226 16 S 4.026521 8.216216 9.863900 17 S 16.281650 9.639460 4.526225 18 Au 12.583293 8.736727 7.131144 19 Au 10.932586 10.983879 9.467067 20 S 11.846596 11.979945 11.474164 21 Au 11.609810 10.444520 4.769171 22 S 12.462889 11.523865 2.746904 23 Au 12.610921 6.309939 8.565494 24 S 11.643192 16.192677 4.534197 25 S 11.092264 16.113929 9.688515 26 Au 10.450649 6.846942 6.937390 27 S 14.525918 5.441474 9.740290 28 Au 12.807207 6.258084 5.726260 29 S 14.744507 5.201450 4.761083 30 S 16.208869 9.823051 9.738144 31 Au 8.335253 5.781449 8.259006 32 S 6.676611 4.383040 9.303943 33 S 6.750717 4.730856 3.939001 34 S 7.055509 15.400062 3.951302 35 Au 9.995521 8.286120 9.396517 36 S 9.995585 6.786755 11.300319 37 Au 9.717779 8.338334 4.653932 38 S 10.424050 7.231589 2.588399 39 Au 7.058648 13.465905 8.147946 40 Au 5.502983 9.392104 5.570238 41 S 3.668580 8.220616 4.532218 42 S 6.482192 15.674067 8.923173 43 Au 5.382685 6.319485 9.568427 44 Au 5.221673 6.492774 4.210207 45 Au 8.785006 15.861461 9.346848 46 Au 9.346280 15.781770 4.283275 47 Au 15.306705 7.660097 9.799968 48 Au 15.476568 7.437205 4.622877 49 Au 10.754365 5.211951 3.751570 50 S 11.079093 3.013152 4.531335 51 Au 10.893009 3.057016 6.858084 52 Au 10.569669 4.843367 10.107849 53 S 10.824193 2.699852 9.169801 54 Au 13.933030 12.890128 3.977178 55 S 15.779424 14.005294 4.931583 56 Au 15.504122 13.899045 7.257462 57 Au 13.684160 12.950898 10.392143 58 S 15.615526 14.023536 9.594502 59 Au 5.598075 11.714040 3.639204 60 S 3.497578 12.425572 4.437101 61 Au 3.636010 12.485395 6.774961 62 Au 5.360960 11.984014 10.107795 63 S 3.374288 12.734062 9.085587 64 Au 9.968234 9.920880 7.041335 65 C 3.331368 8.889528 2.854825 66 C 7.385945 4.971706 2.230902 67 C 4.399298 8.737945 11.586766 68 C 7.172058 3.936466 11.016536 69 C 2.100667 11.496051 9.549221 70 C 3.388673 14.194908 3.956207 71 C 7.313242 9.326482 2.036655 72 C 8.188104 12.768283 11.790858 73 C 5.674413 15.622264 10.572105 74 C 11.329212 15.796290 11.483342 75 C 12.263032 16.088164 2.806651 76 C 6.972318 14.820352 2.208450 77 C 11.082164 12.557949 2.129291 78 C 15.531674 15.795414 4.608223 79 C 15.304349 15.800084 9.950971 80 C 12.520124 10.589877 12.454274 81 C 16.266041 10.412243 11.477308 82 C 14.130447 4.979211 11.479408 83 C 14.398146 4.686438 3.032107 84 C 16.024307 10.118341 2.770710 85 C 12.103534 7.861210 2.202483 86 C 9.600242 2.084203 3.964383 87 C 12.532667 2.157976 9.568371 88 C 11.450657 7.192088 12.331558 89 H 2.800367 8.118777 2.281581 90 H 4.252931 9.177398 2.338923 91 H 2.693650 9.772583 2.984319 92 H 6.597495 4.657895 1.534946 93 H 8.271499 4.335440 2.106230 94 H 7.662536 6.014869 2.045237 95 H 5.477691 8.762085 11.774810 96 H 3.914354 8.023983 12.264857 97 H 3.979031 9.741650 11.732041 98 H 7.952468 3.168882 10.942507 99 H 6.286975 3.522363 11.516060 100 H 7.550934 4.800528 11.571600 101 H 1.961740 11.553920 10.636277 102 H 2.400390 10.482297 9.259909 103 H 1.168318 11.775249 9.042369 104 H 2.459733 14.596242 4.381522 105 H 3.343721 14.241290 2.860781 106 H 4.248224 14.764381 4.327311 107 H 6.964716 8.722504 2.883520 108 H 8.274243 8.935535 1.679660 109 H 6.575543 9.309797 1.224067 110 H 8.393978 13.360579 10.889968 111 H 9.137520 12.423076 12.219043 112 H 7.642116 13.370798 12.528771 113 H 6.138741 14.880817 11.229698 114 H 4.621848 15.358946 10.408948 115 H 5.749075 16.623272 11.016337 116 H 10.874669 16.628271 12.036539 117 H 12.409926 15.765036 11.672074 118 H 10.879424 14.846594 11.791339 119 H 11.948351 17.001497 2.285515 120 H 11.871240 15.209359 2.289067 121 H 13.356896 16.036737 2.838980 122 H 5.995897 14.342280 2.058586 123 H 7.763355 14.097324 1.984336 124 H 7.065144 15.699285 1.556954 125 H 11.482454 13.221136 1.352005 126 H 10.617544 13.138218 2.935379 127 H 10.335632 11.883904 1.691067 128 H 15.587600 15.952013 3.523756 129 H 16.351663 16.335837 5.097773 130 H 14.568703 16.141223 5.000664 131 H 14.376204 16.144588 9.481442 132 H 16.159793 16.372130 9.569967 133 H 15.242820 15.913461 11.040818 134 H 11.666915 10.116530 12.954071 135 H 13.210320 10.992013 13.206160 136 H 13.025342 9.859875 11.812717 137 H 16.486105 11.487167 11.451569 138 H 17.078314 9.875469 11.983750 139 H 15.320395 10.243338 11.998546 140 H 13.155790 4.475166 11.499363 141 H 14.106016 5.855634 12.133177 142 H 14.917892 4.292432 11.815782 143 H 13.851979 3.736230 3.080379 144 H 15.359560 4.542008 2.522974 145 H 13.795840 5.428788 2.499988 146 H 16.197693 11.199246 2.696664 147 H 15.009819 9.886119 2.430745 148 H 16.761334 9.577301 2.163071 149 H 12.738452 7.889525 3.096480 150 H 11.995534 8.875419 1.799415 151 H 12.541769 7.201803 1.442351 152 H 8.672040 2.550107 4.314040 153 H 9.681607 1.063470 4.358169 154 H 9.624842 2.058181 2.867822 155 H 13.275350 2.887651 9.225737 156 H 12.695328 1.193926 9.071105 157 H 12.596627 2.026416 10.655932 158 H 12.315234 7.459902 11.715079 159 H 11.680296 6.325525 12.963238 160 H 11.161178 8.036935 12.966365 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.426E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.110837 Norm of Displacement of Cartesian Coordinates: 0.107714 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 123 -18979.0016852 -0.0000690 0.000624 0.024948 Step 123 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.689678E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.623781E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.249478E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601156Ha -20.4187462Ha 1.49E-02 55.6m 1 Ef -18978.594018Ha -20.4116076Ha 1.16E-02 55.6m 2 Ef -18978.602007Ha -20.4195971Ha 2.53E-03 55.6m 3 Ef -18978.601313Ha -20.4189026Ha 1.23E-03 55.6m 4 Ef -18978.601208Ha -20.4187983Ha 8.54E-04 55.6m 5 Ef -18978.601169Ha -20.4187594Ha 5.89E-04 55.7m 6 Ef -18978.601166Ha -20.4187557Ha 8.97E-05 55.7m 7 Ef -18978.601185Ha -20.4187746Ha 4.02E-05 55.7m 8 Ef -18978.601190Ha -20.4187796Ha 1.91E-05 55.7m 9 Ef -18978.601191Ha -20.4187811Ha 1.11E-05 55.7m 10 Ef -18978.601192Ha -20.4187819Ha 6.64E-06 55.7m 11 Ef -18978.601193Ha -20.4187827Ha 2.51E-06 55.8m 12 Ef -18978.601193Ha -20.4187831Ha 1.13E-06 55.8m 13 Ef -18978.601193Ha -20.4187833Ha 6.97E-07 55.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17203Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12042Ha -3.277eV 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 15.507010 19.633730 17.766967 -0.000274 0.000220 -0.000848 df S 13.576046 21.310765 21.565565 0.000167 -0.000075 0.000470 df Au 16.736331 20.832645 8.703246 0.000203 0.000021 -0.000120 df S 14.306250 20.936604 4.768721 -0.000069 0.000001 -0.000283 df Au 18.149940 24.181483 13.214546 0.001269 -0.000462 0.001231 df Au 22.043293 26.658731 16.085559 0.003111 0.002525 0.002231 df Au 13.875363 25.445181 10.122561 -0.000644 0.002943 -0.000423 df Au 14.546824 15.520318 13.089208 -0.000235 0.000833 0.001039 df Au 10.493919 17.740199 15.899649 -0.002791 -0.002198 -0.000102 df Au 15.656198 11.055595 10.254093 -0.003042 -0.002442 -0.000030 df Au 23.322282 22.349677 13.466851 -0.001871 -0.000222 0.000212 df Au 26.806857 19.901517 16.329770 -0.000598 0.000315 -0.000360 df Au 22.306376 26.586986 10.717869 0.000945 -0.002444 -0.000859 df Au 27.205465 19.752696 10.946442 0.000698 -0.000630 0.000293 df Au 13.534608 20.937250 12.989019 -0.000758 -0.001181 0.001873 df S 7.607363 15.528720 18.637049 -0.000128 -0.000065 0.000448 df S 30.768188 18.213395 8.562633 0.000226 -0.000214 -0.000426 df Au 23.781478 16.505646 13.478411 -0.000966 -0.001655 0.002033 df Au 20.659953 20.754408 17.894885 -0.001049 0.001408 -0.000246 df S 22.388361 22.636880 21.685426 0.001044 -0.000987 0.000204 df Au 21.938788 19.736594 9.018016 -0.000469 -0.000115 0.000144 df S 23.553298 21.774680 5.196611 0.000007 0.000307 -0.000042 df Au 23.831511 11.917724 16.187104 0.001244 -0.000207 -0.000271 df S 22.003445 30.599804 8.567720 -0.000461 0.000175 0.000145 df S 20.961987 30.451619 18.316097 -0.002129 -0.000067 -0.001453 df Au 19.752358 12.937967 13.106999 0.001464 0.000574 -0.000300 df S 27.451468 10.270597 18.405038 0.000246 0.000137 -0.000070 df Au 24.209216 11.821645 10.820609 -0.001788 0.000464 -0.000237 df S 27.867422 9.823897 8.993213 0.000454 -0.000252 -0.000189 df S 30.628151 18.563460 18.405487 0.000300 0.000032 0.000057 df Au 15.754203 10.925754 15.605388 0.002952 0.002432 -0.000650 df S 12.616852 8.284910 17.577247 0.000345 0.000151 0.000545 df S 12.756622 8.943891 7.443158 0.000181 0.000211 0.000172 df S 13.332070 29.102189 7.467716 0.000564 -0.000380 0.000182 df Au 18.886407 15.653687 17.754650 -0.002511 0.000503 0.000809 df S 18.883000 12.821450 21.353378 0.001724 -0.000437 -0.000206 df Au 18.368259 15.758471 8.796976 0.000203 -0.000555 0.000544 df S 19.704410 13.663057 4.895439 0.000007 0.000682 -0.000558 df Au 13.342539 25.447150 15.400205 -0.000186 -0.002689 -0.000066 df Au 10.400902 17.750810 10.524484 0.003215 0.002489 -0.000039 df S 6.933618 15.540076 8.564051 -0.000073 -0.000013 0.000208 df S 12.250051 29.620957 16.865012 0.000156 -0.000371 -0.000376 df Au 10.170232 11.943214 18.078452 -0.000135 -0.000044 -0.000312 df Au 9.868634 12.274878 7.954361 -0.000377 -0.000287 -0.000371 df Au 16.601964 29.974483 17.668022 -0.000185 0.000580 0.000402 df Au 17.661746 29.821171 8.100964 -0.000164 0.000149 0.000030 df Au 28.924853 14.469131 18.515237 -0.000617 -0.000094 -0.000745 df Au 29.252287 14.049198 8.740332 -0.000252 0.000319 0.000820 df Au 20.324601 9.845474 7.089510 -0.000049 -0.000141 0.000129 df S 20.936114 5.691349 8.561667 0.000039 -0.000136 0.000070 df Au 20.587501 5.778572 12.958859 -0.000232 -0.000142 -0.000053 df Au 19.971744 9.149873 19.102046 -0.000299 0.000276 -0.000246 df S 20.460100 5.102110 17.327199 0.000243 0.000160 0.000342 df Au 26.331441 24.360416 7.517147 0.000045 0.000009 -0.000074 df S 29.821219 26.469999 9.314912 -0.000187 0.000091 -0.000095 df Au 29.296273 26.273386 13.708528 0.000036 -0.000328 0.000069 df Au 25.859018 24.473066 19.638791 -0.000360 0.000417 0.000035 df S 29.503466 26.506751 18.125416 0.000290 -0.000032 -0.000226 df Au 10.579935 22.137735 6.876989 0.000078 0.000167 0.000043 df S 6.610359 23.481918 8.383851 -0.000224 -0.000193 -0.000086 df Au 6.869023 23.599370 12.800378 0.000047 0.000148 0.000155 df Au 10.129638 22.649371 19.099339 0.000034 0.000149 -0.000024 df S 6.377521 24.071692 17.166071 -0.000092 -0.000225 0.000039 df Au 18.839131 18.748847 13.311262 0.001776 0.000391 -0.005362 df C 6.293272 16.804405 5.394758 -0.000003 -0.000044 -0.000075 df C 13.958769 9.395981 4.215467 0.000065 -0.000027 -0.000000 df C 8.306684 16.512172 21.894182 0.000055 -0.000008 -0.000019 df C 13.549184 7.435098 20.812719 0.000026 -0.000083 -0.000046 df C 3.969495 21.734092 18.044820 0.000072 0.000012 -0.000062 df C 6.400115 26.823487 7.469072 0.000066 0.000080 0.000010 df C 13.824882 17.625631 3.852110 0.000040 -0.000041 0.000012 df C 15.470268 24.124742 22.284462 -0.000039 -0.000035 -0.000059 df C 10.724159 29.523277 19.981469 0.000040 -0.000021 0.000035 df C 21.410179 29.847601 21.707174 0.000019 0.000024 -0.000041 df C 23.167698 30.397519 5.301066 0.000022 0.000055 0.000068 df C 13.182731 28.005015 4.174523 -0.000033 0.000035 0.000056 df C 20.944115 23.726914 4.028180 0.000189 -0.000052 0.000153 df C 29.350612 29.851446 8.697863 -0.000003 -0.000004 0.000101 df C 28.911555 29.863477 18.797501 -0.000067 -0.000017 0.000028 df C 23.661715 20.011720 23.538955 -0.000077 0.000258 -0.000031 df C 30.746474 19.688641 21.688079 0.000151 0.000501 0.000548 df C 26.696012 9.396187 21.691188 -0.000394 -0.000341 0.000365 df C 27.211451 8.856437 5.724845 -0.000090 0.000074 0.000038 df C 30.283084 19.117730 5.244382 0.000028 0.000009 -0.000043 df C 22.877239 14.853344 4.164580 0.000086 -0.000077 0.000043 df C 18.137734 3.937716 7.498629 0.000119 0.000060 0.000028 df C 23.689682 4.078783 18.076528 -0.000091 -0.000151 -0.000065 df C 21.634841 13.588511 23.299281 -0.000234 0.000054 0.000069 df H 5.287234 15.348159 4.313600 0.000005 -0.000005 0.000024 df H 8.033938 17.347178 4.417698 0.000013 -0.000001 0.000015 df H 5.089680 18.473854 5.641187 0.000006 -0.000020 0.000005 df H 12.468984 8.803368 2.899872 -0.000012 0.000008 -0.000003 df H 15.631165 8.191743 3.981975 -0.000026 -0.000038 0.000011 df H 14.483237 11.366634 3.863515 0.000013 0.000006 0.000005 df H 10.343999 16.558085 22.252658 -0.000003 0.000012 0.000004 df H 7.388433 15.161717 23.172991 0.000006 0.000007 0.000016 df H 7.511520 18.408418 22.169059 -0.000004 -0.000003 0.000005 df H 15.024484 5.985240 20.671956 -0.000002 0.000020 0.000006 df H 11.875389 6.650070 21.752525 0.000028 0.000015 0.000000 df H 14.263107 9.065898 21.866443 0.000012 0.000021 0.000025 df H 3.708806 21.843989 20.099288 -0.000036 -0.000005 -0.000011 df H 4.534369 19.817896 17.498210 0.000007 0.000002 0.000016 df H 2.207097 22.262432 17.088448 0.000022 -0.000043 -0.000021 df H 4.643800 27.581277 8.271527 -0.000021 0.000011 -0.000012 df H 6.315560 26.907212 5.398857 0.000009 0.000006 -0.000008 df H 8.023288 27.902776 8.168278 -0.000029 -0.000019 0.000002 df H 13.163629 16.484053 5.451185 -0.000030 -0.000005 -0.000004 df H 15.641850 16.887108 3.179903 -0.000026 0.000011 -0.000012 df H 12.433002 17.594610 2.314598 -0.000002 -0.000012 -0.000004 df H 15.863595 25.241909 20.581669 -0.000025 0.000001 0.000010 df H 17.262643 23.470927 23.096460 0.000015 0.000005 0.000014 df H 14.438004 25.265997 23.676285 -0.000010 -0.000007 0.000012 df H 11.601573 28.121761 21.223661 -0.000015 -0.000004 -0.000023 df H 8.734833 29.026658 19.673615 -0.000000 0.000027 0.000003 df H 10.866061 31.414868 20.820889 -0.000014 0.000004 -0.000007 df H 20.549810 31.417564 22.754795 -0.000027 -0.000008 -0.000008 df H 23.452569 29.790122 22.063498 0.000003 0.000005 -0.000017 df H 20.562082 28.051371 22.287047 -0.000016 0.000005 0.000002 df H 22.571456 32.122563 4.315604 -0.000033 -0.000012 -0.000019 df H 22.425142 28.735617 4.326518 -0.000026 -0.000057 -0.000050 df H 25.234920 30.300262 5.357845 -0.000053 0.000027 -0.000023 df H 11.337521 27.102966 3.887225 -0.000023 -0.000043 0.000014 df H 14.677702 26.637429 3.755414 -0.000001 -0.000003 -0.000022 df H 13.362607 29.665283 2.943147 -0.000053 -0.000014 0.000001 df H 21.698529 24.976985 2.555487 -0.000038 0.000030 -0.000011 df H 20.067702 24.826639 5.550029 -0.000056 -0.000088 -0.000019 df H 19.531905 22.452309 3.203995 0.000007 0.000042 -0.000051 df H 29.455132 30.143794 6.647886 0.000009 0.000019 0.000027 df H 30.899791 30.875778 9.620141 -0.000031 0.000002 0.000019 df H 27.530880 30.505150 9.439236 -0.000026 -0.000009 0.000025 df H 27.155485 30.510982 17.912044 0.000159 0.000003 -0.000086 df H 30.525074 30.945725 18.072334 0.000159 -0.000066 0.000169 df H 28.799281 30.080882 20.856872 -0.000010 -0.000050 0.000044 df H 22.050061 19.118864 24.486344 -0.000073 -0.000021 -0.000039 df H 24.968456 20.772349 24.957267 -0.000019 -0.000035 0.000011 df H 24.614877 18.630047 22.327558 -0.000035 -0.000077 -0.000020 df H 31.166524 21.718013 21.626144 0.000007 -0.000004 -0.000090 df H 32.281730 18.674472 22.644757 -0.000001 0.000010 -0.000082 df H 28.961096 19.372838 22.677588 -0.000029 -0.000039 -0.000094 df H 24.845531 8.461539 21.725898 0.000106 -0.000007 0.000011 df H 26.666018 11.051810 22.928262 0.000034 0.000060 -0.000094 df H 28.174554 8.086573 22.324708 0.000078 0.000056 -0.000017 df H 26.176534 7.062314 5.813679 0.000061 -0.000027 -0.000002 df H 29.027564 8.581966 4.762031 0.000004 0.000000 -0.000029 df H 26.074795 10.262128 4.721559 0.000029 0.000010 0.000003 df H 30.610236 21.160442 5.104809 -0.000031 0.000010 0.000001 df H 28.366192 18.678603 4.601602 -0.000024 -0.000001 -0.000012 df H 31.676619 18.095599 4.096851 -0.000006 0.000022 -0.000010 df H 24.077503 14.908453 5.853629 -0.000021 0.000028 0.000010 df H 22.671988 16.769342 3.401671 -0.000014 0.000007 -0.000030 df H 23.705232 13.606791 2.728493 -0.000012 0.000010 0.000021 df H 16.385799 4.819771 8.162945 -0.000010 0.000023 -0.000028 df H 18.291916 2.009172 8.243868 -0.000002 -0.000007 0.000027 df H 18.178261 3.886695 5.426349 0.000007 -0.000012 0.000016 df H 25.092029 5.458912 17.428813 0.000013 -0.000004 -0.000011 df H 23.997138 2.258642 17.133896 -0.000000 0.000023 0.000030 df H 23.812433 3.827713 20.131257 -0.000026 -0.000030 0.000018 df H 23.269062 14.089755 22.132480 0.000034 0.000012 -0.000026 df H 22.067566 11.952971 24.496323 0.000017 -0.000035 -0.000007 df H 21.091078 15.188722 24.495508 0.000046 -0.000007 0.000031 df binding energy -20.8193380Ha -566.52325eV -13064.593kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2183885Ha Electrostatic = 5.1555491Ha Exchange-correlation = 7.3381338Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005547Ha ===================== Total DFT-D energy = -18979.0017480Ha Total Energy Binding E Time Iter Ef -18979.001748Ha -20.8193380Ha 55.9m 15 Df binding energy extrapolated to T=0K -20.8193380 Ha -566.52325 eV Evaluating last optimization step: Predicted energy change = -0.426E-04 Ha Actual energy change = -0.629E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.205956 10.389722 9.401874 2 S 7.184134 11.277171 11.412005 3 Au 8.856485 11.024161 4.605560 4 S 7.570541 11.079174 2.523498 5 Au 9.604535 12.796289 6.992837 6 Au 11.664809 14.107193 8.512111 7 Au 7.342526 13.465010 5.356629 8 Au 7.697848 8.212998 6.926511 9 Au 5.553143 9.387709 8.413732 10 Au 8.284903 5.850369 5.426232 11 Au 12.341620 11.826940 7.126351 12 Au 14.185578 10.531429 8.641342 13 Au 11.804026 14.069227 5.671652 14 Au 14.396512 10.452677 5.792608 15 Au 7.162206 11.079516 6.873493 16 S 4.025643 8.217445 9.862301 17 S 16.281824 9.638113 4.531150 18 Au 12.584616 8.734412 7.132468 19 Au 10.932777 10.982760 9.469565 20 S 11.847410 11.978921 11.475433 21 Au 11.609507 10.444156 4.772129 22 S 12.463868 11.522664 2.749928 23 Au 12.611092 6.306588 8.565847 24 S 11.643722 16.192719 4.533842 25 S 11.092606 16.114303 9.692461 26 Au 10.452498 6.846477 6.935925 27 S 14.526691 5.434966 9.739527 28 Au 12.810966 6.255745 5.726020 29 S 14.746804 5.198582 4.759003 30 S 16.207719 9.823360 9.739764 31 Au 8.336765 5.781660 8.258016 32 S 6.676550 4.384186 9.301479 33 S 6.750514 4.732903 3.938750 34 S 7.055028 15.400215 3.951745 35 Au 9.994256 8.283574 9.395356 36 S 9.992453 6.784819 11.299721 37 Au 9.720064 8.339024 4.655159 38 S 10.427125 7.230178 2.590555 39 Au 7.060568 13.466052 8.149438 40 Au 5.503920 9.393324 5.569317 41 S 3.669112 8.223454 4.531900 42 S 6.482448 15.674735 8.924580 43 Au 5.381855 6.320077 9.566705 44 Au 5.222256 6.495586 4.209267 45 Au 8.785381 15.861813 9.349515 46 Au 9.346194 15.780684 4.286845 47 Au 15.306373 7.656734 9.797842 48 Au 15.479643 7.434516 4.625185 49 Au 10.755316 5.210000 3.751607 50 S 11.078914 3.011732 4.530639 51 Au 10.894436 3.057888 6.857533 52 Au 10.568592 4.841904 10.108367 53 S 10.827019 2.699921 9.169159 54 Au 13.933998 12.890977 3.977903 55 S 15.780709 14.007320 4.929239 56 Au 15.502920 13.903277 7.254241 57 Au 13.684003 12.950589 10.392401 58 S 15.612562 14.026769 9.591557 59 Au 5.598661 11.714785 3.639146 60 S 3.498051 12.426096 4.436543 61 Au 3.634931 12.488249 6.773668 62 Au 5.360373 11.985531 10.106935 63 S 3.374839 12.738191 9.083894 64 Au 9.969239 9.921463 7.044016 65 C 3.330256 8.892508 2.854783 66 C 7.386662 4.972139 2.230729 67 C 4.395708 8.737865 11.585902 68 C 7.169920 3.934484 11.013616 69 C 2.100566 11.501186 9.548907 70 C 3.386795 14.194378 3.952463 71 C 7.315812 9.327082 2.038449 72 C 8.186513 12.766264 11.792430 73 C 5.674980 15.623045 10.573738 74 C 11.329779 15.794670 11.486942 75 C 12.259818 16.085675 2.805203 76 C 6.976001 14.819616 2.209063 77 C 11.083148 12.555742 2.131621 78 C 15.531675 15.796705 4.602711 79 C 15.299336 15.803071 9.947209 80 C 12.521240 10.589746 12.456279 81 C 16.270334 10.418780 11.476837 82 C 14.126921 4.972248 11.478483 83 C 14.399680 4.686624 3.029458 84 C 16.025118 10.116667 2.775207 85 C 12.106113 7.860051 2.203801 86 C 9.598076 2.083750 3.968104 87 C 12.536040 2.158399 9.565687 88 C 11.448665 7.190731 12.329449 89 H 2.797884 8.121896 2.282659 90 H 4.251377 9.179731 2.337745 91 H 2.693343 9.775942 2.985188 92 H 6.598302 4.658541 1.534546 93 H 8.271656 4.334884 2.107170 94 H 7.664199 6.014964 2.044484 95 H 5.473808 8.762161 11.775599 96 H 3.909790 8.023235 12.262619 97 H 3.974925 9.741316 11.731361 98 H 7.950614 3.167253 10.939128 99 H 6.284185 3.519066 11.510941 100 H 7.547711 4.797467 11.571223 101 H 1.962616 11.559341 10.636085 102 H 2.399485 10.487179 9.259654 103 H 1.167945 11.780772 9.042817 104 H 2.457393 14.595383 4.377103 105 H 3.342051 14.238683 2.856952 106 H 4.245741 14.765513 4.322466 107 H 6.965892 8.722985 2.884643 108 H 8.277311 8.936273 1.682732 109 H 6.579261 9.310667 1.224833 110 H 8.394653 13.357443 10.891350 111 H 9.134997 12.420280 12.222120 112 H 7.640263 13.370190 12.528950 113 H 6.139288 14.881395 11.231078 114 H 4.622275 15.360246 10.410828 115 H 5.750072 16.624032 11.017940 116 H 10.874491 16.625459 12.041319 117 H 12.410565 15.764254 11.675500 118 H 10.880985 14.844146 11.793797 119 H 11.944300 16.998528 2.283719 120 H 11.866874 15.206234 2.289495 121 H 13.353744 16.034208 2.835250 122 H 5.999558 14.342272 2.057031 123 H 7.767105 14.095921 1.987280 124 H 7.071187 15.698192 1.557446 125 H 11.482367 13.217251 1.352305 126 H 10.619370 13.137691 2.936949 127 H 10.335839 11.881250 1.695481 128 H 15.586985 15.951409 3.517910 129 H 16.351465 16.338758 5.090759 130 H 14.568715 16.142630 4.995028 131 H 14.370064 16.145716 9.478646 132 H 16.153173 16.375773 9.563467 133 H 15.239923 15.918117 11.036981 134 H 11.668390 10.117267 12.957615 135 H 13.212738 10.992253 13.206817 136 H 13.025632 9.858596 11.815235 137 H 16.492614 11.492677 11.444062 138 H 17.082756 9.882105 11.983089 139 H 15.325552 10.251664 12.000463 140 H 13.147689 4.477654 11.496850 141 H 14.111049 5.848366 12.133114 142 H 14.909332 4.279230 11.813727 143 H 13.852025 3.737215 3.076466 144 H 15.360725 4.541381 2.519958 145 H 13.798187 5.430484 2.498541 146 H 16.198240 11.197624 2.701349 147 H 15.010742 9.884291 2.435063 148 H 16.762545 9.575779 2.167960 149 H 12.741266 7.889213 3.097607 150 H 11.997499 8.873954 1.800087 151 H 12.544269 7.200404 1.443856 152 H 8.670991 2.550513 4.319645 153 H 9.679665 1.063208 4.362467 154 H 9.619521 2.056751 2.871500 155 H 13.278130 2.888732 9.222931 156 H 12.698739 1.195222 9.066867 157 H 12.600997 2.025539 10.653002 158 H 12.313457 7.455977 11.712004 159 H 11.677653 6.325240 12.962896 160 H 11.160918 8.037526 12.962465 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.420E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.114780 Norm of Displacement of Cartesian Coordinates: 0.111536 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 124 -18979.0017480 -0.0000629 0.000476 0.021186 Step 124 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.628690E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.475947E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.211857E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601193Ha -20.4187827Ha 1.49E-02 56.0m 1 Ef -18978.594069Ha -20.4116593Ha 1.16E-02 56.0m 2 Ef -18978.602062Ha -20.4196524Ha 2.53E-03 56.0m 3 Ef -18978.601366Ha -20.4189562Ha 1.23E-03 56.0m 4 Ef -18978.601262Ha -20.4188515Ha 8.53E-04 56.1m 5 Ef -18978.601223Ha -20.4188126Ha 5.88E-04 56.1m 6 Ef -18978.601219Ha -20.4188087Ha 8.97E-05 56.1m 7 Ef -18978.601238Ha -20.4188276Ha 4.03E-05 56.1m 8 Ef -18978.601243Ha -20.4188327Ha 1.93E-05 56.1m 9 Ef -18978.601244Ha -20.4188342Ha 1.11E-05 56.2m 10 Ef -18978.601245Ha -20.4188349Ha 6.60E-06 56.2m 11 Ef -18978.601246Ha -20.4188358Ha 2.52E-06 56.2m 12 Ef -18978.601246Ha -20.4188361Ha 1.15E-06 56.2m 13 Ef -18978.601246Ha -20.4188362Ha 7.10E-07 56.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17203Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12040Ha -3.276eV 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 15.506596 19.630369 17.770127 -0.000271 0.000156 -0.000898 df S 13.569793 21.307527 21.567206 0.000093 -0.000069 0.000572 df Au 16.738617 20.835030 8.706793 0.000105 0.000024 -0.000192 df S 14.309814 20.936554 4.775139 -0.000046 0.000011 -0.000010 df Au 18.153604 24.185548 13.206819 0.001499 -0.000421 0.001042 df Au 22.043369 26.660197 16.091222 0.003191 0.002460 0.002232 df Au 13.870905 25.448641 10.129005 -0.000662 0.002913 -0.000191 df Au 14.547349 15.523801 13.090435 -0.000378 0.001039 0.001060 df Au 10.493809 17.742542 15.898775 -0.002783 -0.002210 -0.000105 df Au 15.657407 11.058780 10.252781 -0.003040 -0.002452 -0.000087 df Au 23.319203 22.354346 13.471406 -0.002151 0.000068 0.000311 df Au 26.800406 19.904142 16.336976 -0.000719 0.000411 -0.000254 df Au 22.308843 26.592563 10.723731 0.000842 -0.002398 -0.000701 df Au 27.205170 19.754274 10.950274 0.000838 -0.000686 0.000047 df Au 13.537691 20.935267 12.989117 -0.000821 -0.001646 0.001611 df S 7.604244 15.530519 18.629794 -0.000052 0.000049 0.000475 df S 30.767650 18.211886 8.569729 0.000204 -0.000134 -0.000342 df Au 23.784375 16.502023 13.481280 -0.000975 -0.001625 0.002029 df Au 20.660390 20.752554 17.899497 -0.000988 0.001575 -0.000240 df S 22.388488 22.634647 21.688220 0.000979 -0.000962 0.000054 df Au 21.940258 19.735871 9.023325 -0.000573 -0.000152 0.000108 df S 23.557172 21.771458 5.202410 -0.000018 0.000238 -0.000028 df Au 23.831147 11.912472 16.190561 0.001095 -0.000245 -0.000098 df S 22.004814 30.598838 8.566299 -0.000296 0.000076 0.000163 df S 20.965035 30.452084 18.323154 -0.002080 -0.000093 -0.001486 df Au 19.754796 12.936816 13.106068 0.001255 0.000726 -0.000262 df S 27.452509 10.260055 18.407388 0.000124 -0.000410 -0.000073 df Au 24.215950 11.818032 10.820289 -0.001479 0.000330 -0.000470 df S 27.870350 9.819765 8.988194 0.000356 -0.000226 -0.000235 df S 30.625112 18.565227 18.410284 0.000484 0.000530 0.000354 df Au 15.755124 10.925371 15.604207 0.002939 0.002368 -0.000589 df S 12.614147 8.285581 17.571655 0.000374 0.000137 0.000599 df S 12.756199 8.946252 7.444040 0.000172 0.000182 0.000182 df S 13.329182 29.103467 7.467539 0.000326 -0.000309 0.000060 df Au 18.884617 15.648936 17.752174 -0.002450 0.000411 0.000744 df S 18.877248 12.817730 21.351996 0.001522 -0.000452 -0.000250 df Au 18.372690 15.760212 8.799362 0.000299 -0.000519 0.000524 df S 19.706999 13.658939 4.900033 0.000156 0.000407 -0.000417 df Au 13.348200 25.448209 15.403932 -0.000195 -0.002562 -0.000043 df Au 10.403562 17.753485 10.522615 0.003240 0.002494 -0.000034 df S 6.936247 15.545700 8.563742 0.000026 0.000077 0.000223 df S 12.252575 29.623006 16.869668 0.000043 -0.000265 -0.000377 df Au 10.166733 11.943361 18.072600 -0.000118 -0.000117 -0.000330 df Au 9.870450 12.279474 7.953547 -0.000336 -0.000290 -0.000361 df Au 16.604960 29.975211 17.674125 -0.000131 0.000580 0.000419 df Au 17.660935 29.819245 8.106620 -0.000080 0.000113 0.000096 df Au 28.933680 14.460908 18.519035 -0.000409 -0.000250 -0.000785 df Au 29.255631 14.045446 8.742394 -0.000239 0.000234 0.000820 df Au 20.325485 9.841316 7.088892 -0.000147 -0.000186 0.000092 df S 20.936804 5.688461 8.557840 0.000087 0.000010 -0.000057 df Au 20.590213 5.780050 12.955343 -0.000309 -0.000090 -0.000082 df Au 19.967888 9.145328 19.102974 -0.000310 0.000216 -0.000215 df S 20.464579 5.101343 17.323370 0.000283 0.000204 0.000319 df Au 26.333811 24.361371 7.521071 0.000081 0.000103 -0.000035 df S 29.824584 26.472190 9.314707 -0.000172 0.000019 0.000006 df Au 29.294922 26.282900 13.706931 0.000068 -0.000236 -0.000092 df Au 25.857380 24.473730 19.641356 -0.000341 0.000268 0.000085 df S 29.496097 26.515794 18.124638 0.000210 -0.000015 -0.000212 df Au 10.581257 22.138855 6.876688 0.000078 0.000112 -0.000034 df S 6.611895 23.483411 8.381941 -0.000088 -0.000138 0.000099 df Au 6.867756 23.604957 12.796623 -0.000013 0.000140 0.000059 df Au 10.128727 22.651625 19.096372 0.000049 0.000155 -0.000021 df S 6.379112 24.079833 17.161532 -0.000069 -0.000161 -0.000072 df Au 18.842203 18.750419 13.316383 0.001802 0.000455 -0.005255 df C 6.290708 16.810149 5.395499 -0.000039 -0.000010 -0.000103 df C 13.958482 9.395613 4.215992 0.000075 -0.000024 0.000009 df C 8.296722 16.510597 21.889003 0.000020 -0.000021 -0.000055 df C 13.542414 7.432022 20.806984 0.000019 -0.000081 -0.000092 df C 3.969299 21.744403 18.042943 0.000018 0.000007 -0.000060 df C 6.396092 26.822791 7.461428 -0.000014 0.000047 -0.000009 df C 13.828777 17.625979 3.856309 0.000049 -0.000070 0.000002 df C 15.466318 24.119478 22.288573 -0.000063 -0.000042 -0.000037 df C 10.727054 29.525064 19.986398 0.000031 -0.000033 0.000060 df C 21.414039 29.846222 21.713900 -0.000005 -0.000005 -0.000028 df C 23.161729 30.389557 5.297532 -0.000068 0.000036 0.000056 df C 13.187951 28.002397 4.175214 -0.000008 0.000018 0.000037 df C 20.947119 23.720632 4.031087 0.000202 -0.000081 0.000156 df C 29.353580 29.852042 8.688872 -0.000035 -0.000039 0.000095 df C 28.897993 29.871688 18.794735 -0.000055 -0.000041 0.000116 df C 23.668753 20.011422 23.540157 -0.000150 0.000268 -0.000037 df C 30.752265 19.696142 21.689829 0.000223 0.000926 0.000522 df C 26.694968 9.389057 21.694710 -0.000407 -0.000630 0.000442 df C 27.213244 8.857531 5.718753 0.000039 0.000069 0.000036 df C 30.283565 19.116357 5.250966 -0.000019 -0.000013 -0.000122 df C 22.877802 14.850644 4.164507 0.000025 -0.000063 0.000019 df C 18.134241 3.937533 7.501777 0.000160 0.000114 0.000087 df C 23.695232 4.081490 18.072611 -0.000092 -0.000147 0.000006 df C 21.634042 13.586162 23.291455 -0.000187 0.000013 0.000051 df H 5.281597 15.353957 4.317120 0.000003 -0.000010 0.000039 df H 8.029670 17.351933 4.414921 0.000010 0.000007 0.000025 df H 5.088411 18.480038 5.644471 0.000010 -0.000036 0.000007 df H 12.468578 8.802576 2.900691 -0.000017 0.000008 -0.000011 df H 15.630465 8.190583 3.983664 -0.000030 -0.000040 0.000019 df H 14.483620 11.365837 3.862643 0.000008 0.000008 0.000000 df H 10.333329 16.556251 22.251641 -0.000000 0.000016 -0.000002 df H 7.375761 15.158634 23.164307 -0.000005 0.000004 0.000014 df H 7.500904 18.406473 22.164351 -0.000001 -0.000010 0.000005 df H 15.018622 5.983026 20.666368 0.000004 0.000018 0.000006 df H 11.867577 6.644762 21.743210 0.000014 0.000013 -0.000000 df H 14.254052 9.061564 21.864343 0.000014 0.000025 0.000038 df H 3.711247 21.854346 20.097753 -0.000024 -0.000022 -0.000006 df H 4.532094 19.827722 17.495730 0.000017 -0.000007 0.000025 df H 2.206247 22.274195 17.088604 0.000025 -0.000048 -0.000017 df H 4.638881 27.579171 8.263222 -0.000019 0.000009 0.000004 df H 6.311352 26.902786 5.391109 0.000025 0.000003 -0.000002 df H 8.017948 27.905787 8.158252 -0.000014 -0.000018 -0.000007 df H 13.164514 16.484299 5.454041 -0.000041 0.000006 -0.000014 df H 15.646410 16.886946 3.186556 -0.000021 0.000013 -0.000006 df H 12.439067 17.596281 2.316854 -0.000003 -0.000010 -0.000010 df H 15.864799 25.235169 20.586040 -0.000010 0.000001 0.000014 df H 17.256513 23.463820 23.103941 0.000025 0.000012 -0.000011 df H 14.432942 25.262928 23.677685 -0.000014 -0.000001 -0.000006 df H 11.604464 28.123159 21.228121 -0.000011 -0.000002 -0.000026 df H 8.737534 29.029201 19.678792 0.000006 0.000042 0.000004 df H 10.869707 31.416525 20.825970 -0.000015 0.000006 -0.000016 df H 20.552911 31.414959 22.762743 -0.000014 0.000000 0.000001 df H 23.456577 29.790270 22.069723 0.000010 0.000016 -0.000020 df H 20.567620 28.048938 22.292826 0.000005 0.000005 -0.000002 df H 22.564772 32.113427 4.310440 -0.000022 0.000006 -0.000011 df H 22.416024 28.726343 4.327779 -0.000012 -0.000062 -0.000048 df H 25.229099 30.291043 5.350013 -0.000042 0.000026 -0.000024 df H 11.342682 27.101748 3.884094 -0.000017 -0.000030 0.000012 df H 14.682926 26.633061 3.761839 0.000010 -0.000000 -0.000018 df H 13.372774 29.661056 2.942424 -0.000065 -0.000009 0.000008 df H 21.699798 24.966822 2.554171 -0.000054 0.000034 -0.000016 df H 20.072143 24.824365 5.550894 -0.000048 -0.000074 -0.000023 df H 19.533964 22.444068 3.211653 0.000004 0.000050 -0.000042 df H 29.457316 30.139208 6.638077 0.000006 0.000025 0.000016 df H 30.902850 30.879127 9.607939 -0.000029 0.000010 0.000006 df H 27.534127 30.507535 9.429302 -0.000007 -0.000004 0.000034 df H 27.137929 30.513824 17.913331 0.000164 0.000002 -0.000089 df H 30.506198 30.956886 18.062032 0.000128 -0.000052 0.000099 df H 28.791641 30.092457 20.854000 0.000006 -0.000032 0.000026 df H 22.061047 19.116015 24.491805 -0.000073 -0.000032 -0.000044 df H 24.977964 20.774684 24.954885 0.000035 -0.000040 -0.000003 df H 24.622263 18.631052 22.327428 0.000010 -0.000068 -0.000011 df H 31.173440 21.724420 21.619532 0.000069 -0.000168 -0.000241 df H 32.289465 18.683171 22.644764 -0.000050 -0.000037 -0.000053 df H 28.969751 19.380155 22.684844 -0.000038 -0.000221 -0.000061 df H 24.834589 8.475095 21.730699 0.000061 0.000172 -0.000058 df H 26.685729 11.043986 22.933474 0.000105 0.000078 -0.000041 df H 28.162530 8.065388 22.324406 0.000107 0.000179 -0.000020 df H 26.175231 7.065102 5.805290 0.000026 -0.000004 -0.000006 df H 29.028820 8.581663 4.755591 -0.000016 -0.000006 -0.000012 df H 26.077930 10.265820 4.717524 -0.000014 -0.000001 0.000010 df H 30.611098 21.159055 5.111837 -0.000032 0.000015 0.000011 df H 28.366705 18.677766 4.607948 -0.000013 0.000014 0.000003 df H 31.677327 18.094062 4.103918 -0.000005 0.000026 0.000002 df H 24.080268 14.907610 5.851964 -0.000021 0.000034 0.000013 df H 22.670268 16.766044 3.400719 -0.000013 -0.000002 -0.000035 df H 23.704802 13.603888 2.728007 -0.000012 0.000005 0.000021 df H 16.384624 4.821120 8.170208 -0.000023 0.000020 -0.000034 df H 18.288335 2.008815 8.246706 -0.000003 -0.000019 0.000030 df H 18.168987 3.886169 5.429367 -0.000015 -0.000012 0.000009 df H 25.096069 5.463984 17.426535 0.000033 -0.000010 -0.000041 df H 24.004947 2.263152 17.127297 0.000008 0.000046 0.000005 df H 23.817522 3.828031 20.127010 -0.000038 -0.000034 0.000011 df H 23.267421 14.081741 22.120887 0.000060 0.000010 -0.000024 df H 22.066602 11.953592 24.492628 0.000042 -0.000035 -0.000019 df H 21.094555 15.190902 24.483559 0.000048 0.000017 0.000010 df binding energy -20.8193995Ha -566.52493eV -13064.631kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2137330Ha Electrostatic = 5.1513037Ha Exchange-correlation = 7.3376707Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005632Ha ===================== Total DFT-D energy = -18979.0018096Ha Total Energy Binding E Time Iter Ef -18979.001810Ha -20.8193995Ha 56.3m 15 Df binding energy extrapolated to T=0K -20.8193995 Ha -566.52493 eV Evaluating last optimization step: Predicted energy change = -0.420E-04 Ha Actual energy change = -0.616E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.205737 10.387944 9.403546 2 S 7.180825 11.275458 11.412874 3 Au 8.857695 11.025423 4.607436 4 S 7.572427 11.079147 2.526895 5 Au 9.606474 12.798441 6.988747 6 Au 11.664848 14.107969 8.515108 7 Au 7.340167 13.466841 5.360039 8 Au 7.698125 8.214842 6.927160 9 Au 5.553085 9.388949 8.413269 10 Au 8.285543 5.852054 5.425538 11 Au 12.339991 11.829410 7.128761 12 Au 14.182164 10.532818 8.645156 13 Au 11.805331 14.072178 5.674754 14 Au 14.396356 10.453512 5.794635 15 Au 7.163838 11.078466 6.873544 16 S 4.023993 8.218397 9.858462 17 S 16.281539 9.637315 4.534906 18 Au 12.586149 8.732495 7.133986 19 Au 10.933008 10.981778 9.472006 20 S 11.847477 11.977739 11.476912 21 Au 11.610285 10.443773 4.774938 22 S 12.465918 11.520959 2.752997 23 Au 12.610900 6.303809 8.567676 24 S 11.644446 16.192208 4.533090 25 S 11.094219 16.114549 9.696195 26 Au 10.453788 6.845868 6.935432 27 S 14.527242 5.429388 9.740770 28 Au 12.814529 6.253833 5.725850 29 S 14.748354 5.196396 4.756347 30 S 16.206112 9.824295 9.742303 31 Au 8.337252 5.781457 8.257391 32 S 6.675119 4.384541 9.298519 33 S 6.750290 4.734153 3.939216 34 S 7.053499 15.400891 3.951652 35 Au 9.993309 8.281061 9.394046 36 S 9.989409 6.782851 11.298990 37 Au 9.722409 8.339945 4.656422 38 S 10.428495 7.227999 2.592986 39 Au 7.063563 13.466612 8.151410 40 Au 5.505328 9.394740 5.568328 41 S 3.670504 8.226430 4.531737 42 S 6.483784 15.675820 8.927044 43 Au 5.380003 6.320155 9.563608 44 Au 5.223217 6.498018 4.208836 45 Au 8.786967 15.862199 9.352744 46 Au 9.345764 15.779665 4.289839 47 Au 15.311044 7.652383 9.799851 48 Au 15.481413 7.432530 4.626276 49 Au 10.755784 5.207800 3.751280 50 S 11.079280 3.010204 4.528614 51 Au 10.895871 3.058671 6.855672 52 Au 10.566551 4.839499 10.108858 53 S 10.829389 2.699514 9.167133 54 Au 13.935252 12.891482 3.979979 55 S 15.782490 14.008479 4.929131 56 Au 15.502205 13.908312 7.253396 57 Au 13.683136 12.950940 10.393758 58 S 15.608662 14.031554 9.591145 59 Au 5.599360 11.715378 3.638987 60 S 3.498864 12.426886 4.435532 61 Au 3.634260 12.491206 6.771681 62 Au 5.359891 11.986724 10.105365 63 S 3.375681 12.742499 9.081492 64 Au 9.970864 9.922294 7.046727 65 C 3.328899 8.895548 2.855175 66 C 7.386510 4.971944 2.231007 67 C 4.390436 8.737032 11.583162 68 C 7.166337 3.932857 11.010582 69 C 2.100462 11.506643 9.547914 70 C 3.384666 14.194010 3.948418 71 C 7.317874 9.327266 2.040671 72 C 8.184423 12.763478 11.794605 73 C 5.676512 15.623991 10.576346 74 C 11.331821 15.793940 11.490501 75 C 12.256659 16.081461 2.803333 76 C 6.978763 14.818231 2.209428 77 C 11.084738 12.552418 2.133160 78 C 15.533246 15.797020 4.597953 79 C 15.292159 15.807417 9.945745 80 C 12.524965 10.589588 12.456915 81 C 16.273398 10.422749 11.477763 82 C 14.126369 4.968475 11.480346 83 C 14.400629 4.687203 3.026234 84 C 16.025373 10.115941 2.778692 85 C 12.106412 7.858622 2.203762 86 C 9.596227 2.083652 3.969769 87 C 12.538977 2.159831 9.563614 88 C 11.448242 7.189487 12.325307 89 H 2.794901 8.124964 2.284522 90 H 4.249118 9.182247 2.336275 91 H 2.692671 9.779215 2.986925 92 H 6.598087 4.658123 1.534980 93 H 8.271286 4.334270 2.108064 94 H 7.664402 6.014542 2.044023 95 H 5.468162 8.761191 11.775061 96 H 3.903085 8.021604 12.258023 97 H 3.969308 9.740286 11.728869 98 H 7.947512 3.166081 10.936171 99 H 6.280051 3.516257 11.506011 100 H 7.542919 4.795173 11.570112 101 H 1.963907 11.564822 10.635273 102 H 2.398281 10.492379 9.258342 103 H 1.167496 11.786997 9.042900 104 H 2.454790 14.594269 4.372709 105 H 3.339824 14.236341 2.852852 106 H 4.242915 14.767106 4.317161 107 H 6.966361 8.723115 2.886154 108 H 8.279724 8.936187 1.686253 109 H 6.582471 9.311551 1.226026 110 H 8.395290 13.353876 10.893663 111 H 9.131753 12.416519 12.226079 112 H 7.637584 13.368566 12.529691 113 H 6.140818 14.882135 11.233438 114 H 4.623704 15.361592 10.413568 115 H 5.752001 16.624909 11.020629 116 H 10.876132 16.624081 12.045525 117 H 12.412686 15.764332 11.678794 118 H 10.883916 14.842859 11.796856 119 H 11.940763 16.993694 2.280986 120 H 11.862049 15.201326 2.290162 121 H 13.350664 16.029330 2.831105 122 H 6.002289 14.341627 2.055374 123 H 7.769870 14.093609 1.990679 124 H 7.076567 15.695955 1.557064 125 H 11.483039 13.211873 1.351609 126 H 10.621721 13.136488 2.937407 127 H 10.336929 11.876889 1.699534 128 H 15.588141 15.948982 3.512719 129 H 16.353084 16.340530 5.084302 130 H 14.570433 16.143892 4.989772 131 H 14.360774 16.147220 9.479326 132 H 16.143185 16.381679 9.558016 133 H 15.235880 15.924242 11.035462 134 H 11.674203 10.115760 12.960505 135 H 13.217769 10.993489 13.205556 136 H 13.029540 9.859128 11.815166 137 H 16.496274 11.496068 11.440564 138 H 17.086849 9.886709 11.983093 139 H 15.330132 10.255536 12.004303 140 H 13.141898 4.484827 11.499391 141 H 14.121480 5.844226 12.135872 142 H 14.902969 4.268019 11.813567 143 H 13.851336 3.738691 3.072027 144 H 15.361390 4.541220 2.516550 145 H 13.799846 5.432438 2.496406 146 H 16.198695 11.196890 2.705068 147 H 15.011014 9.883848 2.438421 148 H 16.762920 9.574965 2.171700 149 H 12.742729 7.888768 3.096726 150 H 11.996589 8.872208 1.799583 151 H 12.544041 7.198868 1.443599 152 H 8.670370 2.551227 4.323488 153 H 9.677770 1.063019 4.363969 154 H 9.614614 2.056472 2.873097 155 H 13.280268 2.891416 9.221725 156 H 12.702871 1.197608 9.063375 157 H 12.603690 2.025707 10.650755 158 H 12.312589 7.451736 11.705870 159 H 11.677143 6.325568 12.960941 160 H 11.162758 8.038679 12.956142 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.389E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.116082 Norm of Displacement of Cartesian Coordinates: 0.117615 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 125 -18979.0018096 -0.0000616 0.000574 0.025024 Step 125 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.615533E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.573886E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.250239E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601232Ha -20.4188222Ha 1.49E-02 56.4m 1 Ef -18978.594134Ha -20.4117243Ha 1.16E-02 56.4m 2 Ef -18978.602130Ha -20.4197201Ha 2.53E-03 56.5m 3 Ef -18978.601432Ha -20.4190223Ha 1.23E-03 56.5m 4 Ef -18978.601327Ha -20.4189174Ha 8.54E-04 56.5m 5 Ef -18978.601288Ha -20.4188784Ha 5.89E-04 56.5m 6 Ef -18978.601285Ha -20.4188745Ha 8.96E-05 56.5m 7 Ef -18978.601303Ha -20.4188933Ha 4.01E-05 56.6m 8 Ef -18978.601308Ha -20.4188983Ha 1.91E-05 56.6m 9 Ef -18978.601310Ha -20.4188997Ha 1.11E-05 56.6m 10 Ef -18978.601311Ha -20.4189005Ha 6.67E-06 56.6m 11 Ef -18978.601312Ha -20.4189015Ha 2.50E-06 56.6m 12 Ef -18978.601312Ha -20.4189018Ha 1.12E-06 56.6m 13 Ef -18978.601312Ha -20.4189020Ha 6.87E-07 56.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17203Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12040Ha -3.276eV 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 15.507523 19.627492 17.773207 -0.000212 0.000118 -0.000867 df S 13.565086 21.303965 21.567958 0.000035 -0.000081 0.000605 df Au 16.741011 20.837341 8.709775 -0.000043 0.000012 -0.000249 df S 14.313007 20.936340 4.781117 -0.000028 0.000005 0.000249 df Au 18.157382 24.190161 13.198019 0.001683 -0.000380 0.000855 df Au 22.044472 26.661274 16.095662 0.003284 0.002386 0.002224 df Au 13.867567 25.452574 10.133791 -0.000654 0.002840 -0.000006 df Au 14.547955 15.527098 13.091785 -0.000537 0.001199 0.001065 df Au 10.493024 17.744835 15.897232 -0.002854 -0.002268 -0.000085 df Au 15.658015 11.061426 10.252520 -0.003041 -0.002464 -0.000111 df Au 23.316776 22.359690 13.474113 -0.002373 0.000360 0.000349 df Au 26.794128 19.907827 16.342605 -0.000803 0.000473 -0.000181 df Au 22.311762 26.597915 10.727599 0.000772 -0.002400 -0.000573 df Au 27.204414 19.757085 10.952914 0.000910 -0.000706 -0.000174 df Au 13.541601 20.934292 12.988826 -0.000835 -0.002023 0.001318 df S 7.599901 15.531604 18.619935 0.000031 0.000125 0.000432 df S 30.766118 18.211785 8.574756 0.000171 -0.000036 -0.000287 df Au 23.787558 16.499338 13.483351 -0.000962 -0.001529 0.002013 df Au 20.660976 20.750892 17.903339 -0.001013 0.001694 -0.000231 df S 22.387578 22.632052 21.691269 0.000863 -0.000854 -0.000125 df Au 21.943478 19.735492 9.027385 -0.000543 -0.000133 0.000074 df S 23.563050 21.767780 5.207176 0.000001 0.000125 0.000020 df Au 23.830457 11.908653 16.194933 0.000967 -0.000302 0.000099 df S 22.006695 30.597591 8.562725 -0.000092 -0.000014 0.000218 df S 20.969948 30.452492 18.328877 -0.002041 -0.000139 -0.001521 df Au 19.756218 12.935537 13.106200 0.001014 0.000844 -0.000159 df S 27.453589 10.253669 18.411739 -0.000053 -0.000904 -0.000087 df Au 24.221569 11.815302 10.819831 -0.001126 0.000187 -0.000742 df S 27.871723 9.817466 8.982002 0.000259 -0.000182 -0.000238 df S 30.620523 18.567004 18.414347 0.000585 0.000951 0.000472 df Au 15.754547 10.924484 15.603441 0.002914 0.002306 -0.000535 df S 12.609491 8.285388 17.565480 0.000356 0.000125 0.000605 df S 12.755358 8.946996 7.446610 0.000173 0.000152 0.000194 df S 13.325705 29.105236 7.464927 0.000035 -0.000192 -0.000062 df Au 18.884039 15.644746 17.749076 -0.002392 0.000343 0.000645 df S 18.873057 12.814991 21.350578 0.001293 -0.000386 -0.000252 df Au 18.376246 15.762765 8.801160 0.000360 -0.000456 0.000423 df S 19.705663 13.654653 4.904267 0.000252 0.000111 -0.000257 df Au 13.355802 25.449653 15.408233 -0.000183 -0.002444 0.000036 df Au 10.406315 17.756256 10.521336 0.003235 0.002470 -0.000016 df S 6.939325 15.550444 8.564831 0.000135 0.000174 0.000218 df S 12.257023 29.625008 16.875832 -0.000036 -0.000158 -0.000354 df Au 10.161998 11.943128 18.064960 -0.000094 -0.000161 -0.000326 df Au 9.871894 12.282435 7.954952 -0.000295 -0.000297 -0.000350 df Au 16.609863 29.975981 17.680181 -0.000071 0.000579 0.000432 df Au 17.660223 29.818231 8.107841 -0.000005 0.000100 0.000138 df Au 28.945631 14.453878 18.528947 -0.000120 -0.000306 -0.000451 df Au 29.255335 14.043967 8.741568 -0.000279 0.000142 0.000812 df Au 20.324660 9.837816 7.088353 -0.000252 -0.000185 0.000043 df S 20.937691 5.685880 8.553116 0.000183 0.000168 -0.000162 df Au 20.593081 5.780188 12.951078 -0.000380 -0.000048 -0.000101 df Au 19.964275 9.140325 19.103886 -0.000269 0.000109 -0.000180 df S 20.468426 5.099751 17.318838 0.000313 0.000164 0.000236 df Au 26.336710 24.361533 7.526670 0.000088 0.000150 0.000009 df S 29.828100 26.472976 9.319099 -0.000136 -0.000023 0.000103 df Au 29.293341 26.293277 13.710468 0.000111 -0.000159 -0.000206 df Au 25.854821 24.475605 19.645807 -0.000289 0.000126 0.000130 df S 29.487508 26.527772 18.128990 0.000085 -0.000009 -0.000146 df Au 10.582401 22.139520 6.876481 0.000070 0.000050 -0.000091 df S 6.613274 23.484491 8.379678 0.000039 -0.000078 0.000242 df Au 6.867695 23.609011 12.792659 -0.000041 0.000135 -0.000051 df Au 10.129013 22.652881 19.092949 0.000078 0.000154 -0.000018 df S 6.381565 24.086365 17.157030 -0.000049 -0.000109 -0.000151 df Au 18.846248 18.752458 13.320819 0.001873 0.000530 -0.005109 df C 6.288293 16.814369 5.397639 -0.000055 0.000022 -0.000085 df C 13.955659 9.394707 4.217591 0.000059 -0.000013 0.000019 df C 8.285851 16.507896 21.881503 -0.000013 -0.000030 -0.000079 df C 13.534467 7.430605 20.801334 0.000013 -0.000046 -0.000107 df C 3.969424 21.753713 18.041388 -0.000045 -0.000006 -0.000035 df C 6.392571 26.822102 7.455143 -0.000083 -0.000001 -0.000024 df C 13.831523 17.626429 3.860049 0.000039 -0.000074 -0.000015 df C 15.463455 24.113992 22.293207 -0.000063 -0.000034 -0.000011 df C 10.731874 29.525678 19.992737 0.000011 -0.000022 0.000067 df C 21.419024 29.846692 21.719734 -0.000027 -0.000028 -0.000011 df C 23.159000 30.379555 5.292812 -0.000158 -0.000009 0.000012 df C 13.190778 27.998167 4.174132 0.000006 -0.000022 0.000007 df C 20.951696 23.713112 4.031013 0.000133 -0.000073 0.000082 df C 29.359549 29.851283 8.682490 -0.000048 -0.000056 0.000055 df C 28.880104 29.882412 18.796434 0.000022 -0.000051 0.000163 df C 23.679020 20.010954 23.539836 -0.000166 0.000161 -0.000031 df C 30.752411 19.694732 21.693187 0.000146 0.000891 0.000292 df C 26.698106 9.388051 21.700579 -0.000246 -0.000576 0.000345 df C 27.212976 8.859483 5.711708 0.000159 0.000048 0.000019 df C 30.285246 19.117873 5.255795 -0.000068 -0.000027 -0.000160 df C 22.874186 14.847763 4.162446 -0.000042 -0.000036 0.000002 df C 18.131319 3.937829 7.501332 0.000135 0.000134 0.000114 df C 23.700102 4.085331 18.070946 -0.000068 -0.000082 0.000079 df C 21.635413 13.585109 23.282741 -0.000053 -0.000036 0.000025 df H 5.275879 15.358181 4.322242 0.000003 -0.000019 0.000036 df H 8.025293 17.354793 4.412918 0.000002 0.000008 0.000025 df H 5.087340 18.484825 5.648923 0.000001 -0.000042 0.000009 df H 12.465257 8.800406 2.903446 -0.000019 0.000004 -0.000012 df H 15.628068 8.190339 3.984917 -0.000025 -0.000032 0.000017 df H 14.479984 11.364873 3.862866 0.000006 0.000000 0.000001 df H 10.321794 16.552831 22.248137 0.000006 0.000016 -0.000004 df H 7.362227 15.154341 23.153203 -0.000005 0.000001 0.000011 df H 7.489783 18.403527 22.157672 0.000004 -0.000011 0.000007 df H 15.011884 5.982649 20.661611 0.000016 0.000010 0.000008 df H 11.859105 6.641494 21.735213 0.000003 0.000002 0.000005 df H 14.243902 9.059876 21.860587 0.000013 0.000018 0.000035 df H 3.714602 21.863695 20.096594 -0.000007 -0.000034 -0.000004 df H 4.529303 19.836405 17.493134 0.000026 -0.000022 0.000028 df H 2.205702 22.285799 17.089501 0.000018 -0.000048 -0.000021 df H 4.634686 27.576822 8.256934 -0.000011 0.000000 0.000016 df H 6.307139 26.899508 5.384791 0.000033 0.000001 0.000007 df H 8.013300 27.908301 8.149951 0.000006 -0.000007 -0.000007 df H 13.164721 16.484623 5.456620 -0.000043 0.000015 -0.000017 df H 15.649508 16.886490 3.192277 -0.000011 0.000008 0.000005 df H 12.443552 17.598394 2.319050 -0.000003 -0.000002 -0.000014 df H 15.867280 25.228922 20.591452 0.000004 0.000007 0.000013 df H 17.251201 23.456172 23.112175 0.000023 0.000016 -0.000031 df H 14.428607 25.258913 23.679945 -0.000012 0.000008 -0.000017 df H 11.609570 28.123322 21.233768 -0.000006 -0.000004 -0.000020 df H 8.742319 29.029926 19.685160 0.000004 0.000040 0.000003 df H 10.874860 31.416762 20.833083 -0.000004 0.000004 -0.000019 df H 20.557440 31.415294 22.768418 0.000002 0.000014 0.000001 df H 23.461551 29.791847 22.075737 0.000008 0.000029 -0.000019 df H 20.573490 28.049020 22.298632 0.000023 0.000005 -0.000008 df H 22.562542 32.101742 4.302526 -0.000014 0.000015 -0.000008 df H 22.410288 28.714793 4.328417 0.000006 -0.000035 -0.000023 df H 25.226478 30.279064 5.342813 -0.000015 0.000022 -0.000024 df H 11.345121 27.099187 3.880496 -0.000005 -0.000023 0.000011 df H 14.685104 26.626315 3.766899 0.000014 0.000006 -0.000011 df H 13.380691 29.654231 2.938620 -0.000075 -0.000002 0.000005 df H 21.703636 24.954739 2.549879 -0.000046 0.000037 0.000002 df H 20.077670 24.821496 5.548093 -0.000041 -0.000039 -0.000009 df H 19.538307 22.433639 3.216582 -0.000003 0.000034 -0.000033 df H 29.463674 30.132079 6.630817 -0.000004 0.000026 0.000013 df H 30.909304 30.880151 9.598803 -0.000017 0.000009 0.000006 df H 27.540429 30.510217 9.420731 0.000007 0.000003 0.000044 df H 27.114533 30.517254 17.920635 0.000123 0.000003 -0.000062 df H 30.481174 30.972459 18.055263 0.000082 -0.000032 0.000037 df H 28.780496 30.106320 20.855646 0.000006 -0.000031 0.000005 df H 22.077387 19.110238 24.496452 -0.000045 -0.000039 -0.000047 df H 24.990071 20.778514 24.950595 0.000067 -0.000029 -0.000011 df H 24.634187 18.634284 22.324304 0.000055 -0.000021 -0.000000 df H 31.172027 21.723248 21.623665 0.000091 -0.000229 -0.000282 df H 32.292084 18.682699 22.645408 -0.000060 -0.000052 -0.000007 df H 28.972730 19.376003 22.692548 -0.000007 -0.000279 -0.000003 df H 24.828634 8.493138 21.740933 0.000015 0.000279 -0.000089 df H 26.709795 11.041672 22.941374 0.000141 0.000061 0.000033 df H 28.154402 8.049621 22.325586 0.000095 0.000226 -0.000012 df H 26.172420 7.068457 5.796440 -0.000016 0.000020 -0.000010 df H 29.028065 8.582871 4.748052 -0.000027 0.000001 0.000006 df H 26.078471 10.269866 4.712424 -0.000054 -0.000011 0.000010 df H 30.614761 21.160340 5.117588 -0.000027 0.000024 0.000011 df H 28.368522 18.681263 4.611255 0.000004 0.000023 0.000012 df H 31.679044 18.094696 4.109581 -0.000003 0.000026 0.000008 df H 24.079871 14.906229 5.847603 -0.000013 0.000035 0.000011 df H 22.664216 16.762713 3.398247 -0.000011 -0.000012 -0.000035 df H 23.699520 13.600922 2.725001 0.000002 -0.000005 0.000020 df H 16.383835 4.822316 8.174076 -0.000026 0.000013 -0.000036 df H 18.285168 2.008351 8.244294 -0.000013 -0.000020 0.000021 df H 18.161448 3.888085 5.428774 -0.000026 -0.000010 -0.000007 df H 25.099108 5.470783 17.427484 0.000028 -0.000021 -0.000035 df H 24.013489 2.268375 17.124067 0.000001 0.000036 -0.000023 df H 23.820393 3.830412 20.125228 -0.000045 -0.000033 0.000003 df H 23.267558 14.074837 22.108022 0.000059 0.000007 -0.000008 df H 22.067774 11.956069 24.488711 0.000056 -0.000017 -0.000028 df H 21.099837 15.194563 24.470200 0.000031 0.000033 -0.000017 df binding energy -20.8194563Ha -566.52647eV -13064.667kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2135826Ha Electrostatic = 5.1514839Ha Exchange-correlation = 7.3372744Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005543Ha ===================== Total DFT-D energy = -18979.0018663Ha Total Energy Binding E Time Iter Ef -18979.001866Ha -20.8194563Ha 56.8m 15 Df binding energy extrapolated to T=0K -20.8194563 Ha -566.52647 eV Evaluating last optimization step: Predicted energy change = -0.389E-04 Ha Actual energy change = -0.568E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.206228 10.386422 9.405176 2 S 7.178334 11.273573 11.413272 3 Au 8.858961 11.026646 4.609015 4 S 7.574117 11.079034 2.530058 5 Au 9.608473 12.800882 6.984091 6 Au 11.665432 14.108539 8.517457 7 Au 7.338400 13.468922 5.362571 8 Au 7.698446 8.216587 6.927874 9 Au 5.552669 9.390162 8.412453 10 Au 8.285865 5.853455 5.425400 11 Au 12.338706 11.832238 7.130194 12 Au 14.178842 10.534768 8.648134 13 Au 11.806876 14.075010 5.676801 14 Au 14.395956 10.454999 5.796033 15 Au 7.165906 11.077950 6.873391 16 S 4.021694 8.218971 9.853245 17 S 16.280729 9.637261 4.537565 18 Au 12.587833 8.731074 7.135082 19 Au 10.933318 10.980899 9.474039 20 S 11.846996 11.976366 11.478525 21 Au 11.611989 10.443573 4.777086 22 S 12.469029 11.519013 2.755519 23 Au 12.610535 6.301788 8.569990 24 S 11.645441 16.191548 4.531199 25 S 11.096819 16.114765 9.699224 26 Au 10.454540 6.845192 6.935502 27 S 14.527814 5.426008 9.743073 28 Au 12.817502 6.252389 5.725608 29 S 14.749081 5.195179 4.753071 30 S 16.203683 9.825235 9.744453 31 Au 8.336947 5.780988 8.256985 32 S 6.672655 4.384438 9.295252 33 S 6.749845 4.734547 3.940577 34 S 7.051659 15.401828 3.950269 35 Au 9.993003 8.278843 9.392406 36 S 9.987192 6.781401 11.298239 37 Au 9.724290 8.341296 4.657374 38 S 10.427788 7.225731 2.595226 39 Au 7.067586 13.467376 8.153686 40 Au 5.506785 9.396206 5.567651 41 S 3.672133 8.228941 4.532313 42 S 6.486137 15.676879 8.930305 43 Au 5.377498 6.320031 9.559565 44 Au 5.223981 6.499585 4.209579 45 Au 8.789561 15.862606 9.355949 46 Au 9.345388 15.779129 4.290485 47 Au 15.317369 7.648663 9.805097 48 Au 15.481257 7.431747 4.625838 49 Au 10.755347 5.205948 3.750995 50 S 11.079749 3.008838 4.526114 51 Au 10.897389 3.058744 6.853415 52 Au 10.564639 4.836852 10.109341 53 S 10.831424 2.698672 9.164734 54 Au 13.936787 12.891568 3.982942 55 S 15.784351 14.008896 4.931455 56 Au 15.501368 13.913803 7.255267 57 Au 13.681782 12.951932 10.396113 58 S 15.604117 14.037892 9.593449 59 Au 5.599965 11.715730 3.638877 60 S 3.499594 12.427458 4.434335 61 Au 3.634228 12.493350 6.769584 62 Au 5.360043 11.987388 10.103554 63 S 3.376979 12.745956 9.079109 64 Au 9.973005 9.923373 7.049074 65 C 3.327621 8.897781 2.856307 66 C 7.385017 4.971465 2.231853 67 C 4.384683 8.735602 11.579193 68 C 7.162131 3.932107 11.007592 69 C 2.100529 11.511569 9.547091 70 C 3.382803 14.193645 3.945092 71 C 7.319327 9.327504 2.042650 72 C 8.182908 12.760575 11.797057 73 C 5.679063 15.624316 10.579701 74 C 11.334460 15.794189 11.493588 75 C 12.255215 16.076168 2.800836 76 C 6.980259 14.815992 2.208855 77 C 11.087160 12.548439 2.133120 78 C 15.536404 15.796619 4.594576 79 C 15.282693 15.813091 9.946645 80 C 12.530398 10.589341 12.456745 81 C 16.273475 10.422003 11.479540 82 C 14.128029 4.967942 11.483452 83 C 14.400487 4.688237 3.022506 84 C 16.026262 10.116743 2.781247 85 C 12.104498 7.857098 2.202672 86 C 9.594681 2.083809 3.969534 87 C 12.541554 2.161864 9.562733 88 C 11.448967 7.188930 12.320696 89 H 2.791875 8.127200 2.287232 90 H 4.246802 9.183761 2.335216 91 H 2.692105 9.781748 2.989281 92 H 6.596330 4.656975 1.536438 93 H 8.270018 4.334141 2.108727 94 H 7.662477 6.014032 2.044141 95 H 5.462058 8.759381 11.773207 96 H 3.895923 8.019332 12.252147 97 H 3.963423 9.738727 11.725335 98 H 7.943947 3.165882 10.933653 99 H 6.275568 3.514528 11.501779 100 H 7.537549 4.794280 11.568124 101 H 1.965683 11.569769 10.634660 102 H 2.396804 10.496973 9.256968 103 H 1.167207 11.793137 9.043375 104 H 2.452570 14.593026 4.369381 105 H 3.337594 14.234606 2.849509 106 H 4.240456 14.768437 4.312768 107 H 6.966470 8.723287 2.887519 108 H 8.281363 8.935946 1.689280 109 H 6.584844 9.312669 1.227188 110 H 8.396603 13.350570 10.896527 111 H 9.128943 12.412472 12.230436 112 H 7.635290 13.366441 12.530887 113 H 6.143520 14.882221 11.236426 114 H 4.626236 15.361975 10.416938 115 H 5.754728 16.625034 11.024393 116 H 10.878529 16.624258 12.048528 117 H 12.415318 15.765167 11.681977 118 H 10.887022 14.842902 11.799928 119 H 11.939583 16.987510 2.276799 120 H 11.859014 15.195214 2.290500 121 H 13.349277 16.022991 2.827295 122 H 6.003580 14.340272 2.053470 123 H 7.771022 14.090039 1.993357 124 H 7.080757 15.692343 1.555051 125 H 11.485070 13.205479 1.349338 126 H 10.624645 13.134970 2.935924 127 H 10.339227 11.871370 1.702142 128 H 15.591505 15.945209 3.508877 129 H 16.356499 16.341072 5.079468 130 H 14.573767 16.145312 4.985236 131 H 14.348393 16.149035 9.483191 132 H 16.129942 16.389920 9.554434 133 H 15.229983 15.931578 11.036333 134 H 11.682850 10.112702 12.962964 135 H 13.224176 10.995516 13.203286 136 H 13.035850 9.860838 11.813513 137 H 16.495526 11.495448 11.442751 138 H 17.088235 9.886458 11.983434 139 H 15.331709 10.253339 12.008379 140 H 13.138747 4.494375 11.504806 141 H 14.134215 5.843001 12.140052 142 H 14.898668 4.259676 11.814191 143 H 13.849848 3.740467 3.067344 144 H 15.360990 4.541860 2.512561 145 H 13.800133 5.434579 2.493707 146 H 16.200634 11.197570 2.708111 147 H 15.011975 9.885699 2.440171 148 H 16.763828 9.575301 2.174697 149 H 12.742519 7.888036 3.094418 150 H 11.993387 8.870446 1.798275 151 H 12.541246 7.197298 1.442008 152 H 8.669952 2.551860 4.325535 153 H 9.676094 1.062774 4.362692 154 H 9.610624 2.057486 2.872784 155 H 13.281876 2.895014 9.222227 156 H 12.707391 1.200372 9.061666 157 H 12.605209 2.026967 10.649812 158 H 12.312661 7.448083 11.699062 159 H 11.677763 6.326879 12.958868 160 H 11.165553 8.040617 12.949072 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.346E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.114186 Norm of Displacement of Cartesian Coordinates: 0.118852 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 126 -18979.0018663 -0.0000568 0.000601 0.027438 Step 126 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.567582E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.601031E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.274376E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601283Ha -20.4188731Ha 1.49E-02 56.8m 1 Ef -18978.594199Ha -20.4117890Ha 1.16E-02 56.9m 2 Ef -18978.602196Ha -20.4197862Ha 2.53E-03 56.9m 3 Ef -18978.601497Ha -20.4190869Ha 1.23E-03 56.9m 4 Ef -18978.601392Ha -20.4189821Ha 8.55E-04 56.9m 5 Ef -18978.601353Ha -20.4189429Ha 5.90E-04 56.9m 6 Ef -18978.601349Ha -20.4189389Ha 8.96E-05 57.0m 7 Ef -18978.601368Ha -20.4189579Ha 3.97E-05 57.0m 8 Ef -18978.601373Ha -20.4189626Ha 1.87E-05 57.0m 9 Ef -18978.601374Ha -20.4189640Ha 1.10E-05 57.0m 10 Ef -18978.601375Ha -20.4189648Ha 6.73E-06 57.0m 11 Ef -18978.601376Ha -20.4189659Ha 2.44E-06 57.1m 12 Ef -18978.601376Ha -20.4189664Ha 1.04E-06 57.1m 13 Ef -18978.601377Ha -20.4189665Ha 6.47E-07 57.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17203Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12040Ha -3.276eV 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 15.509858 19.625175 17.776035 -0.000106 0.000100 -0.000766 df S 13.562865 21.300683 21.567916 0.000003 -0.000094 0.000563 df Au 16.743339 20.839703 8.711615 -0.000197 -0.000023 -0.000283 df S 14.315553 20.936918 4.785382 -0.000005 -0.000005 0.000429 df Au 18.160925 24.195070 13.188090 0.001806 -0.000346 0.000681 df Au 22.045903 26.662108 16.098577 0.003374 0.002317 0.002225 df Au 13.865212 25.456516 10.136235 -0.000629 0.002753 0.000093 df Au 14.548615 15.530138 13.093303 -0.000694 0.001301 0.001061 df Au 10.491924 17.746922 15.895908 -0.002982 -0.002357 -0.000037 df Au 15.657893 11.063609 10.253094 -0.003039 -0.002478 -0.000103 df Au 23.314889 22.365450 13.474400 -0.002491 0.000586 0.000315 df Au 26.788357 19.912251 16.345273 -0.000830 0.000481 -0.000182 df Au 22.314684 26.603238 10.728849 0.000735 -0.002442 -0.000488 df Au 27.203178 19.761541 10.954979 0.000883 -0.000682 -0.000264 df Au 13.545945 20.934280 12.988367 -0.000809 -0.002274 0.001046 df S 7.594915 15.532066 18.609567 0.000098 0.000141 0.000325 df S 30.764257 18.212941 8.579084 0.000134 0.000054 -0.000287 df Au 23.790876 16.497596 13.483953 -0.000907 -0.001396 0.002004 df Au 20.661886 20.749351 17.906173 -0.001136 0.001741 -0.000233 df S 22.386701 22.629459 21.694287 0.000734 -0.000720 -0.000263 df Au 21.947728 19.735609 9.029670 -0.000414 -0.000074 0.000051 df S 23.569904 21.764301 5.210047 0.000045 0.000015 0.000083 df Au 23.829694 11.906206 16.198302 0.000883 -0.000371 0.000265 df S 22.008904 30.596980 8.556759 0.000082 -0.000085 0.000282 df S 20.975493 30.452900 18.333210 -0.002023 -0.000187 -0.001551 df Au 19.756833 12.934237 13.106606 0.000813 0.000908 -0.000010 df S 27.454946 10.252308 18.415693 -0.000156 -0.001151 -0.000096 df Au 24.225710 11.813350 10.819356 -0.000808 0.000064 -0.000966 df S 27.871914 9.817046 8.975297 0.000193 -0.000132 -0.000206 df S 30.614314 18.567711 18.415828 0.000568 0.001110 0.000396 df Au 15.753174 10.923393 15.602858 0.002880 0.002253 -0.000502 df S 12.603887 8.284941 17.559205 0.000292 0.000116 0.000562 df S 12.753974 8.946415 7.450474 0.000177 0.000129 0.000204 df S 13.323014 29.107155 7.460043 -0.000222 -0.000058 -0.000172 df Au 18.884870 15.641439 17.745357 -0.002358 0.000310 0.000515 df S 18.871180 12.814067 21.349574 0.001115 -0.000269 -0.000207 df Au 18.378457 15.766194 8.802153 0.000386 -0.000375 0.000259 df S 19.701206 13.651305 4.907776 0.000269 -0.000112 -0.000114 df Au 13.364706 25.450907 15.412766 -0.000157 -0.002343 0.000180 df Au 10.408600 17.758847 10.521066 0.003206 0.002431 0.000007 df S 6.941899 15.553574 8.567716 0.000228 0.000249 0.000202 df S 12.262542 29.626023 16.882798 -0.000058 -0.000079 -0.000315 df Au 10.156910 11.943041 18.056746 -0.000072 -0.000166 -0.000305 df Au 9.872272 12.283425 7.958827 -0.000271 -0.000302 -0.000338 df Au 16.615563 29.976571 17.685516 -0.000023 0.000577 0.000437 df Au 17.660144 29.818653 8.103742 0.000038 0.000113 0.000154 df Au 28.953593 14.450523 18.540361 0.000118 -0.000225 0.000058 df Au 29.251949 14.044890 8.738814 -0.000357 0.000074 0.000804 df Au 20.322215 9.835637 7.088843 -0.000339 -0.000137 -0.000009 df S 20.938204 5.683902 8.549826 0.000292 0.000281 -0.000213 df Au 20.596108 5.778727 12.948370 -0.000405 -0.000039 -0.000091 df Au 19.962569 9.136451 19.105168 -0.000184 -0.000006 -0.000152 df S 20.471745 5.097916 17.315977 0.000318 0.000086 0.000136 df Au 26.339798 24.361222 7.532016 0.000068 0.000131 0.000041 df S 29.830870 26.473482 9.325913 -0.000087 -0.000028 0.000164 df Au 29.290772 26.303629 13.717051 0.000131 -0.000102 -0.000240 df Au 25.852462 24.478114 19.650671 -0.000208 0.000021 0.000138 df S 29.479191 26.541193 18.136131 -0.000036 -0.000016 -0.000049 df Au 10.583132 22.139754 6.876463 0.000052 0.000001 -0.000110 df S 6.613802 23.484481 8.377339 0.000115 -0.000037 0.000301 df Au 6.868677 23.610790 12.789286 -0.000029 0.000136 -0.000142 df Au 10.130723 22.653155 19.089877 0.000114 0.000150 -0.000017 df S 6.384874 24.090606 17.153526 -0.000048 -0.000090 -0.000172 df Au 18.850924 18.754841 13.324210 0.001978 0.000609 -0.004931 df C 6.286829 16.815938 5.401009 -0.000048 0.000039 -0.000026 df C 13.950813 9.393745 4.220099 0.000025 -0.000002 0.000025 df C 8.275905 16.504729 21.873430 -0.000026 -0.000029 -0.000081 df C 13.526831 7.430888 20.795989 0.000012 0.000002 -0.000086 df C 3.970017 21.761531 18.041236 -0.000090 -0.000028 0.000001 df C 6.390069 26.821062 7.450845 -0.000109 -0.000044 -0.000028 df C 13.833540 17.627704 3.862440 0.000017 -0.000050 -0.000033 df C 15.462620 24.108896 22.297944 -0.000039 -0.000010 0.000006 df C 10.737996 29.523946 19.999870 -0.000012 0.000000 0.000053 df C 21.423330 29.848032 21.724486 -0.000038 -0.000033 -0.000000 df C 23.160952 30.369907 5.287173 -0.000197 -0.000051 -0.000041 df C 13.191455 27.993364 4.171147 0.000009 -0.000064 -0.000020 df C 20.957225 23.705700 4.028086 0.000011 -0.000038 -0.000033 df C 29.366894 29.850495 8.678318 -0.000034 -0.000040 -0.000002 df C 28.860459 29.894396 18.800138 0.000116 -0.000041 0.000136 df C 23.689553 20.010523 23.539692 -0.000109 -0.000010 -0.000018 df C 30.747083 19.685422 21.696244 -0.000014 0.000428 -0.000056 df C 26.701609 9.389493 21.704664 -0.000029 -0.000222 0.000132 df C 27.210449 8.862196 5.704533 0.000209 0.000023 -0.000003 df C 30.290522 19.122289 5.260120 -0.000093 -0.000027 -0.000144 df C 22.867906 14.845035 4.159458 -0.000087 -0.000007 -0.000005 df C 18.129191 3.937798 7.499692 0.000051 0.000110 0.000094 df C 23.704363 4.088950 18.071455 -0.000031 0.000001 0.000112 df C 21.637353 13.586002 23.276589 0.000108 -0.000066 0.000003 df H 5.271124 15.359825 4.328453 0.000007 -0.000027 0.000016 df H 8.022296 17.354089 4.412418 -0.000007 0.000004 0.000016 df H 5.087582 18.487475 5.653371 -0.000014 -0.000039 0.000012 df H 12.459738 8.797607 2.907627 -0.000015 -0.000004 -0.000006 df H 15.624359 8.191249 3.985912 -0.000014 -0.000016 0.000007 df H 14.473097 11.364220 3.864271 0.000006 -0.000011 0.000005 df H 10.311345 16.548718 22.243139 0.000012 0.000010 -0.000000 df H 7.350233 15.149694 23.142055 0.000006 -0.000002 0.000008 df H 7.479897 18.400216 22.150691 0.000009 -0.000006 0.000010 df H 15.005545 5.984032 20.657421 0.000028 0.000001 0.000009 df H 11.851515 6.640380 21.728864 -0.000000 -0.000011 0.000012 df H 14.234447 9.060697 21.855516 0.000010 0.000006 0.000021 df H 3.718702 21.871887 20.096842 0.000007 -0.000034 -0.000005 df H 4.526073 19.843396 17.491792 0.000030 -0.000035 0.000024 df H 2.205703 22.296675 17.092044 0.000007 -0.000040 -0.000027 df H 4.631852 27.574506 8.253015 -0.000003 -0.000011 0.000018 df H 6.303672 26.897226 5.380505 0.000027 0.000000 0.000014 df H 8.010102 27.909278 8.144353 0.000018 0.000005 -0.000001 df H 13.165332 16.485637 5.458243 -0.000035 0.000016 -0.000013 df H 15.651629 16.886965 3.195815 0.000001 -0.000002 0.000018 df H 12.446587 17.601025 2.320564 0.000001 0.000007 -0.000014 df H 15.871436 25.223738 20.597343 0.000011 0.000014 0.000007 df H 17.247831 23.448713 23.120485 0.000009 0.000014 -0.000033 df H 14.426147 25.254459 23.682902 -0.000006 0.000011 -0.000016 df H 11.616498 28.121127 21.239862 -0.000002 -0.000007 -0.000007 df H 8.748617 29.027410 19.692207 -0.000003 0.000023 -0.000001 df H 10.880549 31.414387 20.841730 0.000012 -0.000003 -0.000013 df H 20.561235 31.417104 22.772049 0.000012 0.000025 -0.000004 df H 23.465624 29.793634 22.081724 -0.000000 0.000037 -0.000013 df H 20.577682 28.050475 22.303545 0.000030 0.000006 -0.000013 df H 22.566085 32.090041 4.292464 -0.000013 0.000012 -0.000009 df H 22.410328 28.703465 4.327566 0.000016 0.000004 0.000012 df H 25.228435 30.267382 5.337468 0.000013 0.000018 -0.000022 df H 11.344862 27.096659 3.876497 0.000006 -0.000026 0.000013 df H 14.684160 26.618203 3.769356 0.000011 0.000014 -0.000007 df H 13.386447 29.646339 2.932279 -0.000076 0.000005 -0.000006 df H 21.709226 24.942340 2.542837 -0.000020 0.000035 0.000030 df H 20.083888 24.818986 5.542099 -0.000032 -0.000003 0.000013 df H 19.543974 22.422929 3.218657 -0.000006 0.000008 -0.000022 df H 29.472673 30.124688 6.625850 -0.000020 0.000020 0.000016 df H 30.917255 30.880112 9.592828 -0.000001 0.000001 0.000012 df H 27.547952 30.513754 9.413259 0.000010 0.000007 0.000053 df H 27.088786 30.520929 17.930497 0.000052 0.000002 -0.000010 df H 30.453736 30.990148 18.050634 0.000040 -0.000013 0.000003 df H 28.767667 30.121361 20.859330 0.000001 -0.000040 -0.000008 df H 22.094052 19.104660 24.501323 -0.000006 -0.000039 -0.000043 df H 25.001801 20.782858 24.946698 0.000059 -0.000005 -0.000009 df H 24.646141 18.637617 22.321274 0.000080 0.000036 0.000009 df H 31.164374 21.715145 21.635897 0.000066 -0.000154 -0.000180 df H 32.288407 18.672864 22.645527 -0.000028 -0.000029 0.000031 df H 28.969035 19.363745 22.697446 0.000034 -0.000185 0.000046 df H 24.825537 8.508065 21.749031 -0.000031 0.000255 -0.000076 df H 26.729344 11.040607 22.948588 0.000150 0.000024 0.000081 df H 28.147868 8.037560 22.324926 0.000057 0.000161 0.000003 df H 26.168419 7.071987 5.788214 -0.000044 0.000031 -0.000012 df H 29.024960 8.585550 4.739852 -0.000024 0.000017 0.000014 df H 26.076204 10.274151 4.707150 -0.000070 -0.000016 0.000004 df H 30.623821 21.164272 5.123592 -0.000018 0.000028 0.000002 df H 28.374284 18.689286 4.611810 0.000016 0.000021 0.000013 df H 31.684577 18.097482 4.115618 -0.000002 0.000021 0.000007 df H 24.077035 14.904207 5.842168 -0.000003 0.000031 0.000006 df H 22.656127 16.759795 3.395331 -0.000007 -0.000017 -0.000031 df H 23.691020 13.598088 2.720762 0.000021 -0.000016 0.000021 df H 16.383276 4.822147 8.176526 -0.000018 0.000004 -0.000028 df H 18.283344 2.007249 8.239616 -0.000022 -0.000011 0.000006 df H 18.156248 3.891134 5.427017 -0.000023 -0.000007 -0.000019 df H 25.101493 5.477048 17.430075 0.000005 -0.000028 0.000000 df H 24.021264 2.272582 17.124441 -0.000016 0.000006 -0.000039 df H 23.822791 3.833897 20.125805 -0.000042 -0.000027 -0.000003 df H 23.268936 14.070217 22.098992 0.000034 0.000005 0.000009 df H 22.068306 11.960434 24.487651 0.000048 0.000008 -0.000025 df H 21.104315 15.199706 24.459313 0.000007 0.000034 -0.000036 df binding energy -20.8195063Ha -566.52783eV -13064.698kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2156901Ha Electrostatic = 5.1537369Ha Exchange-correlation = 7.3370643Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005397Ha ===================== Total DFT-D energy = -18979.0019164Ha Total Energy Binding E Time Iter Ef -18979.001916Ha -20.8195063Ha 57.2m 15 Df binding energy extrapolated to T=0K -20.8195063 Ha -566.52783 eV Evaluating last optimization step: Predicted energy change = -0.346E-04 Ha Actual energy change = -0.500E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.207464 10.385196 9.406672 2 S 7.177159 11.271836 11.413250 3 Au 8.860193 11.027896 4.609988 4 S 7.575465 11.079340 2.532315 5 Au 9.610348 12.803480 6.978837 6 Au 11.666189 14.108980 8.519000 7 Au 7.337154 13.471008 5.363865 8 Au 7.698795 8.218195 6.928678 9 Au 5.552087 9.391267 8.411752 10 Au 8.285800 5.854610 5.425703 11 Au 12.337708 11.835287 7.130345 12 Au 14.175788 10.537110 8.649546 13 Au 11.808422 14.077827 5.677462 14 Au 14.395302 10.457357 5.797125 15 Au 7.168205 11.077944 6.873148 16 S 4.019056 8.219215 9.847759 17 S 16.279744 9.637874 4.539856 18 Au 12.589589 8.730152 7.135401 19 Au 10.933799 10.980084 9.475538 20 S 11.846532 11.974994 11.480122 21 Au 11.614238 10.443635 4.778296 22 S 12.472656 11.517172 2.757038 23 Au 12.610131 6.300493 8.571772 24 S 11.646610 16.191224 4.528042 25 S 11.099753 16.114981 9.701517 26 Au 10.454866 6.844503 6.935717 27 S 14.528532 5.425288 9.745165 28 Au 12.819693 6.251356 5.725357 29 S 14.749182 5.194957 4.749522 30 S 16.200397 9.825609 9.745236 31 Au 8.336221 5.780410 8.256677 32 S 6.669690 4.384202 9.291931 33 S 6.749113 4.734239 3.942621 34 S 7.050235 15.402843 3.947685 35 Au 9.993443 8.277093 9.390439 36 S 9.986199 6.780912 11.297708 37 Au 9.725461 8.343111 4.657899 38 S 10.425429 7.223960 2.597083 39 Au 7.072298 13.468040 8.156085 40 Au 5.507994 9.397577 5.567508 41 S 3.673495 8.230597 4.533840 42 S 6.489058 15.677416 8.933992 43 Au 5.374805 6.319985 9.555218 44 Au 5.224182 6.500109 4.211630 45 Au 8.792577 15.862918 9.358772 46 Au 9.345346 15.779352 4.288316 47 Au 15.321582 7.646888 9.811137 48 Au 15.479465 7.432236 4.624381 49 Au 10.754053 5.204795 3.751254 50 S 11.080021 3.007791 4.524373 51 Au 10.898991 3.057971 6.851982 52 Au 10.563736 4.834802 10.110019 53 S 10.833181 2.697701 9.163220 54 Au 13.938421 12.891403 3.985771 55 S 15.785817 14.009163 4.935061 56 Au 15.500009 13.919281 7.258751 57 Au 13.680534 12.953260 10.398688 58 S 15.599716 14.044994 9.597227 59 Au 5.600352 11.715853 3.638868 60 S 3.499874 12.427452 4.433097 61 Au 3.634747 12.494292 6.767799 62 Au 5.360948 11.987533 10.101928 63 S 3.378730 12.748200 9.077255 64 Au 9.975480 9.924634 7.050868 65 C 3.326846 8.898611 2.858091 66 C 7.382452 4.970956 2.233180 67 C 4.379421 8.733926 11.574921 68 C 7.158091 3.932256 11.004763 69 C 2.100843 11.515706 9.547011 70 C 3.381479 14.193095 3.942817 71 C 7.320394 9.328179 2.043915 72 C 8.182466 12.757878 11.799564 73 C 5.682303 15.623399 10.583475 74 C 11.336738 15.794898 11.496103 75 C 12.256248 16.071063 2.797852 76 C 6.980617 14.813450 2.207276 77 C 11.090086 12.544516 2.131571 78 C 15.540291 15.796202 4.592368 79 C 15.272297 15.819433 9.948605 80 C 12.535972 10.589113 12.456668 81 C 16.270656 10.417077 11.481158 82 C 14.129883 4.968706 11.485613 83 C 14.399149 4.689672 3.018709 84 C 16.029054 10.119080 2.783536 85 C 12.101175 7.855654 2.201090 86 C 9.593555 2.083793 3.968666 87 C 12.543809 2.163779 9.563002 88 C 11.449994 7.189403 12.317441 89 H 2.789359 8.128069 2.290519 90 H 4.245216 9.183388 2.334951 91 H 2.692232 9.783151 2.991635 92 H 6.593409 4.655493 1.538650 93 H 8.268055 4.334622 2.109254 94 H 7.658833 6.013686 2.044884 95 H 5.456529 8.757204 11.770562 96 H 3.889576 8.016873 12.246248 97 H 3.958191 9.736975 11.721641 98 H 7.940593 3.166613 10.931436 99 H 6.271551 3.513938 11.498420 100 H 7.532545 4.794715 11.565441 101 H 1.967852 11.574104 10.634791 102 H 2.395094 10.500673 9.256258 103 H 1.167208 11.798892 9.044720 104 H 2.451071 14.591800 4.367307 105 H 3.335759 14.233399 2.847241 106 H 4.238764 14.768954 4.309806 107 H 6.966794 8.723824 2.888378 108 H 8.282485 8.936197 1.691152 109 H 6.586450 9.314061 1.227990 110 H 8.398802 13.347827 10.899644 111 H 9.127159 12.408525 12.234834 112 H 7.633988 13.364084 12.532452 113 H 6.147186 14.881059 11.239651 114 H 4.629569 15.360644 10.420667 115 H 5.757738 16.623778 11.028968 116 H 10.880537 16.625215 12.050449 117 H 12.417474 15.766112 11.685145 118 H 10.889240 14.843672 11.802528 119 H 11.941458 16.981318 2.271474 120 H 11.859035 15.189220 2.290049 121 H 13.350313 16.016809 2.824466 122 H 6.003442 14.338935 2.051354 123 H 7.770523 14.085747 1.994657 124 H 7.083803 15.688167 1.551695 125 H 11.488027 13.198918 1.345611 126 H 10.627936 13.133642 2.932752 127 H 10.342225 11.865703 1.703240 128 H 15.596267 15.941299 3.506249 129 H 16.360707 16.341051 5.076306 130 H 14.577749 16.147183 4.981282 131 H 14.334768 16.150980 9.488410 132 H 16.115423 16.399280 9.551984 133 H 15.223194 15.939538 11.038282 134 H 11.691669 10.109750 12.965542 135 H 13.230383 10.997815 13.201224 136 H 13.042176 9.862602 11.811910 137 H 16.491477 11.491160 11.449223 138 H 17.086289 9.881254 11.983497 139 H 15.329753 10.246852 12.010971 140 H 13.137108 4.502274 11.509092 141 H 14.144560 5.842438 12.143870 142 H 14.895210 4.253294 11.813842 143 H 13.847731 3.742334 3.062991 144 H 15.359347 4.543277 2.508221 145 H 13.798933 5.436847 2.490917 146 H 16.205428 11.199650 2.711288 147 H 15.015025 9.889944 2.440465 148 H 16.766756 9.576775 2.177891 149 H 12.741018 7.886967 3.091542 150 H 11.989106 8.868902 1.796732 151 H 12.536748 7.195798 1.439765 152 H 8.669656 2.551770 4.326831 153 H 9.675129 1.062190 4.360217 154 H 9.607873 2.059099 2.871854 155 H 13.283138 2.898329 9.223598 156 H 12.711506 1.202599 9.061864 157 H 12.606478 2.028811 10.650117 158 H 12.313391 7.445638 11.694283 159 H 11.678045 6.329189 12.958307 160 H 11.167922 8.043338 12.943311 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.322E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.112825 Norm of Displacement of Cartesian Coordinates: 0.115859 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 127 -18979.0019164 -0.0000500 0.000750 0.025731 Step 127 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.500114E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.749561E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.257313E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601338Ha -20.4189276Ha 1.49E-02 57.3m 1 Ef -18978.594260Ha -20.4118497Ha 1.16E-02 57.3m 2 Ef -18978.602257Ha -20.4198474Ha 2.53E-03 57.3m 3 Ef -18978.601556Ha -20.4191458Ha 1.23E-03 57.3m 4 Ef -18978.601451Ha -20.4190411Ha 8.57E-04 57.4m 5 Ef -18978.601412Ha -20.4190016Ha 5.90E-04 57.4m 6 Ef -18978.601408Ha -20.4189976Ha 8.96E-05 57.4m 7 Ef -18978.601427Ha -20.4190168Ha 3.95E-05 57.4m 8 Ef -18978.601431Ha -20.4190213Ha 1.84E-05 57.4m 9 Ef -18978.601433Ha -20.4190226Ha 1.09E-05 57.4m 10 Ef -18978.601434Ha -20.4190235Ha 6.62E-06 57.5m 11 Ef -18978.601435Ha -20.4190248Ha 2.37E-06 57.5m 12 Ef -18978.601435Ha -20.4190253Ha 1.00E-06 57.5m 13 Ef -18978.601435Ha -20.4190254Ha 6.31E-07 57.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17202Ha -4.681eV Energy of Lowest Unoccupied Molecular Orbital: -0.12040Ha -3.276eV 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 15.513249 19.623181 17.778717 0.000015 0.000100 -0.000607 df S 13.562360 21.297182 21.567157 -0.000003 -0.000099 0.000455 df Au 16.745811 20.842258 8.712374 -0.000320 -0.000078 -0.000295 df S 14.317703 20.938626 4.787644 0.000027 -0.000010 0.000501 df Au 18.163958 24.200156 13.177396 0.001857 -0.000312 0.000518 df Au 22.047129 26.662708 16.100501 0.003457 0.002252 0.002248 df Au 13.863489 25.460229 10.136876 -0.000590 0.002671 0.000122 df Au 14.549404 15.532811 13.094993 -0.000839 0.001339 0.001054 df Au 10.490915 17.748833 15.895098 -0.003138 -0.002460 0.000037 df Au 15.656950 11.065401 10.254127 -0.003034 -0.002492 -0.000074 df Au 23.313401 22.371534 13.472660 -0.002506 0.000737 0.000231 df Au 26.783258 19.917246 16.345150 -0.000799 0.000438 -0.000260 df Au 22.317311 26.608724 10.728053 0.000716 -0.002514 -0.000432 df Au 27.201900 19.767568 10.957221 0.000773 -0.000623 -0.000198 df Au 13.550603 20.935159 12.988003 -0.000754 -0.002377 0.000827 df S 7.589652 15.532294 18.599572 0.000147 0.000111 0.000176 df S 30.763173 18.214750 8.584532 0.000101 0.000114 -0.000341 df Au 23.794281 16.496679 13.483214 -0.000812 -0.001251 0.002012 df Au 20.663361 20.747885 17.908303 -0.001327 0.001722 -0.000253 df S 22.386908 22.627385 21.697140 0.000618 -0.000617 -0.000314 df Au 21.952589 19.736059 9.030255 -0.000243 0.000001 0.000029 df S 23.576580 21.761384 5.210792 0.000084 -0.000070 0.000140 df Au 23.828651 11.904820 16.200003 0.000846 -0.000445 0.000371 df S 22.011147 30.597466 8.549130 0.000189 -0.000138 0.000328 df S 20.980695 30.453131 18.336978 -0.002028 -0.000221 -0.001574 df Au 19.756702 12.932830 13.107065 0.000681 0.000917 0.000173 df S 27.456270 10.255382 18.418069 -0.000109 -0.001059 -0.000077 df Au 24.228418 11.812003 10.819357 -0.000562 -0.000028 -0.001094 df S 27.871304 9.818130 8.968974 0.000163 -0.000084 -0.000156 df S 30.606883 18.566992 18.414524 0.000424 0.000940 0.000211 df Au 15.751278 10.922162 15.602436 0.002842 0.002212 -0.000492 df S 12.597692 8.284390 17.552997 0.000198 0.000101 0.000486 df S 12.752098 8.944889 7.454838 0.000176 0.000113 0.000208 df S 13.321663 29.109307 7.454349 -0.000398 0.000067 -0.000266 df Au 18.886919 15.638934 17.741242 -0.002358 0.000304 0.000361 df S 18.871384 12.815069 21.349317 0.001033 -0.000139 -0.000129 df Au 18.379570 15.770326 8.802639 0.000387 -0.000283 0.000052 df S 19.695028 13.649119 4.910934 0.000220 -0.000225 0.000001 df Au 13.374450 25.451552 15.417485 -0.000116 -0.002270 0.000355 df Au 10.410500 17.761237 10.521701 0.003158 0.002383 0.000026 df S 6.943869 15.555230 8.571991 0.000296 0.000290 0.000185 df S 12.268292 29.625477 16.890299 -0.000026 -0.000043 -0.000269 df Au 10.151715 11.943281 18.048547 -0.000058 -0.000136 -0.000279 df Au 9.871638 12.282826 7.964415 -0.000274 -0.000295 -0.000326 df Au 16.621098 29.976571 17.690423 -0.000002 0.000571 0.000432 df Au 17.660773 29.820532 8.095989 0.000047 0.000143 0.000153 df Au 28.953615 14.451638 18.549696 0.000232 -0.000021 0.000488 df Au 29.247077 14.047557 8.735900 -0.000447 0.000044 0.000805 df Au 20.318904 9.834613 7.090938 -0.000392 -0.000055 -0.000057 df S 20.938415 5.682433 8.549481 0.000379 0.000320 -0.000206 df Au 20.599181 5.776380 12.948574 -0.000368 -0.000061 -0.000043 df Au 19.963014 9.134445 19.107285 -0.000075 -0.000098 -0.000135 df S 20.474399 5.096422 17.316025 0.000285 0.000018 0.000052 df Au 26.342744 24.360884 7.535468 0.000033 0.000064 0.000050 df S 29.832515 26.474796 9.332267 -0.000030 -0.000008 0.000176 df Au 29.287238 26.313522 13.723693 0.000116 -0.000052 -0.000196 df Au 25.851427 24.480780 19.654558 -0.000102 -0.000037 0.000091 df S 29.472502 26.554542 18.143012 -0.000114 -0.000033 0.000061 df Au 10.583589 22.139699 6.876537 0.000021 -0.000030 -0.000093 df S 6.613375 23.483309 8.374818 0.000134 -0.000024 0.000271 df Au 6.870133 23.610856 12.786542 0.000012 0.000141 -0.000192 df Au 10.133198 22.652652 19.087381 0.000142 0.000147 -0.000015 df S 6.388782 24.093408 17.151030 -0.000067 -0.000107 -0.000135 df Au 18.856148 18.757442 13.326740 0.002114 0.000681 -0.004738 df C 6.286751 16.814883 5.404944 -0.000027 0.000035 0.000049 df C 13.945221 9.392663 4.223100 -0.000011 0.000005 0.000021 df C 8.266819 16.501615 21.865673 -0.000019 -0.000018 -0.000057 df C 13.519530 7.431997 20.790885 0.000014 0.000044 -0.000038 df C 3.970928 21.768738 18.042471 -0.000100 -0.000051 0.000033 df C 6.388426 26.819451 7.447628 -0.000085 -0.000068 -0.000019 df C 13.835487 17.629947 3.863450 -0.000004 -0.000008 -0.000047 df C 15.463219 24.103486 22.302837 -0.000003 0.000022 0.000005 df C 10.744684 29.519588 20.007587 -0.000027 0.000020 0.000024 df C 21.426324 29.848700 21.728697 -0.000037 -0.000020 0.000000 df C 23.166711 30.362318 5.281125 -0.000160 -0.000065 -0.000082 df C 13.190853 27.989650 4.167276 0.000002 -0.000088 -0.000037 df C 20.962734 23.699418 4.023704 -0.000118 0.000009 -0.000137 df C 29.373614 29.850779 8.674919 -0.000003 0.000001 -0.000050 df C 28.842295 29.906483 18.802649 0.000176 -0.000019 0.000045 df C 23.698189 20.010394 23.540912 -0.000002 -0.000180 0.000001 df C 30.739704 19.673470 21.697327 -0.000157 -0.000231 -0.000409 df C 26.702252 9.388860 21.704664 0.000154 0.000256 -0.000100 df C 27.205970 8.865499 5.698145 0.000168 0.000002 -0.000022 df C 30.300876 19.128681 5.265603 -0.000085 -0.000015 -0.000087 df C 22.860462 14.842523 4.156148 -0.000092 0.000014 -0.000008 df C 18.128236 3.936620 7.499479 -0.000062 0.000049 0.000034 df C 23.707990 4.091436 18.073035 0.000001 0.000061 0.000089 df C 21.638584 13.588526 23.274732 0.000237 -0.000063 -0.000010 df H 5.267723 15.358927 4.335168 0.000014 -0.000029 -0.000009 df H 8.021396 17.349606 4.413105 -0.000012 -0.000002 0.000004 df H 5.089791 18.488199 5.656848 -0.000029 -0.000031 0.000014 df H 12.453640 8.794416 2.912270 -0.000007 -0.000012 0.000004 df H 15.620307 8.192643 3.987170 -0.000001 0.000002 -0.000007 df H 14.464852 11.363672 3.866456 0.000008 -0.000018 0.000009 df H 10.301858 16.544534 22.237796 0.000014 0.000002 0.000007 df H 7.339466 15.145301 23.131688 0.000020 -0.000004 0.000007 df H 7.471049 18.397044 22.144014 0.000011 0.000001 0.000013 df H 14.999381 5.986122 20.653428 0.000036 -0.000004 0.000010 df H 11.844556 6.640581 21.723620 0.000005 -0.000023 0.000017 df H 14.225812 9.062742 21.849705 0.000006 -0.000006 0.000002 df H 3.723265 21.879739 20.098477 0.000013 -0.000023 -0.000006 df H 4.522307 19.849610 17.491720 0.000026 -0.000037 0.000014 df H 2.206073 22.307582 17.096245 -0.000002 -0.000027 -0.000030 df H 4.630149 27.572283 8.250194 0.000001 -0.000019 0.000013 df H 6.301004 26.895162 5.377308 0.000009 -0.000002 0.000015 df H 8.008158 27.908610 8.140393 0.000016 0.000011 0.000005 df H 13.167171 16.487486 5.458943 -0.000022 0.000009 -0.000004 df H 15.653492 16.888796 3.197023 0.000007 -0.000013 0.000031 df H 12.448751 17.603953 2.321420 0.000009 0.000011 -0.000011 df H 15.876664 25.218843 20.603736 0.000009 0.000015 -0.000001 df H 17.245876 23.440767 23.128850 -0.000009 0.000007 -0.000017 df H 14.425020 25.248922 23.686596 0.000001 0.000007 -0.000005 df H 11.624607 28.116480 21.246294 -0.000000 -0.000010 0.000006 df H 8.755689 29.021378 19.699857 -0.000010 -0.000002 -0.000005 df H 10.885857 31.409263 20.851422 0.000026 -0.000010 -0.000000 df H 20.563557 31.418190 22.775064 0.000012 0.000028 -0.000011 df H 23.468239 29.794085 22.087893 -0.000010 0.000039 -0.000004 df H 20.579819 28.051419 22.307420 0.000025 0.000005 -0.000014 df H 22.574169 32.080402 4.281618 -0.000017 -0.000001 -0.000013 df H 22.415408 28.694300 4.324995 0.000013 0.000033 0.000035 df H 25.234064 30.258015 5.334131 0.000027 0.000014 -0.000016 df H 11.342696 27.096198 3.872453 0.000014 -0.000037 0.000016 df H 14.680901 26.610446 3.769706 0.000007 0.000021 -0.000007 df H 13.391214 29.639652 2.925320 -0.000070 0.000010 -0.000016 df H 21.714757 24.930829 2.534130 0.000011 0.000027 0.000051 df H 20.090552 24.817678 5.534803 -0.000022 0.000020 0.000030 df H 19.549273 22.413597 3.219560 -0.000004 -0.000017 -0.000010 df H 29.481834 30.118955 6.621811 -0.000036 0.000007 0.000022 df H 30.924385 30.880600 9.588529 0.000013 -0.000009 0.000018 df H 27.554584 30.518246 9.405999 0.000002 0.000006 0.000055 df H 27.064634 30.524702 17.939182 -0.000016 -0.000001 0.000052 df H 30.428005 31.007378 18.044749 0.000009 -0.000005 -0.000005 df H 28.756619 30.137143 20.861796 0.000005 -0.000047 -0.000005 df H 22.107253 19.101996 24.507359 0.000031 -0.000028 -0.000033 df H 25.011621 20.786655 24.944529 0.000016 0.000019 0.000002 df H 24.654462 18.639327 22.320477 0.000074 0.000081 0.000012 df H 31.156288 21.704401 21.649048 0.000012 0.000016 0.000025 df H 32.281116 18.658517 22.644065 0.000026 0.000019 0.000047 df H 28.961876 19.351270 22.698497 0.000057 0.000006 0.000066 df H 24.822710 8.513907 21.749803 -0.000066 0.000110 -0.000028 df H 26.738370 11.035817 22.953680 0.000131 -0.000013 0.000086 df H 28.140898 8.026070 22.320245 -0.000000 0.000002 0.000007 df H 26.163377 7.075617 5.781556 -0.000047 0.000026 -0.000011 df H 29.019717 8.589074 4.731856 -0.000010 0.000032 0.000010 df H 26.071754 10.278731 4.702611 -0.000055 -0.000013 -0.000003 df H 30.639562 21.169938 5.131589 -0.000007 0.000024 -0.000010 df H 28.385557 18.700778 4.611134 0.000020 0.000010 0.000007 df H 31.695608 18.101588 4.123877 -0.000000 0.000015 0.000000 df H 24.073099 14.901540 5.836364 0.000004 0.000024 0.000001 df H 22.647560 16.757366 3.392566 -0.000005 -0.000016 -0.000027 df H 23.680620 13.595424 2.715852 0.000036 -0.000022 0.000023 df H 16.383199 4.819757 8.179973 -0.000001 -0.000004 -0.000010 df H 18.283778 2.005040 8.236177 -0.000024 0.000001 -0.000009 df H 18.153402 3.893557 5.426748 -0.000008 -0.000002 -0.000020 df H 25.103398 5.481261 17.432050 -0.000023 -0.000024 0.000042 df H 24.027066 2.274893 17.126965 -0.000028 -0.000025 -0.000034 df H 23.826147 3.837364 20.127527 -0.000029 -0.000020 -0.000005 df H 23.270930 14.067598 22.096323 -0.000003 0.000005 0.000018 df H 22.066297 11.965910 24.490834 0.000018 0.000030 -0.000009 df H 21.106670 15.205802 24.452960 -0.000012 0.000022 -0.000037 df binding energy -20.8195525Ha -566.52909eV -13064.727kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2156328Ha Electrostatic = 5.1536208Ha Exchange-correlation = 7.3370642Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005271Ha ===================== Total DFT-D energy = -18979.0019626Ha Total Energy Binding E Time Iter Ef -18979.001963Ha -20.8195525Ha 57.6m 15 Df binding energy extrapolated to T=0K -20.8195525 Ha -566.52909 eV Evaluating last optimization step: Predicted energy change = -0.322E-04 Ha Actual energy change = -0.462E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.209258 10.384140 9.408092 2 S 7.176892 11.269983 11.412848 3 Au 8.861501 11.029248 4.610390 4 S 7.576602 11.080244 2.533512 5 Au 9.611953 12.806171 6.973177 6 Au 11.666838 14.109297 8.520018 7 Au 7.336243 13.472973 5.364204 8 Au 7.699213 8.219609 6.929572 9 Au 5.551553 9.392278 8.411324 10 Au 8.285301 5.855558 5.426250 11 Au 12.336920 11.838506 7.129425 12 Au 14.173090 10.539753 8.649481 13 Au 11.809813 14.080731 5.677041 14 Au 14.394625 10.460547 5.798312 15 Au 7.170670 11.078409 6.872955 16 S 4.016271 8.219336 9.842470 17 S 16.279170 9.638831 4.542739 18 Au 12.591391 8.729666 7.135010 19 Au 10.934580 10.979308 9.476666 20 S 11.846642 11.973896 11.481632 21 Au 11.616810 10.443873 4.778605 22 S 12.476189 11.515629 2.757432 23 Au 12.609579 6.299759 8.572672 24 S 11.647798 16.191482 4.524005 25 S 11.102506 16.115103 9.703511 26 Au 10.454796 6.843759 6.935960 27 S 14.529233 5.426914 9.746423 28 Au 12.821126 6.250643 5.725357 29 S 14.748859 5.195531 4.746176 30 S 16.196465 9.825229 9.744547 31 Au 8.335217 5.779759 8.256454 32 S 6.666412 4.383910 9.288646 33 S 6.748120 4.733432 3.944930 34 S 7.049520 15.403982 3.944672 35 Au 9.994527 8.275768 9.388261 36 S 9.986306 6.781442 11.297572 37 Au 9.726050 8.345297 4.658156 38 S 10.422160 7.222802 2.598754 39 Au 7.077454 13.468381 8.158582 40 Au 5.509000 9.398842 5.567844 41 S 3.674537 8.231473 4.536102 42 S 6.492101 15.677127 8.937961 43 Au 5.372056 6.320112 9.550880 44 Au 5.223846 6.499792 4.214587 45 Au 8.795506 15.862918 9.361369 46 Au 9.345678 15.780346 4.284213 47 Au 15.321593 7.647477 9.816076 48 Au 15.476887 7.433647 4.622839 49 Au 10.752301 5.204253 3.752363 50 S 11.080132 3.007014 4.524190 51 Au 10.900617 3.056729 6.852090 52 Au 10.563972 4.833740 10.111140 53 S 10.834585 2.696911 9.163246 54 Au 13.939980 12.891225 3.987598 55 S 15.786687 14.009859 4.938423 56 Au 15.498139 13.924516 7.262266 57 Au 13.679986 12.954671 10.400744 58 S 15.596176 14.052059 9.600869 59 Au 5.600594 11.715824 3.638907 60 S 3.499647 12.426832 4.431763 61 Au 3.635518 12.494327 6.766347 62 Au 5.362257 11.987267 10.100607 63 S 3.380798 12.749682 9.075934 64 Au 9.978244 9.926011 7.052207 65 C 3.326805 8.898053 2.860173 66 C 7.379493 4.970383 2.234768 67 C 4.374612 8.732279 11.570816 68 C 7.154227 3.932844 11.002062 69 C 2.101325 11.519520 9.547664 70 C 3.380610 14.192242 3.941115 71 C 7.321424 9.329366 2.044450 72 C 8.182783 12.755016 11.802153 73 C 5.685842 15.621093 10.587559 74 C 11.338322 15.795252 11.498331 75 C 12.259295 16.067047 2.794651 76 C 6.980299 14.811485 2.205227 77 C 11.093001 12.541192 2.129253 78 C 15.543847 15.796352 4.590569 79 C 15.262685 15.825829 9.949933 80 C 12.540541 10.589045 12.457314 81 C 16.266751 10.410752 11.481731 82 C 14.130223 4.968371 11.485614 83 C 14.396779 4.691420 3.015329 84 C 16.034533 10.122462 2.786437 85 C 12.097236 7.854325 2.199339 86 C 9.593049 2.083170 3.968553 87 C 12.545728 2.165095 9.563838 88 C 11.450646 7.190738 12.316458 89 H 2.787559 8.127594 2.294072 90 H 4.244740 9.181016 2.335315 91 H 2.693401 9.783533 2.993475 92 H 6.590182 4.653805 1.541107 93 H 8.265910 4.335360 2.109920 94 H 7.654470 6.013396 2.046040 95 H 5.451508 8.754990 11.767735 96 H 3.883878 8.014548 12.240762 97 H 3.953509 9.735296 11.718107 98 H 7.937330 3.167720 10.929323 99 H 6.267869 3.514044 11.495645 100 H 7.527976 4.795797 11.562366 101 H 1.970267 11.578259 10.635656 102 H 2.393102 10.503961 9.256220 103 H 1.167404 11.804664 9.046943 104 H 2.450169 14.590624 4.365815 105 H 3.334348 14.232307 2.845549 106 H 4.237735 14.768600 4.307710 107 H 6.967767 8.724802 2.888748 108 H 8.283471 8.937166 1.691792 109 H 6.587595 9.315611 1.228443 110 H 8.401569 13.345237 10.903027 111 H 9.126124 12.404320 12.239260 112 H 7.633392 13.361154 12.534407 113 H 6.151477 14.878600 11.243054 114 H 4.633311 15.357452 10.424715 115 H 5.760547 16.621066 11.034097 116 H 10.881766 16.625790 12.052045 117 H 12.418857 15.766351 11.688409 118 H 10.890371 14.844172 11.804578 119 H 11.945736 16.976218 2.265735 120 H 11.861723 15.184370 2.288689 121 H 13.353291 16.011852 2.822700 122 H 6.002296 14.338690 2.049214 123 H 7.768798 14.081642 1.994843 124 H 7.086325 15.684628 1.548012 125 H 11.490955 13.192827 1.341004 126 H 10.631462 13.132949 2.928891 127 H 10.345030 11.860765 1.703718 128 H 15.601115 15.938265 3.504112 129 H 16.364480 16.341310 5.074031 130 H 14.581258 16.149560 4.977440 131 H 14.321987 16.152977 9.493006 132 H 16.101807 16.408398 9.548870 133 H 15.217347 15.947889 11.039587 134 H 11.698654 10.108341 12.968736 135 H 13.235580 10.999824 13.200076 136 H 13.046579 9.863507 11.811488 137 H 16.487198 11.485474 11.456183 138 H 17.082431 9.873662 11.982723 139 H 15.325965 10.240251 12.011527 140 H 13.135612 4.505366 11.509500 141 H 14.149336 5.839903 12.146564 142 H 14.891522 4.247214 11.811365 143 H 13.845063 3.744255 3.059468 144 H 15.356573 4.545142 2.503990 145 H 13.796578 5.439270 2.488515 146 H 16.213758 11.202649 2.715520 147 H 15.020990 9.896026 2.440107 148 H 16.772593 9.578948 2.182262 149 H 12.738935 7.885555 3.088471 150 H 11.984572 8.867616 1.795269 151 H 12.531244 7.194389 1.437167 152 H 8.669616 2.550505 4.328655 153 H 9.675358 1.061022 4.358397 154 H 9.606367 2.060382 2.871712 155 H 13.284146 2.900558 9.224643 156 H 12.714576 1.203821 9.063200 157 H 12.608254 2.030646 10.651029 158 H 12.314446 7.444252 11.692870 159 H 11.676982 6.332087 12.959991 160 H 11.169169 8.046564 12.939949 ---------------------------------------------------------------------- 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: 0.117278 Norm of Displacement of Cartesian Coordinates: 0.118566 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 128 -18979.0019626 -0.0000462 0.000628 0.023245 Step 128 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.462011E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.628147E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.232452E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601381Ha -20.4189708Ha 1.49E-02 57.7m 1 Ef -18978.594316Ha -20.4119062Ha 1.16E-02 57.7m 2 Ef -18978.602314Ha -20.4199040Ha 2.54E-03 57.7m 3 Ef -18978.601609Ha -20.4191991Ha 1.23E-03 57.8m 4 Ef -18978.601505Ha -20.4190946Ha 8.60E-04 57.8m 5 Ef -18978.601464Ha -20.4190544Ha 5.88E-04 57.8m 6 Ef -18978.601461Ha -20.4190507Ha 8.97E-05 57.8m 7 Ef -18978.601480Ha -20.4190700Ha 3.94E-05 57.8m 8 Ef -18978.601484Ha -20.4190744Ha 1.83E-05 57.9m 9 Ef -18978.601486Ha -20.4190757Ha 1.08E-05 57.9m 10 Ef -18978.601487Ha -20.4190767Ha 6.49E-06 57.9m 11 Ef -18978.601488Ha -20.4190780Ha 2.33E-06 57.9m 12 Ef -18978.601489Ha -20.4190785Ha 9.94E-07 57.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17200Ha -4.680eV Energy of Lowest Unoccupied Molecular Orbital: -0.12041Ha -3.276eV 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 15.517345 19.620939 17.781526 0.000108 0.000116 -0.000400 df S 13.562204 21.292233 21.565702 0.000012 -0.000104 0.000292 df Au 16.748869 20.845141 8.712403 -0.000392 -0.000143 -0.000288 df S 14.319870 20.941207 4.788142 0.000070 -0.000005 0.000465 df Au 18.166477 24.205381 13.166077 0.001823 -0.000274 0.000358 df Au 22.047912 26.662911 16.102277 0.003534 0.002180 0.002299 df Au 13.862008 25.463558 10.136801 -0.000536 0.002599 0.000130 df Au 14.550463 15.535043 13.096840 -0.000974 0.001317 0.001048 df Au 10.490384 17.750725 15.894694 -0.003294 -0.002567 0.000123 df Au 15.655056 11.066929 10.255143 -0.003031 -0.002504 -0.000045 df Au 23.312204 22.377916 13.469622 -0.002445 0.000843 0.000127 df Au 26.778668 19.922667 16.343301 -0.000721 0.000364 -0.000386 df Au 22.319727 26.614546 10.726186 0.000701 -0.002602 -0.000384 df Au 27.201209 19.774737 10.960158 0.000618 -0.000540 -0.000003 df Au 13.555799 20.936844 12.988019 -0.000676 -0.002311 0.000680 df S 7.584174 15.532827 18.589873 0.000185 0.000066 0.000017 df S 30.764073 18.216170 8.592858 0.000083 0.000128 -0.000436 df Au 23.797876 16.496170 13.481524 -0.000690 -0.001115 0.002037 df Au 20.665778 20.746210 17.910333 -0.001544 0.001657 -0.000287 df S 22.389116 22.625902 21.699976 0.000534 -0.000578 -0.000260 df Au 21.958088 19.736436 9.029482 -0.000074 0.000071 -0.000012 df S 23.582505 21.758955 5.209587 0.000089 -0.000124 0.000173 df Au 23.826661 11.904009 16.200328 0.000847 -0.000522 0.000417 df S 22.013446 30.599115 8.540586 0.000217 -0.000173 0.000336 df S 20.985136 30.452856 18.341297 -0.002050 -0.000225 -0.001593 df Au 19.755808 12.930973 13.107491 0.000623 0.000875 0.000388 df S 27.456572 10.261747 18.419172 0.000082 -0.000622 -0.000017 df Au 24.229901 11.810869 10.820272 -0.000404 -0.000088 -0.001117 df S 27.870052 9.819958 8.963502 0.000162 -0.000042 -0.000110 df S 30.598582 18.564897 18.411285 0.000163 0.000478 0.000021 df Au 15.748884 10.920696 15.602170 0.002808 0.002185 -0.000494 df S 12.590779 8.283719 17.546691 0.000090 0.000071 0.000395 df S 12.749673 8.942927 7.458829 0.000164 0.000100 0.000204 df S 13.321918 29.111896 7.449729 -0.000471 0.000169 -0.000344 df Au 18.889910 15.636672 17.736829 -0.002395 0.000304 0.000187 df S 18.872966 12.817264 21.349702 0.001062 -0.000027 -0.000037 df Au 18.380055 15.774943 8.803054 0.000370 -0.000183 -0.000177 df S 19.688406 13.647857 4.914321 0.000131 -0.000229 0.000092 df Au 13.385097 25.451194 15.422529 -0.000049 -0.002244 0.000508 df Au 10.412383 17.763609 10.522947 0.003092 0.002324 0.000037 df S 6.945419 15.556121 8.577128 0.000339 0.000300 0.000175 df S 12.273861 29.622959 16.898361 0.000046 -0.000055 -0.000222 df Au 10.146197 11.943909 18.040364 -0.000055 -0.000084 -0.000259 df Au 9.870241 12.281453 7.970682 -0.000302 -0.000275 -0.000313 df Au 16.626021 29.975419 17.695677 -0.000019 0.000559 0.000419 df Au 17.662216 29.823630 8.086892 0.000030 0.000178 0.000143 df Au 28.945232 14.456474 18.555532 0.000221 0.000239 0.000657 df Au 29.242441 14.050790 8.734456 -0.000526 0.000053 0.000822 df Au 20.315528 9.834227 7.094733 -0.000405 0.000042 -0.000094 df S 20.938586 5.681170 8.552388 0.000422 0.000278 -0.000146 df Au 20.602224 5.774088 12.951806 -0.000274 -0.000097 0.000033 df Au 19.964952 9.133859 19.110452 0.000043 -0.000147 -0.000125 df S 20.476426 5.095288 17.318889 0.000213 -0.000014 -0.000006 df Au 26.345545 24.360714 7.536149 -0.000009 -0.000020 0.000034 df S 29.833236 26.477431 9.335998 0.000035 0.000021 0.000138 df Au 29.283086 26.323031 13.728053 0.000065 0.000004 -0.000098 df Au 25.852510 24.483290 19.656792 0.000030 -0.000051 -0.000009 df S 29.468015 26.567189 18.147334 -0.000135 -0.000053 0.000159 df Au 10.584055 22.139427 6.876473 -0.000022 -0.000051 -0.000047 df S 6.612245 23.481251 8.371798 0.000107 -0.000031 0.000172 df Au 6.871622 23.610266 12.784015 0.000061 0.000145 -0.000198 df Au 10.135669 22.651501 19.085288 0.000151 0.000145 -0.000008 df S 6.393225 24.096236 17.148998 -0.000098 -0.000149 -0.000053 df Au 18.862134 18.760075 13.328874 0.002280 0.000739 -0.004541 df C 6.287763 16.812000 5.408952 -0.000002 0.000010 0.000112 df C 13.939935 9.391437 4.226058 -0.000038 0.000004 0.000010 df C 8.257391 16.498837 21.858380 0.000006 0.000003 -0.000009 df C 13.511731 7.432897 20.785697 0.000020 0.000062 0.000025 df C 3.971998 21.776866 18.044444 -0.000070 -0.000066 0.000051 df C 6.387171 26.817197 7.444070 -0.000025 -0.000071 -0.000001 df C 13.837817 17.632786 3.863483 -0.000018 0.000037 -0.000048 df C 15.464053 24.096260 22.308346 0.000032 0.000050 -0.000013 df C 10.751467 29.512970 20.015922 -0.000028 0.000028 -0.000012 df C 21.428412 29.847297 21.733205 -0.000027 0.000003 -0.000006 df C 23.174518 30.357308 5.274839 -0.000059 -0.000043 -0.000099 df C 13.189865 27.988424 4.164016 -0.000010 -0.000087 -0.000036 df C 20.967641 23.694614 4.019482 -0.000209 0.000050 -0.000190 df C 29.378485 29.852540 8.670736 0.000031 0.000051 -0.000071 df C 28.826999 29.918141 18.801789 0.000175 0.000003 -0.000071 df C 23.704421 20.010412 23.543923 0.000118 -0.000292 0.000020 df C 30.733907 19.665246 21.695418 -0.000213 -0.000803 -0.000626 df C 26.697867 9.383931 21.700755 0.000241 0.000641 -0.000283 df C 27.199897 8.869211 5.692895 0.000054 -0.000012 -0.000034 df C 30.317343 19.135779 5.273904 -0.000047 0.000002 -0.000009 df C 22.852928 14.840088 4.152729 -0.000058 0.000023 -0.000013 df C 18.128548 3.933921 7.502352 -0.000164 -0.000031 -0.000045 df C 23.711269 4.092434 18.074242 0.000012 0.000072 0.000020 df C 21.638461 13.591570 23.277014 0.000291 -0.000032 -0.000017 df H 5.265012 15.356278 4.342295 0.000023 -0.000026 -0.000032 df H 8.022195 17.342035 4.414272 -0.000013 -0.000003 -0.000005 df H 5.093888 18.487875 5.659119 -0.000040 -0.000021 0.000014 df H 12.448283 8.791109 2.916367 0.000002 -0.000017 0.000014 df H 15.616640 8.193869 3.989038 0.000011 0.000015 -0.000016 df H 14.456938 11.363031 3.868829 0.000007 -0.000018 0.000011 df H 10.291986 16.540524 22.233026 0.000012 -0.000006 0.000012 df H 7.328076 15.141408 23.121750 0.000032 -0.000004 0.000008 df H 7.461952 18.394285 22.137536 0.000009 0.000010 0.000013 df H 14.992363 5.987718 20.649179 0.000036 -0.000001 0.000009 df H 11.837024 6.641058 21.718491 0.000016 -0.000028 0.000015 df H 14.217137 9.064540 21.843592 0.000002 -0.000013 -0.000013 df H 3.728174 21.888510 20.100881 0.000010 -0.000007 -0.000005 df H 4.517845 19.856624 17.492156 0.000015 -0.000028 0.000002 df H 2.206592 22.320030 17.101608 -0.000005 -0.000014 -0.000025 df H 4.628967 27.570058 8.246794 -0.000003 -0.000021 0.000003 df H 6.298801 26.892491 5.373748 -0.000017 -0.000005 0.000010 df H 8.006829 27.906722 8.136285 0.000003 0.000008 0.000006 df H 13.170574 16.489883 5.459127 -0.000009 -0.000003 0.000007 df H 15.655567 16.891670 3.196300 0.000007 -0.000021 0.000037 df H 12.450503 17.606732 2.322001 0.000016 0.000009 -0.000005 df H 15.882132 25.212749 20.611204 0.000001 0.000009 -0.000007 df H 17.244091 23.430749 23.137801 -0.000024 -0.000001 0.000010 df H 14.423938 25.240914 23.691319 0.000005 -0.000003 0.000011 df H 11.633352 28.110011 21.253422 0.000000 -0.000010 0.000015 df H 8.763017 29.012385 19.708269 -0.000013 -0.000024 -0.000006 df H 10.890355 31.402010 20.861604 0.000030 -0.000014 0.000015 df H 20.564874 31.416611 22.779167 0.000002 0.000020 -0.000016 df H 23.469940 29.791981 22.094412 -0.000016 0.000033 0.000005 df H 20.580798 28.050102 22.310704 0.000012 0.000002 -0.000012 df H 22.584695 32.073693 4.270935 -0.000025 -0.000016 -0.000017 df H 22.423305 28.688034 4.320763 -0.000003 0.000039 0.000038 df H 25.241610 30.251409 5.331869 0.000018 0.000010 -0.000006 df H 11.339385 27.099752 3.869076 0.000017 -0.000052 0.000020 df H 14.676068 26.604308 3.769311 0.000007 0.000026 -0.000011 df H 13.396496 29.635989 2.919929 -0.000058 0.000013 -0.000020 df H 21.718723 24.920624 2.524942 0.000033 0.000017 0.000057 df H 20.097852 24.817913 5.528242 -0.000012 0.000025 0.000033 df H 19.552925 22.406458 3.221391 0.000004 -0.000029 0.000003 df H 29.489486 30.115745 6.617149 -0.000049 -0.000007 0.000026 df H 30.929183 30.882628 9.584130 0.000019 -0.000016 0.000017 df H 27.559039 30.523372 9.397834 -0.000011 0.000004 0.000050 df H 27.043680 30.528325 17.944319 -0.000056 -0.000005 0.000104 df H 30.405526 31.023038 18.034851 -0.000009 -0.000010 0.000000 df H 28.749150 30.153662 20.860797 0.000026 -0.000041 0.000010 df H 22.115820 19.103269 24.515178 0.000053 -0.000005 -0.000022 df H 25.019923 20.788829 24.944238 -0.000045 0.000035 0.000017 df H 24.657689 18.638204 22.322643 0.000039 0.000099 0.000008 df H 31.153223 21.696471 21.654966 -0.000046 0.000191 0.000216 df H 32.273706 18.646501 22.640638 0.000071 0.000070 0.000039 df H 28.955295 19.346976 22.696221 0.000050 0.000209 0.000054 df H 24.817513 8.509782 21.742167 -0.000066 -0.000087 0.000036 df H 26.734874 11.025210 22.956863 0.000080 -0.000036 0.000052 df H 28.131594 8.013437 22.311928 -0.000070 -0.000187 -0.000008 df H 26.157022 7.079532 5.776587 -0.000024 0.000007 -0.000007 df H 29.012638 8.592627 4.724557 0.000008 0.000038 -0.000003 df H 26.065934 10.283832 4.699200 -0.000015 -0.000003 -0.000010 df H 30.662807 21.176097 5.143359 0.000003 0.000011 -0.000021 df H 28.403363 18.714407 4.611055 0.000013 -0.000004 -0.000004 df H 31.713200 18.105863 4.135987 -0.000001 0.000008 -0.000009 df H 24.069353 14.898110 5.830247 0.000004 0.000018 -0.000003 df H 22.639375 16.755289 3.390224 -0.000005 -0.000009 -0.000023 df H 23.669075 13.592859 2.710269 0.000039 -0.000022 0.000024 df H 16.383800 4.815032 8.186068 0.000017 -0.000009 0.000016 df H 18.286683 2.001599 8.236330 -0.000014 0.000011 -0.000017 df H 18.152285 3.894139 5.429625 0.000011 0.000005 -0.000007 df H 25.105101 5.482982 17.431529 -0.000037 -0.000009 0.000067 df H 24.030799 2.275265 17.129533 -0.000026 -0.000040 -0.000012 df H 23.831497 3.839952 20.128835 -0.000007 -0.000015 -0.000005 df H 23.273086 14.065572 22.099893 -0.000032 0.000004 0.000013 df H 22.061085 11.971235 24.497927 -0.000022 0.000040 0.000017 df H 21.106776 15.211895 24.451047 -0.000020 0.000003 -0.000022 df binding energy -20.8195977Ha -566.53032eV -13064.756kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2106614Ha Electrostatic = 5.1484157Ha Exchange-correlation = 7.3372449Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005192Ha ===================== Total DFT-D energy = -18979.0020078Ha Total Energy Binding E Time Iter Ef -18979.002008Ha -20.8195977Ha 58.0m 14 Df binding energy extrapolated to T=0K -20.8195977 Ha -566.53032 eV Evaluating last optimization step: Predicted energy change = -0.324E-04 Ha Actual energy change = -0.452E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.211425 10.382954 9.409578 2 S 7.176809 11.267365 11.412078 3 Au 8.863120 11.030774 4.610405 4 S 7.577749 11.081609 2.533776 5 Au 9.613286 12.808936 6.967188 6 Au 11.667253 14.109405 8.520958 7 Au 7.335458 13.474735 5.364164 8 Au 7.699773 8.220791 6.930549 9 Au 5.551272 9.393279 8.411110 10 Au 8.284299 5.856366 5.426788 11 Au 12.336287 11.841883 7.127817 12 Au 14.170661 10.542622 8.648503 13 Au 11.811091 14.083811 5.676053 14 Au 14.394260 10.464340 5.799866 15 Au 7.173420 11.079301 6.872963 16 S 4.013372 8.219618 9.837337 17 S 16.279646 9.639582 4.547145 18 Au 12.593294 8.729397 7.134115 19 Au 10.935859 10.978422 9.477740 20 S 11.847810 11.973112 11.483133 21 Au 11.619720 10.444072 4.778196 22 S 12.479324 11.514343 2.756795 23 Au 12.608526 6.299330 8.572845 24 S 11.649014 16.192354 4.519483 25 S 11.104856 16.114958 9.705796 26 Au 10.454323 6.842776 6.936186 27 S 14.529392 5.430283 9.747006 28 Au 12.821911 6.250043 5.725842 29 S 14.748196 5.196498 4.743281 30 S 16.192072 9.824121 9.742832 31 Au 8.333951 5.778984 8.256313 32 S 6.662753 4.383556 9.285309 33 S 6.746836 4.732393 3.947043 34 S 7.049655 15.405352 3.942227 35 Au 9.996110 8.274570 9.385926 36 S 9.987143 6.782604 11.297776 37 Au 9.726306 8.347740 4.658375 38 S 10.418656 7.222135 2.600547 39 Au 7.083088 13.468192 8.161251 40 Au 5.509996 9.400097 5.568504 41 S 3.675357 8.231945 4.538821 42 S 6.495048 15.675795 8.942228 43 Au 5.369136 6.320445 9.546550 44 Au 5.223107 6.499065 4.217904 45 Au 8.798111 15.862309 9.364149 46 Au 9.346442 15.781985 4.279399 47 Au 15.317157 7.650037 9.819165 48 Au 15.474433 7.435358 4.622075 49 Au 10.750514 5.204049 3.754371 50 S 11.080222 3.006346 4.525729 51 Au 10.902228 3.055516 6.853801 52 Au 10.564998 4.833430 10.112816 53 S 10.835658 2.696310 9.164761 54 Au 13.941462 12.891135 3.987958 55 S 15.787068 14.011253 4.940397 56 Au 15.495942 13.929548 7.264573 57 Au 13.680559 12.955999 10.401927 58 S 15.593802 14.058751 9.603155 59 Au 5.600841 11.715680 3.638873 60 S 3.499049 12.425743 4.430165 61 Au 3.636306 12.494015 6.765009 62 Au 5.363565 11.986658 10.099500 63 S 3.383149 12.751179 9.074859 64 Au 9.981412 9.927404 7.053336 65 C 3.327341 8.896527 2.862294 66 C 7.376696 4.969734 2.236333 67 C 4.369623 8.730809 11.566957 68 C 7.150100 3.933320 10.999317 69 C 2.101891 11.523821 9.548709 70 C 3.379946 14.191050 3.939232 71 C 7.322657 9.330869 2.044467 72 C 8.183224 12.751192 11.805069 73 C 5.689431 15.617591 10.591970 74 C 11.339428 15.794509 11.500717 75 C 12.263427 16.064395 2.791325 76 C 6.979776 14.810836 2.203502 77 C 11.095598 12.538650 2.127018 78 C 15.546425 15.797284 4.588356 79 C 15.254591 15.831999 9.949478 80 C 12.543839 10.589054 12.458907 81 C 16.263683 10.406400 11.480721 82 C 14.127903 4.965762 11.483545 83 C 14.393566 4.693385 3.012550 84 C 16.043247 10.126218 2.790830 85 C 12.093249 7.853036 2.197529 86 C 9.593214 2.081741 3.970074 87 C 12.547463 2.165623 9.564477 88 C 11.450581 7.192349 12.317665 89 H 2.786125 8.126192 2.297844 90 H 4.245163 9.177010 2.335932 91 H 2.695569 9.783362 2.994677 92 H 6.587348 4.652054 1.543275 93 H 8.263970 4.336009 2.110908 94 H 7.650282 6.013057 2.047296 95 H 5.446285 8.752869 11.765211 96 H 3.877851 8.012488 12.235503 97 H 3.948695 9.733837 11.714680 98 H 7.933617 3.168564 10.927075 99 H 6.263883 3.514296 11.492931 100 H 7.523385 4.796748 11.559131 101 H 1.972864 11.582901 10.636928 102 H 2.390740 10.507673 9.256450 103 H 1.167678 11.811251 9.049781 104 H 2.449544 14.589446 4.364015 105 H 3.333182 14.230893 2.843665 106 H 4.237032 14.767602 4.305537 107 H 6.969568 8.726070 2.888846 108 H 8.284569 8.938687 1.691409 109 H 6.588523 9.317082 1.228750 110 H 8.404462 13.342012 10.906979 111 H 9.125180 12.399018 12.243997 112 H 7.632819 13.356916 12.536906 113 H 6.156105 14.875177 11.246826 114 H 4.637189 15.352693 10.429167 115 H 5.762928 16.617228 11.039486 116 H 10.882463 16.624955 12.054216 117 H 12.419757 15.765238 11.691860 118 H 10.890889 14.843475 11.806316 119 H 11.951306 16.972667 2.260081 120 H 11.865902 15.181054 2.286449 121 H 13.357285 16.008356 2.821504 122 H 6.000544 14.340571 2.047427 123 H 7.766241 14.078393 1.994633 124 H 7.089120 15.682690 1.545160 125 H 11.493053 13.187426 1.336142 126 H 10.635326 13.133074 2.925420 127 H 10.346962 11.856987 1.704687 128 H 15.605164 15.936566 3.501645 129 H 16.367019 16.342383 5.071703 130 H 14.583615 16.152273 4.973120 131 H 14.310899 16.154894 9.495725 132 H 16.089911 16.416685 9.543632 133 H 15.213395 15.956631 11.039058 134 H 11.703188 10.109015 12.972873 135 H 13.239973 11.000975 13.199922 136 H 13.048287 9.862913 11.812634 137 H 16.485576 11.481278 11.459314 138 H 17.078510 9.867304 11.980910 139 H 15.322482 10.237979 12.010323 140 H 13.132862 4.503183 11.505460 141 H 14.147486 5.834290 12.148249 142 H 14.886598 4.240529 11.806964 143 H 13.841700 3.746327 3.056838 144 H 15.352827 4.547022 2.500128 145 H 13.793498 5.441970 2.486710 146 H 16.226059 11.205908 2.721748 147 H 15.030412 9.903238 2.440065 148 H 16.781903 9.581210 2.188670 149 H 12.736953 7.883741 3.085234 150 H 11.980241 8.866517 1.794029 151 H 12.525135 7.193031 1.434213 152 H 8.669934 2.548005 4.331881 153 H 9.676896 1.059201 4.358478 154 H 9.605775 2.060690 2.873234 155 H 13.285047 2.901469 9.224368 156 H 12.716551 1.204019 9.064558 157 H 12.611085 2.032015 10.651721 158 H 12.315587 7.443180 11.694760 159 H 11.674224 6.334905 12.963745 160 H 11.169225 8.049788 12.938937 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.312E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.118617 Norm of Displacement of Cartesian Coordinates: 0.123757 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 129 -18979.0020078 -0.0000452 0.000385 0.028499 Step 129 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.452304E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.384602E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.284988E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601425Ha -20.4190150Ha 1.49E-02 58.1m 1 Ef -18978.594365Ha -20.4119552Ha 1.16E-02 58.1m 2 Ef -18978.602362Ha -20.4199522Ha 2.54E-03 58.1m 3 Ef -18978.601655Ha -20.4192449Ha 1.24E-03 58.2m 4 Ef -18978.601551Ha -20.4191406Ha 8.62E-04 58.2m 5 Ef -18978.601510Ha -20.4190998Ha 5.87E-04 58.2m 6 Ef -18978.601506Ha -20.4190962Ha 8.97E-05 58.2m 7 Ef -18978.601526Ha -20.4191155Ha 3.93E-05 58.2m 8 Ef -18978.601530Ha -20.4191199Ha 1.83E-05 58.3m 9 Ef -18978.601531Ha -20.4191213Ha 1.08E-05 58.3m 10 Ef -18978.601532Ha -20.4191223Ha 6.38E-06 58.3m 11 Ef -18978.601534Ha -20.4191235Ha 2.30E-06 58.3m 12 Ef -18978.601534Ha -20.4191240Ha 9.88E-07 58.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17196Ha -4.679eV Energy of Lowest Unoccupied Molecular Orbital: -0.12042Ha -3.277eV 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 15.521494 19.617981 17.784470 0.000130 0.000140 -0.000177 df S 13.561274 21.285290 21.563805 0.000039 -0.000114 0.000103 df Au 16.752693 20.848232 8.712110 -0.000398 -0.000204 -0.000262 df S 14.322333 20.944350 4.787236 0.000118 0.000011 0.000337 df Au 18.168307 24.210232 13.155148 0.001697 -0.000232 0.000206 df Au 22.048003 26.662457 16.104609 0.003600 0.002106 0.002378 df Au 13.860421 25.466151 10.137175 -0.000473 0.002550 0.000160 df Au 14.551840 15.536591 13.098581 -0.001085 0.001243 0.001047 df Au 10.490802 17.752760 15.894446 -0.003403 -0.002647 0.000194 df Au 15.652298 11.068192 10.255532 -0.003029 -0.002511 -0.000033 df Au 23.311234 22.383894 13.466308 -0.002362 0.000930 0.000041 df Au 26.774580 19.927654 16.341232 -0.000619 0.000289 -0.000504 df Au 22.321857 26.620290 10.724434 0.000680 -0.002691 -0.000329 df Au 27.201685 19.781615 10.963521 0.000477 -0.000455 0.000229 df Au 13.561355 20.939022 12.988613 -0.000598 -0.002085 0.000623 df S 7.578936 15.534184 18.580902 0.000214 0.000035 -0.000104 df S 30.767751 18.215842 8.604270 0.000090 0.000082 -0.000543 df Au 23.801409 16.495449 13.479341 -0.000571 -0.001016 0.002075 df Au 20.669295 20.744001 17.912671 -0.001725 0.001584 -0.000327 df S 22.393756 22.624719 21.702818 0.000510 -0.000618 -0.000117 df Au 21.963901 19.736244 9.027876 0.000048 0.000114 -0.000081 df S 23.587191 21.756873 5.206924 0.000053 -0.000144 0.000172 df Au 23.823016 11.903181 16.199777 0.000865 -0.000595 0.000397 df S 22.015564 30.601639 8.532555 0.000161 -0.000189 0.000295 df S 20.988239 30.451761 18.346815 -0.002078 -0.000190 -0.001606 df Au 19.754121 12.928344 13.107635 0.000632 0.000796 0.000611 df S 27.454515 10.269019 18.419623 0.000319 0.000041 0.000076 df Au 24.230171 11.809455 10.822143 -0.000356 -0.000109 -0.001039 df S 27.868243 9.821364 8.959258 0.000177 -0.000014 -0.000097 df S 30.590439 18.561743 18.407663 -0.000166 -0.000119 -0.000080 df Au 15.746199 10.919048 15.602051 0.002787 0.002175 -0.000497 df S 12.583645 8.283079 17.540677 0.000004 0.000024 0.000319 df S 12.746887 8.941183 7.461283 0.000141 0.000090 0.000190 df S 13.323770 29.114812 7.448306 -0.000423 0.000226 -0.000390 df Au 18.893203 15.634063 17.732501 -0.002458 0.000294 0.000015 df S 18.874820 12.819334 21.350323 0.001191 0.000031 0.000036 df Au 18.380332 15.779422 8.803722 0.000349 -0.000089 -0.000387 df S 19.682950 13.647270 4.918062 0.000043 -0.000144 0.000157 df Au 13.395840 25.449590 15.427547 0.000047 -0.002281 0.000573 df Au 10.414602 17.766051 10.524208 0.003023 0.002266 0.000041 df S 6.946750 15.557069 8.581849 0.000354 0.000280 0.000178 df S 12.278480 29.618505 16.906251 0.000130 -0.000113 -0.000182 df Au 10.140571 11.944964 18.032757 -0.000064 -0.000030 -0.000253 df Au 9.868571 12.280311 7.975907 -0.000347 -0.000245 -0.000300 df Au 16.629661 29.972724 17.701570 -0.000073 0.000537 0.000401 df Au 17.664315 29.827340 8.079365 -0.000002 0.000205 0.000126 df Au 28.931432 14.462457 18.556968 0.000135 0.000433 0.000479 df Au 29.239876 14.052889 8.735544 -0.000563 0.000099 0.000855 df Au 20.313005 9.833967 7.099694 -0.000379 0.000121 -0.000108 df S 20.938870 5.679927 8.557853 0.000405 0.000163 -0.000051 df Au 20.604726 5.772882 12.957175 -0.000152 -0.000119 0.000109 df Au 19.966801 9.133533 19.114549 0.000138 -0.000149 -0.000109 df S 20.477547 5.094181 17.323536 0.000111 -0.000007 -0.000042 df Au 26.348166 24.360605 7.533877 -0.000043 -0.000083 -0.000004 df S 29.833468 26.480914 9.335699 0.000096 0.000041 0.000066 df Au 29.278993 26.331476 13.728432 -0.000010 0.000070 0.000015 df Au 25.855870 24.485191 19.657249 0.000165 -0.000030 -0.000130 df S 29.465867 26.578039 18.147460 -0.000097 -0.000070 0.000214 df Au 10.584805 22.139175 6.876047 -0.000071 -0.000072 0.000009 df S 6.610858 23.478838 8.368366 0.000051 -0.000044 0.000038 df Au 6.872858 23.610103 12.781544 0.000099 0.000143 -0.000158 df Au 10.137421 22.650033 19.083592 0.000132 0.000145 0.000004 df S 6.397961 24.100291 17.147028 -0.000123 -0.000196 0.000042 df Au 18.868617 18.762244 13.330899 0.002461 0.000772 -0.004365 df C 6.289325 16.808623 5.411993 0.000017 -0.000024 0.000135 df C 13.936159 9.390193 4.228126 -0.000045 -0.000002 -0.000005 df C 8.247058 16.496820 21.852006 0.000034 0.000026 0.000052 df C 13.503222 7.432719 20.780595 0.000029 0.000047 0.000080 df C 3.973139 21.786632 18.046235 -0.000010 -0.000060 0.000045 df C 6.385652 26.814530 7.439488 0.000038 -0.000055 0.000017 df C 13.840792 17.635887 3.862718 -0.000020 0.000067 -0.000033 df C 15.464150 24.086646 22.314268 0.000045 0.000061 -0.000038 df C 10.757245 29.505446 20.024072 -0.000014 0.000018 -0.000041 df C 21.430158 29.843073 21.738452 -0.000017 0.000023 -0.000012 df C 23.181529 30.355062 5.268870 0.000061 0.000008 -0.000082 df C 13.189053 27.990630 4.163108 -0.000022 -0.000060 -0.000018 df C 20.971472 23.691457 4.016948 -0.000225 0.000069 -0.000164 df C 29.380673 29.855215 8.664957 0.000049 0.000081 -0.000052 df C 28.815368 29.928217 18.796814 0.000111 0.000012 -0.000153 df C 23.708445 20.010023 23.548219 0.000195 -0.000289 0.000029 df C 30.732713 19.665267 21.690871 -0.000144 -0.000998 -0.000567 df C 26.689023 9.375645 21.695189 0.000193 0.000717 -0.000353 df C 27.193217 8.872823 5.688896 -0.000079 -0.000019 -0.000036 df C 30.338561 19.141624 5.285227 0.000007 0.000013 0.000063 df C 22.846746 14.837795 4.149684 0.000000 0.000021 -0.000024 df C 18.129823 3.930166 7.508640 -0.000208 -0.000099 -0.000107 df C 23.714070 4.092400 18.074448 -0.000001 0.000035 -0.000058 df C 21.636811 13.593912 23.281668 0.000245 0.000006 -0.000023 df H 5.262289 15.353189 4.349023 0.000033 -0.000020 -0.000040 df H 8.023932 17.333009 4.414684 -0.000011 0.000005 -0.000005 df H 5.099286 18.487673 5.659716 -0.000045 -0.000014 0.000012 df H 12.445012 8.788241 2.918675 0.000008 -0.000016 0.000017 df H 15.614150 8.194344 3.991353 0.000017 0.000020 -0.000015 df H 14.451310 11.362222 3.870515 0.000004 -0.000011 0.000009 df H 10.281053 16.537172 22.229920 0.000004 -0.000012 0.000011 df H 7.315008 15.138439 23.112333 0.000036 -0.000004 0.000010 df H 7.451947 18.392350 22.131487 0.000005 0.000015 0.000009 df H 14.984064 5.987741 20.644744 0.000028 0.000009 0.000006 df H 11.828320 6.640950 21.713000 0.000025 -0.000025 0.000008 df H 14.208208 9.064758 21.838133 -0.000000 -0.000010 -0.000017 df H 3.733060 21.898544 20.103121 0.000002 0.000004 -0.000002 df H 4.513182 19.865304 17.492210 0.000000 -0.000013 -0.000009 df H 2.207168 22.334285 17.106993 -0.000004 -0.000006 -0.000011 df H 4.627469 27.567694 8.242061 -0.000012 -0.000017 -0.000005 df H 6.296554 26.888934 5.369132 -0.000041 -0.000010 0.000001 df H 8.005219 27.904441 8.131073 -0.000016 -0.000003 0.000001 df H 13.175454 16.492529 5.458830 -0.000001 -0.000014 0.000014 df H 15.658186 16.895305 3.193962 0.000002 -0.000024 0.000034 df H 12.452262 17.609203 2.322330 0.000019 0.000002 -0.000001 df H 15.886817 25.204686 20.619392 -0.000004 -0.000003 -0.000008 df H 17.241706 23.418265 23.146859 -0.000027 -0.000006 0.000035 df H 14.422106 25.230224 23.696688 0.000005 -0.000012 0.000023 df H 11.641238 28.103301 21.260966 0.000000 -0.000004 0.000016 df H 8.769385 29.002297 19.716680 -0.000010 -0.000033 -0.000004 df H 10.893368 31.394320 20.870622 0.000019 -0.000012 0.000025 df H 20.565988 31.411336 22.785423 -0.000013 0.000005 -0.000016 df H 23.471469 29.786922 22.100818 -0.000012 0.000021 0.000008 df H 20.581815 28.045518 22.313891 -0.000002 -0.000000 -0.000006 df H 22.594264 32.070477 4.261898 -0.000032 -0.000027 -0.000017 df H 22.430469 28.685102 4.315572 -0.000023 0.000019 0.000019 df H 25.248305 30.247656 5.329492 -0.000009 0.000006 0.000004 df H 11.335517 27.108451 3.867521 0.000015 -0.000062 0.000024 df H 14.670313 26.600896 3.769711 0.000012 0.000028 -0.000017 df H 13.402930 29.636711 2.918430 -0.000046 0.000012 -0.000015 df H 21.720086 24.912357 2.516898 0.000034 0.000010 0.000043 df H 20.105607 24.819499 5.524385 -0.000005 0.000013 0.000021 df H 19.554107 22.402123 3.225555 0.000013 -0.000024 0.000009 df H 29.494298 30.115056 6.611070 -0.000053 -0.000015 0.000024 df H 30.930617 30.886118 9.578617 0.000015 -0.000017 0.000009 df H 27.560487 30.527878 9.388542 -0.000020 0.000001 0.000037 df H 27.027130 30.531041 17.944548 -0.000060 -0.000012 0.000125 df H 30.387401 31.035938 18.020674 -0.000012 -0.000023 0.000005 df H 28.745469 30.169359 20.855553 0.000058 -0.000021 0.000028 df H 22.119965 19.107713 24.524224 0.000041 0.000015 -0.000012 df H 25.027520 20.788238 24.945147 -0.000090 0.000034 0.000030 df H 24.656035 18.633708 22.327161 -0.000008 0.000077 -0.000003 df H 31.158480 21.695360 21.648657 -0.000077 0.000269 0.000264 df H 32.269816 18.642362 22.635689 0.000077 0.000095 0.000012 df H 28.953158 19.355056 22.692449 0.000016 0.000323 0.000013 df H 24.809256 8.499912 21.729873 -0.000020 -0.000216 0.000080 df H 26.722492 11.011137 22.958597 0.000027 -0.000041 -0.000002 df H 28.120620 8.001041 22.302636 -0.000123 -0.000303 -0.000030 df H 26.149553 7.083667 5.772916 0.000013 -0.000015 -0.000002 df H 29.004824 8.595178 4.718550 0.000019 0.000030 -0.000017 df H 26.060141 10.289264 4.696957 0.000029 0.000011 -0.000013 df H 30.691306 21.180933 5.158926 0.000008 -0.000005 -0.000028 df H 28.426122 18.727537 4.613004 0.000000 -0.000012 -0.000015 df H 31.735773 18.108785 4.151542 -0.000004 0.000003 -0.000016 df H 24.067092 14.894120 5.824403 -0.000001 0.000014 -0.000003 df H 22.632850 16.753588 3.388765 -0.000008 -0.000000 -0.000019 df H 23.658063 13.590596 2.704522 0.000026 -0.000016 0.000022 df H 16.384961 4.809096 8.194834 0.000028 -0.000009 0.000040 df H 18.291161 1.997565 8.241051 0.000007 0.000015 -0.000016 df H 18.152076 3.892455 5.435947 0.000024 0.000014 0.000012 df H 25.106298 5.483133 17.428422 -0.000025 0.000011 0.000061 df H 24.032954 2.274645 17.130789 -0.000008 -0.000030 0.000016 df H 23.838226 3.841511 20.129026 0.000016 -0.000012 -0.000002 df H 23.274711 14.063038 22.107188 -0.000037 -0.000001 0.000000 df H 22.053650 11.975240 24.506820 -0.000055 0.000034 0.000039 df H 21.105090 15.216919 24.451923 -0.000014 -0.000010 0.000003 df binding energy -20.8196403Ha -566.53148eV -13064.782kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2003827Ha Electrostatic = 5.1378198Ha Exchange-correlation = 7.3375165Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005163Ha ===================== Total DFT-D energy = -18979.0020503Ha Total Energy Binding E Time Iter Ef -18979.002050Ha -20.8196403Ha 58.5m 14 Df binding energy extrapolated to T=0K -20.8196403 Ha -566.53148 eV Evaluating last optimization step: Predicted energy change = -0.312E-04 Ha Actual energy change = -0.426E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.213621 10.381388 9.411136 2 S 7.176317 11.263690 11.411074 3 Au 8.865143 11.032409 4.610250 4 S 7.579052 11.083273 2.533296 5 Au 9.614254 12.811503 6.961405 6 Au 11.667301 14.109165 8.522192 7 Au 7.334619 13.476107 5.364362 8 Au 7.700502 8.221610 6.931470 9 Au 5.551493 9.394356 8.410979 10 Au 8.282839 5.857035 5.426994 11 Au 12.335774 11.845046 7.126063 12 Au 14.168498 10.545260 8.647408 13 Au 11.812218 14.086851 5.675126 14 Au 14.394512 10.467980 5.801646 15 Au 7.176360 11.080453 6.873278 16 S 4.010600 8.220336 9.832590 17 S 16.281593 9.639409 4.553184 18 Au 12.595163 8.729016 7.132960 19 Au 10.937720 10.977252 9.478977 20 S 11.850266 11.972486 11.484637 21 Au 11.622796 10.443970 4.777346 22 S 12.481804 11.513241 2.755386 23 Au 12.606597 6.298892 8.572553 24 S 11.650135 16.193690 4.515234 25 S 11.106498 16.114378 9.708716 26 Au 10.453430 6.841385 6.936262 27 S 14.528304 5.434131 9.747245 28 Au 12.822054 6.249295 5.726832 29 S 14.747239 5.197242 4.741035 30 S 16.187763 9.822451 9.740916 31 Au 8.332530 5.778112 8.256250 32 S 6.658978 4.383217 9.282126 33 S 6.745362 4.731470 3.948341 34 S 7.050635 15.406895 3.941474 35 Au 9.997853 8.273190 9.383636 36 S 9.988125 6.783700 11.298104 37 Au 9.726453 8.350111 4.658729 38 S 10.415769 7.221824 2.602526 39 Au 7.088773 13.467343 8.163906 40 Au 5.511170 9.401389 5.569171 41 S 3.676062 8.232447 4.541319 42 S 6.497492 15.673438 8.946403 43 Au 5.366159 6.321003 9.542524 44 Au 5.222223 6.498461 4.220668 45 Au 8.800038 15.860883 9.367268 46 Au 9.347553 15.783949 4.275416 47 Au 15.309854 7.653203 9.819925 48 Au 15.473076 7.436468 4.622651 49 Au 10.749179 5.203911 3.756996 50 S 11.080373 3.005688 4.528621 51 Au 10.903552 3.054878 6.856642 52 Au 10.565976 4.833258 10.114984 53 S 10.836251 2.695724 9.167220 54 Au 13.942849 12.891077 3.986756 55 S 15.787191 14.013096 4.940239 56 Au 15.493776 13.934017 7.264773 57 Au 13.682337 12.957005 10.402168 58 S 15.592666 14.064493 9.603222 59 Au 5.601238 11.715547 3.638647 60 S 3.498316 12.424466 4.428349 61 Au 3.636960 12.493928 6.763702 62 Au 5.364492 11.985882 10.098602 63 S 3.385655 12.753325 9.073816 64 Au 9.984842 9.928552 7.054408 65 C 3.328168 8.894740 2.863903 66 C 7.374698 4.969076 2.237428 67 C 4.364155 8.729741 11.563583 68 C 7.145597 3.933226 10.996617 69 C 2.102495 11.528989 9.549656 70 C 3.379141 14.189638 3.936808 71 C 7.324232 9.332510 2.044062 72 C 8.183276 12.746104 11.808202 73 C 5.692489 15.613610 10.596283 74 C 11.340351 15.792274 11.503494 75 C 12.267137 16.063207 2.788166 76 C 6.979346 14.812004 2.203022 77 C 11.097625 12.536979 2.125677 78 C 15.547583 15.798699 4.585298 79 C 15.248436 15.837331 9.946846 80 C 12.545969 10.588848 12.461181 81 C 16.263051 10.406411 11.478315 82 C 14.123223 4.961378 11.480599 83 C 14.390031 4.695296 3.010434 84 C 16.054475 10.129311 2.796822 85 C 12.089977 7.851823 2.195918 86 C 9.593889 2.079754 3.973401 87 C 12.548946 2.165605 9.564586 88 C 11.449707 7.193588 12.320128 89 H 2.784683 8.124558 2.301404 90 H 4.246082 9.172233 2.336150 91 H 2.698426 9.783255 2.994993 92 H 6.585617 4.650537 1.544496 93 H 8.262652 4.336260 2.112133 94 H 7.647304 6.012629 2.048189 95 H 5.440499 8.751095 11.763567 96 H 3.870935 8.010917 12.230520 97 H 3.943400 9.732813 11.711479 98 H 7.929225 3.168576 10.924728 99 H 6.259278 3.514239 11.490025 100 H 7.518660 4.796863 11.556242 101 H 1.975450 11.588210 10.638114 102 H 2.388273 10.512266 9.256479 103 H 1.167983 11.818795 9.052631 104 H 2.448751 14.588195 4.361511 105 H 3.331993 14.229011 2.841222 106 H 4.236179 14.766394 4.302779 107 H 6.972150 8.727470 2.888689 108 H 8.285955 8.940610 1.690172 109 H 6.589454 9.318389 1.228924 110 H 8.406941 13.337746 10.911312 111 H 9.123918 12.392412 12.248790 112 H 7.631850 13.351259 12.539747 113 H 6.160278 14.871627 11.250819 114 H 4.640559 15.347355 10.433617 115 H 5.764522 16.613158 11.044258 116 H 10.883052 16.622163 12.057527 117 H 12.420566 15.762560 11.695249 118 H 10.891428 14.841049 11.808002 119 H 11.956370 16.970966 2.255299 120 H 11.869693 15.179502 2.283703 121 H 13.360828 16.006370 2.820246 122 H 5.998497 14.345175 2.046604 123 H 7.763195 14.076588 1.994845 124 H 7.092525 15.683072 1.544367 125 H 11.493774 13.183052 1.331885 126 H 10.639429 13.133913 2.923379 127 H 10.347588 11.854693 1.706890 128 H 15.607710 15.936201 3.498428 129 H 16.367777 16.344230 5.068786 130 H 14.584382 16.154657 4.968202 131 H 14.302141 16.156331 9.495846 132 H 16.080320 16.423511 9.536130 133 H 15.211447 15.964937 11.036283 134 H 11.705382 10.111366 12.977660 135 H 13.243993 11.000662 13.200403 136 H 13.047412 9.860534 11.815025 137 H 16.488357 11.480690 11.455976 138 H 17.076451 9.865113 11.978291 139 H 15.321351 10.242254 12.008327 140 H 13.128493 4.497960 11.498954 141 H 14.140934 5.826843 12.149166 142 H 14.880791 4.233969 11.802047 143 H 13.837748 3.748515 3.054896 144 H 15.348692 4.548372 2.496949 145 H 13.790433 5.444844 2.485523 146 H 16.241140 11.208467 2.729986 147 H 15.042456 9.910186 2.441097 148 H 16.793848 9.582756 2.196902 149 H 12.735757 7.881629 3.082141 150 H 11.976788 8.865617 1.793257 151 H 12.519308 7.191834 1.431171 152 H 8.670548 2.544864 4.336519 153 H 9.679265 1.057066 4.360976 154 H 9.605665 2.059798 2.876579 155 H 13.285681 2.901549 9.222724 156 H 12.717691 1.203690 9.065223 157 H 12.614646 2.032840 10.651822 158 H 12.316447 7.441839 11.698620 159 H 11.670289 6.337024 12.968451 160 H 11.168333 8.052447 12.939400 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.275E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.110660 Norm of Displacement of Cartesian Coordinates: 0.120865 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 130 -18979.0020503 -0.0000426 0.000361 0.028447 Step 130 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.425632E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.361398E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.284473E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601492Ha -20.4190818Ha 1.49E-02 58.5m 1 Ef -18978.594405Ha -20.4119952Ha 1.16E-02 58.5m 2 Ef -18978.602401Ha -20.4199907Ha 2.54E-03 58.6m 3 Ef -18978.601694Ha -20.4192840Ha 1.24E-03 58.6m 4 Ef -18978.601590Ha -20.4191796Ha 8.62E-04 58.6m 5 Ef -18978.601549Ha -20.4191387Ha 5.88E-04 58.6m 6 Ef -18978.601545Ha -20.4191350Ha 8.97E-05 58.6m 7 Ef -18978.601564Ha -20.4191544Ha 3.92E-05 58.7m 8 Ef -18978.601569Ha -20.4191587Ha 1.81E-05 58.7m 9 Ef -18978.601570Ha -20.4191600Ha 1.08E-05 58.7m 10 Ef -18978.601571Ha -20.4191612Ha 6.09E-06 58.7m 11 Ef -18978.601572Ha -20.4191624Ha 2.24E-06 58.7m 12 Ef -18978.601573Ha -20.4191629Ha 9.69E-07 58.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17193Ha -4.678eV Energy of Lowest Unoccupied Molecular Orbital: -0.12043Ha -3.277eV 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 15.525048 19.614195 17.787305 0.000068 0.000161 0.000019 df S 13.559229 21.276983 21.561949 0.000063 -0.000133 -0.000066 df Au 16.757048 20.851186 8.711879 -0.000345 -0.000246 -0.000222 df S 14.325121 20.947706 4.785560 0.000158 0.000037 0.000161 df Au 18.169210 24.214047 13.145897 0.001498 -0.000188 0.000068 df Au 22.047248 26.661247 16.107675 0.003649 0.002043 0.002473 df Au 13.858498 25.467743 10.138578 -0.000415 0.002536 0.000228 df Au 14.553490 15.537222 13.099849 -0.001158 0.001138 0.001053 df Au 10.492448 17.755028 15.894043 -0.003424 -0.002673 0.000222 df Au 15.649113 11.069081 10.254947 -0.003025 -0.002509 -0.000045 df Au 23.310391 22.388521 13.463638 -0.002316 0.001016 -0.000001 df Au 26.770967 19.931165 16.340338 -0.000524 0.000240 -0.000559 df Au 22.323501 26.625207 10.723672 0.000650 -0.002760 -0.000267 df Au 27.203391 19.786546 10.966353 0.000410 -0.000389 0.000383 df Au 13.566750 20.941184 12.989736 -0.000545 -0.001759 0.000654 df S 7.574542 15.536544 18.573236 0.000226 0.000037 -0.000144 df S 30.773836 18.213159 8.616982 0.000123 -0.000017 -0.000629 df Au 23.804418 16.493994 13.477062 -0.000493 -0.000971 0.002108 df Au 20.673677 20.741127 17.915338 -0.001825 0.001537 -0.000359 df S 22.400297 22.623343 21.705539 0.000558 -0.000708 0.000055 df Au 21.969445 19.735201 9.026076 0.000102 0.000121 -0.000167 df S 23.590494 21.755015 5.203625 -0.000010 -0.000131 0.000139 df Au 23.817485 11.901841 16.198986 0.000877 -0.000652 0.000323 df S 22.017168 30.604389 8.526401 0.000039 -0.000186 0.000213 df S 20.989596 30.449852 18.353237 -0.002103 -0.000122 -0.001610 df Au 19.751716 12.924840 13.107204 0.000672 0.000697 0.000806 df S 27.449363 10.274318 18.420169 0.000478 0.000686 0.000153 df Au 24.229265 11.807449 10.824429 -0.000418 -0.000094 -0.000896 df S 27.866012 9.821510 8.956035 0.000196 -0.000012 -0.000131 df S 30.583652 18.558282 18.405368 -0.000466 -0.000634 -0.000069 df Au 15.743584 10.917393 15.602086 0.002786 0.002180 -0.000494 df S 12.577205 8.282728 17.535701 -0.000027 -0.000030 0.000279 df S 12.744226 8.940077 7.461515 0.000114 0.000083 0.000170 df S 13.326664 29.117627 7.450903 -0.000269 0.000223 -0.000386 df Au 18.896042 15.630753 17.728752 -0.002527 0.000266 -0.000118 df S 18.875821 12.819903 21.350611 0.001369 0.000020 0.000064 df Au 18.380677 15.783005 8.804747 0.000332 -0.000017 -0.000529 df S 19.679710 13.646950 4.921790 -0.000010 -0.000017 0.000193 df Au 13.405319 25.446970 15.431867 0.000166 -0.002382 0.000514 df Au 10.417419 17.768487 10.524793 0.002974 0.002227 0.000043 df S 6.948160 15.558668 8.584678 0.000338 0.000240 0.000192 df S 12.281356 29.612928 16.912799 0.000195 -0.000200 -0.000155 df Au 10.135369 11.946380 18.026502 -0.000082 0.000008 -0.000263 df Au 9.867307 12.280115 7.978553 -0.000387 -0.000217 -0.000291 df Au 16.631494 29.968714 17.707676 -0.000145 0.000508 0.000380 df Au 17.666610 29.830809 8.075454 -0.000033 0.000216 0.000103 df Au 28.917782 14.466275 18.554995 0.000042 0.000466 0.000073 df Au 29.240287 14.052708 8.738823 -0.000547 0.000170 0.000891 df Au 20.311810 9.833321 7.104597 -0.000325 0.000148 -0.000091 df S 20.939158 5.678526 8.563924 0.000335 0.000015 0.000049 df Au 20.606226 5.773133 12.962726 -0.000049 -0.000102 0.000148 df Au 19.966955 9.132130 19.118954 0.000187 -0.000117 -0.000077 df S 20.477756 5.092632 17.328123 0.000010 0.000019 -0.000070 df Au 26.350270 24.360380 7.529776 -0.000062 -0.000097 -0.000048 df S 29.833504 26.484017 9.331924 0.000139 0.000038 -0.000013 df Au 29.275508 26.338107 13.725082 -0.000084 0.000139 0.000094 df Au 25.860671 24.486339 19.656731 0.000268 -0.000005 -0.000214 df S 29.465345 26.586511 18.143730 -0.000027 -0.000078 0.000205 df Au 10.585999 22.139195 6.875247 -0.000109 -0.000095 0.000060 df S 6.609790 23.476603 8.365189 -0.000013 -0.000052 -0.000085 df Au 6.873851 23.610897 12.779395 0.000112 0.000134 -0.000085 df Au 10.138149 22.648650 19.082426 0.000089 0.000146 0.000021 df S 6.402529 24.105799 17.145093 -0.000126 -0.000228 0.000113 df Au 18.874952 18.763433 13.332856 0.002635 0.000770 -0.004241 df C 6.290945 16.806190 5.413038 0.000022 -0.000054 0.000104 df C 13.934559 9.389047 4.228683 -0.000031 -0.000010 -0.000016 df C 8.236254 16.495825 21.846914 0.000049 0.000041 0.000102 df C 13.494507 7.431331 20.776186 0.000036 0.000009 0.000105 df C 3.974192 21.797454 18.047218 0.000055 -0.000030 0.000018 df C 6.383493 26.811872 7.434555 0.000071 -0.000030 0.000025 df C 13.844399 17.639020 3.861224 -0.000012 0.000066 -0.000008 df C 15.463215 24.075583 22.319878 0.000029 0.000046 -0.000052 df C 10.760816 29.498873 20.030773 0.000007 -0.000002 -0.000051 df C 21.431893 29.836776 21.744164 -0.000012 0.000029 -0.000010 df C 23.185225 30.354683 5.263839 0.000134 0.000059 -0.000037 df C 13.188589 27.995909 4.165248 -0.000029 -0.000022 0.000014 df C 20.974080 23.689578 4.016483 -0.000154 0.000058 -0.000072 df C 29.380304 29.857530 8.658020 0.000037 0.000071 -0.000006 df C 28.807380 29.936063 18.789165 0.000016 0.000001 -0.000152 df C 23.712035 20.008948 23.552396 0.000191 -0.000166 0.000019 df C 30.736213 19.672420 21.685863 0.000011 -0.000713 -0.000272 df C 26.678684 9.368161 21.691551 0.000046 0.000434 -0.000300 df C 27.187331 8.876049 5.685592 -0.000162 -0.000021 -0.000029 df C 30.360572 19.144631 5.297813 0.000058 0.000008 0.000103 df C 22.842882 14.835710 4.147569 0.000054 0.000011 -0.000037 df C 18.131211 3.926468 7.516609 -0.000170 -0.000124 -0.000118 df C 23.716283 4.092418 18.074073 -0.000021 -0.000020 -0.000099 df C 21.634199 13.594807 23.285741 0.000118 0.000028 -0.000027 df H 5.259144 15.351134 4.354200 0.000040 -0.000015 -0.000033 df H 8.025826 17.324585 4.413154 -0.000008 0.000021 0.000006 df H 5.105195 18.488666 5.658405 -0.000045 -0.000014 0.000007 df H 12.444345 8.786201 2.918587 0.000009 -0.000010 0.000014 df H 15.613225 8.193807 3.993471 0.000017 0.000017 -0.000004 df H 14.449035 11.361237 3.870855 -0.000004 -0.000001 0.000003 df H 10.269474 16.534842 22.229000 -0.000004 -0.000013 0.000002 df H 7.300654 15.136676 23.103787 0.000028 -0.000004 0.000010 df H 7.441435 18.391485 22.126227 0.000000 0.000014 0.000002 df H 14.974926 5.985955 20.640796 0.000017 0.000022 0.000002 df H 11.818763 6.640081 21.707443 0.000028 -0.000016 -0.000002 df H 14.199460 9.063036 21.834339 0.000000 -0.000001 -0.000011 df H 3.737323 21.909088 20.104529 -0.000005 0.000002 0.000004 df H 4.509047 19.875215 17.491484 -0.000011 0.000001 -0.000014 df H 2.207720 22.349124 17.111254 -0.000001 -0.000006 0.000008 df H 4.625142 27.565035 8.236849 -0.000023 -0.000010 -0.000007 df H 6.293970 26.884969 5.364150 -0.000052 -0.000017 -0.000006 df H 8.002740 27.902606 8.125415 -0.000029 -0.000017 -0.000009 df H 13.181268 16.495138 5.457847 0.000001 -0.000019 0.000013 df H 15.661467 16.899455 3.190446 -0.000005 -0.000021 0.000022 df H 12.454357 17.611537 2.322168 0.000015 -0.000008 0.000002 df H 15.890004 25.195230 20.627196 -0.000004 -0.000015 -0.000003 df H 17.238740 23.404603 23.154870 -0.000017 -0.000006 0.000046 df H 14.419557 25.218244 23.701838 0.000000 -0.000014 0.000023 df H 11.646535 28.098173 21.268017 0.000002 0.000005 0.000010 df H 8.773453 28.993575 19.723747 -0.000003 -0.000025 0.000001 df H 10.894384 31.388221 20.876689 -0.000003 -0.000005 0.000021 df H 20.567519 31.403380 22.793406 -0.000025 -0.000012 -0.000011 df H 23.473259 29.780014 22.106279 -0.000000 0.000011 0.000006 df H 20.583595 28.038448 22.317306 -0.000007 -0.000002 -0.000001 df H 22.599926 32.069927 4.255455 -0.000034 -0.000025 -0.000012 df H 22.433676 28.684647 4.310702 -0.000033 -0.000011 -0.000011 df H 25.251754 30.245725 5.326113 -0.000037 0.000002 0.000008 df H 11.331551 27.121482 3.868258 0.000010 -0.000062 0.000022 df H 14.664256 26.600312 3.771737 0.000020 0.000028 -0.000021 df H 13.410226 29.641581 2.921580 -0.000039 0.000008 -0.000007 df H 21.719014 24.906183 2.510992 0.000014 0.000007 0.000014 df H 20.113074 24.821645 5.523627 -0.000003 -0.000008 0.000001 df H 19.553084 22.400185 3.231726 0.000016 -0.000007 0.000005 df H 29.496036 30.115708 6.603996 -0.000046 -0.000012 0.000015 df H 30.928940 30.889857 9.572196 0.000004 -0.000010 -0.000002 df H 27.559205 30.530429 9.378999 -0.000018 -0.000001 0.000021 df H 27.015385 30.532842 17.940734 -0.000033 -0.000018 0.000111 df H 30.374022 31.045728 18.004820 -0.000008 -0.000029 -0.000005 df H 28.744406 30.182435 20.847548 0.000093 0.000006 0.000039 df H 22.122742 19.112795 24.533006 0.000002 0.000017 -0.000006 df H 25.035978 20.785259 24.945737 -0.000094 0.000017 0.000032 df H 24.652812 18.627269 22.331929 -0.000044 0.000023 -0.000014 df H 31.170039 21.700250 21.633690 -0.000061 0.000212 0.000167 df H 32.270798 18.645995 22.630595 0.000041 0.000079 -0.000023 df H 28.956430 19.370849 22.689777 -0.000030 0.000284 -0.000039 df H 24.799165 8.492335 21.720357 0.000038 -0.000193 0.000083 df H 26.709121 10.999946 22.959675 -0.000001 -0.000035 -0.000050 df H 28.110216 7.992572 22.296522 -0.000124 -0.000278 -0.000041 df H 26.141844 7.088008 5.769321 0.000044 -0.000026 0.000002 df H 28.997944 8.596457 4.713890 0.000018 0.000011 -0.000023 df H 26.055891 10.294812 4.695222 0.000053 0.000022 -0.000012 df H 30.719753 21.183073 5.175880 0.000008 -0.000014 -0.000026 df H 28.449517 18.737313 4.617173 -0.000016 -0.000008 -0.000022 df H 31.759022 18.109346 4.167855 -0.000010 0.000001 -0.000018 df H 24.066832 14.889866 5.819714 -0.000009 0.000014 -0.000000 df H 22.628898 16.752270 3.388637 -0.000011 0.000006 -0.000014 df H 23.649339 13.588858 2.699451 0.000003 -0.000005 0.000017 df H 16.386109 4.803852 8.204240 0.000028 -0.000006 0.000051 df H 18.295214 1.993987 8.248730 0.000030 0.000012 -0.000011 df H 18.151793 3.889235 5.443934 0.000023 0.000023 0.000025 df H 25.106681 5.483576 17.424577 0.000008 0.000028 0.000027 df H 24.034769 2.274516 17.130749 0.000019 -0.000001 0.000031 df H 23.844531 3.842697 20.128546 0.000030 -0.000008 0.000001 df H 23.275195 14.059745 22.113820 -0.000016 -0.000010 -0.000013 df H 22.046519 11.977506 24.514302 -0.000061 0.000018 0.000043 df H 21.102634 15.220227 24.452702 0.000003 -0.000009 0.000023 df binding energy -20.8196777Ha -566.53250eV -13064.806kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1883152Ha Electrostatic = 5.1254881Ha Exchange-correlation = 7.3377419Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005147Ha ===================== Total DFT-D energy = -18979.0020877Ha Total Energy Binding E Time Iter Ef -18979.002088Ha -20.8196777Ha 58.9m 14 Df binding energy extrapolated to T=0K -20.8196777 Ha -566.53250 eV Evaluating last optimization step: Predicted energy change = -0.275E-04 Ha Actual energy change = -0.374E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.215502 10.379385 9.412636 2 S 7.175235 11.259295 11.410092 3 Au 8.867448 11.033972 4.610128 4 S 7.580528 11.085049 2.532409 5 Au 9.614732 12.813522 6.956509 6 Au 11.666901 14.108524 8.523815 7 Au 7.333601 13.476949 5.365104 8 Au 7.701375 8.221944 6.932142 9 Au 5.552365 9.395556 8.410766 10 Au 8.281154 5.857506 5.426684 11 Au 12.335328 11.847495 7.124651 12 Au 14.166585 10.547119 8.646934 13 Au 11.813088 14.089453 5.674723 14 Au 14.395414 10.470589 5.803144 15 Au 7.179215 11.081597 6.873872 16 S 4.008275 8.221585 9.828533 17 S 16.284813 9.637988 4.559911 18 Au 12.596755 8.728246 7.131754 19 Au 10.940039 10.975732 9.480389 20 S 11.853726 11.971757 11.486076 21 Au 11.625730 10.443419 4.776394 22 S 12.483552 11.512258 2.753640 23 Au 12.603670 6.298183 8.572134 24 S 11.650983 16.195145 4.511977 25 S 11.107216 16.113368 9.712115 26 Au 10.452158 6.839531 6.936034 27 S 14.525577 5.436935 9.747533 28 Au 12.821575 6.248233 5.728041 29 S 14.746058 5.197319 4.739330 30 S 16.184172 9.820620 9.739701 31 Au 8.331146 5.777236 8.256269 32 S 6.655570 4.383031 9.279493 33 S 6.743954 4.730885 3.948464 34 S 7.052167 15.408385 3.942848 35 Au 9.999355 8.271438 9.381652 36 S 9.988654 6.784001 11.298257 37 Au 9.726636 8.352007 4.659272 38 S 10.414054 7.221655 2.604499 39 Au 7.093790 13.465957 8.166192 40 Au 5.512661 9.402678 5.569480 41 S 3.676808 8.233293 4.542816 42 S 6.499014 15.670487 8.949868 43 Au 5.363406 6.321752 9.539214 44 Au 5.221554 6.498357 4.222068 45 Au 8.801007 15.858761 9.370499 46 Au 9.348767 15.785784 4.273346 47 Au 15.302631 7.655223 9.818881 48 Au 15.473294 7.436373 4.624386 49 Au 10.748547 5.203569 3.759591 50 S 11.080525 3.004947 4.531833 51 Au 10.904345 3.055010 6.859579 52 Au 10.566057 4.832515 10.117315 53 S 10.836362 2.694905 9.169648 54 Au 13.943962 12.890958 3.984586 55 S 15.787210 14.014738 4.938242 56 Au 15.491932 13.937526 7.263000 57 Au 13.684878 12.957613 10.401894 58 S 15.592389 14.068976 9.601248 59 Au 5.601869 11.715557 3.638224 60 S 3.497750 12.423283 4.426668 61 Au 3.637485 12.494349 6.762565 62 Au 5.364877 11.985150 10.097985 63 S 3.388072 12.756239 9.072792 64 Au 9.988194 9.929181 7.055443 65 C 3.329025 8.893453 2.864457 66 C 7.373851 4.968469 2.237723 67 C 4.358438 8.729215 11.560889 68 C 7.140985 3.932491 10.994284 69 C 2.103052 11.534716 9.550177 70 C 3.377999 14.188231 3.934197 71 C 7.326140 9.334167 2.043271 72 C 8.182781 12.740250 11.811171 73 C 5.694379 15.610131 10.599828 74 C 11.341269 15.788942 11.506516 75 C 12.269093 16.063007 2.785503 76 C 6.979101 14.814797 2.204154 77 C 11.099005 12.535985 2.125431 78 C 15.547387 15.799925 4.581627 79 C 15.244209 15.841483 9.942798 80 C 12.547869 10.588279 12.463391 81 C 16.264904 10.410196 11.475664 82 C 14.117752 4.957417 11.478674 83 C 14.386916 4.697003 3.008686 84 C 16.066123 10.130903 2.803482 85 C 12.087933 7.850720 2.194799 86 C 9.594624 2.077797 3.977618 87 C 12.550116 2.165614 9.564387 88 C 11.448325 7.194062 12.322284 89 H 2.783019 8.123470 2.304144 90 H 4.247084 9.167776 2.335341 91 H 2.701553 9.783780 2.994299 92 H 6.585264 4.649458 1.544450 93 H 8.262163 4.335976 2.113254 94 H 7.646100 6.012108 2.048368 95 H 5.434371 8.749861 11.763080 96 H 3.863340 8.009984 12.225998 97 H 3.937838 9.732355 11.708695 98 H 7.924390 3.167631 10.922639 99 H 6.254220 3.513780 11.487084 100 H 7.514031 4.795952 11.554235 101 H 1.977706 11.593790 10.638858 102 H 2.386085 10.517511 9.256095 103 H 1.168275 11.826647 9.054886 104 H 2.447520 14.586788 4.358753 105 H 3.330626 14.226913 2.838586 106 H 4.234868 14.765423 4.299785 107 H 6.975227 8.728851 2.888168 108 H 8.287691 8.942807 1.688311 109 H 6.590562 9.319624 1.228838 110 H 8.408628 13.332742 10.915442 111 H 9.122348 12.385183 12.253030 112 H 7.630501 13.344920 12.542473 113 H 6.163081 14.868913 11.254550 114 H 4.642711 15.342739 10.437357 115 H 5.765060 16.609931 11.047468 116 H 10.883862 16.617953 12.061751 117 H 12.421514 15.758905 11.698139 118 H 10.892369 14.837308 11.809810 119 H 11.959366 16.970674 2.251890 120 H 11.871390 15.179262 2.281125 121 H 13.362653 16.005348 2.818458 122 H 5.996398 14.352070 2.046994 123 H 7.759990 14.076279 1.995917 124 H 7.096386 15.685649 1.546034 125 H 11.493207 13.179784 1.328760 126 H 10.643381 13.135049 2.922978 127 H 10.347047 11.853668 1.710156 128 H 15.608630 15.936546 3.494684 129 H 16.366890 16.346208 5.065388 130 H 14.583703 16.156007 4.963153 131 H 14.295926 16.157284 9.493828 132 H 16.073240 16.428692 9.527741 133 H 15.210885 15.971857 11.032047 134 H 11.706851 10.114056 12.982308 135 H 13.248469 10.999085 13.200716 136 H 13.045706 9.857126 11.817548 137 H 16.494474 11.483278 11.448056 138 H 17.076971 9.867035 11.975595 139 H 15.323083 10.250612 12.006913 140 H 13.123153 4.493950 11.493918 141 H 14.133858 5.820921 12.149737 142 H 14.875286 4.229487 11.798811 143 H 13.833668 3.750812 3.052993 144 H 15.345051 4.549049 2.494483 145 H 13.788184 5.447780 2.484605 146 H 16.256193 11.209600 2.738958 147 H 15.054836 9.915359 2.443303 148 H 16.806151 9.583053 2.205534 149 H 12.735619 7.879378 3.079660 150 H 11.974697 8.864920 1.793189 151 H 12.514691 7.190914 1.428488 152 H 8.671155 2.542089 4.341497 153 H 9.681410 1.055173 4.365040 154 H 9.605515 2.058095 2.880806 155 H 13.285883 2.901784 9.220689 156 H 12.718652 1.203622 9.065202 157 H 12.617982 2.033468 10.651568 158 H 12.316703 7.440097 11.702129 159 H 11.666516 6.338223 12.972410 160 H 11.167033 8.054197 12.939813 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.244E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.100144 Norm of Displacement of Cartesian Coordinates: 0.111221 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 131 -18979.0020877 -0.0000374 0.000561 0.024627 Step 131 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.373633E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.561383E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.246266E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601565Ha -20.4191550Ha 1.49E-02 58.9m 1 Ef -18978.594440Ha -20.4120302Ha 1.16E-02 58.9m 2 Ef -18978.602435Ha -20.4200245Ha 2.54E-03 59.0m 3 Ef -18978.601730Ha -20.4193200Ha 1.24E-03 59.0m 4 Ef -18978.601625Ha -20.4192154Ha 8.61E-04 59.0m 5 Ef -18978.601585Ha -20.4191749Ha 5.89E-04 59.0m 6 Ef -18978.601581Ha -20.4191709Ha 8.96E-05 59.0m 7 Ef -18978.601600Ha -20.4191904Ha 3.91E-05 59.1m 8 Ef -18978.601605Ha -20.4191945Ha 1.80E-05 59.1m 9 Ef -18978.601606Ha -20.4191958Ha 1.09E-05 59.1m 10 Ef -18978.601607Ha -20.4191972Ha 5.63E-06 59.1m 11 Ef -18978.601608Ha -20.4191983Ha 2.16E-06 59.1m 12 Ef -18978.601609Ha -20.4191988Ha 9.43E-07 59.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17190Ha -4.678eV Energy of Lowest Unoccupied Molecular Orbital: -0.12046Ha -3.278eV 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 15.527959 19.609733 17.789876 -0.000053 0.000166 0.000166 df S 13.556510 21.268276 21.560421 0.000075 -0.000161 -0.000191 df Au 16.761731 20.853791 8.711912 -0.000252 -0.000266 -0.000174 df S 14.328194 20.950991 4.783721 0.000177 0.000069 -0.000018 df Au 18.169105 24.216678 13.138598 0.001246 -0.000145 -0.000052 df Au 22.045725 26.659366 16.111155 0.003681 0.002002 0.002567 df Au 13.856211 25.468450 10.140644 -0.000373 0.002558 0.000310 df Au 14.555410 15.536884 13.100524 -0.001189 0.001011 0.001060 df Au 10.495298 17.757619 15.893222 -0.003353 -0.002637 0.000197 df Au 15.645824 11.069503 10.253551 -0.003013 -0.002492 -0.000069 df Au 23.309579 22.391476 13.461785 -0.002322 0.001103 -0.000005 df Au 26.767611 19.932897 16.341072 -0.000458 0.000229 -0.000532 df Au 22.324636 26.628921 10.723984 0.000619 -0.002809 -0.000205 df Au 27.205893 19.789057 10.967904 0.000430 -0.000347 0.000393 df Au 13.571791 20.943093 12.991246 -0.000530 -0.001397 0.000753 df S 7.571107 15.539756 18.566614 0.000219 0.000069 -0.000098 df S 30.781331 18.208837 8.629179 0.000173 -0.000144 -0.000669 df Au 23.806701 16.491648 13.474747 -0.000472 -0.000966 0.002122 df Au 20.678594 20.737570 17.918189 -0.001844 0.001533 -0.000377 df S 22.407578 22.621121 21.708265 0.000661 -0.000801 0.000192 df Au 21.974533 19.733329 9.024411 0.000106 0.000101 -0.000250 df S 23.592776 21.753209 5.200239 -0.000075 -0.000094 0.000086 df Au 23.810217 11.899808 16.198426 0.000861 -0.000690 0.000217 df S 22.018352 30.606840 8.522362 -0.000112 -0.000166 0.000114 df S 20.989483 30.447449 18.359688 -0.002116 -0.000037 -0.001603 df Au 19.748608 12.920436 13.106085 0.000699 0.000587 0.000947 df S 27.441313 10.276216 18.421311 0.000491 0.001103 0.000152 df Au 24.227233 11.804888 10.826475 -0.000566 -0.000049 -0.000729 df S 27.863382 9.820668 8.952953 0.000214 -0.000040 -0.000206 df S 30.578583 18.555124 18.405075 -0.000648 -0.000908 0.000001 df Au 15.741118 10.915772 15.602321 0.002805 0.002197 -0.000484 df S 12.571752 8.282756 17.532080 0.000003 -0.000077 0.000278 df S 12.741981 8.939495 7.459833 0.000094 0.000079 0.000150 df S 13.329984 29.120089 7.456578 -0.000053 0.000168 -0.000330 df Au 18.898157 15.626708 17.725750 -0.002585 0.000228 -0.000194 df S 18.875495 12.818539 21.350288 0.001543 -0.000051 0.000038 df Au 18.381111 15.785412 8.806086 0.000322 0.000028 -0.000591 df S 19.678290 13.646384 4.925187 -0.000018 0.000101 0.000202 df Au 13.413042 25.443846 15.435219 0.000297 -0.002536 0.000359 df Au 10.421049 17.770871 10.524420 0.002954 0.002213 0.000050 df S 6.950013 15.561131 8.585133 0.000295 0.000196 0.000209 df S 12.282436 29.607177 16.917601 0.000222 -0.000290 -0.000143 df Au 10.130748 11.948033 18.021649 -0.000104 0.000022 -0.000280 df Au 9.866878 12.280951 7.978395 -0.000408 -0.000201 -0.000288 df Au 16.631730 29.964005 17.713432 -0.000212 0.000477 0.000361 df Au 17.668854 29.833547 8.075189 -0.000054 0.000212 0.000078 df Au 28.907980 14.466293 18.552413 -0.000019 0.000332 -0.000319 df Au 29.243125 14.050616 8.743002 -0.000487 0.000247 0.000916 df Au 20.311634 9.831981 7.108561 -0.000264 0.000121 -0.000047 df S 20.939250 5.676838 8.568925 0.000235 -0.000122 0.000126 df Au 20.606761 5.774292 12.966995 0.000011 -0.000046 0.000135 df Au 19.964773 9.129017 19.123238 0.000183 -0.000070 -0.000021 df S 20.477328 5.090391 17.331461 -0.000069 0.000037 -0.000101 df Au 26.351642 24.359790 7.525378 -0.000067 -0.000062 -0.000079 df S 29.833405 26.485628 9.326718 0.000157 0.000007 -0.000073 df Au 29.272472 26.342882 13.719909 -0.000137 0.000202 0.000118 df Au 25.865465 24.486813 19.656465 0.000320 -0.000012 -0.000223 df S 29.464869 26.593177 18.138130 0.000039 -0.000071 0.000142 df Au 10.587696 22.139592 6.874105 -0.000128 -0.000122 0.000092 df S 6.609512 23.474822 8.362801 -0.000068 -0.000047 -0.000163 df Au 6.874964 23.612494 12.777767 0.000103 0.000121 0.000000 df Au 10.138214 22.647517 19.081687 0.000032 0.000150 0.000035 df S 6.406804 24.112245 17.143246 -0.000098 -0.000230 0.000138 df Au 18.880902 18.763497 13.334692 0.002797 0.000735 -0.004174 df C 6.292408 16.805458 5.411994 0.000013 -0.000068 0.000035 df C 13.934672 9.387882 4.227782 -0.000004 -0.000013 -0.000018 df C 8.225449 16.495700 21.842689 0.000046 0.000042 0.000123 df C 13.485891 7.429298 20.772855 0.000040 -0.000033 0.000095 df C 3.975111 21.808438 18.047324 0.000097 0.000014 -0.000014 df C 6.380821 26.809541 7.430252 0.000061 -0.000007 0.000019 df C 13.848476 17.642053 3.859192 -0.000000 0.000037 0.000018 df C 15.461683 24.064298 22.324814 -0.000006 0.000013 -0.000045 df C 10.762043 29.494050 20.035615 0.000025 -0.000022 -0.000041 df C 21.433740 29.830173 21.749713 -0.000012 0.000021 0.000001 df C 23.185291 30.354546 5.259847 0.000130 0.000085 0.000019 df C 13.188435 28.002970 4.169712 -0.000027 0.000007 0.000048 df C 20.975719 23.688123 4.017167 -0.000031 0.000027 0.000042 df C 29.378620 29.858360 8.650840 -0.000002 0.000026 0.000042 df C 28.801178 29.942130 18.781206 -0.000064 -0.000018 -0.000072 df C 23.717403 20.007053 23.555398 0.000109 0.000018 -0.000004 df C 30.742276 19.681961 21.682409 0.000162 -0.000109 0.000094 df C 26.669974 9.364773 21.692159 -0.000106 -0.000052 -0.000166 df C 27.182865 8.879563 5.681855 -0.000160 -0.000019 -0.000019 df C 30.380332 19.145039 5.309851 0.000084 -0.000009 0.000102 df C 22.840807 14.833753 4.146380 0.000082 0.000000 -0.000044 df C 18.132031 3.923607 7.523961 -0.000067 -0.000099 -0.000076 df C 23.717929 4.093337 18.074230 -0.000025 -0.000054 -0.000084 df C 21.631374 13.594811 23.287205 -0.000037 0.000027 -0.000028 df H 5.255259 15.351024 4.357589 0.000044 -0.000014 -0.000017 df H 8.027408 17.317752 4.409273 -0.000006 0.000043 0.000023 df H 5.111313 18.491457 5.655702 -0.000043 -0.000018 0.000002 df H 12.445506 8.784765 2.916574 0.000002 -0.000003 0.000005 df H 15.613444 8.192337 3.994796 0.000011 0.000009 0.000012 df H 14.449458 11.359983 3.869809 -0.000012 0.000006 -0.000003 df H 10.257755 16.533370 22.229723 -0.000008 -0.000007 -0.000009 df H 7.285690 15.135956 23.095820 0.000014 -0.000003 0.000008 df H 7.430969 18.391548 22.121553 -0.000002 0.000009 -0.000004 df H 14.965363 5.982970 20.637952 0.000007 0.000031 -0.000001 df H 11.808749 6.638986 21.702381 0.000024 -0.000007 -0.000009 df H 14.191117 9.060083 21.832380 0.000002 0.000011 0.000002 df H 3.740798 21.919381 20.104998 -0.000007 -0.000012 0.000009 df H 4.505768 19.885489 17.490068 -0.000017 0.000004 -0.000015 df H 2.208288 22.363459 17.114006 -0.000000 -0.000013 0.000025 df H 4.622076 27.561996 8.232390 -0.000029 -0.000006 -0.000000 df H 6.291087 26.881269 5.359810 -0.000049 -0.000022 -0.000007 df H 7.999425 27.901663 8.120389 -0.000031 -0.000026 -0.000018 df H 13.187498 16.497537 5.456194 -0.000001 -0.000016 0.000008 df H 15.665322 16.903853 3.186282 -0.000008 -0.000013 0.000007 df H 12.456895 17.613936 2.321476 0.000006 -0.000015 0.000002 df H 15.891915 25.185419 20.634047 0.000005 -0.000021 0.000004 df H 17.235693 23.391102 23.161383 0.000000 -0.000001 0.000038 df H 14.416852 25.206371 23.706363 -0.000006 -0.000007 0.000011 df H 11.648920 28.095148 21.274018 0.000005 0.000013 0.000002 df H 8.775030 28.987223 19.728966 0.000004 -0.000009 0.000006 df H 10.893674 31.384363 20.879652 -0.000027 0.000004 0.000006 df H 20.569755 31.395172 22.801638 -0.000028 -0.000022 -0.000004 df H 23.475385 29.773107 22.110341 0.000012 0.000005 -0.000002 df H 20.586098 28.030983 22.321081 -0.000002 -0.000002 0.000001 df H 22.601472 32.070116 4.251135 -0.000027 -0.000013 -0.000006 df H 22.432213 28.684845 4.307108 -0.000029 -0.000034 -0.000034 df H 25.251707 30.243747 5.321580 -0.000049 -0.000002 0.000004 df H 11.327624 27.137192 3.870675 0.000006 -0.000053 0.000016 df H 14.658078 26.601356 3.775284 0.000026 0.000029 -0.000021 df H 13.418214 29.648950 2.928141 -0.000039 0.000004 -0.000000 df H 21.716540 24.901203 2.506687 -0.000015 0.000007 -0.000016 df H 20.119729 24.823558 5.524610 -0.000007 -0.000025 -0.000014 df H 19.550807 22.399244 3.238610 0.000008 0.000011 -0.000007 df H 29.496131 30.115885 6.596776 -0.000031 0.000001 0.000004 df H 30.925704 30.892381 9.565677 -0.000007 0.000000 -0.000009 df H 27.556590 30.530665 9.369865 -0.000009 -0.000004 0.000010 df H 27.006501 30.534225 17.935301 0.000003 -0.000021 0.000072 df H 30.363503 31.053415 17.990360 -0.000006 -0.000022 -0.000031 df H 28.743446 30.192423 20.839239 0.000118 0.000026 0.000036 df H 22.128112 19.115795 24.540736 -0.000044 0.000001 -0.000008 df H 25.046856 20.781232 24.944738 -0.000057 -0.000008 0.000023 df H 24.651986 18.620852 22.334999 -0.000052 -0.000036 -0.000020 df H 31.183239 21.707181 21.617392 -0.000007 0.000060 0.000011 df H 32.275517 18.653092 22.626426 -0.000016 0.000027 -0.000048 df H 28.963450 19.386459 22.690003 -0.000062 0.000119 -0.000074 df H 24.789494 8.491819 21.719133 0.000064 -0.000037 0.000056 df H 26.701113 10.995962 22.961159 0.000007 -0.000018 -0.000067 df H 28.102544 7.990094 22.295711 -0.000072 -0.000134 -0.000038 df H 26.134502 7.093204 5.764163 0.000052 -0.000020 0.000005 df H 28.992821 8.597631 4.709700 0.000006 -0.000010 -0.000018 df H 26.053660 10.301111 4.692955 0.000047 0.000026 -0.000008 df H 30.744380 21.182870 5.191871 0.000003 -0.000011 -0.000018 df H 28.470307 18.743144 4.622851 -0.000028 0.000004 -0.000023 df H 31.779708 18.108074 4.182597 -0.000015 0.000000 -0.000014 df H 24.067904 14.885477 5.816285 -0.000014 0.000015 0.000004 df H 22.626846 16.751205 3.389772 -0.000012 0.000008 -0.000008 df H 23.642960 13.587689 2.695237 -0.000019 0.000005 0.000009 df H 16.386734 4.800388 8.211988 0.000019 -0.000004 0.000045 df H 18.297406 1.991410 8.256599 0.000045 0.000005 -0.000007 df H 18.151041 3.885663 5.451265 0.000010 0.000028 0.000025 df H 25.106200 5.485660 17.422297 0.000041 0.000034 -0.000017 df H 24.037279 2.275752 17.130721 0.000042 0.000030 0.000026 df H 23.848918 3.844407 20.128606 0.000031 -0.000001 0.000003 df H 23.274329 14.056669 22.116647 0.000018 -0.000022 -0.000019 df H 22.041735 11.979113 24.518595 -0.000037 0.000003 0.000026 df H 21.100050 15.222492 24.451108 0.000024 0.000003 0.000026 df binding energy -20.8197118Ha -566.53342eV -13064.827kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1778876Ha Electrostatic = 5.1149275Ha Exchange-correlation = 7.3378389Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005130Ha ===================== Total DFT-D energy = -18979.0021219Ha Total Energy Binding E Time Iter Ef -18979.002122Ha -20.8197118Ha 59.3m 14 Df binding energy extrapolated to T=0K -20.8197118 Ha -566.53342 eV Evaluating last optimization step: Predicted energy change = -0.244E-04 Ha Actual energy change = -0.341E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.217042 10.377024 9.413997 2 S 7.173796 11.254687 11.409283 3 Au 8.869926 11.035351 4.610145 4 S 7.582154 11.086787 2.531436 5 Au 9.614676 12.814914 6.952647 6 Au 11.666095 14.107529 8.525656 7 Au 7.332391 13.477323 5.366198 8 Au 7.702391 8.221765 6.932499 9 Au 5.553873 9.396927 8.410331 10 Au 8.279413 5.857729 5.425945 11 Au 12.334898 11.849059 7.123670 12 Au 14.164810 10.548035 8.647323 13 Au 11.813688 14.091418 5.674888 14 Au 14.396738 10.471918 5.803965 15 Au 7.181883 11.082607 6.874671 16 S 4.006457 8.223285 9.825029 17 S 16.288779 9.635701 4.566365 18 Au 12.597963 8.727004 7.130529 19 Au 10.942641 10.973850 9.481897 20 S 11.857580 11.970582 11.487519 21 Au 11.628422 10.442428 4.775513 22 S 12.484759 11.511302 2.751848 23 Au 12.599824 6.297107 8.571838 24 S 11.651610 16.196442 4.509840 25 S 11.107156 16.112096 9.715528 26 Au 10.450513 6.837200 6.935442 27 S 14.521317 5.437939 9.748138 28 Au 12.820500 6.246878 5.729124 29 S 14.744667 5.196874 4.737698 30 S 16.181489 9.818949 9.739546 31 Au 8.329841 5.776378 8.256393 32 S 6.652685 4.383046 9.277577 33 S 6.742766 4.730577 3.947574 34 S 7.053924 15.409687 3.945851 35 Au 10.000474 8.269298 9.380063 36 S 9.988482 6.783279 11.298086 37 Au 9.726865 8.353280 4.659980 38 S 10.413302 7.221356 2.606297 39 Au 7.097876 13.464303 8.167966 40 Au 5.514581 9.403940 5.569283 41 S 3.677788 8.234596 4.543057 42 S 6.499585 15.667444 8.952409 43 Au 5.360961 6.322627 9.536646 44 Au 5.221327 6.498799 4.221985 45 Au 8.801132 15.856269 9.373544 46 Au 9.349955 15.787233 4.273206 47 Au 15.297444 7.655233 9.817514 48 Au 15.474795 7.435266 4.626597 49 Au 10.748454 5.202860 3.761688 50 S 11.080574 3.004053 4.534480 51 Au 10.904629 3.055623 6.861838 52 Au 10.564903 4.830868 10.119582 53 S 10.836135 2.693719 9.171414 54 Au 13.944688 12.890646 3.982259 55 S 15.787158 14.015591 4.935487 56 Au 15.490325 13.940053 7.260263 57 Au 13.687415 12.957863 10.401753 58 S 15.592137 14.072503 9.598285 59 Au 5.602767 11.715767 3.637620 60 S 3.497603 12.422341 4.425404 61 Au 3.638074 12.495194 6.761703 62 Au 5.364912 11.984550 10.097594 63 S 3.390335 12.759651 9.071815 64 Au 9.991343 9.929215 7.056415 65 C 3.329799 8.893065 2.863904 66 C 7.373911 4.967853 2.237246 67 C 4.352720 8.729148 11.558653 68 C 7.136426 3.931415 10.992521 69 C 2.103538 11.540528 9.550232 70 C 3.376585 14.186998 3.931920 71 C 7.328298 9.335772 2.042197 72 C 8.181970 12.734278 11.813783 73 C 5.695028 15.607579 10.602391 74 C 11.342247 15.785448 11.509452 75 C 12.269128 16.062934 2.783391 76 C 6.979019 14.818534 2.206516 77 C 11.099873 12.535215 2.125793 78 C 15.546496 15.800364 4.577827 79 C 15.240927 15.844693 9.938586 80 C 12.550709 10.587277 12.464980 81 C 16.268112 10.415245 11.473837 82 C 14.113142 4.955625 11.478996 83 C 14.384552 4.698862 3.006708 84 C 16.076580 10.131119 2.809852 85 C 12.086835 7.849684 2.194170 86 C 9.595057 2.076284 3.981509 87 C 12.550987 2.166101 9.564471 88 C 11.446830 7.194064 12.323058 89 H 2.780964 8.123412 2.305937 90 H 4.247922 9.164160 2.333287 91 H 2.704790 9.785258 2.992869 92 H 6.585878 4.648697 1.543384 93 H 8.262279 4.335198 2.113955 94 H 7.646324 6.011444 2.047814 95 H 5.428170 8.749082 11.763463 96 H 3.855421 8.009603 12.221782 97 H 3.932299 9.732388 11.706222 98 H 7.919329 3.166051 10.921134 99 H 6.248921 3.513200 11.484405 100 H 7.509616 4.794389 11.553198 101 H 1.979545 11.599237 10.639107 102 H 2.384350 10.522947 9.255345 103 H 1.168576 11.834233 9.056342 104 H 2.445897 14.585180 4.356393 105 H 3.329100 14.224955 2.836289 106 H 4.233113 14.764924 4.297125 107 H 6.978523 8.730121 2.887293 108 H 8.289731 8.945134 1.686108 109 H 6.591905 9.320894 1.228472 110 H 8.409639 13.327550 10.919067 111 H 9.120736 12.378038 12.256476 112 H 7.629070 13.338637 12.544867 113 H 6.164343 14.867312 11.257725 114 H 4.643546 15.339378 10.440119 115 H 5.764684 16.607890 11.049036 116 H 10.885046 16.613610 12.066107 117 H 12.422639 15.755250 11.700288 118 H 10.893694 14.833357 11.811808 119 H 11.960184 16.970774 2.249604 120 H 11.870616 15.179366 2.279224 121 H 13.362628 16.004302 2.816059 122 H 5.994321 14.360383 2.048273 123 H 7.756721 14.076831 1.997795 124 H 7.100613 15.689549 1.549505 125 H 11.491898 13.177149 1.326481 126 H 10.646902 13.136061 2.923497 127 H 10.345842 11.853169 1.713799 128 H 15.608680 15.936640 3.490864 129 H 16.365178 16.347544 5.061938 130 H 14.582319 16.156132 4.958319 131 H 14.291225 16.158016 9.490953 132 H 16.067674 16.432759 9.520088 133 H 15.210377 15.977142 11.027651 134 H 11.709693 10.115643 12.986398 135 H 13.254226 10.996954 13.200187 136 H 13.045269 9.853730 11.819173 137 H 16.501460 11.486945 11.439431 138 H 17.079468 9.870791 11.973389 139 H 15.326798 10.258872 12.007033 140 H 13.118035 4.493677 11.493270 141 H 14.129620 5.818813 12.150522 142 H 14.871226 4.228176 11.798382 143 H 13.829783 3.753562 3.050263 144 H 15.342340 4.549671 2.492266 145 H 13.787003 5.451113 2.483405 146 H 16.269225 11.209492 2.747420 147 H 15.065838 9.918444 2.446307 148 H 16.817097 9.582380 2.213335 149 H 12.736186 7.877055 3.077846 150 H 11.973611 8.864356 1.793790 151 H 12.511315 7.190295 1.426258 152 H 8.671486 2.540256 4.345597 153 H 9.682570 1.053809 4.369204 154 H 9.605117 2.056204 2.884685 155 H 13.285629 2.902886 9.219483 156 H 12.719980 1.204276 9.065187 157 H 12.620304 2.034372 10.651600 158 H 12.316244 7.438469 11.703626 159 H 11.663984 6.339074 12.974681 160 H 11.165666 8.055396 12.938969 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.242E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099489 Norm of Displacement of Cartesian Coordinates: 0.108707 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 132 -18979.0021219 -0.0000341 0.000611 0.021351 Step 132 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.341450E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.611387E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.213512E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601610Ha -20.4192003Ha 1.49E-02 59.3m 1 Ef -18978.594471Ha -20.4120612Ha 1.16E-02 59.4m 2 Ef -18978.602466Ha -20.4200557Ha 2.53E-03 59.4m 3 Ef -18978.601763Ha -20.4193528Ha 1.23E-03 59.4m 4 Ef -18978.601658Ha -20.4192480Ha 8.59E-04 59.4m 5 Ef -18978.601618Ha -20.4192079Ha 5.89E-04 59.4m 6 Ef -18978.601614Ha -20.4192039Ha 8.96E-05 59.5m 7 Ef -18978.601633Ha -20.4192232Ha 3.92E-05 59.5m 8 Ef -18978.601637Ha -20.4192274Ha 1.80E-05 59.5m 9 Ef -18978.601639Ha -20.4192287Ha 1.09E-05 59.5m 10 Ef -18978.601640Ha -20.4192301Ha 5.63E-06 59.5m 11 Ef -18978.601641Ha -20.4192312Ha 2.15E-06 59.6m 12 Ef -18978.601642Ha -20.4192318Ha 9.36E-07 59.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17187Ha -4.677eV Energy of Lowest Unoccupied Molecular Orbital: -0.12051Ha -3.279eV 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 15.530786 19.604487 17.792319 -0.000198 0.000151 0.000269 df S 13.553867 21.259579 21.559254 0.000072 -0.000198 -0.000275 df Au 16.766874 20.856121 8.712252 -0.000132 -0.000267 -0.000118 df S 14.331541 20.954022 4.782047 0.000168 0.000105 -0.000176 df Au 18.168059 24.218444 13.132212 0.000946 -0.000103 -0.000164 df Au 22.043422 26.656893 16.114663 0.003699 0.001989 0.002655 df Au 13.853469 25.468542 10.142524 -0.000351 0.002619 0.000362 df Au 14.557802 15.535608 13.100784 -0.001182 0.000858 0.001064 df Au 10.499418 17.760679 15.891955 -0.003200 -0.002545 0.000125 df Au 15.642389 11.069458 10.251642 -0.002989 -0.002457 -0.000087 df Au 23.308626 22.393029 13.460303 -0.002363 0.001183 -0.000003 df Au 26.763978 19.933147 16.343203 -0.000422 0.000253 -0.000441 df Au 22.325482 26.631640 10.724921 0.000596 -0.002846 -0.000151 df Au 27.208753 19.789747 10.968175 0.000516 -0.000321 0.000267 df Au 13.576888 20.944777 12.993175 -0.000549 -0.001028 0.000909 df S 7.568344 15.543684 18.560250 0.000184 0.000118 0.000015 df S 30.789820 18.204008 8.640933 0.000228 -0.000270 -0.000653 df Au 23.808468 16.488240 13.472070 -0.000499 -0.000980 0.002108 df Au 20.684074 20.733063 17.921309 -0.001822 0.001570 -0.000373 df S 22.414908 22.617303 21.711491 0.000799 -0.000861 0.000260 df Au 21.979510 19.730656 9.022898 0.000091 0.000072 -0.000316 df S 23.594652 21.751214 5.196870 -0.000127 -0.000042 0.000027 df Au 23.801188 11.896944 16.198212 0.000805 -0.000720 0.000103 df S 22.019786 30.608882 8.519567 -0.000265 -0.000129 0.000018 df S 20.988364 30.444863 18.365455 -0.002121 0.000050 -0.001583 df Au 19.744745 12.914818 13.104039 0.000690 0.000461 0.001022 df S 27.430628 10.274766 18.423355 0.000357 0.001204 0.000036 df Au 24.224141 11.801764 10.827875 -0.000783 0.000023 -0.000557 df S 27.860361 9.819694 8.948816 0.000232 -0.000095 -0.000307 df S 30.574739 18.552455 18.406385 -0.000670 -0.000889 0.000058 df Au 15.738738 10.914021 15.602802 0.002837 0.002223 -0.000469 df S 12.566967 8.283195 17.529619 0.000082 -0.000110 0.000304 df S 12.739989 8.939157 7.456931 0.000087 0.000081 0.000134 df S 13.333700 29.122208 7.463863 0.000187 0.000072 -0.000222 df Au 18.899784 15.621755 17.723253 -0.002630 0.000196 -0.000209 df S 18.873879 12.815280 21.349282 0.001687 -0.000161 -0.000038 df Au 18.381459 15.786821 8.807719 0.000315 0.000050 -0.000576 df S 19.677543 13.645131 4.928210 0.000009 0.000183 0.000193 df Au 13.419634 25.440502 15.437746 0.000439 -0.002740 0.000148 df Au 10.425787 17.773247 10.523217 0.002962 0.002221 0.000066 df S 6.952521 15.564553 8.583741 0.000229 0.000157 0.000218 df S 12.282114 29.601643 16.920884 0.000211 -0.000368 -0.000142 df Au 10.126496 11.949930 18.017666 -0.000124 0.000018 -0.000296 df Au 9.867241 12.282622 7.976197 -0.000402 -0.000201 -0.000290 df Au 16.630879 29.959018 17.718486 -0.000256 0.000444 0.000348 df Au 17.671384 29.835566 8.077284 -0.000065 0.000200 0.000053 df Au 28.902295 14.462671 18.551783 -0.000043 0.000082 -0.000525 df Au 29.247493 14.047728 8.747141 -0.000405 0.000321 0.000917 df Au 20.311759 9.829734 7.111342 -0.000203 0.000047 0.000014 df S 20.938845 5.674637 8.572123 0.000123 -0.000223 0.000167 df Au 20.606836 5.775297 12.969519 0.000032 0.000034 0.000071 df Au 19.960605 9.124038 19.127341 0.000142 -0.000019 0.000056 df S 20.476900 5.087260 17.333359 -0.000117 0.000038 -0.000135 df Au 26.352341 24.358608 7.521664 -0.000057 0.000003 -0.000090 df S 29.833070 26.485318 9.321969 0.000149 -0.000051 -0.000104 df Au 29.269135 26.346590 13.714789 -0.000166 0.000254 0.000093 df Au 25.869141 24.486660 19.657377 0.000323 -0.000077 -0.000144 df S 29.462708 26.599497 18.132552 0.000073 -0.000048 0.000047 df Au 10.589943 22.140298 6.872665 -0.000122 -0.000152 0.000100 df S 6.610316 23.473502 8.361451 -0.000109 -0.000029 -0.000187 df Au 6.876671 23.614443 12.776766 0.000081 0.000104 0.000084 df Au 10.138331 22.646494 19.081203 -0.000026 0.000152 0.000043 df S 6.411121 24.119062 17.141588 -0.000045 -0.000201 0.000114 df Au 18.886919 18.762480 13.336486 0.002958 0.000671 -0.004152 df C 6.293613 16.806571 5.409565 -0.000005 -0.000064 -0.000053 df C 13.935341 9.386633 4.225783 0.000024 -0.000011 -0.000011 df C 8.214683 16.496165 21.838550 0.000028 0.000026 0.000104 df C 13.477158 7.427328 20.770582 0.000037 -0.000061 0.000051 df C 3.976020 21.819276 18.047073 0.000103 0.000053 -0.000036 df C 6.378153 26.807629 7.427225 0.000016 0.000007 0.000001 df C 13.852840 17.644916 3.856818 0.000011 -0.000010 0.000037 df C 15.460357 24.053240 22.329172 -0.000042 -0.000026 -0.000013 df C 10.761545 29.490580 20.038914 0.000033 -0.000033 -0.000019 df C 21.435523 29.824578 21.754622 -0.000013 0.000001 0.000019 df C 23.183111 30.353095 5.256299 0.000055 0.000072 0.000068 df C 13.188708 28.010866 4.175276 -0.000020 0.000022 0.000075 df C 20.976795 23.686177 4.017802 0.000102 -0.000014 0.000137 df C 29.377075 29.857258 8.643814 -0.000055 -0.000036 0.000072 df C 28.793849 29.947689 18.774532 -0.000103 -0.000033 0.000053 df C 23.726626 20.004248 23.557205 -0.000027 0.000189 -0.000032 df C 30.748698 19.690178 21.681024 0.000234 0.000561 0.000413 df C 26.662909 9.366367 21.697241 -0.000200 -0.000537 0.000004 df C 27.179703 8.884766 5.676318 -0.000079 -0.000015 -0.000008 df C 30.398190 19.144317 5.321379 0.000080 -0.000028 0.000066 df C 22.839253 14.831623 4.145729 0.000075 -0.000008 -0.000041 df C 18.131826 3.921559 7.529400 0.000069 -0.000030 0.000001 df C 23.719501 4.095339 18.075708 0.000002 -0.000050 -0.000020 df C 21.628449 13.594663 23.285852 -0.000168 0.000010 -0.000028 df H 5.249825 15.353343 4.360101 0.000048 -0.000018 0.000001 df H 8.028430 17.312033 4.403180 -0.000006 0.000065 0.000041 df H 5.118090 18.496546 5.652579 -0.000044 -0.000026 -0.000001 df H 12.447039 8.783637 2.913467 -0.000007 0.000000 -0.000003 df H 15.613823 8.190261 3.994939 0.000003 0.000000 0.000025 df H 14.450997 11.358483 3.867683 -0.000020 0.000008 -0.000007 df H 10.245961 16.532359 22.231210 -0.000008 0.000002 -0.000016 df H 7.270303 15.135968 23.087713 -0.000002 -0.000002 0.000003 df H 7.420715 18.392286 22.116926 -0.000001 0.000004 -0.000008 df H 14.955263 5.979548 20.636455 0.000000 0.000033 -0.000002 df H 11.798202 6.638415 21.698080 0.000013 0.000001 -0.000009 df H 14.182914 9.056869 21.831805 0.000002 0.000020 0.000015 df H 3.743858 21.929448 20.105054 -0.000001 -0.000033 0.000013 df H 4.503192 19.895711 17.488545 -0.000014 -0.000005 -0.000014 df H 2.209030 22.377246 17.115826 -0.000004 -0.000020 0.000036 df H 4.618822 27.558605 8.229432 -0.000028 -0.000007 0.000011 df H 6.288320 26.878228 5.356770 -0.000036 -0.000026 -0.000004 df H 7.995805 27.901600 8.116771 -0.000022 -0.000028 -0.000023 df H 13.193940 16.499623 5.454044 -0.000004 -0.000007 -0.000000 df H 15.669534 16.908290 3.181725 -0.000007 -0.000002 -0.000009 df H 12.459721 17.616478 2.320438 -0.000007 -0.000017 0.000003 df H 15.893440 25.175671 20.640027 0.000018 -0.000020 0.000009 df H 17.233200 23.378056 23.166698 0.000017 0.000007 0.000016 df H 14.414747 25.195013 23.710358 -0.000013 0.000007 -0.000007 df H 11.649168 28.093555 21.278888 0.000011 0.000019 -0.000002 df H 8.774760 28.982697 19.732653 0.000008 0.000007 0.000010 df H 10.891910 31.382082 20.880426 -0.000046 0.000014 -0.000016 df H 20.572545 31.388569 22.808866 -0.000022 -0.000022 0.000000 df H 23.477549 29.767330 22.113087 0.000020 0.000006 -0.000011 df H 20.588687 28.024771 22.325149 0.000010 -0.000001 -0.000001 df H 22.600757 32.069072 4.247380 -0.000014 0.000005 -0.000000 df H 22.427268 28.683868 4.304920 -0.000014 -0.000037 -0.000042 df H 25.249524 30.239815 5.315862 -0.000039 -0.000004 -0.000005 df H 11.323649 27.155089 3.873608 0.000002 -0.000040 0.000007 df H 14.651481 26.602475 3.779800 0.000026 0.000029 -0.000019 df H 13.427779 29.657380 2.936395 -0.000043 0.000002 -0.000001 df H 21.713583 24.895951 2.502612 -0.000041 0.000007 -0.000038 df H 20.125637 24.824825 5.525593 -0.000016 -0.000031 -0.000019 df H 19.548103 22.397745 3.245325 -0.000007 0.000023 -0.000021 df H 29.496632 30.114142 6.589735 -0.000009 0.000018 -0.000004 df H 30.922570 30.892876 9.559524 -0.000016 0.000012 -0.000009 df H 27.554134 30.529163 9.360766 0.000003 -0.000005 0.000006 df H 26.997225 30.535947 17.930113 0.000033 -0.000019 0.000026 df H 30.352598 31.060863 17.979080 -0.000011 -0.000004 -0.000068 df H 28.739468 30.200333 20.832283 0.000128 0.000033 0.000021 df H 22.139564 19.115158 24.548180 -0.000072 -0.000022 -0.000021 df H 25.061840 20.777538 24.941632 0.000005 -0.000031 0.000007 df H 24.656498 18.615533 22.335788 -0.000033 -0.000071 -0.000018 df H 31.194549 21.713133 21.604273 0.000063 -0.000123 -0.000146 df H 32.282121 18.660051 22.623365 -0.000069 -0.000044 -0.000051 df H 28.972043 19.397424 22.693368 -0.000060 -0.000098 -0.000074 df H 24.780329 8.498650 21.726673 0.000041 0.000176 0.000010 df H 26.698655 10.999753 22.963662 0.000043 0.000009 -0.000040 df H 28.096594 7.993198 22.300362 0.000009 0.000065 -0.000024 df H 26.127605 7.100520 5.755673 0.000036 -0.000000 0.000004 df H 28.989385 8.600639 4.704503 -0.000012 -0.000025 -0.000005 df H 26.053225 10.309670 4.689107 0.000013 0.000020 -0.000005 df H 30.765731 21.181761 5.206987 -0.000003 -0.000001 -0.000007 df H 28.488977 18.746544 4.629618 -0.000032 0.000019 -0.000017 df H 31.798361 18.106400 4.196023 -0.000021 -0.000001 -0.000008 df H 24.069269 14.880615 5.813564 -0.000014 0.000014 0.000006 df H 22.625318 16.750122 3.391890 -0.000012 0.000007 -0.000001 df H 23.637684 13.586894 2.691390 -0.000031 0.000012 -0.000001 df H 16.386442 4.798553 8.217036 0.000008 -0.000005 0.000027 df H 18.297206 1.989611 8.262834 0.000050 -0.000005 -0.000007 df H 18.149639 3.882305 5.456643 -0.000009 0.000027 0.000012 df H 25.105310 5.489680 17.422720 0.000059 0.000030 -0.000052 df H 24.041275 2.278316 17.131971 0.000054 0.000050 0.000004 df H 23.851380 3.847166 20.130080 0.000024 0.000011 0.000003 df H 23.272062 14.054667 22.115353 0.000051 -0.000032 -0.000017 df H 22.039397 11.981224 24.520060 0.000008 -0.000010 -0.000003 df H 21.096875 15.224560 24.446488 0.000039 0.000019 0.000010 df binding energy -20.8197463Ha -566.53436eV -13064.849kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1709057Ha Electrostatic = 5.1079456Ha Exchange-correlation = 7.3378061Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005145Ha ===================== Total DFT-D energy = -18979.0021564Ha Total Energy Binding E Time Iter Ef -18979.002156Ha -20.8197463Ha 59.7m 14 Df binding energy extrapolated to T=0K -20.8197463 Ha -566.53436 eV Evaluating last optimization step: Predicted energy change = -0.242E-04 Ha Actual energy change = -0.345E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.218538 10.374248 9.415290 2 S 7.172397 11.250085 11.408666 3 Au 8.872648 11.036584 4.610325 4 S 7.583925 11.088391 2.530550 5 Au 9.614123 12.815849 6.949267 6 Au 11.664876 14.106220 8.527513 7 Au 7.330940 13.477372 5.367192 8 Au 7.703657 8.221090 6.932636 9 Au 5.556053 9.398547 8.409660 10 Au 8.277596 5.857705 5.424936 11 Au 12.334394 11.849881 7.122886 12 Au 14.162887 10.548167 8.648450 13 Au 11.814136 14.092857 5.675384 14 Au 14.398252 10.472283 5.804108 15 Au 7.184580 11.083498 6.875692 16 S 4.004995 8.225364 9.821661 17 S 16.293271 9.633146 4.572585 18 Au 12.598898 8.725201 7.129112 19 Au 10.945541 10.971465 9.483548 20 S 11.861459 11.968561 11.489226 21 Au 11.631056 10.441014 4.774712 22 S 12.485752 11.510247 2.750065 23 Au 12.595046 6.295592 8.571724 24 S 11.652369 16.197523 4.508361 25 S 11.106564 16.110727 9.718580 26 Au 10.448469 6.834227 6.934359 27 S 14.515663 5.437172 9.749219 28 Au 12.818864 6.245225 5.729865 29 S 14.743068 5.196358 4.735510 30 S 16.179455 9.817536 9.740240 31 Au 8.328582 5.775451 8.256647 32 S 6.650152 4.383278 9.276275 33 S 6.741712 4.730398 3.946038 34 S 7.055890 15.410809 3.949706 35 Au 10.001335 8.266677 9.378742 36 S 9.987627 6.781554 11.297554 37 Au 9.727049 8.354026 4.660844 38 S 10.412907 7.220692 2.607897 39 Au 7.101364 13.462534 8.169304 40 Au 5.517089 9.405197 5.568647 41 S 3.679116 8.236407 4.542320 42 S 6.499415 15.664515 8.954146 43 Au 5.358711 6.323631 9.534538 44 Au 5.221519 6.499684 4.220822 45 Au 8.800682 15.853630 9.376219 46 Au 9.351294 15.788301 4.274314 47 Au 15.294436 7.653316 9.817181 48 Au 15.477107 7.433738 4.628788 49 Au 10.748520 5.201671 3.763160 50 S 11.080359 3.002888 4.536172 51 Au 10.904668 3.056156 6.863174 52 Au 10.562697 4.828233 10.121753 53 S 10.835909 2.692062 9.172418 54 Au 13.945058 12.890020 3.980293 55 S 15.786981 14.015427 4.932973 56 Au 15.488559 13.942015 7.257554 57 Au 13.689360 12.957782 10.402236 58 S 15.590993 14.075847 9.595333 59 Au 5.603957 11.716141 3.636858 60 S 3.498028 12.421643 4.424689 61 Au 3.638978 12.496225 6.761173 62 Au 5.364974 11.984008 10.097338 63 S 3.392619 12.763258 9.070938 64 Au 9.994527 9.928677 7.057365 65 C 3.330436 8.893654 2.862619 66 C 7.374265 4.967192 2.236188 67 C 4.347023 8.729395 11.556463 68 C 7.131805 3.930373 10.991318 69 C 2.104019 11.546264 9.550100 70 C 3.375173 14.185986 3.930318 71 C 7.330607 9.337287 2.040940 72 C 8.181269 12.728426 11.816089 73 C 5.694764 15.605743 10.604137 74 C 11.343190 15.782487 11.512050 75 C 12.267974 16.062166 2.781514 76 C 6.979164 14.822712 2.209461 77 C 11.100442 12.534185 2.126129 78 C 15.545678 15.799781 4.574109 79 C 15.237049 15.847634 9.935055 80 C 12.555590 10.585792 12.465936 81 C 16.271510 10.419593 11.473104 82 C 14.109404 4.956468 11.481686 83 C 14.382879 4.701616 3.003778 84 C 16.086029 10.130736 2.815953 85 C 12.086012 7.848557 2.193826 86 C 9.594949 2.075200 3.984387 87 C 12.551819 2.167160 9.565253 88 C 11.445282 7.193986 12.322342 89 H 2.778088 8.124639 2.307266 90 H 4.248462 9.161133 2.330062 91 H 2.708377 9.787951 2.991216 92 H 6.586690 4.648100 1.541741 93 H 8.262479 4.334100 2.114031 94 H 7.647139 6.010651 2.046690 95 H 5.421929 8.748547 11.764250 96 H 3.847279 8.009609 12.217492 97 H 3.926873 9.732779 11.703773 98 H 7.913984 3.164241 10.920342 99 H 6.243340 3.512898 11.482130 100 H 7.505275 4.792689 11.552894 101 H 1.981164 11.604564 10.639136 102 H 2.382987 10.528357 9.254540 103 H 1.168968 11.841529 9.057305 104 H 2.444175 14.583386 4.354828 105 H 3.327635 14.223345 2.834680 106 H 4.231198 14.764891 4.295210 107 H 6.981932 8.731224 2.886156 108 H 8.291961 8.947482 1.683697 109 H 6.593400 9.322239 1.227923 110 H 8.410446 13.322391 10.922232 111 H 9.119417 12.371134 12.259289 112 H 7.627956 13.332627 12.546981 113 H 6.164474 14.866469 11.260302 114 H 4.643403 15.336983 10.442070 115 H 5.763750 16.606683 11.049445 116 H 10.886522 16.610115 12.069932 117 H 12.423784 15.752193 11.701742 118 H 10.895064 14.830070 11.813960 119 H 11.959806 16.970222 2.247617 120 H 11.867999 15.178849 2.278065 121 H 13.361473 16.002221 2.813033 122 H 5.992217 14.369854 2.049825 123 H 7.753230 14.077424 2.000184 124 H 7.105675 15.694010 1.553873 125 H 11.490333 13.174370 1.324325 126 H 10.650028 13.136732 2.924018 127 H 10.344411 11.852376 1.717352 128 H 15.608946 15.935718 3.487138 129 H 16.363520 16.347806 5.058682 130 H 14.581020 16.155337 4.953504 131 H 14.286316 16.158927 9.488207 132 H 16.061903 16.436701 9.514120 133 H 15.208272 15.981328 11.023969 134 H 11.715753 10.115306 12.990338 135 H 13.262154 10.994999 13.198543 136 H 13.047657 9.850916 11.819590 137 H 16.507444 11.490095 11.432489 138 H 17.082963 9.874473 11.971769 139 H 15.331345 10.264675 12.008813 140 H 13.113186 4.497292 11.497260 141 H 14.128320 5.820819 12.151847 142 H 14.868077 4.229818 11.800843 143 H 13.826133 3.757433 3.045771 144 H 15.340522 4.551262 2.489516 145 H 13.786773 5.455642 2.481368 146 H 16.280524 11.208905 2.755419 147 H 15.075718 9.920244 2.449889 148 H 16.826968 9.581494 2.220440 149 H 12.736909 7.874482 3.076405 150 H 11.972803 8.863783 1.794911 151 H 12.508523 7.189875 1.424222 152 H 8.671332 2.539285 4.348268 153 H 9.682465 1.052857 4.372503 154 H 9.604375 2.054428 2.887531 155 H 13.285158 2.905014 9.219706 156 H 12.722095 1.205633 9.065849 157 H 12.621607 2.035832 10.652380 158 H 12.315045 7.437410 11.702941 159 H 11.662747 6.340191 12.975457 160 H 11.163985 8.056490 12.936524 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.233E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.098819 Norm of Displacement of Cartesian Coordinates: 0.104563 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 133 -18979.0021564 -0.0000345 0.000479 0.018557 Step 133 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.344936E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.479080E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.185570E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601629Ha -20.4192189Ha 1.49E-02 59.7m 1 Ef -18978.594492Ha -20.4120815Ha 1.16E-02 59.8m 2 Ef -18978.602487Ha -20.4200769Ha 2.53E-03 59.8m 3 Ef -18978.601786Ha -20.4193758Ha 1.23E-03 59.8m 4 Ef -18978.601681Ha -20.4192709Ha 8.57E-04 59.8m 5 Ef -18978.601641Ha -20.4192312Ha 5.89E-04 59.8m 6 Ef -18978.601637Ha -20.4192272Ha 8.96E-05 59.9m 7 Ef -18978.601657Ha -20.4192465Ha 3.92E-05 59.9m 8 Ef -18978.601661Ha -20.4192507Ha 1.80E-05 59.9m 9 Ef -18978.601662Ha -20.4192519Ha 1.09E-05 59.9m 10 Ef -18978.601663Ha -20.4192533Ha 5.73E-06 59.9m 11 Ef -18978.601665Ha -20.4192545Ha 2.16E-06 60.0m 12 Ef -18978.601665Ha -20.4192550Ha 9.34E-07 60.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17185Ha -4.676eV Energy of Lowest Unoccupied Molecular Orbital: -0.12056Ha -3.281eV 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 15.533905 19.599003 17.794536 -0.000310 0.000111 0.000321 df S 13.552658 21.252615 21.558651 0.000055 -0.000235 -0.000312 df Au 16.771998 20.858045 8.712900 -0.000007 -0.000259 -0.000061 df S 14.334680 20.956460 4.781016 0.000127 0.000135 -0.000282 df Au 18.166198 24.219537 13.126254 0.000633 -0.000068 -0.000264 df Au 22.040433 26.654224 16.117366 0.003704 0.002012 0.002728 df Au 13.850405 25.468414 10.143093 -0.000357 0.002722 0.000338 df Au 14.560669 15.533550 13.100902 -0.001140 0.000689 0.001060 df Au 10.504493 17.763983 15.890622 -0.002996 -0.002411 0.000024 df Au 15.639068 11.068946 10.249776 -0.002950 -0.002401 -0.000084 df Au 23.307409 22.393338 13.458772 -0.002403 0.001221 -0.000030 df Au 26.759957 19.932268 16.345915 -0.000414 0.000299 -0.000328 df Au 22.326083 26.633385 10.725793 0.000587 -0.002874 -0.000115 df Au 27.211179 19.789410 10.967503 0.000625 -0.000304 0.000063 df Au 13.581922 20.946077 12.995406 -0.000592 -0.000720 0.001099 df S 7.566371 15.547662 18.554338 0.000120 0.000155 0.000158 df S 30.798084 18.200464 8.651638 0.000274 -0.000356 -0.000583 df Au 23.809805 16.484027 13.468905 -0.000554 -0.000994 0.002065 df Au 20.689590 20.727826 17.924478 -0.001803 0.001634 -0.000346 df S 22.420944 22.611625 21.715384 0.000936 -0.000853 0.000229 df Au 21.984135 19.727550 9.021691 0.000087 0.000054 -0.000336 df S 23.596588 21.748981 5.193887 -0.000147 0.000013 -0.000022 df Au 23.791631 11.893534 16.198198 0.000709 -0.000743 0.000007 df S 22.022065 30.610368 8.517335 -0.000379 -0.000080 -0.000051 df S 20.986672 30.442711 18.369139 -0.002123 0.000122 -0.001556 df Au 19.740594 12.908293 13.101024 0.000633 0.000324 0.001010 df S 27.419189 10.270687 18.425966 0.000132 0.000972 -0.000175 df Au 24.220513 11.798416 10.828238 -0.001029 0.000110 -0.000399 df S 27.857482 9.819651 8.943171 0.000257 -0.000165 -0.000406 df S 30.572051 18.550701 18.408110 -0.000527 -0.000588 0.000059 df Au 15.736741 10.912135 15.603593 0.002870 0.002251 -0.000452 df S 12.563135 8.284023 17.528466 0.000180 -0.000114 0.000340 df S 12.738175 8.938745 7.453940 0.000096 0.000092 0.000126 df S 13.337487 29.124001 7.470500 0.000388 -0.000049 -0.000081 df Au 18.901071 15.616370 17.721326 -0.002664 0.000196 -0.000161 df S 18.871360 12.810817 21.347863 0.001775 -0.000278 -0.000140 df Au 18.381394 15.787387 8.809452 0.000302 0.000055 -0.000498 df S 19.676288 13.643111 4.930451 0.000055 0.000207 0.000166 df Au 13.424990 25.437668 15.439270 0.000574 -0.002964 -0.000046 df Au 10.431367 17.775297 10.521631 0.002990 0.002242 0.000086 df S 6.955494 15.568473 8.581517 0.000151 0.000131 0.000209 df S 12.280747 29.597370 16.922383 0.000169 -0.000411 -0.000150 df Au 10.123029 11.951897 18.014603 -0.000136 0.000001 -0.000301 df Au 9.868082 12.284541 7.973355 -0.000371 -0.000218 -0.000296 df Au 16.629419 29.954867 17.721698 -0.000261 0.000415 0.000344 df Au 17.674351 29.836938 8.079937 -0.000068 0.000188 0.000036 df Au 28.900353 14.456795 18.554003 -0.000033 -0.000190 -0.000450 df Au 29.252020 14.045657 8.750176 -0.000332 0.000374 0.000888 df Au 20.311464 9.826858 7.112646 -0.000154 -0.000047 0.000070 df S 20.937822 5.672150 8.573074 0.000026 -0.000257 0.000158 df Au 20.607084 5.774974 12.970199 0.000024 0.000105 -0.000019 df Au 19.955715 9.117975 19.130913 0.000079 0.000026 0.000141 df S 20.477149 5.083504 17.334020 -0.000127 0.000024 -0.000153 df Au 26.352544 24.356760 7.519637 -0.000033 0.000065 -0.000076 df S 29.832438 26.483096 9.319692 0.000115 -0.000123 -0.000102 df Au 29.265166 26.349614 13.711819 -0.000166 0.000287 0.000038 df Au 25.870349 24.485653 19.659745 0.000283 -0.000210 0.000004 df S 29.457616 26.605924 18.129139 0.000058 -0.000009 -0.000049 df Au 10.592364 22.141273 6.871155 -0.000094 -0.000176 0.000082 df S 6.612124 23.472869 8.361375 -0.000128 -0.000005 -0.000154 df Au 6.879119 23.616057 12.776567 0.000059 0.000088 0.000146 df Au 10.139384 22.645660 19.080943 -0.000068 0.000152 0.000041 df S 6.415434 24.124806 17.140480 0.000018 -0.000150 0.000049 df Au 18.892842 18.760570 13.338143 0.003112 0.000587 -0.004164 df C 6.294595 16.809120 5.406906 -0.000025 -0.000043 -0.000127 df C 13.935256 9.385402 4.223401 0.000037 -0.000004 0.000000 df C 8.205412 16.496944 21.834457 0.000003 -0.000003 0.000047 df C 13.469290 7.426333 20.769659 0.000027 -0.000062 -0.000010 df C 3.977135 21.828369 18.047145 0.000067 0.000067 -0.000036 df C 6.376341 26.806556 7.426256 -0.000039 0.000009 -0.000021 df C 13.856760 17.647371 3.854647 0.000017 -0.000057 0.000042 df C 15.460524 24.044462 22.332317 -0.000057 -0.000054 0.000033 df C 10.760043 29.488340 20.040534 0.000022 -0.000029 0.000005 df C 21.436438 29.821435 21.757777 -0.000012 -0.000020 0.000031 df C 23.180880 30.349504 5.253008 -0.000051 0.000027 0.000094 df C 13.189355 28.018464 4.180008 -0.000014 0.000023 0.000082 df C 20.977718 23.683162 4.017157 0.000186 -0.000046 0.000170 df C 29.377173 29.854333 8.637969 -0.000099 -0.000083 0.000071 df C 28.783155 29.953030 18.770913 -0.000081 -0.000034 0.000165 df C 23.739662 20.000645 23.558214 -0.000160 0.000271 -0.000055 df C 30.752890 19.693253 21.681525 0.000183 0.000980 0.000573 df C 26.657488 9.371882 21.705040 -0.000194 -0.000780 0.000161 df C 27.177900 8.892287 5.668659 0.000043 -0.000009 0.000004 df C 30.413599 19.144322 5.331783 0.000044 -0.000038 0.000011 df C 22.837024 14.829430 4.145132 0.000036 -0.000009 -0.000024 df C 18.130521 3.920166 7.531949 0.000182 0.000056 0.000082 df C 23.721236 4.097559 18.078762 0.000056 -0.000010 0.000057 df C 21.625347 13.595256 23.282767 -0.000217 -0.000011 -0.000027 df H 5.242714 15.357973 4.362651 0.000053 -0.000026 0.000008 df H 8.028941 17.306731 4.395920 -0.000008 0.000082 0.000055 df H 5.125793 18.503690 5.650194 -0.000050 -0.000035 0.000001 df H 12.447286 8.782728 2.910506 -0.000014 -0.000002 -0.000008 df H 15.613270 8.188163 3.993688 -0.000005 -0.000003 0.000029 df H 14.451829 11.356980 3.865200 -0.000025 0.000005 -0.000006 df H 10.235712 16.531651 22.232530 -0.000005 0.000011 -0.000013 df H 7.256721 15.136491 23.080070 -0.000013 -0.000000 -0.000003 df H 7.412129 18.393400 22.112523 0.000002 0.000001 -0.000006 df H 14.945846 5.976823 20.636682 -0.000001 0.000026 0.000000 df H 11.788475 6.639192 21.695403 0.000001 0.000004 -0.000004 df H 14.175796 9.054715 21.832247 0.000001 0.000022 0.000023 df H 3.746706 21.938143 20.105338 0.000011 -0.000051 0.000012 df H 4.501605 19.904254 17.487796 -0.000006 -0.000020 -0.000012 df H 2.210205 22.388803 17.117251 -0.000009 -0.000022 0.000038 df H 4.616347 27.555622 8.228695 -0.000020 -0.000013 0.000023 df H 6.286507 26.876630 5.355813 -0.000020 -0.000025 0.000002 df H 7.992912 27.902377 8.115585 -0.000009 -0.000022 -0.000022 df H 13.199649 16.501239 5.451939 -0.000004 0.000002 -0.000006 df H 15.673343 16.912195 3.177623 -0.000001 0.000006 -0.000019 df H 12.462295 17.618991 2.319443 -0.000021 -0.000015 0.000006 df H 15.895525 25.167761 20.644229 0.000030 -0.000014 0.000008 df H 17.232537 23.367641 23.170285 0.000025 0.000013 -0.000008 df H 14.414607 25.186250 23.713237 -0.000016 0.000022 -0.000025 df H 11.648146 28.092745 21.281806 0.000017 0.000021 0.000000 df H 8.773371 28.979811 19.734674 0.000008 0.000013 0.000010 df H 10.889931 31.380807 20.879877 -0.000052 0.000019 -0.000034 df H 20.574960 31.385491 22.813176 -0.000011 -0.000011 -0.000000 df H 23.478763 29.763747 22.114339 0.000020 0.000013 -0.000017 df H 20.589859 28.021624 22.328575 0.000023 0.000001 -0.000006 df H 22.600299 32.065576 4.243184 0.000003 0.000022 0.000001 df H 22.421353 28.680612 4.304181 0.000005 -0.000020 -0.000031 df H 25.247328 30.233096 5.309874 -0.000013 -0.000003 -0.000015 df H 11.319735 27.173646 3.875429 -0.000000 -0.000030 -0.000001 df H 14.644607 26.602602 3.783858 0.000020 0.000029 -0.000014 df H 13.438728 29.665364 2.943914 -0.000044 0.000003 -0.000007 df H 21.711383 24.889616 2.497769 -0.000050 0.000006 -0.000041 df H 20.130457 24.825063 5.524778 -0.000024 -0.000024 -0.000011 df H 19.546108 22.394508 3.250371 -0.000024 0.000023 -0.000028 df H 29.499387 30.109743 6.583838 0.000010 0.000031 -0.000003 df H 30.921401 30.890925 9.554751 -0.000021 0.000019 0.000002 df H 27.553457 30.527002 9.352184 0.000011 -0.000005 0.000009 df H 26.985324 30.538021 17.926694 0.000042 -0.000012 -0.000002 df H 30.339286 31.068700 17.973714 -0.000025 0.000014 -0.000101 df H 28.729354 30.206137 20.828524 0.000119 0.000023 0.000003 df H 22.157552 19.110350 24.555833 -0.000068 -0.000042 -0.000037 df H 25.079963 20.775444 24.936973 0.000063 -0.000040 -0.000010 df H 24.667012 18.612003 22.334667 0.000007 -0.000066 -0.000011 df H 31.199911 21.715229 21.598790 0.000119 -0.000249 -0.000243 df H 32.288066 18.663254 22.621373 -0.000092 -0.000101 -0.000032 df H 28.979052 19.399615 22.698510 -0.000020 -0.000256 -0.000041 df H 24.772600 8.509392 21.739812 -0.000020 0.000332 -0.000036 df H 26.699705 11.009052 22.966784 0.000089 0.000037 0.000017 df H 28.091585 7.999732 22.308662 0.000075 0.000216 -0.000010 df H 26.122043 7.110089 5.743720 0.000002 0.000025 0.000000 df H 28.987677 8.606859 4.697622 -0.000026 -0.000026 0.000010 df H 26.054154 10.320776 4.683482 -0.000029 0.000007 -0.000002 df H 30.783272 21.181584 5.220468 -0.000006 0.000010 0.000000 df H 28.505180 18.749176 4.636379 -0.000025 0.000028 -0.000007 df H 31.814727 18.106196 4.207828 -0.000024 -0.000003 -0.000005 df H 24.069657 14.875684 5.811111 -0.000007 0.000008 0.000005 df H 22.623008 16.749036 3.394266 -0.000009 0.000005 0.000007 df H 23.632604 13.586469 2.687674 -0.000030 0.000016 -0.000011 df H 16.385158 4.797857 8.218777 0.000001 -0.000013 0.000005 df H 18.294927 1.988342 8.266075 0.000045 -0.000016 -0.000012 df H 18.147831 3.879581 5.459118 -0.000021 0.000021 -0.000008 df H 25.104743 5.494253 17.426129 0.000051 0.000018 -0.000061 df H 24.046376 2.280986 17.135238 0.000050 0.000051 -0.000022 df H 23.852152 3.850321 20.133266 0.000016 0.000026 0.000000 df H 23.268482 14.054953 22.111452 0.000064 -0.000032 -0.000008 df H 22.038765 11.984720 24.519978 0.000052 -0.000014 -0.000028 df H 21.092269 15.227058 24.439948 0.000043 0.000029 -0.000017 df binding energy -20.8197803Ha -566.53529eV -13064.870kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1685228Ha Electrostatic = 5.1056792Ha Exchange-correlation = 7.3376663Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005253Ha ===================== Total DFT-D energy = -18979.0021904Ha Total Energy Binding E Time Iter Ef -18979.002190Ha -20.8197803Ha 60.1m 14 Df binding energy extrapolated to T=0K -20.8197803 Ha -566.53529 eV Evaluating last optimization step: Predicted energy change = -0.233E-04 Ha Actual energy change = -0.340E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.220189 10.371345 9.416463 2 S 7.171758 11.246400 11.408347 3 Au 8.875359 11.037602 4.610668 4 S 7.585586 11.089681 2.530004 5 Au 9.613138 12.816427 6.946114 6 Au 11.663295 14.104808 8.528943 7 Au 7.329318 13.477304 5.367494 8 Au 7.705174 8.220000 6.932699 9 Au 5.558739 9.400295 8.408955 10 Au 8.275838 5.857434 5.423948 11 Au 12.333750 11.850044 7.122075 12 Au 14.160759 10.547702 8.649886 13 Au 11.814454 14.093781 5.675845 14 Au 14.399536 10.472105 5.803753 15 Au 7.187243 11.084187 6.876872 16 S 4.003951 8.227468 9.818533 17 S 16.297644 9.631271 4.578250 18 Au 12.599606 8.722971 7.127438 19 Au 10.948460 10.968693 9.485225 20 S 11.864652 11.965557 11.491286 21 Au 11.633503 10.439370 4.774073 22 S 12.486776 11.509065 2.748487 23 Au 12.589989 6.293787 8.571717 24 S 11.653575 16.198309 4.507180 25 S 11.105668 16.109589 9.720530 26 Au 10.446272 6.830774 6.932763 27 S 14.509610 5.435013 9.750601 28 Au 12.816944 6.243453 5.730057 29 S 14.741544 5.196336 4.732522 30 S 16.178033 9.816608 9.741152 31 Au 8.327525 5.774453 8.257066 32 S 6.648125 4.383716 9.275665 33 S 6.740752 4.730180 3.944455 34 S 7.057894 15.411758 3.953218 35 Au 10.002016 8.263827 9.377722 36 S 9.986293 6.779193 11.296803 37 Au 9.727015 8.354325 4.661761 38 S 10.412243 7.219624 2.609082 39 Au 7.104199 13.461034 8.170110 40 Au 5.520042 9.406282 5.567807 41 S 3.680689 8.238481 4.541143 42 S 6.498691 15.662253 8.954939 43 Au 5.356876 6.324672 9.532918 44 Au 5.221964 6.500699 4.219318 45 Au 8.799909 15.851433 9.377919 46 Au 9.352864 15.789027 4.275719 47 Au 15.293408 7.650207 9.818355 48 Au 15.479502 7.432642 4.630394 49 Au 10.748364 5.200149 3.763850 50 S 11.079818 3.001572 4.536675 51 Au 10.904799 3.055984 6.863534 52 Au 10.560110 4.825024 10.123643 53 S 10.836040 2.690075 9.172768 54 Au 13.945166 12.889042 3.979221 55 S 15.786646 14.014251 4.931768 56 Au 15.486459 13.943615 7.255982 57 Au 13.689999 12.957249 10.403489 58 S 15.588299 14.079248 9.593527 59 Au 5.605238 11.716657 3.636059 60 S 3.498986 12.421307 4.424649 61 Au 3.640273 12.497079 6.761068 62 Au 5.365531 11.983567 10.097200 63 S 3.394902 12.766297 9.070351 64 Au 9.997662 9.927666 7.058241 65 C 3.330956 8.895003 2.861212 66 C 7.374220 4.966541 2.234927 67 C 4.342117 8.729807 11.554297 68 C 7.127641 3.929846 10.990830 69 C 2.104609 11.551075 9.550138 70 C 3.374214 14.185418 3.929806 71 C 7.332682 9.338586 2.039791 72 C 8.181357 12.723781 11.817753 73 C 5.693970 15.604557 10.604994 74 C 11.343674 15.780824 11.513720 75 C 12.266793 16.060266 2.779772 76 C 6.979506 14.826733 2.211965 77 C 11.100930 12.532590 2.125788 78 C 15.545731 15.798233 4.571017 79 C 15.231390 15.850461 9.933140 80 C 12.562488 10.583886 12.466470 81 C 16.273729 10.421221 11.473369 82 C 14.106535 4.959386 11.485812 83 C 14.381925 4.705596 2.999725 84 C 16.094184 10.130739 2.821458 85 C 12.084833 7.847397 2.193509 86 C 9.594258 2.074462 3.985736 87 C 12.552737 2.168335 9.566869 88 C 11.443641 7.194299 12.320710 89 H 2.774325 8.127089 2.308616 90 H 4.248733 9.158328 2.326221 91 H 2.712453 9.791731 2.989954 92 H 6.586820 4.647620 1.540174 93 H 8.262187 4.332989 2.113368 94 H 7.647578 6.009855 2.045376 95 H 5.416506 8.748173 11.764948 96 H 3.840091 8.009886 12.213447 97 H 3.922330 9.733368 11.701443 98 H 7.909001 3.162799 10.920462 99 H 6.238192 3.513309 11.480713 100 H 7.501508 4.791549 11.553127 101 H 1.982671 11.609166 10.639287 102 H 2.382147 10.532878 9.254143 103 H 1.169590 11.847644 9.058059 104 H 2.442865 14.581807 4.354438 105 H 3.326676 14.222500 2.834174 106 H 4.229667 14.765302 4.294583 107 H 6.984954 8.732079 2.885042 108 H 8.293976 8.949548 1.681526 109 H 6.594763 9.323569 1.227397 110 H 8.411549 13.318206 10.924456 111 H 9.119066 12.365623 12.261187 112 H 7.627881 13.327989 12.548505 113 H 6.163933 14.866040 11.261847 114 H 4.642668 15.335455 10.443139 115 H 5.762703 16.606008 11.049155 116 H 10.887800 16.608487 12.072213 117 H 12.424426 15.750297 11.702404 118 H 10.895684 14.828405 11.815773 119 H 11.959563 16.968372 2.245396 120 H 11.864869 15.177126 2.277674 121 H 13.360311 15.998665 2.809864 122 H 5.990146 14.379674 2.050789 123 H 7.749592 14.077491 2.002331 124 H 7.111469 15.698235 1.557852 125 H 11.489169 13.171017 1.321762 126 H 10.652579 13.136857 2.923587 127 H 10.343355 11.850663 1.720022 128 H 15.610403 15.933390 3.484017 129 H 16.362901 16.346773 5.056157 130 H 14.580662 16.154194 4.948963 131 H 14.280019 16.160025 9.486398 132 H 16.054859 16.440848 9.511280 133 H 15.202919 15.984399 11.021980 134 H 11.725272 10.112762 12.994387 135 H 13.271745 10.993891 13.196078 136 H 13.053221 9.849048 11.818997 137 H 16.510282 11.491204 11.429588 138 H 17.086108 9.876169 11.970715 139 H 15.335054 10.265834 12.011534 140 H 13.109095 4.502977 11.504213 141 H 14.128875 5.825739 12.153499 142 H 14.865427 4.233276 11.805235 143 H 13.823190 3.762497 3.039446 144 H 15.339618 4.554554 2.485874 145 H 13.787265 5.461520 2.478392 146 H 16.289806 11.208812 2.762553 147 H 15.084291 9.921637 2.453466 148 H 16.835628 9.581386 2.226687 149 H 12.737114 7.871873 3.075108 150 H 11.971580 8.863208 1.796168 151 H 12.505835 7.189650 1.422256 152 H 8.670652 2.538917 4.349189 153 H 9.681258 1.052185 4.374218 154 H 9.603419 2.052986 2.888841 155 H 13.284858 2.907433 9.221510 156 H 12.724794 1.207046 9.067577 157 H 12.622015 2.037502 10.654065 158 H 12.313150 7.437561 11.700877 159 H 11.662412 6.342041 12.975414 160 H 11.161548 8.057812 12.933063 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.238E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.103168 Norm of Displacement of Cartesian Coordinates: 0.108451 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 134 -18979.0021904 -0.0000340 0.000538 0.022915 Step 134 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.340449E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.537878E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.229148E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601614Ha -20.4192037Ha 1.49E-02 60.2m 1 Ef -18978.594500Ha -20.4120897Ha 1.16E-02 60.2m 2 Ef -18978.602496Ha -20.4200863Ha 2.53E-03 60.2m 3 Ef -18978.601797Ha -20.4193867Ha 1.23E-03 60.2m 4 Ef -18978.601692Ha -20.4192817Ha 8.55E-04 60.2m 5 Ef -18978.601652Ha -20.4192424Ha 5.88E-04 60.3m 6 Ef -18978.601648Ha -20.4192384Ha 8.95E-05 60.3m 7 Ef -18978.601668Ha -20.4192576Ha 3.93E-05 60.3m 8 Ef -18978.601672Ha -20.4192618Ha 1.80E-05 60.3m 9 Ef -18978.601673Ha -20.4192631Ha 1.09E-05 60.3m 10 Ef -18978.601674Ha -20.4192644Ha 5.76E-06 60.4m 11 Ef -18978.601676Ha -20.4192656Ha 2.17E-06 60.4m 12 Ef -18978.601676Ha -20.4192662Ha 9.36E-07 60.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17184Ha -4.676eV Energy of Lowest Unoccupied Molecular Orbital: -0.12063Ha -3.282eV 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 15.537821 19.593652 17.796606 -0.000352 0.000042 0.000325 df S 13.554007 21.248718 21.558743 0.000028 -0.000259 -0.000302 df Au 16.776872 20.859695 8.713918 0.000110 -0.000250 -0.000001 df S 14.337323 20.958708 4.780984 0.000059 0.000156 -0.000325 df Au 18.163534 24.220305 13.120076 0.000322 -0.000038 -0.000356 df Au 22.036652 26.651575 16.118835 0.003696 0.002079 0.002793 df Au 13.846967 25.468655 10.141743 -0.000396 0.002867 0.000214 df Au 14.564155 15.530811 13.101223 -0.001071 0.000503 0.001044 df Au 10.510455 17.767452 15.889730 -0.002767 -0.002252 -0.000081 df Au 15.635846 11.067926 10.248390 -0.002898 -0.002328 -0.000055 df Au 23.305770 22.392701 13.456756 -0.002403 0.001184 -0.000114 df Au 26.755429 19.930668 16.348332 -0.000426 0.000350 -0.000237 df Au 22.326415 26.634373 10.726048 0.000592 -0.002896 -0.000099 df Au 27.212729 19.788881 10.966619 0.000716 -0.000293 -0.000138 df Au 13.587043 20.946992 12.997914 -0.000646 -0.000515 0.001295 df S 7.565236 15.551210 18.548952 0.000029 0.000153 0.000293 df S 30.805703 18.199295 8.661943 0.000296 -0.000377 -0.000474 df Au 23.810943 16.479208 13.465066 -0.000610 -0.000987 0.001998 df Au 20.695046 20.721963 17.927684 -0.001821 0.001707 -0.000297 df S 22.425345 22.604143 21.720076 0.001047 -0.000770 0.000106 df Au 21.988440 19.724250 9.020858 0.000112 0.000059 -0.000293 df S 23.599107 21.746348 5.191372 -0.000128 0.000063 -0.000056 df Au 23.782458 11.889907 16.198090 0.000579 -0.000759 -0.000065 df S 22.025657 30.611357 8.514956 -0.000430 -0.000021 -0.000076 df S 20.984565 30.441261 18.370092 -0.002129 0.000170 -0.001532 df Au 19.736413 12.900943 13.097107 0.000528 0.000173 0.000910 df S 27.408569 10.265192 18.428590 -0.000102 0.000501 -0.000407 df Au 24.216833 11.795008 10.827659 -0.001275 0.000206 -0.000255 df S 27.855187 9.821250 8.936070 0.000298 -0.000235 -0.000485 df S 30.570304 18.549970 18.408754 -0.000272 -0.000103 0.000015 df Au 15.735220 10.909985 15.604877 0.002893 0.002271 -0.000427 df S 12.560181 8.285096 17.528585 0.000272 -0.000080 0.000364 df S 12.736305 8.937787 7.451814 0.000121 0.000112 0.000128 df S 13.341180 29.125972 7.475168 0.000512 -0.000179 0.000068 df Au 18.902275 15.610877 17.719964 -0.002697 0.000246 -0.000060 df S 18.868292 12.805868 21.346450 0.001809 -0.000374 -0.000243 df Au 18.380613 15.787508 8.811228 0.000276 0.000057 -0.000372 df S 19.673361 13.640482 4.931740 0.000102 0.000174 0.000121 df Au 13.429303 25.435982 15.439768 0.000695 -0.003178 -0.000175 df Au 10.437773 17.776820 10.520099 0.003033 0.002266 0.000106 df S 6.958912 15.572478 8.579446 0.000067 0.000119 0.000170 df S 12.278557 29.595092 16.921996 0.000109 -0.000410 -0.000163 df Au 10.120535 11.953814 18.012375 -0.000137 -0.000019 -0.000292 df Au 9.869012 12.286028 7.971279 -0.000325 -0.000244 -0.000302 df Au 16.627573 29.952356 17.722315 -0.000221 0.000390 0.000352 df Au 17.677926 29.838141 8.081584 -0.000070 0.000183 0.000028 df Au 28.900286 14.450557 18.557538 -0.000008 -0.000400 -0.000147 df Au 29.255878 14.045501 8.751956 -0.000288 0.000397 0.000837 df Au 20.310240 9.823798 7.112705 -0.000117 -0.000137 0.000107 df S 20.936336 5.669713 8.572227 -0.000039 -0.000218 0.000103 df Au 20.608113 5.772681 12.969667 0.000010 0.000138 -0.000110 df Au 19.951445 9.111743 19.133868 0.000012 0.000066 0.000213 df S 20.478484 5.079416 17.334153 -0.000102 0.000006 -0.000137 df Au 26.352550 24.354325 7.519474 0.000001 0.000100 -0.000044 df S 29.831460 26.479631 9.320580 0.000058 -0.000196 -0.000072 df Au 29.260484 26.352540 13.711840 -0.000145 0.000300 -0.000020 df Au 25.868779 24.483550 19.663077 0.000214 -0.000396 0.000181 df S 29.449333 26.612793 18.128730 -0.000002 0.000040 -0.000118 df Au 10.594567 22.142735 6.869881 -0.000050 -0.000185 0.000043 df S 6.614476 23.473039 8.362503 -0.000129 0.000015 -0.000081 df Au 6.882169 23.616921 12.777205 0.000046 0.000075 0.000175 df Au 10.142140 22.645189 19.080944 -0.000080 0.000151 0.000031 df S 6.419889 24.128616 17.140215 0.000071 -0.000091 -0.000036 df Au 18.898871 18.757995 13.339704 0.003266 0.000492 -0.004197 df C 6.295999 16.812174 5.404793 -0.000033 -0.000015 -0.000163 df C 13.933583 9.383993 4.221375 0.000030 0.000004 0.000012 df C 8.198478 16.497851 21.830431 -0.000019 -0.000035 -0.000035 df C 13.462692 7.426705 20.770188 0.000010 -0.000037 -0.000073 df C 3.978812 21.834936 18.048249 -0.000002 0.000046 -0.000014 df C 6.375707 26.806591 7.427562 -0.000080 0.000002 -0.000038 df C 13.859794 17.649961 3.852834 0.000017 -0.000087 0.000032 df C 15.463267 24.039509 22.333691 -0.000042 -0.000057 0.000077 df C 10.758112 29.487095 20.040477 -0.000005 -0.000015 0.000023 df C 21.435503 29.820713 21.758628 -0.000006 -0.000033 0.000027 df C 23.180647 30.343728 5.249743 -0.000136 -0.000032 0.000090 df C 13.190073 28.025796 4.182767 -0.000015 0.000019 0.000062 df C 20.978987 23.678710 4.014582 0.000188 -0.000060 0.000130 df C 29.379616 29.850283 8.633479 -0.000117 -0.000092 0.000039 df C 28.767779 29.958371 18.770594 -0.000012 -0.000019 0.000215 df C 23.755434 19.996351 23.559410 -0.000237 0.000240 -0.000069 df C 30.753437 19.689415 21.682845 0.000039 0.000977 0.000524 df C 26.652812 9.379044 21.713092 -0.000099 -0.000666 0.000274 df C 27.176972 8.902182 5.659230 0.000155 -0.000000 0.000016 df C 30.428202 19.146579 5.341705 -0.000012 -0.000032 -0.000047 df C 22.832890 14.827307 4.143746 -0.000019 -0.000004 0.000001 df C 18.128489 3.918977 7.532018 0.000235 0.000128 0.000132 df C 23.723290 4.098792 18.082994 0.000118 0.000041 0.000109 df C 21.621399 13.596891 23.279994 -0.000169 -0.000023 -0.000025 df H 5.234013 15.364260 4.366234 0.000062 -0.000037 0.000001 df H 8.029788 17.299893 4.388142 -0.000015 0.000091 0.000061 df H 5.135776 18.512529 5.648713 -0.000062 -0.000046 0.000010 df H 12.445293 8.781716 2.908646 -0.000016 -0.000008 -0.000007 df H 15.611118 8.186137 3.991407 -0.000009 -0.000001 0.000022 df H 14.450803 11.355369 3.863107 -0.000026 -0.000001 -0.000003 df H 10.227968 16.531130 22.233050 0.000001 0.000017 -0.000001 df H 7.246264 15.137383 23.073342 -0.000015 0.000002 -0.000004 df H 7.406030 18.394688 22.108413 0.000005 0.000002 0.000001 df H 14.937624 5.975310 20.638716 0.000002 0.000010 0.000004 df H 11.780187 6.641709 21.694793 -0.000008 0.000003 0.000007 df H 14.170211 9.054268 21.833361 -0.000001 0.000017 0.000023 df H 3.749797 21.945000 20.106558 0.000025 -0.000057 0.000007 df H 4.501210 19.910299 17.488608 0.000005 -0.000034 -0.000013 df H 2.212126 22.397366 17.119082 -0.000012 -0.000017 0.000032 df H 4.615015 27.553697 8.230175 -0.000008 -0.000021 0.000029 df H 6.286054 26.876893 5.357143 -0.000009 -0.000022 0.000007 df H 7.991185 27.903895 8.117254 -0.000000 -0.000012 -0.000015 df H 13.204095 16.502834 5.449945 -0.000001 0.000009 -0.000007 df H 15.676270 16.915960 3.174213 0.000004 0.000012 -0.000021 df H 12.464294 17.622128 2.318550 -0.000031 -0.000009 0.000011 df H 15.899036 25.162975 20.645877 0.000033 -0.000005 0.000003 df H 17.234780 23.361517 23.171709 0.000022 0.000015 -0.000023 df H 14.417571 25.181678 23.714446 -0.000016 0.000031 -0.000036 df H 11.646600 28.092103 21.282221 0.000024 0.000022 0.000008 df H 8.771454 28.978245 19.735052 0.000006 0.000006 0.000009 df H 10.888243 31.379970 20.878801 -0.000043 0.000019 -0.000043 df H 20.575937 31.385943 22.813891 0.000003 0.000005 -0.000004 df H 23.477904 29.761762 22.114296 0.000013 0.000021 -0.000016 df H 20.587970 28.021682 22.330421 0.000029 0.000003 -0.000012 df H 22.602449 32.059429 4.237917 0.000016 0.000030 -0.000002 df H 22.416916 28.674937 4.304413 0.000017 0.000008 -0.000008 df H 25.247075 30.223535 5.304474 0.000016 -0.000000 -0.000021 df H 11.315480 27.193118 3.875155 -0.000002 -0.000027 -0.000005 df H 14.636947 26.601510 3.786503 0.000009 0.000026 -0.000007 df H 13.451036 29.672741 2.949414 -0.000035 0.000003 -0.000014 df H 21.710650 24.881456 2.491302 -0.000041 0.000003 -0.000027 df H 20.134533 24.824215 5.521160 -0.000028 -0.000007 0.000003 df H 19.545510 22.388863 3.253302 -0.000032 0.000014 -0.000024 df H 29.505187 30.102850 6.579204 0.000021 0.000035 0.000005 df H 30.923089 30.887016 9.551410 -0.000023 0.000021 0.000020 df H 27.555305 30.525369 9.343971 0.000010 -0.000003 0.000015 df H 26.969520 30.540224 17.924933 0.000026 -0.000006 -0.000003 df H 30.322387 31.077313 17.975043 -0.000042 0.000021 -0.000117 df H 28.711268 30.210284 20.828210 0.000092 0.000003 -0.000009 df H 22.180467 19.102563 24.564769 -0.000028 -0.000053 -0.000043 df H 25.099898 20.775138 24.931851 0.000089 -0.000032 -0.000021 df H 24.681811 18.609576 22.333061 0.000053 -0.000028 0.000001 df H 31.197508 21.712164 21.602289 0.000140 -0.000258 -0.000240 df H 32.291550 18.660789 22.619738 -0.000074 -0.000117 -0.000004 df H 28.982248 19.391667 22.703053 0.000037 -0.000290 0.000003 df H 24.766561 8.519151 21.753895 -0.000088 0.000351 -0.000066 df H 26.700328 11.020261 22.969595 0.000122 0.000050 0.000070 df H 28.086602 8.007244 22.318129 0.000092 0.000249 -0.000004 df H 26.118030 7.121579 5.729246 -0.000038 0.000042 -0.000006 df H 28.987037 8.616644 4.688899 -0.000031 -0.000012 0.000018 df H 26.055599 10.334213 4.676515 -0.000062 -0.000010 -0.000001 df H 30.799100 21.183792 5.233262 -0.000006 0.000014 0.000000 df H 28.520899 18.752934 4.642523 -0.000009 0.000028 0.000005 df H 31.830923 18.108829 4.219379 -0.000026 -0.000005 -0.000006 df H 24.068044 14.871023 5.807919 0.000004 -0.000002 -0.000001 df H 22.618527 16.747996 3.395875 -0.000004 0.000003 0.000014 df H 23.626244 13.586355 2.683285 -0.000016 0.000016 -0.000019 df H 16.383223 4.797471 8.218007 0.000002 -0.000026 -0.000010 df H 18.291669 1.987205 8.266674 0.000035 -0.000025 -0.000019 df H 18.146004 3.877303 5.459135 -0.000019 0.000011 -0.000025 df H 25.105129 5.497500 17.431565 0.000023 0.000007 -0.000040 df H 24.051746 2.282271 17.140400 0.000036 0.000035 -0.000037 df H 23.852145 3.852781 20.137747 0.000013 0.000041 -0.000003 df H 23.263579 14.057796 22.107930 0.000051 -0.000018 0.000003 df H 22.037896 11.989622 24.520436 0.000074 -0.000007 -0.000036 df H 21.085041 15.230031 24.433670 0.000032 0.000029 -0.000045 df binding energy -20.8198151Ha -566.53624eV -13064.892kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1691572Ha Electrostatic = 5.1065067Ha Exchange-correlation = 7.3374620Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005490Ha ===================== Total DFT-D energy = -18979.0022252Ha Total Energy Binding E Time Iter Ef -18979.002225Ha -20.8198151Ha 60.5m 14 Df binding energy extrapolated to T=0K -20.8198151 Ha -566.53624 eV Evaluating last optimization step: Predicted energy change = -0.238E-04 Ha Actual energy change = -0.348E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.222261 10.368514 9.417559 2 S 7.172472 11.244337 11.408396 3 Au 8.877938 11.038475 4.611207 4 S 7.586984 11.090870 2.529988 5 Au 9.611729 12.816834 6.942845 6 Au 11.661294 14.103406 8.529720 7 Au 7.327499 13.477432 5.366779 8 Au 7.707019 8.218551 6.932869 9 Au 5.561893 9.402131 8.408483 10 Au 8.274134 5.856894 5.423215 11 Au 12.332882 11.849707 7.121009 12 Au 14.158363 10.546855 8.651164 13 Au 11.814630 14.094303 5.675980 14 Au 14.400356 10.471825 5.803285 15 Au 7.189954 11.084671 6.878200 16 S 4.003350 8.229346 9.815683 17 S 16.301676 9.630652 4.583703 18 Au 12.600208 8.720421 7.125406 19 Au 10.951347 10.965591 9.486922 20 S 11.866982 11.961597 11.493769 21 Au 11.635781 10.437624 4.773633 22 S 12.488110 11.507672 2.747156 23 Au 12.585135 6.291868 8.571660 24 S 11.655476 16.198833 4.505921 25 S 11.104554 16.108821 9.721034 26 Au 10.444060 6.826885 6.930691 27 S 14.503990 5.432106 9.751990 28 Au 12.814996 6.241649 5.729750 29 S 14.740330 5.197182 4.728764 30 S 16.177108 9.816221 9.741493 31 Au 8.326720 5.773316 8.257745 32 S 6.646561 4.384284 9.275728 33 S 6.739762 4.729673 3.943330 34 S 7.059848 15.412801 3.955689 35 Au 10.002653 8.260920 9.377001 36 S 9.984670 6.776573 11.296055 37 Au 9.726601 8.354390 4.662701 38 S 10.410694 7.218232 2.609764 39 Au 7.106481 13.460142 8.170373 40 Au 5.523432 9.407088 5.566997 41 S 3.682498 8.240600 4.540047 42 S 6.497533 15.661048 8.954735 43 Au 5.355556 6.325686 9.531738 44 Au 5.222456 6.501486 4.218219 45 Au 8.798933 15.850104 9.378245 46 Au 9.354756 15.789664 4.276590 47 Au 15.293373 7.646906 9.820226 48 Au 15.481544 7.432559 4.631336 49 Au 10.747716 5.198530 3.763881 50 S 11.079032 3.000283 4.536227 51 Au 10.905344 3.054771 6.863252 52 Au 10.557850 4.821727 10.125207 53 S 10.836747 2.687911 9.172839 54 Au 13.945169 12.887754 3.979134 55 S 15.786129 14.012417 4.932239 56 Au 15.483981 13.945164 7.255993 57 Au 13.689168 12.956136 10.405252 58 S 15.583916 14.082884 9.593311 59 Au 5.606403 11.717431 3.635384 60 S 3.500230 12.421398 4.425246 61 Au 3.641887 12.497536 6.761406 62 Au 5.366989 11.983318 10.097201 63 S 3.397259 12.768314 9.070211 64 Au 10.000852 9.926303 7.059067 65 C 3.331699 8.896620 2.860093 66 C 7.373335 4.965795 2.233856 67 C 4.338448 8.730287 11.552166 68 C 7.124150 3.930043 10.991110 69 C 2.105497 11.554551 9.550722 70 C 3.373879 14.185437 3.930497 71 C 7.334287 9.339957 2.038832 72 C 8.182808 12.721160 11.818480 73 C 5.692948 15.603899 10.604964 74 C 11.343180 15.780442 11.514170 75 C 12.266670 16.057209 2.778044 76 C 6.979886 14.830613 2.213425 77 C 11.101602 12.530234 2.124425 78 C 15.547023 15.796090 4.568640 79 C 15.223253 15.853287 9.932970 80 C 12.570834 10.581613 12.467103 81 C 16.274018 10.419189 11.474067 82 C 14.104061 4.963176 11.490073 83 C 14.381434 4.710832 2.994736 84 C 16.101911 10.131933 2.826709 85 C 12.082645 7.846273 2.192776 86 C 9.593183 2.073833 3.985772 87 C 12.553824 2.168987 9.569109 88 C 11.441551 7.195165 12.319242 89 H 2.769720 8.130416 2.310511 90 H 4.249181 9.154709 2.322105 91 H 2.717736 9.796409 2.989170 92 H 6.585765 4.647084 1.539189 93 H 8.261048 4.331917 2.112162 94 H 7.647036 6.009003 2.044268 95 H 5.412408 8.747897 11.765224 96 H 3.834558 8.010358 12.209887 97 H 3.919102 9.734049 11.699268 98 H 7.904650 3.161998 10.921538 99 H 6.233806 3.514641 11.480390 100 H 7.498553 4.791312 11.553717 101 H 1.984307 11.612794 10.639932 102 H 2.381938 10.536076 9.254573 103 H 1.170607 11.852176 9.059028 104 H 2.442161 14.580789 4.355221 105 H 3.326437 14.222639 2.834878 106 H 4.228753 14.766105 4.295466 107 H 6.987306 8.732924 2.883987 108 H 8.295525 8.951540 1.679721 109 H 6.595820 9.325228 1.226924 110 H 8.413408 13.315673 10.925327 111 H 9.120253 12.362383 12.261940 112 H 7.629450 13.325570 12.549144 113 H 6.163115 14.865700 11.262066 114 H 4.641654 15.334627 10.443340 115 H 5.761810 16.605565 11.048586 116 H 10.888317 16.608726 12.072591 117 H 12.423972 15.749246 11.702382 118 H 10.894685 14.828436 11.816750 119 H 11.960701 16.965119 2.242609 120 H 11.862521 15.174123 2.277797 121 H 13.360177 15.993606 2.807007 122 H 5.987894 14.389978 2.050644 123 H 7.745539 14.076913 2.003731 124 H 7.117981 15.702138 1.560763 125 H 11.488781 13.166700 1.318340 126 H 10.654736 13.136409 2.921672 127 H 10.343038 11.847676 1.721573 128 H 15.613473 15.929742 3.481565 129 H 16.363794 16.344705 5.054388 130 H 14.581640 16.153330 4.944617 131 H 14.271655 16.161190 9.485466 132 H 16.045916 16.445406 9.511983 133 H 15.193349 15.986594 11.021814 134 H 11.737398 10.108641 12.999116 135 H 13.282294 10.993730 13.193367 136 H 13.061052 9.847763 11.818147 137 H 16.509010 11.489583 11.431439 138 H 17.087952 9.874864 11.969850 139 H 15.336745 10.261628 12.013938 140 H 13.105900 4.508141 11.511666 141 H 14.129205 5.831671 12.154986 142 H 14.862790 4.237251 11.810245 143 H 13.821066 3.768577 3.031786 144 H 15.339280 4.559732 2.481258 145 H 13.788029 5.468630 2.474705 146 H 16.298182 11.209980 2.769323 147 H 15.092610 9.923625 2.456717 148 H 16.844199 9.582779 2.232799 149 H 12.736260 7.869407 3.073419 150 H 11.969209 8.862658 1.797019 151 H 12.502470 7.189589 1.419933 152 H 8.669628 2.538713 4.348782 153 H 9.679534 1.051584 4.374536 154 H 9.602452 2.051780 2.888850 155 H 13.285062 2.909152 9.224387 156 H 12.727636 1.207726 9.070309 157 H 12.622011 2.038804 10.656437 158 H 12.310556 7.439066 11.699013 159 H 11.661952 6.344635 12.975656 160 H 11.157723 8.059385 12.929742 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.242E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.107898 Norm of Displacement of Cartesian Coordinates: 0.117601 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 135 -18979.0022252 -0.0000348 0.000385 0.026270 Step 135 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.347803E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.384581E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.262704E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601574Ha -20.4191637Ha 1.49E-02 60.6m 1 Ef -18978.594493Ha -20.4120834Ha 1.16E-02 60.6m 2 Ef -18978.602491Ha -20.4200812Ha 2.53E-03 60.6m 3 Ef -18978.601793Ha -20.4193826Ha 1.23E-03 60.6m 4 Ef -18978.601688Ha -20.4192777Ha 8.55E-04 60.6m 5 Ef -18978.601648Ha -20.4192384Ha 5.88E-04 60.7m 6 Ef -18978.601644Ha -20.4192344Ha 8.96E-05 60.7m 7 Ef -18978.601664Ha -20.4192537Ha 3.93E-05 60.7m 8 Ef -18978.601668Ha -20.4192579Ha 1.80E-05 60.7m 9 Ef -18978.601669Ha -20.4192591Ha 1.09E-05 60.7m 10 Ef -18978.601671Ha -20.4192605Ha 5.84E-06 60.8m 11 Ef -18978.601672Ha -20.4192617Ha 2.19E-06 60.8m 12 Ef -18978.601672Ha -20.4192622Ha 9.41E-07 60.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17183Ha -4.676eV Energy of Lowest Unoccupied Molecular Orbital: -0.12069Ha -3.284eV 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 15.542661 19.588999 17.798522 -0.000303 -0.000052 0.000281 df S 13.558518 21.249094 21.559543 -0.000003 -0.000259 -0.000242 df Au 16.781078 20.861245 8.715393 0.000202 -0.000249 0.000057 df S 14.339049 20.960867 4.782328 -0.000027 0.000160 -0.000302 df Au 18.160293 24.221023 13.113537 0.000039 -0.000016 -0.000438 df Au 22.032089 26.649209 16.118905 0.003672 0.002186 0.002854 df Au 13.843233 25.469791 10.138547 -0.000463 0.003041 0.000011 df Au 14.568213 15.527681 13.102032 -0.000980 0.000311 0.001016 df Au 10.516953 17.770816 15.889852 -0.002551 -0.002091 -0.000162 df Au 15.632726 11.066519 10.247727 -0.002840 -0.002245 -0.000006 df Au 23.303668 22.391400 13.454235 -0.002341 0.001055 -0.000265 df Au 26.750525 19.928730 16.349857 -0.000446 0.000387 -0.000206 df Au 22.326544 26.634752 10.725437 0.000602 -0.002910 -0.000097 df Au 27.213244 19.788763 10.966521 0.000755 -0.000289 -0.000255 df Au 13.592161 20.947507 13.000635 -0.000689 -0.000441 0.001470 df S 7.565174 15.553841 18.544639 -0.000074 0.000096 0.000382 df S 30.812470 18.200815 8.672789 0.000290 -0.000321 -0.000358 df Au 23.812098 16.474136 13.460711 -0.000640 -0.000956 0.001919 df Au 20.700202 20.715850 17.930976 -0.001893 0.001771 -0.000227 df S 22.428051 22.595480 21.725463 0.001109 -0.000636 -0.000069 df Au 21.992203 19.721033 9.020602 0.000167 0.000092 -0.000182 df S 23.602468 21.743187 5.189623 -0.000072 0.000096 -0.000077 df Au 23.774945 11.886661 16.197747 0.000440 -0.000759 -0.000109 df S 22.030825 30.611795 8.512028 -0.000395 0.000038 -0.000054 df S 20.982047 30.440614 18.368148 -0.002141 0.000190 -0.001525 df Au 19.732769 12.893249 13.092503 0.000398 0.000018 0.000728 df S 27.400593 10.259958 18.430850 -0.000248 -0.000053 -0.000551 df Au 24.213976 11.791765 10.826507 -0.001481 0.000296 -0.000129 df S 27.854069 9.824495 8.928483 0.000354 -0.000282 -0.000527 df S 30.569503 18.550354 18.407093 0.000018 0.000417 -0.000018 df Au 15.734339 10.907539 15.606621 0.002894 0.002274 -0.000386 df S 12.558087 8.286119 17.529682 0.000328 -0.000007 0.000361 df S 12.733968 8.936164 7.451268 0.000153 0.000139 0.000135 df S 13.344496 29.128697 7.477283 0.000527 -0.000299 0.000194 df Au 18.903457 15.605736 17.719236 -0.002738 0.000351 0.000076 df S 18.864921 12.801006 21.345356 0.001802 -0.000426 -0.000318 df Au 18.378885 15.787621 8.812943 0.000234 0.000073 -0.000222 df S 19.668156 13.637825 4.931901 0.000134 0.000096 0.000056 df Au 13.432456 25.436060 15.439130 0.000792 -0.003349 -0.000211 df Au 10.444566 17.777615 10.519136 0.003077 0.002279 0.000116 df S 6.962357 15.576226 8.578673 -0.000004 0.000117 0.000099 df S 12.275696 29.595531 16.919460 0.000049 -0.000366 -0.000177 df Au 10.119299 11.955453 18.011012 -0.000126 -0.000035 -0.000274 df Au 9.869379 12.286667 7.971267 -0.000284 -0.000270 -0.000302 df Au 16.625390 29.952226 17.719721 -0.000142 0.000375 0.000368 df Au 17.682110 29.839574 8.081342 -0.000075 0.000192 0.000027 df Au 28.899962 14.446257 18.559834 0.000006 -0.000472 0.000232 df Au 29.258708 14.047560 8.753093 -0.000289 0.000377 0.000781 df Au 20.307874 9.821390 7.111835 -0.000094 -0.000194 0.000113 df S 20.934679 5.668021 8.570295 -0.000060 -0.000115 0.000016 df Au 20.610215 5.768600 12.968639 0.000010 0.000118 -0.000171 df Au 19.948994 9.106226 19.135872 -0.000045 0.000098 0.000252 df S 20.481038 5.075300 17.334262 -0.000051 -0.000004 -0.000076 df Au 26.352822 24.351523 7.520915 0.000036 0.000096 -0.000006 df S 29.830433 26.475978 9.324258 -0.000007 -0.000250 -0.000026 df Au 29.255584 26.355821 13.714656 -0.000110 0.000296 -0.000057 df Au 25.864790 24.480366 19.666384 0.000141 -0.000595 0.000328 df S 29.438573 26.620008 18.131150 -0.000089 0.000092 -0.000143 df Au 10.596032 22.144809 6.869198 -0.000004 -0.000175 -0.000009 df S 6.616699 23.474281 8.364424 -0.000111 0.000024 0.000007 df Au 6.885227 23.617008 12.778448 0.000042 0.000064 0.000165 df Au 10.146894 22.645391 19.081180 -0.000055 0.000149 0.000020 df S 6.424346 24.129947 17.140891 0.000093 -0.000044 -0.000114 df Au 18.904874 18.755096 13.341261 0.003415 0.000400 -0.004239 df C 6.298057 16.814690 5.404044 -0.000025 0.000008 -0.000145 df C 13.929815 9.382411 4.220367 0.000004 0.000008 0.000019 df C 8.194994 16.498795 21.826945 -0.000030 -0.000059 -0.000113 df C 13.457907 7.428235 20.771889 -0.000009 0.000003 -0.000113 df C 3.981382 21.838279 18.050688 -0.000080 -0.000005 0.000023 df C 6.376537 26.808069 7.430660 -0.000085 -0.000007 -0.000043 df C 13.861411 17.652784 3.851996 0.000011 -0.000090 0.000011 df C 15.469050 24.039826 22.332516 0.000002 -0.000033 0.000099 df C 10.756127 29.487030 20.038521 -0.000041 0.000004 0.000026 df C 21.431712 29.821515 21.756998 0.000003 -0.000034 -0.000000 df C 23.183689 30.336476 5.246368 -0.000155 -0.000076 0.000056 df C 13.190420 28.033227 4.183112 -0.000024 0.000016 0.000017 df C 20.980920 23.672907 4.010538 0.000103 -0.000050 0.000036 df C 29.384528 29.846136 8.630103 -0.000096 -0.000053 -0.000008 df C 28.747903 29.963593 18.772859 0.000077 0.000003 0.000181 df C 23.770966 19.991199 23.561610 -0.000215 0.000112 -0.000065 df C 30.750681 19.679381 21.683466 -0.000120 0.000542 0.000264 df C 26.648080 9.384943 21.718920 0.000035 -0.000229 0.000317 df C 27.176546 8.913294 5.649447 0.000203 0.000010 0.000026 df C 30.443941 19.151764 5.352116 -0.000065 -0.000011 -0.000089 df C 22.826224 14.825708 4.140754 -0.000069 0.000006 0.000027 df C 18.126246 3.917811 7.530666 0.000204 0.000155 0.000131 df C 23.725733 4.097781 18.086996 0.000153 0.000072 0.000106 df C 21.615858 13.598847 23.279651 -0.000043 -0.000020 -0.000023 df H 5.223692 15.371252 4.371917 0.000071 -0.000049 -0.000018 df H 8.031451 17.289670 4.380757 -0.000026 0.000095 0.000058 df H 5.148777 18.522454 5.648107 -0.000078 -0.000055 0.000025 df H 12.440561 8.780657 2.908519 -0.000012 -0.000015 0.000001 df H 15.606872 8.184192 3.988804 -0.000007 0.000005 0.000007 df H 14.447393 11.353679 3.862093 -0.000022 -0.000007 0.000002 df H 10.223988 16.530844 22.232442 0.000005 0.000018 0.000016 df H 7.240558 15.138582 23.068443 -0.000010 0.000004 0.000001 df H 7.403441 18.396017 22.105015 0.000007 0.000006 0.000011 df H 14.931266 5.974986 20.642003 0.000006 -0.000008 0.000008 df H 11.774085 6.645613 21.696171 -0.000010 -0.000000 0.000016 df H 14.166728 9.055437 21.834685 -0.000003 0.000007 0.000017 df H 3.753415 21.949430 20.109016 0.000035 -0.000049 0.000001 df H 4.502401 19.913174 17.491334 0.000013 -0.000037 -0.000016 df H 2.215008 22.402002 17.121714 -0.000011 -0.000006 0.000023 df H 4.615171 27.553753 8.233026 0.000002 -0.000026 0.000026 df H 6.287467 26.879237 5.360252 -0.000006 -0.000016 0.000008 df H 7.991112 27.906065 8.121421 0.000000 -0.000003 -0.000004 df H 13.206592 16.504622 5.448713 0.000006 0.000009 -0.000003 df H 15.677748 16.919445 3.172286 0.000006 0.000013 -0.000017 df H 12.465325 17.625881 2.318251 -0.000033 -0.000004 0.000016 df H 15.904198 25.162462 20.643954 0.000027 0.000001 -0.000005 df H 17.240493 23.361410 23.170248 0.000007 0.000010 -0.000022 df H 14.424158 25.182845 23.713169 -0.000013 0.000029 -0.000035 df H 11.644921 28.091511 21.279541 0.000029 0.000020 0.000018 df H 8.769366 28.978276 19.733574 0.000003 -0.000011 0.000005 df H 10.887177 31.379545 20.877490 -0.000024 0.000012 -0.000038 df H 20.574281 31.388699 22.811153 0.000011 0.000017 -0.000008 df H 23.473864 29.760014 22.113324 0.000002 0.000027 -0.000008 df H 20.581587 28.023998 22.329748 0.000025 0.000005 -0.000014 df H 22.608424 32.051434 4.231662 0.000020 0.000026 -0.000009 df H 22.415733 28.667614 4.304823 0.000016 0.000033 0.000014 df H 25.249970 30.212074 5.300203 0.000031 0.000002 -0.000022 df H 11.310548 27.213626 3.872583 -0.000004 -0.000028 -0.000003 df H 14.628234 26.599785 3.787153 -0.000006 0.000021 -0.000001 df H 13.463846 29.679877 2.952412 -0.000015 0.000001 -0.000014 df H 21.711551 24.871596 2.483600 -0.000017 0.000001 -0.000002 df H 20.138255 24.822307 5.515241 -0.000025 0.000011 0.000017 df H 19.546556 22.380993 3.254567 -0.000027 0.000000 -0.000010 df H 29.513860 30.094423 6.575566 0.000019 0.000028 0.000017 df H 30.927848 30.882245 9.548996 -0.000023 0.000016 0.000037 df H 27.559846 30.525222 9.336015 -0.000002 -0.000001 0.000019 df H 26.950223 30.542214 17.923551 -0.000008 -0.000003 0.000024 df H 30.302357 31.086521 17.982795 -0.000055 0.000013 -0.000107 df H 28.684997 30.213076 20.830573 0.000057 -0.000016 -0.000008 df H 22.203576 19.093861 24.575103 0.000029 -0.000049 -0.000032 df H 25.118758 20.775116 24.927705 0.000065 -0.000014 -0.000023 df H 24.696479 18.606596 22.332362 0.000083 0.000022 0.000011 df H 31.188266 21.704483 21.612889 0.000113 -0.000141 -0.000122 df H 32.292287 18.653021 22.617416 -0.000022 -0.000081 0.000017 df H 28.981272 19.375444 22.704668 0.000078 -0.000184 0.000033 df H 24.762412 8.522971 21.763916 -0.000125 0.000213 -0.000061 df H 26.696570 11.029175 22.971279 0.000123 0.000037 0.000082 df H 28.081414 8.013371 22.326233 0.000047 0.000137 -0.000012 df H 26.115771 7.133537 5.714665 -0.000063 0.000041 -0.000013 df H 28.986868 8.628700 4.679297 -0.000025 0.000009 0.000014 df H 26.056886 10.348444 4.669444 -0.000069 -0.000022 -0.000002 df H 30.815672 21.188987 5.246760 -0.000002 0.000011 -0.000006 df H 28.538402 18.759014 4.647728 0.000009 0.000017 0.000012 df H 31.849362 18.114784 4.232407 -0.000024 -0.000007 -0.000011 df H 24.063916 14.867467 5.803070 0.000016 -0.000015 -0.000008 df H 22.611078 16.747299 3.395516 0.000000 0.000005 0.000018 df H 23.617680 13.586652 2.677571 0.000003 0.000014 -0.000023 df H 16.381140 4.796943 8.216120 0.000011 -0.000037 -0.000013 df H 18.288706 1.986180 8.265913 0.000028 -0.000029 -0.000022 df H 18.144396 3.875253 5.457788 -0.000001 -0.000000 -0.000030 df H 25.106959 5.497509 17.436849 -0.000008 0.000003 -0.000001 df H 24.056321 2.280841 17.145860 0.000020 0.000011 -0.000031 df H 23.852606 3.853029 20.142028 0.000019 0.000052 -0.000006 df H 23.257482 14.062138 22.107966 0.000018 0.000006 0.000010 df H 22.034526 11.994497 24.523138 0.000061 0.000008 -0.000022 df H 21.074558 15.232461 24.430298 0.000010 0.000016 -0.000059 df binding energy -20.8198495Ha -566.53717eV -13064.914kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1696603Ha Electrostatic = 5.1072326Ha Exchange-correlation = 7.3372432Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4005873Ha ===================== Total DFT-D energy = -18979.0022596Ha Total Energy Binding E Time Iter Ef -18979.002260Ha -20.8198495Ha 60.9m 14 Df binding energy extrapolated to T=0K -20.8198495 Ha -566.53717 eV Evaluating last optimization step: Predicted energy change = -0.242E-04 Ha Actual energy change = -0.344E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.224822 10.366052 9.418572 2 S 7.174859 11.244536 11.408819 3 Au 8.880164 11.039296 4.611987 4 S 7.587898 11.092013 2.530699 5 Au 9.610013 12.817213 6.939385 6 Au 11.658879 14.102154 8.529757 7 Au 7.325523 13.478033 5.365088 8 Au 7.709166 8.216895 6.933297 9 Au 5.565332 9.403911 8.408548 10 Au 8.272482 5.856149 5.422864 11 Au 12.331770 11.849019 7.119675 12 Au 14.155768 10.545830 8.651972 13 Au 11.814699 14.094504 5.675657 14 Au 14.400629 10.471763 5.803233 15 Au 7.192662 11.084943 6.879640 16 S 4.003318 8.230738 9.813401 17 S 16.305257 9.631457 4.589442 18 Au 12.600819 8.717737 7.123101 19 Au 10.954075 10.962356 9.488664 20 S 11.868413 11.957013 11.496620 21 Au 11.637773 10.435921 4.773497 22 S 12.489888 11.505999 2.746230 23 Au 12.581159 6.290150 8.571479 24 S 11.658210 16.199064 4.504371 25 S 11.103221 16.108479 9.720005 26 Au 10.442132 6.822814 6.928254 27 S 14.499770 5.429336 9.753186 28 Au 12.813484 6.239933 5.729141 29 S 14.739738 5.198899 4.724750 30 S 16.176685 9.816425 9.740614 31 Au 8.326254 5.772021 8.258668 32 S 6.645453 4.384825 9.276308 33 S 6.738525 4.728814 3.943041 34 S 7.061603 15.414243 3.956808 35 Au 10.003278 8.258200 9.376616 36 S 9.982886 6.774000 11.295476 37 Au 9.725687 8.354449 4.663609 38 S 10.407940 7.216826 2.609850 39 Au 7.108150 13.460183 8.170036 40 Au 5.527026 9.407509 5.566487 41 S 3.684320 8.242584 4.539638 42 S 6.496019 15.661281 8.953393 43 Au 5.354902 6.326553 9.531017 44 Au 5.222650 6.501824 4.218213 45 Au 8.797778 15.850036 9.376873 46 Au 9.356969 15.790422 4.276462 47 Au 15.293201 7.644630 9.821441 48 Au 15.483042 7.433649 4.631937 49 Au 10.746464 5.197256 3.763421 50 S 11.078155 2.999388 4.535205 51 Au 10.906456 3.052612 6.862708 52 Au 10.556553 4.818807 10.126267 53 S 10.838099 2.685733 9.172896 54 Au 13.945313 12.886271 3.979897 55 S 15.785585 14.010484 4.934185 56 Au 15.481388 13.946900 7.257483 57 Au 13.687057 12.954452 10.407002 58 S 15.578222 14.086702 9.594591 59 Au 5.607179 11.718528 3.635023 60 S 3.501406 12.422054 4.426263 61 Au 3.643505 12.497582 6.762064 62 Au 5.369505 11.983425 10.097325 63 S 3.399617 12.769018 9.070569 64 Au 10.004028 9.924769 7.059891 65 C 3.332788 8.897951 2.859697 66 C 7.371341 4.964958 2.233322 67 C 4.336604 8.730786 11.550322 68 C 7.121618 3.930853 10.992010 69 C 2.106856 11.556319 9.552013 70 C 3.374318 14.186219 3.932136 71 C 7.335143 9.341451 2.038389 72 C 8.185869 12.721328 11.817859 73 C 5.691897 15.603864 10.603929 74 C 11.341174 15.780866 11.513308 75 C 12.268280 16.053372 2.776258 76 C 6.980069 14.834545 2.213608 77 C 11.102625 12.527163 2.122285 78 C 15.549623 15.793895 4.566854 79 C 15.212735 15.856051 9.934169 80 C 12.579053 10.578887 12.468267 81 C 16.272560 10.413880 11.474396 82 C 14.101556 4.966298 11.493158 83 C 14.381209 4.716712 2.989559 84 C 16.110240 10.134677 2.832218 85 C 12.079118 7.845427 2.191193 86 C 9.591996 2.073216 3.985057 87 C 12.555117 2.168452 9.571226 88 C 11.438619 7.196200 12.319061 89 H 2.764259 8.134116 2.313519 90 H 4.250061 9.149299 2.318197 91 H 2.724616 9.801661 2.988850 92 H 6.583261 4.646524 1.539122 93 H 8.258801 4.330888 2.110784 94 H 7.645231 6.008108 2.043732 95 H 5.410302 8.747746 11.764901 96 H 3.831538 8.010992 12.207294 97 H 3.917732 9.734753 11.697470 98 H 7.901286 3.161826 10.923277 99 H 6.230578 3.516707 11.481119 100 H 7.496709 4.791931 11.554418 101 H 1.986222 11.615138 10.641233 102 H 2.382568 10.537598 9.256015 103 H 1.172132 11.854629 9.060421 104 H 2.442243 14.580818 4.356730 105 H 3.327184 14.223880 2.836523 106 H 4.228715 14.767253 4.297671 107 H 6.988627 8.733870 2.883335 108 H 8.296307 8.953385 1.678702 109 H 6.596366 9.327215 1.226766 110 H 8.416139 13.315401 10.924310 111 H 9.123276 12.362326 12.261167 112 H 7.632936 13.326188 12.548469 113 H 6.162227 14.865387 11.260648 114 H 4.640549 15.334643 10.442558 115 H 5.761246 16.605340 11.047892 116 H 10.887440 16.610184 12.071142 117 H 12.421834 15.748321 11.701867 118 H 10.891307 14.829661 11.816394 119 H 11.963863 16.960889 2.239299 120 H 11.861895 15.170248 2.278014 121 H 13.361709 15.987541 2.804746 122 H 5.985284 14.400830 2.049283 123 H 7.740928 14.076000 2.004075 124 H 7.124761 15.705915 1.562349 125 H 11.489258 13.161482 1.314264 126 H 10.656706 13.135399 2.918540 127 H 10.343592 11.843512 1.722243 128 H 15.618062 15.925283 3.479640 129 H 16.366313 16.342180 5.053111 130 H 14.584043 16.153252 4.940406 131 H 14.261444 16.162244 9.484734 132 H 16.035317 16.450278 9.516085 133 H 15.179447 15.988071 11.023064 134 H 11.749626 10.104036 13.004584 135 H 13.292274 10.993718 13.191173 136 H 13.068814 9.846187 11.817777 137 H 16.504119 11.485518 11.437048 138 H 17.088342 9.870753 11.968621 139 H 15.336229 10.253044 12.014793 140 H 13.103704 4.510162 11.516969 141 H 14.127217 5.836388 12.155877 142 H 14.860044 4.240494 11.814534 143 H 13.819871 3.774905 3.024070 144 H 15.339190 4.566112 2.476177 145 H 13.788710 5.476161 2.470963 146 H 16.306951 11.212729 2.776466 147 H 15.101872 9.926843 2.459472 148 H 16.853956 9.585931 2.239694 149 H 12.734076 7.867525 3.070852 150 H 11.965267 8.862289 1.796830 151 H 12.497938 7.189747 1.416909 152 H 8.668526 2.538433 4.347784 153 H 9.677966 1.051041 4.374133 154 H 9.601601 2.050695 2.888137 155 H 13.286031 2.909156 9.227183 156 H 12.730057 1.206969 9.073199 157 H 12.622255 2.038935 10.658702 158 H 12.307329 7.441363 11.699032 159 H 11.660169 6.347215 12.977086 160 H 11.152176 8.060671 12.927957 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.241E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.108603 Norm of Displacement of Cartesian Coordinates: 0.127059 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 136 -18979.0022596 -0.0000344 0.000424 0.031866 Step 136 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.344102E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.424177E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.318656E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601526Ha -20.4191160Ha 1.49E-02 61.0m 1 Ef -18978.594476Ha -20.4120661Ha 1.16E-02 61.0m 2 Ef -18978.602475Ha -20.4200648Ha 2.53E-03 61.0m 3 Ef -18978.601776Ha -20.4193665Ha 1.23E-03 61.0m 4 Ef -18978.601672Ha -20.4192616Ha 8.55E-04 61.1m 5 Ef -18978.601632Ha -20.4192222Ha 5.88E-04 61.1m 6 Ef -18978.601628Ha -20.4192180Ha 8.96E-05 61.1m 7 Ef -18978.601647Ha -20.4192373Ha 3.93E-05 61.1m 8 Ef -18978.601652Ha -20.4192416Ha 1.81E-05 61.1m 9 Ef -18978.601653Ha -20.4192428Ha 1.09E-05 61.1m 10 Ef -18978.601654Ha -20.4192440Ha 6.14E-06 61.2m 11 Ef -18978.601655Ha -20.4192453Ha 2.25E-06 61.2m 12 Ef -18978.601656Ha -20.4192458Ha 9.55E-07 61.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17182Ha -4.675eV Energy of Lowest Unoccupied Molecular Orbital: -0.12074Ha -3.285eV 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 15.548095 19.585595 17.800211 -0.000178 -0.000158 0.000197 df S 13.565679 21.253906 21.560751 -0.000030 -0.000231 -0.000142 df Au 16.784299 20.862955 8.717413 0.000256 -0.000250 0.000109 df S 14.339612 20.962925 4.785277 -0.000113 0.000144 -0.000219 df Au 18.156910 24.221842 13.107170 -0.000194 -0.000001 -0.000508 df Au 22.027072 26.647201 16.117923 0.003632 0.002320 0.002916 df Au 13.839599 25.472110 10.134407 -0.000545 0.003213 -0.000209 df Au 14.572597 15.524543 13.103385 -0.000883 0.000125 0.000977 df Au 10.523391 17.773714 15.891232 -0.002391 -0.001961 -0.000190 df Au 15.629605 11.064936 10.247715 -0.002788 -0.002166 0.000047 df Au 23.301331 22.389667 13.451680 -0.002219 0.000854 -0.000459 df Au 26.745665 19.926732 16.350540 -0.000466 0.000401 -0.000240 df Au 22.326746 26.634486 10.724235 0.000610 -0.002915 -0.000096 df Au 27.213093 19.789145 10.968052 0.000739 -0.000294 -0.000242 df Au 13.597079 20.947759 13.003453 -0.000697 -0.000484 0.001598 df S 7.566429 15.555273 18.541856 -0.000168 -0.000009 0.000399 df S 30.818639 18.204189 8.685046 0.000257 -0.000198 -0.000274 df Au 23.813431 16.469258 13.456364 -0.000629 -0.000913 0.001845 df Au 20.704896 20.710030 17.934458 -0.002003 0.001817 -0.000137 df S 22.429499 22.586681 21.731256 0.001106 -0.000510 -0.000232 df Au 21.995231 19.718016 9.021077 0.000234 0.000146 -0.000030 df S 23.606639 21.739254 5.188916 -0.000006 0.000100 -0.000091 df Au 23.770080 11.884544 16.197412 0.000330 -0.000736 -0.000125 df S 22.037452 30.611391 8.508652 -0.000268 0.000088 0.000003 df S 20.979171 30.440475 18.364046 -0.002157 0.000184 -0.001550 df Au 19.730167 12.885916 13.087694 0.000273 -0.000120 0.000491 df S 27.396420 10.256771 18.432873 -0.000246 -0.000506 -0.000508 df Au 24.212819 11.788967 10.825391 -0.001599 0.000364 -0.000033 df S 27.854421 9.828620 8.921986 0.000410 -0.000283 -0.000524 df S 30.569743 18.551708 18.402897 0.000260 0.000804 0.000022 df Au 15.733981 10.904775 15.608541 0.002865 0.002257 -0.000322 df S 12.556513 8.286469 17.530965 0.000328 0.000091 0.000324 df S 12.730658 8.934090 7.452445 0.000178 0.000165 0.000139 df S 13.347129 29.132672 7.477359 0.000423 -0.000385 0.000267 df Au 18.904482 15.601366 17.719210 -0.002794 0.000496 0.000221 df S 18.861228 12.796443 21.344641 0.001774 -0.000425 -0.000346 df Au 18.376241 15.788041 8.814541 0.000177 0.000108 -0.000078 df S 19.660858 13.635795 4.931059 0.000148 -0.000012 -0.000017 df Au 13.434297 25.438206 15.437396 0.000859 -0.003453 -0.000167 df Au 10.451077 17.777685 10.519098 0.003103 0.002263 0.000103 df S 6.965294 15.579700 8.580033 -0.000040 0.000126 0.000008 df S 12.272376 29.598948 16.914837 0.000002 -0.000286 -0.000184 df Au 10.119321 11.956418 18.010318 -0.000105 -0.000045 -0.000253 df Au 9.868550 12.286513 7.973939 -0.000263 -0.000281 -0.000293 df Au 16.622894 29.954660 17.714078 -0.000046 0.000370 0.000388 df Au 17.686703 29.841324 8.079562 -0.000085 0.000213 0.000033 df Au 28.897858 14.445666 18.558930 -0.000012 -0.000375 0.000487 df Au 29.260789 14.051068 8.754786 -0.000337 0.000309 0.000746 df Au 20.304580 9.820430 7.110532 -0.000081 -0.000199 0.000086 df S 20.933232 5.667730 8.568111 -0.000037 0.000023 -0.000075 df Au 20.613055 5.763851 12.967687 0.000032 0.000054 -0.000179 df Au 19.948671 9.101858 19.136514 -0.000075 0.000115 0.000241 df S 20.484264 5.071364 17.334391 0.000006 -0.000003 0.000018 df Au 26.353915 24.348458 7.523210 0.000063 0.000058 0.000023 df S 29.829941 26.473103 9.329300 -0.000062 -0.000268 0.000021 df Au 29.251402 26.359526 13.719002 -0.000073 0.000281 -0.000062 df Au 25.859637 24.476613 19.668759 0.000095 -0.000743 0.000392 df S 29.427093 26.627160 18.135174 -0.000174 0.000136 -0.000124 df Au 10.596425 22.147545 6.869464 0.000031 -0.000148 -0.000062 df S 6.618169 23.476883 8.366461 -0.000075 0.000020 0.000084 df Au 6.887429 23.616877 12.779797 0.000043 0.000056 0.000114 df Au 10.153144 22.646557 19.081448 0.000001 0.000148 0.000013 df S 6.428428 24.129129 17.142265 0.000071 -0.000022 -0.000158 df Au 18.910558 18.752269 13.342929 0.003546 0.000321 -0.004284 df C 6.300668 16.815936 5.405100 0.000004 0.000010 -0.000077 df C 13.923996 9.380759 4.220685 -0.000028 0.000005 0.000020 df C 8.195539 16.499614 21.824506 -0.000026 -0.000063 -0.000155 df C 13.454913 7.429767 20.773856 -0.000024 0.000041 -0.000115 df C 3.984979 21.838439 18.054136 -0.000135 -0.000065 0.000059 df C 6.378503 26.811168 7.434375 -0.000054 -0.000014 -0.000035 df C 13.861152 17.655763 3.852738 0.000003 -0.000063 -0.000010 df C 15.477143 24.045637 22.328398 0.000056 0.000010 0.000087 df C 10.754320 29.488550 20.034683 -0.000070 0.000016 0.000016 df C 21.424810 29.822235 21.753503 0.000015 -0.000024 -0.000042 df C 23.189805 30.328723 5.242921 -0.000094 -0.000086 0.000004 df C 13.190147 28.041098 4.181712 -0.000038 0.000016 -0.000042 df C 20.983738 23.666241 4.006454 -0.000028 -0.000018 -0.000066 df C 29.391030 29.842733 8.627257 -0.000043 0.000021 -0.000046 df C 28.725666 29.968457 18.776083 0.000144 0.000015 0.000075 df C 23.782794 19.984889 23.565039 -0.000095 -0.000063 -0.000041 df C 30.746770 19.667528 21.681864 -0.000204 -0.000137 -0.000132 df C 26.643024 9.387250 21.721233 0.000131 0.000322 0.000275 df C 27.176250 8.923700 5.641307 0.000163 0.000018 0.000032 df C 30.462408 19.159322 5.363992 -0.000094 0.000018 -0.000107 df C 22.817235 14.825006 4.135707 -0.000094 0.000019 0.000041 df C 18.124366 3.916755 7.529209 0.000104 0.000119 0.000078 df C 23.728311 4.094200 18.088963 0.000131 0.000067 0.000047 df C 21.608302 13.599341 23.282918 0.000104 -0.000004 -0.000023 df H 5.211814 15.378043 4.380376 0.000076 -0.000058 -0.000040 df H 8.034078 17.274966 4.374546 -0.000043 0.000099 0.000049 df H 5.164799 18.532865 5.647920 -0.000093 -0.000059 0.000035 df H 12.433328 8.779826 2.910124 -0.000004 -0.000018 0.000010 df H 15.600450 8.182149 3.986755 -0.000001 0.000012 -0.000009 df H 14.441929 11.351955 3.862506 -0.000016 -0.000008 0.000005 df H 10.224427 16.530685 22.230762 0.000007 0.000012 0.000028 df H 7.240330 15.139877 23.065945 -0.000001 0.000006 0.000010 df H 7.404869 18.397197 22.102728 0.000006 0.000010 0.000019 df H 14.926832 5.974862 20.645189 0.000009 -0.000021 0.000011 df H 11.770234 6.649499 21.698551 -0.000006 -0.000002 0.000020 df H 14.165310 9.056951 21.835526 -0.000003 -0.000003 0.000008 df H 3.757628 21.951227 20.112408 0.000037 -0.000029 -0.000006 df H 4.505465 19.913000 17.495554 0.000016 -0.000026 -0.000019 df H 2.218789 22.402442 17.125006 -0.000003 0.000005 0.000015 df H 4.616478 27.556311 8.235786 0.000004 -0.000025 0.000013 df H 6.290592 26.883433 5.363947 -0.000011 -0.000010 0.000003 df H 7.992441 27.909000 8.126805 -0.000009 0.000001 0.000005 df H 13.206502 16.506695 5.448900 0.000014 0.000002 0.000005 df H 15.677252 16.922347 3.172509 0.000003 0.000010 -0.000010 df H 12.464984 17.630101 2.319093 -0.000029 -0.000002 0.000020 df H 15.910287 25.166406 20.638064 0.000012 0.000002 -0.000010 df H 17.249064 23.367795 23.165509 -0.000010 0.000001 -0.000007 df H 14.433570 25.189976 23.708959 -0.000008 0.000018 -0.000023 df H 11.643222 28.091353 21.273810 0.000030 0.000016 0.000023 df H 8.767297 28.980499 19.730258 0.000002 -0.000029 0.000002 df H 10.886888 31.379982 20.875886 -0.000003 0.000003 -0.000020 df H 20.569554 31.391594 22.806227 0.000011 0.000020 -0.000009 df H 23.466395 29.756759 22.112036 -0.000007 0.000027 0.000002 df H 20.570516 28.026689 22.326363 0.000011 0.000006 -0.000011 df H 22.617670 32.042902 4.225223 0.000013 0.000013 -0.000015 df H 22.417974 28.659820 4.304670 0.000002 0.000042 0.000025 df H 25.255803 30.200032 5.297044 0.000024 0.000002 -0.000016 df H 11.305019 27.234743 3.868576 -0.000009 -0.000024 0.000004 df H 14.618801 26.598391 3.786266 -0.000018 0.000011 0.000005 df H 13.475956 29.687200 2.953458 0.000014 -0.000007 -0.000003 df H 21.713803 24.860823 2.476056 0.000009 0.000001 0.000022 df H 20.142320 24.819534 5.508903 -0.000017 0.000021 0.000021 df H 19.548975 22.371968 3.255485 -0.000013 -0.000012 0.000010 df H 29.523900 30.085832 6.572347 0.000004 0.000013 0.000027 df H 30.934641 30.877946 9.546611 -0.000023 0.000006 0.000047 df H 27.566170 30.526601 9.328315 -0.000021 -0.000003 0.000015 df H 26.929740 30.543793 17.920706 -0.000045 -0.000007 0.000064 df H 30.281401 31.095687 17.994911 -0.000054 -0.000003 -0.000070 df H 28.653132 30.214963 20.833876 0.000023 -0.000025 0.000004 df H 22.221143 19.086319 24.585854 0.000076 -0.000019 -0.000011 df H 25.133594 20.772830 24.925596 0.000002 0.000004 -0.000012 df H 24.705921 18.601193 22.333252 0.000079 0.000060 0.000012 df H 31.176212 21.695619 21.624371 0.000040 0.000051 0.000068 df H 32.291623 18.643976 22.613675 0.000039 -0.000007 0.000022 df H 28.977997 19.357472 22.702143 0.000079 0.000011 0.000037 df H 24.760282 8.518072 21.766635 -0.000103 -0.000018 -0.000025 df H 26.686252 11.032642 22.971775 0.000089 0.000000 0.000040 df H 28.076910 8.017048 22.331477 -0.000038 -0.000069 -0.000031 df H 26.114954 7.144067 5.703026 -0.000061 0.000020 -0.000018 df H 28.986582 8.640444 4.670611 -0.000009 0.000027 -0.000001 df H 26.057597 10.361283 4.663901 -0.000046 -0.000026 -0.000003 df H 30.835078 21.196551 5.262385 0.000003 0.000001 -0.000016 df H 28.559398 18.767521 4.652201 0.000021 -0.000001 0.000013 df H 31.871785 18.123299 4.248306 -0.000021 -0.000008 -0.000016 df H 24.057558 14.865753 5.796040 0.000024 -0.000025 -0.000015 df H 22.600786 16.747153 3.392325 0.000001 0.000008 0.000019 df H 23.606733 13.587312 2.670264 0.000016 0.000013 -0.000023 df H 16.379451 4.796270 8.214529 0.000026 -0.000039 -0.000002 df H 18.287052 1.985529 8.265444 0.000027 -0.000027 -0.000018 df H 18.143149 3.873261 5.456401 0.000025 -0.000010 -0.000019 df H 25.109902 5.493831 17.439484 -0.000022 0.000011 0.000033 df H 24.059288 2.276615 17.149201 0.000012 -0.000007 -0.000004 df H 23.854384 3.850263 20.144180 0.000034 0.000053 -0.000005 df H 23.250512 14.065460 22.113408 -0.000019 0.000034 0.000009 df H 22.027041 11.996651 24.528502 0.000019 0.000025 0.000009 df H 21.061401 15.232431 24.431715 -0.000014 -0.000001 -0.000050 df binding energy -20.8198825Ha -566.53807eV -13064.934kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1665900Ha Electrostatic = 5.1043631Ha Exchange-correlation = 7.3370587Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4006367Ha ===================== Total DFT-D energy = -18979.0022925Ha Total Energy Binding E Time Iter Ef -18979.002293Ha -20.8198825Ha 61.3m 14 Df binding energy extrapolated to T=0K -20.8198825 Ha -566.53807 eV Evaluating last optimization step: Predicted energy change = -0.241E-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 8.227697 10.364251 9.419466 2 S 7.178648 11.247083 11.409458 3 Au 8.881869 11.040200 4.613056 4 S 7.588196 11.093102 2.532260 5 Au 9.608223 12.817647 6.936016 6 Au 11.656224 14.101092 8.529238 7 Au 7.323600 13.479260 5.362897 8 Au 7.711486 8.215234 6.934013 9 Au 5.568739 9.405444 8.409278 10 Au 8.270831 5.855312 5.422857 11 Au 12.330533 11.848102 7.118322 12 Au 14.153196 10.544773 8.652333 13 Au 11.814805 14.094363 5.675021 14 Au 14.400548 10.471965 5.804043 15 Au 7.195264 11.085077 6.881131 16 S 4.003982 8.231496 9.811928 17 S 16.308522 9.633242 4.595929 18 Au 12.601525 8.715156 7.120801 19 Au 10.956559 10.959276 9.490507 20 S 11.869180 11.952357 11.499685 21 Au 11.639375 10.434325 4.773749 22 S 12.492096 11.503918 2.745856 23 Au 12.578585 6.289030 8.571301 24 S 11.661717 16.198851 4.502584 25 S 11.101699 16.108406 9.717835 26 Au 10.440755 6.818933 6.925709 27 S 14.497561 5.427650 9.754256 28 Au 12.812872 6.238453 5.728550 29 S 14.739925 5.201082 4.721311 30 S 16.176811 9.817141 9.738394 31 Au 8.326064 5.770558 8.259684 32 S 6.644620 4.385011 9.276987 33 S 6.736774 4.727717 3.943664 34 S 7.062997 15.416346 3.956848 35 Au 10.003821 8.255887 9.376602 36 S 9.980932 6.771586 11.295098 37 Au 9.724288 8.354672 4.664454 38 S 10.404078 7.215752 2.609404 39 Au 7.109124 13.461319 8.169118 40 Au 5.530472 9.407546 5.566467 41 S 3.685875 8.244422 4.540358 42 S 6.494262 15.663089 8.950947 43 Au 5.354914 6.327064 9.530650 44 Au 5.222212 6.501743 4.219627 45 Au 8.796457 15.851323 9.373886 46 Au 9.359400 15.791348 4.275520 47 Au 15.292088 7.644317 9.820963 48 Au 15.484143 7.435505 4.632833 49 Au 10.744721 5.196748 3.762732 50 S 11.077389 2.999234 4.534049 51 Au 10.907959 3.050099 6.862204 52 Au 10.556382 4.816496 10.126607 53 S 10.839806 2.683650 9.172965 54 Au 13.945891 12.884649 3.981111 55 S 15.785325 14.008963 4.936853 56 Au 15.479176 13.948860 7.259783 57 Au 13.684331 12.952466 10.408259 58 S 15.572147 14.090486 9.596721 59 Au 5.607386 11.719976 3.635164 60 S 3.502184 12.423431 4.427341 61 Au 3.644670 12.497513 6.762777 62 Au 5.372812 11.984042 10.097467 63 S 3.401778 12.768585 9.071296 64 Au 10.007036 9.923274 7.060774 65 C 3.334170 8.898610 2.860256 66 C 7.368262 4.964084 2.233490 67 C 4.336893 8.731219 11.549031 68 C 7.120033 3.931664 10.993051 69 C 2.108760 11.556404 9.553837 70 C 3.375358 14.187859 3.934102 71 C 7.335006 9.343027 2.038781 72 C 8.190151 12.724403 11.815679 73 C 5.690941 15.604669 10.601897 74 C 11.337521 15.781247 11.511458 75 C 12.271516 16.049269 2.774434 76 C 6.979925 14.838710 2.212867 77 C 11.104116 12.523636 2.120124 78 C 15.553063 15.792094 4.565348 79 C 15.200968 15.858624 9.935875 80 C 12.585313 10.575548 12.470082 81 C 16.270490 10.407607 11.473548 82 C 14.098881 4.967519 11.494381 83 C 14.381052 4.722219 2.985251 84 C 16.120012 10.138677 2.838502 85 C 12.074361 7.845056 2.188522 86 C 9.591001 2.072658 3.984286 87 C 12.556481 2.166558 9.572267 88 C 11.434621 7.196462 12.320790 89 H 2.757973 8.137710 2.317995 90 H 4.251451 9.141518 2.314910 91 H 2.733094 9.807170 2.988750 92 H 6.579434 4.646084 1.539971 93 H 8.255402 4.329807 2.109700 94 H 7.642340 6.007196 2.043950 95 H 5.410534 8.747662 11.764013 96 H 3.831418 8.011678 12.205973 97 H 3.918488 9.735377 11.696260 98 H 7.898939 3.161761 10.924963 99 H 6.228540 3.518764 11.482379 100 H 7.495959 4.792732 11.554863 101 H 1.988451 11.616089 10.643028 102 H 2.384190 10.537506 9.258248 103 H 1.174132 11.854862 9.062163 104 H 2.442935 14.582172 4.358190 105 H 3.328838 14.226100 2.838478 106 H 4.229418 14.768807 4.300520 107 H 6.988580 8.734967 2.883434 108 H 8.296045 8.954920 1.678820 109 H 6.596185 9.329448 1.227211 110 H 8.419361 13.317488 10.921193 111 H 9.127811 12.365704 12.258659 112 H 7.637916 13.329961 12.546241 113 H 6.161328 14.865304 11.257615 114 H 4.639454 15.335820 10.440803 115 H 5.761093 16.605571 11.047043 116 H 10.884939 16.611716 12.068536 117 H 12.417881 15.746599 11.701186 118 H 10.885448 14.831085 11.814602 119 H 11.968756 16.956373 2.235892 120 H 11.863081 15.166123 2.277934 121 H 13.364795 15.981169 2.803075 122 H 5.982358 14.412005 2.047162 123 H 7.735936 14.075263 2.003606 124 H 7.131169 15.709789 1.562903 125 H 11.490450 13.155781 1.310273 126 H 10.658857 13.133932 2.915186 127 H 10.344872 11.838736 1.722729 128 H 15.623375 15.920737 3.477936 129 H 16.369907 16.339905 5.051849 130 H 14.587389 16.153982 4.936332 131 H 14.250605 16.163079 9.483229 132 H 16.024227 16.455129 9.522497 133 H 15.162584 15.989070 11.024812 134 H 11.758922 10.100045 13.010274 135 H 13.300125 10.992508 13.190057 136 H 13.073810 9.843328 11.818248 137 H 16.497741 11.480827 11.443124 138 H 17.087991 9.865967 11.966641 139 H 15.334496 10.243533 12.013457 140 H 13.102577 4.507570 11.518407 141 H 14.121756 5.838223 12.156140 142 H 14.857661 4.242439 11.817309 143 H 13.819439 3.780477 3.017912 144 H 15.339039 4.572326 2.471581 145 H 13.789086 5.482955 2.468030 146 H 16.317221 11.216732 2.784734 147 H 15.112983 9.931344 2.461839 148 H 16.865822 9.590437 2.248107 149 H 12.730711 7.866618 3.067133 150 H 11.959821 8.862212 1.795141 151 H 12.492145 7.190096 1.413043 152 H 8.667632 2.538077 4.346941 153 H 9.677091 1.050696 4.373885 154 H 9.600941 2.049641 2.887403 155 H 13.287588 2.907210 9.228578 156 H 12.731627 1.204733 9.074966 157 H 12.623196 2.037471 10.659841 158 H 12.303641 7.443121 11.701912 159 H 11.656208 6.348354 12.979925 160 H 11.145213 8.060655 12.928707 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.241E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.107420 Norm of Displacement of Cartesian Coordinates: 0.137368 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 137 -18979.0022925 -0.0000329 0.000474 0.033394 Step 137 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.329181E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.473901E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.333944E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601483Ha -20.4190725Ha 1.49E-02 61.4m 1 Ef -18978.594458Ha -20.4120477Ha 1.16E-02 61.4m 2 Ef -18978.602457Ha -20.4200465Ha 2.53E-03 61.4m 3 Ef -18978.601758Ha -20.4193476Ha 1.23E-03 61.4m 4 Ef -18978.601653Ha -20.4192426Ha 8.57E-04 61.5m 5 Ef -18978.601613Ha -20.4192028Ha 5.87E-04 61.5m 6 Ef -18978.601609Ha -20.4191986Ha 8.97E-05 61.5m 7 Ef -18978.601628Ha -20.4192179Ha 3.93E-05 61.5m 8 Ef -18978.601632Ha -20.4192222Ha 1.82E-05 61.5m 9 Ef -18978.601634Ha -20.4192235Ha 1.08E-05 61.6m 10 Ef -18978.601635Ha -20.4192246Ha 6.40E-06 61.6m 11 Ef -18978.601636Ha -20.4192258Ha 2.30E-06 61.6m 12 Ef -18978.601636Ha -20.4192264Ha 9.72E-07 61.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17180Ha -4.675eV Energy of Lowest Unoccupied Molecular Orbital: -0.12077Ha -3.286eV 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 15.553623 19.583580 17.801641 -0.000026 -0.000260 0.000092 df S 13.574112 21.262076 21.561850 -0.000044 -0.000182 -0.000023 df Au 16.786634 20.865170 8.720051 0.000266 -0.000242 0.000150 df S 14.339182 20.964910 4.789795 -0.000186 0.000110 -0.000095 df Au 18.153707 24.222775 13.101707 -0.000381 0.000011 -0.000566 df Au 22.021892 26.645213 16.116698 0.003576 0.002458 0.002977 df Au 13.836521 25.475617 10.130560 -0.000619 0.003348 -0.000376 df Au 14.577055 15.521615 13.105080 -0.000786 -0.000049 0.000930 df Au 10.529319 17.776006 15.893580 -0.002313 -0.001886 -0.000158 df Au 15.626096 11.063326 10.247962 -0.002755 -0.002101 0.000084 df Au 23.299056 22.387544 13.449765 -0.002067 0.000632 -0.000657 df Au 26.741102 19.924629 16.351162 -0.000484 0.000391 -0.000312 df Au 22.327395 26.633339 10.723109 0.000607 -0.002913 -0.000079 df Au 27.213041 19.789508 10.971513 0.000692 -0.000314 -0.000115 df Au 13.601757 20.948041 13.006308 -0.000651 -0.000583 0.001672 df S 7.569065 15.555663 18.540431 -0.000228 -0.000133 0.000340 df S 30.825145 18.207655 8.699636 0.000210 -0.000039 -0.000246 df Au 23.814982 16.464737 13.452517 -0.000579 -0.000879 0.001784 df Au 20.709353 20.704695 17.938353 -0.002111 0.001844 -0.000034 df S 22.430708 22.578407 21.737263 0.001044 -0.000442 -0.000330 df Au 21.997599 19.714946 9.022271 0.000292 0.000204 0.000120 df S 23.611364 21.734133 5.189277 0.000040 0.000070 -0.000107 df Au 23.767696 11.884066 16.197641 0.000278 -0.000684 -0.000115 df S 22.045130 30.609640 8.505179 -0.000063 0.000119 0.000069 df S 20.975865 30.440117 18.359228 -0.002169 0.000160 -0.001609 df Au 19.728572 12.879283 13.083092 0.000174 -0.000223 0.000235 df S 27.395519 10.256742 18.435420 -0.000105 -0.000736 -0.000253 df Au 24.213690 11.786704 10.824890 -0.001599 0.000401 0.000014 df S 27.855937 9.832456 8.917805 0.000446 -0.000229 -0.000483 df S 30.570894 18.553517 18.397095 0.000398 0.000959 0.000152 df Au 15.733584 10.901549 15.610205 0.002810 0.002224 -0.000234 df S 12.554625 8.285364 17.531290 0.000270 0.000188 0.000259 df S 12.725823 8.931870 7.454861 0.000185 0.000182 0.000135 df S 13.348934 29.138216 7.476795 0.000224 -0.000425 0.000278 df Au 18.905069 15.597748 17.719827 -0.002863 0.000656 0.000354 df S 18.856715 12.791745 21.344003 0.001747 -0.000377 -0.000327 df Au 18.372828 15.788901 8.816073 0.000114 0.000159 0.000040 df S 19.651978 13.634787 4.929625 0.000147 -0.000132 -0.000083 df Au 13.434835 25.442265 15.434776 0.000902 -0.003495 -0.000094 df Au 10.456922 17.777327 10.519975 0.003091 0.002207 0.000060 df S 6.967437 15.583373 8.583638 -0.000021 0.000145 -0.000079 df S 12.268635 29.604956 16.908519 -0.000028 -0.000187 -0.000179 df Au 10.120092 11.956305 18.009704 -0.000081 -0.000050 -0.000239 df Au 9.866135 12.286020 7.979027 -0.000273 -0.000267 -0.000277 df Au 16.619931 29.959093 17.706292 0.000041 0.000374 0.000402 df Au 17.691438 29.843159 8.077503 -0.000095 0.000238 0.000046 df Au 28.893694 14.448990 18.554832 -0.000059 -0.000149 0.000493 df Au 29.262927 14.054507 8.758359 -0.000419 0.000196 0.000749 df Au 20.300684 9.821225 7.109198 -0.000073 -0.000148 0.000035 df S 20.932135 5.669044 8.566126 0.000013 0.000159 -0.000142 df Au 20.615873 5.759891 12.966872 0.000074 -0.000024 -0.000132 df Au 19.949585 9.098200 19.135553 -0.000072 0.000107 0.000186 df S 20.487327 5.067489 17.334014 0.000052 0.000004 0.000110 df Au 26.355984 24.345031 7.525517 0.000070 0.000012 0.000033 df S 29.830341 26.471370 9.333932 -0.000087 -0.000243 0.000060 df Au 29.248489 26.363475 13.723163 -0.000042 0.000261 -0.000042 df Au 25.854922 24.473086 19.669921 0.000108 -0.000799 0.000358 df S 29.416619 26.634136 18.139091 -0.000229 0.000168 -0.000076 df Au 10.595831 22.150927 6.870872 0.000040 -0.000117 -0.000106 df S 6.618638 23.480929 8.368032 -0.000018 0.000012 0.000131 df Au 6.888153 23.617321 12.780784 0.000038 0.000048 0.000029 df Au 10.159857 22.648782 19.081450 0.000069 0.000149 0.000013 df S 6.431774 24.127292 17.143896 0.000011 -0.000028 -0.000157 df Au 18.915820 18.749714 13.344851 0.003658 0.000257 -0.004332 df C 6.303867 16.815976 5.407706 0.000048 -0.000031 0.000028 df C 13.916463 9.379095 4.222138 -0.000052 -0.000003 0.000015 df C 8.199626 16.500123 21.823158 -0.000011 -0.000044 -0.000140 df C 13.452669 7.429528 20.774766 -0.000031 0.000062 -0.000077 df C 3.989358 21.836493 18.057898 -0.000143 -0.000108 0.000078 df C 6.380879 26.815777 7.437597 -0.000004 -0.000019 -0.000016 df C 13.859160 17.658794 3.855370 -0.000006 -0.000014 -0.000020 df C 15.485960 24.055666 22.321671 0.000092 0.000055 0.000044 df C 10.752509 29.492115 20.029244 -0.000076 0.000017 -0.000002 df C 21.415114 29.821286 21.749449 0.000022 -0.000012 -0.000078 df C 23.197441 30.320934 5.239416 0.000016 -0.000060 -0.000052 df C 13.189273 28.049859 4.179998 -0.000048 0.000017 -0.000095 df C 20.987421 23.659015 4.003803 -0.000149 0.000024 -0.000129 df C 29.397743 29.840284 8.624095 0.000021 0.000097 -0.000055 df C 28.703891 29.973123 18.778497 0.000158 0.000012 -0.000053 df C 23.789822 19.977060 23.569057 0.000073 -0.000216 -0.000002 df C 30.744761 19.659389 21.677475 -0.000169 -0.000761 -0.000509 df C 26.637954 9.386015 21.720932 0.000131 0.000728 0.000154 df C 27.175709 8.931955 5.636158 0.000051 0.000019 0.000029 df C 30.485001 19.167712 5.378383 -0.000084 0.000040 -0.000098 df C 22.806481 14.825209 4.128659 -0.000086 0.000032 0.000038 df C 18.123044 3.916129 7.528426 -0.000024 0.000029 -0.000002 df C 23.730761 4.088942 18.087607 0.000050 0.000031 -0.000038 df C 21.598528 13.596427 23.289402 0.000207 0.000011 -0.000023 df H 5.198437 15.384648 4.391595 0.000068 -0.000060 -0.000049 df H 8.037997 17.255371 4.369652 -0.000061 0.000115 0.000037 df H 5.184136 18.543965 5.647314 -0.000100 -0.000052 0.000028 df H 12.424194 8.779486 2.912837 0.000005 -0.000016 0.000018 df H 15.591993 8.179666 3.985805 0.000005 0.000014 -0.000018 df H 14.435164 11.350151 3.864190 -0.000009 -0.000005 0.000005 df H 10.228735 16.530347 22.228354 0.000005 0.000002 0.000030 df H 7.244679 15.140980 23.065454 0.000009 0.000006 0.000018 df H 7.409853 18.398055 22.101495 0.000004 0.000011 0.000023 df H 14.923230 5.973177 20.646574 0.000008 -0.000027 0.000011 df H 11.767468 6.651425 21.700239 0.000003 -0.000000 0.000017 df H 14.164909 9.056710 21.835107 0.000001 -0.000011 -0.000001 df H 3.762177 21.951043 20.116075 0.000029 -0.000006 -0.000009 df H 4.510152 19.910883 17.500401 0.000013 -0.000005 -0.000022 df H 2.223073 22.399661 17.128469 0.000006 0.000012 0.000011 df H 4.618141 27.561148 8.237302 -0.000003 -0.000017 -0.000004 df H 6.294763 26.888993 5.367111 -0.000018 -0.000008 -0.000004 df H 7.994361 27.912872 8.132092 -0.000022 -0.000001 0.000010 df H 13.203968 16.509105 5.450915 0.000017 -0.000009 0.000013 df H 15.674885 16.924536 3.175098 -0.000003 0.000005 -0.000003 df H 12.463324 17.634578 2.321450 -0.000019 -0.000003 0.000021 df H 15.916034 25.173845 20.628841 -0.000004 -0.000003 -0.000010 df H 17.258932 23.379399 23.157809 -0.000024 -0.000006 0.000016 df H 14.444027 25.201633 23.702129 -0.000002 0.000001 -0.000005 df H 11.641106 28.092400 21.265782 0.000025 0.000010 0.000022 df H 8.765021 28.985560 19.725386 0.000002 -0.000039 -0.000000 df H 10.887152 31.382038 20.873575 0.000011 -0.000005 0.000003 df H 20.562036 31.392642 22.800979 0.000004 0.000013 -0.000004 df H 23.455891 29.750563 22.111306 -0.000012 0.000021 0.000010 df H 20.555471 28.027876 22.321164 -0.000007 0.000007 -0.000004 df H 22.628255 32.034690 4.219468 -0.000004 -0.000004 -0.000017 df H 22.422065 28.652265 4.303526 -0.000019 0.000031 0.000019 df H 25.263069 30.188058 5.294239 -0.000002 -0.000003 -0.000003 df H 11.299157 27.256357 3.864495 -0.000015 -0.000009 0.000011 df H 14.609089 26.598242 3.785114 -0.000026 -0.000002 0.000010 df H 13.486711 29.695262 2.953900 0.000041 -0.000017 0.000016 df H 21.716727 24.849674 2.469990 0.000024 0.000003 0.000033 df H 20.147414 24.815979 5.504172 -0.000007 0.000020 0.000014 df H 19.552048 22.362762 3.257609 0.000003 -0.000017 0.000024 df H 29.533406 30.078045 6.568738 -0.000019 -0.000003 0.000029 df H 30.941821 30.874916 9.543215 -0.000026 -0.000003 0.000046 df H 27.572841 30.528787 9.320688 -0.000038 -0.000004 0.000003 df H 26.910876 30.545446 17.914989 -0.000066 -0.000014 0.000094 df H 30.262138 31.104415 18.008409 -0.000037 -0.000020 -0.000015 df H 28.619737 30.216725 20.836244 -0.000003 -0.000021 0.000020 df H 22.231045 19.080375 24.595767 0.000083 0.000027 0.000011 df H 25.144170 20.766248 24.925130 -0.000066 0.000013 0.000007 df H 24.708097 18.592360 22.335002 0.000037 0.000071 0.000003 df H 31.166818 21.689968 21.629482 -0.000055 0.000221 0.000228 df H 32.292191 18.638946 22.608360 0.000080 0.000072 0.000014 df H 28.975945 19.345368 22.696474 0.000040 0.000203 0.000021 df H 24.760100 8.505863 21.762881 -0.000027 -0.000226 0.000020 df H 26.670053 11.030920 22.971898 0.000040 -0.000042 -0.000032 df H 28.074599 8.019784 22.334640 -0.000117 -0.000271 -0.000052 df H 26.114570 7.152145 5.696105 -0.000031 -0.000012 -0.000016 df H 28.985698 8.649540 4.664333 0.000009 0.000031 -0.000019 df H 26.057694 10.371419 4.660978 -0.000004 -0.000018 -0.000004 df H 30.859125 21.204898 5.281566 0.000006 -0.000009 -0.000022 df H 28.585228 18.777552 4.656804 0.000022 -0.000018 0.000007 df H 31.899441 18.132662 4.268148 -0.000016 -0.000008 -0.000019 df H 24.049636 14.865927 5.786802 0.000023 -0.000030 -0.000017 df H 22.588313 16.747518 3.386217 -0.000000 0.000012 0.000017 df H 23.593545 13.588092 2.661421 0.000018 0.000013 -0.000022 df H 16.378325 4.795915 8.213816 0.000040 -0.000031 0.000013 df H 18.286744 1.985643 8.266279 0.000033 -0.000017 -0.000007 df H 18.142133 3.871350 5.455731 0.000048 -0.000016 0.000002 df H 25.113089 5.487901 17.437977 -0.000009 0.000027 0.000043 df H 24.060814 2.270927 17.148420 0.000016 -0.000012 0.000030 df H 23.857622 3.844935 20.142825 0.000052 0.000044 -0.000000 df H 23.242703 14.065060 22.123838 -0.000043 0.000053 -0.000001 df H 22.015009 11.993566 24.535504 -0.000032 0.000035 0.000041 df H 21.046636 15.228135 24.437943 -0.000032 -0.000016 -0.000019 df binding energy -20.8199144Ha -566.53894eV -13064.954kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1577743Ha Electrostatic = 5.0956953Ha Exchange-correlation = 7.3369304Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4006880Ha ===================== Total DFT-D energy = -18979.0023244Ha Total Energy Binding E Time Iter Ef -18979.002324Ha -20.8199144Ha 61.7m 14 Df binding energy extrapolated to T=0K -20.8199144 Ha -566.53894 eV Evaluating last optimization step: Predicted energy change = -0.241E-04 Ha Actual energy change = -0.319E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.230623 10.363184 9.420223 2 S 7.183110 11.251406 11.410040 3 Au 8.883104 11.041373 4.614452 4 S 7.587968 11.094153 2.534650 5 Au 9.606528 12.818140 6.933125 6 Au 11.653483 14.100040 8.528589 7 Au 7.321971 13.481116 5.360862 8 Au 7.713845 8.213685 6.934909 9 Au 5.571876 9.406657 8.410520 10 Au 8.268974 5.854460 5.422988 11 Au 12.329329 11.846978 7.117309 12 Au 14.150782 10.543660 8.652662 13 Au 11.815149 14.093756 5.674425 14 Au 14.400521 10.472156 5.805874 15 Au 7.197740 11.085226 6.882642 16 S 4.005377 8.231702 9.811174 17 S 16.311964 9.635076 4.603649 18 Au 12.602346 8.712764 7.118765 19 Au 10.958918 10.956453 9.492567 20 S 11.869820 11.947979 11.502864 21 Au 11.640628 10.432700 4.774380 22 S 12.494596 11.501208 2.746047 23 Au 12.577323 6.288777 8.571422 24 S 11.665780 16.197924 4.500747 25 S 11.099950 16.108216 9.715285 26 Au 10.439911 6.815423 6.923274 27 S 14.497084 5.427634 9.755604 28 Au 12.813333 6.237255 5.728285 29 S 14.740727 5.203112 4.719099 30 S 16.177421 9.818098 9.735324 31 Au 8.325854 5.768852 8.260565 32 S 6.643621 4.384426 9.277159 33 S 6.734216 4.726542 3.944942 34 S 7.063952 15.419280 3.956550 35 Au 10.004132 8.253973 9.376929 36 S 9.978544 6.769100 11.294760 37 Au 9.722482 8.355127 4.665265 38 S 10.399379 7.215219 2.608645 39 Au 7.109408 13.463467 8.167731 40 Au 5.533565 9.407356 5.566931 41 S 3.687009 8.246366 4.542266 42 S 6.492282 15.666268 8.947603 43 Au 5.355322 6.327004 9.530325 44 Au 5.220934 6.501482 4.222319 45 Au 8.794889 15.853669 9.369766 46 Au 9.361906 15.792320 4.274430 47 Au 15.289885 7.646076 9.818794 48 Au 15.485274 7.437325 4.634724 49 Au 10.742660 5.197169 3.762026 50 S 11.076809 2.999929 4.532998 51 Au 10.909450 3.048003 6.861773 52 Au 10.556866 4.814560 10.126098 53 S 10.841427 2.681600 9.172765 54 Au 13.946986 12.882836 3.982332 55 S 15.785537 14.008046 4.939304 56 Au 15.477634 13.950950 7.261985 57 Au 13.681835 12.950599 10.408874 58 S 15.566605 14.094178 9.598793 59 Au 5.607072 11.721766 3.635909 60 S 3.502432 12.425572 4.428172 61 Au 3.645054 12.497748 6.763300 62 Au 5.376365 11.985219 10.097468 63 S 3.403548 12.767613 9.072159 64 Au 10.009821 9.921921 7.061791 65 C 3.335863 8.898631 2.861635 66 C 7.364275 4.963204 2.234259 67 C 4.339055 8.731489 11.548318 68 C 7.118846 3.931537 10.993532 69 C 2.111077 11.555374 9.555828 70 C 3.376616 14.190298 3.935807 71 C 7.333951 9.344632 2.040174 72 C 8.194817 12.729710 11.812120 73 C 5.689983 15.606555 10.599019 74 C 11.332390 15.780745 11.509313 75 C 12.275557 16.045147 2.772580 76 C 6.979463 14.843346 2.211960 77 C 11.106065 12.519812 2.118721 78 C 15.556616 15.790798 4.563675 79 C 15.189445 15.861094 9.937152 80 C 12.589032 10.571405 12.472208 81 C 16.269427 10.403300 11.471226 82 C 14.096198 4.966865 11.494222 83 C 14.380766 4.726587 2.982526 84 C 16.131968 10.143116 2.846117 85 C 12.068670 7.845163 2.184792 86 C 9.590302 2.072326 3.983871 87 C 12.557778 2.163775 9.571549 88 C 11.429449 7.194920 12.324221 89 H 2.750894 8.141205 2.323932 90 H 4.253525 9.131149 2.312321 91 H 2.743327 9.813044 2.988430 92 H 6.574600 4.645904 1.541407 93 H 8.250927 4.328493 2.109197 94 H 7.638760 6.006241 2.044841 95 H 5.412814 8.747483 11.762738 96 H 3.833719 8.012262 12.205713 97 H 3.921125 9.735831 11.695608 98 H 7.897033 3.160869 10.925697 99 H 6.227076 3.519783 11.483272 100 H 7.495747 4.792604 11.554641 101 H 1.990858 11.615992 10.644969 102 H 2.386670 10.536385 9.260813 103 H 1.176400 11.853390 9.063996 104 H 2.443815 14.584732 4.358992 105 H 3.331045 14.229042 2.840153 106 H 4.230434 14.770856 4.303318 107 H 6.987239 8.736242 2.884500 108 H 8.294792 8.956079 1.680189 109 H 6.595307 9.331817 1.228458 110 H 8.422402 13.321425 10.916313 111 H 9.133034 12.371845 12.254585 112 H 7.643450 13.336130 12.542627 113 H 6.160208 14.865858 11.253367 114 H 4.638250 15.338498 10.438225 115 H 5.761233 16.606660 11.045820 116 H 10.880961 16.612271 12.065758 117 H 12.412323 15.743320 11.700799 118 H 10.877487 14.831713 11.811851 119 H 11.974357 16.952028 2.232846 120 H 11.865246 15.162126 2.277328 121 H 13.368641 15.974832 2.801591 122 H 5.979257 14.423443 2.045002 123 H 7.730797 14.075183 2.002996 124 H 7.136860 15.714056 1.563137 125 H 11.491997 13.149881 1.307062 126 H 10.661552 13.132051 2.912683 127 H 10.346498 11.833864 1.723853 128 H 15.628406 15.916616 3.476026 129 H 16.373706 16.338302 5.050052 130 H 14.590919 16.155139 4.932296 131 H 14.240622 16.163954 9.480204 132 H 16.014034 16.459748 9.529640 133 H 15.144913 15.990002 11.026066 134 H 11.764163 10.096899 13.015519 135 H 13.305722 10.989025 13.189811 136 H 13.074962 9.838653 11.819174 137 H 16.492770 11.477837 11.445829 138 H 17.088291 9.863305 11.963829 139 H 15.333410 10.237128 12.010457 140 H 13.102481 4.501109 11.516421 141 H 14.113184 5.837311 12.156205 142 H 14.856438 4.243887 11.818983 143 H 13.819235 3.784752 3.014249 144 H 15.338571 4.577139 2.468259 145 H 13.789138 5.488319 2.466484 146 H 16.329946 11.221149 2.794884 147 H 15.126651 9.936653 2.464275 148 H 16.880457 9.595392 2.258606 149 H 12.726519 7.866710 3.062244 150 H 11.953220 8.862405 1.791909 151 H 12.485166 7.190509 1.408363 152 H 8.667036 2.537889 4.346564 153 H 9.676928 1.050757 4.374327 154 H 9.600403 2.048630 2.887049 155 H 13.289274 2.904072 9.227780 156 H 12.732434 1.201723 9.074553 157 H 12.624910 2.034652 10.659124 158 H 12.299509 7.442909 11.707431 159 H 11.649841 6.346722 12.983630 160 H 11.137400 8.058382 12.932002 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.248E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105725 Norm of Displacement of Cartesian Coordinates: 0.149198 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 138 -18979.0023244 -0.0000319 0.000456 0.032608 Step 138 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.319068E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.455810E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.326078E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601452Ha -20.4190423Ha 1.49E-02 61.8m 1 Ef -18978.594448Ha -20.4120379Ha 1.16E-02 61.8m 2 Ef -18978.602445Ha -20.4200352Ha 2.54E-03 61.8m 3 Ef -18978.601746Ha -20.4193357Ha 1.23E-03 61.8m 4 Ef -18978.601641Ha -20.4192305Ha 8.58E-04 61.9m 5 Ef -18978.601600Ha -20.4191902Ha 5.86E-04 61.9m 6 Ef -18978.601596Ha -20.4191859Ha 8.98E-05 61.9m 7 Ef -18978.601615Ha -20.4192052Ha 3.93E-05 61.9m 8 Ef -18978.601620Ha -20.4192096Ha 1.83E-05 61.9m 9 Ef -18978.601621Ha -20.4192109Ha 1.08E-05 62.0m 10 Ef -18978.601622Ha -20.4192119Ha 6.51E-06 62.0m 11 Ef -18978.601623Ha -20.4192132Ha 2.33E-06 62.0m 12 Ef -18978.601624Ha -20.4192137Ha 9.85E-07 62.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17177Ha -4.674eV Energy of Lowest Unoccupied Molecular Orbital: -0.12078Ha -3.286eV 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 15.558723 19.582924 17.802757 0.000099 -0.000346 -0.000019 df S 13.582349 21.272299 21.562341 -0.000047 -0.000116 0.000099 df Au 16.788419 20.868300 8.723289 0.000236 -0.000211 0.000176 df S 14.338322 20.967332 4.795567 -0.000235 0.000064 0.000048 df Au 18.150855 24.223742 13.097933 -0.000532 0.000023 -0.000609 df Au 22.016750 26.642706 16.116180 0.003505 0.002580 0.003030 df Au 13.834431 25.480202 10.128165 -0.000665 0.003422 -0.000436 df Au 14.581327 15.519066 13.106720 -0.000693 -0.000212 0.000877 df Au 10.534434 17.777841 15.896288 -0.002323 -0.001871 -0.000074 df Au 15.621766 11.061795 10.247985 -0.002745 -0.002056 0.000097 df Au 23.297074 22.384908 13.449154 -0.001932 0.000448 -0.000809 df Au 26.736846 19.922091 16.352777 -0.000496 0.000362 -0.000378 df Au 22.328793 26.630975 10.722833 0.000591 -0.002907 -0.000035 df Au 27.213779 19.789007 10.976588 0.000654 -0.000355 0.000064 df Au 13.606158 20.948661 13.009097 -0.000553 -0.000682 0.001697 df S 7.573080 15.555509 18.539927 -0.000243 -0.000238 0.000223 df S 30.832872 18.209355 8.716811 0.000165 0.000113 -0.000286 df Au 23.816614 16.460513 13.449453 -0.000503 -0.000874 0.001741 df Au 20.713976 20.699699 17.942803 -0.002177 0.001869 0.000072 df S 22.432753 22.570630 21.743444 0.000938 -0.000456 -0.000339 df Au 21.999434 19.711415 9.024055 0.000317 0.000245 0.000223 df S 23.616494 21.727215 5.190553 0.000042 0.000010 -0.000129 df Au 23.766936 11.885404 16.198908 0.000305 -0.000598 -0.000083 df S 22.052927 30.605913 8.501994 0.000186 0.000124 0.000116 df S 20.971998 30.438679 18.355343 -0.002165 0.000127 -0.001693 df Au 19.727559 12.873461 13.078907 0.000097 -0.000278 -0.000016 df S 27.396374 10.259966 18.439155 0.000106 -0.000708 0.000156 df Au 24.216420 11.784939 10.825243 -0.001473 0.000404 -0.000003 df S 27.857967 9.834895 8.916366 0.000439 -0.000122 -0.000415 df S 30.572565 18.555017 18.391234 0.000410 0.000849 0.000329 df Au 15.732439 10.897764 15.611100 0.002737 0.002185 -0.000127 df S 12.551514 8.282189 17.529488 0.000169 0.000259 0.000184 df S 12.719099 8.929719 7.457833 0.000169 0.000182 0.000118 df S 13.349661 29.145304 7.476925 -0.000027 -0.000416 0.000233 df Au 18.904813 15.594648 17.720926 -0.002937 0.000805 0.000466 df S 18.850619 12.786316 21.342987 0.001731 -0.000303 -0.000277 df Au 18.368833 15.790194 8.817617 0.000058 0.000216 0.000120 df S 19.642163 13.634958 4.928122 0.000138 -0.000246 -0.000128 df Au 13.434044 25.447873 15.431580 0.000930 -0.003484 -0.000037 df Au 10.461947 17.777051 10.521418 0.003033 0.002113 -0.000014 df S 6.968778 15.587906 8.588849 0.000058 0.000178 -0.000134 df S 12.264350 29.612855 16.901135 -0.000042 -0.000092 -0.000161 df Au 10.120923 11.954881 18.008485 -0.000058 -0.000054 -0.000239 df Au 9.862058 12.285717 7.985700 -0.000310 -0.000230 -0.000263 df Au 16.616245 29.964562 17.697700 0.000093 0.000385 0.000401 df Au 17.695732 29.844593 8.076478 -0.000101 0.000259 0.000061 df Au 28.888405 14.454953 18.549043 -0.000116 0.000121 0.000239 df Au 29.265919 14.056337 8.764518 -0.000516 0.000056 0.000788 df Au 20.296450 9.823693 7.108203 -0.000065 -0.000052 -0.000025 df S 20.931211 5.671787 8.564519 0.000068 0.000255 -0.000167 df Au 20.617787 5.757879 12.966031 0.000120 -0.000077 -0.000044 df Au 19.950202 9.094435 19.133028 -0.000039 0.000067 0.000100 df S 20.489424 5.063424 17.332563 0.000072 0.000002 0.000162 df Au 26.359075 24.340709 7.527225 0.000056 -0.000019 0.000022 df S 29.831799 26.470282 9.336929 -0.000074 -0.000177 0.000088 df Au 29.246814 26.367040 13.725856 -0.000025 0.000236 -0.000015 df Au 25.851927 24.470481 19.670383 0.000195 -0.000754 0.000253 df S 29.408249 26.640953 18.141575 -0.000240 0.000191 -0.000029 df Au 10.594712 22.155023 6.873535 0.000020 -0.000095 -0.000129 df S 6.618199 23.486173 8.368960 0.000054 0.000007 0.000141 df Au 6.887208 23.618891 12.781290 0.000024 0.000039 -0.000071 df Au 10.165911 22.652096 19.081011 0.000130 0.000147 0.000019 df S 6.434028 24.125668 17.145478 -0.000071 -0.000056 -0.000113 df Au 18.920596 18.747498 13.347105 0.003750 0.000205 -0.004386 df C 6.308267 16.815588 5.410927 0.000088 -0.000138 0.000143 df C 13.907522 9.377381 4.224264 -0.000056 -0.000013 0.000007 df C 8.206409 16.500271 21.822687 0.000007 -0.000005 -0.000068 df C 13.449769 7.425798 20.773227 -0.000026 0.000058 -0.000007 df C 3.994016 21.833710 18.061361 -0.000096 -0.000112 0.000071 df C 6.382809 26.821498 7.439868 0.000041 -0.000021 0.000005 df C 13.856245 17.662312 3.859466 -0.000013 0.000039 -0.000016 df C 15.494069 24.068236 22.312887 0.000089 0.000081 -0.000016 df C 10.750217 29.498127 20.022702 -0.000055 0.000006 -0.000021 df C 21.403386 29.817640 21.746376 0.000020 -0.000004 -0.000087 df C 23.204183 30.312778 5.235855 0.000123 -0.000011 -0.000095 df C 13.187634 28.059540 4.179324 -0.000045 0.000011 -0.000120 df C 20.992095 23.651068 4.003276 -0.000207 0.000062 -0.000124 df C 29.403248 29.838157 8.620170 0.000071 0.000137 -0.000033 df C 28.684791 29.977866 18.778977 0.000112 -0.000005 -0.000148 df C 23.793597 19.967399 23.572358 0.000220 -0.000280 0.000035 df C 30.746708 19.658738 21.671033 -0.000040 -0.001056 -0.000689 df C 26.633948 9.383423 21.720185 0.000037 0.000795 -0.000032 df C 27.174841 8.937575 5.634207 -0.000084 0.000011 0.000017 df C 30.511853 19.175125 5.395676 -0.000036 0.000043 -0.000065 df C 22.794773 14.826076 4.120384 -0.000050 0.000042 0.000017 df C 18.122030 3.916503 7.528388 -0.000130 -0.000083 -0.000077 df C 23.732808 4.083610 18.083023 -0.000062 -0.000013 -0.000107 df C 21.586620 13.589307 23.297338 0.000222 0.000015 -0.000023 df H 5.184308 15.392022 4.404427 0.000037 -0.000043 -0.000031 df H 8.044258 17.231156 4.365846 -0.000063 0.000154 0.000025 df H 5.207703 18.556583 5.645235 -0.000091 -0.000031 -0.000004 df H 12.413664 8.779689 2.915903 0.000010 -0.000008 0.000021 df H 15.581683 8.176441 3.986007 0.000009 0.000010 -0.000016 df H 14.427687 11.348145 3.866683 -0.000004 0.000001 0.000002 df H 10.235942 16.529596 22.225675 0.000001 -0.000009 0.000019 df H 7.252143 15.141735 23.066151 0.000016 0.000005 0.000022 df H 7.417630 18.398572 22.101076 0.000003 0.000008 0.000018 df H 14.918947 5.968136 20.644513 0.000004 -0.000022 0.000007 df H 11.764159 6.649535 21.699372 0.000011 0.000005 0.000008 df H 14.164078 9.052592 21.832714 0.000009 -0.000013 -0.000009 df H 3.766560 21.949772 20.119438 0.000012 0.000012 -0.000008 df H 4.515936 19.908091 17.505147 0.000004 0.000015 -0.000020 df H 2.227304 22.394936 17.131586 0.000013 0.000012 0.000010 df H 4.619222 27.567390 8.237334 -0.000016 -0.000008 -0.000019 df H 6.299041 26.895363 5.369297 -0.000021 -0.000009 -0.000011 df H 7.995837 27.917716 8.136626 -0.000034 -0.000005 0.000011 df H 13.199915 16.512223 5.454315 0.000014 -0.000020 0.000018 df H 15.671498 16.926688 3.179462 -0.000010 -0.000000 -0.000000 df H 12.461048 17.639740 2.324982 -0.000008 -0.000008 0.000017 df H 15.920384 25.183474 20.617169 -0.000013 -0.000011 -0.000005 df H 17.268635 23.394339 23.147603 -0.000026 -0.000008 0.000034 df H 14.453992 25.216036 23.693235 0.000003 -0.000016 0.000011 df H 11.637855 28.095500 21.256620 0.000014 0.000004 0.000012 df H 8.762029 28.994011 19.719437 0.000003 -0.000034 -0.000001 df H 10.887530 31.386517 20.870122 0.000014 -0.000009 0.000023 df H 20.552558 31.390657 22.797230 -0.000006 -0.000001 0.000003 df H 23.443246 29.740775 22.111976 -0.000012 0.000010 0.000013 df H 20.537807 28.026304 22.315769 -0.000022 0.000007 0.000004 df H 22.637419 32.026664 4.214875 -0.000022 -0.000016 -0.000013 df H 22.425373 28.644714 4.301485 -0.000036 0.000006 0.000001 df H 25.269451 30.175952 5.290729 -0.000035 -0.000010 0.000010 df H 11.293016 27.277936 3.861652 -0.000021 0.000019 0.000014 df H 14.599292 26.599742 3.784951 -0.000028 -0.000019 0.000015 df H 13.495372 29.704127 2.954899 0.000057 -0.000023 0.000032 df H 21.720119 24.838025 2.465955 0.000020 0.000004 0.000028 df H 20.154172 24.811476 5.502058 0.000002 0.000008 0.000001 df H 19.555355 22.353712 3.261739 0.000013 -0.000015 0.000026 df H 29.540693 30.071186 6.564349 -0.000040 -0.000012 0.000022 df H 30.947626 30.873057 9.538378 -0.000029 -0.000007 0.000033 df H 27.578313 30.530218 9.313241 -0.000046 -0.000005 -0.000014 df H 26.895575 30.547721 17.906071 -0.000058 -0.000018 0.000094 df H 30.246314 31.112568 18.020628 -0.000006 -0.000031 0.000045 df H 28.588534 30.219028 20.836508 -0.000016 -0.000009 0.000030 df H 22.235474 19.074552 24.603587 0.000043 0.000058 0.000026 df H 25.152659 20.754645 24.924718 -0.000106 0.000014 0.000025 df H 24.704826 18.580392 22.335750 -0.000027 0.000048 -0.000012 df H 31.164052 21.690537 21.624103 -0.000134 0.000281 0.000254 df H 32.296009 18.641468 22.602067 0.000083 0.000123 -0.000002 df H 28.977908 19.343818 22.690005 -0.000022 0.000306 -0.000000 df H 24.762006 8.490876 21.756655 0.000071 -0.000308 0.000050 df H 26.651310 11.027226 22.972579 0.000003 -0.000069 -0.000091 df H 28.076221 8.024746 22.337854 -0.000146 -0.000370 -0.000060 df H 26.113559 7.157873 5.693689 0.000018 -0.000040 -0.000007 df H 28.984191 8.654841 4.661088 0.000022 0.000019 -0.000033 df H 26.057642 10.378803 4.660826 0.000035 -0.000001 -0.000005 df H 30.888085 21.212211 5.304794 0.000004 -0.000014 -0.000020 df H 28.615799 18.787631 4.662458 0.000008 -0.000026 -0.000003 df H 31.932049 18.140989 4.291924 -0.000010 -0.000006 -0.000014 df H 24.040859 14.867581 5.776212 0.000014 -0.000027 -0.000015 df H 22.574765 16.748192 3.377995 -0.000004 0.000015 0.000015 df H 23.578832 13.588674 2.651829 0.000005 0.000014 -0.000021 df H 16.377477 4.796706 8.213679 0.000047 -0.000013 0.000025 df H 18.286876 1.986997 8.268403 0.000040 0.000001 0.000009 df H 18.141079 3.870027 5.455808 0.000057 -0.000017 0.000023 df H 25.115452 5.482230 17.432820 0.000027 0.000043 0.000023 df H 24.061776 2.265804 17.143156 0.000029 -0.000003 0.000054 df H 23.861544 3.838452 20.138034 0.000063 0.000029 0.000006 df H 23.233751 14.059687 22.136741 -0.000044 0.000052 -0.000015 df H 21.999363 11.984511 24.542172 -0.000068 0.000032 0.000058 df H 21.031333 15.219133 24.447155 -0.000034 -0.000022 0.000022 df binding energy -20.8199464Ha -566.53981eV -13064.974kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1441643Ha Electrostatic = 5.0821603Ha Exchange-correlation = 7.3368679Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007327Ha ===================== Total DFT-D energy = -18979.0023564Ha Total Energy Binding E Time Iter Ef -18979.002356Ha -20.8199464Ha 62.1m 14 Df binding energy extrapolated to T=0K -20.8199464 Ha -566.53981 eV Evaluating last optimization step: Predicted energy change = -0.248E-04 Ha Actual energy change = -0.320E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.233322 10.362837 9.420813 2 S 7.187469 11.256816 11.410300 3 Au 8.884049 11.043029 4.616166 4 S 7.587513 11.095434 2.537705 5 Au 9.605019 12.818652 6.931128 6 Au 11.650762 14.098713 8.528315 7 Au 7.320866 13.483542 5.359594 8 Au 7.716106 8.212336 6.935778 9 Au 5.574583 9.407628 8.411953 10 Au 8.266682 5.853650 5.423000 11 Au 12.328281 11.845583 7.116986 12 Au 14.148530 10.542316 8.653517 13 Au 11.815888 14.092505 5.674279 14 Au 14.400912 10.471892 5.808560 15 Au 7.200069 11.085554 6.884118 16 S 4.007501 8.231621 9.810907 17 S 16.316053 9.635976 4.612738 18 Au 12.603209 8.710529 7.117144 19 Au 10.961364 10.953809 9.494922 20 S 11.870901 11.943863 11.506135 21 Au 11.641599 10.430832 4.775324 22 S 12.497310 11.497547 2.746722 23 Au 12.576921 6.289485 8.572093 24 S 11.669906 16.195951 4.499062 25 S 11.097904 16.107455 9.713229 26 Au 10.439375 6.812342 6.921060 27 S 14.497537 5.429340 9.757581 28 Au 12.814777 6.236321 5.728472 29 S 14.741801 5.204402 4.718338 30 S 16.178305 9.818892 9.732222 31 Au 8.325248 5.766849 8.261038 32 S 6.641975 4.382746 9.276205 33 S 6.730657 4.725404 3.946515 34 S 7.064336 15.423031 3.956618 35 Au 10.003996 8.252332 9.377510 36 S 9.975318 6.766227 11.294222 37 Au 9.720368 8.355811 4.666082 38 S 10.394185 7.215309 2.607850 39 Au 7.108990 13.466435 8.166041 40 Au 5.536224 9.407210 5.567695 41 S 3.687719 8.248765 4.545023 42 S 6.490015 15.670448 8.943695 43 Au 5.355762 6.326251 9.529680 44 Au 5.218776 6.501322 4.225850 45 Au 8.792938 15.856563 9.365219 46 Au 9.364178 15.793079 4.273888 47 Au 15.287085 7.649232 9.815731 48 Au 15.486857 7.438293 4.637983 49 Au 10.740419 5.198474 3.761499 50 S 11.076320 3.001380 4.532148 51 Au 10.910463 3.046938 6.861328 52 Au 10.557192 4.812568 10.124763 53 S 10.842536 2.679449 9.171997 54 Au 13.948622 12.880549 3.983236 55 S 15.786308 14.007470 4.940890 56 Au 15.476748 13.952837 7.263410 57 Au 13.680250 12.949221 10.409118 58 S 15.562175 14.097785 9.600108 59 Au 5.606480 11.723933 3.637318 60 S 3.502200 12.428348 4.428663 61 Au 3.644553 12.498579 6.763567 62 Au 5.379568 11.986973 10.097236 63 S 3.404741 12.766754 9.072996 64 Au 10.012348 9.920749 7.062984 65 C 3.338191 8.898426 2.863339 66 C 7.359544 4.962296 2.235384 67 C 4.342645 8.731568 11.548068 68 C 7.117311 3.929563 10.992718 69 C 2.113542 11.553902 9.557661 70 C 3.377637 14.193325 3.937009 71 C 7.332409 9.346493 2.042342 72 C 8.199108 12.736362 11.807472 73 C 5.688770 15.609736 10.595558 74 C 11.326184 15.778815 11.507686 75 C 12.279125 16.040831 2.770695 76 C 6.978595 14.848469 2.211603 77 C 11.108538 12.515606 2.118443 78 C 15.559529 15.789673 4.561598 79 C 15.179338 15.863603 9.937407 80 C 12.591029 10.566292 12.473954 81 C 16.270457 10.402956 11.467817 82 C 14.094079 4.965494 11.493827 83 C 14.380306 4.729561 2.981494 84 C 16.146177 10.147039 2.855269 85 C 12.062474 7.845622 2.180413 86 C 9.589765 2.072524 3.983851 87 C 12.558861 2.160953 9.569124 88 C 11.423147 7.191151 12.328420 89 H 2.743418 8.145107 2.330723 90 H 4.256838 9.118335 2.310306 91 H 2.755798 9.819721 2.987330 92 H 6.569028 4.646011 1.543030 93 H 8.245472 4.326786 2.109304 94 H 7.634803 6.005180 2.046161 95 H 5.416627 8.747086 11.761320 96 H 3.837669 8.012661 12.206082 97 H 3.925241 9.736105 11.695386 98 H 7.894767 3.158202 10.924606 99 H 6.225325 3.518782 11.482813 100 H 7.495307 4.790425 11.553374 101 H 1.993178 11.615319 10.646748 102 H 2.389730 10.534908 9.263325 103 H 1.178638 11.850890 9.065645 104 H 2.444387 14.588035 4.359009 105 H 3.333309 14.232413 2.841310 106 H 4.231215 14.773419 4.305717 107 H 6.985094 8.737892 2.886299 108 H 8.293000 8.957218 1.682499 109 H 6.594103 9.334548 1.230327 110 H 8.424704 13.326520 10.910136 111 H 9.138168 12.379751 12.249184 112 H 7.648723 13.343751 12.537920 113 H 6.158488 14.867499 11.248519 114 H 4.636666 15.342970 10.435077 115 H 5.761433 16.609030 11.043993 116 H 10.875945 16.611220 12.063774 117 H 12.405632 15.738140 11.701154 118 H 10.868139 14.830881 11.808997 119 H 11.979206 16.947781 2.230416 120 H 11.866996 15.158130 2.276248 121 H 13.372018 15.968426 2.799733 122 H 5.976007 14.434862 2.043498 123 H 7.725612 14.075977 2.002910 124 H 7.141443 15.718747 1.563665 125 H 11.493792 13.143717 1.304927 126 H 10.665129 13.129668 2.911563 127 H 10.348248 11.829075 1.726038 128 H 15.632261 15.912986 3.473704 129 H 16.376778 16.337318 5.047492 130 H 14.593815 16.155896 4.928355 131 H 14.232525 16.165158 9.475485 132 H 16.005660 16.464062 9.536105 133 H 15.128400 15.991221 11.026205 134 H 11.766506 10.093818 13.019658 135 H 13.310214 10.982885 13.189593 136 H 13.073231 9.832320 11.819570 137 H 16.491306 11.478138 11.442983 138 H 17.090312 9.864640 11.960499 139 H 15.334448 10.236307 12.007034 140 H 13.103489 4.493178 11.513126 141 H 14.103266 5.835357 12.156565 142 H 14.857296 4.246513 11.820683 143 H 13.818700 3.787783 3.012970 144 H 15.337773 4.579945 2.466542 145 H 13.789110 5.492226 2.466403 146 H 16.345271 11.225019 2.807176 147 H 15.142829 9.941986 2.467267 148 H 16.897712 9.599798 2.271188 149 H 12.721875 7.867585 3.056640 150 H 11.946051 8.862762 1.787558 151 H 12.477381 7.190817 1.403288 152 H 8.666588 2.538308 4.346492 153 H 9.676998 1.051474 4.375450 154 H 9.599846 2.047930 2.887089 155 H 13.290525 2.901071 9.225051 156 H 12.732943 1.199012 9.071767 157 H 12.626985 2.031221 10.656589 158 H 12.294771 7.440066 11.714259 159 H 11.641561 6.341930 12.987158 160 H 11.129302 8.053618 12.936878 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.246E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099060 Norm of Displacement of Cartesian Coordinates: 0.152899 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 139 -18979.0023564 -0.0000320 0.000470 0.033839 Step 139 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.320055E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.469805E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.338387E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601465Ha -20.4190554Ha 1.49E-02 62.2m 1 Ef -18978.594454Ha -20.4120436Ha 1.16E-02 62.2m 2 Ef -18978.602447Ha -20.4200374Ha 2.54E-03 62.2m 3 Ef -18978.601748Ha -20.4193382Ha 1.24E-03 62.3m 4 Ef -18978.601643Ha -20.4192325Ha 8.58E-04 62.3m 5 Ef -18978.601602Ha -20.4191920Ha 5.86E-04 62.3m 6 Ef -18978.601598Ha -20.4191875Ha 8.98E-05 62.3m 7 Ef -18978.601617Ha -20.4192070Ha 3.93E-05 62.3m 8 Ef -18978.601621Ha -20.4192113Ha 1.83E-05 62.4m 9 Ef -18978.601623Ha -20.4192126Ha 1.08E-05 62.4m 10 Ef -18978.601624Ha -20.4192136Ha 6.55E-06 62.4m 11 Ef -18978.601625Ha -20.4192149Ha 2.34E-06 62.4m 12 Ef -18978.601625Ha -20.4192154Ha 9.87E-07 62.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17174Ha -4.673eV Energy of Lowest Unoccupied Molecular Orbital: -0.12076Ha -3.286eV 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 15.562745 19.583612 17.803469 0.000155 -0.000409 -0.000120 df S 13.588929 21.283021 21.561924 -0.000044 -0.000040 0.000200 df Au 16.790004 20.872602 8.726745 0.000173 -0.000148 0.000184 df S 14.337998 20.971236 4.801598 -0.000247 0.000020 0.000176 df Au 18.148569 24.224666 13.096516 -0.000642 0.000038 -0.000641 df Au 22.011979 26.639384 16.117221 0.003424 0.002665 0.003063 df Au 13.833714 25.485493 10.128053 -0.000669 0.003420 -0.000362 df Au 14.584944 15.517306 13.107794 -0.000610 -0.000347 0.000821 df Au 10.538317 17.779540 15.898594 -0.002409 -0.001908 0.000042 df Au 15.616644 11.060579 10.247433 -0.002757 -0.002032 0.000086 df Au 23.295536 22.381864 13.450284 -0.001861 0.000353 -0.000865 df Au 26.732832 19.918953 16.356143 -0.000509 0.000328 -0.000393 df Au 22.330927 26.627386 10.723955 0.000565 -0.002901 0.000037 df Au 27.215538 19.787017 10.982189 0.000655 -0.000411 0.000204 df Au 13.609928 20.949799 13.011452 -0.000428 -0.000753 0.001679 df S 7.578269 15.555501 18.540062 -0.000209 -0.000286 0.000082 df S 30.841748 18.207941 8.734982 0.000141 0.000206 -0.000378 df Au 23.817998 16.456709 13.447332 -0.000427 -0.000910 0.001715 df Au 20.718877 20.695000 17.947523 -0.002174 0.001902 0.000157 df S 22.436339 22.563242 21.749499 0.000818 -0.000547 -0.000269 df Au 22.000699 19.707396 9.026146 0.000293 0.000250 0.000248 df S 23.621767 21.718470 5.192410 -0.000006 -0.000062 -0.000155 df Au 23.766751 11.888309 16.201211 0.000416 -0.000487 -0.000035 df S 22.058904 30.599951 8.499326 0.000411 0.000100 0.000121 df S 20.967617 30.435581 18.354105 -0.002136 0.000094 -0.001777 df Au 19.726647 12.868854 13.075369 0.000028 -0.000278 -0.000226 df S 27.397147 10.265472 18.443901 0.000298 -0.000462 0.000564 df Au 24.220367 11.783690 10.826252 -0.001241 0.000377 -0.000088 df S 27.859734 9.835117 8.917220 0.000382 0.000012 -0.000337 df S 30.573954 18.555439 18.387212 0.000300 0.000498 0.000454 df Au 15.730149 10.893765 15.610741 0.002664 0.002152 -0.000024 df S 12.546877 8.276983 17.524828 0.000061 0.000279 0.000122 df S 12.710997 8.927744 7.460714 0.000135 0.000164 0.000096 df S 13.348917 29.153091 7.478258 -0.000253 -0.000363 0.000150 df Au 18.903363 15.592000 17.722149 -0.002992 0.000921 0.000551 df S 18.842693 12.780182 21.341252 0.001726 -0.000234 -0.000214 df Au 18.364696 15.791848 8.819119 0.000033 0.000260 0.000159 df S 19.632596 13.636289 4.927146 0.000120 -0.000322 -0.000143 df Au 13.431914 25.454259 15.428363 0.000944 -0.003428 -0.000032 df Au 10.465865 17.777465 10.522820 0.002941 0.002009 -0.000108 df S 6.969459 15.593427 8.594236 0.000177 0.000225 -0.000126 df S 12.259546 29.621320 16.893912 -0.000044 -0.000025 -0.000134 df Au 10.121264 11.952311 18.006297 -0.000046 -0.000060 -0.000255 df Au 9.856834 12.285836 7.992646 -0.000359 -0.000181 -0.000260 df Au 16.611759 29.969684 17.690273 0.000088 0.000396 0.000379 df Au 17.698423 29.845019 8.077036 -0.000099 0.000271 0.000074 df Au 28.883903 14.461094 18.544019 -0.000152 0.000332 -0.000153 df Au 29.270117 14.055490 8.772719 -0.000600 -0.000072 0.000844 df Au 20.292216 9.827263 7.107939 -0.000056 0.000058 -0.000071 df S 20.930055 5.675230 8.563381 0.000103 0.000274 -0.000143 df Au 20.618018 5.758293 12.965019 0.000150 -0.000075 0.000056 df Au 19.949082 9.090205 19.129393 0.000015 -0.000009 0.000012 df S 20.489925 5.059297 17.329884 0.000057 -0.000020 0.000139 df Au 26.362757 24.335258 7.528042 0.000022 -0.000023 -0.000005 df S 29.834003 26.469044 9.337671 -0.000025 -0.000085 0.000102 df Au 29.245781 26.369190 13.726354 -0.000032 0.000207 0.000001 df Au 25.851482 24.469195 19.671060 0.000343 -0.000636 0.000133 df S 29.402768 26.647137 18.141838 -0.000206 0.000206 -0.000018 df Au 10.593886 22.159826 6.877294 -0.000022 -0.000086 -0.000121 df S 6.617231 23.491681 8.369532 0.000118 0.000008 0.000114 df Au 6.885032 23.621525 12.781682 0.000003 0.000031 -0.000157 df Au 10.170129 22.656359 19.080327 0.000164 0.000141 0.000024 df S 6.434850 24.125272 17.146981 -0.000146 -0.000095 -0.000044 df Au 18.924559 18.745832 13.349557 0.003823 0.000161 -0.004441 df C 6.314697 16.815644 5.413203 0.000091 -0.000275 0.000228 df C 13.897988 9.375626 4.226529 -0.000036 -0.000019 0.000000 df C 8.214889 16.500144 21.822919 0.000019 0.000038 0.000038 df C 13.445327 7.417746 20.768281 -0.000011 0.000031 0.000068 df C 3.998121 21.831316 18.064171 -0.000009 -0.000066 0.000039 df C 6.383415 26.827330 7.441485 0.000059 -0.000022 0.000021 df C 13.854148 17.667279 3.863551 -0.000016 0.000076 0.000000 df C 15.500373 24.081159 22.303277 0.000042 0.000073 -0.000065 df C 10.746954 29.506249 20.016112 -0.000011 -0.000011 -0.000031 df C 21.391230 29.811231 21.745849 0.000005 -0.000002 -0.000055 df C 23.207254 30.303840 5.232338 0.000167 0.000034 -0.000110 df C 13.184947 28.069145 4.180259 -0.000024 -0.000000 -0.000099 df C 20.997785 23.642321 4.004287 -0.000179 0.000081 -0.000053 df C 29.406100 29.835599 8.615797 0.000083 0.000115 0.000009 df C 28.670552 29.982523 18.777073 0.000013 -0.000027 -0.000166 df C 23.797020 19.956532 23.573645 0.000271 -0.000223 0.000055 df C 30.752761 19.665288 21.664899 0.000104 -0.000874 -0.000580 df C 26.632009 9.383291 21.721310 -0.000082 0.000481 -0.000245 df C 27.173859 8.940888 5.634578 -0.000174 -0.000004 -0.000001 df C 30.540126 19.179552 5.414290 0.000031 0.000022 -0.000020 df C 22.783733 14.827073 4.112680 -0.000000 0.000046 -0.000011 df C 18.120796 3.918356 7.528560 -0.000169 -0.000170 -0.000114 df C 23.734112 4.080219 18.076948 -0.000151 -0.000033 -0.000122 df C 21.573709 13.579398 23.303850 0.000140 0.000006 -0.000020 df H 5.171888 15.400678 4.416066 -0.000012 -0.000001 0.000008 df H 8.054027 17.204197 4.362873 -0.000026 0.000197 0.000017 df H 5.235236 18.570631 5.640779 -0.000068 -0.000009 -0.000050 df H 12.402734 8.780191 2.918680 0.000008 0.000002 0.000016 df H 15.570489 8.172674 3.987023 0.000006 0.000000 -0.000004 df H 14.420124 11.345975 3.869412 -0.000003 0.000007 -0.000002 df H 10.244907 16.528415 22.223351 -0.000002 -0.000015 0.000002 df H 7.261188 15.142094 23.067305 0.000016 0.000003 0.000017 df H 7.427242 18.398841 22.101431 0.000003 0.000001 0.000008 df H 14.913127 5.958929 20.637980 -0.000003 -0.000011 0.000001 df H 11.759247 6.642717 21.694500 0.000015 0.000012 -0.000000 df H 14.161674 9.043444 21.828078 0.000020 -0.000011 -0.000013 df H 3.769990 21.948377 20.122157 -0.000006 0.000017 -0.000003 df H 4.521878 19.905806 17.509342 -0.000004 0.000023 -0.000012 df H 2.230724 22.389717 17.133985 0.000014 0.000003 0.000012 df H 4.618841 27.573345 8.236758 -0.000029 -0.000000 -0.000027 df H 6.302133 26.901643 5.370834 -0.000016 -0.000013 -0.000013 df H 7.995827 27.923016 8.140401 -0.000040 -0.000010 0.000010 df H 13.196397 16.516736 5.457522 0.000004 -0.000027 0.000017 df H 15.669032 16.930395 3.183963 -0.000013 -0.000005 -0.000002 df H 12.459799 17.646473 2.328295 0.000002 -0.000013 0.000011 df H 15.922867 25.193603 20.604742 -0.000011 -0.000016 0.000003 df H 17.276839 23.409799 23.136102 -0.000016 -0.000004 0.000036 df H 14.462319 25.230877 23.683559 0.000006 -0.000024 0.000017 df H 11.632902 28.100924 21.248134 -0.000001 -0.000002 -0.000001 df H 8.757886 29.005354 19.713381 0.000002 -0.000015 0.000001 df H 10.887405 31.393515 20.865596 0.000007 -0.000008 0.000031 df H 20.542665 31.385512 22.796595 -0.000015 -0.000014 0.000009 df H 23.430259 29.728242 22.114700 -0.000005 -0.000002 0.000009 df H 20.520118 28.021635 22.312322 -0.000024 0.000005 0.000008 df H 22.642004 32.018247 4.211452 -0.000034 -0.000018 -0.000003 df H 22.425243 28.636544 4.299055 -0.000039 -0.000018 -0.000017 df H 25.272294 30.163755 5.285899 -0.000056 -0.000017 0.000018 df H 11.286760 27.297169 3.860809 -0.000026 0.000053 0.000006 df H 14.589942 26.602725 3.786224 -0.000029 -0.000038 0.000019 df H 13.500556 29.712867 2.956749 0.000055 -0.000023 0.000034 df H 21.724292 24.825771 2.463490 -0.000001 0.000004 0.000010 df H 20.162447 24.805999 5.501878 0.000009 -0.000007 -0.000010 df H 19.558898 22.344863 3.267068 0.000011 -0.000008 0.000015 df H 29.544185 30.065356 6.559586 -0.000048 -0.000010 0.000007 df H 30.950354 30.871831 9.532660 -0.000029 -0.000004 0.000015 df H 27.581040 30.529320 9.306858 -0.000042 -0.000004 -0.000025 df H 26.885246 30.550591 17.895160 -0.000024 -0.000013 0.000057 df H 30.235241 31.119628 18.028738 0.000030 -0.000029 0.000092 df H 28.563924 30.222109 20.834251 -0.000010 0.000003 0.000029 df H 22.238907 19.067145 24.608251 -0.000020 0.000052 0.000029 df H 25.161745 20.739609 24.922755 -0.000094 0.000008 0.000027 df H 24.700706 18.567365 22.333813 -0.000084 -0.000001 -0.000026 df H 31.168981 21.696781 21.610616 -0.000154 0.000200 0.000145 df H 32.303438 18.650490 22.596111 0.000050 0.000124 -0.000020 df H 28.984758 19.351603 22.685948 -0.000075 0.000262 -0.000016 df H 24.765380 8.480209 21.753262 0.000128 -0.000217 0.000056 df H 26.635081 11.026962 22.974143 -0.000009 -0.000066 -0.000098 df H 28.082003 8.035184 22.343435 -0.000104 -0.000301 -0.000039 df H 26.111159 7.162116 5.693851 0.000063 -0.000051 0.000006 df H 28.982467 8.656486 4.660525 0.000023 -0.000004 -0.000032 df H 26.058162 10.384276 4.662703 0.000049 0.000016 -0.000006 df H 30.918840 21.216492 5.329730 -0.000003 -0.000009 -0.000010 df H 28.647748 18.795457 4.669300 -0.000016 -0.000023 -0.000013 df H 31.965887 18.146185 4.317024 -0.000005 -0.000002 -0.000005 df H 24.032375 14.869801 5.766449 -0.000000 -0.000018 -0.000009 df H 22.562414 16.748740 3.369543 -0.000007 0.000016 0.000017 df H 23.564620 13.588552 2.643459 -0.000013 0.000017 -0.000020 df H 16.376331 4.799274 8.213263 0.000042 0.000009 0.000023 df H 18.286039 1.989744 8.270684 0.000043 0.000019 0.000024 df H 18.139736 3.870158 5.456048 0.000049 -0.000013 0.000033 df H 25.115976 5.479711 17.426529 0.000064 0.000046 -0.000018 df H 24.063196 2.263446 17.135192 0.000043 0.000013 0.000055 df H 23.864598 3.833048 20.131616 0.000059 0.000014 0.000009 df H 23.223796 14.050631 22.147795 -0.000023 0.000029 -0.000024 df H 21.983006 11.971765 24.546136 -0.000066 0.000016 0.000046 df H 21.017075 15.207441 24.455774 -0.000019 -0.000017 0.000053 df binding energy -20.8199780Ha -566.54067eV -13064.994kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1302485Ha Electrostatic = 5.0682292Ha Exchange-correlation = 7.3368815Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007626Ha ===================== Total DFT-D energy = -18979.0023881Ha Total Energy Binding E Time Iter Ef -18979.002388Ha -20.8199780Ha 62.5m 14 Df binding energy extrapolated to T=0K -20.8199780 Ha -566.54067 eV Evaluating last optimization step: Predicted energy change = -0.246E-04 Ha Actual energy change = -0.317E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.235450 10.363201 9.421190 2 S 7.190952 11.262490 11.410079 3 Au 8.884888 11.045305 4.617995 4 S 7.587342 11.097500 2.540896 5 Au 9.603809 12.819141 6.930378 6 Au 11.648238 14.096955 8.528866 7 Au 7.320486 13.486342 5.359535 8 Au 7.718020 8.211405 6.936346 9 Au 5.576637 9.408528 8.413173 10 Au 8.263972 5.853006 5.422708 11 Au 12.327467 11.843972 7.117584 12 Au 14.146405 10.540656 8.655298 13 Au 11.817018 14.090606 5.674873 14 Au 14.401842 10.470838 5.811524 15 Au 7.202064 11.086156 6.885364 16 S 4.010247 8.231617 9.810978 17 S 16.320750 9.635228 4.622353 18 Au 12.603942 8.708515 7.116021 19 Au 10.963958 10.951322 9.497420 20 S 11.872799 11.939954 11.509339 21 Au 11.642268 10.428705 4.776431 22 S 12.500101 11.492919 2.747705 23 Au 12.576823 6.291022 8.573312 24 S 11.673070 16.192797 4.497649 25 S 11.095585 16.105816 9.712574 26 Au 10.438892 6.809904 6.919187 27 S 14.497946 5.432254 9.760092 28 Au 12.816866 6.235660 5.729006 29 S 14.742736 5.204520 4.718789 30 S 16.179040 9.819116 9.730094 31 Au 8.324036 5.764732 8.260848 32 S 6.639521 4.379991 9.273740 33 S 6.726370 4.724358 3.948040 34 S 7.063943 15.427152 3.957324 35 Au 10.003229 8.250931 9.378158 36 S 9.971124 6.762981 11.293304 37 Au 9.718179 8.356686 4.666877 38 S 10.389123 7.216013 2.607333 39 Au 7.107863 13.469814 8.164338 40 Au 5.538297 9.407430 5.568437 41 S 3.688079 8.251686 4.547874 42 S 6.487472 15.674927 8.939873 43 Au 5.355942 6.324891 9.528522 44 Au 5.216012 6.501385 4.229526 45 Au 8.790564 15.859274 9.361289 46 Au 9.365602 15.793304 4.274184 47 Au 15.284703 7.652481 9.813072 48 Au 15.489079 7.437845 4.642323 49 Au 10.738178 5.200364 3.761360 50 S 11.075708 3.003202 4.531546 51 Au 10.910585 3.047157 6.860793 52 Au 10.556599 4.810329 10.122839 53 S 10.842801 2.677265 9.170580 54 Au 13.950570 12.877664 3.983668 55 S 15.787474 14.006815 4.941283 56 Au 15.476201 13.953974 7.263674 57 Au 13.680015 12.948541 10.409477 58 S 15.559275 14.101058 9.600247 59 Au 5.606043 11.726475 3.639307 60 S 3.501688 12.431262 4.428966 61 Au 3.643402 12.499973 6.763775 62 Au 5.381800 11.989229 10.096874 63 S 3.405176 12.766544 9.073791 64 Au 10.014446 9.919867 7.064281 65 C 3.341593 8.898456 2.864544 66 C 7.354498 4.961367 2.236583 67 C 4.347132 8.731500 11.548192 68 C 7.114961 3.925302 10.990101 69 C 2.115714 11.552635 9.559148 70 C 3.377958 14.196412 3.937864 71 C 7.331299 9.349122 2.044503 72 C 8.202444 12.743200 11.802386 73 C 5.687043 15.614035 10.592070 74 C 11.319751 15.775424 11.507408 75 C 12.280750 16.036102 2.768834 76 C 6.977173 14.853552 2.212098 77 C 11.111549 12.510978 2.118977 78 C 15.561038 15.788319 4.559284 79 C 15.171803 15.866068 9.936399 80 C 12.592841 10.560542 12.474636 81 C 16.273660 10.406422 11.464571 82 C 14.093052 4.965424 11.494422 83 C 14.379787 4.731314 2.981690 84 C 16.161139 10.149382 2.865119 85 C 12.056632 7.846149 2.176336 86 C 9.589112 2.073505 3.983942 87 C 12.559551 2.159159 9.565909 88 C 11.416315 7.185908 12.331866 89 H 2.736845 8.149688 2.336881 90 H 4.262008 9.104069 2.308733 91 H 2.770368 9.827155 2.984972 92 H 6.563244 4.646277 1.544499 93 H 8.239548 4.324793 2.109842 94 H 7.630801 6.004031 2.047605 95 H 5.421371 8.746461 11.760091 96 H 3.842455 8.012851 12.206692 97 H 3.930327 9.736248 11.695574 98 H 7.891687 3.153330 10.921149 99 H 6.222725 3.515174 11.480235 100 H 7.494035 4.785585 11.550921 101 H 1.994993 11.614581 10.648187 102 H 2.392875 10.533699 9.265545 103 H 1.180448 11.848128 9.066914 104 H 2.444185 14.591186 4.358705 105 H 3.334945 14.235736 2.842123 106 H 4.231210 14.776224 4.307715 107 H 6.983233 8.740280 2.887996 108 H 8.291695 8.959179 1.684881 109 H 6.593442 9.338111 1.232080 110 H 8.426018 13.331881 10.903560 111 H 9.142509 12.387932 12.243098 112 H 7.653129 13.351605 12.532800 113 H 6.155867 14.870369 11.244028 114 H 4.634474 15.348972 10.431872 115 H 5.761367 16.612733 11.041598 116 H 10.870710 16.608498 12.063438 117 H 12.398759 15.731508 11.702595 118 H 10.858779 14.828411 11.807172 119 H 11.981632 16.943327 2.228604 120 H 11.866928 15.153806 2.274962 121 H 13.373522 15.961972 2.797177 122 H 5.972696 14.445040 2.043052 123 H 7.720665 14.077556 2.003583 124 H 7.144187 15.723372 1.564644 125 H 11.496000 13.137233 1.303623 126 H 10.669508 13.126769 2.911469 127 H 10.350123 11.824393 1.728858 128 H 15.634109 15.909901 3.471184 129 H 16.378222 16.336669 5.044466 130 H 14.595258 16.155420 4.924977 131 H 14.227060 16.166677 9.469711 132 H 15.999801 16.467798 9.540397 133 H 15.115377 15.992852 11.025011 134 H 11.768323 10.089899 13.022126 135 H 13.315022 10.974928 13.188554 136 H 13.071051 9.825427 11.818545 137 H 16.493914 11.481442 11.435845 138 H 17.094243 9.869414 11.957347 139 H 15.338073 10.240427 12.004887 140 H 13.105275 4.487533 11.511330 141 H 14.094678 5.835217 12.157393 142 H 14.860356 4.252036 11.823637 143 H 13.817431 3.790028 3.013056 144 H 15.336861 4.580815 2.466243 145 H 13.789385 5.495122 2.467396 146 H 16.361546 11.227284 2.820372 147 H 15.159736 9.946128 2.470887 148 H 16.915619 9.602548 2.284471 149 H 12.717385 7.868760 3.051474 150 H 11.939515 8.863052 1.783086 151 H 12.469860 7.190752 1.398858 152 H 8.665981 2.539666 4.346272 153 H 9.676555 1.052927 4.376657 154 H 9.599135 2.048000 2.887216 155 H 13.290802 2.899738 9.221722 156 H 12.733695 1.197764 9.067553 157 H 12.628601 2.028362 10.653192 158 H 12.289503 7.435274 11.720109 159 H 11.632906 6.335185 12.989256 160 H 11.121757 8.047431 12.941438 ---------------------------------------------------------------------- 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: 0.088651 Norm of Displacement of Cartesian Coordinates: 0.145360 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 140 -18979.0023881 -0.0000317 0.000421 0.030013 Step 140 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.316767E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.420927E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.300128E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601521Ha -20.4191109Ha 1.49E-02 62.6m 1 Ef -18978.594471Ha -20.4120612Ha 1.16E-02 62.6m 2 Ef -18978.602461Ha -20.4200505Ha 2.53E-03 62.6m 3 Ef -18978.601763Ha -20.4193527Ha 1.24E-03 62.7m 4 Ef -18978.601657Ha -20.4192465Ha 8.58E-04 62.7m 5 Ef -18978.601616Ha -20.4192062Ha 5.87E-04 62.7m 6 Ef -18978.601612Ha -20.4192015Ha 8.98E-05 62.7m 7 Ef -18978.601631Ha -20.4192209Ha 3.93E-05 62.7m 8 Ef -18978.601635Ha -20.4192253Ha 1.83E-05 62.8m 9 Ef -18978.601637Ha -20.4192266Ha 1.09E-05 62.8m 10 Ef -18978.601638Ha -20.4192276Ha 6.55E-06 62.8m 11 Ef -18978.601639Ha -20.4192288Ha 2.33E-06 62.8m 12 Ef -18978.601639Ha -20.4192294Ha 9.82E-07 62.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17171Ha -4.672eV Energy of Lowest Unoccupied Molecular Orbital: -0.12074Ha -3.286eV 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 15.565313 19.585391 17.803802 0.000129 -0.000450 -0.000194 df S 13.593060 21.292781 21.560624 -0.000049 0.000035 0.000258 df Au 16.791757 20.878028 8.729724 0.000102 -0.000061 0.000174 df S 14.339132 20.977153 4.806421 -0.000220 -0.000006 0.000256 df Au 18.147163 24.225585 13.097012 -0.000691 0.000053 -0.000672 df Au 22.007864 26.635441 16.120043 0.003347 0.002702 0.003070 df Au 13.834448 25.490800 10.129946 -0.000634 0.003354 -0.000191 df Au 14.587474 15.516914 13.108000 -0.000541 -0.000434 0.000773 df Au 10.540737 17.781594 15.899961 -0.002537 -0.001974 0.000157 df Au 15.611210 11.060141 10.246202 -0.002782 -0.002026 0.000063 df Au 23.294354 22.378831 13.452993 -0.001877 0.000362 -0.000815 df Au 26.728688 19.915392 16.361322 -0.000530 0.000308 -0.000343 df Au 22.333678 26.623205 10.726388 0.000537 -0.002898 0.000126 df Au 27.217861 19.783778 10.987161 0.000702 -0.000466 0.000235 df Au 13.612733 20.951428 13.013010 -0.000322 -0.000791 0.001639 df S 7.584161 15.556450 18.540885 -0.000142 -0.000254 -0.000037 df S 30.850838 18.203494 8.752115 0.000148 0.000205 -0.000482 df Au 23.818839 16.453346 13.445964 -0.000375 -0.000988 0.001702 df Au 20.723780 20.690472 17.952117 -0.002113 0.001952 0.000199 df S 22.441274 22.555801 21.755315 0.000721 -0.000681 -0.000163 df Au 22.001329 19.703303 9.028261 0.000222 0.000213 0.000195 df S 23.627044 21.708669 5.194542 -0.000080 -0.000118 -0.000168 df Au 23.766094 11.891837 16.203904 0.000583 -0.000372 0.000024 df S 22.061541 30.592293 8.496786 0.000539 0.000049 0.000075 df S 20.963074 30.431044 18.356272 -0.002080 0.000071 -0.001827 df Au 19.725584 12.865809 13.072286 -0.000046 -0.000228 -0.000375 df S 27.396175 10.271207 18.448669 0.000389 -0.000128 0.000780 df Au 24.224560 11.782830 10.827235 -0.000968 0.000337 -0.000215 df S 27.860707 9.833169 8.918732 0.000290 0.000123 -0.000270 df S 30.574087 18.554417 18.386182 0.000125 0.000036 0.000438 df Au 15.727067 10.890334 15.608895 0.002610 0.002133 0.000046 df S 12.541334 8.270904 17.517519 -0.000017 0.000240 0.000092 df S 12.702655 8.926238 7.463086 0.000101 0.000131 0.000079 df S 13.346973 29.159967 7.479944 -0.000373 -0.000294 0.000060 df Au 18.900631 15.589716 17.722920 -0.003006 0.000994 0.000613 df S 18.833356 12.773925 21.338631 0.001717 -0.000199 -0.000161 df Au 18.360833 15.793781 8.820417 0.000050 0.000270 0.000160 df S 19.624578 13.638534 4.927097 0.000092 -0.000331 -0.000130 df Au 13.428864 25.460283 15.425693 0.000941 -0.003341 -0.000069 df Au 10.468323 17.779088 10.523645 0.002846 0.001935 -0.000195 df S 6.969435 15.599531 8.598434 0.000288 0.000277 -0.000044 df S 12.254582 29.628657 16.888165 -0.000039 -0.000004 -0.000109 df Au 10.121016 11.949465 18.003342 -0.000050 -0.000068 -0.000279 df Au 9.851271 12.286483 7.998593 -0.000397 -0.000145 -0.000276 df Au 16.606809 29.973131 17.685724 0.000022 0.000401 0.000339 df Au 17.698865 29.843981 8.078360 -0.000090 0.000271 0.000083 df Au 28.881830 14.464725 18.542490 -0.000152 0.000404 -0.000474 df Au 29.275291 14.052125 8.781468 -0.000643 -0.000141 0.000888 df Au 20.288241 9.831029 7.108597 -0.000045 0.000145 -0.000087 df S 20.928142 5.678335 8.562552 0.000098 0.000205 -0.000083 df Au 20.616634 5.760309 12.963743 0.000151 -0.000019 0.000130 df Au 19.945780 9.085740 19.125417 0.000067 -0.000097 -0.000056 df S 20.489234 5.055520 17.326452 0.000014 -0.000054 0.000044 df Au 26.366469 24.328976 7.528293 -0.000020 -0.000006 -0.000032 df S 29.836413 26.466969 9.336741 0.000041 0.000000 0.000103 df Au 29.244341 26.369450 13.725111 -0.000064 0.000177 -0.000004 df Au 25.853037 24.468830 19.672912 0.000508 -0.000511 0.000060 df S 29.399406 26.652346 18.140286 -0.000148 0.000217 -0.000056 df Au 10.594223 22.164960 6.881414 -0.000063 -0.000083 -0.000083 df S 6.616480 23.496168 8.370298 0.000149 0.000013 0.000067 df Au 6.882741 23.624524 12.782548 -0.000013 0.000024 -0.000197 df Au 10.171956 22.661206 19.079791 0.000157 0.000128 0.000020 df S 6.434311 24.126551 17.148520 -0.000182 -0.000126 0.000021 df Au 18.927406 18.744928 13.352018 0.003874 0.000123 -0.004481 df C 6.322447 16.816751 5.413486 0.000049 -0.000293 0.000237 df C 13.888675 9.374197 4.228431 -0.000004 -0.000016 -0.000000 df C 8.224262 16.500159 21.823809 0.000020 0.000067 0.000134 df C 13.439459 7.406384 20.760024 0.000006 -0.000002 0.000120 df C 4.000851 21.830294 18.066364 0.000082 0.000013 -0.000002 df C 6.382553 26.831998 7.443126 0.000042 -0.000022 0.000025 df C 13.854591 17.674089 3.865917 -0.000013 0.000082 0.000018 df C 15.504646 24.092273 22.294600 -0.000028 0.000033 -0.000080 df C 10.742689 29.514997 20.010681 0.000035 -0.000024 -0.000027 df C 21.380593 29.803379 21.748506 -0.000019 -0.000005 0.000008 df C 23.205486 30.293767 5.228719 0.000118 0.000053 -0.000091 df C 13.181451 28.076796 4.181990 0.000013 -0.000014 -0.000042 df C 21.004452 23.632847 4.005055 -0.000084 0.000075 0.000043 df C 29.406040 29.832101 8.611729 0.000054 0.000036 0.000044 df C 28.660857 29.986824 18.773468 -0.000092 -0.000043 -0.000098 df C 23.803097 19.945725 23.572886 0.000194 -0.000084 0.000051 df C 30.761318 19.674876 21.661491 0.000171 -0.000326 -0.000253 df C 26.632140 9.387998 21.725456 -0.000125 -0.000050 -0.000400 df C 27.173190 8.943508 5.635089 -0.000169 -0.000017 -0.000018 df C 30.565657 19.180365 5.432053 0.000077 -0.000013 0.000026 df C 22.775141 14.827654 4.107626 0.000040 0.000041 -0.000030 df C 18.118603 3.921727 7.528219 -0.000129 -0.000192 -0.000097 df C 23.734905 4.079817 18.071896 -0.000165 -0.000013 -0.000075 df C 21.561117 13.570174 23.306536 0.000007 -0.000008 -0.000013 df H 5.162745 15.410119 4.424244 -0.000050 0.000041 0.000036 df H 8.066012 17.177717 4.360130 0.000040 0.000152 0.000016 df H 5.263716 18.585035 5.634415 -0.000046 -0.000010 -0.000066 df H 12.392258 8.780879 2.920859 0.000000 0.000008 0.000006 df H 15.559579 8.169273 3.988052 -0.000001 -0.000010 0.000010 df H 14.412735 11.344125 3.871778 -0.000005 0.000007 -0.000005 df H 10.254742 16.527258 22.221867 -0.000003 -0.000015 -0.000013 df H 7.270855 15.142367 23.068644 0.000012 0.000002 0.000006 df H 7.437849 18.399247 22.102807 0.000006 -0.000006 -0.000004 df H 14.906051 5.946675 20.627339 -0.000008 -0.000001 -0.000004 df H 11.752775 6.631685 21.685388 0.000013 0.000019 -0.000005 df H 14.157381 9.030211 21.821687 0.000029 -0.000006 -0.000014 df H 3.771794 21.947927 20.124263 -0.000021 0.000009 0.000005 df H 4.526815 19.904915 17.512997 -0.000010 0.000012 -0.000001 df H 2.232748 22.385545 17.135594 0.000007 -0.000010 0.000013 df H 4.616984 27.577258 8.236931 -0.000037 0.000000 -0.000026 df H 6.303271 26.906747 5.372436 -0.000002 -0.000015 -0.000009 df H 7.994170 27.927792 8.143729 -0.000036 -0.000011 0.000009 df H 13.195581 16.522845 5.458854 -0.000008 -0.000025 0.000012 df H 15.669413 16.936660 3.186770 -0.000009 -0.000007 -0.000006 df H 12.461148 17.654929 2.329825 0.000007 -0.000015 0.000003 df H 15.924022 25.202609 20.593841 0.000002 -0.000014 0.000006 df H 17.282841 23.422725 23.125309 0.000002 0.000005 0.000020 df H 14.468659 25.243790 23.674938 0.000006 -0.000020 0.000013 df H 11.626462 28.107653 21.241930 -0.000016 -0.000007 -0.000012 df H 8.752708 29.017586 19.708316 -0.000001 0.000011 0.000002 df H 10.886425 31.401758 20.860760 -0.000001 -0.000004 0.000026 df H 20.534070 31.378581 22.799461 -0.000016 -0.000019 0.000009 df H 23.419044 29.715427 22.119441 0.000003 -0.000012 -0.000001 df H 20.505318 28.015004 22.312340 -0.000013 0.000003 0.000008 df H 22.640691 32.008551 4.208224 -0.000033 -0.000011 0.000006 df H 22.420901 28.626923 4.296740 -0.000028 -0.000030 -0.000023 df H 25.270511 30.151633 5.279704 -0.000053 -0.000021 0.000016 df H 11.280951 27.311055 3.861494 -0.000030 0.000080 -0.000009 df H 14.581949 26.605975 3.788086 -0.000034 -0.000051 0.000021 df H 13.501775 29.719667 2.958506 0.000041 -0.000017 0.000017 df H 21.730033 24.812841 2.461113 -0.000027 -0.000000 -0.000013 df H 20.171284 24.799788 5.501263 0.000010 -0.000015 -0.000011 df H 19.563276 22.335833 3.271415 -0.000002 0.000000 -0.000002 df H 29.543990 30.060274 6.555272 -0.000039 0.000002 -0.000005 df H 30.949651 30.870477 9.527284 -0.000025 0.000006 -0.000001 df H 27.580683 30.525528 9.302210 -0.000027 -0.000002 -0.000024 df H 26.878632 30.553458 17.884541 0.000026 0.000000 -0.000005 df H 30.227641 31.125476 18.031618 0.000056 -0.000016 0.000107 df H 28.547032 30.225807 20.830253 0.000005 0.000009 0.000018 df H 22.246163 19.057174 24.610256 -0.000069 0.000014 0.000016 df H 25.173394 20.724626 24.918922 -0.000035 0.000000 0.000009 df H 24.701119 18.556049 22.329259 -0.000100 -0.000048 -0.000032 df H 31.179338 21.704970 21.595911 -0.000108 0.000036 -0.000010 df H 32.313336 18.661153 22.591565 0.000004 0.000078 -0.000032 df H 28.995369 19.362749 22.686760 -0.000083 0.000096 -0.000020 df H 24.768696 8.478893 21.756291 0.000096 -0.000008 0.000040 df H 26.625690 11.033480 22.976461 0.000001 -0.000030 -0.000044 df H 28.089735 8.050765 22.351804 -0.000016 -0.000087 0.000003 df H 26.107280 7.166716 5.692966 0.000079 -0.000040 0.000014 df H 28.981197 8.656601 4.660802 0.000011 -0.000024 -0.000019 df H 26.059989 10.389959 4.664860 0.000029 0.000024 -0.000006 df H 30.946745 21.217150 5.353178 -0.000013 0.000003 0.000001 df H 28.676356 18.799730 4.677127 -0.000033 -0.000008 -0.000019 df H 31.995900 18.147636 4.340077 -0.000003 0.000005 0.000007 df H 24.025389 14.871583 5.760068 -0.000012 -0.000007 -0.000002 df H 22.553674 16.748762 3.363131 -0.000009 0.000015 0.000021 df H 23.553410 13.587403 2.638554 -0.000027 0.000019 -0.000019 df H 16.374180 4.803619 8.211932 0.000028 0.000024 0.000006 df H 18.282929 1.993529 8.271563 0.000036 0.000031 0.000032 df H 18.137624 3.872429 5.455696 0.000032 -0.000007 0.000024 df H 25.114869 5.481599 17.422330 0.000078 0.000032 -0.000054 df H 24.065933 2.264676 17.127663 0.000048 0.000024 0.000032 df H 23.865801 3.830360 20.126224 0.000040 0.000006 0.000007 df H 23.213124 14.041841 22.153358 0.000009 -0.000006 -0.000022 df H 21.969026 11.960289 24.546345 -0.000026 -0.000005 0.000007 df H 21.004335 15.197114 24.460074 0.000007 -0.000004 0.000057 df binding energy -20.8200077Ha -566.54148eV -13065.013kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1216101Ha Electrostatic = 5.0594845Ha Exchange-correlation = 7.3369740Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007783Ha ===================== Total DFT-D energy = -18979.0024177Ha Total Energy Binding E Time Iter Ef -18979.002418Ha -20.8200077Ha 63.0m 14 Df binding energy extrapolated to T=0K -20.8200077 Ha -566.54148 eV Evaluating last optimization step: Predicted energy change = -0.228E-04 Ha Actual energy change = -0.297E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.236809 10.364143 9.421367 2 S 7.193138 11.267655 11.409391 3 Au 8.885815 11.048177 4.619571 4 S 7.587942 11.100631 2.543448 5 Au 9.603065 12.819628 6.930640 6 Au 11.646060 14.094868 8.530359 7 Au 7.320875 13.489151 5.360536 8 Au 7.719359 8.211197 6.936455 9 Au 5.577918 9.409614 8.413897 10 Au 8.261096 5.852775 5.422057 11 Au 12.326841 11.842367 7.119017 12 Au 14.144213 10.538772 8.658039 13 Au 11.818473 14.088393 5.676160 14 Au 14.403072 10.469124 5.814155 15 Au 7.203548 11.087018 6.886188 16 S 4.013365 8.232119 9.811414 17 S 16.325561 9.632874 4.631420 18 Au 12.604387 8.706736 7.115298 19 Au 10.966552 10.948926 9.499851 20 S 11.875411 11.936016 11.512417 21 Au 11.642602 10.426539 4.777550 22 S 12.502893 11.487733 2.748833 23 Au 12.576476 6.292889 8.574737 24 S 11.674465 16.188745 4.496305 25 S 11.093181 16.103415 9.713721 26 Au 10.438329 6.808293 6.917556 27 S 14.497431 5.435289 9.762615 28 Au 12.819085 6.235205 5.729526 29 S 14.743251 5.203489 4.719590 30 S 16.179110 9.818574 9.729549 31 Au 8.322405 5.762917 8.259871 32 S 6.636588 4.376774 9.269872 33 S 6.721956 4.723562 3.949295 34 S 7.062914 15.430790 3.958216 35 Au 10.001783 8.249722 9.378565 36 S 9.966183 6.759670 11.291917 37 Au 9.716134 8.357709 4.667564 38 S 10.384880 7.217201 2.607307 39 Au 7.106249 13.473002 8.162925 40 Au 5.539598 9.408288 5.568873 41 S 3.688066 8.254916 4.550095 42 S 6.484846 15.678810 8.936832 43 Au 5.355811 6.323385 9.526958 44 Au 5.213068 6.501727 4.232673 45 Au 8.787945 15.861098 9.358882 46 Au 9.365836 15.792755 4.274884 47 Au 15.283606 7.654403 9.812263 48 Au 15.491817 7.436064 4.646953 49 Au 10.736075 5.202356 3.761708 50 S 11.074696 3.004845 4.531108 51 Au 10.909853 3.048224 6.860118 52 Au 10.554852 4.807967 10.120735 53 S 10.842436 2.675266 9.168764 54 Au 13.952534 12.874340 3.983801 55 S 15.788750 14.005717 4.940791 56 Au 15.475439 13.954112 7.263016 57 Au 13.680838 12.948347 10.410457 58 S 15.557495 14.103814 9.599426 59 Au 5.606221 11.729192 3.641487 60 S 3.501290 12.433637 4.429371 61 Au 3.642190 12.501560 6.764233 62 Au 5.382767 11.991794 10.096590 63 S 3.404891 12.767221 9.074606 64 Au 10.015952 9.919389 7.065584 65 C 3.345695 8.899041 2.864693 66 C 7.349570 4.960611 2.237590 67 C 4.352092 8.731508 11.548662 68 C 7.111856 3.919290 10.985732 69 C 2.117159 11.552094 9.560308 70 C 3.377502 14.198882 3.938733 71 C 7.331534 9.352725 2.045755 72 C 8.204706 12.749082 11.797794 73 C 5.684786 15.618664 10.589196 74 C 11.314123 15.771269 11.508814 75 C 12.279815 16.030771 2.766919 76 C 6.975324 14.857601 2.213014 77 C 11.115077 12.505964 2.119384 78 C 15.561006 15.786468 4.557131 79 C 15.166673 15.868344 9.934491 80 C 12.596057 10.554823 12.474234 81 C 16.278188 10.411496 11.462767 82 C 14.093122 4.967914 11.496616 83 C 14.379433 4.732701 2.981961 84 C 16.174649 10.149812 2.874519 85 C 12.052086 7.846456 2.173662 86 C 9.587952 2.075289 3.983762 87 C 12.559971 2.158946 9.563235 88 C 11.409652 7.181027 12.333288 89 H 2.732007 8.154684 2.341209 90 H 4.268350 9.090056 2.307281 91 H 2.785438 9.834777 2.981604 92 H 6.557701 4.646641 1.545652 93 H 8.233774 4.322993 2.110386 94 H 7.626891 6.003052 2.048857 95 H 5.426576 8.745848 11.759305 96 H 3.847571 8.012995 12.207401 97 H 3.935940 9.736462 11.696302 98 H 7.887943 3.146845 10.915518 99 H 6.219300 3.509337 11.475413 100 H 7.491763 4.778582 11.547540 101 H 1.995947 11.614343 10.649302 102 H 2.395488 10.533228 9.267479 103 H 1.181520 11.845921 9.067766 104 H 2.443203 14.593256 4.358796 105 H 3.335548 14.238437 2.842970 106 H 4.230333 14.778751 4.309476 107 H 6.982801 8.743513 2.888701 108 H 8.291896 8.962495 1.686366 109 H 6.594156 9.342586 1.232890 110 H 8.426629 13.336646 10.897791 111 H 9.145686 12.394772 12.237386 112 H 7.656485 13.358438 12.528238 113 H 6.152459 14.873930 11.240745 114 H 4.631734 15.355445 10.429192 115 H 5.760848 16.617095 11.039039 116 H 10.866162 16.604830 12.064955 117 H 12.392824 15.724727 11.705104 118 H 10.850947 14.824901 11.807182 119 H 11.980938 16.938196 2.226896 120 H 11.864630 15.148715 2.273737 121 H 13.372579 15.955557 2.793899 122 H 5.969622 14.452388 2.043415 123 H 7.716435 14.079275 2.004569 124 H 7.144832 15.726970 1.565574 125 H 11.499038 13.130390 1.302365 126 H 10.674184 13.123483 2.911143 127 H 10.352440 11.819614 1.731158 128 H 15.634006 15.907212 3.468901 129 H 16.377850 16.335953 5.041622 130 H 14.595069 16.153414 4.922517 131 H 14.223559 16.168194 9.464091 132 H 15.995779 16.470893 9.541921 133 H 15.106439 15.994808 11.022895 134 H 11.772163 10.084622 13.023187 135 H 13.321186 10.967000 13.186526 136 H 13.071269 9.819438 11.816135 137 H 16.499395 11.485775 11.428064 138 H 17.099481 9.875057 11.954941 139 H 15.343688 10.246326 12.005316 140 H 13.107029 4.486837 11.512933 141 H 14.089708 5.838666 12.158620 142 H 14.864448 4.260282 11.828065 143 H 13.815378 3.792463 3.012588 144 H 15.336189 4.580876 2.466390 145 H 13.790352 5.498129 2.468537 146 H 16.376312 11.227632 2.832780 147 H 15.174874 9.948389 2.475029 148 H 16.931501 9.603315 2.296670 149 H 12.713688 7.869703 3.048097 150 H 11.934890 8.863063 1.779692 151 H 12.463928 7.190144 1.396263 152 H 8.664843 2.541966 4.345567 153 H 9.674910 1.054930 4.377123 154 H 9.598018 2.049201 2.887030 155 H 13.290216 2.900737 9.219500 156 H 12.735143 1.198415 9.063569 157 H 12.629238 2.026939 10.650339 158 H 12.283856 7.430622 11.723052 159 H 11.625508 6.329112 12.989366 160 H 11.115015 8.041967 12.943714 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.205E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.072656 Norm of Displacement of Cartesian Coordinates: 0.127847 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 141 -18979.0024177 -0.0000297 0.000362 0.024421 Step 141 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.296500E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.362343E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.244208E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601589Ha -20.4191791Ha 1.49E-02 63.0m 1 Ef -18978.594496Ha -20.4120855Ha 1.16E-02 63.0m 2 Ef -18978.602481Ha -20.4200705Ha 2.53E-03 63.1m 3 Ef -18978.601784Ha -20.4193741Ha 1.24E-03 63.1m 4 Ef -18978.601678Ha -20.4192677Ha 8.57E-04 63.1m 5 Ef -18978.601638Ha -20.4192279Ha 5.89E-04 63.1m 6 Ef -18978.601633Ha -20.4192231Ha 8.97E-05 63.1m 7 Ef -18978.601653Ha -20.4192425Ha 3.93E-05 63.2m 8 Ef -18978.601657Ha -20.4192469Ha 1.82E-05 63.2m 9 Ef -18978.601658Ha -20.4192481Ha 1.09E-05 63.2m 10 Ef -18978.601659Ha -20.4192492Ha 6.48E-06 63.2m 11 Ef -18978.601661Ha -20.4192505Ha 2.31E-06 63.2m 12 Ef -18978.601661Ha -20.4192510Ha 9.71E-07 63.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17168Ha -4.672eV Energy of Lowest Unoccupied Molecular Orbital: -0.12072Ha -3.285eV 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 15.566351 19.588185 17.803752 0.000045 -0.000470 -0.000225 df S 13.594715 21.300710 21.558652 -0.000064 0.000097 0.000255 df Au 16.793692 20.884006 8.731527 0.000048 0.000037 0.000149 df S 14.341934 20.984534 4.808823 -0.000160 -0.000007 0.000274 df Au 18.146771 24.226497 13.098768 -0.000664 0.000063 -0.000700 df Au 22.004767 26.631427 16.123943 0.003288 0.002688 0.003047 df Au 13.836653 25.495410 10.132569 -0.000570 0.003248 -0.000000 df Au 14.588638 15.518201 13.107327 -0.000487 -0.000456 0.000740 df Au 10.541563 17.784213 15.900169 -0.002673 -0.002043 0.000246 df Au 15.606255 11.060733 10.244648 -0.002808 -0.002030 0.000044 df Au 23.293497 22.376250 13.456574 -0.001957 0.000449 -0.000689 df Au 26.724492 19.911907 16.367424 -0.000566 0.000318 -0.000253 df Au 22.336732 26.619116 10.729412 0.000520 -0.002904 0.000212 df Au 27.219945 19.780197 10.990780 0.000768 -0.000502 0.000157 df Au 13.614211 20.953423 13.013486 -0.000268 -0.000812 0.001603 df S 7.590326 15.558628 18.542725 -0.000062 -0.000150 -0.000100 df S 30.858754 18.197649 8.766173 0.000179 0.000115 -0.000554 df Au 23.818876 16.450739 13.445109 -0.000360 -0.001091 0.001696 df Au 20.728013 20.686349 17.956003 -0.002034 0.002015 0.000188 df S 22.446472 22.548328 21.760662 0.000665 -0.000812 -0.000073 df Au 22.001249 19.699878 9.030083 0.000127 0.000151 0.000095 df S 23.632019 21.699275 5.196641 -0.000154 -0.000137 -0.000159 df Au 23.764589 11.895124 16.206195 0.000763 -0.000282 0.000090 df S 22.060382 30.583960 8.493989 0.000533 -0.000014 -0.000009 df S 20.959018 30.425968 18.361013 -0.002008 0.000062 -0.001821 df Au 19.724346 12.864668 13.069665 -0.000127 -0.000148 -0.000461 df S 27.393004 10.275434 18.452184 0.000357 0.000155 0.000695 df Au 24.227954 11.782497 10.827592 -0.000728 0.000302 -0.000346 df S 27.860708 9.830155 8.919432 0.000192 0.000170 -0.000226 df S 30.572717 18.552279 18.387930 -0.000043 -0.000361 0.000261 df Au 15.723907 10.888289 15.605907 0.002589 0.002133 0.000063 df S 12.536116 8.265335 17.508852 -0.000042 0.000151 0.000102 df S 12.695743 8.925221 7.464840 0.000083 0.000095 0.000081 df S 13.344371 29.164520 7.480387 -0.000357 -0.000228 -0.000017 df Au 18.896850 15.588089 17.722949 -0.002970 0.001028 0.000656 df S 18.823630 12.768720 21.335429 0.001695 -0.000211 -0.000136 df Au 18.357499 15.795729 8.821304 0.000104 0.000234 0.000135 df S 19.618919 13.641137 4.928014 0.000049 -0.000267 -0.000100 df Au 13.425263 25.465060 15.423868 0.000912 -0.003240 -0.000113 df Au 10.469033 17.781925 10.523685 0.002780 0.001917 -0.000254 df S 6.968809 15.605000 8.600603 0.000335 0.000309 0.000110 df S 12.250063 29.633702 16.884805 -0.000034 -0.000029 -0.000099 df Au 10.120610 11.947203 18.000399 -0.000066 -0.000073 -0.000300 df Au 9.846566 12.287341 8.002544 -0.000402 -0.000143 -0.000305 df Au 16.602119 29.974292 17.684673 -0.000078 0.000396 0.000293 df Au 17.697084 29.841459 8.078991 -0.000079 0.000264 0.000091 df Au 28.882821 14.464630 18.546092 -0.000112 0.000326 -0.000555 df Au 29.280659 14.047709 8.789087 -0.000634 -0.000122 0.000895 df Au 20.284788 9.834021 7.110009 -0.000032 0.000183 -0.000071 df S 20.925427 5.680203 8.561858 0.000050 0.000080 -0.000013 df Au 20.614265 5.762350 12.962318 0.000125 0.000057 0.000155 df Au 19.940871 9.082056 19.121904 0.000097 -0.000169 -0.000089 df S 20.487927 5.052865 17.323225 -0.000042 -0.000079 -0.000082 df Au 26.369594 24.322801 7.528515 -0.000054 0.000018 -0.000044 df S 29.838419 26.464092 9.335313 0.000102 0.000051 0.000089 df Au 29.242100 26.367882 13.723306 -0.000112 0.000147 -0.000026 df Au 25.855177 24.468519 19.676073 0.000641 -0.000439 0.000060 df S 29.397041 26.655857 18.138145 -0.000097 0.000229 -0.000129 df Au 10.596086 22.169734 6.884962 -0.000085 -0.000080 -0.000030 df S 6.616615 23.498652 8.371790 0.000133 0.000019 0.000021 df Au 6.881302 23.626948 12.784387 -0.000017 0.000019 -0.000175 df Au 10.171370 22.666101 19.079791 0.000111 0.000109 0.000005 df S 6.432502 24.129097 17.150318 -0.000162 -0.000137 0.000060 df Au 18.928825 18.744944 13.354120 0.003898 0.000089 -0.004495 df C 6.329607 16.819139 5.411896 0.000002 -0.000104 0.000142 df C 13.880938 9.373189 4.229772 0.000025 -0.000007 0.000006 df C 8.234370 16.500712 21.825404 0.000010 0.000070 0.000177 df C 13.433363 7.393960 20.749842 0.000019 -0.000026 0.000128 df C 4.001568 21.830663 18.068212 0.000136 0.000085 -0.000034 df C 6.380834 26.834553 7.445405 0.000005 -0.000020 0.000017 df C 13.857853 17.682108 3.865550 -0.000004 0.000056 0.000025 df C 15.507106 24.100369 22.288451 -0.000084 -0.000017 -0.000056 df C 10.737966 29.522393 20.007315 0.000062 -0.000025 -0.000012 df C 21.373144 29.796048 21.753440 -0.000042 -0.000009 0.000074 df C 23.200003 30.283099 5.225095 -0.000002 0.000038 -0.000048 df C 13.177734 28.080892 4.182891 0.000049 -0.000019 0.000025 df C 21.011623 23.623271 4.003675 0.000026 0.000047 0.000112 df C 29.403817 29.828011 8.608949 -0.000001 -0.000060 0.000054 df C 28.654721 29.989965 18.769695 -0.000148 -0.000043 0.000020 df C 23.812689 19.936618 23.571172 0.000027 0.000064 0.000023 df C 30.770150 19.683292 21.661477 0.000123 0.000296 0.000142 df C 26.633168 9.396509 21.731573 -0.000065 -0.000520 -0.000415 df C 27.173206 8.947129 5.634013 -0.000074 -0.000023 -0.000030 df C 30.584690 19.178347 5.446624 0.000080 -0.000045 0.000058 df C 22.769950 14.827528 4.106335 0.000056 0.000029 -0.000031 df C 18.115414 3.925743 7.526974 -0.000031 -0.000137 -0.000038 df C 23.735189 4.082096 18.069775 -0.000091 0.000032 0.000008 df C 21.549871 13.564921 23.305139 -0.000105 -0.000020 -0.000005 df H 5.157187 15.419238 4.428086 -0.000044 0.000043 0.000031 df H 8.076845 17.156803 4.357106 0.000070 -0.000013 0.000022 df H 5.288137 18.598075 5.628152 -0.000030 -0.000025 -0.000031 df H 12.383656 8.781329 2.922441 -0.000008 0.000009 -0.000003 df H 15.550711 8.166929 3.988608 -0.000010 -0.000017 0.000017 df H 14.406284 11.342827 3.873465 -0.000008 0.000003 -0.000004 df H 10.265306 16.526689 22.221235 0.000002 -0.000010 -0.000018 df H 7.281296 15.142960 23.070490 0.000004 0.000002 -0.000006 df H 7.449193 18.400135 22.105483 0.000010 -0.000009 -0.000012 df H 14.899159 5.933778 20.614469 -0.000009 0.000003 -0.000008 df H 11.746064 6.618547 21.673535 0.000006 0.000022 -0.000004 df H 14.152029 9.015430 21.814696 0.000033 -0.000001 -0.000014 df H 3.771476 21.948673 20.126009 -0.000026 -0.000004 0.000011 df H 4.529819 19.905399 17.516314 -0.000009 -0.000011 0.000011 df H 2.232999 22.383023 17.136564 -0.000004 -0.000022 0.000010 df H 4.614497 27.578233 8.238930 -0.000036 -0.000007 -0.000019 df H 6.302458 26.909828 5.374728 0.000015 -0.000015 -0.000001 df H 7.991643 27.931055 8.146876 -0.000026 -0.000009 0.000010 df H 13.198018 16.529965 5.457445 -0.000017 -0.000015 0.000006 df H 15.672910 16.944944 3.186762 -0.000002 -0.000007 -0.000007 df H 12.465181 17.664313 2.328746 0.000008 -0.000012 -0.000004 df H 15.924507 25.209770 20.586498 0.000016 -0.000006 0.000004 df H 17.286447 23.431282 23.117157 0.000019 0.000011 -0.000005 df H 14.472981 25.253126 23.669153 0.000005 -0.000007 0.000000 df H 11.619575 28.113819 21.238715 -0.000024 -0.000013 -0.000016 df H 8.747220 29.028045 19.705063 -0.000006 0.000031 0.000003 df H 10.884652 31.409143 20.856890 -0.000005 -0.000001 0.000011 df H 20.528203 31.371921 22.804605 -0.000010 -0.000013 0.000002 df H 23.411343 29.705084 22.125087 0.000010 -0.000017 -0.000012 df H 20.495563 28.008340 22.315656 0.000006 0.000002 0.000000 df H 22.634737 31.997689 4.204502 -0.000021 0.000000 0.000010 df H 22.414061 28.616049 4.294762 -0.000008 -0.000024 -0.000014 df H 25.265210 30.140519 5.273236 -0.000028 -0.000018 0.000004 df H 11.276419 27.317138 3.862407 -0.000032 0.000089 -0.000025 df H 14.576490 26.608422 3.788911 -0.000042 -0.000059 0.000020 df H 13.499146 29.723078 2.958665 0.000023 -0.000009 -0.000008 df H 21.737731 24.799915 2.457387 -0.000043 -0.000008 -0.000026 df H 20.179038 24.793430 5.497694 0.000006 -0.000011 -0.000003 df H 19.568974 22.326543 3.272293 -0.000018 0.000006 -0.000014 df H 29.541267 30.055999 6.552409 -0.000019 0.000017 -0.000010 df H 30.946471 30.868681 9.523610 -0.000017 0.000016 -0.000007 df H 27.578047 30.519808 9.299870 -0.000011 0.000001 -0.000008 df H 26.874086 30.555314 17.876808 0.000066 0.000015 -0.000064 df H 30.222111 31.129502 18.030237 0.000063 0.000002 0.000088 df H 28.537329 30.229071 20.826163 0.000011 0.000003 0.000005 df H 22.258868 19.045487 24.610963 -0.000076 -0.000029 -0.000006 df H 25.187051 20.713428 24.914459 0.000042 -0.000011 -0.000020 df H 24.708626 18.548673 22.323855 -0.000066 -0.000068 -0.000026 df H 31.191377 21.711695 21.585441 -0.000023 -0.000117 -0.000130 df H 32.323684 18.669303 22.588866 -0.000029 0.000008 -0.000031 df H 29.007271 19.372245 22.692311 -0.000040 -0.000104 -0.000012 df H 24.770636 8.485797 21.764746 -0.000003 0.000206 0.000009 df H 26.623362 11.045281 22.978899 0.000024 0.000023 0.000041 df H 28.096271 8.067471 22.360846 0.000064 0.000157 0.000036 df H 26.102669 7.173085 5.688522 0.000059 -0.000012 0.000014 df H 28.980976 8.657733 4.660285 -0.000007 -0.000028 0.000001 df H 26.063418 10.397555 4.665760 -0.000015 0.000017 -0.000002 df H 30.967500 21.215015 5.371753 -0.000018 0.000015 0.000006 df H 28.697483 18.800323 4.685029 -0.000032 0.000008 -0.000018 df H 32.017827 18.146142 4.357989 -0.000003 0.000012 0.000014 df H 24.020532 14.872409 5.758454 -0.000017 0.000002 0.000001 df H 22.549650 16.748060 3.360055 -0.000008 0.000012 0.000025 df H 23.546791 13.585245 2.638274 -0.000029 0.000019 -0.000018 df H 16.371016 4.808548 8.209703 0.000010 0.000027 -0.000018 df H 18.277768 1.997290 8.270138 0.000022 0.000031 0.000029 df H 18.134806 3.876412 5.454372 0.000016 -0.000002 0.000004 df H 25.112750 5.486967 17.422208 0.000061 0.000009 -0.000063 df H 24.069492 2.268647 17.123359 0.000038 0.000022 -0.000002 df H 23.864732 3.830745 20.123891 0.000015 0.000006 -0.000000 df H 23.202328 14.037302 22.152872 0.000035 -0.000033 -0.000008 df H 21.958972 11.954405 24.543741 0.000031 -0.000022 -0.000041 df H 20.992768 15.191595 24.458898 0.000029 0.000008 0.000030 df binding energy -20.8200350Ha -566.54222eV -13065.030kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1212434Ha Electrostatic = 5.0589478Ha Exchange-correlation = 7.3371223Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007840Ha ===================== Total DFT-D energy = -18979.0024451Ha Total Energy Binding E Time Iter Ef -18979.002445Ha -20.8200350Ha 63.4m 14 Df binding energy extrapolated to T=0K -20.8200350 Ha -566.54222 eV Evaluating last optimization step: Predicted energy change = -0.205E-04 Ha Actual energy change = -0.273E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.237358 10.365621 9.421340 2 S 7.194013 11.271851 11.408347 3 Au 8.886839 11.051340 4.620525 4 S 7.589425 11.104537 2.544719 5 Au 9.602858 12.820110 6.931569 6 Au 11.644421 14.092744 8.532423 7 Au 7.322042 13.491590 5.361924 8 Au 7.719975 8.211878 6.936099 9 Au 5.578355 9.411000 8.414007 10 Au 8.258474 5.853088 5.421234 11 Au 12.326388 11.841002 7.120912 12 Au 14.141992 10.536928 8.661268 13 Au 11.820090 14.086229 5.677760 14 Au 14.404175 10.467229 5.816070 15 Au 7.204330 11.088074 6.886440 16 S 4.016627 8.233271 9.812388 17 S 16.329750 9.629781 4.638859 18 Au 12.604406 8.705356 7.114845 19 Au 10.968792 10.946745 9.501908 20 S 11.878161 11.932062 11.515246 21 Au 11.642560 10.424726 4.778514 22 S 12.505526 11.482762 2.749944 23 Au 12.575679 6.294628 8.575949 24 S 11.673851 16.184335 4.494825 25 S 11.091035 16.100729 9.716230 26 Au 10.437674 6.807689 6.916169 27 S 14.495753 5.437525 9.764475 28 Au 12.820881 6.235029 5.729715 29 S 14.743252 5.201894 4.719960 30 S 16.178385 9.817443 9.730474 31 Au 8.320733 5.761834 8.258290 32 S 6.633827 4.373827 9.265286 33 S 6.718298 4.723024 3.950223 34 S 7.061537 15.433199 3.958451 35 Au 9.999782 8.248861 9.378581 36 S 9.961036 6.756916 11.290223 37 Au 9.714370 8.358740 4.668033 38 S 10.381885 7.218579 2.607793 39 Au 7.104343 13.475529 8.161960 40 Au 5.539974 9.409789 5.568894 41 S 3.687735 8.257810 4.551243 42 S 6.482454 15.681480 8.935054 43 Au 5.355596 6.322187 9.525401 44 Au 5.210578 6.502181 4.234764 45 Au 8.785463 15.861712 9.358326 46 Au 9.364894 15.791420 4.275218 47 Au 15.284131 7.654353 9.814169 48 Au 15.494658 7.433727 4.650984 49 Au 10.734248 5.203940 3.762455 50 S 11.073259 3.005834 4.530740 51 Au 10.908599 3.049304 6.859363 52 Au 10.552254 4.806017 10.118876 53 S 10.841744 2.673861 9.167056 54 Au 13.954188 12.871072 3.983919 55 S 15.789811 14.004194 4.940035 56 Au 15.474253 13.953282 7.262061 57 Au 13.681971 12.948183 10.412129 58 S 15.556244 14.105672 9.598293 59 Au 5.607207 11.731718 3.643365 60 S 3.501362 12.434951 4.430161 61 Au 3.641428 12.502843 6.765206 62 Au 5.382457 11.994384 10.096591 63 S 3.403933 12.768568 9.075558 64 Au 10.016703 9.919397 7.066696 65 C 3.349484 8.900305 2.863852 66 C 7.345476 4.960078 2.238299 67 C 4.357441 8.731801 11.549506 68 C 7.108629 3.912715 10.980343 69 C 2.117539 11.552289 9.561286 70 C 3.376592 14.200234 3.939939 71 C 7.333260 9.356969 2.045561 72 C 8.206007 12.753366 11.794540 73 C 5.682287 15.622578 10.587415 74 C 11.310181 15.767390 11.511425 75 C 12.276913 16.025126 2.765001 76 C 6.973357 14.859768 2.213491 77 C 11.118872 12.500897 2.118653 78 C 15.559830 15.784304 4.555660 79 C 15.163425 15.870006 9.932495 80 C 12.601133 10.550004 12.473327 81 C 16.282862 10.415950 11.462760 82 C 14.093666 4.972419 11.499853 83 C 14.379441 4.734617 2.981391 84 C 16.184721 10.148744 2.882229 85 C 12.049339 7.846390 2.172979 86 C 9.586264 2.077414 3.983103 87 C 12.560121 2.160152 9.562113 88 C 11.403701 7.178247 12.332548 89 H 2.729066 8.159509 2.343242 90 H 4.274082 9.078989 2.305681 91 H 2.798361 9.841678 2.978290 92 H 6.553148 4.646879 1.546489 93 H 8.229082 4.321753 2.110680 94 H 7.623477 6.002366 2.049749 95 H 5.432166 8.745547 11.758971 96 H 3.853096 8.013309 12.208378 97 H 3.941943 9.736932 11.697718 98 H 7.884295 3.140020 10.908707 99 H 6.215749 3.502384 11.469141 100 H 7.488931 4.770760 11.543840 101 H 1.995779 11.614738 10.650226 102 H 2.397077 10.533484 9.269234 103 H 1.181652 11.844586 9.068279 104 H 2.441887 14.593772 4.359854 105 H 3.335117 14.240068 2.844184 106 H 4.228995 14.780478 4.311141 107 H 6.984090 8.747281 2.887955 108 H 8.293747 8.966878 1.686362 109 H 6.596290 9.347552 1.232319 110 H 8.426886 13.340436 10.893905 111 H 9.147594 12.399300 12.233073 112 H 7.658771 13.363379 12.525176 113 H 6.148814 14.877192 11.239044 114 H 4.628830 15.360980 10.427470 115 H 5.759910 16.621003 11.036991 116 H 10.863057 16.601306 12.067678 117 H 12.388749 15.719254 11.708092 118 H 10.845785 14.821375 11.808936 119 H 11.977787 16.932448 2.224927 120 H 11.861010 15.142961 2.272690 121 H 13.369773 15.949676 2.790477 122 H 5.967224 14.455607 2.043898 123 H 7.713546 14.080571 2.005005 124 H 7.143440 15.728776 1.565658 125 H 11.503112 13.123550 1.300393 126 H 10.678287 13.120118 2.909255 127 H 10.355455 11.814698 1.731623 128 H 15.632565 15.904950 3.467385 129 H 16.376167 16.335003 5.039677 130 H 14.593674 16.150387 4.921279 131 H 14.221154 16.169176 9.459999 132 H 15.992853 16.473023 9.541191 133 H 15.101304 15.996536 11.020731 134 H 11.778886 10.078438 13.023561 135 H 13.328413 10.961074 13.184164 136 H 13.075242 9.815535 11.813275 137 H 16.505766 11.489334 11.422524 138 H 17.104957 9.879369 11.953513 139 H 15.349987 10.251351 12.008254 140 H 13.108056 4.490490 11.517408 141 H 14.088476 5.844911 12.159910 142 H 14.867906 4.269122 11.832850 143 H 13.812937 3.795833 3.010236 144 H 15.336072 4.581475 2.466117 145 H 13.792167 5.502149 2.469014 146 H 16.387296 11.226502 2.842609 147 H 15.186054 9.948703 2.479210 148 H 16.943104 9.602525 2.306148 149 H 12.711118 7.870140 3.047243 150 H 11.932761 8.862692 1.778065 151 H 12.460425 7.189002 1.396115 152 H 8.663169 2.544574 4.344388 153 H 9.672179 1.056920 4.376368 154 H 9.596526 2.051309 2.886330 155 H 13.289095 2.903578 9.219436 156 H 12.737027 1.200516 9.061291 157 H 12.628672 2.027143 10.649105 158 H 12.278143 7.428220 11.722795 159 H 11.620188 6.325999 12.987989 160 H 11.108895 8.039046 12.943091 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.182E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.055687 Norm of Displacement of Cartesian Coordinates: 0.108004 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 142 -18979.0024451 -0.0000273 0.000338 0.016239 Step 142 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.273297E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.338486E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.162388E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601639Ha -20.4192288Ha 1.49E-02 63.4m 1 Ef -18978.594523Ha -20.4121125Ha 1.16E-02 63.4m 2 Ef -18978.602504Ha -20.4200943Ha 2.53E-03 63.5m 3 Ef -18978.601809Ha -20.4193989Ha 1.24E-03 63.5m 4 Ef -18978.601703Ha -20.4192925Ha 8.56E-04 63.5m 5 Ef -18978.601663Ha -20.4192533Ha 5.91E-04 63.5m 6 Ef -18978.601659Ha -20.4192485Ha 8.97E-05 63.5m 7 Ef -18978.601678Ha -20.4192679Ha 3.93E-05 63.6m 8 Ef -18978.601682Ha -20.4192722Ha 1.81E-05 63.6m 9 Ef -18978.601683Ha -20.4192734Ha 1.09E-05 63.6m 10 Ef -18978.601685Ha -20.4192747Ha 6.18E-06 63.6m 11 Ef -18978.601686Ha -20.4192759Ha 2.25E-06 63.6m 12 Ef -18978.601686Ha -20.4192764Ha 9.52E-07 63.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17167Ha -4.671eV Energy of Lowest Unoccupied Molecular Orbital: -0.12071Ha -3.285eV 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 15.566289 19.591976 17.803353 -0.000055 -0.000475 -0.000212 df S 13.594826 21.306942 21.556372 -0.000090 0.000139 0.000194 df Au 16.795624 20.889701 8.731853 0.000022 0.000127 0.000118 df S 14.345962 20.992371 4.808415 -0.000082 0.000012 0.000234 df Au 18.147023 24.227317 13.101265 -0.000571 0.000067 -0.000715 df Au 22.002734 26.627776 16.127768 0.003249 0.002633 0.002998 df Au 13.840087 25.499032 10.134400 -0.000495 0.003137 0.000135 df Au 14.588601 15.520858 13.106060 -0.000445 -0.000420 0.000722 df Au 10.541126 17.787361 15.899415 -0.002790 -0.002094 0.000295 df Au 15.602366 11.062088 10.243359 -0.002832 -0.002034 0.000036 df Au 23.292942 22.374266 13.460035 -0.002048 0.000560 -0.000546 df Au 26.720701 19.908927 16.373001 -0.000612 0.000356 -0.000172 df Au 22.339540 26.615472 10.732067 0.000522 -0.002924 0.000280 df Au 27.221142 19.777231 10.993005 0.000814 -0.000512 0.000032 df Au 13.614273 20.955619 13.012843 -0.000278 -0.000834 0.001585 df S 7.596588 15.561711 18.545921 0.000011 -0.000010 -0.000099 df S 30.864614 18.192594 8.776302 0.000217 -0.000026 -0.000564 df Au 23.818001 16.449207 13.444449 -0.000379 -0.001189 0.001687 df Au 20.731095 20.682916 17.958744 -0.001981 0.002073 0.000129 df S 22.450846 22.541196 21.765330 0.000661 -0.000900 -0.000030 df Au 22.000597 19.697702 9.031364 0.000045 0.000091 -0.000002 df S 23.636653 21.691543 5.198391 -0.000201 -0.000117 -0.000125 df Au 23.762341 11.897721 16.207542 0.000914 -0.000228 0.000156 df S 22.056119 30.575989 8.490825 0.000404 -0.000080 -0.000101 df S 20.955873 30.421291 18.366504 -0.001935 0.000067 -0.001763 df Au 19.722876 12.865293 13.067748 -0.000210 -0.000069 -0.000488 df S 27.388187 10.277449 18.453638 0.000234 0.000302 0.000340 df Au 24.229687 11.782890 10.827209 -0.000580 0.000293 -0.000435 df S 27.859826 9.827653 8.918666 0.000119 0.000138 -0.000207 df S 30.570534 18.549835 18.390820 -0.000150 -0.000556 -0.000005 df Au 15.721273 10.887961 15.602730 0.002604 0.002148 0.000033 df S 12.532355 8.261183 17.500742 -0.000013 0.000041 0.000140 df S 12.691702 8.924168 7.466047 0.000093 0.000067 0.000110 df S 13.341567 29.166456 7.478489 -0.000228 -0.000180 -0.000070 df Au 18.892519 15.587461 17.722388 -0.002896 0.001038 0.000687 df S 18.814552 12.765598 21.332309 0.001662 -0.000264 -0.000150 df Au 18.354616 15.797393 8.821699 0.000171 0.000156 0.000096 df S 19.615349 13.643479 4.929553 -0.000004 -0.000143 -0.000068 df Au 13.421233 25.468357 15.422774 0.000858 -0.003137 -0.000116 df Au 10.468234 17.785449 10.523057 0.002765 0.001961 -0.000266 df S 6.968114 15.608309 8.600575 0.000291 0.000297 0.000300 df S 12.246341 29.636307 16.883896 -0.000032 -0.000088 -0.000112 df Au 10.120739 11.945990 17.998478 -0.000090 -0.000072 -0.000309 df Au 9.843915 12.287678 8.004028 -0.000364 -0.000181 -0.000334 df Au 16.598245 29.973390 17.686472 -0.000176 0.000381 0.000258 df Au 17.693666 29.838083 8.077578 -0.000075 0.000256 0.000100 df Au 28.886210 14.461444 18.553696 -0.000045 0.000147 -0.000373 df Au 29.285387 14.044147 8.794606 -0.000578 -0.000019 0.000859 df Au 20.281997 9.835637 7.111733 -0.000017 0.000165 -0.000034 df S 20.922424 5.680498 8.561220 -0.000023 -0.000054 0.000037 df Au 20.611797 5.763000 12.961016 0.000089 0.000107 0.000130 df Au 19.935517 9.080278 19.119420 0.000090 -0.000194 -0.000089 df S 20.486448 5.051961 17.321168 -0.000091 -0.000075 -0.000177 df Au 26.371836 24.317776 7.529098 -0.000069 0.000032 -0.000035 df S 29.839549 26.461188 9.334526 0.000135 0.000053 0.000063 df Au 29.239440 26.365178 13.722206 -0.000154 0.000118 -0.000046 df Au 25.856485 24.467483 19.679852 0.000702 -0.000447 0.000117 df S 29.394802 26.657193 18.136774 -0.000079 0.000242 -0.000198 df Au 10.599229 22.173692 6.887194 -0.000079 -0.000070 0.000018 df S 6.617914 23.498986 8.374212 0.000072 0.000022 -0.000007 df Au 6.881201 23.628130 12.787336 -0.000006 0.000015 -0.000101 df Au 10.169118 22.670604 19.080570 0.000044 0.000083 -0.000020 df S 6.429770 24.131931 17.152560 -0.000092 -0.000120 0.000064 df Au 18.928866 18.745781 13.355504 0.003904 0.000057 -0.004482 df C 6.334218 16.822174 5.409380 -0.000005 0.000139 -0.000015 df C 13.876025 9.372094 4.230560 0.000037 0.000004 0.000015 df C 8.245443 16.502019 21.827798 -0.000003 0.000047 0.000150 df C 13.428434 7.382764 20.739934 0.000021 -0.000028 0.000094 df C 4.000372 21.831581 18.070009 0.000131 0.000117 -0.000043 df C 6.379242 26.834937 7.448616 -0.000031 -0.000017 0.000001 df C 13.863025 17.690340 3.862436 0.000006 0.000011 0.000017 df C 15.508517 24.105795 22.285264 -0.000095 -0.000051 -0.000010 df C 10.733393 29.527063 20.006174 0.000059 -0.000013 0.000006 df C 21.369325 29.790596 21.758812 -0.000055 -0.000012 0.000112 df C 23.193581 30.272997 5.221862 -0.000129 0.000001 0.000003 df C 13.174003 28.081526 4.181658 0.000072 -0.000008 0.000068 df C 21.018851 23.614253 3.999020 0.000098 0.000011 0.000123 df C 29.400780 29.824393 8.608121 -0.000053 -0.000126 0.000034 df C 28.651101 29.991331 18.767232 -0.000129 -0.000022 0.000129 df C 23.824453 19.930308 23.570170 -0.000146 0.000158 -0.000016 df C 30.777647 19.687793 21.663496 -0.000003 0.000691 0.000447 df C 26.632948 9.405960 21.737369 0.000039 -0.000677 -0.000269 df C 27.173806 8.952691 5.630869 0.000059 -0.000017 -0.000030 df C 30.596115 19.175253 5.456870 0.000041 -0.000056 0.000071 df C 22.767517 14.826828 4.108104 0.000043 0.000012 -0.000013 df C 18.112008 3.928958 7.525030 0.000075 -0.000034 0.000031 df C 23.734712 4.085392 18.070931 0.000038 0.000072 0.000078 df C 21.540132 13.565004 23.301606 -0.000144 -0.000028 -0.000000 df H 5.153967 15.426761 4.428402 -0.000014 0.000005 0.000004 df H 8.083238 17.145292 4.353431 0.000021 -0.000164 0.000020 df H 5.304324 18.607914 5.624111 -0.000000 -0.000025 0.000018 df H 12.378226 8.780673 2.923577 -0.000011 0.000005 -0.000008 df H 15.545413 8.165510 3.988609 -0.000015 -0.000018 0.000013 df H 14.401646 11.341660 3.874351 -0.000010 -0.000004 -0.000000 df H 10.276887 16.527130 22.221200 0.000008 -0.000002 -0.000012 df H 7.293205 15.144208 23.073448 -0.000003 0.000004 -0.000013 df H 7.461380 18.401680 22.109532 0.000014 -0.000007 -0.000012 df H 14.893950 5.922564 20.602094 -0.000007 -0.000001 -0.000006 df H 11.740669 6.605798 21.661569 0.000002 0.000023 0.000002 df H 14.146962 9.001849 21.808602 0.000031 0.000001 -0.000011 df H 3.769227 21.949954 20.127675 -0.000022 -0.000014 0.000012 df H 4.530818 19.906461 17.519431 -0.000002 -0.000032 0.000018 df H 2.231721 22.381691 17.137169 -0.000013 -0.000029 0.000004 df H 4.612586 27.576709 8.243103 -0.000028 -0.000017 -0.000010 df H 6.300398 26.910844 5.378002 0.000025 -0.000012 0.000006 df H 7.989491 27.932411 8.150007 -0.000015 -0.000003 0.000014 df H 13.202867 16.537248 5.453433 -0.000018 -0.000003 0.000002 df H 15.678463 16.953956 3.183861 0.000004 -0.000004 -0.000003 df H 12.470852 17.673557 2.325176 0.000007 -0.000005 -0.000007 df H 15.924913 25.215530 20.583190 0.000023 0.000004 -0.000000 df H 17.288336 23.435856 23.112274 0.000025 0.000013 -0.000027 df H 14.475877 25.258907 23.666790 0.000003 0.000006 -0.000011 df H 11.613322 28.117839 21.238078 -0.000024 -0.000018 -0.000012 df H 8.742154 29.034851 19.703770 -0.000009 0.000038 0.000002 df H 10.882291 31.413964 20.854977 0.000001 -0.000001 -0.000002 df H 20.525491 31.367000 22.810040 0.000000 -0.000001 -0.000009 df H 23.407547 29.698526 22.130081 0.000012 -0.000013 -0.000019 df H 20.491044 28.003168 22.320698 0.000021 0.000001 -0.000010 df H 22.627403 31.986758 4.200331 -0.000003 0.000010 0.000006 df H 22.407936 28.605087 4.293043 0.000011 -0.000007 0.000001 df H 25.259060 30.131516 5.268357 0.000008 -0.000009 -0.000014 df H 11.273249 27.315766 3.862356 -0.000033 0.000080 -0.000033 df H 14.573686 26.610103 3.787207 -0.000051 -0.000061 0.000017 df H 13.493144 29.723435 2.956392 0.000011 -0.000006 -0.000024 df H 21.747246 24.787791 2.451437 -0.000043 -0.000014 -0.000027 df H 20.184588 24.787450 5.489754 0.000001 0.000002 0.000007 df H 19.576235 22.317058 3.268314 -0.000030 0.000006 -0.000012 df H 29.537674 30.052954 6.551619 0.000002 0.000027 -0.000005 df H 30.942552 30.866772 9.522426 -0.000009 0.000020 -0.000004 df H 27.574628 30.514227 9.299927 0.000001 0.000005 0.000012 df H 26.870549 30.555640 17.873470 0.000082 0.000025 -0.000097 df H 30.217935 31.131181 18.026983 0.000052 0.000013 0.000052 df H 28.533127 30.230883 20.823527 -0.000003 -0.000013 -0.000008 df H 22.275107 19.034299 24.612096 -0.000037 -0.000055 -0.000027 df H 25.200438 20.708085 24.911347 0.000098 -0.000021 -0.000044 df H 24.721900 18.545653 22.320135 -0.000004 -0.000053 -0.000011 df H 31.201814 21.715014 21.581227 0.000056 -0.000185 -0.000174 df H 32.332846 18.672841 22.587317 -0.000033 -0.000050 -0.000019 df H 29.018078 19.377442 22.699980 0.000031 -0.000237 0.000002 df H 24.770303 8.495417 21.774296 -0.000094 0.000312 -0.000019 df H 26.623688 11.058302 22.980361 0.000048 0.000060 0.000107 df H 28.098739 8.081154 22.368241 0.000100 0.000294 0.000039 df H 26.098240 7.181551 5.680307 0.000013 0.000017 0.000004 df H 28.981774 8.661511 4.658286 -0.000020 -0.000014 0.000015 df H 26.067962 10.407573 4.664811 -0.000059 -0.000001 0.000002 df H 30.979709 21.211868 5.383889 -0.000019 0.000021 0.000003 df H 28.710024 18.798408 4.692008 -0.000017 0.000017 -0.000012 df H 32.030686 18.143443 4.369741 -0.000003 0.000018 0.000010 df H 24.017429 14.872485 5.760706 -0.000011 0.000004 0.000001 df H 22.549184 16.746795 3.359810 -0.000005 0.000009 0.000025 df H 23.544185 13.582521 2.641679 -0.000017 0.000016 -0.000013 df H 16.367591 4.812157 8.207257 -0.000003 0.000018 -0.000038 df H 18.272313 1.999728 8.266747 0.000007 0.000020 0.000017 df H 18.131918 3.880616 5.452329 0.000011 -0.000003 -0.000016 df H 25.110424 5.492926 17.425912 0.000018 -0.000011 -0.000040 df H 24.072207 2.273112 17.123308 0.000020 0.000009 -0.000028 df H 23.861690 3.832946 20.125011 -0.000005 0.000012 -0.000009 df H 23.191910 14.038883 22.149015 0.000041 -0.000036 0.000009 df H 21.952113 11.955568 24.540699 0.000075 -0.000028 -0.000069 df H 20.981407 15.191922 24.454159 0.000036 0.000014 -0.000009 df binding energy -20.8200600Ha -566.54290eV -13065.046kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1275728Ha Electrostatic = 5.0650992Ha Exchange-correlation = 7.3372748Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007836Ha ===================== Total DFT-D energy = -18979.0024701Ha Total Energy Binding E Time Iter Ef -18979.002470Ha -20.8200600Ha 63.8m 14 Df binding energy extrapolated to T=0K -20.8200600 Ha -566.54290 eV Evaluating last optimization step: Predicted energy change = -0.182E-04 Ha Actual energy change = -0.250E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.237325 10.367627 9.421128 2 S 7.194072 11.275148 11.407141 3 Au 8.887861 11.054354 4.620698 4 S 7.591556 11.108684 2.544504 5 Au 9.602991 12.820544 6.932891 6 Au 11.643346 14.090812 8.534447 7 Au 7.323859 13.493507 5.362894 8 Au 7.719955 8.213285 6.935428 9 Au 5.578124 9.412666 8.413608 10 Au 8.256416 5.853805 5.420552 11 Au 12.326094 11.839952 7.122744 12 Au 14.139986 10.535350 8.664219 13 Au 11.821576 14.084301 5.679165 14 Au 14.404808 10.465660 5.817248 15 Au 7.204363 11.089236 6.886100 16 S 4.019941 8.234903 9.814079 17 S 16.332850 9.627106 4.644219 18 Au 12.603943 8.704546 7.114496 19 Au 10.970423 10.944928 9.503358 20 S 11.880476 11.928287 11.517716 21 Au 11.642215 10.423575 4.779192 22 S 12.507978 11.478670 2.750870 23 Au 12.574489 6.296003 8.576662 24 S 11.671596 16.180117 4.493151 25 S 11.089370 16.098254 9.719135 26 Au 10.436896 6.808020 6.915154 27 S 14.493204 5.438592 9.765245 28 Au 12.821798 6.235237 5.729512 29 S 14.742785 5.200570 4.719555 30 S 16.177230 9.816150 9.732003 31 Au 8.319339 5.761661 8.256609 32 S 6.631836 4.371630 9.260994 33 S 6.716159 4.722466 3.950862 34 S 7.060053 15.434224 3.957446 35 Au 9.997490 8.248529 9.378284 36 S 9.956232 6.755263 11.288572 37 Au 9.712845 8.359620 4.668242 38 S 10.379995 7.219818 2.608607 39 Au 7.102211 13.477274 8.161381 40 Au 5.539551 9.411654 5.568562 41 S 3.687367 8.259562 4.551228 42 S 6.480485 15.682858 8.934573 43 Au 5.355664 6.321546 9.524384 44 Au 5.209176 6.502359 4.235549 45 Au 8.783413 15.861235 9.359278 46 Au 9.363085 15.789634 4.274470 47 Au 15.285924 7.652667 9.818193 48 Au 15.497159 7.431842 4.653905 49 Au 10.732771 5.204795 3.763367 50 S 11.071670 3.005990 4.530403 51 Au 10.907293 3.049648 6.858674 52 Au 10.549421 4.805076 10.117561 53 S 10.840962 2.673383 9.165968 54 Au 13.955375 12.868413 3.984227 55 S 15.790410 14.002657 4.939619 56 Au 15.472845 13.951851 7.261479 57 Au 13.682662 12.947634 10.414129 58 S 15.555060 14.106379 9.597567 59 Au 5.608870 11.733812 3.644546 60 S 3.502049 12.435128 4.431442 61 Au 3.641375 12.503468 6.766767 62 Au 5.381266 11.996767 10.097003 63 S 3.402488 12.770068 9.076744 64 Au 10.016725 9.919840 7.067428 65 C 3.351924 8.901911 2.862521 66 C 7.342876 4.959498 2.238716 67 C 4.363301 8.732492 11.550773 68 C 7.106021 3.906790 10.975100 69 C 2.116905 11.552775 9.562237 70 C 3.375749 14.200437 3.941638 71 C 7.335997 9.361325 2.043913 72 C 8.206754 12.756238 11.792854 73 C 5.679867 15.625049 10.586811 74 C 11.308160 15.764504 11.514268 75 C 12.273514 16.019780 2.763290 76 C 6.971382 14.860104 2.212838 77 C 11.122697 12.496124 2.116190 78 C 15.558223 15.782389 4.555222 79 C 15.161510 15.870729 9.931192 80 C 12.607358 10.546665 12.472797 81 C 16.286829 10.418331 11.463829 82 C 14.093549 4.977420 11.502920 83 C 14.379759 4.737560 2.979727 84 C 16.190767 10.147107 2.887651 85 C 12.048051 7.846020 2.173915 86 C 9.584462 2.079115 3.982074 87 C 12.559869 2.161896 9.562725 88 C 11.398547 7.178291 12.330679 89 H 2.727362 8.163490 2.343409 90 H 4.277466 9.072898 2.303736 91 H 2.806928 9.846884 2.976151 92 H 6.550275 4.646532 1.547091 93 H 8.226278 4.321002 2.110681 94 H 7.621023 6.001748 2.050218 95 H 5.438294 8.745780 11.758953 96 H 3.859398 8.013970 12.209943 97 H 3.948392 9.737750 11.699861 98 H 7.881539 3.134086 10.902159 99 H 6.212894 3.495638 11.462809 100 H 7.486250 4.763574 11.540615 101 H 1.994589 11.615416 10.651107 102 H 2.397606 10.534045 9.270884 103 H 1.180976 11.843881 9.068599 104 H 2.440875 14.592966 4.362062 105 H 3.334027 14.240605 2.845916 106 H 4.227856 14.781196 4.312798 107 H 6.986656 8.751135 2.885832 108 H 8.296685 8.971647 1.684827 109 H 6.599291 9.352444 1.230430 110 H 8.427101 13.343484 10.892155 111 H 9.148593 12.401721 12.230488 112 H 7.660304 13.366438 12.523926 113 H 6.145505 14.879320 11.238707 114 H 4.626149 15.364581 10.426786 115 H 5.758660 16.623554 11.035979 116 H 10.861622 16.598702 12.070554 117 H 12.386741 15.715783 11.710735 118 H 10.843393 14.818638 11.811605 119 H 11.973906 16.926664 2.222719 120 H 11.857769 15.137160 2.271780 121 H 13.366519 15.944912 2.787894 122 H 5.965547 14.454881 2.043871 123 H 7.712063 14.081460 2.004104 124 H 7.140265 15.728965 1.564455 125 H 11.508147 13.117134 1.297245 126 H 10.681224 13.116953 2.905053 127 H 10.359298 11.809679 1.729517 128 H 15.630664 15.903338 3.466967 129 H 16.374093 16.333992 5.039051 130 H 14.591865 16.147433 4.921310 131 H 14.219282 16.169348 9.458233 132 H 15.990643 16.473912 9.539468 133 H 15.099081 15.997494 11.019336 134 H 11.787479 10.072517 13.024160 135 H 13.335498 10.958247 13.182517 136 H 13.082266 9.813937 11.811307 137 H 16.511289 11.491091 11.420294 138 H 17.109805 9.881242 11.952693 139 H 15.355706 10.254101 12.012312 140 H 13.107880 4.495581 11.522461 141 H 14.088649 5.851802 12.160683 142 H 14.869212 4.276362 11.836764 143 H 13.810594 3.800313 3.005889 144 H 15.336494 4.583474 2.465059 145 H 13.794572 5.507450 2.468511 146 H 16.393756 11.224837 2.849031 147 H 15.192691 9.947689 2.482903 148 H 16.949909 9.601097 2.312367 149 H 12.709476 7.870180 3.048435 150 H 11.932515 8.862022 1.777935 151 H 12.459046 7.187560 1.397916 152 H 8.661356 2.546484 4.343093 153 H 9.669292 1.058210 4.374574 154 H 9.594998 2.053533 2.885248 155 H 13.287864 2.906731 9.221395 156 H 12.738463 1.202879 9.061264 157 H 12.627063 2.028308 10.649697 158 H 12.272630 7.429057 11.720754 159 H 11.616558 6.326614 12.986378 160 H 11.102882 8.039219 12.940584 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.174E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.060150 Norm of Displacement of Cartesian Coordinates: 0.112813 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 143 -18979.0024701 -0.0000250 0.000362 0.019165 Step 143 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.250189E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.361623E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.191651E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601643Ha -20.4192326Ha 1.49E-02 63.8m 1 Ef -18978.594545Ha -20.4121348Ha 1.16E-02 63.9m 2 Ef -18978.602525Ha -20.4201145Ha 2.53E-03 63.9m 3 Ef -18978.601829Ha -20.4194190Ha 1.23E-03 63.9m 4 Ef -18978.601723Ha -20.4193129Ha 8.55E-04 63.9m 5 Ef -18978.601684Ha -20.4192740Ha 5.91E-04 63.9m 6 Ef -18978.601679Ha -20.4192693Ha 8.96E-05 63.9m 7 Ef -18978.601699Ha -20.4192887Ha 3.92E-05 64.0m 8 Ef -18978.601703Ha -20.4192929Ha 1.80E-05 64.0m 9 Ef -18978.601704Ha -20.4192942Ha 1.09E-05 64.0m 10 Ef -18978.601706Ha -20.4192956Ha 5.77E-06 64.0m 11 Ef -18978.601707Ha -20.4192968Ha 2.19E-06 64.0m 12 Ef -18978.601707Ha -20.4192973Ha 9.41E-07 64.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17166Ha -4.671eV Energy of Lowest Unoccupied Molecular Orbital: -0.12071Ha -3.285eV 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 15.566590 19.596802 17.802969 -0.000130 -0.000486 -0.000163 df S 13.595461 21.313672 21.553925 -0.000122 0.000174 0.000095 df Au 16.797975 20.895574 8.731351 0.000015 0.000205 0.000099 df S 14.350956 21.001095 4.806300 0.000002 0.000041 0.000162 df Au 18.147053 24.228347 13.103550 -0.000461 0.000071 -0.000721 df Au 22.000641 26.623820 16.131107 0.003218 0.002558 0.002939 df Au 13.844269 25.502957 10.134578 -0.000420 0.003047 0.000190 df Au 14.588409 15.524289 13.104672 -0.000396 -0.000366 0.000706 df Au 10.540776 17.791723 15.898286 -0.002877 -0.002117 0.000319 df Au 15.598550 11.063721 10.242564 -0.002853 -0.002029 0.000035 df Au 23.292261 22.372374 13.462796 -0.002099 0.000636 -0.000442 df Au 26.716603 19.906053 16.377695 -0.000665 0.000410 -0.000138 df Au 22.342143 26.611842 10.733945 0.000540 -0.002958 0.000335 df Au 27.221502 19.775130 10.995163 0.000809 -0.000502 -0.000060 df Au 13.613983 20.958317 13.011526 -0.000332 -0.000877 0.001580 df S 7.603973 15.565693 18.550446 0.000067 0.000128 -0.000057 df S 30.870139 18.189299 8.786677 0.000249 -0.000174 -0.000514 df Au 23.816491 16.447986 13.443131 -0.000413 -0.001263 0.001661 df Au 20.734117 20.679073 17.961260 -0.001987 0.002121 0.000043 df S 22.454983 22.532898 21.770652 0.000703 -0.000933 -0.000035 df Au 22.000106 19.696171 9.032364 -0.000000 0.000056 -0.000055 df S 23.642605 21.684119 5.199851 -0.000208 -0.000073 -0.000080 df Au 23.758837 11.899792 16.208080 0.001025 -0.000196 0.000218 df S 22.050477 30.567842 8.486503 0.000207 -0.000143 -0.000185 df S 20.953131 30.416797 18.371473 -0.001867 0.000085 -0.001677 df Au 19.720571 12.866280 13.066032 -0.000313 -0.000019 -0.000489 df S 27.381764 10.277958 18.453654 0.000091 0.000325 -0.000141 df Au 24.229740 11.783679 10.826416 -0.000522 0.000319 -0.000461 df S 27.858203 9.826793 8.915949 0.000083 0.000042 -0.000209 df S 30.568283 18.547577 18.392329 -0.000194 -0.000544 -0.000251 df Au 15.718809 10.888614 15.600136 0.002643 0.002166 -0.000012 df S 12.529400 8.257911 17.493356 0.000046 -0.000063 0.000184 df S 12.689693 8.922070 7.467230 0.000129 0.000053 0.000165 df S 13.338563 29.167691 7.474200 -0.000046 -0.000149 -0.000103 df Au 18.887668 15.587237 17.721497 -0.002813 0.001054 0.000721 df S 18.804848 12.763862 21.329425 0.001633 -0.000341 -0.000197 df Au 18.351143 15.799095 8.822002 0.000222 0.000053 0.000059 df S 19.611236 13.645348 4.931459 -0.000066 0.000015 -0.000047 df Au 13.416724 25.471472 15.421675 0.000790 -0.003035 -0.000060 df Au 10.467332 17.789603 10.521988 0.002800 0.002051 -0.000244 df S 6.968315 15.609715 8.599146 0.000179 0.000247 0.000462 df S 12.242770 29.638204 16.884114 -0.000040 -0.000156 -0.000146 df Au 10.121781 11.945711 17.997587 -0.000112 -0.000065 -0.000303 df Au 9.843093 12.286911 8.004170 -0.000296 -0.000248 -0.000358 df Au 16.594774 29.971588 17.689287 -0.000243 0.000357 0.000241 df Au 17.689524 29.834702 8.073175 -0.000082 0.000259 0.000112 df Au 28.889810 14.457038 18.562413 0.000029 -0.000051 -0.000044 df Au 29.289846 14.042450 8.799379 -0.000495 0.000138 0.000793 df Au 20.279043 9.836226 7.113617 0.000005 0.000110 0.000008 df S 20.919453 5.679799 8.560648 -0.000101 -0.000154 0.000058 df Au 20.609957 5.761646 12.960082 0.000064 0.000105 0.000074 df Au 19.930003 9.080121 19.117876 0.000046 -0.000164 -0.000072 df S 20.485082 5.052259 17.320569 -0.000120 -0.000032 -0.000203 df Au 26.374117 24.313372 7.530307 -0.000065 0.000023 -0.000012 df S 29.840053 26.458782 9.335156 0.000133 0.000020 0.000024 df Au 29.236457 26.362731 13.722613 -0.000179 0.000088 -0.000049 df Au 25.856169 24.465012 19.683916 0.000694 -0.000518 0.000195 df S 29.390881 26.657859 18.136975 -0.000098 0.000258 -0.000237 df Au 10.603340 22.177695 6.888427 -0.000054 -0.000048 0.000047 df S 6.620308 23.498274 8.377723 -0.000015 0.000016 -0.000015 df Au 6.882220 23.628331 12.791493 0.000014 0.000010 0.000003 df Au 10.166727 22.675323 19.082137 -0.000028 0.000048 -0.000044 df S 6.426742 24.134562 17.155653 0.000006 -0.000080 0.000042 df Au 18.928799 18.746999 13.356589 0.003925 0.000015 -0.004453 df C 6.337264 16.824951 5.406695 -0.000002 0.000302 -0.000163 df C 13.872882 9.369847 4.231203 0.000030 0.000013 0.000021 df C 8.259195 16.504220 21.830945 -0.000013 0.000011 0.000071 df C 13.424076 7.372369 20.730604 0.000013 -0.000010 0.000034 df C 3.998360 21.832386 18.072697 0.000076 0.000097 -0.000030 df C 6.378409 26.834381 7.453201 -0.000045 -0.000009 -0.000015 df C 13.869034 17.699514 3.857367 0.000013 -0.000033 -0.000004 df C 15.510762 24.111310 22.283334 -0.000062 -0.000061 0.000037 df C 10.728833 29.529863 20.006127 0.000033 0.000007 0.000023 df C 21.366978 29.786194 21.763470 -0.000054 -0.000014 0.000106 df C 23.188888 30.262325 5.218444 -0.000206 -0.000039 0.000045 df C 13.169272 28.081415 4.177991 0.000079 0.000017 0.000067 df C 21.027536 23.603998 3.990624 0.000114 -0.000019 0.000079 df C 29.398555 29.821633 8.608374 -0.000079 -0.000135 -0.000001 df C 28.645673 29.991909 18.766336 -0.000050 0.000014 0.000181 df C 23.838349 19.924871 23.571520 -0.000244 0.000171 -0.000052 df C 30.784430 19.688286 21.664500 -0.000130 0.000728 0.000573 df C 26.628665 9.414223 21.741499 0.000103 -0.000472 -0.000025 df C 27.174149 8.961618 5.625241 0.000165 -0.000006 -0.000021 df C 30.606876 19.173444 5.466987 -0.000014 -0.000041 0.000065 df C 22.764369 14.825968 4.110252 0.000016 -0.000003 0.000015 df C 18.108858 3.930662 7.523152 0.000150 0.000072 0.000078 df C 23.733498 4.087808 18.074230 0.000165 0.000083 0.000104 df C 21.528751 13.568907 23.299027 -0.000103 -0.000032 -0.000002 df H 5.150130 15.433658 4.428040 0.000000 -0.000029 -0.000009 df H 8.086551 17.138162 4.348479 -0.000043 -0.000233 -0.000002 df H 5.316851 18.616017 5.621866 0.000044 -0.000007 0.000041 df H 12.374742 8.778028 2.924805 -0.000010 -0.000001 -0.000008 df H 15.542481 8.163753 3.988384 -0.000015 -0.000014 0.000002 df H 14.397952 11.339515 3.874796 -0.000009 -0.000009 0.000004 df H 10.291304 16.528559 22.221083 0.000014 0.000003 0.000001 df H 7.308585 15.146385 23.077839 -0.000007 0.000006 -0.000012 df H 7.476297 18.404081 22.114932 0.000015 -0.000001 -0.000006 df H 14.889526 5.912315 20.590475 -0.000003 -0.000010 -0.000003 df H 11.735912 6.593466 21.649987 0.000001 0.000021 0.000011 df H 14.142051 8.989022 21.803403 0.000024 0.000000 -0.000009 df H 3.766281 21.951360 20.130205 -0.000013 -0.000015 0.000010 df H 4.530967 19.907470 17.523353 0.000007 -0.000043 0.000021 df H 2.229890 22.380693 17.138484 -0.000014 -0.000028 -0.000004 df H 4.611819 27.574268 8.249468 -0.000019 -0.000026 -0.000003 df H 6.298050 26.911101 5.382681 0.000026 -0.000008 0.000011 df H 7.988374 27.932781 8.153912 -0.000008 0.000002 0.000020 df H 13.208833 16.545350 5.447483 -0.000014 0.000009 0.000000 df H 15.684769 16.963944 3.178776 0.000006 -0.000002 0.000005 df H 12.477115 17.683804 2.319896 0.000006 0.000002 -0.000006 df H 15.926277 25.222108 20.581667 0.000020 0.000012 -0.000004 df H 17.290709 23.439765 23.108741 0.000019 0.000009 -0.000037 df H 14.479520 25.264106 23.666189 0.000002 0.000013 -0.000015 df H 11.607543 28.119924 21.238153 -0.000020 -0.000023 -0.000006 df H 8.737282 29.039163 19.703426 -0.000012 0.000033 0.000001 df H 10.879513 31.416652 20.854821 0.000014 -0.000005 -0.000006 df H 20.524394 31.363318 22.814625 0.000011 0.000012 -0.000018 df H 23.405268 29.693365 22.134123 0.000010 -0.000002 -0.000022 df H 20.488134 27.999203 22.325811 0.000025 0.000001 -0.000017 df H 22.622180 31.974765 4.194948 0.000010 0.000014 -0.000003 df H 22.404736 28.593136 4.290847 0.000019 0.000012 0.000012 df H 25.254575 30.122577 5.265396 0.000035 0.000005 -0.000028 df H 11.269443 27.312382 3.860750 -0.000034 0.000058 -0.000030 df H 14.570692 26.611981 3.782551 -0.000057 -0.000055 0.000014 df H 13.485019 29.723359 2.951916 0.000010 -0.000013 -0.000019 df H 21.759539 24.773780 2.441902 -0.000029 -0.000021 -0.000017 df H 20.189747 24.780859 5.476518 -0.000006 0.000021 0.000014 df H 19.586247 22.305178 3.260180 -0.000032 0.000004 0.000001 df H 29.535262 30.050256 6.551904 0.000012 0.000028 0.000006 df H 30.939712 30.865018 9.522622 -0.000003 0.000018 0.000005 df H 27.572085 30.510225 9.300559 0.000006 0.000009 0.000029 df H 26.864335 30.554749 17.873097 0.000068 0.000029 -0.000097 df H 30.211336 31.132285 18.024504 0.000036 0.000011 0.000022 df H 28.527877 30.231872 20.822542 -0.000037 -0.000033 -0.000017 df H 22.294272 19.023715 24.616312 0.000025 -0.000049 -0.000037 df H 25.214449 20.706204 24.910485 0.000107 -0.000025 -0.000053 df H 24.738678 18.543738 22.319648 0.000053 -0.000017 0.000004 df H 31.210232 21.715188 21.580486 0.000094 -0.000151 -0.000138 df H 32.341592 18.672531 22.584402 -0.000011 -0.000072 -0.000007 df H 29.028002 19.378894 22.706369 0.000090 -0.000251 0.000010 df H 24.766917 8.501508 21.780903 -0.000125 0.000263 -0.000034 df H 26.618717 11.069667 22.980258 0.000061 0.000061 0.000117 df H 28.095649 8.091659 22.374148 0.000086 0.000269 0.000023 df H 26.093460 7.193390 5.668195 -0.000036 0.000034 -0.000009 df H 28.982559 8.669232 4.653977 -0.000022 0.000013 0.000016 df H 26.072952 10.421704 4.661870 -0.000083 -0.000021 0.000007 df H 30.991018 21.210000 5.395310 -0.000016 0.000019 -0.000007 df H 28.721914 18.797166 4.699187 0.000002 0.000014 -0.000006 df H 32.042860 18.141914 4.381394 -0.000002 0.000019 -0.000006 df H 24.013684 14.872609 5.763289 0.000003 0.000003 -0.000002 df H 22.547861 16.745288 3.359753 0.000000 0.000009 0.000021 df H 23.541133 13.579655 2.645575 0.000002 0.000012 -0.000007 df H 16.364412 4.813550 8.205694 -0.000007 0.000003 -0.000045 df H 18.267970 2.000480 8.262800 -0.000004 0.000002 0.000003 df H 18.129048 3.883856 5.450375 0.000018 -0.000009 -0.000026 df H 25.108474 5.496903 17.431701 -0.000029 -0.000019 0.000002 df H 24.073113 2.276044 17.126326 0.000001 -0.000008 -0.000035 df H 23.857658 3.834851 20.128390 -0.000014 0.000019 -0.000014 df H 23.179811 14.045224 22.146525 0.000029 -0.000013 0.000020 df H 21.943573 11.961679 24.540100 0.000089 -0.000023 -0.000066 df H 20.966240 15.196101 24.449296 0.000026 0.000009 -0.000038 df binding energy -20.8200833Ha -566.54353eV -13065.060kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1356705Ha Electrostatic = 5.0730363Ha Exchange-correlation = 7.3374146Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007861Ha ===================== Total DFT-D energy = -18979.0024934Ha Total Energy Binding E Time Iter Ef -18979.002493Ha -20.8200833Ha 64.2m 14 Df binding energy extrapolated to T=0K -20.8200833 Ha -566.54353 eV Evaluating last optimization step: Predicted energy change = -0.174E-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 8.237485 10.370181 9.420926 2 S 7.194408 11.278709 11.405846 3 Au 8.889105 11.057461 4.620432 4 S 7.594199 11.113301 2.543384 5 Au 9.603007 12.821089 6.934100 6 Au 11.642238 14.088719 8.536214 7 Au 7.326072 13.495583 5.362988 8 Au 7.719854 8.215100 6.934694 9 Au 5.577938 9.414975 8.413011 10 Au 8.254397 5.854669 5.420131 11 Au 12.325734 11.838951 7.124205 12 Au 14.137818 10.533830 8.666703 13 Au 11.822953 14.082380 5.680159 14 Au 14.404998 10.464548 5.818390 15 Au 7.204209 11.090664 6.885403 16 S 4.023849 8.237010 9.816473 17 S 16.335774 9.625362 4.649709 18 Au 12.603144 8.703899 7.113798 19 Au 10.972022 10.942894 9.504689 20 S 11.882665 11.923896 11.520533 21 Au 11.641955 10.422765 4.779721 22 S 12.511128 11.474742 2.751643 23 Au 12.572635 6.297099 8.576946 24 S 11.668610 16.175805 4.490864 25 S 11.087920 16.095876 9.721765 26 Au 10.435677 6.808542 6.914246 27 S 14.489806 5.438861 9.765253 28 Au 12.821826 6.235654 5.729093 29 S 14.741926 5.200115 4.718117 30 S 16.176039 9.814955 9.732801 31 Au 8.318036 5.762006 8.255237 32 S 6.630273 4.369898 9.257085 33 S 6.715096 4.721356 3.951488 34 S 7.058463 15.434877 3.955176 35 Au 9.994923 8.248411 9.377812 36 S 9.951097 6.754345 11.287046 37 Au 9.711007 8.360521 4.668402 38 S 10.377819 7.220807 2.609615 39 Au 7.099825 13.478922 8.160799 40 Au 5.539074 9.413852 5.567996 41 S 3.687474 8.260305 4.550472 42 S 6.478595 15.683862 8.934689 43 Au 5.356216 6.321398 9.523913 44 Au 5.208741 6.501954 4.235624 45 Au 8.781576 15.860282 9.360768 46 Au 9.360893 15.787845 4.272140 47 Au 15.287829 7.650335 9.822806 48 Au 15.499519 7.430945 4.656431 49 Au 10.731208 5.205107 3.764364 50 S 11.070098 3.005620 4.530100 51 Au 10.906320 3.048931 6.858180 52 Au 10.546503 4.804993 10.116744 53 S 10.840238 2.673540 9.165650 54 Au 13.956582 12.866082 3.984867 55 S 15.790676 14.001385 4.939952 56 Au 15.471267 13.950557 7.261694 57 Au 13.682495 12.946327 10.416280 58 S 15.552984 14.106731 9.597674 59 Au 5.611046 11.735931 3.645199 60 S 3.503316 12.434751 4.433300 61 Au 3.641914 12.503574 6.768967 62 Au 5.380000 11.999264 10.097832 63 S 3.400885 12.771460 9.078381 64 Au 10.016689 9.920484 7.068002 65 C 3.353536 8.903380 2.861100 66 C 7.341213 4.958310 2.239056 67 C 4.370578 8.733657 11.552439 68 C 7.103715 3.901290 10.970163 69 C 2.115841 11.553201 9.563660 70 C 3.375309 14.200143 3.944064 71 C 7.339177 9.366179 2.041231 72 C 8.207942 12.759156 11.791832 73 C 5.677454 15.626531 10.586787 74 C 11.306918 15.762175 11.516732 75 C 12.271031 16.014133 2.761482 76 C 6.968878 14.860045 2.210897 77 C 11.127293 12.490698 2.111747 78 C 15.557046 15.780929 4.555355 79 C 15.158637 15.871035 9.930717 80 C 12.614711 10.543788 12.473511 81 C 16.290419 10.418592 11.464360 82 C 14.091283 4.981792 11.505106 83 C 14.379940 4.742284 2.976749 84 C 16.196461 10.146150 2.893005 85 C 12.046385 7.845565 2.175052 86 C 9.582795 2.080017 3.981081 87 C 12.559226 2.163175 9.564471 88 C 11.392524 7.180356 12.329314 89 H 2.725332 8.167140 2.343218 90 H 4.279219 9.069125 2.301116 91 H 2.813556 9.851172 2.974963 92 H 6.548431 4.645132 1.547740 93 H 8.224727 4.320072 2.110562 94 H 7.619068 6.000613 2.050454 95 H 5.445923 8.746537 11.758891 96 H 3.867536 8.015122 12.212266 97 H 3.956286 9.739020 11.702718 98 H 7.879198 3.128663 10.896010 99 H 6.210377 3.489112 11.456680 100 H 7.483651 4.756786 11.537864 101 H 1.993030 11.616159 10.652446 102 H 2.397684 10.534579 9.272959 103 H 1.180007 11.843353 9.069295 104 H 2.440469 14.591674 4.365430 105 H 3.332784 14.240741 2.848392 106 H 4.227266 14.781391 4.314864 107 H 6.989813 8.755422 2.882684 108 H 8.300022 8.976932 1.682136 109 H 6.602605 9.357866 1.227636 110 H 8.427823 13.346965 10.891349 111 H 9.149849 12.403789 12.228619 112 H 7.662232 13.369189 12.523608 113 H 6.142447 14.880423 11.238747 114 H 4.623570 15.366863 10.426604 115 H 5.757191 16.624976 11.035896 116 H 10.861041 16.596753 12.072980 117 H 12.385534 15.713052 11.712874 118 H 10.841854 14.816540 11.814311 119 H 11.971142 16.920317 2.219871 120 H 11.856075 15.130836 2.270619 121 H 13.364146 15.940181 2.786327 122 H 5.963532 14.453090 2.043021 123 H 7.710478 14.082454 2.001640 124 H 7.135965 15.728924 1.562087 125 H 11.514652 13.109720 1.292199 126 H 10.683954 13.113466 2.898049 127 H 10.364595 11.803392 1.725213 128 H 15.629388 15.901911 3.467118 129 H 16.372591 16.333064 5.039154 130 H 14.590519 16.145316 4.921644 131 H 14.215994 16.168877 9.458035 132 H 15.987151 16.474496 9.538157 133 H 15.096302 15.998018 11.018815 134 H 11.797621 10.066917 13.026391 135 H 13.342912 10.957251 13.182061 136 H 13.091145 9.812924 11.811049 137 H 16.515744 11.491183 11.419902 138 H 17.114433 9.881078 11.951151 139 H 15.360957 10.254869 12.015693 140 H 13.106088 4.498805 11.525958 141 H 14.086018 5.857815 12.160629 142 H 14.867577 4.281921 11.839889 143 H 13.808065 3.806578 2.999479 144 H 15.336910 4.587560 2.462778 145 H 13.797212 5.514928 2.466955 146 H 16.399741 11.223848 2.855075 147 H 15.198982 9.947032 2.486703 148 H 16.956351 9.600287 2.318534 149 H 12.707494 7.870246 3.049801 150 H 11.931814 8.861225 1.777904 151 H 12.457431 7.186044 1.399978 152 H 8.659674 2.547221 4.342266 153 H 9.666993 1.058608 4.372486 154 H 9.593479 2.055248 2.884214 155 H 13.286832 2.908836 9.224459 156 H 12.738943 1.204431 9.062861 157 H 12.624929 2.029316 10.651485 158 H 12.266228 7.432413 11.719436 159 H 11.612039 6.329848 12.986061 160 H 11.094856 8.041430 12.938010 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.179E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.078238 Norm of Displacement of Cartesian Coordinates: 0.135579 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 144 -18979.0024934 -0.0000233 0.000254 0.021368 Step 144 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.232972E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.254228E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.213681E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601616Ha -20.4192064Ha 1.49E-02 64.2m 1 Ef -18978.594560Ha -20.4121498Ha 1.16E-02 64.3m 2 Ef -18978.602538Ha -20.4201279Ha 2.53E-03 64.3m 3 Ef -18978.601841Ha -20.4194313Ha 1.23E-03 64.3m 4 Ef -18978.601736Ha -20.4193255Ha 8.55E-04 64.3m 5 Ef -18978.601697Ha -20.4192865Ha 5.91E-04 64.3m 6 Ef -18978.601692Ha -20.4192820Ha 8.97E-05 64.4m 7 Ef -18978.601711Ha -20.4193014Ha 3.93E-05 64.4m 8 Ef -18978.601716Ha -20.4193057Ha 1.81E-05 64.4m 9 Ef -18978.601717Ha -20.4193070Ha 1.09E-05 64.4m 10 Ef -18978.601718Ha -20.4193083Ha 5.94E-06 64.4m 11 Ef -18978.601720Ha -20.4193095Ha 2.21E-06 64.5m 12 Ef -18978.601720Ha -20.4193100Ha 9.52E-07 64.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17164Ha -4.671eV Energy of Lowest Unoccupied Molecular Orbital: -0.12072Ha -3.285eV 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 15.567951 19.603108 17.802779 -0.000162 -0.000510 -0.000080 df S 13.597724 21.322652 21.551301 -0.000154 0.000212 -0.000028 df Au 16.800728 20.901991 8.730520 0.000012 0.000269 0.000099 df S 14.356513 21.010621 4.803370 0.000085 0.000068 0.000079 df Au 18.146484 24.229755 13.105465 -0.000346 0.000078 -0.000713 df Au 21.997782 26.619007 16.133961 0.003178 0.002466 0.002872 df Au 13.849073 25.508290 10.133128 -0.000346 0.002982 0.000190 df Au 14.588495 15.528418 13.103426 -0.000331 -0.000301 0.000684 df Au 10.540956 17.797626 15.897153 -0.002946 -0.002116 0.000333 df Au 15.594008 11.065488 10.242217 -0.002876 -0.002015 0.000025 df Au 23.291176 22.370156 13.464935 -0.002085 0.000655 -0.000394 df Au 26.711714 19.902901 16.381653 -0.000721 0.000466 -0.000168 df Au 22.344719 26.607787 10.735112 0.000565 -0.003001 0.000389 df Au 27.221208 19.773818 10.998504 0.000738 -0.000482 -0.000068 df Au 13.613759 20.961733 13.009658 -0.000405 -0.000955 0.001567 df S 7.613458 15.570374 18.556759 0.000109 0.000235 0.000000 df S 30.876582 18.187734 8.800618 0.000268 -0.000297 -0.000427 df Au 23.814432 16.446627 13.440890 -0.000446 -0.001311 0.001616 df Au 20.737674 20.674170 17.964343 -0.002062 0.002154 -0.000056 df S 22.459590 22.522737 21.777420 0.000784 -0.000916 -0.000070 df Au 22.000000 19.694833 9.033490 -0.000005 0.000061 -0.000049 df S 23.651169 21.675690 5.201463 -0.000176 -0.000024 -0.000035 df Au 23.753994 11.901704 16.208253 0.001102 -0.000170 0.000276 df S 22.044474 30.558852 8.480798 -0.000007 -0.000208 -0.000250 df S 20.950385 30.412114 18.375463 -0.001812 0.000111 -0.001586 df Au 19.717251 12.867092 13.064355 -0.000429 -0.000001 -0.000469 df S 27.373929 10.278000 18.453301 -0.000019 0.000284 -0.000601 df Au 24.228476 11.784650 10.825700 -0.000528 0.000375 -0.000424 df S 27.855968 9.827694 8.911706 0.000081 -0.000094 -0.000225 df S 30.566534 18.545798 18.390900 -0.000199 -0.000380 -0.000377 df Au 15.716171 10.889798 15.598381 0.002699 0.002179 -0.000041 df S 12.526633 8.254819 17.486204 0.000111 -0.000143 0.000221 df S 12.688932 8.918519 7.468445 0.000181 0.000055 0.000242 df S 13.334969 29.169786 7.467900 0.000132 -0.000126 -0.000127 df Au 18.881865 15.587075 17.720457 -0.002733 0.001085 0.000755 df S 18.793086 12.762796 21.326678 0.001619 -0.000429 -0.000266 df Au 18.346189 15.801148 8.822424 0.000237 -0.000060 0.000023 df S 19.604806 13.646914 4.933516 -0.000128 0.000188 -0.000040 df Au 13.411221 25.475483 15.419852 0.000707 -0.002926 0.000047 df Au 10.466725 17.794425 10.520700 0.002875 0.002171 -0.000205 df S 6.969768 15.609355 8.597061 0.000031 0.000175 0.000540 df S 12.238932 29.640864 16.884384 -0.000060 -0.000220 -0.000192 df Au 10.124082 11.946045 17.997649 -0.000129 -0.000051 -0.000291 df Au 9.843697 12.284845 8.003623 -0.000215 -0.000321 -0.000371 df Au 16.591378 29.969841 17.691852 -0.000268 0.000326 0.000242 df Au 17.685041 29.831897 8.065456 -0.000101 0.000279 0.000123 df Au 28.891782 14.453195 18.569856 0.000096 -0.000206 0.000283 df Au 29.294438 14.042582 8.805011 -0.000400 0.000317 0.000718 df Au 20.275345 9.836451 7.115562 0.000032 0.000037 0.000045 df S 20.916779 5.678951 8.560185 -0.000160 -0.000203 0.000056 df Au 20.608839 5.758757 12.959590 0.000060 0.000048 0.000006 df Au 19.924112 9.081205 19.116826 -0.000031 -0.000082 -0.000056 df S 20.483702 5.053280 17.321201 -0.000120 0.000040 -0.000149 df Au 26.377456 24.309095 7.532198 -0.000044 -0.000007 0.000016 df S 29.840533 26.457491 9.337167 0.000096 -0.000031 -0.000027 df Au 29.233739 26.361490 13.724518 -0.000179 0.000058 -0.000027 df Au 25.854256 24.461077 19.687868 0.000630 -0.000619 0.000260 df S 29.384800 26.658862 18.138749 -0.000141 0.000276 -0.000234 df Au 10.608067 22.182276 6.889030 -0.000021 -0.000021 0.000053 df S 6.623598 23.497597 8.382070 -0.000107 0.000001 -0.000011 df Au 6.883776 23.628163 12.796584 0.000033 0.000005 0.000111 df Au 10.164979 22.680919 19.084328 -0.000088 0.000001 -0.000060 df S 6.423584 24.136857 17.159660 0.000110 -0.000022 0.000011 df Au 18.929094 18.748440 13.357766 0.003969 -0.000044 -0.004411 df C 6.339669 16.827014 5.404606 -0.000019 0.000342 -0.000258 df C 13.870994 9.365984 4.231831 0.000010 0.000016 0.000018 df C 8.277331 16.507240 21.835290 -0.000017 -0.000027 -0.000030 df C 13.419712 7.361503 20.721332 -0.000001 0.000021 -0.000031 df C 3.996425 21.832519 18.076635 -0.000009 0.000035 -0.000003 df C 6.378672 26.834005 7.458967 -0.000033 0.000003 -0.000025 df C 13.874788 17.709664 3.851411 0.000016 -0.000066 -0.000032 df C 15.514685 24.119163 22.281041 0.000001 -0.000047 0.000067 df C 10.724084 29.532091 20.006152 -0.000006 0.000026 0.000035 df C 21.364298 29.781658 21.767047 -0.000037 -0.000014 0.000053 df C 23.187382 30.250496 5.214710 -0.000200 -0.000063 0.000066 df C 13.162405 28.082321 4.172245 0.000063 0.000044 0.000032 df C 21.038866 23.591186 3.979172 0.000079 -0.000037 0.000006 df C 29.397829 29.820131 8.608843 -0.000070 -0.000082 -0.000036 df C 28.636680 29.992482 18.766499 0.000052 0.000050 0.000158 df C 23.853517 19.918510 23.575751 -0.000228 0.000106 -0.000073 df C 30.791972 19.686796 21.661955 -0.000184 0.000441 0.000488 df C 26.619020 9.419682 21.743523 0.000085 -0.000021 0.000243 df C 27.173567 8.973815 5.617742 0.000203 0.000005 -0.000009 df C 30.622437 19.173773 5.480346 -0.000060 -0.000007 0.000038 df C 22.758105 14.825505 4.110690 -0.000008 -0.000015 0.000041 df C 18.106241 3.930853 7.522049 0.000174 0.000147 0.000088 df C 23.731447 4.088352 18.078030 0.000242 0.000053 0.000079 df C 21.513173 13.574510 23.299306 -0.000004 -0.000034 -0.000010 df H 5.144584 15.440733 4.428499 -0.000011 -0.000034 0.000002 df H 8.088380 17.131954 4.342968 -0.000066 -0.000234 -0.000034 df H 5.328852 18.623306 5.621553 0.000093 0.000025 0.000043 df H 12.372693 8.773202 2.926117 -0.000003 -0.000005 -0.000002 df H 15.541203 8.160871 3.988326 -0.000011 -0.000007 -0.000012 df H 14.395030 11.335850 3.874986 -0.000005 -0.000010 0.000008 df H 10.310370 16.530942 22.220653 0.000016 0.000003 0.000014 df H 7.329533 15.149383 23.084357 -0.000008 0.000008 -0.000002 df H 7.495635 18.407230 22.122164 0.000015 0.000006 0.000004 df H 14.885181 5.901691 20.578751 0.000001 -0.000022 0.000002 df H 11.731156 6.580310 21.638151 0.000004 0.000018 0.000018 df H 14.136941 8.975482 21.798722 0.000016 -0.000005 -0.000005 df H 3.763590 21.952342 20.133973 -0.000004 -0.000008 0.000006 df H 4.531405 19.907938 17.528476 0.000016 -0.000038 0.000019 df H 2.228173 22.379030 17.141046 -0.000007 -0.000022 -0.000012 df H 4.612510 27.572361 8.257519 -0.000012 -0.000029 -0.000002 df H 6.296018 26.911672 5.388561 0.000018 -0.000004 0.000012 df H 7.988697 27.933051 8.158569 -0.000007 0.000004 0.000025 df H 13.214536 16.554450 5.440667 -0.000009 0.000017 0.000000 df H 15.690543 16.974436 3.172609 0.000004 -0.000001 0.000016 df H 12.482931 17.695277 2.313916 0.000006 0.000007 -0.000000 df H 15.928780 25.231216 20.579799 0.000006 0.000015 -0.000004 df H 17.294758 23.445856 23.104721 0.000006 0.000002 -0.000030 df H 14.484983 25.271260 23.665660 0.000002 0.000012 -0.000011 df H 11.601815 28.121010 21.237637 -0.000014 -0.000027 -0.000000 df H 8.732295 29.042684 19.703058 -0.000011 0.000020 -0.000000 df H 10.876391 31.418337 20.855756 0.000031 -0.000012 0.000000 df H 20.523437 31.359754 22.818161 0.000016 0.000019 -0.000020 df H 23.402523 29.687266 22.137520 0.000005 0.000012 -0.000017 df H 20.484049 27.995534 22.329981 0.000017 0.000002 -0.000017 df H 22.620926 31.961349 4.188405 0.000013 0.000012 -0.000013 df H 22.405723 28.579821 4.287742 0.000014 0.000024 0.000015 df H 25.253115 30.112619 5.264709 0.000041 0.000020 -0.000033 df H 11.263473 27.309781 3.858043 -0.000033 0.000032 -0.000016 df H 14.565658 26.615169 3.775083 -0.000056 -0.000048 0.000011 df H 13.474174 29.724544 2.945595 0.000017 -0.000023 -0.000000 df H 21.775269 24.756341 2.429042 -0.000009 -0.000025 -0.000007 df H 20.196159 24.772496 5.458727 -0.000013 0.000037 0.000012 df H 19.599900 22.289598 3.249119 -0.000026 0.000000 0.000021 df H 29.534705 30.047701 6.552313 0.000007 0.000017 0.000015 df H 30.938660 30.864070 9.522979 -0.000001 0.000009 0.000011 df H 27.571085 30.508449 9.300593 0.000003 0.000012 0.000034 df H 26.854191 30.553110 17.874041 0.000035 0.000026 -0.000069 df H 30.200939 31.133890 18.023513 0.000022 -0.000004 0.000015 df H 28.518770 30.232950 20.822641 -0.000077 -0.000048 -0.000019 df H 22.314535 19.013563 24.624321 0.000076 -0.000014 -0.000029 df H 25.229189 20.704673 24.912179 0.000066 -0.000020 -0.000042 df H 24.756148 18.540078 22.322654 0.000082 0.000023 0.000013 df H 31.218327 21.714020 21.578720 0.000081 -0.000041 -0.000040 df H 32.351222 18.670787 22.578175 0.000023 -0.000051 -0.000005 df H 29.038301 19.379718 22.709085 0.000107 -0.000151 0.000006 df H 24.760324 8.500248 21.782321 -0.000079 0.000082 -0.000034 df H 26.603577 11.077297 22.978776 0.000061 0.000026 0.000065 df H 28.087205 8.099570 22.379092 0.000033 0.000105 -0.000003 df H 26.087736 7.208530 5.653400 -0.000066 0.000032 -0.000021 df H 28.982474 8.680285 4.647739 -0.000015 0.000042 0.000005 df H 26.077916 10.439966 4.657518 -0.000076 -0.000034 0.000010 df H 31.007579 21.210185 5.410578 -0.000012 0.000011 -0.000016 df H 28.739409 18.798266 4.707462 0.000013 0.000002 -0.000002 df H 32.060933 18.142249 4.397991 0.000000 0.000017 -0.000028 df H 24.007572 14.873921 5.763551 0.000016 0.000001 -0.000005 df H 22.542515 16.743900 3.357510 0.000003 0.000010 0.000011 df H 23.534525 13.576981 2.647711 0.000020 0.000005 -0.000000 df H 16.361826 4.812714 8.205941 -0.000003 -0.000012 -0.000037 df H 18.265591 1.999824 8.259559 -0.000007 -0.000015 -0.000009 df H 18.126011 3.885751 5.449240 0.000031 -0.000020 -0.000023 df H 25.106948 5.497713 17.437546 -0.000058 -0.000013 0.000043 df H 24.071611 2.276653 17.130237 -0.000011 -0.000020 -0.000023 df H 23.853385 3.834916 20.132277 -0.000011 0.000019 -0.000013 df H 23.164375 14.053797 22.148420 0.000001 0.000028 0.000020 df H 21.929361 11.969850 24.543304 0.000068 -0.000009 -0.000036 df H 20.944872 15.201761 24.446697 0.000005 -0.000003 -0.000041 df binding energy -20.8201057Ha -566.54414eV -13065.074kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1416294Ha Electrostatic = 5.0788363Ha Exchange-correlation = 7.3375608Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007957Ha ===================== Total DFT-D energy = -18979.0025158Ha Total Energy Binding E Time Iter Ef -18979.002516Ha -20.8201057Ha 64.6m 14 Df binding energy extrapolated to T=0K -20.8201057 Ha -566.54414 eV Evaluating last optimization step: Predicted energy change = -0.179E-04 Ha Actual energy change = -0.224E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.238205 10.373518 9.420825 2 S 7.195606 11.283462 11.404458 3 Au 8.890562 11.060857 4.619992 4 S 7.597140 11.118342 2.541834 5 Au 9.602706 12.821834 6.935113 6 Au 11.640725 14.086172 8.537725 7 Au 7.328614 13.498406 5.362220 8 Au 7.719899 8.217285 6.934034 9 Au 5.578034 9.418098 8.412411 10 Au 8.251994 5.855604 5.419948 11 Au 12.325159 11.837777 7.125337 12 Au 14.135231 10.532161 8.668798 13 Au 11.824316 14.080234 5.680776 14 Au 14.404843 10.463854 5.820158 15 Au 7.204091 11.092471 6.884415 16 S 4.028868 8.239487 9.819814 17 S 16.339183 9.624534 4.657086 18 Au 12.602055 8.703180 7.112613 19 Au 10.973904 10.940299 9.506321 20 S 11.885103 11.918519 11.524114 21 Au 11.641899 10.422057 4.780317 22 S 12.515659 11.470281 2.752496 23 Au 12.570072 6.298111 8.577038 24 S 11.665433 16.171048 4.487845 25 S 11.086466 16.093398 9.723876 26 Au 10.433920 6.808972 6.913359 27 S 14.485660 5.438884 9.765066 28 Au 12.821157 6.236168 5.728714 29 S 14.740743 5.200592 4.715872 30 S 16.175113 9.814014 9.732045 31 Au 8.316639 5.762633 8.254308 32 S 6.628808 4.368262 9.253301 33 S 6.714694 4.719477 3.952131 34 S 7.056562 15.435986 3.951842 35 Au 9.991853 8.248325 9.377262 36 S 9.944873 6.753781 11.285592 37 Au 9.708385 8.361607 4.668626 38 S 10.374417 7.221636 2.610704 39 Au 7.096913 13.481045 8.159834 40 Au 5.538753 9.416404 5.567315 41 S 3.688242 8.260115 4.549369 42 S 6.476564 15.685270 8.934831 43 Au 5.357433 6.321575 9.523945 44 Au 5.209060 6.500860 4.235335 45 Au 8.779779 15.859357 9.362125 46 Au 9.358521 15.786360 4.268055 47 Au 15.288873 7.648302 9.826744 48 Au 15.501949 7.431014 4.659411 49 Au 10.729250 5.205226 3.765393 50 S 11.068683 3.005171 4.529855 51 Au 10.905728 3.047403 6.857920 52 Au 10.543386 4.805567 10.116188 53 S 10.839508 2.674081 9.165985 54 Au 13.958348 12.863819 3.985868 55 S 15.790930 14.000701 4.941016 56 Au 15.469828 13.949900 7.262702 57 Au 13.681483 12.944245 10.418371 58 S 15.549767 14.107262 9.598613 59 Au 5.613547 11.738355 3.645518 60 S 3.505057 12.434393 4.435600 61 Au 3.642737 12.503485 6.771661 62 Au 5.379075 12.002225 10.098991 63 S 3.399214 12.772674 9.080501 64 Au 10.016845 9.921247 7.068626 65 C 3.354808 8.904472 2.859994 66 C 7.340214 4.956265 2.239389 67 C 4.380175 8.735255 11.554738 68 C 7.101406 3.895540 10.965256 69 C 2.114817 11.553272 9.565743 70 C 3.375448 14.199944 3.947116 71 C 7.342222 9.371551 2.038079 72 C 8.210018 12.763311 11.790619 73 C 5.674941 15.627709 10.586800 74 C 11.305499 15.759775 11.518625 75 C 12.270234 16.007873 2.759506 76 C 6.965245 14.860524 2.207857 77 C 11.133289 12.483918 2.105687 78 C 15.556661 15.780134 4.555604 79 C 15.153878 15.871338 9.930803 80 C 12.622737 10.540422 12.475750 81 C 16.294410 10.417804 11.463013 82 C 14.086179 4.984681 11.506177 83 C 14.379632 4.748738 2.972781 84 C 16.204696 10.146324 2.900074 85 C 12.043070 7.845319 2.175283 86 C 9.581410 2.080118 3.980497 87 C 12.558141 2.163462 9.566481 88 C 11.384281 7.183322 12.329462 89 H 2.722397 8.170884 2.343461 90 H 4.280187 9.065840 2.298200 91 H 2.819907 9.855029 2.974798 92 H 6.547347 4.642579 1.548435 93 H 8.224051 4.318547 2.110531 94 H 7.617522 5.998674 2.050554 95 H 5.456013 8.747798 11.758663 96 H 3.878622 8.016708 12.215716 97 H 3.966519 9.740687 11.706545 98 H 7.876898 3.123040 10.889806 99 H 6.207860 3.482150 11.450417 100 H 7.480947 4.749620 11.535387 101 H 1.991606 11.616679 10.654440 102 H 2.397916 10.534827 9.275670 103 H 1.179098 11.842473 9.070651 104 H 2.440835 14.590665 4.369691 105 H 3.331709 14.241044 2.851504 106 H 4.227436 14.781534 4.317329 107 H 6.992831 8.760238 2.879077 108 H 8.303078 8.982485 1.678872 109 H 6.605683 9.363937 1.224471 110 H 8.429147 13.351784 10.890361 111 H 9.151992 12.407012 12.226492 112 H 7.665123 13.372975 12.523328 113 H 6.139416 14.880997 11.238474 114 H 4.620932 15.368726 10.426409 115 H 5.755538 16.625868 11.036391 116 H 10.860535 16.594867 12.074851 117 H 12.384082 15.709825 11.714671 118 H 10.839692 14.814599 11.816517 119 H 11.970479 16.913217 2.216409 120 H 11.856598 15.123790 2.268975 121 H 13.363373 15.934912 2.785964 122 H 5.960373 14.451714 2.041589 123 H 7.707814 14.084141 1.997688 124 H 7.130226 15.729552 1.558742 125 H 11.522976 13.100492 1.285394 126 H 10.687347 13.109041 2.888634 127 H 10.371821 11.795147 1.719360 128 H 15.629093 15.900559 3.467335 129 H 16.372034 16.332562 5.039343 130 H 14.589990 16.144376 4.921662 131 H 14.210626 16.168009 9.458535 132 H 15.981649 16.475345 9.537633 133 H 15.091483 15.998588 11.018867 134 H 11.808343 10.061544 13.030629 135 H 13.350712 10.956441 13.182958 136 H 13.100390 9.810987 11.812640 137 H 16.520027 11.490565 11.418967 138 H 17.119530 9.880155 11.947855 139 H 15.366407 10.255305 12.017130 140 H 13.102599 4.498137 11.526708 141 H 14.078007 5.861853 12.159844 142 H 14.863109 4.286108 11.842505 143 H 13.805035 3.814590 2.991650 144 H 15.336865 4.593409 2.459477 145 H 13.799839 5.524592 2.464652 146 H 16.408504 11.223946 2.863155 147 H 15.208240 9.947614 2.491082 148 H 16.965915 9.600465 2.327317 149 H 12.704260 7.870940 3.049940 150 H 11.928985 8.860490 1.776718 151 H 12.453934 7.184629 1.401108 152 H 8.658305 2.546778 4.342397 153 H 9.665735 1.058261 4.370770 154 H 9.591872 2.056251 2.883614 155 H 13.286024 2.909264 9.227552 156 H 12.738148 1.204753 9.064931 157 H 12.622668 2.029350 10.653542 158 H 12.258059 7.436949 11.720439 159 H 11.604518 6.334172 12.987757 160 H 11.083549 8.044426 12.936635 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.190E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.098056 Norm of Displacement of Cartesian Coordinates: 0.160892 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 145 -18979.0025158 -0.0000224 0.000353 0.026544 Step 145 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.223802E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.352714E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.265437E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601576Ha -20.4191663Ha 1.49E-02 64.6m 1 Ef -18978.594568Ha -20.4121576Ha 1.16E-02 64.7m 2 Ef -18978.602544Ha -20.4201341Ha 2.53E-03 64.7m 3 Ef -18978.601845Ha -20.4194354Ha 1.23E-03 64.7m 4 Ef -18978.601740Ha -20.4193300Ha 8.55E-04 64.7m 5 Ef -18978.601701Ha -20.4192907Ha 5.89E-04 64.7m 6 Ef -18978.601696Ha -20.4192864Ha 8.97E-05 64.8m 7 Ef -18978.601716Ha -20.4193057Ha 3.94E-05 64.8m 8 Ef -18978.601720Ha -20.4193102Ha 1.83E-05 64.8m 9 Ef -18978.601722Ha -20.4193115Ha 1.09E-05 64.8m 10 Ef -18978.601723Ha -20.4193126Ha 6.33E-06 64.8m 11 Ef -18978.601724Ha -20.4193139Ha 2.29E-06 64.9m 12 Ef -18978.601724Ha -20.4193144Ha 9.79E-07 64.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17162Ha -4.670eV Energy of Lowest Unoccupied Molecular Orbital: -0.12073Ha -3.285eV 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 15.570388 19.610812 17.802891 -0.000146 -0.000535 0.000043 df S 13.601480 21.333616 21.548562 -0.000174 0.000246 -0.000164 df Au 16.803471 20.908526 8.729566 -0.000002 0.000311 0.000119 df S 14.361784 21.019334 4.800124 0.000159 0.000083 -0.000003 df Au 18.145501 24.231501 13.106793 -0.000219 0.000090 -0.000689 df Au 21.994155 26.613360 16.136364 0.003128 0.002352 0.002799 df Au 13.854186 25.515154 10.130534 -0.000277 0.002951 0.000170 df Au 14.588752 15.533298 13.102468 -0.000259 -0.000210 0.000660 df Au 10.541405 17.804676 15.896038 -0.003003 -0.002100 0.000331 df Au 15.588639 11.067433 10.242053 -0.002903 -0.002002 -0.000010 df Au 23.289613 22.367663 13.466615 -0.002007 0.000621 -0.000399 df Au 26.706006 19.899533 16.385031 -0.000776 0.000513 -0.000252 df Au 22.347366 26.603553 10.735719 0.000585 -0.003041 0.000447 df Au 27.220503 19.773300 11.003556 0.000615 -0.000458 0.000021 df Au 13.613622 20.965707 13.007195 -0.000475 -0.001056 0.001528 df S 7.624769 15.575188 18.564812 0.000141 0.000292 0.000060 df S 30.884103 18.187417 8.819114 0.000276 -0.000364 -0.000327 df Au 23.811950 16.444964 13.437977 -0.000473 -0.001341 0.001551 df Au 20.741644 20.668202 17.968364 -0.002200 0.002165 -0.000151 df S 22.464991 22.511357 21.785447 0.000901 -0.000850 -0.000114 df Au 22.000306 19.693535 9.034982 0.000027 0.000110 0.000005 df S 23.662531 21.666101 5.203633 -0.000114 0.000012 -0.000002 df Au 23.747929 11.903367 16.208587 0.001140 -0.000150 0.000325 df S 22.039231 30.549431 8.474187 -0.000194 -0.000275 -0.000291 df S 20.947876 30.407346 18.378329 -0.001780 0.000146 -0.001514 df Au 19.713255 12.867706 13.062862 -0.000528 -0.000004 -0.000415 df S 27.364918 10.278315 18.454083 -0.000076 0.000222 -0.000896 df Au 24.226245 11.785445 10.825547 -0.000580 0.000451 -0.000335 df S 27.853268 9.829840 8.906792 0.000107 -0.000246 -0.000256 df S 30.565561 18.544742 18.386121 -0.000181 -0.000126 -0.000312 df Au 15.713377 10.891355 15.597412 0.002766 0.002180 -0.000038 df S 12.523813 8.251769 17.478957 0.000165 -0.000186 0.000241 df S 12.689189 8.913974 7.468956 0.000237 0.000073 0.000330 df S 13.330981 29.173315 7.460579 0.000261 -0.000106 -0.000141 df Au 18.874937 15.586643 17.719204 -0.002664 0.001117 0.000770 df S 18.779028 12.761862 21.323965 0.001632 -0.000515 -0.000344 df Au 18.339629 15.803588 8.822981 0.000204 -0.000161 -0.000017 df S 19.596076 13.648223 4.935563 -0.000171 0.000343 -0.000037 df Au 13.404820 25.480363 15.416947 0.000614 -0.002822 0.000169 df Au 10.466057 17.799706 10.519377 0.002970 0.002304 -0.000165 df S 6.972267 15.607040 8.594936 -0.000118 0.000092 0.000498 df S 12.235291 29.644552 16.884305 -0.000091 -0.000268 -0.000234 df Au 10.127578 11.946745 17.998396 -0.000136 -0.000033 -0.000281 df Au 9.845565 12.281873 8.002095 -0.000142 -0.000377 -0.000372 df Au 16.588458 29.968604 17.693596 -0.000241 0.000294 0.000261 df Au 17.680918 29.830187 8.055075 -0.000123 0.000318 0.000128 df Au 28.890529 14.451317 18.574636 0.000136 -0.000278 0.000475 df Au 29.299050 14.043910 8.812281 -0.000310 0.000478 0.000656 df Au 20.270999 9.836723 7.117370 0.000053 -0.000042 0.000072 df S 20.914725 5.678610 8.559921 -0.000176 -0.000187 0.000040 df Au 20.608255 5.755516 12.959546 0.000073 -0.000040 -0.000056 df Au 19.917667 9.082862 19.116013 -0.000131 0.000039 -0.000051 df S 20.482202 5.054473 17.322609 -0.000079 0.000117 -0.000027 df Au 26.382504 24.304992 7.534643 -0.000009 -0.000047 0.000040 df S 29.841722 26.457857 9.340078 0.000034 -0.000080 -0.000084 df Au 29.232101 26.362279 13.727398 -0.000151 0.000038 0.000016 df Au 25.851282 24.456425 19.691231 0.000526 -0.000715 0.000290 df S 29.377124 26.660979 18.141578 -0.000196 0.000294 -0.000193 df Au 10.612862 22.186994 6.889049 0.000008 -0.000003 0.000036 df S 6.627533 23.497730 8.386414 -0.000178 -0.000018 -0.000003 df Au 6.885261 23.628313 12.801685 0.000042 0.000000 0.000196 df Au 10.164074 22.687281 19.086703 -0.000124 -0.000053 -0.000058 df S 6.420493 24.138915 17.163964 0.000194 0.000043 -0.000015 df Au 18.929682 18.750039 13.359265 0.004026 -0.000115 -0.004358 df C 6.340574 16.828244 5.404176 -0.000045 0.000252 -0.000272 df C 13.870765 9.360767 4.231925 -0.000012 0.000012 0.000005 df C 8.299181 16.510598 21.840997 -0.000016 -0.000054 -0.000119 df C 13.415061 7.349694 20.711821 -0.000017 0.000052 -0.000079 df C 3.995129 21.832012 18.081386 -0.000095 -0.000049 0.000029 df C 6.380160 26.834499 7.464807 -0.000002 0.000018 -0.000025 df C 13.878805 17.719065 3.845977 0.000014 -0.000078 -0.000055 df C 15.519797 24.129415 22.277783 0.000070 -0.000018 0.000071 df C 10.719652 29.534344 20.005809 -0.000044 0.000036 0.000040 df C 21.360858 29.776445 21.769486 -0.000010 -0.000013 -0.000033 df C 23.189735 30.238345 5.210964 -0.000107 -0.000060 0.000058 df C 13.153581 28.084652 4.165491 0.000026 0.000061 -0.000017 df C 21.052787 23.576310 3.966878 0.000017 -0.000042 -0.000062 df C 29.398897 29.820260 8.608979 -0.000032 0.000014 -0.000054 df C 28.624391 29.993796 18.766924 0.000133 0.000066 0.000068 df C 23.868427 19.910514 23.582099 -0.000102 -0.000008 -0.000077 df C 30.801293 19.686389 21.654429 -0.000126 -0.000030 0.000207 df C 26.604191 9.421241 21.744035 -0.000013 0.000459 0.000449 df C 27.171573 8.987731 5.609628 0.000153 0.000012 0.000003 df C 30.644903 19.176055 5.498056 -0.000076 0.000031 -0.000010 df C 22.748373 14.825902 4.108459 -0.000018 -0.000020 0.000053 df C 18.104259 3.929933 7.522384 0.000144 0.000163 0.000059 df C 23.728731 4.086948 18.080693 0.000231 -0.000011 0.000016 df C 21.493210 13.579649 23.302745 0.000109 -0.000033 -0.000017 df H 5.137199 15.447523 4.430456 -0.000043 -0.000010 0.000033 df H 8.087865 17.127402 4.338259 -0.000051 -0.000183 -0.000060 df H 5.338442 18.629032 5.624556 0.000134 0.000065 0.000033 df H 12.372625 8.766698 2.926700 0.000005 -0.000005 0.000006 df H 15.541785 8.156749 3.988452 -0.000004 -0.000002 -0.000021 df H 14.393695 11.330823 3.874421 0.000001 -0.000006 0.000010 df H 10.333380 16.534054 22.220132 0.000012 -0.000003 0.000022 df H 7.355447 15.152502 23.092950 -0.000006 0.000008 0.000012 df H 7.518403 18.410515 22.131242 0.000013 0.000011 0.000014 df H 14.880712 5.890345 20.566434 0.000004 -0.000031 0.000007 df H 11.726085 6.565694 21.625554 0.000010 0.000013 0.000020 df H 14.131274 8.960709 21.794392 0.000011 -0.000010 0.000000 df H 3.761948 21.952715 20.138596 0.000003 0.000004 0.000002 df H 4.532588 19.907908 17.534209 0.000021 -0.000019 0.000016 df H 2.226872 22.376615 17.144819 0.000008 -0.000014 -0.000017 df H 4.614806 27.571969 8.265931 -0.000008 -0.000023 -0.000003 df H 6.294637 26.913027 5.394520 0.000003 -0.000003 0.000008 df H 7.990664 27.933806 8.162858 -0.000010 0.000002 0.000025 df H 13.218363 16.563231 5.434656 -0.000005 0.000019 0.000002 df H 15.694114 16.983222 3.166755 -0.000003 -0.000001 0.000025 df H 12.486727 17.706109 2.308711 0.000008 0.000007 0.000007 df H 15.931875 25.242532 20.576721 -0.000014 0.000014 -0.000002 df H 17.300158 23.454679 23.099694 -0.000008 -0.000006 -0.000010 df H 14.491688 25.280687 23.664312 0.000003 0.000002 0.000001 df H 11.596567 28.121837 21.236289 -0.000010 -0.000028 0.000002 df H 8.727677 29.046091 19.702261 -0.000008 0.000007 0.000000 df H 10.873316 31.419753 20.857067 0.000045 -0.000018 0.000015 df H 20.522098 31.355563 22.820808 0.000014 0.000020 -0.000013 df H 23.398825 29.679336 22.140503 -0.000002 0.000023 -0.000006 df H 20.478162 27.991557 22.332607 0.000001 0.000005 -0.000009 df H 22.624419 31.947660 4.181491 0.000003 0.000006 -0.000019 df H 22.411246 28.566229 4.283826 -0.000001 0.000023 0.000008 df H 25.255310 30.102079 5.266366 0.000021 0.000032 -0.000021 df H 11.255551 27.308347 3.855269 -0.000025 0.000011 0.000002 df H 14.558820 26.620111 3.765930 -0.000046 -0.000039 0.000008 df H 13.460610 29.727301 2.938250 0.000027 -0.000026 0.000021 df H 21.793566 24.736676 2.415219 0.000008 -0.000026 -0.000002 df H 20.204596 24.762145 5.439574 -0.000017 0.000045 -0.000002 df H 19.616676 22.271329 3.237294 -0.000018 -0.000001 0.000042 df H 29.536220 30.045694 6.552273 -0.000008 0.000000 0.000018 df H 30.939584 30.864608 9.522779 -0.000001 -0.000004 0.000011 df H 27.571875 30.509047 9.299531 -0.000004 0.000010 0.000027 df H 26.840487 30.551303 17.875283 -0.000001 0.000017 -0.000026 df H 30.186941 31.136763 18.022999 0.000015 -0.000024 0.000031 df H 28.506425 30.235334 20.822992 -0.000104 -0.000049 -0.000011 df H 22.333469 19.003904 24.634923 0.000088 0.000035 -0.000004 df H 25.243986 20.701154 24.915800 -0.000008 -0.000007 -0.000013 df H 24.771478 18.533384 22.328012 0.000071 0.000050 0.000010 df H 31.228211 21.714004 21.571418 0.000023 0.000091 0.000075 df H 32.362248 18.670637 22.567978 0.000052 0.000002 -0.000012 df H 29.049867 19.384123 22.706911 0.000069 0.000017 -0.000008 df H 24.750468 8.491276 21.778587 0.000028 -0.000155 -0.000020 df H 26.577836 11.079794 22.977101 0.000040 -0.000023 -0.000030 df H 28.074351 8.104906 22.383743 -0.000034 -0.000117 -0.000029 df H 26.080794 7.225356 5.638237 -0.000063 0.000015 -0.000026 df H 28.980841 8.692598 4.640652 -0.000001 0.000060 -0.000013 df H 26.082136 10.460430 4.652677 -0.000041 -0.000033 0.000008 df H 31.032059 21.212159 5.431329 -0.000011 0.000001 -0.000020 df H 28.764944 18.802203 4.716820 0.000013 -0.000013 -0.000001 df H 32.087381 18.143954 4.421519 0.000003 0.000014 -0.000043 df H 23.998980 14.877222 5.760324 0.000020 0.000002 -0.000007 df H 22.532246 16.742993 3.352047 0.000003 0.000011 -0.000003 df H 23.523758 13.574955 2.647030 0.000028 -0.000001 0.000006 df H 16.360084 4.810314 8.208733 0.000005 -0.000020 -0.000018 df H 18.265364 1.998361 8.258130 -0.000000 -0.000026 -0.000014 df H 18.122461 3.886411 5.449584 0.000041 -0.000028 -0.000009 df H 25.105727 5.495510 17.441516 -0.000055 0.000007 0.000064 df H 24.067916 2.275217 17.132735 -0.000013 -0.000019 0.000002 df H 23.849740 3.832542 20.134923 0.000002 0.000010 -0.000007 df H 23.145924 14.061320 22.155239 -0.000030 0.000066 0.000009 df H 21.908337 11.977285 24.550094 0.000021 0.000006 0.000006 df H 20.918328 15.206930 24.446982 -0.000019 -0.000017 -0.000015 df binding energy -20.8201282Ha -566.54476eV -13065.089kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1431897Ha Electrostatic = 5.0802114Ha Exchange-correlation = 7.3377416Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008138Ha ===================== Total DFT-D energy = -18979.0025383Ha Total Energy Binding E Time Iter Ef -18979.002538Ha -20.8201282Ha 65.0m 14 Df binding energy extrapolated to T=0K -20.8201282 Ha -566.54476 eV Evaluating last optimization step: Predicted energy change = -0.190E-04 Ha Actual energy change = -0.225E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.239494 10.377595 9.420884 2 S 7.197593 11.289263 11.403008 3 Au 8.892014 11.064315 4.619487 4 S 7.599929 11.122952 2.540116 5 Au 9.602186 12.822758 6.935816 6 Au 11.638806 14.083184 8.538996 7 Au 7.331320 13.502038 5.360848 8 Au 7.720035 8.219868 6.933527 9 Au 5.578271 9.421829 8.411821 10 Au 8.249152 5.856633 5.419861 11 Au 12.324332 11.836457 7.126226 12 Au 14.132210 10.530379 8.670585 13 Au 11.825717 14.077994 5.681098 14 Au 14.404470 10.463580 5.822831 15 Au 7.204019 11.094575 6.883111 16 S 4.034854 8.242035 9.824076 17 S 16.343164 9.624367 4.666874 18 Au 12.600741 8.702300 7.111071 19 Au 10.976005 10.937141 9.508449 20 S 11.887961 11.912497 11.528362 21 Au 11.642061 10.421370 4.781107 22 S 12.521672 11.465207 2.753644 23 Au 12.566863 6.298991 8.577215 24 S 11.662659 16.166063 4.484347 25 S 11.085139 16.090875 9.725393 26 Au 10.431805 6.809297 6.912569 27 S 14.480891 5.439050 9.765480 28 Au 12.819977 6.236589 5.728633 29 S 14.739315 5.201727 4.713271 30 S 16.174598 9.813455 9.729516 31 Au 8.315161 5.763457 8.253795 32 S 6.627316 4.366648 9.249466 33 S 6.714830 4.717072 3.952402 34 S 7.054452 15.437854 3.947968 35 Au 9.988186 8.248096 9.376599 36 S 9.937434 6.753287 11.284156 37 Au 9.704914 8.362899 4.668920 38 S 10.369797 7.222329 2.611788 39 Au 7.093525 13.483627 8.158297 40 Au 5.538399 9.419199 5.566615 41 S 3.689565 8.258890 4.548244 42 S 6.474637 15.687221 8.934790 43 Au 5.359283 6.321945 9.524341 44 Au 5.210049 6.499287 4.234526 45 Au 8.778234 15.858702 9.363048 46 Au 9.356339 15.785455 4.262562 47 Au 15.288209 7.647308 9.829274 48 Au 15.504390 7.431717 4.663258 49 Au 10.726951 5.205370 3.766350 50 S 11.067596 3.004991 4.529715 51 Au 10.905419 3.045688 6.857897 52 Au 10.539976 4.806444 10.115758 53 S 10.838714 2.674712 9.166730 54 Au 13.961020 12.861648 3.987161 55 S 15.791559 14.000895 4.942556 56 Au 15.468962 13.950317 7.264226 57 Au 13.679910 12.941783 10.420151 58 S 15.545705 14.108382 9.600110 59 Au 5.616085 11.740852 3.645528 60 S 3.507139 12.434463 4.437899 61 Au 3.643523 12.503565 6.774360 62 Au 5.378596 12.005592 10.100248 63 S 3.397579 12.773764 9.082779 64 Au 10.017156 9.922094 7.069419 65 C 3.355287 8.905123 2.859767 66 C 7.340093 4.953505 2.239438 67 C 4.391737 8.737032 11.557758 68 C 7.098945 3.889291 10.960224 69 C 2.114131 11.553003 9.568257 70 C 3.376235 14.200205 3.950206 71 C 7.344347 9.376526 2.035203 72 C 8.212723 12.768736 11.788895 73 C 5.672595 15.628902 10.586618 74 C 11.303679 15.757016 11.519916 75 C 12.271479 16.001443 2.757523 76 C 6.960575 14.861758 2.204283 77 C 11.140655 12.476046 2.099181 78 C 15.557227 15.780202 4.555676 79 C 15.147376 15.872033 9.931028 80 C 12.630628 10.536190 12.479109 81 C 16.299342 10.417588 11.459030 82 C 14.078331 4.985506 11.506448 83 C 14.378577 4.756102 2.968487 84 C 16.216584 10.147531 2.909446 85 C 12.037920 7.845529 2.174103 86 C 9.580361 2.079631 3.980674 87 C 12.556704 2.162720 9.567891 88 C 11.373717 7.186041 12.331282 89 H 2.718488 8.174477 2.344496 90 H 4.279914 9.063431 2.295708 91 H 2.824982 9.858059 2.976387 92 H 6.547311 4.639137 1.548743 93 H 8.224359 4.316366 2.110598 94 H 7.616815 5.996013 2.050256 95 H 5.468189 8.749444 11.758388 96 H 3.892335 8.018359 12.220263 97 H 3.978568 9.742425 11.711349 98 H 7.874534 3.117036 10.883288 99 H 6.205177 3.474416 11.443751 100 H 7.477948 4.741803 11.533096 101 H 1.990737 11.616876 10.656886 102 H 2.398542 10.534811 9.278704 103 H 1.178410 11.841195 9.072647 104 H 2.442050 14.590458 4.374142 105 H 3.330979 14.241760 2.854657 106 H 4.228477 14.781934 4.319598 107 H 6.994856 8.764884 2.875896 108 H 8.304968 8.987134 1.675774 109 H 6.607691 9.369670 1.221717 110 H 8.430785 13.357772 10.888732 111 H 9.154849 12.411682 12.223831 112 H 7.668671 13.377964 12.522615 113 H 6.136639 14.881435 11.237760 114 H 4.618488 15.370529 10.425988 115 H 5.753911 16.626617 11.037084 116 H 10.859827 16.592650 12.076251 117 H 12.382125 15.705628 11.716250 118 H 10.836576 14.812494 11.817907 119 H 11.972327 16.905973 2.212750 120 H 11.859520 15.116597 2.266903 121 H 13.364534 15.929334 2.786841 122 H 5.956181 14.450955 2.040120 123 H 7.704196 14.086756 1.992844 124 H 7.123048 15.731010 1.554855 125 H 11.532658 13.090085 1.278079 126 H 10.691812 13.103563 2.878499 127 H 10.380698 11.785480 1.713102 128 H 15.629895 15.899497 3.467313 129 H 16.372523 16.332847 5.039238 130 H 14.590408 16.144693 4.921100 131 H 14.203374 16.167053 9.459192 132 H 15.974241 16.476866 9.537361 133 H 15.084951 15.999850 11.019053 134 H 11.818363 10.056433 13.036240 135 H 13.358542 10.954579 13.184873 136 H 13.108502 9.807444 11.815475 137 H 16.525258 11.490556 11.415103 138 H 17.125364 9.880075 11.942460 139 H 15.372528 10.257636 12.015980 140 H 13.097383 4.493390 11.524732 141 H 14.064385 5.863175 12.158958 142 H 14.856307 4.288932 11.844967 143 H 13.801362 3.823494 2.983627 144 H 15.336001 4.599925 2.455727 145 H 13.802072 5.535421 2.462091 146 H 16.421458 11.224991 2.874136 147 H 15.221753 9.949697 2.496034 148 H 16.979911 9.601367 2.339767 149 H 12.699713 7.872687 3.048232 150 H 11.923551 8.860010 1.773827 151 H 12.448237 7.183557 1.400748 152 H 8.657384 2.545509 4.343874 153 H 9.665614 1.057487 4.370014 154 H 9.589993 2.056600 2.883795 155 H 13.285379 2.908099 9.229653 156 H 12.736192 1.203993 9.066253 157 H 12.620739 2.028094 10.654942 158 H 12.248295 7.440930 11.724048 159 H 11.593393 6.338106 12.991350 160 H 11.069503 8.047161 12.936786 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.206E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.121795 Norm of Displacement of Cartesian Coordinates: 0.190351 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 146 -18979.0025383 -0.0000225 0.000349 0.036958 Step 146 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.225218E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.349379E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.369579E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601522Ha -20.4191120Ha 1.49E-02 65.1m 1 Ef -18978.594569Ha -20.4121586Ha 1.16E-02 65.1m 2 Ef -18978.602544Ha -20.4201335Ha 2.53E-03 65.1m 3 Ef -18978.601843Ha -20.4194325Ha 1.23E-03 65.1m 4 Ef -18978.601737Ha -20.4193272Ha 8.56E-04 65.1m 5 Ef -18978.601698Ha -20.4192875Ha 5.87E-04 65.2m 6 Ef -18978.601693Ha -20.4192834Ha 8.97E-05 65.2m 7 Ef -18978.601713Ha -20.4193027Ha 3.95E-05 65.2m 8 Ef -18978.601717Ha -20.4193072Ha 1.84E-05 65.2m 9 Ef -18978.601719Ha -20.4193086Ha 1.09E-05 65.2m 10 Ef -18978.601720Ha -20.4193096Ha 6.50E-06 65.3m 11 Ef -18978.601721Ha -20.4193109Ha 2.34E-06 65.3m 12 Ef -18978.601721Ha -20.4193114Ha 1.00E-06 65.3m 13 Ef -18978.601722Ha -20.4193115Ha 6.29E-07 65.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17160Ha -4.669eV Energy of Lowest Unoccupied Molecular Orbital: -0.12075Ha -3.286eV 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 15.573896 19.619457 17.803440 -0.000091 -0.000555 0.000211 df S 13.606280 21.345772 21.545713 -0.000174 0.000265 -0.000304 df Au 16.805991 20.914840 8.728720 -0.000036 0.000327 0.000166 df S 14.366080 21.025838 4.797026 0.000213 0.000078 -0.000078 df Au 18.144323 24.233484 13.107125 -0.000088 0.000109 -0.000655 df Au 21.989639 26.606721 16.138718 0.003065 0.002216 0.002728 df Au 13.859158 25.523461 10.127425 -0.000215 0.002955 0.000168 df Au 14.589084 15.538898 13.101800 -0.000187 -0.000083 0.000642 df Au 10.541944 17.812490 15.894691 -0.003046 -0.002074 0.000303 df Au 15.582117 11.069569 10.241529 -0.002934 -0.001997 -0.000078 df Au 23.287442 22.364886 13.468118 -0.001884 0.000560 -0.000442 df Au 26.699147 19.895792 16.388487 -0.000826 0.000546 -0.000360 df Au 22.350304 26.599414 10.736132 0.000591 -0.003068 0.000511 df Au 27.219831 19.773266 11.010424 0.000475 -0.000437 0.000170 df Au 13.613779 20.970047 13.004137 -0.000524 -0.001150 0.001454 df S 7.637314 15.579747 18.573992 0.000163 0.000282 0.000114 df S 30.893119 18.187399 8.842978 0.000273 -0.000362 -0.000236 df Au 23.809225 16.442499 13.434515 -0.000501 -0.001366 0.001467 df Au 20.746204 20.660740 17.973836 -0.002384 0.002159 -0.000222 df S 22.471843 22.498767 21.794734 0.001043 -0.000744 -0.000152 df Au 22.001153 19.691799 9.037024 0.000084 0.000197 0.000085 df S 23.676624 21.655035 5.206670 -0.000037 0.000022 0.000008 df Au 23.740232 11.904439 16.209669 0.001138 -0.000133 0.000357 df S 22.035961 30.539959 8.467193 -0.000320 -0.000342 -0.000311 df S 20.945848 30.402381 18.380464 -0.001779 0.000187 -0.001480 df Au 19.708775 12.867796 13.061391 -0.000586 -0.000010 -0.000319 df S 27.354196 10.279340 18.457913 -0.000098 0.000154 -0.000934 df Au 24.223323 11.785394 10.826275 -0.000665 0.000537 -0.000216 df S 27.850166 9.832565 8.901694 0.000151 -0.000383 -0.000306 df S 30.565265 18.544265 18.378342 -0.000144 0.000160 -0.000052 df Au 15.710225 10.892927 15.596802 0.002839 0.002166 0.000008 df S 12.520232 8.248539 17.470662 0.000197 -0.000178 0.000243 df S 12.689775 8.909158 7.467662 0.000279 0.000105 0.000409 df S 13.327132 29.178690 7.453566 0.000309 -0.000091 -0.000141 df Au 18.866637 15.585194 17.717483 -0.002608 0.001138 0.000753 df S 18.762225 12.760096 21.320969 0.001676 -0.000588 -0.000418 df Au 18.331514 15.806353 8.823779 0.000122 -0.000236 -0.000058 df S 19.585433 13.649080 4.937667 -0.000181 0.000451 -0.000031 df Au 13.397912 25.485750 15.412705 0.000524 -0.002751 0.000257 df Au 10.465064 17.805388 10.518050 0.003065 0.002434 -0.000134 df S 6.975481 15.603170 8.593273 -0.000233 -0.000002 0.000329 df S 12.232344 29.649136 16.883604 -0.000134 -0.000296 -0.000254 df Au 10.131695 11.947518 17.999032 -0.000134 -0.000017 -0.000281 df Au 9.848229 12.278775 7.999112 -0.000093 -0.000390 -0.000356 df Au 16.586392 29.968059 17.694228 -0.000157 0.000269 0.000288 df Au 17.678038 29.829846 8.043308 -0.000135 0.000368 0.000119 df Au 28.885212 14.451869 18.576542 0.000143 -0.000263 0.000465 df Au 29.303663 14.045501 8.821674 -0.000240 0.000579 0.000624 df Au 20.266082 9.837146 7.119025 0.000061 -0.000115 0.000085 df S 20.913241 5.679055 8.559971 -0.000139 -0.000110 0.000020 df Au 20.607680 5.753063 12.959931 0.000095 -0.000120 -0.000104 df Au 19.909891 9.083680 19.115325 -0.000239 0.000171 -0.000062 df S 20.480309 5.054766 17.324223 0.000006 0.000165 0.000131 df Au 26.389613 24.300719 7.537634 0.000029 -0.000079 0.000056 df S 29.844251 26.459574 9.343512 -0.000033 -0.000115 -0.000133 df Au 29.231697 26.365495 13.730702 -0.000097 0.000041 0.000065 df Au 25.848000 24.451810 19.694139 0.000408 -0.000782 0.000289 df S 29.368136 26.665286 18.144823 -0.000248 0.000310 -0.000132 df Au 10.617329 22.191469 6.888620 0.000023 -0.000013 0.000006 df S 6.631914 23.499422 8.389921 -0.000200 -0.000028 0.000003 df Au 6.886224 23.629546 12.805835 0.000035 -0.000002 0.000231 df Au 10.164096 22.694214 19.088703 -0.000128 -0.000109 -0.000035 df S 6.417769 24.141182 17.167816 0.000240 0.000108 -0.000028 df Au 18.930644 18.751570 13.361411 0.004083 -0.000196 -0.004295 df C 6.338971 16.829033 5.406132 -0.000058 0.000074 -0.000197 df C 13.872044 9.354901 4.230606 -0.000027 0.000002 -0.000018 df C 8.323471 16.513788 21.847735 -0.000015 -0.000063 -0.000164 df C 13.409160 7.336104 20.701102 -0.000027 0.000069 -0.000098 df C 3.994887 21.831521 18.086400 -0.000156 -0.000124 0.000054 df C 6.382625 26.836480 7.469628 0.000030 0.000031 -0.000015 df C 13.880059 17.726214 3.842211 0.000007 -0.000064 -0.000063 df C 15.525477 24.141437 22.273114 0.000117 0.000011 0.000051 df C 10.716015 29.537135 20.004774 -0.000069 0.000033 0.000038 df C 21.356377 29.770035 21.771314 0.000017 -0.000010 -0.000125 df C 23.195548 30.226086 5.207258 0.000041 -0.000029 0.000027 df C 13.143584 28.088717 4.159115 -0.000022 0.000061 -0.000060 df C 21.069095 23.559909 3.956028 -0.000043 -0.000038 -0.000101 df C 29.401815 29.821449 8.608216 0.000018 0.000120 -0.000049 df C 28.608416 29.996851 18.766622 0.000159 0.000048 -0.000050 df C 23.883521 19.899862 23.589024 0.000079 -0.000121 -0.000063 df C 30.813390 19.689552 21.641722 0.000026 -0.000485 -0.000190 df C 26.585505 9.420026 21.745238 -0.000126 0.000738 0.000513 df C 27.167876 9.002403 5.601572 0.000035 0.000012 0.000005 df C 30.676275 19.180046 5.521258 -0.000054 0.000057 -0.000072 df C 22.735469 14.827021 4.103484 -0.000012 -0.000019 0.000043 df C 18.102569 3.928567 7.524408 0.000072 0.000112 0.000003 df C 23.725618 4.084377 18.081513 0.000127 -0.000082 -0.000053 df C 21.469000 13.582680 23.308286 0.000192 -0.000027 -0.000014 df H 5.127601 15.453906 4.434526 -0.000089 0.000035 0.000071 df H 8.083859 17.125301 4.335101 -0.000014 -0.000106 -0.000065 df H 5.343718 18.633049 5.631742 0.000161 0.000100 0.000016 df H 12.374457 8.759573 2.925404 0.000011 0.000001 0.000012 df H 15.543828 8.151695 3.988184 0.000003 0.000001 -0.000020 df H 14.394236 11.325037 3.872364 0.000006 -0.000000 0.000009 df H 10.358985 16.537525 22.219551 0.000006 -0.000010 0.000020 df H 7.384837 15.155013 23.102840 -0.000003 0.000006 0.000025 df H 7.543100 18.413340 22.141689 0.000011 0.000011 0.000021 df H 14.875179 5.877507 20.552352 0.000006 -0.000033 0.000008 df H 11.719623 6.548651 21.610904 0.000015 0.000007 0.000016 df H 14.124024 8.943709 21.789721 0.000009 -0.000013 0.000006 df H 3.762080 21.952914 20.143586 0.000006 0.000015 0.000000 df H 4.534629 19.907966 17.539865 0.000020 0.000005 0.000014 df H 2.226153 22.374136 17.149701 0.000024 -0.000008 -0.000016 df H 4.618372 27.573634 8.273476 -0.000008 -0.000010 -0.000005 df H 6.293877 26.915620 5.399461 -0.000015 -0.000005 0.000003 df H 7.993942 27.935789 8.165719 -0.000015 -0.000004 0.000019 df H 13.219298 16.570440 5.430796 -0.000004 0.000014 0.000005 df H 15.694339 16.988586 3.162248 -0.000011 -0.000003 0.000030 df H 12.487345 17.714667 2.305523 0.000008 0.000003 0.000012 df H 15.935116 25.255054 20.571779 -0.000032 0.000008 0.000001 df H 17.306378 23.465916 23.093302 -0.000018 -0.000013 0.000015 df H 14.498962 25.292143 23.661333 0.000004 -0.000011 0.000015 df H 11.592194 28.123232 21.234186 -0.000009 -0.000026 -0.000000 df H 8.723890 29.049923 19.700747 -0.000003 0.000000 0.000002 df H 10.870654 31.421681 20.857838 0.000052 -0.000021 0.000031 df H 20.520058 31.350152 22.823153 0.000004 0.000012 0.000002 df H 23.393865 29.668818 22.143695 -0.000006 0.000027 0.000008 df H 20.470096 27.986691 22.333814 -0.000016 0.000008 0.000004 df H 22.632321 31.934168 4.174664 -0.000015 -0.000003 -0.000018 df H 22.420025 28.552821 4.279487 -0.000018 0.000010 -0.000005 df H 25.260775 30.090488 5.269267 -0.000018 0.000039 0.000001 df H 11.246385 27.308695 3.853488 -0.000015 -0.000003 0.000018 df H 14.550779 26.626888 3.756732 -0.000030 -0.000025 0.000005 df H 13.445408 29.731755 2.931064 0.000036 -0.000022 0.000034 df H 21.813471 24.715978 2.402843 0.000013 -0.000024 -0.000007 df H 20.215885 24.749702 5.422463 -0.000014 0.000040 -0.000018 df H 19.635761 22.251563 3.226985 -0.000010 -0.000001 0.000054 df H 29.539983 30.043794 6.551230 -0.000027 -0.000017 0.000013 df H 30.942285 30.866484 9.521437 -0.000002 -0.000017 0.000003 df H 27.574402 30.511173 9.296777 -0.000012 0.000002 0.000011 df H 26.822721 30.549792 17.875755 -0.000028 0.000006 0.000016 df H 30.168490 31.142142 18.021248 0.000017 -0.000037 0.000060 df H 28.490989 30.240540 20.822549 -0.000104 -0.000032 0.000002 df H 22.351773 18.993198 24.646573 0.000058 0.000067 0.000031 df H 25.260407 20.693411 24.919457 -0.000081 0.000011 0.000025 df H 24.784378 18.522872 22.333313 0.000026 0.000054 -0.000001 df H 31.242095 21.717000 21.555379 -0.000056 0.000185 0.000155 df H 32.375437 18.674283 22.553742 0.000058 0.000062 -0.000023 df H 29.064091 19.394971 22.700365 -0.000012 0.000181 -0.000025 df H 24.737614 8.478101 21.773148 0.000146 -0.000342 -0.000002 df H 26.544419 11.078719 22.977126 -0.000008 -0.000062 -0.000126 df H 28.058890 8.109567 22.390154 -0.000080 -0.000291 -0.000046 df H 26.072138 7.243063 5.623890 -0.000026 -0.000009 -0.000020 df H 28.977199 8.704773 4.633285 0.000014 0.000059 -0.000029 df H 26.085155 10.482004 4.647972 0.000010 -0.000015 0.000005 df H 31.067123 21.215581 5.459411 -0.000014 -0.000007 -0.000015 df H 28.800789 18.809620 4.727486 -0.000005 -0.000025 -0.000003 df H 32.124339 18.146555 4.453633 0.000006 0.000010 -0.000045 df H 23.988242 14.882340 5.753488 0.000013 0.000009 -0.000005 df H 22.517243 16.742451 3.343420 -0.000002 0.000008 -0.000018 df H 23.509028 13.573529 2.643339 0.000021 -0.000005 0.000012 df H 16.358957 4.807469 8.214044 0.000013 -0.000018 0.000007 df H 18.266443 1.996817 8.259001 0.000012 -0.000024 -0.000011 df H 18.117978 3.886334 5.451638 0.000040 -0.000029 0.000010 df H 25.104238 5.491926 17.443040 -0.000020 0.000031 0.000054 df H 24.063299 2.272954 17.132579 -0.000004 -0.000005 0.000023 df H 23.847028 3.828200 20.135552 0.000017 -0.000006 0.000002 df H 23.124662 14.065086 22.165541 -0.000052 0.000091 -0.000008 df H 21.880650 11.982242 24.559258 -0.000032 0.000017 0.000040 df H 20.887984 15.210484 24.448924 -0.000037 -0.000028 0.000031 df binding energy -20.8201525Ha -566.54542eV -13065.104kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1397279Ha Electrostatic = 5.0765157Ha Exchange-correlation = 7.3379784Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008410Ha ===================== Total DFT-D energy = -18979.0025626Ha Total Energy Binding E Time Iter Ef -18979.002563Ha -20.8201525Ha 65.4m 15 Df binding energy extrapolated to T=0K -20.8201525 Ha -566.54542 eV Evaluating last optimization step: Predicted energy change = -0.206E-04 Ha Actual energy change = -0.243E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.241351 10.382170 9.421175 2 S 7.200133 11.295696 11.401500 3 Au 8.893347 11.067657 4.619039 4 S 7.602202 11.126394 2.538477 5 Au 9.601562 12.823807 6.935992 6 Au 11.636416 14.079670 8.540242 7 Au 7.333950 13.506434 5.359202 8 Au 7.720211 8.222830 6.933174 9 Au 5.578557 9.425964 8.411108 10 Au 8.245701 5.857764 5.419584 11 Au 12.323183 11.834988 7.127021 12 Au 14.128580 10.528400 8.672414 13 Au 11.827271 14.075804 5.681317 14 Au 14.404114 10.463562 5.826466 15 Au 7.204102 11.096871 6.881493 16 S 4.041493 8.244447 9.828933 17 S 16.347935 9.624357 4.679502 18 Au 12.599299 8.700996 7.109239 19 Au 10.978418 10.933193 9.511344 20 S 11.891587 11.905835 11.533277 21 Au 11.642509 10.420451 4.782187 22 S 12.529130 11.459351 2.755251 23 Au 12.562790 6.299558 8.577787 24 S 11.660928 16.161050 4.480646 25 S 11.084065 16.088247 9.726523 26 Au 10.429434 6.809344 6.911790 27 S 14.475217 5.439593 9.767507 28 Au 12.818430 6.236562 5.729018 29 S 14.737673 5.203170 4.710574 30 S 16.174442 9.813203 9.725400 31 Au 8.313493 5.764289 8.253472 32 S 6.625422 4.364939 9.245076 33 S 6.715140 4.714523 3.951717 34 S 7.052415 15.440698 3.944258 35 Au 9.983795 8.247330 9.375688 36 S 9.928542 6.752352 11.282571 37 Au 9.700620 8.364362 4.669343 38 S 10.364165 7.222782 2.612901 39 Au 7.089870 13.486478 8.156052 40 Au 5.537873 9.422206 5.565913 41 S 3.691266 8.256842 4.547364 42 S 6.473077 15.689647 8.934418 43 Au 5.361462 6.322354 9.524678 44 Au 5.211458 6.497648 4.232948 45 Au 8.777141 15.858414 9.363382 46 Au 9.354815 15.785275 4.256335 47 Au 15.285396 7.647600 9.830283 48 Au 15.506830 7.432559 4.668229 49 Au 10.724349 5.205593 3.767226 50 S 11.066811 3.005226 4.529742 51 Au 10.905114 3.044390 6.858100 52 Au 10.535860 4.806876 10.115394 53 S 10.837713 2.674867 9.167584 54 Au 13.964782 12.859387 3.988744 55 S 15.792898 14.001803 4.944374 56 Au 15.468748 13.952019 7.265975 57 Au 13.678173 12.939341 10.421689 58 S 15.540948 14.110662 9.601827 59 Au 5.618449 11.743220 3.645301 60 S 3.509458 12.435358 4.439755 61 Au 3.644033 12.504217 6.776556 62 Au 5.378608 12.009261 10.101306 63 S 3.396137 12.774963 9.084817 64 Au 10.017665 9.922903 7.070554 65 C 3.354439 8.905541 2.860802 66 C 7.340770 4.950400 2.238740 67 C 4.404591 8.738720 11.561323 68 C 7.095822 3.882099 10.954551 69 C 2.114003 11.552743 9.570911 70 C 3.377540 14.201254 3.952757 71 C 7.345011 9.380309 2.033210 72 C 8.215728 12.775098 11.786424 73 C 5.670671 15.630379 10.586070 74 C 11.301308 15.753624 11.520883 75 C 12.274555 15.994956 2.755562 76 C 6.955285 14.863909 2.200909 77 C 11.149285 12.467367 2.093440 78 C 15.558770 15.780831 4.555272 79 C 15.138922 15.873650 9.930869 80 C 12.638615 10.530554 12.482774 81 C 16.305744 10.419262 11.452306 82 C 14.068443 4.984863 11.507085 83 C 14.376621 4.763867 2.964224 84 C 16.233186 10.149643 2.921724 85 C 12.031092 7.846122 2.171470 86 C 9.579467 2.078908 3.981745 87 C 12.555056 2.161359 9.568324 88 C 11.360906 7.187645 12.334214 89 H 2.713410 8.177855 2.346650 90 H 4.277794 9.062319 2.294037 91 H 2.827774 9.860185 2.980189 92 H 6.548280 4.635366 1.548057 93 H 8.225440 4.313691 2.110456 94 H 7.617102 5.992951 2.049167 95 H 5.481739 8.751281 11.758080 96 H 3.907888 8.019687 12.225496 97 H 3.991637 9.743920 11.716877 98 H 7.871606 3.110243 10.875837 99 H 6.201757 3.465397 11.435998 100 H 7.474112 4.732807 11.530624 101 H 1.990807 11.616982 10.659527 102 H 2.399623 10.534842 9.281697 103 H 1.178030 11.839883 9.075231 104 H 2.443937 14.591339 4.378135 105 H 3.330577 14.243133 2.857272 106 H 4.230212 14.782983 4.321112 107 H 6.995351 8.768699 2.873854 108 H 8.305087 8.989973 1.673389 109 H 6.608018 9.374198 1.220030 110 H 8.432500 13.364399 10.886117 111 H 9.158141 12.417628 12.220449 112 H 7.672520 13.384026 12.521038 113 H 6.134325 14.882174 11.236648 114 H 4.616484 15.372557 10.425186 115 H 5.752502 16.627638 11.037493 116 H 10.858747 16.589786 12.077493 117 H 12.379500 15.700062 11.717939 118 H 10.832308 14.809919 11.818546 119 H 11.976508 16.898834 2.209137 120 H 11.864166 15.109502 2.264607 121 H 13.367427 15.923200 2.788376 122 H 5.951331 14.451139 2.039178 123 H 7.699941 14.090342 1.987977 124 H 7.115003 15.733367 1.551052 125 H 11.543192 13.079132 1.271530 126 H 10.697786 13.096978 2.869444 127 H 10.390797 11.775020 1.707647 128 H 15.631886 15.898491 3.466762 129 H 16.373952 16.333840 5.038527 130 H 14.591745 16.145817 4.919643 131 H 14.193973 16.166254 9.459442 132 H 15.964478 16.479712 9.536434 133 H 15.076782 16.002605 11.018818 134 H 11.828049 10.050767 13.042405 135 H 13.367232 10.950481 13.186809 136 H 13.115328 9.801882 11.818280 137 H 16.532605 11.492142 11.406615 138 H 17.132344 9.882005 11.934926 139 H 15.380054 10.263376 12.012516 140 H 13.090581 4.486418 11.521854 141 H 14.046702 5.862606 12.158971 142 H 14.848125 4.291398 11.848359 143 H 13.796781 3.832864 2.976034 144 H 15.334073 4.606367 2.451829 145 H 13.803669 5.546837 2.459601 146 H 16.440014 11.226802 2.888996 147 H 15.240721 9.953622 2.501678 148 H 16.999468 9.602744 2.356761 149 H 12.694031 7.875395 3.044615 150 H 11.915612 8.859723 1.769262 151 H 12.440442 7.182802 1.398795 152 H 8.656787 2.544003 4.346685 153 H 9.666185 1.056670 4.370475 154 H 9.587621 2.056559 2.884883 155 H 13.284591 2.906202 9.230459 156 H 12.733750 1.202795 9.066170 157 H 12.619304 2.025796 10.655275 158 H 12.237044 7.442923 11.729499 159 H 11.578742 6.340729 12.996199 160 H 11.053445 8.049042 12.937813 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.227E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.142660 Norm of Displacement of Cartesian Coordinates: 0.214499 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 147 -18979.0025626 -0.0000243 0.000481 0.046105 Step 147 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.242639E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.480908E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.461052E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601475Ha -20.4190647Ha 1.49E-02 65.5m 1 Ef -18978.594568Ha -20.4121581Ha 1.16E-02 65.5m 2 Ef -18978.602542Ha -20.4201315Ha 2.54E-03 65.5m 3 Ef -18978.601839Ha -20.4194289Ha 1.23E-03 65.5m 4 Ef -18978.601733Ha -20.4193234Ha 8.56E-04 65.6m 5 Ef -18978.601694Ha -20.4192835Ha 5.86E-04 65.6m 6 Ef -18978.601690Ha -20.4192795Ha 8.97E-05 65.6m 7 Ef -18978.601709Ha -20.4192988Ha 3.95E-05 65.6m 8 Ef -18978.601713Ha -20.4193032Ha 1.84E-05 65.6m 9 Ef -18978.601715Ha -20.4193047Ha 1.09E-05 65.7m 10 Ef -18978.601716Ha -20.4193057Ha 6.49E-06 65.7m 11 Ef -18978.601717Ha -20.4193069Ha 2.34E-06 65.7m 12 Ef -18978.601718Ha -20.4193075Ha 1.00E-06 65.7m 13 Ef -18978.601718Ha -20.4193076Ha 6.29E-07 65.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17156Ha -4.668eV Energy of Lowest Unoccupied Molecular Orbital: -0.12075Ha -3.286eV 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 15.578115 19.628557 17.804302 -0.000015 -0.000559 0.000416 df S 13.611414 21.358127 21.542816 -0.000150 0.000262 -0.000427 df Au 16.807952 20.920342 8.728054 -0.000094 0.000320 0.000234 df S 14.368882 21.029188 4.794308 0.000233 0.000049 -0.000144 df Au 18.143064 24.235315 13.106688 0.000041 0.000135 -0.000604 df Au 21.984272 26.599069 16.141461 0.002984 0.002062 0.002660 df Au 13.863608 25.532648 10.124307 -0.000172 0.002993 0.000202 df Au 14.589187 15.544934 13.101219 -0.000124 0.000089 0.000638 df Au 10.542236 17.820314 15.892720 -0.003071 -0.002043 0.000230 df Au 15.574343 11.071608 10.240207 -0.002963 -0.002009 -0.000169 df Au 23.284660 22.361714 13.469767 -0.001749 0.000502 -0.000498 df Au 26.691226 19.891382 16.392624 -0.000866 0.000561 -0.000444 df Au 22.353457 26.595513 10.736795 0.000578 -0.003065 0.000568 df Au 27.219596 19.773099 11.018434 0.000373 -0.000432 0.000313 df Au 13.614074 20.974363 13.000414 -0.000540 -0.001216 0.001344 df S 7.650197 15.583575 18.583595 0.000174 0.000200 0.000159 df S 30.903399 18.186936 8.870801 0.000264 -0.000285 -0.000172 df Au 23.806275 16.438968 13.430719 -0.000540 -0.001402 0.001365 df Au 20.751289 20.651624 17.980805 -0.002586 0.002144 -0.000256 df S 22.480507 22.485256 21.804718 0.001190 -0.000617 -0.000166 df Au 22.002294 19.689174 9.039556 0.000145 0.000305 0.000162 df S 23.692065 21.642895 5.210588 0.000047 0.000001 -0.000004 df Au 23.730741 11.904539 16.211861 0.001096 -0.000119 0.000360 df S 22.035526 30.530981 8.460928 -0.000360 -0.000409 -0.000311 df S 20.944501 30.397156 18.382392 -0.001807 0.000234 -0.001491 df Au 19.703993 12.867201 13.059884 -0.000585 -0.000000 -0.000183 df S 27.341401 10.281188 18.466241 -0.000122 0.000067 -0.000694 df Au 24.219818 11.783952 10.827939 -0.000767 0.000622 -0.000095 df S 27.846802 9.835392 8.896967 0.000207 -0.000476 -0.000369 df S 30.565557 18.543926 18.368657 -0.000085 0.000416 0.000314 df Au 15.706434 10.894097 15.595888 0.002911 0.002140 0.000091 df S 12.515231 8.244854 17.460431 0.000204 -0.000118 0.000226 df S 12.690021 8.904746 7.463504 0.000290 0.000144 0.000457 df S 13.324112 29.185805 7.448033 0.000265 -0.000079 -0.000123 df Au 18.856779 15.582215 17.715142 -0.002553 0.001132 0.000697 df S 18.742685 12.756798 21.317519 0.001735 -0.000636 -0.000467 df Au 18.322302 15.809025 8.824866 0.000005 -0.000276 -0.000088 df S 19.573984 13.649022 4.939928 -0.000153 0.000483 -0.000013 df Au 13.390661 25.490970 15.407053 0.000445 -0.002736 0.000269 df Au 10.463339 17.811190 10.516650 0.003139 0.002544 -0.000119 df S 6.978935 15.598225 8.592228 -0.000280 -0.000114 0.000066 df S 12.230514 29.654106 16.882239 -0.000186 -0.000297 -0.000235 df Au 10.135588 11.947895 17.998801 -0.000126 -0.000008 -0.000298 df Au 9.851148 12.276274 7.994109 -0.000085 -0.000347 -0.000324 df Au 16.585430 29.968175 17.693734 -0.000030 0.000254 0.000315 df Au 17.677134 29.830785 8.032172 -0.000122 0.000422 0.000092 df Au 28.876101 14.454512 18.576348 0.000115 -0.000184 0.000271 df Au 29.307860 14.046680 8.832556 -0.000209 0.000583 0.000622 df Au 20.260844 9.837419 7.120579 0.000050 -0.000174 0.000085 df S 20.912006 5.680049 8.560529 -0.000053 0.000009 0.000006 df Au 20.606288 5.752117 12.960804 0.000109 -0.000151 -0.000132 df Au 19.900047 9.082383 19.114761 -0.000330 0.000277 -0.000087 df S 20.477522 5.053186 17.325658 0.000122 0.000147 0.000276 df Au 26.398086 24.296080 7.541095 0.000058 -0.000084 0.000063 df S 29.848113 26.461726 9.347011 -0.000089 -0.000127 -0.000161 df Au 29.232221 26.370474 13.733771 -0.000029 0.000067 0.000098 df Au 25.845323 24.448001 19.696741 0.000302 -0.000810 0.000271 df S 29.358733 26.672001 18.147697 -0.000284 0.000322 -0.000078 df Au 10.621162 22.195316 6.887872 0.000022 -0.000055 -0.000026 df S 6.636506 23.502975 8.391931 -0.000160 -0.000018 0.000006 df Au 6.886389 23.632202 12.808254 0.000010 -0.000001 0.000200 df Au 10.164824 22.701305 19.089816 -0.000100 -0.000156 0.000006 df S 6.415454 24.143811 17.170507 0.000231 0.000160 -0.000022 df Au 18.931687 18.752735 13.364239 0.004125 -0.000289 -0.004232 df C 6.334093 16.829947 5.410571 -0.000033 -0.000126 -0.000041 df C 13.874515 9.349225 4.227016 -0.000031 -0.000012 -0.000044 df C 8.348663 16.516303 21.855006 -0.000016 -0.000051 -0.000147 df C 13.401223 7.320147 20.688255 -0.000028 0.000064 -0.000082 df C 3.995672 21.831498 18.090996 -0.000172 -0.000162 0.000064 df C 6.385704 26.840159 7.472670 0.000043 0.000035 -0.000001 df C 13.878224 17.730081 3.840579 -0.000005 -0.000030 -0.000050 df C 15.531011 24.154288 22.266753 0.000121 0.000028 0.000016 df C 10.713560 29.540611 20.002956 -0.000073 0.000017 0.000028 df C 21.350917 29.762411 21.773210 0.000035 -0.000005 -0.000186 df C 23.203420 30.214270 5.204013 0.000187 0.000024 -0.000012 df C 13.134025 28.094273 4.154324 -0.000070 0.000041 -0.000081 df C 21.086259 23.543402 3.948749 -0.000083 -0.000027 -0.000103 df C 29.406077 29.822663 8.606528 0.000054 0.000192 -0.000023 df C 28.590147 30.002050 18.764719 0.000117 -0.000005 -0.000147 df C 23.899775 19.886381 23.594394 0.000236 -0.000183 -0.000033 df C 30.828575 19.696924 21.625345 0.000202 -0.000737 -0.000575 df C 26.565343 9.419194 21.749920 -0.000160 0.000663 0.000388 df C 27.162917 9.016836 5.594239 -0.000103 0.000011 -0.000004 df C 30.715652 19.185491 5.549023 0.000004 0.000057 -0.000128 df C 22.720838 14.828212 4.096918 0.000005 -0.000015 0.000013 df C 18.100683 3.927383 7.527727 -0.000015 0.000009 -0.000058 df C 23.722186 4.082062 18.081052 -0.000044 -0.000122 -0.000096 df C 21.441828 13.582693 23.313929 0.000208 -0.000016 -0.000001 df H 5.116579 15.459372 4.440280 -0.000140 0.000084 0.000101 df H 8.075538 17.127343 4.333954 0.000018 -0.000032 -0.000049 df H 5.342247 18.634973 5.643235 0.000164 0.000115 -0.000002 df H 12.377886 8.752999 2.921171 0.000012 0.000010 0.000014 df H 15.546817 8.146283 3.986686 0.000008 0.000001 -0.000009 df H 14.396647 11.319281 3.868176 0.000011 0.000005 0.000007 df H 10.385553 16.540908 22.218933 -0.000001 -0.000018 0.000012 df H 7.415829 15.156328 23.113150 0.000001 0.000002 0.000030 df H 7.568073 18.415175 22.152777 0.000009 0.000006 0.000021 df H 14.867817 5.862636 20.535506 0.000005 -0.000026 0.000006 df H 11.710934 6.528563 21.593160 0.000015 -0.000002 0.000005 df H 14.114357 8.923839 21.783878 0.000012 -0.000011 0.000012 df H 3.764129 21.953233 20.148299 0.000006 0.000020 0.000001 df H 4.537214 19.908463 17.544707 0.000014 0.000025 0.000014 df H 2.225857 22.372149 17.155278 0.000032 -0.000004 -0.000011 df H 4.622737 27.577328 8.279335 -0.000009 0.000004 -0.000003 df H 6.293613 26.919663 5.402623 -0.000030 -0.000009 -0.000002 df H 7.998043 27.939346 8.166521 -0.000016 -0.000011 0.000008 df H 13.217122 16.575070 5.429612 -0.000005 0.000002 0.000008 df H 15.690951 16.989685 3.159486 -0.000016 -0.000007 0.000028 df H 12.484422 17.719796 2.304843 0.000005 -0.000004 0.000013 df H 15.938031 25.267505 20.564513 -0.000041 -0.000000 0.000005 df H 17.312767 23.478818 23.085292 -0.000015 -0.000016 0.000032 df H 14.506121 25.305114 23.656097 0.000005 -0.000020 0.000024 df H 11.589104 28.125751 21.231705 -0.000011 -0.000022 -0.000005 df H 8.721341 29.054182 19.698460 0.000001 0.000002 0.000005 df H 10.868585 31.424578 20.857309 0.000048 -0.000020 0.000040 df H 20.517311 31.343545 22.825723 -0.000011 0.000000 0.000020 df H 23.387727 29.655798 22.147638 -0.000007 0.000022 0.000019 df H 20.460084 27.980822 22.334173 -0.000027 0.000009 0.000017 df H 22.643120 31.921718 4.168877 -0.000034 -0.000011 -0.000010 df H 22.429620 28.540464 4.275531 -0.000028 -0.000011 -0.000016 df H 25.268200 30.077775 5.272115 -0.000058 0.000036 0.000023 df H 11.237730 27.310397 3.853409 -0.000003 -0.000007 0.000026 df H 14.543338 26.635346 3.749084 -0.000010 -0.000008 0.000004 df H 13.430183 29.737567 2.925100 0.000037 -0.000012 0.000035 df H 21.833023 24.696561 2.394500 0.000005 -0.000017 -0.000017 df H 20.229264 24.735765 5.410683 0.000002 0.000019 -0.000030 df H 19.655127 22.232471 3.219909 -0.000010 -0.000000 0.000056 df H 29.545494 30.041496 6.549217 -0.000039 -0.000027 0.000001 df H 30.946117 30.868838 9.519027 -0.000003 -0.000025 -0.000010 df H 27.578174 30.513509 9.292578 -0.000015 -0.000008 -0.000008 df H 26.802131 30.548936 17.874898 -0.000033 -0.000002 0.000038 df H 30.146627 31.150221 18.016263 0.000025 -0.000035 0.000085 df H 28.474696 30.249330 20.820400 -0.000071 -0.000003 0.000015 df H 22.371104 18.980010 24.656942 0.000000 0.000063 0.000057 df H 25.280057 20.680676 24.920787 -0.000120 0.000025 0.000056 df H 24.796098 18.509214 22.335643 -0.000032 0.000031 -0.000013 df H 31.261218 21.723191 21.530736 -0.000120 0.000199 0.000162 df H 32.391092 18.681793 22.536507 0.000038 0.000102 -0.000026 df H 29.081868 19.412219 22.691505 -0.000101 0.000267 -0.000031 df H 24.722639 8.466934 21.771304 0.000206 -0.000386 0.000011 df H 26.508947 11.078307 22.980519 -0.000079 -0.000065 -0.000178 df H 28.043141 8.116828 22.400935 -0.000084 -0.000321 -0.000047 df H 26.062120 7.260701 5.611222 0.000031 -0.000028 -0.000005 df H 28.971994 8.715798 4.626407 0.000021 0.000037 -0.000035 df H 26.086999 10.503286 4.643865 0.000057 0.000012 -0.000001 df H 31.112153 21.220140 5.494125 -0.000022 -0.000008 -0.000001 df H 28.845959 18.820752 4.738861 -0.000032 -0.000026 -0.000010 df H 32.170444 18.149751 4.492954 0.000008 0.000008 -0.000030 df H 23.976370 14.888237 5.744539 -0.000005 0.000020 -0.000001 df H 22.499371 16.741768 3.333071 -0.000007 0.000000 -0.000031 df H 23.492171 13.572249 2.637817 0.000004 -0.000007 0.000017 df H 16.357925 4.805282 8.220812 0.000017 -0.000008 0.000028 df H 18.267387 1.995725 8.261739 0.000024 -0.000010 -0.000003 df H 18.112599 3.886181 5.454986 0.000025 -0.000019 0.000024 df H 25.101537 5.489451 17.443106 0.000034 0.000046 0.000017 df H 24.059393 2.271568 17.130269 0.000014 0.000018 0.000027 df H 23.844736 3.823451 20.134751 0.000026 -0.000026 0.000006 df H 23.101436 14.063366 22.176327 -0.000054 0.000085 -0.000023 df H 21.848427 11.984002 24.568754 -0.000067 0.000018 0.000049 df H 20.856399 15.212088 24.450271 -0.000043 -0.000033 0.000076 df binding energy -20.8201805Ha -566.54618eV -13065.121kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1328834Ha Electrostatic = 5.0693906Ha Exchange-correlation = 7.3382630Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008729Ha ===================== Total DFT-D energy = -18979.0025905Ha Total Energy Binding E Time Iter Ef -18979.002591Ha -20.8201805Ha 65.9m 15 Df binding energy extrapolated to T=0K -20.8201805 Ha -566.54618 eV Evaluating last optimization step: Predicted energy change = -0.227E-04 Ha Actual energy change = -0.280E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.243583 10.386985 9.421631 2 S 7.202850 11.302234 11.399967 3 Au 8.894385 11.070568 4.618687 4 S 7.603685 11.128167 2.537039 5 Au 9.600896 12.824777 6.935760 6 Au 11.633576 14.075621 8.541693 7 Au 7.336306 13.511296 5.357553 8 Au 7.720265 8.226025 6.932867 9 Au 5.578711 9.430104 8.410066 10 Au 8.241587 5.858843 5.418884 11 Au 12.321711 11.833310 7.127894 12 Au 14.124388 10.526066 8.674603 13 Au 11.828940 14.073739 5.681667 14 Au 14.403990 10.463473 5.830704 15 Au 7.204258 11.099155 6.879523 16 S 4.048310 8.246473 9.834015 17 S 16.353374 9.624112 4.694226 18 Au 12.597738 8.699127 7.107231 19 Au 10.981109 10.928369 9.515032 20 S 11.896172 11.898685 11.538560 21 Au 11.643112 10.419062 4.783527 22 S 12.537301 11.452927 2.757325 23 Au 12.557767 6.299611 8.578947 24 S 11.660698 16.156299 4.477330 25 S 11.083352 16.085482 9.727543 26 Au 10.426904 6.809030 6.910993 27 S 14.468446 5.440570 9.771914 28 Au 12.816576 6.235799 5.729899 29 S 14.735893 5.204666 4.708072 30 S 16.174596 9.813023 9.720274 31 Au 8.311487 5.764908 8.252988 32 S 6.622775 4.362989 9.239662 33 S 6.715270 4.712189 3.949516 34 S 7.050816 15.444463 3.941329 35 Au 9.978578 8.245753 9.374450 36 S 9.918202 6.750607 11.280745 37 Au 9.695745 8.365776 4.669918 38 S 10.358106 7.222751 2.614097 39 Au 7.086033 13.489240 8.153061 40 Au 5.536961 9.425276 5.565171 41 S 3.693094 8.254225 4.546811 42 S 6.472109 15.692277 8.933696 43 Au 5.363522 6.322554 9.524555 44 Au 5.213003 6.496325 4.230300 45 Au 8.776631 15.858475 9.363121 46 Au 9.354336 15.785772 4.250442 47 Au 15.280575 7.648998 9.830180 48 Au 15.509052 7.433183 4.673987 49 Au 10.721577 5.205738 3.768048 50 S 11.066157 3.005753 4.530037 51 Au 10.904378 3.043889 6.858562 52 Au 10.530652 4.806190 10.115096 53 S 10.836238 2.674031 9.168344 54 Au 13.969266 12.856932 3.990576 55 S 15.794941 14.002942 4.946225 56 Au 15.469025 13.954654 7.267599 57 Au 13.676756 12.937325 10.423066 58 S 15.535973 14.114215 9.603348 59 Au 5.620477 11.745255 3.644905 60 S 3.511888 12.437239 4.440819 61 Au 3.644120 12.505623 6.777836 62 Au 5.378993 12.013013 10.101896 63 S 3.394912 12.776355 9.086241 64 Au 10.018217 9.923520 7.072051 65 C 3.351858 8.906025 2.863151 66 C 7.342077 4.947397 2.236840 67 C 4.417922 8.740051 11.565171 68 C 7.091622 3.873655 10.947753 69 C 2.114419 11.552731 9.573343 70 C 3.379169 14.203200 3.954367 71 C 7.344040 9.382355 2.032347 72 C 8.218657 12.781898 11.783058 73 C 5.669372 15.632218 10.585108 74 C 11.298419 15.749590 11.521886 75 C 12.278721 15.988703 2.753845 76 C 6.950227 14.866849 2.198374 77 C 11.158368 12.458632 2.089588 78 C 15.561026 15.781473 4.554379 79 C 15.129254 15.876401 9.929862 80 C 12.647216 10.523420 12.485616 81 C 16.313779 10.423164 11.443640 82 C 14.057774 4.984423 11.509562 83 C 14.373997 4.771504 2.960344 84 C 16.254023 10.152525 2.936417 85 C 12.023349 7.846752 2.167996 86 C 9.578469 2.078282 3.983502 87 C 12.553240 2.160134 9.568081 88 C 11.346527 7.187651 12.337200 89 H 2.707577 8.180747 2.349695 90 H 4.273390 9.063399 2.293430 91 H 2.826995 9.861203 2.986272 92 H 6.550095 4.631888 1.545817 93 H 8.227021 4.310827 2.109663 94 H 7.618377 5.989905 2.046951 95 H 5.495798 8.753072 11.757753 96 H 3.924288 8.020384 12.230952 97 H 4.004852 9.744891 11.722745 98 H 7.867710 3.102373 10.866922 99 H 6.197160 3.454767 11.426608 100 H 7.468996 4.722292 11.527532 101 H 1.991891 11.617151 10.662021 102 H 2.400990 10.535105 9.284259 103 H 1.177873 11.838831 9.078182 104 H 2.446247 14.593293 4.381235 105 H 3.330436 14.245272 2.858945 106 H 4.232382 14.784865 4.321537 107 H 6.994200 8.771149 2.873227 108 H 8.303294 8.990554 1.671928 109 H 6.606471 9.376912 1.219670 110 H 8.434043 13.370988 10.882272 111 H 9.161522 12.424456 12.216210 112 H 7.676309 13.390890 12.518267 113 H 6.132690 14.883507 11.235334 114 H 4.615135 15.374811 10.423976 115 H 5.751408 16.629170 11.037213 116 H 10.857293 16.586290 12.078853 117 H 12.376252 15.693172 11.720025 118 H 10.827010 14.806813 11.818735 119 H 11.982223 16.892245 2.206075 120 H 11.869244 15.102963 2.262513 121 H 13.371356 15.916473 2.789883 122 H 5.946751 14.452040 2.039136 123 H 7.696003 14.094818 1.983930 124 H 7.106947 15.736443 1.547896 125 H 11.553538 13.068857 1.267115 126 H 10.704866 13.089603 2.863210 127 H 10.401045 11.764917 1.703902 128 H 15.634802 15.897275 3.465696 129 H 16.375980 16.335085 5.037252 130 H 14.593741 16.147054 4.917420 131 H 14.183077 16.165801 9.458989 132 H 15.952908 16.483987 9.533796 133 H 15.068160 16.007256 11.017681 134 H 11.838278 10.043789 13.047892 135 H 13.377630 10.943742 13.187512 136 H 13.121530 9.794654 11.819513 137 H 16.542724 11.495418 11.393575 138 H 17.140628 9.885979 11.925806 139 H 15.389462 10.272504 12.007827 140 H 13.082657 4.480508 11.520878 141 H 14.027931 5.862387 12.160767 142 H 14.839791 4.295240 11.854064 143 H 13.791480 3.842197 2.969331 144 H 15.331319 4.612202 2.448189 145 H 13.804645 5.558100 2.457428 146 H 16.463843 11.229214 2.907366 147 H 15.264624 9.959513 2.507697 148 H 17.023866 9.604435 2.377569 149 H 12.687749 7.878516 3.039879 150 H 11.906154 8.859362 1.763785 151 H 12.431521 7.182125 1.395872 152 H 8.656241 2.542846 4.350266 153 H 9.666685 1.056092 4.371924 154 H 9.584775 2.056478 2.886654 155 H 13.283162 2.904893 9.230494 156 H 12.731682 1.202062 9.064948 157 H 12.618091 2.023283 10.654852 158 H 12.224753 7.442013 11.735207 159 H 11.561690 6.341661 13.001225 160 H 11.036731 8.049890 12.938526 ---------------------------------------------------------------------- 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: 0.161905 Norm of Displacement of Cartesian Coordinates: 0.235488 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 148 -18979.0025905 -0.0000280 0.000420 0.052464 Step 148 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.279914E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.420198E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.524640E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601433Ha -20.4190229Ha 1.49E-02 65.9m 1 Ef -18978.594574Ha -20.4121639Ha 1.16E-02 65.9m 2 Ef -18978.602546Ha -20.4201362Ha 2.54E-03 66.0m 3 Ef -18978.601843Ha -20.4194329Ha 1.23E-03 66.0m 4 Ef -18978.601737Ha -20.4193271Ha 8.55E-04 66.0m 5 Ef -18978.601697Ha -20.4192870Ha 5.84E-04 66.0m 6 Ef -18978.601693Ha -20.4192830Ha 8.98E-05 66.0m 7 Ef -18978.601712Ha -20.4193023Ha 3.94E-05 66.1m 8 Ef -18978.601717Ha -20.4193067Ha 1.83E-05 66.1m 9 Ef -18978.601718Ha -20.4193081Ha 1.09E-05 66.1m 10 Ef -18978.601719Ha -20.4193092Ha 6.22E-06 66.1m 11 Ef -18978.601721Ha -20.4193105Ha 2.28E-06 66.1m 12 Ef -18978.601721Ha -20.4193110Ha 9.81E-07 66.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17152Ha -4.667eV Energy of Lowest Unoccupied Molecular Orbital: -0.12075Ha -3.286eV 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 15.582747 19.638049 17.805202 0.000072 -0.000546 0.000641 df S 13.616340 21.370214 21.539888 -0.000104 0.000236 -0.000516 df Au 16.809148 20.924638 8.727488 -0.000175 0.000293 0.000317 df S 14.370080 21.029369 4.791935 0.000217 0.000002 -0.000201 df Au 18.141676 24.236585 13.106058 0.000167 0.000164 -0.000529 df Au 21.977985 26.590304 16.145048 0.002880 0.001899 0.002599 df Au 13.867488 25.542208 10.121190 -0.000155 0.003067 0.000262 df Au 14.588747 15.551177 13.100403 -0.000073 0.000310 0.000653 df Au 10.542061 17.827563 15.889756 -0.003075 -0.002010 0.000100 df Au 15.565072 11.073104 10.237848 -0.002986 -0.002042 -0.000261 df Au 23.281268 22.357932 13.471816 -0.001640 0.000478 -0.000537 df Au 26.682346 19.885848 16.397924 -0.000892 0.000558 -0.000462 df Au 22.356650 26.591764 10.738102 0.000547 -0.003022 0.000601 df Au 27.220017 19.772202 11.026582 0.000362 -0.000448 0.000377 df Au 13.614230 20.978390 12.995829 -0.000524 -0.001238 0.001200 df S 7.662979 15.586495 18.593333 0.000166 0.000054 0.000202 df S 30.914463 18.185817 8.900315 0.000241 -0.000146 -0.000151 df Au 23.802954 16.434241 13.426561 -0.000604 -0.001461 0.001243 df Au 20.756984 20.640483 17.989204 -0.002779 0.002131 -0.000247 df S 22.491304 22.470325 21.815079 0.001323 -0.000499 -0.000145 df Au 22.003318 19.685210 9.042360 0.000187 0.000404 0.000213 df S 23.707244 21.630125 5.215178 0.000128 -0.000050 -0.000037 df Au 23.719276 11.903333 16.215165 0.001017 -0.000111 0.000329 df S 22.038348 30.522771 8.456405 -0.000308 -0.000475 -0.000296 df S 20.944044 30.391614 18.384617 -0.001856 0.000285 -0.001544 df Au 19.698869 12.865830 13.058234 -0.000521 0.000045 -0.000015 df S 27.326118 10.283836 18.479824 -0.000171 -0.000063 -0.000233 df Au 24.215562 11.780732 10.830353 -0.000881 0.000697 0.000006 df S 27.843261 9.838395 8.892776 0.000272 -0.000502 -0.000433 df S 30.566336 18.543052 18.358060 -0.000000 0.000591 0.000647 df Au 15.701553 10.894462 15.593868 0.002976 0.002110 0.000190 df S 12.508025 8.240295 17.447145 0.000190 -0.000013 0.000197 df S 12.689338 8.900985 7.455668 0.000258 0.000181 0.000456 df S 13.322620 29.194305 7.444261 0.000136 -0.000069 -0.000085 df Au 18.844966 15.577413 17.712048 -0.002485 0.001095 0.000607 df S 18.720141 12.751751 21.313590 0.001786 -0.000646 -0.000472 df Au 18.312386 15.811170 8.826289 -0.000120 -0.000273 -0.000093 df S 19.562781 13.647517 4.942568 -0.000088 0.000425 0.000019 df Au 13.382915 25.495466 15.399923 0.000377 -0.002793 0.000188 df Au 10.460520 17.816961 10.515017 0.003180 0.002627 -0.000123 df S 6.982340 15.592658 8.591691 -0.000234 -0.000253 -0.000230 df S 12.230105 29.658958 16.880326 -0.000240 -0.000276 -0.000164 df Au 10.138431 11.947410 17.997101 -0.000116 -0.000011 -0.000330 df Au 9.853894 12.274773 7.986603 -0.000125 -0.000238 -0.000274 df Au 16.585717 29.968855 17.692247 0.000117 0.000255 0.000328 df Au 17.678682 29.832545 8.023488 -0.000072 0.000467 0.000050 df Au 28.863968 14.458463 18.575475 0.000056 -0.000070 -0.000028 df Au 29.311060 14.047418 8.843602 -0.000233 0.000474 0.000641 df Au 20.255441 9.837080 7.122361 0.000019 -0.000212 0.000070 df S 20.910483 5.681037 8.562004 0.000064 0.000140 -0.000001 df Au 20.603248 5.752627 12.962515 0.000104 -0.000107 -0.000136 df Au 19.887427 9.078305 19.114483 -0.000383 0.000323 -0.000125 df S 20.473158 5.049161 17.327065 0.000242 0.000047 0.000365 df Au 26.406926 24.290650 7.545012 0.000068 -0.000059 0.000066 df S 29.852929 26.462878 9.350579 -0.000117 -0.000107 -0.000148 df Au 29.232794 26.375820 13.736401 0.000034 0.000107 0.000099 df Au 25.843850 24.445240 19.699472 0.000232 -0.000793 0.000248 df S 29.349448 26.680889 18.149850 -0.000296 0.000327 -0.000058 df Au 10.624287 22.198492 6.886867 0.000006 -0.000124 -0.000045 df S 6.641172 23.508365 8.392197 -0.000060 0.000018 0.000007 df Au 6.885787 23.636204 12.808618 -0.000024 0.000003 0.000103 df Au 10.165963 22.708317 19.089684 -0.000041 -0.000190 0.000053 df S 6.413389 24.146771 17.171633 0.000156 0.000186 0.000003 df Au 18.932449 18.753313 13.367651 0.004143 -0.000391 -0.004179 df C 6.325852 16.831582 5.417069 0.000037 -0.000284 0.000161 df C 13.877785 9.344298 4.220507 -0.000021 -0.000028 -0.000064 df C 8.374549 16.517866 21.862481 -0.000018 -0.000020 -0.000070 df C 13.390496 7.301018 20.672010 -0.000019 0.000035 -0.000037 df C 3.997132 21.832236 18.094740 -0.000133 -0.000143 0.000054 df C 6.389104 26.845502 7.473795 0.000027 0.000025 0.000014 df C 13.873810 17.730586 3.840903 -0.000023 0.000019 -0.000015 df C 15.535960 24.167393 22.258823 0.000076 0.000024 -0.000019 df C 10.712570 29.544632 20.000456 -0.000052 -0.000006 0.000013 df C 21.344803 29.754015 21.775826 0.000035 0.000005 -0.000187 df C 23.211704 30.202975 5.201609 0.000273 0.000085 -0.000043 df C 13.126794 28.100664 4.151470 -0.000102 0.000003 -0.000070 df C 21.102973 23.528137 3.945670 -0.000090 -0.000016 -0.000075 df C 29.411157 29.822458 8.604427 0.000057 0.000197 0.000013 df C 28.570447 30.009316 18.760846 0.000017 -0.000078 -0.000181 df C 23.919005 19.869814 23.596618 0.000302 -0.000170 0.000009 df C 30.847031 19.707379 21.607317 0.000315 -0.000680 -0.000828 df C 26.545598 9.422604 21.760592 -0.000064 0.000232 0.000094 df C 27.157349 9.030814 5.587779 -0.000210 0.000018 -0.000019 df C 30.760481 19.192671 5.579609 0.000084 0.000033 -0.000157 df C 22.706011 14.828729 4.090473 0.000021 -0.000008 -0.000028 df C 18.098086 3.926820 7.531681 -0.000095 -0.000116 -0.000105 df C 23.718146 4.081309 18.081017 -0.000229 -0.000100 -0.000091 df C 21.412530 13.580430 23.317701 0.000146 -0.000001 0.000021 df H 5.105732 15.463412 4.446621 -0.000184 0.000125 0.000112 df H 8.062930 17.135191 4.334973 0.000028 0.000018 -0.000021 df H 5.332441 18.634564 5.658521 0.000137 0.000103 -0.000015 df H 12.382544 8.747737 2.913216 0.000006 0.000021 0.000012 df H 15.550282 8.141012 3.983136 0.000009 -0.000002 0.000007 df H 14.400640 11.314121 3.861450 0.000014 0.000007 0.000004 df H 10.412872 16.543794 22.218009 -0.000006 -0.000022 0.000001 df H 7.448065 15.156242 23.123493 0.000005 -0.000006 0.000023 df H 7.593267 18.415809 22.164184 0.000009 -0.000005 0.000013 df H 14.857880 5.844947 20.514493 0.000005 -0.000012 0.000001 df H 11.699301 6.504596 21.571084 0.000010 -0.000012 -0.000010 df H 14.101522 8.900199 21.775686 0.000017 -0.000005 0.000015 df H 3.767814 21.953948 20.152312 0.000003 0.000018 0.000006 df H 4.539742 19.909584 17.548324 0.000005 0.000033 0.000018 df H 2.225624 22.371125 17.161195 0.000029 -0.000003 -0.000000 df H 4.627549 27.582744 8.283441 -0.000007 0.000011 0.000006 df H 6.293646 26.925274 5.403879 -0.000038 -0.000014 -0.000005 df H 8.002574 27.944539 8.165248 -0.000011 -0.000016 -0.000005 df H 13.212552 16.576899 5.430887 -0.000006 -0.000014 0.000011 df H 15.684640 16.986889 3.158266 -0.000016 -0.000010 0.000018 df H 12.478481 17.721262 2.306477 -0.000001 -0.000010 0.000010 df H 15.940475 25.279237 20.555052 -0.000037 -0.000006 0.000008 df H 17.318813 23.492692 23.075813 -0.000003 -0.000012 0.000033 df H 14.512761 25.319237 23.648572 0.000005 -0.000021 0.000023 df H 11.587713 28.129610 21.229270 -0.000014 -0.000018 -0.000010 df H 8.720369 29.058432 19.695528 0.000003 0.000011 0.000007 df H 10.867142 31.428527 20.855112 0.000034 -0.000014 0.000038 df H 20.514273 31.336451 22.828809 -0.000026 -0.000013 0.000034 df H 23.380780 29.640858 22.152735 -0.000005 0.000010 0.000024 df H 20.448575 27.974433 22.334573 -0.000027 0.000007 0.000026 df H 22.655070 31.910564 4.164837 -0.000048 -0.000016 0.000002 df H 22.437416 28.529502 4.272764 -0.000024 -0.000034 -0.000019 df H 25.276040 30.063514 5.273758 -0.000082 0.000025 0.000032 df H 11.231736 27.312278 3.854936 0.000008 -0.000002 0.000022 df H 14.538777 26.645083 3.743795 0.000007 0.000012 0.000003 df H 13.416666 29.743991 2.920565 0.000027 0.000002 0.000022 df H 21.851290 24.680232 2.391337 -0.000014 -0.000007 -0.000028 df H 20.243459 24.721362 5.405236 0.000027 -0.000006 -0.000027 df H 19.673313 22.215947 3.216017 -0.000019 0.000003 0.000048 df H 29.552343 30.037884 6.546819 -0.000039 -0.000025 -0.000014 df H 30.950460 30.870196 9.516313 -0.000002 -0.000024 -0.000024 df H 27.582690 30.514516 9.287622 -0.000009 -0.000016 -0.000023 df H 26.779191 30.548414 17.872974 -0.000015 -0.000002 0.000032 df H 30.121664 31.160833 18.006431 0.000034 -0.000017 0.000092 df H 28.459216 30.261830 20.816146 -0.000010 0.000029 0.000020 df H 22.394299 18.962576 24.664413 -0.000060 0.000021 0.000055 df H 25.304834 20.662928 24.917966 -0.000105 0.000032 0.000064 df H 24.809382 18.493296 22.332827 -0.000080 -0.000011 -0.000022 df H 31.286322 21.731229 21.499906 -0.000141 0.000122 0.000093 df H 32.409584 18.691291 22.517276 -0.000000 0.000102 -0.000014 df H 29.104007 19.433756 22.682799 -0.000154 0.000235 -0.000011 df H 24.706330 8.463676 21.778219 0.000170 -0.000258 0.000009 df H 26.476534 11.083586 22.988488 -0.000147 -0.000023 -0.000161 df H 28.028622 8.130147 22.418423 -0.000042 -0.000173 -0.000027 df H 26.051313 7.278065 5.600178 0.000086 -0.000034 0.000013 df H 28.965975 8.725761 4.620327 0.000018 0.000002 -0.000028 df H 26.087920 10.523714 4.640381 0.000087 0.000039 -0.000007 df H 31.164617 21.226080 5.533633 -0.000033 0.000001 0.000020 df H 28.897554 18.836043 4.750397 -0.000059 -0.000016 -0.000026 df H 32.222322 18.153940 4.536586 0.000007 0.000009 0.000003 df H 23.964331 14.893749 5.735651 -0.000029 0.000035 0.000007 df H 22.480702 16.740366 3.322983 -0.000008 -0.000011 -0.000038 df H 23.475348 13.570593 2.632292 -0.000016 -0.000007 0.000020 df H 16.356313 4.804448 8.227633 0.000015 0.000008 0.000038 df H 18.266713 1.995285 8.265324 0.000030 0.000013 0.000007 df H 18.106695 3.886665 5.458941 -0.000002 0.000004 0.000028 df H 25.096562 5.490210 17.443908 0.000082 0.000040 -0.000032 df H 24.057241 2.272356 17.127927 0.000034 0.000038 0.000008 df H 23.841656 3.820131 20.134328 0.000026 -0.000045 0.000005 df H 23.076387 14.056677 22.184520 -0.000035 0.000045 -0.000029 df H 21.813812 11.983984 24.577048 -0.000063 0.000009 0.000022 df H 20.824903 15.213026 24.448443 -0.000031 -0.000031 0.000103 df binding energy -20.8202153Ha -566.54713eV -13065.143kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1248325Ha Electrostatic = 5.0610359Ha Exchange-correlation = 7.3385633Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009043Ha ===================== Total DFT-D energy = -18979.0026254Ha Total Energy Binding E Time Iter Ef -18979.002625Ha -20.8202153Ha 66.3m 14 Df binding energy extrapolated to T=0K -20.8202153 Ha -566.54713 eV Evaluating last optimization step: Predicted energy change = -0.263E-04 Ha Actual energy change = -0.348E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.246034 10.392008 9.422107 2 S 7.205457 11.308630 11.398418 3 Au 8.895018 11.072842 4.618388 4 S 7.604319 11.128263 2.535783 5 Au 9.600161 12.825448 6.935427 6 Au 11.630249 14.070983 8.543592 7 Au 7.338359 13.516354 5.355903 8 Au 7.720032 8.229329 6.932435 9 Au 5.578618 9.433940 8.408497 10 Au 8.236681 5.859634 5.417636 11 Au 12.319916 11.831308 7.128978 12 Au 14.119689 10.523138 8.677407 13 Au 11.830630 14.071755 5.682359 14 Au 14.404213 10.462999 5.835016 15 Au 7.204340 11.101286 6.877096 16 S 4.055074 8.248018 9.839168 17 S 16.359229 9.623520 4.709844 18 Au 12.595981 8.696626 7.105030 19 Au 10.984123 10.922473 9.519477 20 S 11.901885 11.890784 11.544043 21 Au 11.643654 10.416965 4.785011 22 S 12.545334 11.446169 2.759754 23 Au 12.551700 6.298972 8.580696 24 S 11.662191 16.151955 4.474937 25 S 11.083111 16.082549 9.728720 26 Au 10.424192 6.808304 6.910120 27 S 14.460359 5.441972 9.779102 28 Au 12.814323 6.234095 5.731176 29 S 14.734019 5.206255 4.705854 30 S 16.175009 9.812560 9.714667 31 Au 8.308904 5.765101 8.251920 32 S 6.618962 4.360576 9.232632 33 S 6.714908 4.710199 3.945370 34 S 7.050027 15.448961 3.939333 35 Au 9.972326 8.243212 9.372812 36 S 9.906272 6.747936 11.278666 37 Au 9.690497 8.366911 4.670671 38 S 10.352178 7.221955 2.615494 39 Au 7.081934 13.491620 8.149289 40 Au 5.535469 9.428330 5.564307 41 S 3.694895 8.251279 4.546527 42 S 6.471893 15.694845 8.932684 43 Au 5.365027 6.322297 9.523656 44 Au 5.214456 6.495530 4.226328 45 Au 8.776784 15.858835 9.362334 46 Au 9.355155 15.786703 4.245847 47 Au 15.274154 7.651089 9.829718 48 Au 15.510745 7.433573 4.679833 49 Au 10.718718 5.205559 3.768991 50 S 11.065351 3.006276 4.530817 51 Au 10.902769 3.044159 6.859467 52 Au 10.523973 4.804032 10.114949 53 S 10.833929 2.671901 9.169088 54 Au 13.973943 12.854058 3.992649 55 S 15.797490 14.003552 4.948113 56 Au 15.469329 13.957483 7.268990 57 Au 13.675976 12.935864 10.424512 58 S 15.531059 14.118918 9.604487 59 Au 5.622131 11.746936 3.644373 60 S 3.514357 12.440091 4.440960 61 Au 3.643802 12.507740 6.778029 62 Au 5.379596 12.016724 10.101826 63 S 3.393819 12.777921 9.086837 64 Au 10.018621 9.923826 7.073856 65 C 3.347497 8.906889 2.866590 66 C 7.343807 4.944790 2.233396 67 C 4.431620 8.740879 11.569127 68 C 7.085945 3.863532 10.939157 69 C 2.115191 11.553122 9.575324 70 C 3.380968 14.206028 3.954962 71 C 7.341704 9.382622 2.032518 72 C 8.221276 12.788834 11.778862 73 C 5.668848 15.634346 10.583786 74 C 11.295183 15.745147 11.523271 75 C 12.283105 15.982726 2.752573 76 C 6.946400 14.870231 2.196863 77 C 11.167212 12.450554 2.087959 78 C 15.563714 15.781365 4.553267 79 C 15.118830 15.880246 9.927812 80 C 12.657392 10.514653 12.486792 81 C 16.323546 10.428696 11.434100 82 C 14.047325 4.986228 11.515210 83 C 14.371050 4.778901 2.956925 84 C 16.277745 10.156324 2.952602 85 C 12.015504 7.847026 2.164585 86 C 9.577095 2.077983 3.985594 87 C 12.551102 2.159736 9.568062 88 C 11.331023 7.186454 12.339196 89 H 2.701837 8.182885 2.353050 90 H 4.266719 9.067552 2.293969 91 H 2.821806 9.860987 2.994360 92 H 6.552560 4.629103 1.541608 93 H 8.228855 4.308038 2.107785 94 H 7.620491 5.987175 2.043391 95 H 5.510255 8.754599 11.757264 96 H 3.941346 8.020338 12.236425 97 H 4.018184 9.745226 11.728781 98 H 7.862452 3.093013 10.855802 99 H 6.191003 3.442084 11.414926 100 H 7.462204 4.709783 11.523197 101 H 1.993841 11.617529 10.664144 102 H 2.402328 10.535698 9.286173 103 H 1.177749 11.838290 9.081313 104 H 2.448793 14.596160 4.383408 105 H 3.330454 14.248241 2.859610 106 H 4.234780 14.787613 4.320863 107 H 6.991781 8.772117 2.873902 108 H 8.299954 8.989075 1.671283 109 H 6.603328 9.377688 1.220535 110 H 8.435336 13.377196 10.877265 111 H 9.164721 12.431797 12.211194 112 H 7.679823 13.398363 12.514286 113 H 6.131954 14.885549 11.234046 114 H 4.614621 15.377060 10.422425 115 H 5.750644 16.631260 11.036050 116 H 10.855686 16.582536 12.080486 117 H 12.372576 15.685266 11.722723 118 H 10.820920 14.803432 11.818947 119 H 11.988547 16.886343 2.203937 120 H 11.873369 15.097162 2.261049 121 H 13.375504 15.908926 2.790753 122 H 5.943579 14.453035 2.039944 123 H 7.693589 14.099971 1.981131 124 H 7.099794 15.739842 1.545497 125 H 11.563205 13.060216 1.265441 126 H 10.712377 13.081981 2.860328 127 H 10.410669 11.756173 1.701843 128 H 15.638426 15.895364 3.464427 129 H 16.378278 16.335804 5.035816 130 H 14.596131 16.147586 4.914798 131 H 14.170937 16.165525 9.457971 132 H 15.939698 16.489602 9.528593 133 H 15.059969 16.013871 11.015430 134 H 11.850553 10.034563 13.051845 135 H 13.390741 10.934351 13.186020 136 H 13.128559 9.786231 11.818023 137 H 16.556008 11.499671 11.377260 138 H 17.150413 9.891005 11.915629 139 H 15.401177 10.283901 12.003220 140 H 13.074027 4.478784 11.524537 141 H 14.010779 5.865181 12.164984 142 H 14.832108 4.302289 11.863319 143 H 13.785761 3.851386 2.963486 144 H 15.328134 4.617474 2.444972 145 H 13.805133 5.568909 2.455584 146 H 16.491605 11.232358 2.928272 147 H 15.291927 9.967605 2.513802 148 H 17.051318 9.606652 2.400658 149 H 12.681378 7.881433 3.035176 150 H 11.896275 8.858620 1.758447 151 H 12.422619 7.181248 1.392949 152 H 8.655388 2.542405 4.353876 153 H 9.666328 1.055859 4.373821 154 H 9.581650 2.056734 2.888747 155 H 13.280529 2.905294 9.230919 156 H 12.730544 1.202479 9.063709 157 H 12.616461 2.021526 10.654628 158 H 12.211498 7.438473 11.739543 159 H 11.543372 6.341651 13.005614 160 H 11.020064 8.050387 12.937559 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.298E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.184158 Norm of Displacement of Cartesian Coordinates: 0.257658 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 149 -18979.0026254 -0.0000348 0.000451 0.056639 Step 149 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.348137E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.450654E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.566388E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601390Ha -20.4189796Ha 1.49E-02 66.3m 1 Ef -18978.594586Ha -20.4121762Ha 1.16E-02 66.3m 2 Ef -18978.602558Ha -20.4201478Ha 2.53E-03 66.4m 3 Ef -18978.601855Ha -20.4194449Ha 1.23E-03 66.4m 4 Ef -18978.601749Ha -20.4193385Ha 8.54E-04 66.4m 5 Ef -18978.601708Ha -20.4192983Ha 5.83E-04 66.4m 6 Ef -18978.601704Ha -20.4192943Ha 8.98E-05 66.4m 7 Ef -18978.601724Ha -20.4193137Ha 3.93E-05 66.5m 8 Ef -18978.601728Ha -20.4193178Ha 1.80E-05 66.5m 9 Ef -18978.601729Ha -20.4193191Ha 1.09E-05 66.5m 10 Ef -18978.601731Ha -20.4193207Ha 5.22E-06 66.5m 11 Ef -18978.601732Ha -20.4193218Ha 2.11E-06 66.5m 12 Ef -18978.601732Ha -20.4193223Ha 9.34E-07 66.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17148Ha -4.666eV Energy of Lowest Unoccupied Molecular Orbital: -0.12075Ha -3.286eV 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 15.587917 19.647810 17.805891 0.000159 -0.000529 0.000855 df S 13.621131 21.382334 21.536910 -0.000056 0.000202 -0.000557 df Au 16.809952 20.927986 8.727077 -0.000268 0.000257 0.000409 df S 14.370280 21.027994 4.790026 0.000165 -0.000052 -0.000246 df Au 18.139833 24.237122 13.105606 0.000263 0.000192 -0.000430 df Au 21.970392 26.580333 16.149993 0.002744 0.001750 0.002554 df Au 13.870784 25.551828 10.117679 -0.000166 0.003173 0.000313 df Au 14.587928 15.557117 13.099100 -0.000027 0.000555 0.000685 df Au 10.541910 17.833965 15.885808 -0.003061 -0.001980 -0.000075 df Au 15.553816 11.073447 10.234509 -0.002992 -0.002091 -0.000316 df Au 23.277227 22.353373 13.474308 -0.001577 0.000505 -0.000550 df Au 26.672436 19.878833 16.404728 -0.000902 0.000542 -0.000383 df Au 22.359741 26.587961 10.740397 0.000510 -0.002943 0.000599 df Au 27.221278 19.770249 11.033851 0.000483 -0.000488 0.000296 df Au 13.614466 20.982114 12.990508 -0.000473 -0.001201 0.001040 df S 7.675590 15.588887 18.602719 0.000140 -0.000128 0.000245 df S 30.926259 18.184292 8.929643 0.000210 0.000022 -0.000172 df Au 23.799348 16.428201 13.421571 -0.000695 -0.001544 0.001100 df Au 20.763942 20.626619 17.999034 -0.002948 0.002137 -0.000191 df S 22.504557 22.452365 21.826109 0.001417 -0.000433 -0.000083 df Au 22.003968 19.679372 9.045082 0.000191 0.000459 0.000221 df S 23.720184 21.617192 5.219879 0.000193 -0.000122 -0.000082 df Au 23.705809 11.900784 16.219085 0.000915 -0.000110 0.000263 df S 22.044432 30.515297 8.454137 -0.000176 -0.000536 -0.000279 df S 20.944450 30.385598 18.387773 -0.001901 0.000337 -0.001624 df Au 19.693143 12.863189 13.055918 -0.000417 0.000130 0.000145 df S 27.308253 10.287462 18.498162 -0.000237 -0.000232 0.000288 df Au 24.210564 11.775562 10.833013 -0.000991 0.000759 0.000072 df S 27.839779 9.842242 8.888676 0.000337 -0.000443 -0.000479 df S 30.567320 18.540850 18.347293 0.000094 0.000617 0.000772 df Au 15.694998 10.893330 15.589944 0.003031 0.002081 0.000271 df S 12.497504 8.234253 17.429556 0.000157 0.000112 0.000157 df S 12.686635 8.897633 7.444353 0.000182 0.000199 0.000392 df S 13.323355 29.203836 7.441819 -0.000043 -0.000063 -0.000036 df Au 18.831076 15.570599 17.708173 -0.002392 0.001044 0.000505 df S 18.694334 12.744998 21.309292 0.001811 -0.000614 -0.000416 df Au 18.302149 15.812543 8.828250 -0.000221 -0.000231 -0.000055 df S 19.552160 13.644063 4.945956 -0.000008 0.000284 0.000063 df Au 13.374816 25.499088 15.391478 0.000328 -0.002928 0.000024 df Au 10.457006 17.822721 10.513011 0.003168 0.002670 -0.000154 df S 6.985628 15.587792 8.591650 -0.000087 -0.000418 -0.000461 df S 12.231016 29.663488 16.877871 -0.000286 -0.000236 -0.000048 df Au 10.139276 11.945703 17.993227 -0.000114 -0.000021 -0.000367 df Au 9.855637 12.274358 7.977286 -0.000208 -0.000077 -0.000215 df Au 16.586996 29.969962 17.690019 0.000249 0.000268 0.000314 df Au 17.682866 29.834330 8.018921 0.000009 0.000488 0.000010 df Au 28.850184 14.462708 18.575811 -0.000025 0.000051 -0.000299 df Au 29.313050 14.048352 8.853332 -0.000320 0.000265 0.000661 df Au 20.249663 9.835578 7.125002 -0.000024 -0.000215 0.000041 df S 20.907815 5.681073 8.564820 0.000170 0.000239 -0.000006 df Au 20.598154 5.753415 12.965509 0.000082 0.000008 -0.000108 df Au 19.871942 9.071440 19.114662 -0.000378 0.000285 -0.000172 df S 20.466887 5.042598 17.328977 0.000323 -0.000119 0.000367 df Au 26.414559 24.283839 7.549374 0.000056 -0.000014 0.000074 df S 29.857724 26.461147 9.354555 -0.000106 -0.000055 -0.000090 df Au 29.231623 26.379782 13.738799 0.000068 0.000143 0.000061 df Au 25.843756 24.442981 19.703118 0.000228 -0.000740 0.000233 df S 29.339893 26.691627 18.151359 -0.000281 0.000317 -0.000089 df Au 10.626912 22.201610 6.885835 -0.000020 -0.000198 -0.000041 df S 6.645747 23.515171 8.391064 0.000077 0.000072 0.000012 df Au 6.884805 23.641012 12.807291 -0.000057 0.000010 -0.000041 df Au 10.167501 22.715308 19.088243 0.000027 -0.000207 0.000089 df S 6.411611 24.149911 17.171310 0.000027 0.000179 0.000041 df Au 18.933128 18.753054 13.371608 0.004145 -0.000506 -0.004148 df C 6.315997 16.834260 5.424248 0.000114 -0.000317 0.000351 df C 13.880400 9.340538 4.211272 -0.000001 -0.000040 -0.000068 df C 8.401504 16.518407 21.869585 -0.000016 0.000023 0.000046 df C 13.376037 7.278048 20.650957 -0.000004 -0.000009 0.000019 df C 3.999061 21.833841 18.097773 -0.000045 -0.000065 0.000029 df C 6.392744 26.852203 7.473657 -0.000017 -0.000000 0.000020 df C 13.868600 17.729412 3.842247 -0.000041 0.000066 0.000033 df C 15.541009 24.180651 22.249421 -0.000004 -0.000003 -0.000039 df C 10.712963 29.549050 19.997337 -0.000011 -0.000028 -0.000005 df C 21.338270 29.745241 21.779844 0.000014 0.000015 -0.000111 df C 23.218485 30.191354 5.200016 0.000250 0.000126 -0.000048 df C 13.123901 28.107485 4.150089 -0.000106 -0.000043 -0.000029 df C 21.117730 23.514904 3.945790 -0.000062 -0.000006 -0.000023 df C 29.416767 29.819048 8.602406 0.000020 0.000121 0.000043 df C 28.548598 30.018338 18.755073 -0.000098 -0.000140 -0.000127 df C 23.944037 19.849914 23.595519 0.000235 -0.000089 0.000051 df C 30.868265 19.718268 21.589931 0.000284 -0.000317 -0.000828 df C 26.527004 9.434304 21.778540 0.000128 -0.000383 -0.000285 df C 27.151993 9.045109 5.581612 -0.000234 0.000038 -0.000034 df C 30.807813 19.202386 5.611587 0.000138 -0.000007 -0.000133 df C 22.691952 14.827515 4.085919 0.000025 -0.000004 -0.000061 df C 18.094260 3.926764 7.535362 -0.000141 -0.000214 -0.000121 df C 23.713335 4.082884 18.083698 -0.000351 -0.000011 -0.000040 df C 21.381189 13.577970 23.318437 0.000019 0.000012 0.000036 df H 5.096783 15.466048 4.452556 -0.000200 0.000137 0.000094 df H 8.048421 17.146935 4.337228 0.000019 0.000018 0.000001 df H 5.317183 18.632927 5.674737 0.000087 0.000063 -0.000016 df H 12.386864 8.744364 2.901791 -0.000004 0.000028 0.000005 df H 15.552778 8.136444 3.977084 0.000006 -0.000006 0.000019 df H 14.404619 11.310070 3.852719 0.000015 0.000004 0.000003 df H 10.441330 16.545516 22.216209 -0.000006 -0.000024 -0.000010 df H 7.481531 15.154975 23.133326 0.000007 -0.000015 0.000004 df H 7.619679 18.415411 22.175525 0.000007 -0.000015 -0.000000 df H 14.844209 5.823539 20.487867 0.000007 0.000005 -0.000006 df H 11.683831 6.476419 21.543639 0.000002 -0.000022 -0.000019 df H 14.084892 8.872054 21.763561 0.000020 -0.000000 0.000016 df H 3.772850 21.955368 20.155737 -0.000001 0.000012 0.000013 df H 4.541930 19.911344 17.551033 -0.000005 0.000024 0.000024 df H 2.225381 22.371282 17.167411 0.000011 -0.000001 0.000014 df H 4.632601 27.589389 8.286323 0.000002 0.000008 0.000022 df H 6.294177 26.932422 5.403888 -0.000041 -0.000018 -0.000003 df H 8.007344 27.951016 8.162914 -0.000001 -0.000016 -0.000017 df H 13.207622 16.577086 5.433376 -0.000005 -0.000027 0.000011 df H 15.677538 16.982726 3.157677 -0.000010 -0.000014 0.000003 df H 12.471465 17.720762 2.309366 -0.000008 -0.000014 0.000004 df H 15.943375 25.290129 20.543527 -0.000017 -0.000006 0.000007 df H 17.325026 23.506945 23.064907 0.000014 -0.000004 0.000014 df H 14.519831 25.334596 23.638891 0.000007 -0.000012 0.000012 df H 11.588045 28.134744 21.226988 -0.000018 -0.000014 -0.000011 df H 8.720928 29.062335 19.692040 -0.000000 0.000022 0.000008 df H 10.866218 31.433411 20.851230 0.000013 -0.000007 0.000025 df H 20.511538 31.329678 22.832721 -0.000038 -0.000021 0.000036 df H 23.373292 29.624371 22.159362 0.000001 -0.000005 0.000017 df H 20.435722 27.968097 22.336071 -0.000015 0.000002 0.000024 df H 22.666224 31.899824 4.162452 -0.000051 -0.000016 0.000013 df H 22.440554 28.519223 4.271805 -0.000007 -0.000046 -0.000010 df H 25.282465 30.046443 5.272924 -0.000074 0.000011 0.000023 df H 11.230277 27.314473 3.856861 0.000012 0.000005 0.000007 df H 14.538742 26.655149 3.741093 0.000017 0.000031 0.000003 df H 13.407905 29.750460 2.917088 0.000007 0.000012 0.000000 df H 21.867565 24.667299 2.392385 -0.000033 0.000002 -0.000036 df H 20.256555 24.707808 5.404526 0.000047 -0.000020 -0.000017 df H 19.688865 22.202852 3.214122 -0.000030 0.000005 0.000035 df H 29.560534 30.031334 6.544586 -0.000022 -0.000011 -0.000025 df H 30.955114 30.868411 9.514100 0.000002 -0.000013 -0.000031 df H 27.587759 30.512795 9.282309 0.000005 -0.000017 -0.000025 df H 26.752913 30.547456 17.870296 0.000012 0.000007 -0.000001 df H 30.092471 31.173828 17.991418 0.000039 0.000009 0.000073 df H 28.443667 30.277505 20.809824 0.000052 0.000051 0.000012 df H 22.425626 18.939362 24.669491 -0.000090 -0.000039 0.000015 df H 25.337236 20.641312 24.910251 -0.000040 0.000026 0.000041 df H 24.828339 18.475874 22.324580 -0.000090 -0.000053 -0.000023 df H 31.316582 21.738679 21.467429 -0.000098 -0.000022 -0.000026 df H 32.430844 18.699566 22.497080 -0.000037 0.000059 0.000014 df H 29.130354 19.455464 22.676374 -0.000134 0.000092 0.000041 df H 24.689182 8.472683 21.797131 0.000055 -0.000005 -0.000007 df H 26.449969 11.099528 23.001101 -0.000181 0.000048 -0.000066 df H 28.015431 8.152761 22.443989 0.000031 0.000107 0.000007 df H 26.040418 7.295937 5.589624 0.000110 -0.000021 0.000022 df H 28.960080 8.736018 4.614523 0.000006 -0.000032 -0.000008 df H 26.088386 10.543898 4.637078 0.000086 0.000054 -0.000013 df H 31.221256 21.234203 5.576242 -0.000044 0.000018 0.000040 df H 28.952045 18.856098 4.762483 -0.000064 0.000003 -0.000041 df H 32.276062 18.160368 4.581272 0.000003 0.000013 0.000045 df H 23.952716 14.897088 5.728938 -0.000046 0.000049 0.000014 df H 22.462931 16.737465 3.315378 -0.000009 -0.000021 -0.000041 df H 23.459901 13.567757 2.628478 -0.000026 -0.000006 0.000022 df H 16.353253 4.804782 8.232793 0.000009 0.000022 0.000031 df H 18.263158 1.995088 8.268338 0.000025 0.000035 0.000012 df H 18.100959 3.887985 5.462579 -0.000032 0.000033 0.000017 df H 25.088772 5.495316 17.448043 0.000097 0.000012 -0.000068 df H 24.057361 2.275713 17.128786 0.000047 0.000043 -0.000031 df H 23.836623 3.819975 20.136758 0.000014 -0.000056 -0.000005 df H 23.048872 14.047897 22.188248 0.000004 -0.000015 -0.000018 df H 21.778369 11.985252 24.583784 -0.000015 -0.000011 -0.000030 df H 20.792743 15.215595 24.441441 -0.000008 -0.000027 0.000099 df binding energy -20.8202573Ha -566.54827eV -13065.170kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1178863Ha Electrostatic = 5.0538132Ha Exchange-correlation = 7.3388285Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009349Ha ===================== Total DFT-D energy = -18979.0026673Ha Total Energy Binding E Time Iter Ef -18979.002667Ha -20.8202573Ha 66.7m 14 Df binding energy extrapolated to T=0K -20.8202573 Ha -566.54827 eV Evaluating last optimization step: Predicted energy change = -0.298E-04 Ha Actual energy change = -0.420E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.248770 10.397173 9.422472 2 S 7.207992 11.315044 11.396842 3 Au 8.895443 11.074613 4.618170 4 S 7.604425 11.127535 2.534773 5 Au 9.599186 12.825733 6.935188 6 Au 11.626231 14.065706 8.546208 7 Au 7.340103 13.521445 5.354045 8 Au 7.719599 8.232472 6.931745 9 Au 5.578538 9.437328 8.406407 10 Au 8.230725 5.859816 5.415869 11 Au 12.317778 11.828895 7.130297 12 Au 14.114445 10.519425 8.681008 13 Au 11.832265 14.069743 5.683574 14 Au 14.404880 10.461965 5.838863 15 Au 7.204465 11.103257 6.874281 16 S 4.061747 8.249283 9.844135 17 S 16.365472 9.622713 4.725364 18 Au 12.594073 8.693430 7.102389 19 Au 10.987805 10.915137 9.524679 20 S 11.908899 11.881280 11.549880 21 Au 11.643999 10.413875 4.786451 22 S 12.552181 11.439325 2.762241 23 Au 12.544574 6.297624 8.582770 24 S 11.665411 16.148000 4.473737 25 S 11.083326 16.079366 9.730391 26 Au 10.421163 6.806906 6.908894 27 S 14.450905 5.443890 9.788806 28 Au 12.811679 6.231359 5.732583 29 S 14.732176 5.208290 4.703685 30 S 16.175529 9.811395 9.708969 31 Au 8.305435 5.764502 8.249843 32 S 6.613394 4.357379 9.223324 33 S 6.713478 4.708425 3.939382 34 S 7.050416 15.454005 3.938041 35 Au 9.964976 8.239606 9.370762 36 S 9.892615 6.744362 11.276392 37 Au 9.685080 8.367637 4.671709 38 S 10.346558 7.220127 2.617287 39 Au 7.077648 13.493536 8.144819 40 Au 5.533609 9.431378 5.563246 41 S 3.696635 8.248704 4.546505 42 S 6.472375 15.697242 8.931385 43 Au 5.365474 6.321394 9.521606 44 Au 5.215379 6.495311 4.221398 45 Au 8.777460 15.859421 9.361155 46 Au 9.357370 15.787647 4.243430 47 Au 15.266860 7.653335 9.829896 48 Au 15.511798 7.434068 4.684982 49 Au 10.715660 5.204764 3.770388 50 S 11.063939 3.006294 4.532308 51 Au 10.900074 3.044576 6.861052 52 Au 10.515779 4.800399 10.115044 53 S 10.830610 2.668428 9.170100 54 Au 13.977982 12.850454 3.994957 55 S 15.800027 14.002636 4.950218 56 Au 15.468709 13.959579 7.270260 57 Au 13.675927 12.934669 10.426441 58 S 15.526003 14.124601 9.605286 59 Au 5.623520 11.748586 3.643827 60 S 3.516778 12.443693 4.440360 61 Au 3.643282 12.510285 6.777326 62 Au 5.380410 12.020423 10.101063 63 S 3.392879 12.779583 9.086666 64 Au 10.018980 9.923689 7.075950 65 C 3.342281 8.908307 2.870389 66 C 7.345191 4.942800 2.228509 67 C 4.445884 8.741164 11.572886 68 C 7.078294 3.851377 10.928016 69 C 2.116212 11.553971 9.576929 70 C 3.382894 14.209574 3.954889 71 C 7.338947 9.382001 2.033230 72 C 8.223948 12.795850 11.773887 73 C 5.669056 15.636684 10.582135 74 C 11.291726 15.740504 11.525397 75 C 12.286693 15.976577 2.751730 76 C 6.944869 14.873841 2.196132 77 C 11.175022 12.443551 2.088022 78 C 15.566683 15.779561 4.552197 79 C 15.107268 15.885020 9.924757 80 C 12.670639 10.504122 12.486211 81 C 16.334782 10.434458 11.424900 82 C 14.037486 4.992419 11.524707 83 C 14.368216 4.786465 2.953662 84 C 16.302793 10.161465 2.969524 85 C 12.008064 7.846383 2.162175 86 C 9.575070 2.077954 3.987542 87 C 12.548557 2.160569 9.569481 88 C 11.314438 7.185152 12.339585 89 H 2.697101 8.184280 2.356191 90 H 4.259041 9.073767 2.295162 91 H 2.813732 9.860120 3.002942 92 H 6.554846 4.627318 1.535562 93 H 8.230176 4.305621 2.104582 94 H 7.622596 5.985031 2.038771 95 H 5.525314 8.755510 11.756311 96 H 3.959056 8.019667 12.241629 97 H 4.032161 9.745016 11.734782 98 H 7.855217 3.081684 10.841712 99 H 6.182817 3.427173 11.400403 100 H 7.453404 4.694889 11.516780 101 H 1.996506 11.618280 10.665957 102 H 2.403486 10.536630 9.287607 103 H 1.177621 11.838373 9.084603 104 H 2.451467 14.599676 4.384933 105 H 3.330735 14.252024 2.859614 106 H 4.237304 14.791040 4.319628 107 H 6.989173 8.772216 2.875219 108 H 8.296196 8.986872 1.670971 109 H 6.599615 9.377424 1.222064 110 H 8.436871 13.382960 10.871167 111 H 9.168009 12.439339 12.205423 112 H 7.683564 13.406491 12.509163 113 H 6.132129 14.888265 11.232838 114 H 4.614916 15.379125 10.420579 115 H 5.750155 16.633845 11.033996 116 H 10.854238 16.578952 12.082555 117 H 12.368613 15.676542 11.726229 118 H 10.814119 14.800079 11.819740 119 H 11.994449 16.880660 2.202675 120 H 11.875030 15.091723 2.260542 121 H 13.378904 15.899893 2.790311 122 H 5.942807 14.454196 2.040963 123 H 7.693571 14.105297 1.979701 124 H 7.095158 15.743265 1.543656 125 H 11.571817 13.053373 1.265996 126 H 10.719307 13.074809 2.859952 127 H 10.418899 11.749243 1.700840 128 H 15.642761 15.891898 3.463246 129 H 16.380741 16.334859 5.034645 130 H 14.598813 16.146676 4.911986 131 H 14.157032 16.165018 9.456553 132 H 15.924250 16.496479 9.520649 133 H 15.051740 16.022165 11.012085 134 H 11.867130 10.022279 13.054532 135 H 13.407888 10.922912 13.181937 136 H 13.138591 9.777012 11.813659 137 H 16.572022 11.503613 11.360074 138 H 17.161664 9.895384 11.904942 139 H 15.415119 10.295388 11.999821 140 H 13.064953 4.483551 11.534545 141 H 13.996721 5.873617 12.171658 142 H 14.825128 4.314255 11.876847 143 H 13.779996 3.860844 2.957901 144 H 15.325014 4.622902 2.441900 145 H 13.805379 5.579590 2.453836 146 H 16.521577 11.236656 2.950820 147 H 15.320762 9.978218 2.520197 148 H 17.079757 9.610053 2.424305 149 H 12.675231 7.883199 3.031624 150 H 11.886871 8.857085 1.754422 151 H 12.414445 7.179748 1.390931 152 H 8.653769 2.542581 4.356606 153 H 9.664447 1.055755 4.375416 154 H 9.578615 2.057433 2.890672 155 H 13.276406 2.907996 9.233107 156 H 12.730607 1.204256 9.064163 157 H 12.613798 2.021444 10.655914 158 H 12.196938 7.433827 11.741515 159 H 11.524616 6.342322 13.009178 160 H 11.003046 8.051746 12.933853 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.323E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.196589 Norm of Displacement of Cartesian Coordinates: 0.264811 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 150 -18979.0026673 -0.0000420 0.000588 0.053123 Step 150 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.419533E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.587907E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.531228E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601388Ha -20.4189779Ha 1.49E-02 66.7m 1 Ef -18978.594605Ha -20.4121948Ha 1.16E-02 66.8m 2 Ef -18978.602577Ha -20.4201671Ha 2.53E-03 66.8m 3 Ef -18978.601875Ha -20.4194654Ha 1.23E-03 66.8m 4 Ef -18978.601768Ha -20.4193584Ha 8.53E-04 66.8m 5 Ef -18978.601728Ha -20.4193183Ha 5.83E-04 66.8m 6 Ef -18978.601724Ha -20.4193142Ha 8.98E-05 66.9m 7 Ef -18978.601744Ha -20.4193335Ha 3.93E-05 66.9m 8 Ef -18978.601748Ha -20.4193376Ha 1.80E-05 66.9m 9 Ef -18978.601749Ha -20.4193389Ha 1.09E-05 66.9m 10 Ef -18978.601751Ha -20.4193406Ha 4.91E-06 66.9m 11 Ef -18978.601752Ha -20.4193417Ha 2.05E-06 67.0m 12 Ef -18978.601752Ha -20.4193422Ha 9.11E-07 67.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17144Ha -4.665eV Energy of Lowest Unoccupied Molecular Orbital: -0.12075Ha -3.286eV 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 15.593435 19.657729 17.805962 0.000245 -0.000527 0.001015 df S 13.625966 21.394878 21.534093 -0.000035 0.000185 -0.000537 df Au 16.810633 20.930493 8.726704 -0.000349 0.000220 0.000491 df S 14.370349 21.027341 4.788502 0.000099 -0.000095 -0.000280 df Au 18.137199 24.236760 13.106117 0.000315 0.000215 -0.000306 df Au 21.961553 26.569847 16.156305 0.002571 0.001651 0.002537 df Au 13.873558 25.560794 10.113288 -0.000209 0.003303 0.000304 df Au 14.586900 15.562061 13.097192 0.000020 0.000790 0.000731 df Au 10.542346 17.839027 15.881461 -0.003032 -0.001963 -0.000257 df Au 15.541031 11.072018 10.230821 -0.002981 -0.002155 -0.000295 df Au 23.272720 22.348214 13.477020 -0.001560 0.000570 -0.000539 df Au 26.662251 19.870591 16.412355 -0.000894 0.000524 -0.000211 df Au 22.362105 26.584112 10.743780 0.000483 -0.002846 0.000550 df Au 27.223029 19.767510 11.039097 0.000725 -0.000542 0.000074 df Au 13.614657 20.985316 12.984740 -0.000399 -0.001121 0.000885 df S 7.687863 15.591148 18.611646 0.000098 -0.000298 0.000291 df S 30.937521 18.183397 8.954810 0.000175 0.000158 -0.000226 df Au 23.795601 16.421526 13.415535 -0.000807 -0.001634 0.000945 df Au 20.772227 20.610380 18.009479 -0.003082 0.002182 -0.000103 df S 22.519673 22.430951 21.837321 0.001454 -0.000457 0.000011 df Au 22.003711 19.671971 9.047243 0.000140 0.000440 0.000188 df S 23.728035 21.606056 5.223929 0.000231 -0.000185 -0.000120 df Au 23.691716 11.897120 16.222403 0.000809 -0.000120 0.000170 df S 22.052737 30.509049 8.454819 -0.000005 -0.000586 -0.000276 df S 20.945584 30.379458 18.392126 -0.001913 0.000386 -0.001705 df Au 19.686993 12.859311 13.052787 -0.000303 0.000240 0.000254 df S 27.289582 10.291849 18.518340 -0.000277 -0.000405 0.000667 df Au 24.205064 11.768914 10.835209 -0.001084 0.000800 0.000103 df S 27.836873 9.847646 8.884479 0.000398 -0.000306 -0.000487 df S 30.568460 18.537065 18.336918 0.000163 0.000460 0.000585 df Au 15.686917 10.890417 15.583935 0.003070 0.002059 0.000298 df S 12.483915 8.226707 17.408243 0.000113 0.000214 0.000111 df S 12.681769 8.894088 7.430995 0.000079 0.000183 0.000269 df S 13.326650 29.213267 7.439512 -0.000211 -0.000063 0.000010 df Au 18.815660 15.562503 17.703862 -0.002268 0.001003 0.000427 df S 18.666510 12.737801 21.305274 0.001799 -0.000544 -0.000299 df Au 18.292413 15.812935 8.830688 -0.000265 -0.000156 0.000037 df S 19.542909 13.638685 4.950095 0.000059 0.000096 0.000100 df Au 13.366492 25.501707 15.382383 0.000296 -0.003115 -0.000171 df Au 10.453325 17.828081 10.510626 0.003103 0.002673 -0.000212 df S 6.988717 15.584538 8.591800 0.000137 -0.000593 -0.000524 df S 12.232924 29.667369 16.875096 -0.000308 -0.000187 0.000092 df Au 10.137887 11.942794 17.987515 -0.000128 -0.000029 -0.000390 df Au 9.855887 12.274341 7.967668 -0.000319 0.000099 -0.000161 df Au 16.588794 29.971154 17.687685 0.000324 0.000284 0.000273 df Au 17.689116 29.835362 8.019385 0.000099 0.000475 -0.000004 df Au 28.837627 14.466004 18.577863 -0.000101 0.000154 -0.000422 df Au 29.313493 14.050631 8.859620 -0.000456 0.000013 0.000656 df Au 20.243714 9.832559 7.128852 -0.000066 -0.000176 -0.000002 df S 20.903534 5.679199 8.569093 0.000223 0.000267 -0.000014 df Au 20.591375 5.752673 12.969980 0.000052 0.000147 -0.000050 df Au 19.855039 9.063537 19.115439 -0.000312 0.000169 -0.000224 df S 20.458989 5.034862 17.332127 0.000320 -0.000296 0.000289 df Au 26.418738 24.276280 7.553927 0.000020 0.000033 0.000095 df S 29.860998 26.455623 9.358965 -0.000060 0.000020 -0.000002 df Au 29.227610 26.380653 13.741208 0.000059 0.000151 -0.000001 df Au 25.844922 24.440273 19.707646 0.000296 -0.000679 0.000221 df S 29.330488 26.702498 18.152529 -0.000244 0.000288 -0.000159 df Au 10.629160 22.205219 6.884876 -0.000048 -0.000235 -0.000013 df S 6.649761 23.522137 8.389317 0.000205 0.000123 0.000025 df Au 6.884014 23.645361 12.805225 -0.000071 0.000016 -0.000188 df Au 10.169332 22.722198 19.085976 0.000082 -0.000208 0.000097 df S 6.410091 24.152570 17.170126 -0.000124 0.000141 0.000079 df Au 18.933642 18.751947 13.375685 0.004142 -0.000627 -0.004147 df C 6.307493 16.837188 5.429847 0.000153 -0.000190 0.000470 df C 13.881387 9.338167 4.200546 0.000018 -0.000042 -0.000050 df C 8.429653 16.518122 21.875997 -0.000006 0.000062 0.000154 df C 13.358886 7.252638 20.625721 0.000014 -0.000050 0.000063 df C 4.000996 21.835755 18.100392 0.000064 0.000045 -0.000003 df C 6.396652 26.859241 7.473398 -0.000069 -0.000035 0.000016 df C 13.864995 17.728933 3.843004 -0.000052 0.000097 0.000078 df C 15.546972 24.193952 22.239367 -0.000087 -0.000039 -0.000037 df C 10.714270 29.553161 19.993837 0.000037 -0.000038 -0.000022 df C 21.332090 29.736877 21.785338 -0.000018 0.000027 0.000021 df C 23.222826 30.179944 5.199963 0.000124 0.000122 -0.000026 df C 13.126906 28.113792 4.148869 -0.000082 -0.000077 0.000026 df C 21.127731 23.505221 3.947520 -0.000020 0.000000 0.000030 df C 29.422525 29.811890 8.600986 -0.000041 -0.000011 0.000054 df C 28.526124 30.027619 18.748272 -0.000176 -0.000151 -0.000007 df C 23.975181 19.828314 23.592681 0.000063 0.000019 0.000071 df C 30.889146 19.725680 21.575631 0.000096 0.000198 -0.000538 df C 26.509783 9.455673 21.801652 0.000323 -0.000866 -0.000608 df C 27.147938 9.059139 5.575717 -0.000159 0.000072 -0.000041 df C 30.851056 19.214501 5.640685 0.000132 -0.000041 -0.000050 df C 22.680216 14.824028 4.084918 0.000009 -0.000007 -0.000074 df C 18.089244 3.926540 7.537967 -0.000141 -0.000240 -0.000102 df C 23.707616 4.086544 18.090930 -0.000343 0.000111 0.000027 df C 21.348909 13.578683 23.316269 -0.000120 0.000011 0.000032 df H 5.092884 15.466185 4.456070 -0.000169 0.000105 0.000048 df H 8.036066 17.159688 4.339578 -0.000009 -0.000030 -0.000005 df H 5.300674 18.630269 5.687321 0.000034 0.000008 -0.000009 df H 12.389764 8.742935 2.888356 -0.000015 0.000029 -0.000001 df H 15.553615 8.133345 3.968962 -0.000001 -0.000011 0.000022 df H 14.407008 11.307563 3.843475 0.000016 -0.000005 0.000004 df H 10.471045 16.545698 22.213290 -0.000002 -0.000023 -0.000016 df H 7.515970 15.153200 23.142600 0.000008 -0.000023 -0.000016 df H 7.648117 18.414469 22.186563 0.000006 -0.000023 -0.000012 df H 14.827663 5.799569 20.456628 0.000014 0.000017 -0.000014 df H 11.665798 6.446036 21.512402 -0.000007 -0.000030 -0.000021 df H 14.065922 8.841246 21.747175 0.000019 0.000003 0.000011 df H 3.778317 21.957241 20.158785 -0.000005 0.000006 0.000020 df H 4.543447 19.913167 17.553380 -0.000014 0.000003 0.000029 df H 2.225058 22.372189 17.173597 -0.000014 0.000005 0.000027 df H 4.637844 27.596426 8.288810 0.000016 -0.000005 0.000041 df H 6.295596 26.940353 5.403783 -0.000039 -0.000019 0.000003 df H 8.012389 27.957463 8.161078 0.000014 -0.000011 -0.000023 df H 13.204852 16.577323 5.434995 -0.000001 -0.000033 0.000009 df H 15.672547 16.980585 3.156383 0.000001 -0.000015 -0.000014 df H 12.466145 17.720694 2.311596 -0.000015 -0.000014 -0.000002 df H 15.947704 25.300353 20.530990 0.000013 -0.000002 0.000002 df H 17.331960 23.520789 23.053383 0.000032 0.000007 -0.000017 df H 14.528312 25.350892 23.628156 0.000009 0.000004 -0.000005 df H 11.589714 28.140294 21.224873 -0.000020 -0.000012 -0.000007 df H 8.722601 29.065021 19.688137 -0.000007 0.000025 0.000007 df H 10.865363 31.438351 20.846268 -0.000009 0.000000 0.000006 df H 20.509998 31.324129 22.837451 -0.000040 -0.000021 0.000023 df H 23.366107 29.607596 22.167217 0.000005 -0.000017 0.000002 df H 20.422606 27.962602 22.339239 0.000007 -0.000008 0.000012 df H 22.675472 31.889882 4.162263 -0.000041 -0.000012 0.000017 df H 22.438367 28.510101 4.273335 0.000016 -0.000038 0.000007 df H 25.286542 30.027555 5.270577 -0.000034 0.000003 0.000003 df H 11.234905 27.316193 3.857366 0.000011 0.000009 -0.000011 df H 14.544703 26.664357 3.740082 0.000018 0.000043 0.000002 df H 13.406091 29.756106 2.913667 -0.000019 0.000017 -0.000022 df H 21.879762 24.658988 2.396195 -0.000043 0.000006 -0.000036 df H 20.264883 24.696893 5.406264 0.000051 -0.000016 -0.000006 df H 19.699517 22.194317 3.212363 -0.000041 0.000006 0.000024 df H 29.569505 30.021370 6.543056 0.000005 0.000011 -0.000027 df H 30.960143 30.862207 9.512987 0.000009 0.000003 -0.000028 df H 27.593253 30.508325 9.277374 0.000023 -0.000008 -0.000015 df H 26.724904 30.545109 17.867953 0.000036 0.000020 -0.000044 df H 30.060892 31.187395 17.972598 0.000035 0.000031 0.000028 df H 28.428970 30.294148 20.802353 0.000087 0.000051 -0.000006 df H 22.465702 18.911955 24.673975 -0.000077 -0.000085 -0.000058 df H 25.376034 20.619546 24.899490 0.000050 0.000007 -0.000006 df H 24.854981 18.458617 22.313767 -0.000051 -0.000070 -0.000014 df H 31.346972 21.742562 21.440235 -0.000007 -0.000169 -0.000140 df H 32.451925 18.702879 22.478161 -0.000052 -0.000009 0.000045 df H 29.156810 19.471294 22.672445 -0.000043 -0.000090 0.000096 df H 24.671860 8.494338 21.825818 -0.000082 0.000257 -0.000018 df H 26.430058 11.127530 23.015825 -0.000168 0.000107 0.000072 df H 28.002383 8.184026 22.475520 0.000111 0.000390 0.000040 df H 26.031194 7.313253 5.579761 0.000084 0.000003 0.000020 df H 28.955570 8.746874 4.608970 -0.000007 -0.000050 0.000014 df H 26.088708 10.562488 4.633581 0.000056 0.000047 -0.000017 df H 31.274379 21.244506 5.615966 -0.000045 0.000036 0.000043 df H 29.001625 18.879345 4.774186 -0.000030 0.000027 -0.000033 df H 32.323830 18.169382 4.620288 -0.000001 0.000024 0.000077 df H 23.942581 14.896834 5.726522 -0.000049 0.000058 0.000019 df H 22.448538 16.732846 3.312404 -0.000009 -0.000027 -0.000039 df H 23.447762 13.563449 2.627990 -0.000019 -0.000007 0.000024 df H 16.348445 4.805218 8.235099 0.000000 0.000026 0.000013 df H 18.256661 1.994252 8.269541 0.000011 0.000045 0.000005 df H 18.096320 3.889635 5.465100 -0.000049 0.000058 -0.000003 df H 25.078718 5.503699 17.457155 0.000067 -0.000025 -0.000069 df H 24.058783 2.280628 17.135935 0.000039 0.000026 -0.000071 df H 23.828863 3.823862 20.144086 -0.000005 -0.000057 -0.000017 df H 23.019248 14.042037 22.187272 0.000045 -0.000064 0.000004 df H 21.744342 11.991921 24.589685 0.000058 -0.000031 -0.000082 df H 20.759421 15.222802 24.429028 0.000018 -0.000029 0.000068 df binding energy -20.8203056Ha -566.54958eV -13065.200kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1151478Ha Electrostatic = 5.0509107Ha Exchange-correlation = 7.3389727Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009634Ha ===================== Total DFT-D energy = -18979.0027156Ha Total Energy Binding E Time Iter Ef -18979.002716Ha -20.8203056Ha 67.1m 14 Df binding energy extrapolated to T=0K -20.8203056 Ha -566.54958 eV Evaluating last optimization step: Predicted energy change = -0.323E-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 8.251691 10.402422 9.422509 2 S 7.210551 11.321682 11.395351 3 Au 8.895804 11.075940 4.617973 4 S 7.604461 11.127190 2.533966 5 Au 9.597792 12.825541 6.935458 6 Au 11.621553 14.060158 8.549549 7 Au 7.341571 13.526190 5.351722 8 Au 7.719055 8.235088 6.930736 9 Au 5.578769 9.440007 8.404107 10 Au 8.223959 5.859059 5.413918 11 Au 12.315393 11.826165 7.131732 12 Au 14.109055 10.515064 8.685044 13 Au 11.833517 14.067706 5.685363 14 Au 14.405807 10.460516 5.841639 15 Au 7.204566 11.104951 6.871228 16 S 4.068242 8.250480 9.848859 17 S 16.371431 9.622239 4.738681 18 Au 12.592090 8.689897 7.099195 19 Au 10.992189 10.906544 9.530206 20 S 11.916898 11.869948 11.555813 21 Au 11.643862 10.409958 4.787595 22 S 12.556336 11.433432 2.764384 23 Au 12.537116 6.295685 8.584526 24 S 11.669806 16.144693 4.474097 25 S 11.083926 16.076117 9.732694 26 Au 10.417908 6.804854 6.907238 27 S 14.441025 5.446212 9.799484 28 Au 12.808768 6.227841 5.733746 29 S 14.730639 5.211150 4.701464 30 S 16.176132 9.809392 9.703479 31 Au 8.301159 5.762960 8.246663 32 S 6.606203 4.353386 9.212045 33 S 6.710903 4.706549 3.932313 34 S 7.052160 15.458995 3.936820 35 Au 9.956819 8.235322 9.368480 36 S 9.877892 6.740554 11.274266 37 Au 9.679928 8.367845 4.672999 38 S 10.341662 7.217281 2.619478 39 Au 7.073243 13.494922 8.140006 40 Au 5.531662 9.434214 5.561984 41 S 3.698270 8.246982 4.546585 42 S 6.473385 15.699296 8.929916 43 Au 5.364739 6.319855 9.518583 44 Au 5.215511 6.495301 4.216308 45 Au 8.778412 15.860052 9.359920 46 Au 9.360677 15.788194 4.243676 47 Au 15.260215 7.655080 9.830982 48 Au 15.512033 7.435274 4.688309 49 Au 10.712512 5.203166 3.772426 50 S 11.061674 3.005303 4.534569 51 Au 10.896486 3.044183 6.863418 52 Au 10.506834 4.796217 10.115455 53 S 10.826431 2.664334 9.171766 54 Au 13.980194 12.846454 3.997366 55 S 15.801760 13.999713 4.952551 56 Au 15.466585 13.960041 7.271534 57 Au 13.676544 12.933235 10.428837 58 S 15.521026 14.130353 9.605905 59 Au 5.624709 11.750496 3.643320 60 S 3.518902 12.447379 4.439436 61 Au 3.642863 12.512586 6.776233 62 Au 5.381379 12.024069 10.099864 63 S 3.392074 12.780989 9.086039 64 Au 10.019252 9.923103 7.078107 65 C 3.337782 8.909856 2.873351 66 C 7.345713 4.941545 2.222833 67 C 4.460780 8.741014 11.576279 68 C 7.069218 3.837931 10.914662 69 C 2.117236 11.554984 9.578315 70 C 3.384963 14.213298 3.954752 71 C 7.337040 9.381747 2.033630 72 C 8.227103 12.802888 11.768566 73 C 5.669747 15.638859 10.580283 74 C 11.288456 15.736078 11.528304 75 C 12.288990 15.970539 2.751702 76 C 6.946459 14.877178 2.195487 77 C 11.180314 12.438428 2.088938 78 C 15.569730 15.775773 4.551446 79 C 15.095375 15.889932 9.921158 80 C 12.687119 10.492692 12.484709 81 C 16.345832 10.438380 11.417332 82 C 14.028373 5.003727 11.536938 83 C 14.366070 4.793890 2.950543 84 C 16.325676 10.167876 2.984922 85 C 12.001853 7.844538 2.161646 86 C 9.572416 2.077836 3.988920 87 C 12.545530 2.162506 9.573308 88 C 11.297356 7.185530 12.338438 89 H 2.695038 8.184353 2.358051 90 H 4.252503 9.080516 2.296406 91 H 2.804996 9.858714 3.009601 92 H 6.556381 4.626562 1.528452 93 H 8.230618 4.303981 2.100284 94 H 7.623860 5.983705 2.033880 95 H 5.541038 8.755607 11.754767 96 H 3.977280 8.018728 12.246536 97 H 4.047209 9.744517 11.740624 98 H 7.846461 3.069000 10.825181 99 H 6.173274 3.411095 11.383873 100 H 7.443365 4.678586 11.508110 101 H 1.999399 11.619272 10.667570 102 H 2.404288 10.537594 9.288848 103 H 1.177450 11.838852 9.087876 104 H 2.454241 14.603400 4.386249 105 H 3.331486 14.256221 2.859559 106 H 4.239974 14.794452 4.318657 107 H 6.987707 8.772342 2.876076 108 H 8.293555 8.985738 1.670286 109 H 6.596800 9.377388 1.223244 110 H 8.439161 13.388370 10.864532 111 H 9.171678 12.446666 12.199325 112 H 7.688052 13.415114 12.503482 113 H 6.133012 14.891202 11.231719 114 H 4.615802 15.380547 10.418513 115 H 5.749702 16.636459 11.031370 116 H 10.853423 16.576015 12.085059 117 H 12.364812 15.667665 11.730386 118 H 10.807178 14.797171 11.821416 119 H 11.999343 16.875399 2.202575 120 H 11.873873 15.086896 2.261351 121 H 13.381062 15.889898 2.789069 122 H 5.945256 14.455107 2.041230 123 H 7.696725 14.110170 1.979166 124 H 7.094198 15.746253 1.541846 125 H 11.578272 13.048974 1.268012 126 H 10.723714 13.069033 2.860872 127 H 10.424535 11.744727 1.699909 128 H 15.647508 15.886625 3.462436 129 H 16.383402 16.331577 5.034056 130 H 14.601721 16.144310 4.909375 131 H 14.142210 16.163776 9.455314 132 H 15.907539 16.503659 9.510689 133 H 15.043963 16.030973 11.008131 134 H 11.888338 10.007776 13.056905 135 H 13.428419 10.911394 13.176243 136 H 13.152689 9.767879 11.807937 137 H 16.588103 11.505668 11.345684 138 H 17.172819 9.897137 11.894931 139 H 15.429120 10.303765 11.997741 140 H 13.055786 4.495010 11.549725 141 H 13.986184 5.888435 12.179450 142 H 14.818223 4.330800 11.893533 143 H 13.775115 3.870007 2.952682 144 H 15.322628 4.628646 2.438962 145 H 13.805550 5.589428 2.451985 146 H 16.549689 11.242108 2.971841 147 H 15.346999 9.990519 2.526390 148 H 17.105034 9.614823 2.444951 149 H 12.669868 7.883065 3.030345 150 H 11.879254 8.854641 1.752849 151 H 12.408021 7.177468 1.390672 152 H 8.651225 2.542812 4.357827 153 H 9.661009 1.055313 4.376053 154 H 9.576160 2.058306 2.892007 155 H 13.271086 2.912432 9.237929 156 H 12.731359 1.206857 9.067946 157 H 12.609692 2.023501 10.659791 158 H 12.181261 7.430726 11.740998 159 H 11.506610 6.345851 13.012301 160 H 10.985412 8.055560 12.927285 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.377E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.222612 Norm of Displacement of Cartesian Coordinates: 0.286501 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 151 -18979.0027156 -0.0000483 0.000529 0.050851 Step 151 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.482929E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.529387E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.508511E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601355Ha -20.4189448Ha 1.49E-02 67.1m 1 Ef -18978.594627Ha -20.4122165Ha 1.16E-02 67.2m 2 Ef -18978.602601Ha -20.4201908Ha 2.53E-03 67.2m 3 Ef -18978.601900Ha -20.4194904Ha 1.23E-03 67.2m 4 Ef -18978.601793Ha -20.4193829Ha 8.52E-04 67.2m 5 Ef -18978.601753Ha -20.4193428Ha 5.81E-04 67.2m 6 Ef -18978.601749Ha -20.4193387Ha 8.99E-05 67.3m 7 Ef -18978.601768Ha -20.4193579Ha 3.95E-05 67.3m 8 Ef -18978.601772Ha -20.4193622Ha 1.83E-05 67.3m 9 Ef -18978.601774Ha -20.4193635Ha 1.10E-05 67.3m 10 Ef -18978.601775Ha -20.4193647Ha 6.45E-06 67.3m 11 Ef -18978.601776Ha -20.4193660Ha 2.31E-06 67.4m 12 Ef -18978.601777Ha -20.4193665Ha 9.73E-07 67.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17141Ha -4.664eV Energy of Lowest Unoccupied Molecular Orbital: -0.12077Ha -3.286eV 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 15.599815 19.668674 17.805273 0.000350 -0.000572 0.001100 df S 13.631699 21.409708 21.531376 -0.000065 0.000211 -0.000457 df Au 16.811681 20.932812 8.726318 -0.000402 0.000180 0.000554 df S 14.371258 21.029338 4.787254 0.000037 -0.000117 -0.000293 df Au 18.133336 24.235703 13.107725 0.000324 0.000230 -0.000155 df Au 21.950583 26.558815 16.164432 0.002345 0.001620 0.002560 df Au 13.875981 25.569611 10.107296 -0.000286 0.003464 0.000199 df Au 14.585964 15.566141 13.094662 0.000080 0.001014 0.000791 df Au 10.544139 17.843203 15.877169 -0.002995 -0.001965 -0.000416 df Au 15.526280 11.068597 10.227178 -0.002957 -0.002233 -0.000186 df Au 23.267298 22.342535 13.479951 -0.001564 0.000645 -0.000530 df Au 26.651246 19.861138 16.420559 -0.000877 0.000518 0.000019 df Au 22.363420 26.580237 10.748620 0.000468 -0.002751 0.000465 df Au 27.224734 19.764799 11.042585 0.001048 -0.000591 -0.000251 df Au 13.614928 20.988182 12.978343 -0.000311 -0.001022 0.000732 df S 7.701118 15.594187 18.620996 0.000048 -0.000426 0.000349 df S 30.948132 18.184276 8.976043 0.000112 0.000231 -0.000270 df Au 23.791732 16.414339 13.407668 -0.000925 -0.001703 0.000772 df Au 20.782560 20.590627 18.021079 -0.003207 0.002281 0.000012 df S 22.537265 22.403824 21.849737 0.001446 -0.000594 0.000116 df Au 22.002283 19.663048 9.048953 0.000030 0.000335 0.000134 df S 23.730211 21.597285 5.227427 0.000238 -0.000209 -0.000132 df Au 23.677441 11.892269 16.224078 0.000703 -0.000149 0.000064 df S 22.062348 30.503953 8.458504 0.000174 -0.000616 -0.000295 df S 20.947391 30.373138 18.398303 -0.001858 0.000432 -0.001769 df Au 19.680327 12.853963 13.048330 -0.000201 0.000364 0.000288 df S 27.270762 10.296993 18.538499 -0.000251 -0.000542 0.000794 df Au 24.199222 11.760783 10.836488 -0.001160 0.000820 0.000117 df S 27.834893 9.855568 8.879283 0.000450 -0.000101 -0.000455 df S 30.569953 18.531805 18.325375 0.000171 0.000149 0.000120 df Au 15.677316 10.885557 15.575701 0.003097 0.002042 0.000253 df S 12.466983 8.217454 17.382648 0.000060 0.000263 0.000060 df S 12.674833 8.889352 7.416351 -0.000029 0.000126 0.000096 df S 13.332465 29.222351 7.435517 -0.000319 -0.000076 0.000039 df Au 18.797816 15.553136 17.698993 -0.002105 0.000996 0.000395 df S 18.635154 12.730861 21.301683 0.001753 -0.000458 -0.000133 df Au 18.282822 15.812618 8.833747 -0.000246 -0.000047 0.000183 df S 19.534530 13.631501 4.955295 0.000096 -0.000111 0.000118 df Au 13.357497 25.503770 15.372437 0.000274 -0.003333 -0.000355 df Au 10.449864 17.833302 10.507648 0.002989 0.002647 -0.000307 df S 6.991972 15.583208 8.591852 0.000408 -0.000746 -0.000377 df S 12.235596 29.670957 16.871748 -0.000301 -0.000134 0.000232 df Au 10.134698 11.939009 17.980163 -0.000161 -0.000026 -0.000392 df Au 9.854592 12.273721 7.958712 -0.000439 0.000253 -0.000123 df Au 16.590803 29.972185 17.685764 0.000315 0.000290 0.000208 df Au 17.696825 29.835294 8.024361 0.000172 0.000429 0.000027 df Au 28.828054 14.467783 18.580810 -0.000142 0.000229 -0.000360 df Au 29.312926 14.055456 8.862175 -0.000617 -0.000224 0.000609 df Au 20.237234 9.827795 7.134328 -0.000098 -0.000095 -0.000060 df S 20.897090 5.674704 8.574797 0.000198 0.000214 -0.000036 df Au 20.583411 5.748675 12.976032 0.000030 0.000259 0.000025 df Au 19.837009 9.056193 19.116863 -0.000207 0.000006 -0.000283 df S 20.449797 5.027249 17.337235 0.000218 -0.000425 0.000165 df Au 26.419027 24.268046 7.558915 -0.000028 0.000056 0.000130 df S 29.862366 26.445896 9.364407 0.000006 0.000106 0.000098 df Au 29.220142 26.378329 13.744397 0.000008 0.000122 -0.000075 df Au 25.846627 24.435787 19.713238 0.000428 -0.000626 0.000191 df S 29.319817 26.713559 18.154215 -0.000202 0.000239 -0.000240 df Au 10.631384 22.210125 6.883848 -0.000075 -0.000209 0.000031 df S 6.653181 23.528724 8.387609 0.000290 0.000146 0.000048 df Au 6.883870 23.648664 12.803284 -0.000063 0.000021 -0.000299 df Au 10.171733 22.729919 19.083371 0.000106 -0.000197 0.000069 df S 6.408936 24.154728 17.168696 -0.000266 0.000083 0.000106 df Au 18.934207 18.750082 13.380160 0.004147 -0.000757 -0.004168 df C 6.302786 16.839404 5.432321 0.000116 0.000066 0.000489 df C 13.880509 9.336888 4.189036 0.000031 -0.000031 -0.000013 df C 8.461710 16.517545 21.882174 0.000018 0.000083 0.000217 df C 13.338684 7.224429 20.595622 0.000031 -0.000079 0.000078 df C 4.003014 21.837787 18.103374 0.000164 0.000156 -0.000033 df C 6.401457 26.866298 7.473890 -0.000102 -0.000073 0.000004 df C 13.864563 17.731178 3.842086 -0.000052 0.000102 0.000106 df C 15.555257 24.208766 22.228887 -0.000138 -0.000066 -0.000016 df C 10.715808 29.556911 19.989562 0.000079 -0.000035 -0.000035 df C 21.326408 29.728615 21.792690 -0.000052 0.000037 0.000172 df C 23.224992 30.168423 5.201895 -0.000062 0.000067 0.000014 df C 13.136171 28.119280 4.145980 -0.000035 -0.000090 0.000077 df C 21.132595 23.498873 3.949233 0.000015 0.000002 0.000062 df C 29.429410 29.800774 8.600220 -0.000097 -0.000160 0.000040 df C 28.500637 30.036979 18.741078 -0.000185 -0.000087 0.000137 df C 24.014091 19.804977 23.591665 -0.000147 0.000113 0.000062 df C 30.909867 19.727056 21.563447 -0.000182 0.000660 -0.000005 df C 26.490850 9.486440 21.827508 0.000424 -0.000992 -0.000768 df C 27.145443 9.073515 5.569254 -0.000005 0.000106 -0.000036 df C 30.889289 19.228654 5.666361 0.000080 -0.000054 0.000079 df C 22.670426 14.818291 4.087872 -0.000022 -0.000017 -0.000059 df C 18.082638 3.925287 7.539667 -0.000100 -0.000178 -0.000055 df C 23.700720 4.091403 18.103703 -0.000186 0.000215 0.000075 df C 21.312731 13.585734 23.312373 -0.000217 -0.000020 -0.000001 df H 5.095924 15.463208 4.455991 -0.000087 0.000030 -0.000018 df H 8.029199 17.170828 4.341302 -0.000042 -0.000112 -0.000042 df H 5.286790 18.626692 5.693249 -0.000006 -0.000037 -0.000003 df H 12.391151 8.742851 2.873627 -0.000022 0.000022 -0.000006 df H 15.552950 8.131997 3.959179 -0.000008 -0.000016 0.000012 df H 14.406957 11.306513 3.834622 0.000017 -0.000015 0.000007 df H 10.504836 16.544569 22.208980 -0.000001 -0.000021 -0.000019 df H 7.554440 15.151655 23.152268 0.000006 -0.000029 -0.000028 df H 7.681754 18.413641 22.198241 0.000003 -0.000027 -0.000019 df H 14.807773 5.772548 20.420235 0.000020 0.000023 -0.000012 df H 11.644804 6.413170 21.476682 -0.000010 -0.000033 -0.000012 df H 14.044293 8.807322 21.725951 0.000008 0.000004 0.000000 df H 3.784175 21.959694 20.162191 -0.000006 0.000006 0.000027 df H 4.544650 19.914919 17.556339 -0.000021 -0.000019 0.000031 df H 2.224910 22.373560 17.180201 -0.000038 0.000018 0.000040 df H 4.643999 27.604041 8.291584 0.000032 -0.000018 0.000057 df H 6.298650 26.948855 5.404428 -0.000038 -0.000016 0.000012 df H 8.018539 27.963150 8.160732 0.000028 -0.000002 -0.000025 df H 13.205722 16.579304 5.434366 0.000007 -0.000029 0.000004 df H 15.671458 16.982866 3.153525 0.000013 -0.000014 -0.000028 df H 12.464334 17.723215 2.311881 -0.000020 -0.000012 -0.000003 df H 15.954834 25.311575 20.517807 0.000043 0.000002 -0.000008 df H 17.340767 23.535065 23.041492 0.000040 0.000013 -0.000049 df H 14.539821 25.369393 23.616911 0.000013 0.000019 -0.000021 df H 11.591941 28.145970 21.222335 -0.000019 -0.000011 0.000002 df H 8.724763 29.066420 19.683160 -0.000016 0.000016 0.000003 df H 10.863906 31.443086 20.840292 -0.000026 0.000003 -0.000011 df H 20.510263 31.319587 22.843609 -0.000033 -0.000013 -0.000002 df H 23.359326 29.589848 22.176706 0.000003 -0.000022 -0.000017 df H 20.408968 27.957879 22.344546 0.000032 -0.000024 -0.000008 df H 22.683326 31.880247 4.164311 -0.000024 -0.000007 0.000013 df H 22.431482 28.501725 4.277638 0.000036 -0.000013 0.000028 df H 25.288416 30.006665 5.268136 0.000018 0.000008 -0.000016 df H 11.246006 27.317075 3.854621 0.000003 0.000003 -0.000024 df H 14.557038 26.672358 3.739111 0.000010 0.000043 0.000000 df H 13.411822 29.760669 2.908618 -0.000047 0.000015 -0.000037 df H 21.888162 24.654590 2.401111 -0.000038 0.000002 -0.000029 df H 20.267189 24.688779 5.407985 0.000033 0.000011 0.000001 df H 19.705491 22.189585 3.208973 -0.000046 0.000004 0.000018 df H 29.580324 30.007129 6.542234 0.000033 0.000031 -0.000019 df H 30.966869 30.850872 9.512972 0.000016 0.000020 -0.000014 df H 27.600295 30.501624 9.272537 0.000034 0.000010 0.000005 df H 26.692510 30.540479 17.866822 0.000050 0.000029 -0.000078 df H 30.024156 31.201791 17.950838 0.000020 0.000038 -0.000029 df H 28.412369 30.311497 20.794377 0.000079 0.000028 -0.000027 df H 22.516553 18.881153 24.682620 -0.000022 -0.000092 -0.000141 df H 25.421848 20.599914 24.888851 0.000125 -0.000023 -0.000054 df H 24.891546 18.440617 22.305366 0.000026 -0.000041 0.000003 df H 31.376192 21.741165 21.420300 0.000109 -0.000249 -0.000193 df H 32.473420 18.698945 22.458962 -0.000038 -0.000075 0.000062 df H 29.183062 19.477916 22.669186 0.000086 -0.000238 0.000107 df H 24.652147 8.526620 21.859529 -0.000187 0.000416 -0.000013 df H 26.412078 11.167052 23.029995 -0.000106 0.000120 0.000198 df H 27.985048 8.222267 22.511598 0.000181 0.000553 0.000065 df H 26.024142 7.330450 5.569823 0.000014 0.000031 0.000001 df H 28.952737 8.759169 4.602739 -0.000017 -0.000045 0.000029 df H 26.089170 10.580098 4.629021 0.000011 0.000020 -0.000019 df H 31.322694 21.256660 5.651080 -0.000029 0.000043 0.000021 df H 29.045080 18.904460 4.785613 0.000034 0.000045 0.000001 df H 32.364644 18.180463 4.652940 0.000001 0.000041 0.000078 df H 23.933612 14.892741 5.728776 -0.000033 0.000060 0.000022 df H 22.437350 16.726641 3.314613 -0.000005 -0.000025 -0.000034 df H 23.438409 13.557750 2.631103 0.000005 -0.000009 0.000026 df H 16.341473 4.804546 8.235107 -0.000006 0.000017 -0.000011 df H 18.247290 1.991857 8.268879 -0.000004 0.000039 -0.000016 df H 18.092226 3.890791 5.466702 -0.000046 0.000072 -0.000024 df H 25.067182 5.513342 17.471841 -0.000002 -0.000059 -0.000031 df H 24.060037 2.285596 17.151245 0.000012 -0.000009 -0.000093 df H 23.817975 3.831577 20.157417 -0.000028 -0.000046 -0.000027 df H 22.984619 14.043112 22.183268 0.000071 -0.000076 0.000024 df H 21.708618 12.008149 24.597148 0.000123 -0.000040 -0.000103 df H 20.719944 15.237899 24.411144 0.000036 -0.000036 0.000022 df binding energy -20.8203639Ha -566.55117eV -13065.237kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1171631Ha Electrostatic = 5.0529509Ha Exchange-correlation = 7.3389234Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009974Ha ===================== Total DFT-D energy = -18979.0027740Ha Total Energy Binding E Time Iter Ef -18979.002774Ha -20.8203639Ha 67.5m 14 Df binding energy extrapolated to T=0K -20.8203639 Ha -566.55117 eV Evaluating last optimization step: Predicted energy change = -0.377E-04 Ha Actual energy change = -0.584E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.255067 10.408214 9.422145 2 S 7.213584 11.329530 11.393913 3 Au 8.896358 11.077167 4.617768 4 S 7.604942 11.128246 2.533306 5 Au 9.595748 12.824982 6.936309 6 Au 11.615748 14.054320 8.553849 7 Au 7.342853 13.530855 5.348551 8 Au 7.718560 8.237247 6.929397 9 Au 5.579718 9.442216 8.401836 10 Au 8.216154 5.857249 5.411990 11 Au 12.312524 11.823160 7.133283 12 Au 14.103232 10.510061 8.689386 13 Au 11.834212 14.065656 5.687925 14 Au 14.406709 10.459081 5.843485 15 Au 7.204710 11.106467 6.867843 16 S 4.075256 8.252088 9.853807 17 S 16.377046 9.622705 4.749917 18 Au 12.590042 8.686094 7.095033 19 Au 10.997657 10.896091 9.536344 20 S 11.926207 11.855593 11.562383 21 Au 11.643107 10.405237 4.788499 22 S 12.557487 11.428791 2.766235 23 Au 12.529562 6.293118 8.585413 24 S 11.674892 16.141997 4.476048 25 S 11.084882 16.072772 9.735963 26 Au 10.414381 6.802024 6.904879 27 S 14.431066 5.448934 9.810151 28 Au 12.805677 6.223538 5.734422 29 S 14.729591 5.215342 4.698714 30 S 16.176922 9.806609 9.697371 31 Au 8.296078 5.760389 8.242306 32 S 6.597243 4.348489 9.198501 33 S 6.707233 4.704042 3.924564 34 S 7.055236 15.463802 3.934706 35 Au 9.947376 8.230365 9.365904 36 S 9.861299 6.736882 11.272365 37 Au 9.674852 8.367677 4.674618 38 S 10.337228 7.213480 2.622229 39 Au 7.068483 13.496014 8.134743 40 Au 5.529830 9.436977 5.560408 41 S 3.699992 8.246279 4.546612 42 S 6.474799 15.701194 8.928145 43 Au 5.363051 6.317852 9.514693 44 Au 5.214826 6.494973 4.211569 45 Au 8.779475 15.860597 9.358903 46 Au 9.364756 15.788157 4.246309 47 Au 15.255149 7.656021 9.832541 48 Au 15.511733 7.437827 4.689661 49 Au 10.709083 5.200645 3.775324 50 S 11.058264 3.002924 4.537587 51 Au 10.892272 3.042068 6.866621 52 Au 10.497293 4.792331 10.116208 53 S 10.821567 2.660306 9.174470 54 Au 13.980347 12.842097 4.000005 55 S 15.802483 13.994565 4.955431 56 Au 15.462633 13.958811 7.273221 57 Au 13.677446 12.930861 10.431796 58 S 15.515379 14.136207 9.606797 59 Au 5.625886 11.753092 3.642775 60 S 3.520712 12.450865 4.438532 61 Au 3.642787 12.514334 6.775206 62 Au 5.382649 12.028155 10.098485 63 S 3.391463 12.782131 9.085282 64 Au 10.019551 9.922116 7.080476 65 C 3.335291 8.911029 2.874660 66 C 7.345249 4.940868 2.216742 67 C 4.477744 8.740708 11.579548 68 C 7.058528 3.823003 10.898734 69 C 2.118304 11.556059 9.579893 70 C 3.387505 14.217033 3.955012 71 C 7.336811 9.382935 2.033144 72 C 8.231487 12.810727 11.763020 73 C 5.670562 15.640843 10.578021 74 C 11.285449 15.731706 11.532195 75 C 12.290136 15.964442 2.752724 76 C 6.951363 14.880082 2.193958 77 C 11.182888 12.435068 2.089844 78 C 15.573373 15.769890 4.551041 79 C 15.081888 15.894885 9.917351 80 C 12.707710 10.480342 12.484172 81 C 16.356797 10.439108 11.410885 82 C 14.018354 5.020008 11.550620 83 C 14.364750 4.801497 2.947122 84 C 16.345908 10.175366 2.998509 85 C 11.996673 7.841502 2.163208 86 C 9.568920 2.077173 3.989820 87 C 12.541881 2.165077 9.580067 88 C 11.278212 7.189261 12.336376 89 H 2.696647 8.182777 2.358009 90 H 4.248869 9.086411 2.297318 91 H 2.797649 9.856821 3.012738 92 H 6.557115 4.626517 1.520658 93 H 8.230267 4.303267 2.095107 94 H 7.623833 5.983149 2.029195 95 H 5.558920 8.755009 11.752486 96 H 3.997637 8.017910 12.251653 97 H 4.065009 9.744079 11.746803 98 H 7.835936 3.054701 10.805923 99 H 6.162165 3.393704 11.364971 100 H 7.431920 4.660634 11.496878 101 H 2.002499 11.620569 10.669372 102 H 2.404925 10.538521 9.290415 103 H 1.177372 11.839578 9.091371 104 H 2.457498 14.607429 4.387717 105 H 3.333102 14.260720 2.859900 106 H 4.243228 14.797462 4.318473 107 H 6.988167 8.773390 2.875743 108 H 8.292978 8.986945 1.668773 109 H 6.595841 9.378721 1.223395 110 H 8.442935 13.394309 10.857556 111 H 9.176339 12.454220 12.193033 112 H 7.694142 13.424905 12.497531 113 H 6.134191 14.894206 11.230376 114 H 4.616946 15.381287 10.415880 115 H 5.748932 16.638964 11.028207 116 H 10.853564 16.573612 12.088317 117 H 12.361223 15.658273 11.735407 118 H 10.799961 14.794672 11.824225 119 H 12.003499 16.870300 2.203658 120 H 11.870229 15.082463 2.263629 121 H 13.382053 15.878843 2.787778 122 H 5.951130 14.455574 2.039778 123 H 7.703253 14.114404 1.978653 124 H 7.097231 15.748668 1.539174 125 H 11.582716 13.046647 1.270613 126 H 10.724935 13.064739 2.861782 127 H 10.427697 11.742223 1.698116 128 H 15.653233 15.879089 3.462001 129 H 16.386961 16.325578 5.034048 130 H 14.605447 16.140764 4.906815 131 H 14.125068 16.161326 9.454715 132 H 15.888099 16.511277 9.499174 133 H 15.035178 16.040154 11.003910 134 H 11.915247 9.991476 13.061480 135 H 13.452663 10.901005 13.170613 136 H 13.172039 9.758355 11.803492 137 H 16.603566 11.504929 11.335135 138 H 17.184194 9.895056 11.884771 139 H 15.443012 10.307269 11.996017 140 H 13.045355 4.512093 11.567564 141 H 13.976670 5.909349 12.186948 142 H 14.809050 4.351036 11.912625 143 H 13.771383 3.879107 2.947424 144 H 15.321129 4.635153 2.435665 145 H 13.805794 5.598747 2.449573 146 H 16.575256 11.248540 2.990423 147 H 15.369995 10.003810 2.532437 148 H 17.126632 9.620687 2.462230 149 H 12.665122 7.880899 3.031538 150 H 11.873335 8.851357 1.754018 151 H 12.403072 7.174452 1.392320 152 H 8.647535 2.542456 4.357831 153 H 9.656050 1.054045 4.375703 154 H 9.573994 2.058918 2.892854 155 H 13.264981 2.917535 9.245700 156 H 12.732023 1.209485 9.076048 157 H 12.603929 2.027583 10.666846 158 H 12.162936 7.431295 11.738880 159 H 11.487706 6.354439 13.016250 160 H 10.964522 8.063549 12.917821 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.456E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.258696 Norm of Displacement of Cartesian Coordinates: 0.320397 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 152 -18979.0027740 -0.0000584 0.000485 0.060728 Step 152 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.583891E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.485166E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.607280E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601279Ha -20.4188694Ha 1.49E-02 67.6m 1 Ef -18978.594645Ha -20.4122349Ha 1.16E-02 67.6m 2 Ef -18978.602623Ha -20.4202126Ha 2.53E-03 67.6m 3 Ef -18978.601923Ha -20.4195132Ha 1.24E-03 67.6m 4 Ef -18978.601815Ha -20.4194051Ha 8.51E-04 67.6m 5 Ef -18978.601775Ha -20.4193648Ha 5.78E-04 67.7m 6 Ef -18978.601771Ha -20.4193610Ha 9.01E-05 67.7m 7 Ef -18978.601790Ha -20.4193800Ha 4.00E-05 67.7m 8 Ef -18978.601795Ha -20.4193846Ha 1.88E-05 67.7m 9 Ef -18978.601796Ha -20.4193861Ha 1.11E-05 67.7m 10 Ef -18978.601797Ha -20.4193870Ha 6.80E-06 67.7m 11 Ef -18978.601798Ha -20.4193881Ha 2.48E-06 67.8m 12 Ef -18978.601799Ha -20.4193886Ha 1.06E-06 67.8m 13 Ef -18978.601799Ha -20.4193887Ha 6.52E-07 67.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17137Ha -4.663eV Energy of Lowest Unoccupied Molecular Orbital: -0.12081Ha -3.287eV 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 15.607238 19.681821 17.803546 0.000484 -0.000683 0.001097 df S 13.638842 21.428495 21.528530 -0.000163 0.000300 -0.000332 df Au 16.813405 20.935218 8.725757 -0.000423 0.000135 0.000582 df S 14.373865 21.034858 4.786045 0.000008 -0.000113 -0.000280 df Au 18.128045 24.233969 13.111056 0.000310 0.000242 0.000031 df Au 21.936948 26.547402 16.174662 0.002056 0.001668 0.002624 df Au 13.878588 25.578596 10.099255 -0.000396 0.003649 -0.000003 df Au 14.585241 15.569605 13.091520 0.000156 0.001239 0.000872 df Au 10.547780 17.846779 15.873354 -0.002966 -0.002004 -0.000518 df Au 15.509570 11.063136 10.224059 -0.002938 -0.002332 0.000009 df Au 23.260679 22.336396 13.483333 -0.001544 0.000694 -0.000551 df Au 26.639318 19.850690 16.428889 -0.000861 0.000535 0.000246 df Au 22.363368 26.576260 10.755467 0.000458 -0.002686 0.000370 df Au 27.225726 19.763094 11.045130 0.001388 -0.000617 -0.000604 df Au 13.615096 20.990800 12.970983 -0.000213 -0.000928 0.000577 df S 7.716999 15.598705 18.631999 0.000003 -0.000470 0.000426 df S 30.957514 18.188357 8.993183 0.000032 0.000235 -0.000251 df Au 23.787719 16.407079 13.397609 -0.001033 -0.001717 0.000576 df Au 20.795214 20.566430 18.034342 -0.003355 0.002441 0.000142 df S 22.557658 22.369313 21.864082 0.001432 -0.000840 0.000198 df Au 21.999437 19.652949 9.050533 -0.000141 0.000146 0.000086 df S 23.726821 21.591551 5.230905 0.000203 -0.000164 -0.000102 df Au 23.664082 11.886225 16.223306 0.000611 -0.000206 -0.000035 df S 22.072234 30.500029 8.465695 0.000323 -0.000618 -0.000336 df S 20.950093 30.366686 18.406917 -0.001709 0.000475 -0.001802 df Au 19.673476 12.847291 13.042464 -0.000120 0.000491 0.000232 df S 27.253096 10.303037 18.556856 -0.000109 -0.000587 0.000616 df Au 24.193412 11.751321 10.836674 -0.001221 0.000814 0.000132 df S 27.834364 9.866623 8.872917 0.000483 0.000142 -0.000398 df S 30.572660 18.525729 18.310455 0.000097 -0.000231 -0.000485 df Au 15.666661 10.878903 15.565515 0.003117 0.002016 0.000142 df S 12.447283 8.206440 17.353020 0.000005 0.000236 0.000007 df S 12.666657 8.882566 7.401226 -0.000112 0.000023 -0.000103 df S 13.340605 29.230577 7.428063 -0.000338 -0.000106 0.000040 df Au 18.776309 15.542759 17.693588 -0.001895 0.001035 0.000437 df S 18.598534 12.725116 21.298673 0.001683 -0.000387 0.000050 df Au 18.272974 15.811693 8.837406 -0.000172 0.000088 0.000372 df S 19.526887 13.622839 4.961699 0.000100 -0.000304 0.000109 df Au 13.347147 25.505709 15.361254 0.000254 -0.003552 -0.000502 df Au 10.446656 17.838439 10.503867 0.002835 0.002602 -0.000447 df S 6.995577 15.583549 8.591335 0.000676 -0.000814 -0.000016 df S 12.239119 29.674657 16.867357 -0.000262 -0.000085 0.000347 df Au 10.131001 11.934800 17.971824 -0.000213 -0.000005 -0.000370 df Au 9.852124 12.271382 7.951064 -0.000538 0.000342 -0.000111 df Au 16.593049 29.972646 17.684920 0.000207 0.000269 0.000133 df Au 17.705284 29.833945 8.032832 0.000200 0.000355 0.000113 df Au 28.823337 14.468030 18.583241 -0.000120 0.000267 -0.000145 df Au 29.312479 14.063770 8.861522 -0.000754 -0.000383 0.000525 df Au 20.230347 9.821295 7.141730 -0.000114 0.000016 -0.000125 df S 20.888597 5.667270 8.581903 0.000092 0.000089 -0.000076 df Au 20.574908 5.740389 12.983667 0.000024 0.000291 0.000103 df Au 19.818051 9.051514 19.118933 -0.000105 -0.000159 -0.000346 df S 20.439554 5.021622 17.344888 0.000025 -0.000447 0.000041 df Au 26.415886 24.259563 7.564566 -0.000067 0.000026 0.000172 df S 29.862101 26.432378 9.371339 0.000075 0.000182 0.000183 df Au 29.209781 26.373314 13.749145 -0.000064 0.000057 -0.000140 df Au 25.847896 24.428516 19.719855 0.000592 -0.000571 0.000119 df S 29.306730 26.724739 18.157412 -0.000169 0.000178 -0.000293 df Au 10.633992 22.216658 6.882404 -0.000092 -0.000104 0.000073 df S 6.656145 23.534502 8.386269 0.000305 0.000120 0.000080 df Au 6.884653 23.650598 12.802039 -0.000035 0.000022 -0.000337 df Au 10.174639 22.739448 19.080958 0.000086 -0.000180 0.000009 df S 6.408069 24.156487 17.167405 -0.000355 0.000025 0.000106 df Au 18.934650 18.747579 13.385316 0.004157 -0.000899 -0.004189 df C 6.303568 16.839921 5.430558 -0.000016 0.000359 0.000377 df C 13.878505 9.336210 4.177518 0.000032 -0.000008 0.000036 df C 8.500302 16.517134 21.888944 0.000054 0.000075 0.000201 df C 13.316374 7.193102 20.560622 0.000042 -0.000082 0.000056 df C 4.005126 21.839552 18.107009 0.000223 0.000228 -0.000050 df C 6.407940 26.873112 7.475504 -0.000096 -0.000100 -0.000009 df C 13.868129 17.737101 3.838751 -0.000037 0.000073 0.000102 df C 15.566629 24.226499 22.218287 -0.000130 -0.000063 0.000010 df C 10.716812 29.560588 19.983711 0.000099 -0.000022 -0.000041 df C 21.321670 29.720067 21.802187 -0.000079 0.000042 0.000290 df C 23.226307 30.157657 5.206957 -0.000243 -0.000024 0.000056 df C 13.151799 28.123241 4.139691 0.000019 -0.000072 0.000102 df C 21.132790 23.496034 3.950012 0.000028 -0.000000 0.000056 df C 29.438588 29.786310 8.600127 -0.000117 -0.000272 0.000009 df C 28.470606 30.046108 18.734394 -0.000112 0.000047 0.000243 df C 24.060396 19.779559 23.596086 -0.000311 0.000153 0.000017 df C 30.932480 19.722219 21.550372 -0.000428 0.000868 0.000636 df C 26.466105 9.524386 21.852658 0.000354 -0.000639 -0.000666 df C 27.144315 9.087872 5.562401 0.000169 0.000121 -0.000019 df C 30.919251 19.244026 5.687350 -0.000002 -0.000029 0.000227 df C 22.662230 14.810888 4.094429 -0.000056 -0.000031 -0.000021 df C 18.074554 3.922114 7.541340 -0.000025 -0.000036 0.000009 df C 23.692003 4.096098 18.122110 0.000085 0.000246 0.000079 df C 21.269172 13.601443 23.308733 -0.000215 -0.000087 -0.000063 df H 5.107502 15.456571 4.450954 0.000041 -0.000073 -0.000086 df H 8.030246 17.179650 4.342454 -0.000061 -0.000190 -0.000096 df H 5.277555 18.621503 5.690999 -0.000021 -0.000056 0.000005 df H 12.392039 8.743149 2.858316 -0.000019 0.000010 -0.000009 df H 15.551969 8.132481 3.948649 -0.000012 -0.000022 -0.000010 df H 14.404602 11.306597 3.826933 0.000016 -0.000022 0.000009 df H 10.545402 16.542618 22.203580 -0.000005 -0.000018 -0.000013 df H 7.600034 15.150805 23.163510 0.000005 -0.000031 -0.000026 df H 7.723342 18.413368 22.211808 -0.000002 -0.000024 -0.000017 df H 14.785429 5.742146 20.378221 0.000028 0.000020 -0.000005 df H 11.621895 6.377357 21.436485 -0.000005 -0.000031 0.000001 df H 14.021099 8.769750 21.700065 -0.000008 0.000001 -0.000009 df H 3.790150 21.962524 20.166188 -0.000003 0.000014 0.000033 df H 4.546088 19.916372 17.560352 -0.000026 -0.000029 0.000030 df H 2.225133 22.374746 17.187073 -0.000049 0.000038 0.000050 df H 4.651951 27.612545 8.294792 0.000042 -0.000021 0.000064 df H 6.304253 26.957612 5.406170 -0.000038 -0.000010 0.000020 df H 8.026796 27.967413 8.162270 0.000035 0.000005 -0.000023 df H 13.210713 16.583910 5.430555 0.000015 -0.000015 -0.000002 df H 15.675168 16.990463 3.148683 0.000021 -0.000008 -0.000035 df H 12.467118 17.729495 2.309257 -0.000022 -0.000009 0.000004 df H 15.965366 25.325593 20.504531 0.000062 0.000002 -0.000020 df H 17.352068 23.550768 23.029546 0.000036 0.000012 -0.000066 df H 14.555165 25.391068 23.605866 0.000018 0.000026 -0.000030 df H 11.593588 28.151827 21.218558 -0.000013 -0.000009 0.000014 df H 8.726685 29.067039 19.675862 -0.000022 -0.000007 -0.000001 df H 10.861160 31.447748 20.832840 -0.000037 0.000002 -0.000021 df H 20.513084 31.315549 22.851905 -0.000017 0.000001 -0.000030 df H 23.353328 29.570428 22.188257 -0.000005 -0.000015 -0.000032 df H 20.394897 27.953745 22.352285 0.000053 -0.000043 -0.000028 df H 22.691300 31.871806 4.169693 -0.000005 -0.000001 0.000000 df H 22.422215 28.494926 4.285005 0.000042 0.000021 0.000039 df H 25.289273 29.985073 5.268307 0.000063 0.000026 -0.000027 df H 11.264062 27.315452 3.847183 -0.000007 -0.000016 -0.000023 df H 14.576547 26.679126 3.736426 -0.000002 0.000032 -0.000003 df H 13.424501 29.763610 2.900284 -0.000071 0.000008 -0.000037 df H 21.893809 24.654343 2.406565 -0.000021 -0.000011 -0.000019 df H 20.263185 24.683476 5.408390 0.000006 0.000045 0.000003 df H 19.707876 22.188526 3.202449 -0.000045 -0.000000 0.000018 df H 29.594028 29.988589 6.542076 0.000048 0.000041 -0.000004 df H 30.976747 30.834675 9.513886 0.000017 0.000031 0.000004 df H 27.610151 30.493710 9.267621 0.000032 0.000031 0.000025 df H 26.654050 30.532987 17.868132 0.000049 0.000024 -0.000083 df H 29.980557 31.216950 17.927419 -0.000003 0.000023 -0.000079 df H 28.392264 30.329245 20.786828 0.000024 -0.000011 -0.000038 df H 22.577281 18.848165 24.699740 0.000045 -0.000055 -0.000191 df H 25.473234 20.583685 24.882030 0.000137 -0.000049 -0.000076 df H 24.937708 18.420013 22.304621 0.000109 0.000022 0.000019 df H 31.405014 21.734888 21.405229 0.000210 -0.000205 -0.000157 df H 32.497814 18.688385 22.436341 -0.000004 -0.000111 0.000053 df H 29.210965 19.475740 22.663772 0.000195 -0.000298 0.000052 df H 24.626861 8.565432 21.890522 -0.000203 0.000373 0.000003 df H 26.388810 11.215237 23.040373 -0.000011 0.000079 0.000253 df H 27.957847 8.264234 22.550381 0.000210 0.000503 0.000067 df H 26.019550 7.346878 5.560869 -0.000080 0.000054 -0.000027 df H 28.951254 8.772473 4.595708 -0.000019 -0.000019 0.000033 df H 26.089502 10.596196 4.623387 -0.000032 -0.000013 -0.000020 df H 31.361996 21.270041 5.678851 0.000004 0.000036 -0.000027 df H 29.078551 18.929086 4.796748 0.000100 0.000042 0.000039 df H 32.395091 18.192671 4.677735 0.000011 0.000055 0.000042 df H 23.925613 14.885509 5.735204 -0.000005 0.000055 0.000019 df H 22.428741 16.719382 3.321585 0.000000 -0.000014 -0.000030 df H 23.431225 13.551189 2.637397 0.000039 -0.000011 0.000028 df H 16.332610 4.801647 8.234387 -0.000008 -0.000002 -0.000029 df H 18.235939 1.987157 8.267425 -0.000014 0.000015 -0.000048 df H 18.088023 3.890258 5.468296 -0.000022 0.000066 -0.000038 df H 25.055111 5.521264 17.491579 -0.000088 -0.000081 0.000036 df H 24.058589 2.288735 17.175232 -0.000024 -0.000048 -0.000081 df H 23.803670 3.841958 20.176856 -0.000049 -0.000025 -0.000029 df H 22.942063 14.053797 22.179262 0.000065 -0.000037 0.000035 df H 21.666592 12.036643 24.608797 0.000144 -0.000027 -0.000070 df H 20.669218 15.263125 24.388928 0.000036 -0.000041 -0.000026 df binding energy -20.8204351Ha -566.55311eV -13065.281kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1232018Ha Electrostatic = 5.0592651Ha Exchange-correlation = 7.3386256Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4010463Ha ===================== Total DFT-D energy = -18979.0028452Ha Total Energy Binding E Time Iter Ef -18979.002845Ha -20.8204351Ha 67.9m 15 Df binding energy extrapolated to T=0K -20.8204351 Ha -566.55311 eV Evaluating last optimization step: Predicted energy change = -0.456E-04 Ha Actual energy change = -0.712E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.258995 10.415171 9.421231 2 S 7.217364 11.339471 11.392407 3 Au 8.897271 11.078440 4.617472 4 S 7.606322 11.131167 2.532666 5 Au 9.592948 12.824064 6.938072 6 Au 11.608533 14.048280 8.559262 7 Au 7.344232 13.535610 5.344296 8 Au 7.718177 8.239080 6.927734 9 Au 5.581645 9.444109 8.399817 10 Au 8.207311 5.854359 5.410339 11 Au 12.309021 11.819912 7.135073 12 Au 14.096920 10.504533 8.693794 13 Au 11.834185 14.063551 5.691548 14 Au 14.407234 10.458179 5.844831 15 Au 7.204798 11.107853 6.863948 16 S 4.083660 8.254479 9.859629 17 S 16.382011 9.624864 4.758988 18 Au 12.587919 8.682252 7.089709 19 Au 11.004353 10.883286 9.543363 20 S 11.936999 11.837331 11.569974 21 Au 11.641601 10.399893 4.789336 22 S 12.555693 11.425757 2.768076 23 Au 12.522493 6.289919 8.585004 24 S 11.680123 16.139920 4.479853 25 S 11.086312 16.069358 9.740521 26 Au 10.410755 6.798494 6.901775 27 S 14.421717 5.452132 9.819865 28 Au 12.802602 6.218531 5.734521 29 S 14.729311 5.221192 4.695345 30 S 16.178355 9.803393 9.689476 31 Au 8.290440 5.756868 8.236916 32 S 6.586819 4.342661 9.182823 33 S 6.702906 4.700451 3.916560 34 S 7.059544 15.468155 3.930762 35 Au 9.935995 8.224874 9.363044 36 S 9.841920 6.733842 11.270773 37 Au 9.669641 8.367188 4.676554 38 S 10.333183 7.208896 2.625618 39 Au 7.063006 13.497040 8.128825 40 Au 5.528133 9.439696 5.558407 41 S 3.701900 8.246459 4.546339 42 S 6.476663 15.703152 8.925821 43 Au 5.361095 6.315624 9.510279 44 Au 5.213520 6.493736 4.207522 45 Au 8.780663 15.860841 9.358457 46 Au 9.369233 15.787444 4.250792 47 Au 15.252653 7.656152 9.833828 48 Au 15.511496 7.442227 4.689315 49 Au 10.705439 5.197205 3.779241 50 S 11.053770 2.998990 4.541347 51 Au 10.887772 3.037683 6.870661 52 Au 10.487261 4.789855 10.117304 53 S 10.816146 2.657328 9.178519 54 Au 13.978685 12.837608 4.002996 55 S 15.802344 13.987412 4.959099 56 Au 15.457151 13.956157 7.275734 57 Au 13.678117 12.927014 10.435298 58 S 15.508454 14.142123 9.608489 59 Au 5.627266 11.756549 3.642012 60 S 3.522280 12.453922 4.437822 61 Au 3.643202 12.515358 6.774547 62 Au 5.384187 12.033198 10.097208 63 S 3.391004 12.783062 9.084600 64 Au 10.019785 9.920792 7.083204 65 C 3.335704 8.911302 2.873727 66 C 7.344189 4.940510 2.210648 67 C 4.498166 8.740491 11.583130 68 C 7.046722 3.806426 10.880212 69 C 2.119422 11.556993 9.581817 70 C 3.390936 14.220639 3.955867 71 C 7.338698 9.386070 2.031379 72 C 8.237505 12.820111 11.757411 73 C 5.671093 15.642790 10.574924 74 C 11.282942 15.727182 11.537221 75 C 12.290832 15.958745 2.755403 76 C 6.959632 14.882178 2.190630 77 C 11.182991 12.433566 2.090256 78 C 15.578230 15.762236 4.550991 79 C 15.065996 15.899716 9.913814 80 C 12.732213 10.466892 12.486511 81 C 16.368764 10.436549 11.403966 82 C 14.005260 5.040088 11.563929 83 C 14.364153 4.809095 2.943496 84 C 16.361763 10.183500 3.009616 85 C 11.992335 7.837584 2.166679 86 C 9.564642 2.075493 3.990705 87 C 12.537268 2.167562 9.589807 88 C 11.255161 7.197573 12.334450 89 H 2.702774 8.179265 2.355344 90 H 4.249423 9.091079 2.297928 91 H 2.792762 9.854075 3.011547 92 H 6.557584 4.626675 1.512556 93 H 8.229748 4.303524 2.089535 94 H 7.622587 5.983194 2.025126 95 H 5.580386 8.753976 11.749629 96 H 4.021765 8.017460 12.257602 97 H 4.087017 9.743935 11.753983 98 H 7.824112 3.038613 10.783690 99 H 6.150042 3.374752 11.343699 100 H 7.419646 4.640752 11.483180 101 H 2.005661 11.622067 10.671487 102 H 2.405686 10.539290 9.292538 103 H 1.177490 11.840206 9.095007 104 H 2.461706 14.611929 4.389415 105 H 3.336067 14.265354 2.860822 106 H 4.247598 14.799717 4.319287 107 H 6.990808 8.775827 2.873726 108 H 8.294942 8.990966 1.666211 109 H 6.597315 9.382045 1.222006 110 H 8.448508 13.401727 10.850530 111 H 9.182319 12.462529 12.186711 112 H 7.702261 13.436374 12.491686 113 H 6.135063 14.897305 11.228377 114 H 4.617963 15.381615 10.412018 115 H 5.747478 16.641432 11.024264 116 H 10.855057 16.571475 12.092707 117 H 12.358049 15.647997 11.741520 118 H 10.792514 14.792485 11.828320 119 H 12.007719 16.865834 2.206506 120 H 11.865325 15.078866 2.267527 121 H 13.382507 15.867417 2.787868 122 H 5.960685 14.454715 2.035841 123 H 7.713576 14.117985 1.977231 124 H 7.103940 15.750224 1.534764 125 H 11.585705 13.046516 1.273499 126 H 10.722816 13.061933 2.861997 127 H 10.428959 11.741662 1.694663 128 H 15.660485 15.869278 3.461918 129 H 16.392189 16.317007 5.034531 130 H 14.610663 16.136576 4.904214 131 H 14.104716 16.157361 9.455408 132 H 15.865028 16.519299 9.486782 133 H 15.024539 16.049545 10.999915 134 H 11.947383 9.974019 13.070540 135 H 13.479855 10.892417 13.167003 136 H 13.196467 9.747451 11.803097 137 H 16.618818 11.501608 11.327159 138 H 17.197103 9.889467 11.872800 139 H 15.457777 10.306118 11.993151 140 H 13.031974 4.532631 11.583966 141 H 13.964357 5.934848 12.192440 142 H 14.794656 4.373244 11.933148 143 H 13.768953 3.887800 2.942685 144 H 15.320344 4.642193 2.431944 145 H 13.805970 5.607265 2.446591 146 H 16.596054 11.255621 3.005119 147 H 15.387707 10.016841 2.538329 148 H 17.142744 9.627147 2.475351 149 H 12.660889 7.877072 3.034939 150 H 11.868779 8.847516 1.757707 151 H 12.399270 7.170980 1.395650 152 H 8.642845 2.540922 4.357450 153 H 9.650043 1.051558 4.374933 154 H 9.571770 2.058636 2.893697 155 H 13.258594 2.921727 9.256145 156 H 12.731257 1.211146 9.088741 157 H 12.596359 2.033077 10.677132 158 H 12.140417 7.436949 11.736760 159 H 11.465466 6.369517 13.022415 160 H 10.937679 8.076898 12.906065 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.540E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.307270 Norm of Displacement of Cartesian Coordinates: 0.365323 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 153 -18979.0028452 -0.0000712 0.000483 0.070274 Step 153 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.711585E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.482952E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.702742E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601143Ha -20.4187326Ha 1.49E-02 68.0m 1 Ef -18978.594640Ha -20.4122299Ha 1.17E-02 68.0m 2 Ef -18978.602623Ha -20.4202125Ha 2.53E-03 68.0m 3 Ef -18978.601922Ha -20.4195122Ha 1.24E-03 68.0m 4 Ef -18978.601814Ha -20.4194038Ha 8.51E-04 68.1m 5 Ef -18978.601773Ha -20.4193631Ha 5.72E-04 68.1m 6 Ef -18978.601770Ha -20.4193600Ha 9.02E-05 68.1m 7 Ef -18978.601789Ha -20.4193787Ha 4.04E-05 68.1m 8 Ef -18978.601794Ha -20.4193837Ha 1.93E-05 68.1m 9 Ef -18978.601795Ha -20.4193852Ha 1.12E-05 68.2m 10 Ef -18978.601796Ha -20.4193861Ha 6.70E-06 68.2m 11 Ef -18978.601797Ha -20.4193870Ha 2.56E-06 68.2m 12 Ef -18978.601797Ha -20.4193873Ha 1.16E-06 68.2m 13 Ef -18978.601798Ha -20.4193875Ha 7.10E-07 68.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17132Ha -4.662eV Energy of Lowest Unoccupied Molecular Orbital: -0.12086Ha -3.289eV 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 15.615839 19.697132 17.801051 0.000647 -0.000881 0.001035 df S 13.647413 21.451334 21.525207 -0.000327 0.000454 -0.000198 df Au 16.816344 20.937876 8.725187 -0.000413 0.000081 0.000583 df S 14.378647 21.042798 4.784992 0.000032 -0.000087 -0.000233 df Au 18.121718 24.231702 13.115321 0.000282 0.000255 0.000237 df Au 21.920313 26.535742 16.187114 0.001714 0.001793 0.002729 df Au 13.881702 25.587840 10.089331 -0.000523 0.003846 -0.000253 df Au 14.585014 15.572721 13.088115 0.000263 0.001471 0.000974 df Au 10.553657 17.850327 15.870340 -0.002957 -0.002094 -0.000534 df Au 15.491119 11.056363 10.221530 -0.002943 -0.002453 0.000240 df Au 23.252510 22.329897 13.487522 -0.001435 0.000670 -0.000632 df Au 26.625731 19.839746 16.437222 -0.000864 0.000576 0.000384 df Au 22.362391 26.572228 10.764836 0.000442 -0.002693 0.000315 df Au 27.225440 19.763396 11.048857 0.001650 -0.000598 -0.000882 df Au 13.615657 20.993285 12.962733 -0.000096 -0.000831 0.000418 df S 7.736207 15.605384 18.644605 -0.000018 -0.000397 0.000519 df S 30.965622 18.195873 9.008963 -0.000035 0.000174 -0.000134 df Au 23.783951 16.399506 13.385383 -0.001106 -0.001640 0.000357 df Au 20.810354 20.536539 18.050407 -0.003564 0.002690 0.000265 df S 22.581253 22.326483 21.881266 0.001472 -0.001129 0.000213 df Au 21.995790 19.641918 9.052828 -0.000338 -0.000092 0.000067 df S 23.720007 21.588675 5.235573 0.000130 -0.000045 -0.000025 df Au 23.652275 11.878718 16.220096 0.000543 -0.000310 -0.000084 df S 22.081964 30.497035 8.475923 0.000417 -0.000581 -0.000394 df S 20.954175 30.359947 18.418780 -0.001449 0.000508 -0.001795 df Au 19.667037 12.838924 13.034935 -0.000059 0.000607 0.000088 df S 27.237156 10.310043 18.572823 0.000157 -0.000493 0.000179 df Au 24.188473 11.740174 10.835965 -0.001272 0.000775 0.000157 df S 27.835760 9.880031 8.865348 0.000478 0.000381 -0.000354 df S 30.576988 18.519673 18.289496 -0.000040 -0.000545 -0.000984 df Au 15.655878 10.870781 15.554351 0.003139 0.001969 0.000005 df S 12.425786 8.194304 17.320668 -0.000050 0.000131 -0.000030 df S 12.657955 8.873906 7.386552 -0.000140 -0.000109 -0.000295 df S 13.351030 29.237265 7.416081 -0.000260 -0.000154 0.000019 df Au 18.750124 15.530843 17.687524 -0.001651 0.001129 0.000550 df S 18.555040 12.720226 21.295806 0.001626 -0.000375 0.000192 df Au 18.262167 15.810461 8.841676 -0.000086 0.000237 0.000568 df S 19.519601 13.613642 4.969326 0.000085 -0.000447 0.000074 df Au 13.336030 25.507824 15.348524 0.000245 -0.003756 -0.000623 df Au 10.443952 17.843677 10.499111 0.002646 0.002551 -0.000649 df S 6.999211 15.585682 8.590032 0.000875 -0.000726 0.000485 df S 12.243966 29.678820 16.860966 -0.000207 -0.000044 0.000413 df Au 10.128242 11.931175 17.962883 -0.000269 0.000026 -0.000337 df Au 9.848676 12.267056 7.945301 -0.000584 0.000321 -0.000126 df Au 16.596035 29.972040 17.685608 0.000028 0.000206 0.000068 df Au 17.714267 29.831471 8.042194 0.000162 0.000266 0.000241 df Au 28.823756 14.467210 18.583831 -0.000030 0.000259 0.000114 df Au 29.313963 14.075087 8.860109 -0.000807 -0.000413 0.000437 df Au 20.223132 9.813587 7.150842 -0.000110 0.000132 -0.000183 df S 20.878350 5.657260 8.589506 -0.000069 -0.000067 -0.000124 df Au 20.567125 5.728017 12.991918 0.000042 0.000210 0.000162 df Au 19.798577 9.050550 19.121188 -0.000057 -0.000252 -0.000412 df S 20.429818 5.019309 17.354400 -0.000200 -0.000326 -0.000034 df Au 26.411117 24.251617 7.571358 -0.000080 -0.000068 0.000206 df S 29.861367 26.416976 9.379960 0.000120 0.000225 0.000213 df Au 29.197725 26.368426 13.755989 -0.000119 -0.000031 -0.000175 df Au 25.847438 24.418040 19.727372 0.000743 -0.000519 -0.000005 df S 29.289140 26.737571 18.162924 -0.000170 0.000127 -0.000268 df Au 10.637361 22.224307 6.880245 -0.000095 0.000059 0.000094 df S 6.659022 23.539499 8.385147 0.000244 0.000037 0.000111 df Au 6.886487 23.651525 12.801560 -0.000000 0.000017 -0.000281 df Au 10.177992 22.751343 19.079176 0.000016 -0.000165 -0.000062 df S 6.407880 24.158619 17.166292 -0.000349 -0.000006 0.000072 df Au 18.935243 18.744183 13.392057 0.004159 -0.001059 -0.004170 df C 6.310042 16.838526 5.424572 -0.000212 0.000547 0.000126 df C 13.876051 9.335977 4.166793 0.000024 0.000024 0.000082 df C 8.545054 16.517317 21.896411 0.000093 0.000033 0.000087 df C 13.292304 7.159247 20.522120 0.000041 -0.000064 0.000000 df C 4.007491 21.841618 18.111187 0.000211 0.000227 -0.000046 df C 6.416889 26.879727 7.477780 -0.000044 -0.000103 -0.000015 df C 13.875003 17.745566 3.833845 -0.000008 0.000013 0.000067 df C 15.580836 24.247178 22.208203 -0.000053 -0.000022 0.000024 df C 10.716651 29.564978 19.974870 0.000086 -0.000009 -0.000034 df C 21.318017 29.710270 21.814334 -0.000084 0.000042 0.000318 df C 23.229429 30.148016 5.215552 -0.000348 -0.000116 0.000081 df C 13.172737 28.124927 4.128989 0.000059 -0.000027 0.000091 df C 21.130487 23.496010 3.950265 0.000018 -0.000005 0.000016 df C 29.452058 29.770404 8.599766 -0.000075 -0.000290 -0.000022 df C 28.432705 30.055913 18.729107 0.000019 0.000202 0.000259 df C 24.114026 19.751580 23.608456 -0.000377 0.000112 -0.000056 df C 30.960456 19.714685 21.530733 -0.000494 0.000712 0.001143 df C 26.431877 9.564609 21.874087 0.000101 0.000119 -0.000263 df C 27.144089 9.101585 5.555276 0.000282 0.000090 0.000001 df C 30.940253 19.259574 5.705527 -0.000077 0.000043 0.000341 df C 22.654677 14.803167 4.103233 -0.000076 -0.000045 0.000023 df C 18.064570 3.916739 7.544288 0.000066 0.000142 0.000067 df C 23.682410 4.099285 18.143236 0.000363 0.000158 0.000035 df C 21.214542 13.625047 23.307800 -0.000109 -0.000158 -0.000121 df H 5.125637 15.447700 4.441570 0.000170 -0.000156 -0.000125 df H 8.039570 17.185337 4.343141 -0.000041 -0.000219 -0.000133 df H 5.274739 18.615347 5.680958 -0.000009 -0.000045 0.000022 df H 12.393255 8.743287 2.843256 -0.000006 -0.000002 -0.000008 df H 15.551562 8.134844 3.938695 -0.000014 -0.000030 -0.000035 df H 14.400399 11.307665 3.820892 0.000016 -0.000022 0.000009 df H 10.592272 16.540592 22.197681 -0.000009 -0.000012 0.000007 df H 7.652332 15.150758 23.176038 0.000006 -0.000029 -0.000007 df H 7.772131 18.413893 22.227415 -0.000012 -0.000016 -0.000005 df H 14.760883 5.708870 20.332066 0.000032 0.000013 0.000006 df H 11.597170 6.339148 21.392703 0.000007 -0.000026 0.000013 df H 13.996630 8.728916 21.671259 -0.000027 -0.000003 -0.000012 df H 3.796122 21.966373 20.170628 0.000003 0.000031 0.000038 df H 4.548227 19.918196 17.565381 -0.000029 -0.000017 0.000027 df H 2.226053 22.376176 17.193736 -0.000041 0.000062 0.000058 df H 4.662463 27.622374 8.297605 0.000042 -0.000008 0.000060 df H 6.313474 26.966385 5.408513 -0.000040 -0.000002 0.000022 df H 8.038016 27.970116 8.165276 0.000034 0.000008 -0.000022 df H 13.218567 16.590577 5.424621 0.000021 0.000004 -0.000007 df H 15.682692 17.001284 3.143027 0.000020 0.000005 -0.000034 df H 12.473897 17.738567 2.304486 -0.000022 -0.000007 0.000017 df H 15.978913 25.343038 20.492183 0.000062 -0.000007 -0.000028 df H 17.365559 23.567867 23.018276 0.000017 0.000001 -0.000056 df H 14.573785 25.415304 23.595979 0.000023 0.000019 -0.000025 df H 11.593227 28.158298 21.212281 -0.000004 -0.000006 0.000024 df H 8.727668 29.068402 19.664271 -0.000023 -0.000037 -0.000003 df H 10.856945 31.453022 20.822656 -0.000042 -0.000002 -0.000020 df H 20.518616 31.310715 22.863389 0.000003 0.000015 -0.000046 df H 23.348112 29.547959 22.202880 -0.000018 0.000001 -0.000036 df H 20.380044 27.949427 22.362637 0.000062 -0.000057 -0.000039 df H 22.702267 31.864808 4.178553 0.000008 0.000004 -0.000013 df H 22.414519 28.489800 4.295075 0.000028 0.000044 0.000034 df H 25.291627 29.963648 5.273428 0.000079 0.000048 -0.000025 df H 11.287882 27.310837 3.834475 -0.000017 -0.000048 -0.000004 df H 14.601998 26.683829 3.730776 -0.000014 0.000017 -0.000006 df H 13.443213 29.764168 2.887655 -0.000081 -0.000003 -0.000022 df H 21.898657 24.657516 2.412850 0.000003 -0.000029 -0.000012 df H 20.254991 24.680236 5.407807 -0.000018 0.000069 0.000000 df H 19.709056 22.190176 3.193354 -0.000033 -0.000005 0.000020 df H 29.612722 29.966681 6.541552 0.000041 0.000035 0.000011 df H 30.991969 30.815378 9.514517 0.000011 0.000030 0.000020 df H 27.624872 30.486913 9.261201 0.000013 0.000047 0.000030 df H 26.606517 30.523517 17.872304 0.000028 0.000007 -0.000055 df H 29.926968 31.234330 17.904642 -0.000034 -0.000009 -0.000101 df H 28.364670 30.348118 20.780615 -0.000058 -0.000050 -0.000031 df H 22.647556 18.814009 24.728890 0.000098 0.000008 -0.000167 df H 25.530191 20.571036 24.880929 0.000061 -0.000047 -0.000047 df H 24.992279 18.394733 22.314880 0.000157 0.000091 0.000023 df H 31.436299 21.727120 21.386086 0.000242 -0.000054 -0.000048 df H 32.529113 18.676188 22.405135 0.000028 -0.000101 0.000019 df H 29.244625 19.471004 22.652599 0.000224 -0.000236 -0.000044 df H 24.592726 8.605002 21.911294 -0.000101 0.000105 0.000019 df H 26.353407 11.266003 23.045236 0.000088 -0.000004 0.000185 df H 27.916092 8.304595 22.589820 0.000167 0.000218 0.000034 df H 26.017156 7.361850 5.553624 -0.000158 0.000063 -0.000048 df H 28.950460 8.785647 4.587721 -0.000013 0.000016 0.000023 df H 26.089724 10.610571 4.616927 -0.000048 -0.000037 -0.000016 df H 31.390807 21.283820 5.701136 0.000043 0.000019 -0.000068 df H 29.101185 18.951424 4.809453 0.000116 0.000009 0.000049 df H 32.414875 18.204961 4.697148 0.000023 0.000050 -0.000019 df H 23.918164 14.876649 5.743990 0.000023 0.000045 0.000012 df H 22.421145 16.712344 3.331982 0.000005 0.000005 -0.000028 df H 23.424482 13.545067 2.645183 0.000067 -0.000011 0.000031 df H 16.322041 4.796507 8.235461 -0.000007 -0.000023 -0.000035 df H 18.223000 1.980244 8.267239 -0.000015 -0.000021 -0.000082 df H 18.081474 3.887073 5.471209 0.000012 0.000040 -0.000039 df H 25.044671 5.524880 17.512606 -0.000150 -0.000076 0.000098 df H 24.053299 2.288750 17.204201 -0.000052 -0.000074 -0.000031 df H 23.788412 3.852856 20.199289 -0.000058 -0.000004 -0.000020 df H 22.889118 14.073069 22.179446 0.000016 0.000035 0.000033 df H 21.612445 12.075919 24.626586 0.000094 -0.000007 0.000008 df H 20.602839 15.297226 24.364959 0.000011 -0.000047 -0.000066 df binding energy -20.8205195Ha -566.55540eV -13065.334kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1313551Ha Electrostatic = 5.0678967Ha Exchange-correlation = 7.3381485Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011320Ha ===================== Total DFT-D energy = -18979.0029296Ha Total Energy Binding E Time Iter Ef -18979.002930Ha -20.8205195Ha 68.3m 15 Df binding energy extrapolated to T=0K -20.8205195 Ha -566.55540 eV Evaluating last optimization step: Predicted energy change = -0.540E-04 Ha Actual energy change = -0.844E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.263546 10.423273 9.419911 2 S 7.221900 11.351557 11.390649 3 Au 8.898826 11.079847 4.617170 4 S 7.608852 11.135369 2.532109 5 Au 9.589600 12.822864 6.940329 6 Au 11.599730 14.042110 8.565852 7 Au 7.345880 13.540502 5.339044 8 Au 7.718057 8.240729 6.925932 9 Au 5.584755 9.445986 8.398222 10 Au 8.197547 5.850775 5.409001 11 Au 12.304698 11.816473 7.137289 12 Au 14.089730 10.498742 8.698203 13 Au 11.833668 14.061418 5.696506 14 Au 14.407082 10.458339 5.846803 15 Au 7.205096 11.109168 6.859583 16 S 4.093825 8.258013 9.866300 17 S 16.386301 9.628841 4.767338 18 Au 12.585925 8.678245 7.083239 19 Au 11.012365 10.867468 9.551864 20 S 11.949484 11.814666 11.579067 21 Au 11.639671 10.394055 4.790550 22 S 12.552087 11.424235 2.770546 23 Au 12.516245 6.285947 8.583305 24 S 11.685272 16.138336 4.485266 25 S 11.088472 16.065792 9.746799 26 Au 10.407348 6.794066 6.897791 27 S 14.413282 5.455840 9.828315 28 Au 12.799988 6.212633 5.734146 29 S 14.730050 5.228287 4.691340 30 S 16.180645 9.800189 9.678385 31 Au 8.284734 5.752569 8.231008 32 S 6.575443 4.336239 9.165703 33 S 6.698301 4.695869 3.908795 34 S 7.065061 15.471694 3.924421 35 Au 9.922139 8.218568 9.359834 36 S 9.818904 6.731254 11.269255 37 Au 9.663922 8.366535 4.678814 38 S 10.329328 7.204029 2.629654 39 Au 7.057123 13.498159 8.122089 40 Au 5.526701 9.442467 5.555890 41 S 3.703823 8.247587 4.545649 42 S 6.479228 15.705355 8.922439 43 Au 5.359635 6.313706 9.505548 44 Au 5.211695 6.491447 4.204472 45 Au 8.782244 15.860520 9.358821 46 Au 9.373987 15.786135 4.255746 47 Au 15.252875 7.655718 9.834140 48 Au 15.512281 7.448215 4.688568 49 Au 10.701620 5.193126 3.784062 50 S 11.048347 2.993693 4.545371 51 Au 10.883654 3.031136 6.875027 52 Au 10.476956 4.789345 10.118497 53 S 10.810994 2.656104 9.183553 54 Au 13.976161 12.833403 4.006590 55 S 15.801955 13.979262 4.963661 56 Au 15.450771 13.953570 7.279356 57 Au 13.677875 12.921470 10.439276 58 S 15.499145 14.148913 9.611406 59 Au 5.629049 11.760597 3.640869 60 S 3.523802 12.456566 4.437229 61 Au 3.644172 12.515848 6.774294 62 Au 5.385962 12.039492 10.096265 63 S 3.390904 12.784191 9.084011 64 Au 10.020099 9.918995 7.086772 65 C 3.339130 8.910564 2.870560 66 C 7.342890 4.940386 2.204972 67 C 4.521848 8.740588 11.587082 68 C 7.033984 3.788510 10.859838 69 C 2.120673 11.558086 9.584027 70 C 3.395671 14.224139 3.957071 71 C 7.342335 9.390549 2.028783 72 C 8.245023 12.831054 11.752075 73 C 5.671007 15.645112 10.570246 74 C 11.281009 15.721998 11.543649 75 C 12.292484 15.953643 2.759951 76 C 6.970712 14.883071 2.184967 77 C 11.181772 12.433553 2.090390 78 C 15.585358 15.753819 4.550800 79 C 15.045939 15.904904 9.911017 80 C 12.760593 10.452086 12.493057 81 C 16.383568 10.432562 11.393573 82 C 13.987147 5.061373 11.575268 83 C 14.364033 4.816351 2.939725 84 C 16.372877 10.191728 3.019235 85 C 11.988339 7.833498 2.171338 86 C 9.559359 2.072649 3.992265 87 C 12.532192 2.169248 9.600987 88 C 11.226252 7.210065 12.333957 89 H 2.712370 8.174571 2.350378 90 H 4.254357 9.094088 2.298291 91 H 2.791272 9.850818 3.006233 92 H 6.558228 4.626748 1.504586 93 H 8.229532 4.304774 2.084268 94 H 7.620363 5.983759 2.021929 95 H 5.605189 8.752904 11.746507 96 H 4.049440 8.017436 12.264231 97 H 4.112834 9.744213 11.762241 98 H 7.811123 3.021004 10.759266 99 H 6.136958 3.354533 11.320531 100 H 7.406697 4.619144 11.467937 101 H 2.008821 11.624104 10.673837 102 H 2.406818 10.540255 9.295199 103 H 1.177976 11.840963 9.098533 104 H 2.467269 14.617131 4.390904 105 H 3.340947 14.269997 2.862062 106 H 4.253535 14.801148 4.320878 107 H 6.994964 8.779355 2.870586 108 H 8.298923 8.996692 1.663218 109 H 6.600902 9.386845 1.219481 110 H 8.455676 13.410958 10.843996 111 H 9.189458 12.471578 12.180747 112 H 7.712115 13.449200 12.486454 113 H 6.134871 14.900729 11.225056 114 H 4.618483 15.382336 10.405884 115 H 5.745248 16.644223 11.018875 116 H 10.857984 16.568917 12.098784 117 H 12.355289 15.636107 11.749258 118 H 10.784655 14.790200 11.833798 119 H 12.013522 16.862130 2.211195 120 H 11.861253 15.076153 2.272856 121 H 13.383752 15.856080 2.790578 122 H 5.973290 14.452273 2.029117 123 H 7.727044 14.120474 1.974241 124 H 7.113842 15.750520 1.528081 125 H 11.588270 13.048196 1.276825 126 H 10.718480 13.060218 2.861688 127 H 10.429583 11.742535 1.689850 128 H 15.670378 15.857685 3.461640 129 H 16.400244 16.306796 5.034866 130 H 14.618453 16.132980 4.900816 131 H 14.079562 16.152350 9.457616 132 H 15.836669 16.528496 9.474728 133 H 15.009937 16.059532 10.996628 134 H 11.984570 9.955945 13.085965 135 H 13.509995 10.885723 13.166421 136 H 13.225345 9.734073 11.808526 137 H 16.635373 11.497497 11.317029 138 H 17.213666 9.883013 11.856287 139 H 15.475589 10.303611 11.987239 140 H 13.013910 4.553571 11.594957 141 H 13.945623 5.961712 12.195014 142 H 14.772560 4.394603 11.954018 143 H 13.767686 3.895723 2.938851 144 H 15.319924 4.649164 2.427717 145 H 13.806087 5.614872 2.443173 146 H 16.611300 11.262912 3.016911 147 H 15.399684 10.028662 2.545053 148 H 17.153213 9.633650 2.485624 149 H 12.656947 7.872384 3.039589 150 H 11.864759 8.843791 1.763209 151 H 12.395702 7.167741 1.399771 152 H 8.637252 2.538202 4.358018 153 H 9.643197 1.047900 4.374834 154 H 9.568304 2.056951 2.895239 155 H 13.253069 2.923641 9.267272 156 H 12.728458 1.211154 9.104071 157 H 12.588285 2.038844 10.689003 158 H 12.112400 7.447147 11.736857 159 H 11.436813 6.390301 13.031828 160 H 10.902553 8.094944 12.893381 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.650E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.374612 Norm of Displacement of Cartesian Coordinates: 0.431523 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 154 -18979.0029296 -0.0000844 0.000606 0.085483 Step 154 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.844269E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.606213E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.854831E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600882Ha -20.4184722Ha 1.49E-02 68.4m 1 Ef -18978.594593Ha -20.4121828Ha 1.17E-02 68.4m 2 Ef -18978.602580Ha -20.4201702Ha 2.54E-03 68.5m 3 Ef -18978.601878Ha -20.4194680Ha 1.24E-03 68.5m 4 Ef -18978.601769Ha -20.4193594Ha 8.49E-04 68.5m 5 Ef -18978.601728Ha -20.4193181Ha 5.63E-04 68.5m 6 Ef -18978.601726Ha -20.4193161Ha 9.03E-05 68.5m 7 Ef -18978.601745Ha -20.4193347Ha 4.05E-05 68.5m 8 Ef -18978.601750Ha -20.4193397Ha 1.94E-05 68.6m 9 Ef -18978.601751Ha -20.4193412Ha 1.12E-05 68.6m 10 Ef -18978.601752Ha -20.4193420Ha 6.72E-06 68.6m 11 Ef -18978.601753Ha -20.4193430Ha 2.58E-06 68.6m 12 Ef -18978.601753Ha -20.4193433Ha 1.17E-06 68.6m 13 Ef -18978.601754Ha -20.4193435Ha 7.15E-07 68.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17123Ha -4.659eV Energy of Lowest Unoccupied Molecular Orbital: -0.12091Ha -3.290eV 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 15.625520 19.714789 17.797964 0.000802 -0.001156 0.000959 df S 13.657106 21.477977 21.520704 -0.000530 0.000660 -0.000104 df Au 16.820592 20.940401 8.724858 -0.000395 0.000014 0.000565 df S 14.385377 21.050843 4.784183 0.000113 -0.000048 -0.000153 df Au 18.114393 24.228436 13.120609 0.000235 0.000272 0.000467 df Au 21.899852 26.523003 16.202417 0.001309 0.001975 0.002867 df Au 13.885874 25.597563 10.077991 -0.000658 0.004041 -0.000478 df Au 14.585034 15.575569 13.084540 0.000411 0.001722 0.001098 df Au 10.561452 17.854238 15.867608 -0.002974 -0.002248 -0.000467 df Au 15.470361 11.048777 10.219250 -0.002996 -0.002600 0.000440 df Au 23.242186 22.322350 13.493331 -0.001182 0.000546 -0.000789 df Au 26.609337 19.828048 16.446160 -0.000908 0.000645 0.000393 df Au 22.360812 26.567498 10.777823 0.000403 -0.002808 0.000340 df Au 27.223650 19.765712 11.056223 0.001766 -0.000538 -0.000987 df Au 13.616725 20.995802 12.953398 0.000068 -0.000691 0.000248 df S 7.759051 15.614209 18.658180 0.000014 -0.000221 0.000615 df S 30.972940 18.206046 9.026836 -0.000062 0.000065 0.000073 df Au 23.780269 16.390956 13.371136 -0.001124 -0.001440 0.000111 df Au 20.828419 20.498242 18.070976 -0.003829 0.003012 0.000404 df S 22.609847 22.273778 21.901994 0.001586 -0.001400 0.000162 df Au 21.991922 19.629511 9.056805 -0.000524 -0.000345 0.000082 df S 23.712192 21.587921 5.242993 0.000031 0.000128 0.000085 df Au 23.641324 11.869328 16.215536 0.000523 -0.000473 -0.000058 df S 22.092082 30.494430 8.489908 0.000463 -0.000501 -0.000451 df S 20.960065 30.351751 18.435717 -0.001077 0.000529 -0.001749 df Au 19.660969 12.828073 13.025851 -0.000005 0.000705 -0.000110 df S 27.221500 10.318893 18.588720 0.000521 -0.000252 -0.000374 df Au 24.184568 11.726344 10.835296 -0.001321 0.000701 0.000195 df S 27.839091 9.894419 8.857677 0.000422 0.000574 -0.000353 df S 30.583318 18.514129 18.259569 -0.000211 -0.000708 -0.001165 df Au 15.644970 10.861167 15.543061 0.003170 0.001889 -0.000096 df S 12.402442 8.181024 17.286034 -0.000108 -0.000020 -0.000038 df S 12.648991 8.863770 7.372040 -0.000096 -0.000247 -0.000451 df S 13.364013 29.242426 7.399593 -0.000110 -0.000215 -0.000005 df Au 18.716890 15.516078 17.680581 -0.001369 0.001256 0.000709 df S 18.501304 12.714999 21.292463 0.001602 -0.000480 0.000220 df Au 18.248894 15.808793 8.846646 -0.000047 0.000388 0.000738 df S 19.511920 13.604585 4.978279 0.000071 -0.000528 0.000023 df Au 13.324087 25.510223 15.333608 0.000256 -0.003950 -0.000769 df Au 10.441379 17.849201 10.493060 0.002433 0.002504 -0.000920 df S 7.002300 15.589253 8.587418 0.000958 -0.000443 0.001021 df S 12.250806 29.683683 16.851718 -0.000154 -0.000019 0.000430 df Au 10.127332 11.928567 17.952952 -0.000301 0.000072 -0.000315 df Au 9.844338 12.260899 7.940622 -0.000553 0.000174 -0.000163 df Au 16.600434 29.969793 17.688319 -0.000176 0.000101 0.000020 df Au 17.724338 29.828555 8.050108 0.000051 0.000178 0.000377 df Au 28.827754 14.466503 18.581972 0.000112 0.000208 0.000282 df Au 29.318585 14.088140 8.860867 -0.000744 -0.000298 0.000376 df Au 20.215442 9.805289 7.161636 -0.000094 0.000228 -0.000215 df S 20.866566 5.645524 8.597378 -0.000236 -0.000207 -0.000153 df Au 20.560100 5.713220 13.000357 0.000078 0.000032 0.000192 df Au 19.776964 9.052970 19.123523 -0.000108 -0.000217 -0.000475 df S 20.420938 5.020545 17.365109 -0.000372 -0.000084 -0.000039 df Au 26.406357 24.245001 7.580107 -0.000075 -0.000194 0.000221 df S 29.861447 26.401645 9.390224 0.000127 0.000234 0.000162 df Au 29.185444 26.366483 13.765072 -0.000119 -0.000125 -0.000162 df Au 25.844799 24.404486 19.735710 0.000852 -0.000482 -0.000176 df S 29.265662 26.753963 18.170998 -0.000233 0.000127 -0.000144 df Au 10.641694 22.232421 6.877106 -0.000082 0.000238 0.000087 df S 6.662253 23.544772 8.383360 0.000123 -0.000083 0.000123 df Au 6.889155 23.652606 12.801110 0.000023 0.000003 -0.000134 df Au 10.181583 22.766124 19.077918 -0.000091 -0.000154 -0.000121 df S 6.408594 24.162236 17.164808 -0.000226 0.000012 0.000008 df Au 18.935727 18.739083 13.401563 0.004122 -0.001260 -0.004066 df C 6.320649 16.835465 5.415045 -0.000393 0.000530 -0.000236 df C 13.874033 9.335836 4.156674 0.000010 0.000060 0.000109 df C 8.594819 16.517706 21.904393 0.000110 -0.000042 -0.000102 df C 13.265797 7.122262 20.480573 0.000031 -0.000039 -0.000072 df C 4.010367 21.844800 18.115100 0.000125 0.000149 -0.000021 df C 6.428523 26.887107 7.479649 0.000037 -0.000072 -0.000009 df C 13.883049 17.754217 3.828842 0.000025 -0.000068 0.000011 df C 15.597060 24.270755 22.198194 0.000072 0.000046 0.000013 df C 10.714806 29.571120 19.961591 0.000039 -0.000006 -0.000016 df C 21.314468 29.696372 21.830718 -0.000057 0.000044 0.000237 df C 23.238191 30.140288 5.229296 -0.000336 -0.000164 0.000072 df C 13.197981 28.124206 4.113981 0.000071 0.000034 0.000045 df C 21.127989 23.498268 3.952148 -0.000002 -0.000009 -0.000039 df C 29.471629 29.754818 8.598133 0.000025 -0.000192 -0.000031 df C 28.385071 30.067882 18.725169 0.000175 0.000293 0.000192 df C 24.178857 19.718984 23.627137 -0.000331 0.000021 -0.000164 df C 30.998147 19.710973 21.497411 -0.000324 0.000270 0.001327 df C 26.385603 9.604748 21.892305 -0.000273 0.001021 0.000345 df C 27.144540 9.113689 5.548946 0.000273 0.000009 0.000018 df C 30.955331 19.274054 5.723925 -0.000112 0.000141 0.000361 df C 22.646286 14.796551 4.113023 -0.000067 -0.000048 0.000053 df C 18.052098 3.909575 7.549957 0.000152 0.000293 0.000102 df C 23.672063 4.100811 18.164582 0.000533 -0.000045 -0.000033 df C 21.144520 13.654980 23.310214 0.000027 -0.000165 -0.000113 df H 5.147625 15.437798 4.428584 0.000245 -0.000181 -0.000111 df H 8.054975 17.189372 4.343615 0.000019 -0.000166 -0.000114 df H 5.276592 18.608179 5.664919 0.000016 -0.000025 0.000045 df H 12.395977 8.742608 2.828086 0.000012 -0.000010 -0.000005 df H 15.552700 8.138674 3.930164 -0.000011 -0.000040 -0.000054 df H 14.395367 11.309246 3.815924 0.000017 -0.000016 0.000003 df H 10.644210 16.538572 22.191509 -0.000017 -0.000000 0.000039 df H 7.710165 15.150490 23.188932 0.000010 -0.000023 0.000021 df H 7.826343 18.414512 22.244941 -0.000024 -0.000008 0.000014 df H 14.733472 5.672179 20.282053 0.000032 0.000006 0.000010 df H 11.569722 6.297726 21.345147 0.000023 -0.000023 0.000019 df H 13.970063 8.683949 21.640455 -0.000041 -0.000003 -0.000004 df H 3.802217 21.971816 20.174705 0.000013 0.000052 0.000042 df H 4.551577 19.921316 17.570508 -0.000032 0.000020 0.000023 df H 2.227887 22.378458 17.199326 -0.000017 0.000086 0.000063 df H 4.675650 27.634316 8.298862 0.000031 0.000021 0.000048 df H 6.326674 26.975939 5.410368 -0.000040 0.000004 0.000016 df H 8.052300 27.972363 8.168686 0.000023 0.000004 -0.000023 df H 13.226592 16.597767 5.418441 0.000022 0.000021 -0.000007 df H 15.691360 17.011555 3.138138 0.000010 0.000020 -0.000025 df H 12.482430 17.748290 2.299113 -0.000022 -0.000007 0.000033 df H 15.994302 25.364205 20.480456 0.000041 -0.000025 -0.000029 df H 17.380672 23.586677 23.007028 -0.000005 -0.000012 -0.000020 df H 14.594714 25.441748 23.586967 0.000023 -0.000000 -0.000007 df H 11.589467 28.166324 21.202539 0.000009 0.000001 0.000028 df H 8.727136 29.072250 19.646341 -0.000018 -0.000064 -0.000003 df H 10.851036 31.460057 20.808017 -0.000046 -0.000007 -0.000012 df H 20.526080 31.301903 22.880300 0.000019 0.000025 -0.000043 df H 23.342412 29.518373 22.223008 -0.000037 0.000021 -0.000024 df H 20.362323 27.942398 22.376088 0.000052 -0.000068 -0.000036 df H 22.720809 31.860376 4.192752 0.000010 0.000005 -0.000020 df H 22.413255 28.487317 4.308135 -0.000003 0.000047 0.000010 df H 25.299180 29.943112 5.287047 0.000062 0.000058 -0.000012 df H 11.316514 27.302887 3.817179 -0.000022 -0.000086 0.000027 df H 14.632583 26.686682 3.721801 -0.000019 0.000004 -0.000010 df H 13.466323 29.762242 2.870691 -0.000076 -0.000014 0.000003 df H 21.904517 24.664481 2.422596 0.000021 -0.000049 -0.000014 df H 20.245070 24.677701 5.409085 -0.000025 0.000066 -0.000004 df H 19.711376 22.194263 3.183400 -0.000010 -0.000009 0.000021 df H 29.638310 29.942485 6.539605 0.000013 0.000012 0.000017 df H 31.014535 30.794702 9.513536 -0.000002 0.000013 0.000025 df H 27.646429 30.483332 9.252042 -0.000018 0.000051 0.000007 df H 26.548234 30.513623 17.879202 -0.000013 -0.000008 -0.000009 df H 29.861568 31.255442 17.882647 -0.000077 -0.000034 -0.000097 df H 28.328210 30.370130 20.775618 -0.000130 -0.000071 -0.000012 df H 22.732304 18.776306 24.769450 0.000125 0.000075 -0.000054 df H 25.598210 20.559155 24.882407 -0.000071 -0.000007 0.000027 df H 25.057340 18.362758 22.333123 0.000160 0.000133 0.000020 df H 31.475225 21.723470 21.349339 0.000175 0.000131 0.000079 df H 32.571950 18.670233 22.359251 0.000032 -0.000054 -0.000032 df H 29.289698 19.474233 22.631674 0.000148 -0.000071 -0.000138 df H 24.547140 8.643159 21.920251 0.000090 -0.000287 0.000026 df H 26.300699 11.316559 23.045800 0.000169 -0.000097 0.000002 df H 27.857714 8.342845 22.631508 0.000037 -0.000215 -0.000022 df H 26.016689 7.374509 5.549443 -0.000184 0.000058 -0.000050 df H 28.950121 8.796936 4.580063 0.000002 0.000043 0.000003 df H 26.090332 10.622661 4.610526 -0.000022 -0.000038 -0.000009 df H 31.412356 21.296746 5.721607 0.000069 -0.000007 -0.000078 df H 29.116609 18.970724 4.825228 0.000076 -0.000039 0.000019 df H 32.427810 18.215638 4.715997 0.000031 0.000024 -0.000083 df H 23.910247 14.867914 5.753464 0.000036 0.000033 0.000004 df H 22.412215 16.706827 3.344571 0.000009 0.000027 -0.000027 df H 23.416129 13.540870 2.652887 0.000075 -0.000006 0.000033 df H 16.309736 4.790159 8.240440 -0.000003 -0.000036 -0.000031 df H 18.208148 1.971952 8.270737 -0.000008 -0.000056 -0.000106 df H 18.070612 3.880995 5.476878 0.000039 0.000003 -0.000031 df H 25.036277 5.523811 17.532130 -0.000158 -0.000040 0.000123 df H 24.043397 2.286028 17.234257 -0.000069 -0.000072 0.000039 df H 23.773556 3.862856 20.221969 -0.000051 0.000006 -0.000003 df H 22.822352 14.098145 22.185236 -0.000057 0.000108 0.000020 df H 21.540698 12.123954 24.650649 -0.000008 -0.000008 0.000075 df H 20.517356 15.338692 24.339967 -0.000027 -0.000058 -0.000091 df binding energy -20.8206195Ha -566.55812eV -13065.397kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1392844Ha Electrostatic = 5.0763694Ha Exchange-correlation = 7.3376491Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012759Ha ===================== Total DFT-D energy = -18979.0030295Ha Total Energy Binding E Time Iter Ef -18979.003030Ha -20.8206195Ha 68.8m 15 Df binding energy extrapolated to T=0K -20.8206195 Ha -566.55812 eV Evaluating last optimization step: Predicted energy change = -0.650E-04 Ha Actual energy change = -0.999E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.268669 10.432617 9.418277 2 S 7.227029 11.365656 11.388266 3 Au 8.901074 11.081183 4.616996 4 S 7.612414 11.139627 2.531681 5 Au 9.585724 12.821136 6.943127 6 Au 11.588902 14.035369 8.573950 7 Au 7.348088 13.545647 5.333043 8 Au 7.718068 8.242236 6.924041 9 Au 5.588880 9.448056 8.396776 10 Au 8.186563 5.846761 5.407794 11 Au 12.299235 11.812479 7.140363 12 Au 14.081055 10.492551 8.702933 13 Au 11.832832 14.058915 5.703379 14 Au 14.406135 10.459564 5.850701 15 Au 7.205660 11.110500 6.854643 16 S 4.105913 8.262684 9.873483 17 S 16.390174 9.634225 4.776796 18 Au 12.583977 8.673721 7.075700 19 Au 11.021925 10.847203 9.562749 20 S 11.964616 11.786776 11.590036 21 Au 11.637624 10.387490 4.792655 22 S 12.547952 11.423836 2.774472 23 Au 12.510450 6.280978 8.580892 24 S 11.690626 16.136957 4.492666 25 S 11.091589 16.061455 9.755761 26 Au 10.404137 6.788324 6.892984 27 S 14.404997 5.460523 9.836727 28 Au 12.797922 6.205314 5.733792 29 S 14.731812 5.235901 4.687281 30 S 16.183995 9.797255 9.662548 31 Au 8.278962 5.747482 8.225034 32 S 6.563090 4.329211 9.147375 33 S 6.693558 4.690505 3.901116 34 S 7.071931 15.474426 3.915696 35 Au 9.904552 8.210755 9.356161 36 S 9.790469 6.728488 11.267486 37 Au 9.656899 8.365653 4.681443 38 S 10.325264 7.199236 2.634392 39 Au 7.050803 13.499429 8.114196 40 Au 5.525340 9.445391 5.552688 41 S 3.705458 8.249477 4.544266 42 S 6.482847 15.707929 8.917545 43 Au 5.359153 6.312326 9.500293 44 Au 5.209399 6.488189 4.201996 45 Au 8.784572 15.859332 9.360255 46 Au 9.379316 15.784591 4.259934 47 Au 15.254991 7.655343 9.833156 48 Au 15.514727 7.455123 4.688969 49 Au 10.697551 5.188736 3.789775 50 S 11.042111 2.987483 4.549536 51 Au 10.879936 3.023306 6.879493 52 Au 10.465518 4.790625 10.119733 53 S 10.806295 2.656758 9.189220 54 Au 13.973643 12.829902 4.011220 55 S 15.801997 13.971149 4.969093 56 Au 15.444272 13.952542 7.284162 57 Au 13.676479 12.914298 10.443688 58 S 15.486722 14.157587 9.615678 59 Au 5.631342 11.764891 3.639208 60 S 3.525513 12.459357 4.436283 61 Au 3.645584 12.516420 6.774056 62 Au 5.387862 12.047314 10.095599 63 S 3.391282 12.786105 9.083225 64 Au 10.020355 9.916296 7.091802 65 C 3.344744 8.908945 2.865518 66 C 7.341822 4.940312 2.199617 67 C 4.548182 8.740794 11.591305 68 C 7.019958 3.768939 10.837853 69 C 2.122195 11.559770 9.586098 70 C 3.401828 14.228044 3.958060 71 C 7.346593 9.395127 2.026136 72 C 8.253609 12.843530 11.746778 73 C 5.670031 15.648363 10.563219 74 C 11.279131 15.714643 11.552318 75 C 12.297121 15.949554 2.767224 76 C 6.984071 14.882689 2.177025 77 C 11.180450 12.434748 2.091387 78 C 15.595714 15.745572 4.549936 79 C 15.020733 15.911238 9.908933 80 C 12.794900 10.434837 12.502942 81 C 16.403513 10.430598 11.375940 82 C 13.962660 5.082614 11.584909 83 C 14.364272 4.822757 2.936376 84 C 16.380856 10.199390 3.028970 85 C 11.983899 7.829997 2.176518 86 C 9.552759 2.068858 3.995265 87 C 12.526716 2.170056 9.612283 88 C 11.189198 7.225904 12.335234 89 H 2.724006 8.169331 2.343506 90 H 4.262509 9.096224 2.298542 91 H 2.792252 9.847024 2.997746 92 H 6.559669 4.626389 1.496559 93 H 8.230135 4.306801 2.079753 94 H 7.617700 5.984595 2.019300 95 H 5.632673 8.751835 11.743241 96 H 4.080043 8.017294 12.271055 97 H 4.141522 9.744540 11.771516 98 H 7.796617 3.001588 10.732800 99 H 6.122433 3.332613 11.295366 100 H 7.392639 4.595348 11.451636 101 H 2.012046 11.626984 10.675994 102 H 2.408591 10.541906 9.297913 103 H 1.178947 11.842170 9.101492 104 H 2.474248 14.623450 4.391568 105 H 3.347932 14.275052 2.863044 106 H 4.261094 14.802337 4.322683 107 H 6.999211 8.783160 2.867315 108 H 8.303510 9.002127 1.660631 109 H 6.605417 9.391991 1.216638 110 H 8.463820 13.422159 10.837791 111 H 9.197456 12.481532 12.174795 112 H 7.723190 13.463193 12.481685 113 H 6.132882 14.904977 11.219900 114 H 4.618202 15.384372 10.396396 115 H 5.742121 16.647945 11.011129 116 H 10.861934 16.564254 12.107733 117 H 12.352272 15.620450 11.759909 118 H 10.775277 14.786480 11.840916 119 H 12.023334 16.859785 2.218709 120 H 11.860584 15.074839 2.279767 121 H 13.387749 15.845212 2.797785 122 H 5.988441 14.448066 2.019964 123 H 7.743230 14.121984 1.969492 124 H 7.126071 15.749500 1.519104 125 H 11.591371 13.051881 1.281983 126 H 10.713230 13.058877 2.862365 127 H 10.430811 11.744698 1.684583 128 H 15.683918 15.844881 3.460610 129 H 16.412185 16.295854 5.034346 130 H 14.629860 16.131085 4.895970 131 H 14.048720 16.147114 9.461266 132 H 15.802061 16.539668 9.463090 133 H 14.990643 16.071181 10.993984 134 H 12.029417 9.935993 13.107429 135 H 13.545989 10.879437 13.167203 136 H 13.259773 9.717153 11.818180 137 H 16.655972 11.495565 11.297584 138 H 17.236334 9.879862 11.832006 139 H 15.499441 10.305320 11.976166 140 H 12.989787 4.573763 11.599697 141 H 13.917731 5.988465 12.195312 142 H 14.741668 4.414843 11.976078 143 H 13.767439 3.902422 2.936639 144 H 15.319744 4.655138 2.423665 145 H 13.806409 5.621270 2.439785 146 H 16.622703 11.269753 3.027744 147 H 15.407846 10.038875 2.553401 148 H 17.160058 9.639300 2.495598 149 H 12.652758 7.867761 3.044602 150 H 11.860034 8.840872 1.769871 151 H 12.391282 7.165520 1.403847 152 H 8.630741 2.534843 4.360653 153 H 9.635337 1.043512 4.376686 154 H 9.562556 2.053734 2.898239 155 H 13.248627 2.923075 9.277603 156 H 12.723218 1.209714 9.119976 157 H 12.580424 2.044136 10.701005 158 H 12.077069 7.460417 11.739921 159 H 11.398847 6.415720 13.044562 160 H 10.857317 8.116886 12.880156 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.711E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.349254 Norm of Displacement of Cartesian Coordinates: 0.402850 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 155 -18979.0030295 -0.0000999 0.000694 0.083153 Step 155 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.999311E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.694190E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.831533E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600981Ha -20.4185708Ha 1.49E-02 68.8m 1 Ef -18978.594535Ha -20.4121250Ha 1.17E-02 68.9m 2 Ef -18978.602529Ha -20.4201186Ha 2.54E-03 68.9m 3 Ef -18978.601823Ha -20.4194126Ha 1.23E-03 68.9m 4 Ef -18978.601715Ha -20.4193045Ha 8.50E-04 68.9m 5 Ef -18978.601673Ha -20.4192632Ha 5.64E-04 68.9m 6 Ef -18978.601671Ha -20.4192613Ha 9.01E-05 69.0m 7 Ef -18978.601690Ha -20.4192802Ha 3.99E-05 69.0m 8 Ef -18978.601695Ha -20.4192846Ha 1.86E-05 69.0m 9 Ef -18978.601696Ha -20.4192860Ha 1.10E-05 69.0m 10 Ef -18978.601697Ha -20.4192870Ha 6.79E-06 69.0m 11 Ef -18978.601698Ha -20.4192882Ha 2.44E-06 69.1m 12 Ef -18978.601699Ha -20.4192887Ha 1.03E-06 69.1m 13 Ef -18978.601699Ha -20.4192889Ha 6.37E-07 69.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17112Ha -4.657eV Energy of Lowest Unoccupied Molecular Orbital: -0.12093Ha -3.291eV 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 15.632779 19.730784 17.793917 0.000825 -0.001431 0.000837 df S 13.664068 21.500224 21.515423 -0.000714 0.000861 -0.000090 df Au 16.824639 20.940350 8.724537 -0.000347 -0.000064 0.000478 df S 14.391919 21.054690 4.783635 0.000229 -0.000013 -0.000053 df Au 18.107469 24.223317 13.128207 0.000178 0.000287 0.000705 df Au 21.880681 26.512766 16.217684 0.000951 0.002182 0.002998 df Au 13.890629 25.603631 10.068454 -0.000772 0.004178 -0.000621 df Au 14.584315 15.576078 13.081156 0.000535 0.001925 0.001230 df Au 10.568582 17.855968 15.865169 -0.003000 -0.002438 -0.000348 df Au 15.452757 11.041318 10.217904 -0.003120 -0.002761 0.000530 df Au 23.232149 22.315077 13.500169 -0.000830 0.000356 -0.001003 df Au 26.595270 19.818241 16.453276 -0.001011 0.000712 0.000290 df Au 22.357868 26.563068 10.792982 0.000337 -0.003032 0.000453 df Au 27.220516 19.768781 11.066130 0.001655 -0.000470 -0.000787 df Au 13.616760 20.996528 12.945461 0.000213 -0.000558 0.000188 df S 7.778446 15.622101 18.667737 0.000103 0.000033 0.000658 df S 30.975123 18.215640 9.037109 0.000004 -0.000071 0.000288 df Au 23.777184 16.383868 13.359297 -0.001059 -0.001117 -0.000081 df Au 20.844875 20.458964 18.091069 -0.003986 0.003305 0.000570 df S 22.637854 22.223600 21.919365 0.001692 -0.001578 0.000025 df Au 21.988569 19.618909 9.061546 -0.000647 -0.000559 0.000105 df S 23.703164 21.592880 5.252017 -0.000072 0.000310 0.000188 df Au 23.635186 11.859731 16.211444 0.000602 -0.000682 0.000030 df S 22.100767 30.494772 8.508541 0.000468 -0.000378 -0.000474 df S 20.965587 30.343910 18.455441 -0.000728 0.000548 -0.001672 df Au 19.657290 12.816769 13.018396 0.000072 0.000722 -0.000289 df S 27.210879 10.328601 18.602339 0.000855 0.000101 -0.000823 df Au 24.182600 11.712068 10.836174 -0.001357 0.000575 0.000228 df S 27.843405 9.903832 8.854978 0.000295 0.000645 -0.000386 df S 30.591751 18.511218 18.226799 -0.000318 -0.000657 -0.000899 df Au 15.636629 10.852094 15.534995 0.003212 0.001791 -0.000104 df S 12.383563 8.169471 17.259438 -0.000165 -0.000162 -0.000020 df S 12.642124 8.855143 7.361155 0.000022 -0.000344 -0.000517 df S 13.377684 29.243124 7.382821 0.000045 -0.000253 -0.000019 df Au 18.682379 15.501520 17.674599 -0.001113 0.001370 0.000887 df S 18.448045 12.711451 21.290117 0.001576 -0.000683 0.000060 df Au 18.236654 15.806096 8.850270 -0.000094 0.000532 0.000774 df S 19.508071 13.598512 4.985484 0.000072 -0.000512 -0.000033 df Au 13.313595 25.510854 15.320780 0.000273 -0.004074 -0.000888 df Au 10.438789 17.852174 10.487172 0.002261 0.002466 -0.001158 df S 7.002596 15.593186 8.583361 0.000864 0.000006 0.001431 df S 12.258415 29.686766 16.841685 -0.000072 -0.000038 0.000403 df Au 10.128558 11.927130 17.944366 -0.000271 0.000118 -0.000310 df Au 9.839661 12.254405 7.937620 -0.000436 -0.000091 -0.000217 df Au 16.604943 29.965596 17.693272 -0.000366 -0.000026 0.000004 df Au 17.734005 29.826623 8.055244 -0.000113 0.000113 0.000451 df Au 28.834395 14.467523 18.578676 0.000244 0.000110 0.000256 df Au 29.324167 14.098035 8.863192 -0.000559 -0.000040 0.000367 df Au 20.210435 9.799040 7.171038 -0.000056 0.000271 -0.000199 df S 20.856434 5.635699 8.603893 -0.000333 -0.000283 -0.000128 df Au 20.554568 5.702004 13.006923 0.000107 -0.000176 0.000169 df Au 19.756738 9.059482 19.125881 -0.000288 -0.000063 -0.000523 df S 20.413958 5.026837 17.374192 -0.000396 0.000203 0.000027 df Au 26.402285 24.243537 7.588793 -0.000060 -0.000285 0.000180 df S 29.863032 26.390890 9.399091 0.000085 0.000209 0.000026 df Au 29.178003 26.368496 13.773969 -0.000050 -0.000189 -0.000091 df Au 25.841705 24.392148 19.742395 0.000882 -0.000481 -0.000328 df S 29.244143 26.770032 18.179556 -0.000344 0.000215 0.000056 df Au 10.645741 22.237878 6.873231 -0.000044 0.000379 0.000050 df S 6.664777 23.549215 8.379653 -0.000031 -0.000195 0.000087 df Au 6.891659 23.653826 12.799267 0.000025 -0.000019 0.000076 df Au 10.183500 22.779590 19.076892 -0.000199 -0.000131 -0.000153 df S 6.409778 24.166512 17.161872 0.000003 0.000079 -0.000066 df Au 18.934691 18.732681 13.411412 0.004021 -0.001436 -0.003876 df C 6.332328 16.831129 5.403657 -0.000458 0.000277 -0.000607 df C 13.873831 9.336112 4.149786 -0.000008 0.000090 0.000108 df C 8.634672 16.517262 21.909718 0.000067 -0.000130 -0.000292 df C 13.244386 7.092680 20.448593 0.000026 -0.000013 -0.000116 df C 4.012455 21.848380 18.115663 -0.000011 0.000015 0.000021 df C 6.440240 26.893622 7.478866 0.000107 -0.000007 0.000010 df C 13.889321 17.758521 3.825466 0.000051 -0.000140 -0.000046 df C 15.609325 24.289805 22.191072 0.000188 0.000116 -0.000018 df C 10.710957 29.577475 19.946321 -0.000030 -0.000020 0.000008 df C 21.309952 29.679946 21.848919 -0.000018 0.000035 0.000054 df C 23.253700 30.141393 5.249664 -0.000195 -0.000122 0.000027 df C 13.224092 28.119036 4.098632 0.000050 0.000081 -0.000017 df C 21.123652 23.507889 3.959566 -0.000010 -0.000014 -0.000077 df C 29.493964 29.744425 8.596266 0.000134 -0.000003 -0.000024 df C 28.343809 30.079758 18.723089 0.000309 0.000257 0.000075 df C 24.241482 19.688009 23.643182 -0.000176 -0.000049 -0.000285 df C 31.039933 19.717181 21.454694 0.000019 -0.000248 0.001083 df C 26.341521 9.633639 21.904138 -0.000589 0.001623 0.000900 df C 27.145491 9.115079 5.549060 0.000125 -0.000098 0.000037 df C 30.951884 19.280952 5.731880 -0.000097 0.000218 0.000215 df C 22.641637 14.793846 4.121819 -0.000028 -0.000026 0.000044 df C 18.040102 3.903212 7.557529 0.000203 0.000347 0.000099 df C 23.661937 4.101822 18.180688 0.000502 -0.000291 -0.000082 df C 21.074970 13.685163 23.314425 0.000098 -0.000089 -0.000024 df H 5.171068 15.427326 4.412647 0.000236 -0.000131 -0.000047 df H 8.072374 17.194840 4.345127 0.000089 -0.000024 -0.000018 df H 5.278133 18.599099 5.645607 0.000031 -0.000013 0.000062 df H 12.400905 8.741162 2.816306 0.000028 -0.000012 -0.000003 df H 15.556292 8.143602 3.926184 -0.000003 -0.000049 -0.000053 df H 14.391450 11.311260 3.813280 0.000019 -0.000007 -0.000006 df H 10.685765 16.536014 22.185671 -0.000006 0.000011 0.000061 df H 7.756161 15.148985 23.197330 0.000012 -0.000013 0.000042 df H 7.869917 18.414121 22.258636 -0.000035 -0.000008 0.000031 df H 14.711040 5.642542 20.243464 0.000029 0.000003 0.000010 df H 11.547439 6.265040 21.308447 0.000039 -0.000021 0.000014 df H 13.948992 8.648010 21.616665 -0.000046 -0.000000 -0.000003 df H 3.805868 21.977362 20.175262 0.000024 0.000068 0.000044 df H 4.554807 19.925058 17.572313 -0.000034 0.000071 0.000020 df H 2.229762 22.381108 17.199995 0.000013 0.000100 0.000063 df H 4.688205 27.645571 8.295766 0.000014 0.000052 0.000029 df H 6.341804 26.984035 5.409452 -0.000033 0.000005 0.000002 df H 8.066181 27.973687 8.170522 0.000008 -0.000008 -0.000025 df H 13.231493 16.601652 5.414170 0.000019 0.000027 -0.000001 df H 15.698009 17.015867 3.136024 -0.000006 0.000032 -0.000012 df H 12.489835 17.753795 2.294778 -0.000020 -0.000009 0.000044 df H 16.005778 25.382923 20.472991 0.000007 -0.000046 -0.000020 df H 17.391836 23.601016 22.998705 -0.000020 -0.000023 0.000026 df H 14.610649 25.461818 23.581646 0.000020 -0.000025 0.000013 df H 11.582041 28.174516 21.191875 0.000023 0.000008 0.000025 df H 8.724585 29.077455 19.625129 -0.000005 -0.000077 0.000001 df H 10.843676 31.467527 20.790804 -0.000049 -0.000008 -0.000002 df H 20.531327 31.288913 22.900619 0.000025 0.000020 -0.000023 df H 23.335522 29.486733 22.246017 -0.000057 0.000041 0.000006 df H 20.343652 27.932558 22.389819 0.000023 -0.000053 -0.000020 df H 22.746312 31.865578 4.214936 0.000004 0.000003 -0.000015 df H 22.422740 28.493853 4.323763 -0.000035 0.000017 -0.000028 df H 25.313259 29.933370 5.311923 0.000017 0.000037 0.000008 df H 11.346482 27.289711 3.799469 -0.000015 -0.000113 0.000058 df H 14.664959 26.686040 3.712409 -0.000008 -0.000005 -0.000014 df H 13.489652 29.756200 2.853656 -0.000064 -0.000019 0.000029 df H 21.907542 24.682004 2.439928 0.000025 -0.000062 -0.000022 df H 20.233891 24.679606 5.418478 -0.000008 0.000032 -0.000005 df H 19.711915 22.206962 3.177055 0.000017 -0.000008 0.000013 df H 29.665549 29.923708 6.537390 -0.000019 -0.000022 0.000010 df H 31.040900 30.778060 9.511737 -0.000016 -0.000011 0.000014 df H 27.671451 30.484994 9.243965 -0.000042 0.000035 -0.000036 df H 26.497795 30.507372 17.887478 -0.000052 -0.000016 0.000030 df H 29.805290 31.274581 17.865278 -0.000125 -0.000025 -0.000078 df H 28.297940 30.391396 20.772527 -0.000143 -0.000057 0.000014 df H 22.813367 18.741648 24.806531 0.000108 0.000086 0.000135 df H 25.664277 20.547463 24.881476 -0.000169 0.000054 0.000122 df H 25.118354 18.330970 22.348902 0.000110 0.000125 0.000010 df H 31.516518 21.729362 21.295934 0.000017 0.000252 0.000160 df H 32.619648 18.678035 22.306794 0.000009 0.000004 -0.000089 df H 29.339646 19.492296 22.604007 -0.000004 0.000128 -0.000206 df H 24.503863 8.670133 21.916713 0.000284 -0.000606 0.000016 df H 26.246211 11.352769 23.044166 0.000213 -0.000178 -0.000222 df H 27.800890 8.369496 22.665922 -0.000137 -0.000611 -0.000049 df H 26.019565 7.374767 5.555553 -0.000134 0.000037 -0.000029 df H 28.950325 8.797401 4.578841 0.000021 0.000042 -0.000017 df H 26.089897 10.621664 4.608383 0.000038 -0.000014 -0.000012 df H 31.411766 21.302875 5.727009 0.000068 -0.000033 -0.000058 df H 29.110496 18.978411 4.837832 0.000011 -0.000081 -0.000015 df H 32.420271 18.218820 4.721712 0.000021 -0.000007 -0.000109 df H 23.905964 14.861759 5.762040 0.000025 0.000017 0.000002 df H 22.406651 16.705725 3.357659 0.000006 0.000041 -0.000023 df H 23.411023 13.541556 2.658551 0.000053 0.000004 0.000029 df H 16.298777 4.785831 8.248034 -0.000001 -0.000030 -0.000021 df H 18.194327 1.965531 8.278761 0.000001 -0.000073 -0.000106 df H 18.058140 3.873472 5.484485 0.000042 -0.000028 -0.000018 df H 25.030885 5.519386 17.545063 -0.000100 0.000016 0.000090 df H 24.029283 2.282797 17.257463 -0.000078 -0.000042 0.000093 df H 23.761224 3.870807 20.239076 -0.000031 0.000003 0.000013 df H 22.756535 14.122661 22.193134 -0.000117 0.000155 0.000003 df H 21.468298 12.170790 24.674455 -0.000100 -0.000031 0.000077 df H 20.434202 15.379451 24.318895 -0.000048 -0.000051 -0.000056 df binding energy -20.8207286Ha -566.56109eV -13065.465kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1448007Ha Electrostatic = 5.0823474Ha Exchange-correlation = 7.3372421Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4014398Ha ===================== Total DFT-D energy = -18979.0031387Ha Total Energy Binding E Time Iter Ef -18979.003139Ha -20.8207286Ha 69.2m 15 Df binding energy extrapolated to T=0K -20.8207286 Ha -566.56109 eV Evaluating last optimization step: Predicted energy change = -0.711E-04 Ha Actual energy change = -0.109E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.272510 10.441081 9.416136 2 S 7.230714 11.377428 11.385472 3 Au 8.903216 11.081156 4.616826 4 S 7.615876 11.141662 2.531391 5 Au 9.582060 12.818428 6.947148 6 Au 11.578758 14.029952 8.582029 7 Au 7.350604 13.548858 5.327996 8 Au 7.717687 8.242505 6.922250 9 Au 5.592653 9.448971 8.395486 10 Au 8.177247 5.842814 5.407082 11 Au 12.293924 11.808630 7.143982 12 Au 14.073611 10.487361 8.706699 13 Au 11.831274 14.056570 5.711400 14 Au 14.404477 10.461188 5.855944 15 Au 7.205679 11.110884 6.850443 16 S 4.116176 8.266860 9.878541 17 S 16.391329 9.639301 4.782232 18 Au 12.582344 8.669970 7.069435 19 Au 11.030633 10.826418 9.573381 20 S 11.979436 11.760223 11.599229 21 Au 11.635850 10.381880 4.795164 22 S 12.543174 11.426460 2.779248 23 Au 12.507202 6.275899 8.578727 24 S 11.695222 16.137139 4.502526 25 S 11.094511 16.057306 9.766199 26 Au 10.402190 6.782342 6.889039 27 S 14.399377 5.465660 9.843934 28 Au 12.796881 6.197759 5.734257 29 S 14.734095 5.240882 4.685853 30 S 16.188458 9.795715 9.645206 31 Au 8.274548 5.742681 8.220765 32 S 6.553099 4.323098 9.133301 33 S 6.689924 4.685940 3.895356 34 S 7.079165 15.474795 3.906821 35 Au 9.886289 8.203051 9.352995 36 S 9.762285 6.726610 11.266245 37 Au 9.650422 8.364226 4.683361 38 S 10.323227 7.196023 2.638204 39 Au 7.045251 13.499762 8.107408 40 Au 5.523969 9.446963 5.549572 41 S 3.705614 8.251559 4.542119 42 S 6.486874 15.709560 8.912236 43 Au 5.359802 6.311565 9.495749 44 Au 5.206924 6.484752 4.200407 45 Au 8.786957 15.857110 9.362876 46 Au 9.384431 15.783569 4.262652 47 Au 15.258505 7.655883 9.831412 48 Au 15.517681 7.460359 4.690199 49 Au 10.694902 5.185429 3.794750 50 S 11.036750 2.982284 4.552984 51 Au 10.877009 3.017371 6.882967 52 Au 10.454815 4.794071 10.120980 53 S 10.802601 2.660088 9.194026 54 Au 13.971488 12.829127 4.015816 55 S 15.802836 13.965458 4.973785 56 Au 15.440334 13.953607 7.288870 57 Au 13.674841 12.907769 10.447226 58 S 15.475334 14.166091 9.620207 59 Au 5.633483 11.767778 3.637157 60 S 3.526848 12.461708 4.434322 61 Au 3.646909 12.517065 6.773080 62 Au 5.388876 12.054440 10.095056 63 S 3.391909 12.788367 9.081671 64 Au 10.019807 9.912908 7.097014 65 C 3.350924 8.906650 2.859492 66 C 7.341715 4.940458 2.195972 67 C 4.569271 8.740559 11.594124 68 C 7.008627 3.753285 10.820930 69 C 2.123299 11.561665 9.586396 70 C 3.408028 14.231492 3.957646 71 C 7.349912 9.397405 2.024349 72 C 8.260099 12.853611 11.743009 73 C 5.667994 15.651726 10.555139 74 C 11.276741 15.705951 11.561950 75 C 12.305328 15.950138 2.778003 76 C 6.997888 14.879953 2.168903 77 C 11.178155 12.439839 2.095312 78 C 15.607534 15.740072 4.548948 79 C 14.998898 15.917522 9.907832 80 C 12.828040 10.418445 12.511433 81 C 16.425625 10.433883 11.353335 82 C 13.939333 5.097902 11.591171 83 C 14.364775 4.823492 2.936436 84 C 16.379032 10.203041 3.033180 85 C 11.981438 7.828566 2.181173 86 C 9.546411 2.065491 3.999272 87 C 12.521358 2.170591 9.620806 88 C 11.152394 7.241876 12.337462 89 H 2.736411 8.163789 2.335072 90 H 4.271716 9.099117 2.299342 91 H 2.793067 9.842219 2.987527 92 H 6.562276 4.625624 1.490325 93 H 8.232035 4.309409 2.077647 94 H 7.615628 5.985661 2.017901 95 H 5.654664 8.750482 11.740152 96 H 4.104384 8.016498 12.275499 97 H 4.164581 9.744333 11.778763 98 H 7.784747 2.985905 10.712380 99 H 6.110642 3.315316 11.275945 100 H 7.381489 4.576330 11.439046 101 H 2.013979 11.629919 10.676289 102 H 2.410300 10.543887 9.298868 103 H 1.179939 11.843572 9.101846 104 H 2.480891 14.629406 4.389930 105 H 3.355938 14.279336 2.862559 106 H 4.268439 14.803037 4.323654 107 H 7.001804 8.785216 2.865055 108 H 8.307028 9.004409 1.659512 109 H 6.609336 9.394904 1.214344 110 H 8.469893 13.432065 10.833840 111 H 9.203363 12.489120 12.170391 112 H 7.731623 13.473814 12.478870 113 H 6.128952 14.909312 11.214257 114 H 4.616851 15.387126 10.385171 115 H 5.738226 16.651898 11.002020 116 H 10.864710 16.557379 12.118486 117 H 12.348626 15.603707 11.772085 118 H 10.765397 14.781273 11.848182 119 H 12.036830 16.862538 2.230448 120 H 11.865603 15.078298 2.288037 121 H 13.395200 15.840057 2.810949 122 H 6.004300 14.441093 2.010592 123 H 7.760362 14.121644 1.964522 124 H 7.138417 15.746303 1.510090 125 H 11.592972 13.061154 1.291154 126 H 10.707314 13.059885 2.867335 127 H 10.431096 11.751418 1.681225 128 H 15.698333 15.834945 3.459438 129 H 16.426137 16.287048 5.033394 130 H 14.643101 16.131964 4.891695 131 H 14.022029 16.143806 9.465646 132 H 15.772280 16.549796 9.453898 133 H 14.974625 16.082434 10.992348 134 H 12.072314 9.917653 13.127051 135 H 13.580950 10.873249 13.166710 136 H 13.292061 9.700332 11.826529 137 H 16.677823 11.498683 11.269323 138 H 17.261574 9.883990 11.804247 139 H 15.525872 10.314879 11.961525 140 H 12.966886 4.588037 11.597825 141 H 13.888897 6.007626 12.194448 142 H 14.711598 4.428947 11.994289 143 H 13.768961 3.902559 2.939872 144 H 15.319852 4.655384 2.423019 145 H 13.806179 5.620743 2.438651 146 H 16.622391 11.272996 3.030603 147 H 15.404611 10.042942 2.560070 148 H 17.156068 9.640984 2.498622 149 H 12.650491 7.864504 3.049140 150 H 11.857089 8.840289 1.776796 151 H 12.388580 7.165883 1.406845 152 H 8.624941 2.532553 4.364672 153 H 9.628023 1.040114 4.380932 154 H 9.555956 2.049753 2.902264 155 H 13.245774 2.920733 9.284448 156 H 12.715749 1.208004 9.132256 157 H 12.573898 2.048343 10.710058 158 H 12.042240 7.473390 11.744101 159 H 11.360534 6.440505 13.057159 160 H 10.813314 8.138455 12.869005 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.812E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.299196 Norm of Displacement of Cartesian Coordinates: 0.360702 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 156 -18979.0031387 -0.0001092 0.000622 0.070210 Step 156 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.109168E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.622440E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.702099E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601133Ha -20.4187229Ha 1.49E-02 69.3m 1 Ef -18978.594487Ha -20.4120766Ha 1.16E-02 69.3m 2 Ef -18978.602487Ha -20.4200768Ha 2.54E-03 69.3m 3 Ef -18978.601774Ha -20.4193643Ha 1.23E-03 69.3m 4 Ef -18978.601667Ha -20.4192570Ha 8.52E-04 69.4m 5 Ef -18978.601625Ha -20.4192153Ha 5.65E-04 69.4m 6 Ef -18978.601624Ha -20.4192136Ha 8.99E-05 69.4m 7 Ef -18978.601643Ha -20.4192325Ha 3.96E-05 69.4m 8 Ef -18978.601647Ha -20.4192368Ha 1.83E-05 69.4m 9 Ef -18978.601648Ha -20.4192381Ha 1.09E-05 69.5m 10 Ef -18978.601649Ha -20.4192392Ha 6.44E-06 69.5m 11 Ef -18978.601651Ha -20.4192405Ha 2.31E-06 69.5m 12 Ef -18978.601651Ha -20.4192411Ha 9.79E-07 69.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17101Ha -4.653eV Energy of Lowest Unoccupied Molecular Orbital: -0.12090Ha -3.290eV 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 15.637301 19.742547 17.789408 0.000720 -0.001646 0.000685 df S 13.667469 21.513373 21.509489 -0.000837 0.001014 -0.000190 df Au 16.828727 20.938111 8.724264 -0.000293 -0.000123 0.000326 df S 14.397434 21.052973 4.783532 0.000347 0.000001 0.000046 df Au 18.102370 24.217002 13.136246 0.000090 0.000288 0.000898 df Au 21.865597 26.506263 16.231708 0.000708 0.002378 0.003115 df Au 13.895701 25.605461 10.062647 -0.000839 0.004224 -0.000629 df Au 14.582958 15.574022 13.077889 0.000604 0.002024 0.001352 df Au 10.574002 17.855813 15.862431 -0.003026 -0.002630 -0.000197 df Au 15.440411 11.035794 10.216760 -0.003301 -0.002908 0.000456 df Au 23.223490 22.309062 13.507396 -0.000427 0.000133 -0.001257 df Au 26.584388 19.811614 16.458345 -0.001175 0.000765 0.000089 df Au 22.354801 26.559945 10.809038 0.000240 -0.003352 0.000663 df Au 27.217053 19.771170 11.078377 0.001316 -0.000417 -0.000280 df Au 13.616466 20.995386 12.940265 0.000308 -0.000453 0.000281 df S 7.790085 15.628093 18.669013 0.000228 0.000339 0.000602 df S 30.972101 18.220586 9.039264 0.000186 -0.000194 0.000429 df Au 23.775471 16.378117 13.351458 -0.000904 -0.000696 -0.000199 df Au 20.858362 20.421174 18.109023 -0.004029 0.003483 0.000774 df S 22.663212 22.180861 21.931210 0.001737 -0.001591 -0.000200 df Au 21.987657 19.611028 9.066558 -0.000657 -0.000698 0.000111 df S 23.696556 21.602143 5.261794 -0.000123 0.000444 0.000253 df Au 23.633140 11.850841 16.209729 0.000804 -0.000927 0.000171 df S 22.107238 30.498389 8.529536 0.000436 -0.000211 -0.000465 df S 20.969309 30.337018 18.476934 -0.000504 0.000580 -0.001576 df Au 19.656241 12.805232 13.013039 0.000144 0.000634 -0.000400 df S 27.204022 10.339170 18.615447 0.001005 0.000522 -0.001006 df Au 24.182973 11.697742 10.839387 -0.001370 0.000397 0.000225 df S 27.847356 9.904045 8.858084 0.000081 0.000563 -0.000448 df S 30.600896 18.511465 18.194760 -0.000298 -0.000384 -0.000205 df Au 15.631490 10.844833 15.531143 0.003266 0.001708 -0.000007 df S 12.370836 8.161238 17.243682 -0.000213 -0.000266 0.000009 df S 12.637359 8.850988 7.355030 0.000195 -0.000355 -0.000455 df S 13.390607 29.239164 7.368148 0.000176 -0.000263 0.000002 df Au 18.649713 15.487332 17.669464 -0.000936 0.001445 0.001078 df S 18.399990 12.709272 21.288884 0.001483 -0.000906 -0.000284 df Au 18.227097 15.803005 8.851579 -0.000240 0.000637 0.000621 df S 19.509161 13.596865 4.989821 0.000081 -0.000391 -0.000074 df Au 13.307292 25.509502 15.312280 0.000319 -0.004115 -0.000978 df Au 10.437282 17.852660 10.481667 0.002183 0.002463 -0.001313 df S 6.999444 15.598600 8.577502 0.000581 0.000532 0.001583 df S 12.266304 29.687849 16.831383 0.000040 -0.000094 0.000351 df Au 10.130442 11.926953 17.936497 -0.000178 0.000135 -0.000318 df Au 9.834743 12.250448 7.935729 -0.000247 -0.000428 -0.000279 df Au 16.609061 29.960543 17.699498 -0.000496 -0.000146 0.000001 df Au 17.742611 29.826932 8.055101 -0.000284 0.000092 0.000407 df Au 28.838987 14.471943 18.576734 0.000300 -0.000031 0.000029 df Au 29.329490 14.100609 8.867382 -0.000293 0.000292 0.000413 df Au 20.208889 9.796432 7.178030 0.000008 0.000248 -0.000124 df S 20.848890 5.630171 8.608987 -0.000308 -0.000269 -0.000031 df Au 20.551033 5.698062 13.011487 0.000110 -0.000327 0.000084 df Au 19.739043 9.067983 19.128869 -0.000550 0.000190 -0.000541 df S 20.410339 5.036633 17.380822 -0.000213 0.000428 0.000145 df Au 26.401747 24.246769 7.596615 -0.000031 -0.000308 0.000072 df S 29.867821 26.385625 9.405989 0.000011 0.000145 -0.000168 df Au 29.176468 26.375317 13.781694 0.000075 -0.000171 0.000011 df Au 25.838989 24.383277 19.747577 0.000794 -0.000516 -0.000381 df S 29.226218 26.786232 18.187360 -0.000445 0.000373 0.000267 df Au 10.649642 22.239426 6.869912 0.000020 0.000428 0.000004 df S 6.666946 23.552429 8.374613 -0.000186 -0.000269 -0.000010 df Au 6.893702 23.655180 12.796388 0.000007 -0.000039 0.000301 df Au 10.183511 22.789202 19.076515 -0.000291 -0.000123 -0.000131 df S 6.411486 24.170942 17.158173 0.000293 0.000174 -0.000130 df Au 18.932985 18.725423 13.420841 0.003874 -0.001552 -0.003575 df C 6.342370 16.827950 5.391768 -0.000308 -0.000158 -0.000857 df C 13.875050 9.337730 4.146738 -0.000024 0.000104 0.000073 df C 8.656240 16.515843 21.909558 -0.000012 -0.000208 -0.000393 df C 13.228349 7.074075 20.430244 0.000024 0.000018 -0.000113 df C 4.013587 21.852367 18.113504 -0.000158 -0.000133 0.000070 df C 6.450861 26.898556 7.475876 0.000128 0.000081 0.000035 df C 13.892074 17.757192 3.824683 0.000052 -0.000174 -0.000090 df C 15.616094 24.299833 22.187657 0.000253 0.000144 -0.000045 df C 10.705781 29.584828 19.930049 -0.000098 -0.000045 0.000029 df C 21.302893 29.660635 21.867968 0.000021 0.000007 -0.000182 df C 23.274905 30.151445 5.274516 0.000039 0.000005 -0.000051 df C 13.246624 28.109367 4.085387 -0.000003 0.000090 -0.000074 df C 21.120519 23.524104 3.973510 0.000002 -0.000025 -0.000070 df C 29.517398 29.739912 8.594872 0.000208 0.000215 -0.000005 df C 28.310049 30.092073 18.721166 0.000317 0.000091 -0.000071 df C 24.296108 19.658282 23.650183 0.000062 -0.000042 -0.000313 df C 31.084730 19.736584 21.405047 0.000399 -0.000655 0.000441 df C 26.306876 9.647785 21.912016 -0.000656 0.001531 0.001183 df C 27.145700 9.104552 5.555757 -0.000115 -0.000210 0.000052 df C 30.932824 19.278361 5.729978 -0.000030 0.000224 -0.000087 df C 22.642310 14.795350 4.128672 0.000027 0.000022 -0.000002 df C 18.029008 3.900128 7.567161 0.000193 0.000261 0.000050 df C 23.654084 4.103581 18.190094 0.000256 -0.000482 -0.000083 df C 21.014397 13.710490 23.318058 0.000101 -0.000003 0.000078 df H 5.190396 15.419927 4.396476 0.000125 -0.000022 0.000055 df H 8.087415 17.201677 4.345681 0.000121 0.000175 0.000142 df H 5.278709 18.591622 5.625219 0.000015 -0.000011 0.000046 df H 12.407058 8.740021 2.809096 0.000036 -0.000007 -0.000003 df H 15.561374 8.149788 3.927549 0.000008 -0.000051 -0.000031 df H 14.389029 11.314291 3.812780 0.000026 0.000001 -0.000016 df H 10.708297 16.532719 22.179374 0.000020 0.000019 0.000045 df H 7.780435 15.146022 23.197312 0.000012 -0.000002 0.000043 df H 7.894031 18.412625 22.264398 -0.000035 -0.000020 0.000037 df H 14.693935 5.623383 20.221749 0.000022 0.000007 0.000005 df H 11.530116 6.245082 21.286184 0.000050 -0.000022 -0.000006 df H 13.933252 8.625216 21.603616 -0.000035 -0.000005 0.000006 df H 3.806934 21.982876 20.172957 0.000032 0.000075 0.000043 df H 4.557274 19.929247 17.571393 -0.000035 0.000121 0.000018 df H 2.231368 22.384237 17.196617 0.000036 0.000100 0.000057 df H 4.698457 27.654124 8.288776 0.000001 0.000067 0.000009 df H 6.357784 26.989977 5.406237 -0.000012 -0.000001 -0.000013 df H 8.077790 27.974349 8.171481 0.000000 -0.000022 -0.000023 df H 13.231715 16.601195 5.413049 0.000017 0.000018 0.000012 df H 15.700509 17.012345 3.137182 -0.000026 0.000032 0.000003 df H 12.493976 17.753876 2.292781 -0.000016 -0.000011 0.000044 df H 16.011935 25.395142 20.470864 -0.000024 -0.000056 -0.000007 df H 17.397816 23.606840 22.993813 -0.000026 -0.000031 0.000067 df H 14.619848 25.470869 23.580804 0.000020 -0.000044 0.000024 df H 11.571685 28.183846 21.181409 0.000035 0.000019 0.000014 df H 8.720482 29.085146 19.602358 0.000012 -0.000069 0.000011 df H 10.836181 31.476441 20.771394 -0.000053 -0.000004 0.000004 df H 20.531376 31.270488 22.923772 0.000004 -0.000004 0.000011 df H 23.326104 29.453864 22.270666 -0.000053 0.000056 0.000043 df H 20.323750 27.918568 22.402058 -0.000022 -0.000012 0.000007 df H 22.776718 31.880052 4.242689 -0.000011 -0.000003 0.000003 df H 22.442631 28.508874 4.340504 -0.000061 -0.000035 -0.000058 df H 25.332992 29.935767 5.345506 -0.000054 -0.000014 0.000035 df H 11.372186 27.273662 3.784367 -0.000000 -0.000120 0.000072 df H 14.692848 26.680250 3.704355 0.000016 0.000000 -0.000016 df H 13.510056 29.745610 2.838742 -0.000045 -0.000016 0.000044 df H 21.909554 24.708644 2.464709 0.000013 -0.000060 -0.000037 df H 20.226211 24.686082 5.437314 0.000018 -0.000010 -0.000005 df H 19.712217 22.227998 3.177192 0.000045 0.000004 0.000003 df H 29.692600 29.912620 6.535714 -0.000035 -0.000051 -0.000008 df H 31.068443 30.767363 9.510147 -0.000030 -0.000032 -0.000008 df H 27.697708 30.490587 9.238427 -0.000053 -0.000004 -0.000077 df H 26.457289 30.505984 17.893438 -0.000092 -0.000021 0.000057 df H 29.761018 31.291682 17.852356 -0.000120 -0.000004 -0.000042 df H 28.273382 30.412419 20.769571 -0.000082 -0.000001 0.000025 df H 22.882442 18.709828 24.830566 0.000027 0.000048 0.000278 df H 25.724788 20.530047 24.873065 -0.000172 0.000085 0.000175 df H 25.167080 18.299831 22.353248 0.000010 0.000049 -0.000006 df H 31.561250 21.747046 21.225724 -0.000178 0.000241 0.000169 df H 32.670674 18.702557 22.251051 -0.000040 0.000058 -0.000123 df H 29.394374 19.529763 22.573411 -0.000154 0.000284 -0.000226 df H 24.469507 8.683892 21.907511 0.000373 -0.000676 -0.000013 df H 26.198995 11.370099 23.045494 0.000185 -0.000188 -0.000375 df H 27.757108 8.383293 22.690562 -0.000274 -0.000776 -0.000055 df H 26.023616 7.362052 5.570364 -0.000016 0.000010 0.000012 df H 28.949766 8.785762 4.584188 0.000038 0.000006 -0.000029 df H 26.087714 10.607548 4.611897 0.000111 0.000040 -0.000014 df H 31.392837 21.300170 5.719900 0.000033 -0.000040 -0.000001 df H 29.086424 18.974611 4.846061 -0.000060 -0.000076 -0.000041 df H 32.395641 18.212843 4.715416 -0.000001 -0.000036 -0.000083 df H 23.906949 14.858165 5.768752 -0.000004 -0.000000 0.000004 df H 22.406771 16.709367 3.370268 -0.000001 0.000039 -0.000010 df H 23.410441 13.547131 2.661299 0.000010 0.000017 0.000020 df H 16.289750 4.786534 8.258118 -0.000006 -0.000005 -0.000013 df H 18.181491 1.963655 8.291967 0.000004 -0.000058 -0.000076 df H 18.044570 3.866833 5.494183 0.000018 -0.000040 -0.000008 df H 25.029244 5.514340 17.550977 0.000003 0.000067 0.000008 df H 24.014757 2.281363 17.270787 -0.000087 -0.000002 0.000102 df H 23.753387 3.876451 20.248964 -0.000013 -0.000011 0.000020 df H 22.699702 14.139779 22.199254 -0.000133 0.000149 -0.000011 df H 21.404294 12.210264 24.694467 -0.000137 -0.000037 0.000030 df H 20.365395 15.414573 24.301529 -0.000049 -0.000014 0.000054 df binding energy -20.8208562Ha -566.56457eV -13065.545kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1493264Ha Electrostatic = 5.0870394Ha Exchange-correlation = 7.3371237Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4016151Ha ===================== Total DFT-D energy = -18979.0032663Ha Total Energy Binding E Time Iter Ef -18979.003266Ha -20.8208562Ha 69.6m 14 Df binding energy extrapolated to T=0K -20.8208562 Ha -566.56457 eV Evaluating last optimization step: Predicted energy change = -0.812E-04 Ha Actual energy change = -0.128E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.274903 10.447306 9.413749 2 S 7.232513 11.384387 11.382332 3 Au 8.905379 11.079971 4.616682 4 S 7.618794 11.140753 2.531336 5 Au 9.579362 12.815085 6.951402 6 Au 11.570776 14.026511 8.589450 7 Au 7.353288 13.549827 5.324924 8 Au 7.716969 8.241417 6.920521 9 Au 5.595521 9.448889 8.394037 10 Au 8.170714 5.839890 5.406477 11 Au 12.289341 11.805447 7.147806 12 Au 14.067852 10.483855 8.709381 13 Au 11.829651 14.054917 5.719897 14 Au 14.402644 10.462453 5.862425 15 Au 7.205524 11.110280 6.847693 16 S 4.122335 8.270031 9.879216 17 S 16.389730 9.641919 4.783372 18 Au 12.581438 8.666926 7.065287 19 Au 11.037770 10.806420 9.582882 20 S 11.992855 11.737606 11.605496 21 Au 11.635367 10.377709 4.797816 22 S 12.539677 11.431362 2.784421 23 Au 12.506119 6.271195 8.577819 24 S 11.698647 16.139052 4.513636 25 S 11.096481 16.053659 9.777572 26 Au 10.401635 6.776237 6.886204 27 S 14.395748 5.471253 9.850870 28 Au 12.797078 6.190178 5.735956 29 S 14.736186 5.240995 4.687496 30 S 16.193297 9.795846 9.628252 31 Au 8.271828 5.738839 8.218727 32 S 6.546365 4.318741 9.124964 33 S 6.687403 4.683741 3.892114 34 S 7.086004 15.472699 3.899056 35 Au 9.869003 8.195543 9.350278 36 S 9.736855 6.725457 11.265592 37 Au 9.645364 8.362590 4.684054 38 S 10.323803 7.195151 2.640500 39 Au 7.041916 13.499047 8.102909 40 Au 5.523172 9.447221 5.546659 41 S 3.703946 8.254424 4.539019 42 S 6.491048 15.710133 8.906784 43 Au 5.360799 6.311471 9.491585 44 Au 5.204322 6.482658 4.199407 45 Au 8.789137 15.854437 9.366171 46 Au 9.388985 15.783733 4.262576 47 Au 15.260935 7.658223 9.830384 48 Au 15.520498 7.461721 4.692416 49 Au 10.694084 5.184048 3.798450 50 S 11.032757 2.979358 4.555680 51 Au 10.875138 3.015285 6.885382 52 Au 10.445451 4.798570 10.122562 53 S 10.800686 2.665271 9.197535 54 Au 13.971203 12.830837 4.019956 55 S 15.805370 13.962671 4.977435 56 Au 15.439522 13.957217 7.292959 57 Au 13.673404 12.903074 10.449968 58 S 15.465849 14.174664 9.624336 59 Au 5.635548 11.768597 3.635401 60 S 3.527996 12.463409 4.431655 61 Au 3.647990 12.517782 6.771557 62 Au 5.388882 12.059526 10.094857 63 S 3.392812 12.790711 9.079714 64 Au 10.018904 9.909067 7.102003 65 C 3.356238 8.904968 2.853201 66 C 7.342360 4.941314 2.194359 67 C 4.580685 8.739807 11.594039 68 C 7.000141 3.743439 10.811219 69 C 2.123899 11.563775 9.585254 70 C 3.413649 14.234103 3.956063 71 C 7.351369 9.396701 2.023935 72 C 8.263681 12.858918 11.741202 73 C 5.665255 15.655617 10.546528 74 C 11.273006 15.695732 11.572030 75 C 12.316549 15.955457 2.791154 76 C 7.009812 14.874837 2.161894 77 C 11.176498 12.448420 2.102691 78 C 15.619935 15.737684 4.548210 79 C 14.981033 15.924039 9.906814 80 C 12.856946 10.402715 12.515138 81 C 16.449330 10.444151 11.327063 82 C 13.920999 5.105388 11.595340 83 C 14.364886 4.817922 2.939980 84 C 16.368946 10.201669 3.032174 85 C 11.981794 7.829362 2.184799 86 C 9.540540 2.063859 4.004369 87 C 12.517202 2.171522 9.625783 88 C 11.120340 7.255279 12.339385 89 H 2.746639 8.159874 2.326515 90 H 4.279676 9.102736 2.299635 91 H 2.793372 9.838263 2.976738 92 H 6.565532 4.625020 1.486510 93 H 8.234725 4.312682 2.078369 94 H 7.614346 5.987265 2.017636 95 H 5.666587 8.748738 11.736819 96 H 4.117229 8.014930 12.275489 97 H 4.177341 9.743542 11.781812 98 H 7.775695 2.975766 10.700889 99 H 6.101475 3.304755 11.264164 100 H 7.373160 4.564268 11.432141 101 H 2.014543 11.632837 10.675069 102 H 2.411605 10.546103 9.298381 103 H 1.180789 11.845228 9.100058 104 H 2.486316 14.633932 4.386231 105 H 3.364395 14.282481 2.860858 106 H 4.274582 14.803388 4.324162 107 H 7.001922 8.784974 2.864462 108 H 8.308351 9.002545 1.660125 109 H 6.611527 9.394947 1.213287 110 H 8.473151 13.438530 10.832715 111 H 9.206528 12.492202 12.167802 112 H 7.736490 13.478603 12.478424 113 H 6.123472 14.914249 11.208719 114 H 4.614680 15.391196 10.373121 115 H 5.734260 16.656615 10.991748 116 H 10.864736 16.547630 12.130738 117 H 12.343643 15.586314 11.785129 118 H 10.754865 14.773870 11.854659 119 H 12.052920 16.870197 2.245134 120 H 11.876129 15.086247 2.296896 121 H 13.405642 15.841326 2.828720 122 H 6.017902 14.432600 2.002601 123 H 7.775120 14.118580 1.960260 124 H 7.149214 15.740699 1.502198 125 H 11.594036 13.075251 1.304268 126 H 10.703250 13.063312 2.877303 127 H 10.431256 11.762550 1.681298 128 H 15.712647 15.829077 3.458551 129 H 16.440712 16.281387 5.032553 130 H 14.656996 16.134924 4.888765 131 H 14.000594 16.143072 9.468800 132 H 15.748852 16.558845 9.447060 133 H 14.961629 16.093559 10.990783 134 H 12.108867 9.900814 13.139770 135 H 13.612972 10.864033 13.162259 136 H 13.317845 9.683854 11.828829 137 H 16.701494 11.508041 11.232170 138 H 17.288576 9.896967 11.774749 139 H 15.554833 10.334706 11.945335 140 H 12.948705 4.595318 11.592955 141 H 13.863911 6.016797 12.195150 142 H 14.688429 4.436248 12.007329 143 H 13.771105 3.895830 2.947710 144 H 15.319556 4.649225 2.425848 145 H 13.805024 5.613272 2.440511 146 H 16.612374 11.271565 3.026841 147 H 15.391873 10.040932 2.564425 148 H 17.143035 9.637822 2.495291 149 H 12.651013 7.862603 3.052692 150 H 11.857152 8.842216 1.783469 151 H 12.388272 7.168833 1.408299 152 H 8.620164 2.532925 4.370008 153 H 9.621231 1.039122 4.387920 154 H 9.548775 2.046240 2.907397 155 H 13.244905 2.918063 9.287577 156 H 12.708062 1.207245 9.139307 157 H 12.569751 2.051330 10.715290 158 H 12.012165 7.482449 11.747339 159 H 11.326665 6.461394 13.067749 160 H 10.776903 8.157041 12.859815 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.975E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.155502 Norm of Displacement of Cartesian Coordinates: 0.195444 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 157 -18979.0032663 -0.0001276 0.000691 0.047392 Step 157 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.127592E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.691148E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.473923E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601513Ha -20.4191032Ha 1.49E-02 69.7m 1 Ef -18978.594471Ha -20.4120612Ha 1.16E-02 69.8m 2 Ef -18978.602470Ha -20.4200599Ha 2.54E-03 69.8m 3 Ef -18978.601758Ha -20.4193479Ha 1.23E-03 69.8m 4 Ef -18978.601652Ha -20.4192423Ha 8.57E-04 69.8m 5 Ef -18978.601612Ha -20.4192018Ha 5.84E-04 69.8m 6 Ef -18978.601608Ha -20.4191981Ha 8.95E-05 69.9m 7 Ef -18978.601627Ha -20.4192173Ha 3.93E-05 69.9m 8 Ef -18978.601632Ha -20.4192215Ha 1.80E-05 69.9m 9 Ef -18978.601633Ha -20.4192228Ha 1.09E-05 69.9m 10 Ef -18978.601634Ha -20.4192241Ha 5.99E-06 69.9m 11 Ef -18978.601635Ha -20.4192254Ha 2.19E-06 70.0m 12 Ef -18978.601636Ha -20.4192259Ha 9.37E-07 70.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17093Ha -4.651eV Energy of Lowest Unoccupied Molecular Orbital: -0.12086Ha -3.289eV 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 15.639477 19.747109 17.787135 0.000647 -0.001724 0.000639 df S 13.668595 21.516264 21.505903 -0.000854 0.001063 -0.000303 df Au 16.831276 20.936703 8.724172 -0.000298 -0.000127 0.000245 df S 14.399855 21.049809 4.783602 0.000385 -0.000013 0.000087 df Au 18.100697 24.213504 13.139786 0.000023 0.000287 0.000968 df Au 21.859164 26.503434 16.238840 0.000625 0.002455 0.003161 df Au 13.898878 25.605917 10.061331 -0.000848 0.004211 -0.000547 df Au 14.582032 15.572400 13.075748 0.000634 0.002026 0.001401 df Au 10.575827 17.855838 15.859911 -0.003048 -0.002718 -0.000121 df Au 15.435374 11.034451 10.215348 -0.003404 -0.002964 0.000342 df Au 23.219190 22.306126 13.511370 -0.000217 0.000031 -0.001386 df Au 26.578664 19.809032 16.460967 -0.001278 0.000781 -0.000038 df Au 22.354028 26.558646 10.817811 0.000178 -0.003546 0.000817 df Au 27.215865 19.771132 11.085776 0.001097 -0.000405 0.000053 df Au 13.616821 20.994689 12.938153 0.000359 -0.000391 0.000345 df S 7.792729 15.630080 18.665003 0.000294 0.000477 0.000516 df S 30.969726 18.219522 9.039418 0.000312 -0.000229 0.000423 df Au 23.775086 16.374745 13.348381 -0.000794 -0.000443 -0.000247 df Au 20.864926 20.399808 18.118449 -0.004053 0.003504 0.000904 df S 22.676639 22.159609 21.936042 0.001749 -0.001503 -0.000329 df Au 21.988942 19.607193 9.069322 -0.000592 -0.000729 0.000089 df S 23.696575 21.606387 5.267311 -0.000095 0.000464 0.000264 df Au 23.631360 11.846491 16.210953 0.000955 -0.001068 0.000284 df S 22.109819 30.500558 8.540442 0.000408 -0.000113 -0.000457 df S 20.971058 30.332962 18.489730 -0.000449 0.000607 -0.001530 df Au 19.655940 12.798470 13.010535 0.000146 0.000557 -0.000417 df S 27.198516 10.345988 18.625572 0.000964 0.000697 -0.000938 df Au 24.183771 11.689493 10.842199 -0.001367 0.000288 0.000185 df S 27.848701 9.899552 8.861434 -0.000052 0.000459 -0.000475 df S 30.605403 18.512506 18.177442 -0.000224 -0.000175 0.000246 df Au 15.629145 10.841737 15.530205 0.003295 0.001681 0.000082 df S 12.365297 8.157773 17.237449 -0.000228 -0.000276 0.000027 df S 12.635001 8.851625 7.352682 0.000291 -0.000305 -0.000367 df S 13.396598 29.236316 7.361519 0.000219 -0.000257 0.000031 df Au 18.632195 15.478644 17.666266 -0.000870 0.001472 0.001150 df S 18.375163 12.707451 21.288269 0.001391 -0.000989 -0.000509 df Au 18.222691 15.801262 8.851482 -0.000361 0.000639 0.000472 df S 19.511088 13.597173 4.991513 0.000083 -0.000303 -0.000071 df Au 13.306218 25.508642 15.309271 0.000368 -0.004110 -0.001043 df Au 10.437321 17.852930 10.478213 0.002195 0.002493 -0.001362 df S 6.996754 15.602653 8.572822 0.000375 0.000767 0.001508 df S 12.271203 29.688440 16.825736 0.000089 -0.000125 0.000333 df Au 10.130460 11.926657 17.931022 -0.000115 0.000119 -0.000333 df Au 9.832238 12.251027 7.933451 -0.000135 -0.000591 -0.000305 df Au 16.611897 29.958279 17.702939 -0.000508 -0.000186 -0.000014 df Au 17.746725 29.828291 8.051966 -0.000347 0.000107 0.000321 df Au 28.837073 14.476801 18.578266 0.000263 -0.000108 -0.000139 df Au 29.331902 14.097692 8.870439 -0.000155 0.000436 0.000437 df Au 20.208819 9.796127 7.181206 0.000049 0.000204 -0.000065 df S 20.845271 5.628963 8.611864 -0.000235 -0.000217 0.000047 df Au 20.549274 5.699350 13.013963 0.000091 -0.000336 0.000021 df Au 19.729292 9.071062 19.131323 -0.000673 0.000332 -0.000528 df S 20.409553 5.041118 17.383939 -0.000025 0.000457 0.000211 df Au 26.404090 24.248661 7.601320 -0.000017 -0.000281 0.000006 df S 29.872280 26.383568 9.410366 -0.000024 0.000099 -0.000265 df Au 29.176677 26.380620 13.786163 0.000146 -0.000119 0.000056 df Au 25.837730 24.380241 19.751047 0.000705 -0.000553 -0.000336 df S 29.216584 26.796732 18.191567 -0.000484 0.000463 0.000334 df Au 10.652209 22.239007 6.868969 0.000063 0.000392 -0.000010 df S 6.668877 23.554460 8.372018 -0.000240 -0.000272 -0.000081 df Au 6.894786 23.656454 12.794869 -0.000011 -0.000050 0.000388 df Au 10.183339 22.792494 19.076689 -0.000319 -0.000140 -0.000081 df S 6.412750 24.173426 17.156542 0.000425 0.000223 -0.000147 df Au 18.932311 18.721029 13.426090 0.003784 -0.001603 -0.003342 df C 6.345278 16.828792 5.385693 -0.000121 -0.000378 -0.000849 df C 13.876047 9.339195 4.145693 -0.000028 0.000101 0.000044 df C 8.659542 16.514402 21.906274 -0.000049 -0.000223 -0.000375 df C 13.219500 7.066708 20.423675 0.000021 0.000024 -0.000093 df C 4.014427 21.854702 18.112266 -0.000211 -0.000182 0.000092 df C 6.455981 26.901200 7.474122 0.000105 0.000123 0.000042 df C 13.891443 17.754329 3.825522 0.000034 -0.000162 -0.000097 df C 15.618099 24.301240 22.186618 0.000239 0.000121 -0.000047 df C 10.703494 29.590071 19.921036 -0.000120 -0.000057 0.000035 df C 21.298160 29.647768 21.879206 0.000037 -0.000007 -0.000279 df C 23.287483 30.158428 5.288219 0.000153 0.000077 -0.000100 df C 13.255203 28.103206 4.079708 -0.000040 0.000068 -0.000091 df C 21.122017 23.533011 3.983184 0.000024 -0.000031 -0.000039 df C 29.530369 29.738100 8.595352 0.000205 0.000290 0.000006 df C 28.291207 30.100323 18.719310 0.000227 -0.000040 -0.000131 df C 24.324543 19.640665 23.648239 0.000173 -0.000001 -0.000254 df C 31.112109 19.753770 21.374540 0.000514 -0.000722 0.000007 df C 26.291257 9.653364 21.918795 -0.000540 0.001081 0.001122 df C 27.145123 9.096671 5.560463 -0.000228 -0.000244 0.000057 df C 30.922850 19.273728 5.728361 0.000019 0.000177 -0.000268 df C 22.644365 14.796712 4.132199 0.000050 0.000052 -0.000031 df C 18.022586 3.900416 7.573222 0.000152 0.000156 0.000007 df C 23.651257 4.105893 18.193766 0.000056 -0.000494 -0.000051 df C 20.985587 13.720335 23.318014 0.000063 0.000039 0.000114 df H 5.196254 15.419680 4.388627 0.000040 0.000035 0.000101 df H 8.091557 17.207097 4.343761 0.000095 0.000263 0.000215 df H 5.277506 18.590564 5.615698 -0.000012 -0.000020 0.000020 df H 12.410537 8.739683 2.806153 0.000035 -0.000003 -0.000005 df H 15.564198 8.153257 3.929777 0.000013 -0.000045 -0.000013 df H 14.388571 11.316210 3.812132 0.000032 0.000002 -0.000018 df H 10.711747 16.530567 22.175234 0.000029 0.000021 0.000024 df H 7.783739 15.143348 23.192667 0.000012 -0.000002 0.000033 df H 7.897883 18.411001 22.263126 -0.000030 -0.000028 0.000035 df H 14.684670 5.615693 20.214659 0.000016 0.000010 0.000000 df H 11.520105 6.237250 21.276869 0.000047 -0.000028 -0.000018 df H 13.923984 8.616094 21.599600 -0.000024 -0.000006 0.000015 df H 3.807518 21.985724 20.171646 0.000036 0.000071 0.000043 df H 4.558757 19.931642 17.570724 -0.000033 0.000133 0.000021 df H 2.232398 22.386014 17.194726 0.000037 0.000094 0.000054 df H 4.702825 27.657545 8.284655 0.000001 0.000061 0.000002 df H 6.366086 26.993049 5.404370 0.000004 -0.000004 -0.000016 df H 8.082733 27.975631 8.172144 0.000003 -0.000026 -0.000019 df H 13.229435 16.599372 5.414032 0.000018 0.000008 0.000020 df H 15.699255 17.007170 3.138923 -0.000033 0.000026 0.000008 df H 12.493890 17.751980 2.293128 -0.000014 -0.000010 0.000039 df H 16.013458 25.398574 20.470987 -0.000029 -0.000053 -0.000002 df H 17.399805 23.606447 22.991481 -0.000019 -0.000033 0.000074 df H 14.622889 25.471197 23.581412 0.000021 -0.000043 0.000021 df H 11.565963 28.190199 21.175987 0.000036 0.000024 0.000007 df H 8.718608 29.091268 19.589819 0.000018 -0.000057 0.000014 df H 10.833309 31.482731 20.760102 -0.000056 -0.000000 0.000001 df H 20.529894 31.257213 22.938157 -0.000017 -0.000018 0.000031 df H 23.320101 29.433611 22.284904 -0.000038 0.000053 0.000055 df H 20.312332 27.908090 22.408295 -0.000041 0.000009 0.000023 df H 22.793871 31.889399 4.258170 -0.000017 -0.000007 0.000017 df H 22.455908 28.518321 4.349142 -0.000068 -0.000053 -0.000058 df H 25.344848 29.939808 5.364781 -0.000088 -0.000045 0.000046 df H 11.381742 27.265511 3.778417 0.000007 -0.000111 0.000069 df H 14.703236 26.675300 3.700872 0.000030 0.000011 -0.000015 df H 13.517979 29.738643 2.831818 -0.000035 -0.000011 0.000041 df H 21.913005 24.723754 2.480307 0.000003 -0.000047 -0.000045 df H 20.226310 24.689437 5.450485 0.000028 -0.000024 -0.000007 df H 19.714654 22.240257 3.179827 0.000050 0.000012 -0.000002 df H 29.707542 29.908164 6.536118 -0.000029 -0.000054 -0.000019 df H 31.083213 30.762749 9.510696 -0.000031 -0.000036 -0.000018 df H 27.712045 30.493311 9.237121 -0.000046 -0.000025 -0.000091 df H 26.435554 30.507138 17.894625 -0.000098 -0.000019 0.000064 df H 29.737467 31.302049 17.845428 -0.000090 0.000010 -0.000027 df H 28.258754 30.425877 20.766993 -0.000024 0.000044 0.000016 df H 22.917940 18.690600 24.836145 -0.000022 0.000027 0.000280 df H 25.758305 20.515563 24.862856 -0.000123 0.000077 0.000151 df H 25.190165 18.282378 22.347428 -0.000054 -0.000014 -0.000008 df H 31.590927 21.761936 21.178332 -0.000254 0.000156 0.000134 df H 32.701427 18.722993 22.218046 -0.000070 0.000076 -0.000106 df H 29.429125 19.560457 22.556600 -0.000190 0.000306 -0.000194 df H 24.453500 8.690465 21.907277 0.000326 -0.000533 -0.000035 df H 26.176451 11.376635 23.050639 0.000126 -0.000135 -0.000363 df H 27.739853 8.391533 22.703937 -0.000281 -0.000680 -0.000069 df H 26.024565 7.353365 5.578153 0.000054 0.000003 0.000035 df H 28.948772 8.777134 4.588266 0.000042 -0.000022 -0.000026 df H 26.086347 10.598593 4.615677 0.000137 0.000074 -0.000013 df H 31.383413 21.295414 5.716232 0.000006 -0.000030 0.000036 df H 29.073933 18.970511 4.849309 -0.000086 -0.000042 -0.000043 df H 32.382790 18.206287 4.711876 -0.000013 -0.000042 -0.000047 df H 23.909098 14.856236 5.772282 -0.000018 -0.000009 0.000007 df H 22.409065 16.712034 3.377226 -0.000003 0.000030 0.000002 df H 23.411578 13.550727 2.662449 -0.000012 0.000021 0.000012 df H 16.284857 4.789766 8.264303 -0.000011 0.000013 -0.000015 df H 18.173611 1.964943 8.300844 -0.000001 -0.000032 -0.000051 df H 18.036529 3.864741 5.500282 -0.000003 -0.000032 -0.000008 df H 25.028993 5.513909 17.553429 0.000055 0.000066 -0.000044 df H 24.009541 2.282877 17.275067 -0.000092 0.000013 0.000080 df H 23.750827 3.879345 20.252675 -0.000013 -0.000022 0.000016 df H 22.672876 14.142657 22.199407 -0.000107 0.000119 -0.000012 df H 21.373407 12.227326 24.702745 -0.000110 -0.000039 -0.000003 df H 20.335384 15.430300 24.290905 -0.000045 -0.000011 0.000113 df binding energy -20.8209462Ha -566.56702eV -13065.602kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1523391Ha Electrostatic = 5.0899020Ha Exchange-correlation = 7.3372889Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4017204Ha ===================== Total DFT-D energy = -18979.0033563Ha Total Energy Binding E Time Iter Ef -18979.003356Ha -20.8209462Ha 70.1m 14 Df binding energy extrapolated to T=0K -20.8209462 Ha -566.56702 eV Evaluating last optimization step: Predicted energy change = -0.975E-04 Ha Actual energy change = -0.900E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.276055 10.449720 9.412547 2 S 7.233109 11.385916 11.380434 3 Au 8.906728 11.079226 4.616633 4 S 7.620075 11.139079 2.531373 5 Au 9.578476 12.813235 6.953275 6 Au 11.567371 14.025013 8.593224 7 Au 7.354970 13.550068 5.324227 8 Au 7.716479 8.240559 6.919388 9 Au 5.596486 9.448902 8.392703 10 Au 8.168048 5.839180 5.405729 11 Au 12.287066 11.803894 7.149909 12 Au 14.064823 10.482488 8.710768 13 Au 11.829242 14.054230 5.724539 14 Au 14.402015 10.462433 5.866340 15 Au 7.205711 11.109911 6.846576 16 S 4.123735 8.271082 9.877094 17 S 16.388473 9.641356 4.783454 18 Au 12.581233 8.665142 7.063659 19 Au 11.041243 10.795113 9.587870 20 S 11.999960 11.726360 11.608054 21 Au 11.636047 10.375680 4.799279 22 S 12.539688 11.433608 2.787341 23 Au 12.505177 6.268893 8.578467 24 S 11.700012 16.140200 4.519407 25 S 11.097406 16.051512 9.784344 26 Au 10.401476 6.772659 6.884879 27 S 14.392835 5.474861 9.856228 28 Au 12.797501 6.185813 5.737444 29 S 14.736898 5.238617 4.689269 30 S 16.195682 9.796397 9.619088 31 Au 8.270588 5.737200 8.218231 32 S 6.543434 4.316907 9.121665 33 S 6.686154 4.684078 3.890872 34 S 7.089175 15.471192 3.895548 35 Au 9.859733 8.190946 9.348585 36 S 9.723718 6.724493 11.265267 37 Au 9.643033 8.361668 4.684003 38 S 10.324823 7.195314 2.641395 39 Au 7.041348 13.498592 8.101317 40 Au 5.523193 9.447364 5.544831 41 S 3.702523 8.256568 4.536542 42 S 6.493641 15.710446 8.903796 43 Au 5.360808 6.311315 9.488688 44 Au 5.202996 6.482964 4.198202 45 Au 8.790637 15.853239 9.367992 46 Au 9.391163 15.784452 4.260917 47 Au 15.259922 7.660793 9.831195 48 Au 15.521774 7.460177 4.694034 49 Au 10.694046 5.183887 3.800131 50 S 11.030842 2.978719 4.557202 51 Au 10.874208 3.015966 6.886693 52 Au 10.440292 4.800200 10.123860 53 S 10.800271 2.667645 9.199185 54 Au 13.972443 12.831839 4.022445 55 S 15.807730 13.961583 4.979751 56 Au 15.439633 13.960023 7.295323 57 Au 13.672738 12.901468 10.451804 58 S 15.460751 14.180220 9.626563 59 Au 5.636906 11.768375 3.634902 60 S 3.529018 12.464484 4.430281 61 Au 3.648563 12.518456 6.770753 62 Au 5.388791 12.061268 10.094949 63 S 3.393481 12.792026 9.078851 64 Au 10.018548 9.906742 7.104781 65 C 3.357776 8.905413 2.849986 66 C 7.342888 4.942089 2.193806 67 C 4.582433 8.739045 11.592301 68 C 6.995458 3.739541 10.807743 69 C 2.124343 11.565010 9.584598 70 C 3.416358 14.235502 3.955135 71 C 7.351035 9.395186 2.024379 72 C 8.264742 12.859663 11.740652 73 C 5.664045 15.658391 10.541758 74 C 11.270501 15.688923 11.577977 75 C 12.323205 15.959153 2.798405 76 C 7.014351 14.871576 2.158888 77 C 11.177290 12.453133 2.107810 78 C 15.626798 15.736725 4.548464 79 C 14.971062 15.928405 9.905832 80 C 12.871994 10.393392 12.514109 81 C 16.463819 10.453245 11.310919 82 C 13.912734 5.108340 11.598927 83 C 14.364580 4.813751 2.942470 84 C 16.363667 10.199218 3.031318 85 C 11.982882 7.830083 2.186666 86 C 9.537142 2.064011 4.007576 87 C 12.515706 2.172745 9.627726 88 C 11.105095 7.260489 12.339362 89 H 2.749739 8.159743 2.322361 90 H 4.281867 9.105604 2.298619 91 H 2.792736 9.837703 2.971700 92 H 6.567373 4.624841 1.484952 93 H 8.236219 4.314518 2.079549 94 H 7.614104 5.988281 2.017293 95 H 5.668413 8.747599 11.734629 96 H 4.118977 8.013515 12.273031 97 H 4.179380 9.742682 11.781139 98 H 7.770793 2.971697 10.697137 99 H 6.096177 3.300611 11.259234 100 H 7.368255 4.559441 11.430016 101 H 2.014852 11.634344 10.674375 102 H 2.412390 10.547371 9.298027 103 H 1.181334 11.846169 9.099057 104 H 2.488628 14.635743 4.384051 105 H 3.368788 14.284107 2.859870 106 H 4.277198 14.804067 4.324512 107 H 7.000715 8.784009 2.864982 108 H 8.307688 8.999807 1.661046 109 H 6.611482 9.393943 1.213471 110 H 8.473957 13.440347 10.832780 111 H 9.207580 12.491994 12.166568 112 H 7.738099 13.478777 12.478746 113 H 6.120444 14.917611 11.205850 114 H 4.613689 15.394436 10.366486 115 H 5.732740 16.659944 10.985773 116 H 10.863952 16.540605 12.138350 117 H 12.340466 15.575596 11.792663 118 H 10.748823 14.768325 11.857959 119 H 12.061997 16.875143 2.253326 120 H 11.883155 15.091246 2.301467 121 H 13.411916 15.843464 2.838920 122 H 6.022958 14.428287 1.999452 123 H 7.780617 14.115961 1.958417 124 H 7.153407 15.737012 1.498534 125 H 11.595863 13.083247 1.312522 126 H 10.703303 13.065087 2.884272 127 H 10.432545 11.769037 1.682692 128 H 15.720554 15.826719 3.458764 129 H 16.448528 16.278946 5.032844 130 H 14.664582 16.136365 4.888074 131 H 13.989093 16.143682 9.469428 132 H 15.736390 16.564331 9.443394 133 H 14.953888 16.100681 10.989420 134 H 12.127652 9.890639 13.142722 135 H 13.630708 10.856368 13.156857 136 H 13.330061 9.674618 11.825749 137 H 16.717198 11.515921 11.207091 138 H 17.304850 9.907781 11.757283 139 H 15.573222 10.350948 11.936439 140 H 12.940235 4.598796 11.592832 141 H 13.851982 6.020256 12.197873 142 H 14.679298 4.440608 12.014406 143 H 13.771607 3.891233 2.951831 144 H 15.319030 4.644659 2.428006 145 H 13.804300 5.608534 2.442511 146 H 16.607387 11.269048 3.024900 147 H 15.385263 10.038762 2.566144 148 H 17.136235 9.634352 2.493417 149 H 12.652150 7.861581 3.054560 150 H 11.858367 8.843628 1.787151 151 H 12.388873 7.170736 1.408907 152 H 8.617575 2.534635 4.373281 153 H 9.617061 1.039803 4.392617 154 H 9.544520 2.045133 2.910624 155 H 13.244773 2.917835 9.288875 156 H 12.705302 1.208046 9.141572 157 H 12.568396 2.052861 10.717254 158 H 11.997969 7.483972 11.747421 159 H 11.310320 6.470422 13.072130 160 H 10.761022 8.165363 12.854193 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000157 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2041 primitive internals Geometry optimization: predicted energy change is -0.462E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.025516 Norm of Displacement of Cartesian Coordinates: 0.082336 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 158 -18979.0033563 -0.0000900 0.000673 0.020256 Step 158 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.900179E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.672846E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.202562E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601688Ha -20.4192779Ha 1.49E-02 70.2m 1 Ef -18978.594566Ha -20.4121560Ha 1.16E-02 70.2m 2 Ef -18978.602564Ha -20.4201538Ha 2.53E-03 70.2m 3 Ef -18978.601855Ha -20.4194448Ha 1.23E-03 70.3m 4 Ef -18978.601749Ha -20.4193392Ha 8.55E-04 70.3m 5 Ef -18978.601710Ha -20.4192995Ha 5.90E-04 70.3m 6 Ef -18978.601705Ha -20.4192947Ha 8.95E-05 70.3m 7 Ef -18978.601724Ha -20.4193141Ha 3.92E-05 70.3m 8 Ef -18978.601728Ha -20.4193183Ha 1.80E-05 70.4m 9 Ef -18978.601730Ha -20.4193196Ha 1.09E-05 70.4m 10 Ef -18978.601731Ha -20.4193208Ha 6.11E-06 70.4m 11 Ef -18978.601732Ha -20.4193221Ha 2.21E-06 70.4m 12 Ef -18978.601733Ha -20.4193226Ha 9.39E-07 70.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17093Ha -4.651eV Energy of Lowest Unoccupied Molecular Orbital: -0.12084Ha -3.288eV 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 15.640843 19.744877 17.786675 0.000658 -0.001687 0.000704 df S 13.670135 21.510692 21.505772 -0.000794 0.001018 -0.000328 df Au 16.831612 20.936493 8.723892 -0.000364 -0.000082 0.000239 df S 14.399178 21.047969 4.783477 0.000325 -0.000049 0.000065 df Au 18.101390 24.212823 13.139793 0.000016 0.000293 0.000958 df Au 21.860212 26.503186 16.238740 0.000635 0.002420 0.003117 df Au 13.899574 25.605773 10.063291 -0.000828 0.004167 -0.000456 df Au 14.582172 15.571173 13.074115 0.000646 0.001983 0.001377 df Au 10.575108 17.855073 15.858240 -0.003050 -0.002675 -0.000145 df Au 15.437021 11.035439 10.213239 -0.003387 -0.002946 0.000264 df Au 23.219310 22.305766 13.511621 -0.000259 0.000067 -0.001347 df Au 26.578356 19.809211 16.461521 -0.001287 0.000774 0.000035 df Au 22.354564 26.558622 10.818166 0.000160 -0.003525 0.000836 df Au 27.217555 19.768167 11.085487 0.001153 -0.000445 0.000016 df Au 13.617222 20.993944 12.938073 0.000340 -0.000428 0.000305 df S 7.790986 15.627053 18.661358 0.000266 0.000388 0.000457 df S 30.969626 18.214876 9.036991 0.000314 -0.000188 0.000276 df Au 23.775562 16.373931 13.349067 -0.000786 -0.000440 -0.000240 df Au 20.866013 20.394766 18.118619 -0.004098 0.003420 0.000906 df S 22.681198 22.157850 21.933533 0.001731 -0.001404 -0.000304 df Au 21.991027 19.606941 9.069018 -0.000526 -0.000678 0.000067 df S 23.701805 21.604225 5.267333 0.000005 0.000400 0.000226 df Au 23.629848 11.847231 16.214084 0.001096 -0.001035 0.000237 df S 22.108445 30.500223 8.540791 0.000404 -0.000121 -0.000452 df S 20.969985 30.331774 18.491388 -0.000542 0.000627 -0.001544 df Au 19.656195 12.797233 13.010366 0.000065 0.000560 -0.000316 df S 27.194908 10.348360 18.632132 0.000828 0.000495 -0.000770 df Au 24.184768 11.688183 10.843291 -0.001338 0.000278 0.000130 df S 27.848882 9.894438 8.863446 -0.000030 0.000406 -0.000432 df S 30.605441 18.513968 18.177429 -0.000177 -0.000138 0.000097 df Au 15.629365 10.841640 15.530055 0.003330 0.001675 0.000166 df S 12.366673 8.156920 17.237299 -0.000160 -0.000187 0.000021 df S 12.634564 8.854442 7.352216 0.000279 -0.000237 -0.000322 df S 13.394822 29.236243 7.363217 0.000168 -0.000237 0.000046 df Au 18.632042 15.474908 17.664144 -0.000835 0.001420 0.001094 df S 18.361723 12.707490 21.288411 0.001219 -0.000875 -0.000481 df Au 18.223699 15.800626 8.849804 -0.000408 0.000564 0.000408 df S 19.511570 13.597502 4.989627 0.000069 -0.000291 -0.000047 df Au 13.307502 25.508294 15.310434 0.000374 -0.004067 -0.001057 df Au 10.438658 17.852494 10.476768 0.002276 0.002546 -0.001329 df S 6.996241 15.603390 8.569950 0.000363 0.000630 0.001339 df S 12.271005 29.688414 16.825256 0.000065 -0.000121 0.000365 df Au 10.129751 11.924230 17.929366 -0.000121 0.000079 -0.000339 df Au 9.832548 12.254252 7.930192 -0.000145 -0.000528 -0.000294 df Au 16.611909 29.959408 17.702115 -0.000426 -0.000137 -0.000051 df Au 17.745700 29.829533 8.049459 -0.000288 0.000134 0.000245 df Au 28.834541 14.479326 18.583650 0.000205 -0.000118 -0.000018 df Au 29.331255 14.092674 8.869642 -0.000206 0.000339 0.000402 df Au 20.207566 9.796591 7.179697 0.000037 0.000189 -0.000065 df S 20.842701 5.630877 8.613355 -0.000184 -0.000174 0.000074 df Au 20.543740 5.705505 13.015226 0.000064 -0.000221 0.000013 df Au 19.715301 9.067918 19.135168 -0.000799 0.000229 -0.000416 df S 20.404663 5.040799 17.384380 -0.000018 0.000282 0.000137 df Au 26.407255 24.247732 7.602413 -0.000027 -0.000231 0.000003 df S 29.874675 26.383000 9.411725 0.000002 0.000108 -0.000220 df Au 29.178169 26.380765 13.786689 0.000130 -0.000093 0.000025 df Au 25.841508 24.381326 19.751728 0.000733 -0.000626 -0.000227 df S 29.219156 26.799036 18.191305 -0.000447 0.000447 0.000237 df Au 10.653221 22.238188 6.870533 0.000073 0.000341 0.000024 df S 6.670541 23.555267 8.373036 -0.000187 -0.000213 -0.000094 df Au 6.895990 23.656704 12.795584 -0.000015 -0.000061 0.000320 df Au 10.185259 22.789320 19.077326 -0.000268 -0.000161 -0.000053 df S 6.414558 24.172526 17.157871 0.000344 0.000203 -0.000108 df Au 18.932700 18.719851 13.425763 0.003771 -0.001589 -0.003261 df C 6.342081 16.832716 5.385567 -0.000034 -0.000243 -0.000628 df C 13.875145 9.339104 4.144593 -0.000009 0.000088 0.000043 df C 8.655573 16.512609 21.903551 -0.000020 -0.000170 -0.000269 df C 13.219208 7.066276 20.424292 0.000043 0.000027 -0.000070 df C 4.016302 21.854151 18.113087 -0.000143 -0.000108 0.000077 df C 6.455404 26.901616 7.475205 0.000055 0.000103 0.000018 df C 13.889877 17.752631 3.826323 0.000011 -0.000122 -0.000068 df C 15.618645 24.296062 22.186608 0.000157 0.000054 -0.000019 df C 10.703594 29.591430 19.920586 -0.000100 -0.000050 0.000019 df C 21.295371 29.644412 21.880994 0.000016 0.000007 -0.000189 df C 23.287116 30.159507 5.289047 0.000060 0.000029 -0.000080 df C 13.250873 28.102583 4.081724 -0.000031 0.000037 -0.000058 df C 21.127043 23.532254 3.985254 0.000057 -0.000024 -0.000015 df C 29.529685 29.737377 8.598768 0.000126 0.000182 -0.000012 df C 28.291965 30.102332 18.718846 0.000147 -0.000036 -0.000065 df C 24.333685 19.635629 23.636343 0.000106 0.000067 -0.000197 df C 31.115676 19.760642 21.372370 0.000268 -0.000483 0.000039 df C 26.294800 9.661650 21.926886 -0.000249 0.000648 0.000798 df C 27.146348 9.095641 5.561266 -0.000131 -0.000178 0.000052 df C 30.925483 19.271886 5.727477 -0.000002 0.000112 -0.000244 df C 22.645893 14.794331 4.130589 0.000020 0.000042 -0.000020 df C 18.020188 3.901380 7.574333 0.000127 0.000087 0.000001 df C 23.649800 4.119640 18.194619 0.000013 -0.000297 0.000018 df C 20.976849 13.712602 23.315887 -0.000012 -0.000014 0.000049 df H 5.191793 15.424501 4.388288 0.000059 -0.000003 0.000052 df H 8.086386 17.210258 4.340093 0.000028 0.000189 0.000155 df H 5.274684 18.594425 5.617647 -0.000038 -0.000035 0.000005 df H 12.408938 8.739318 2.805885 0.000016 -0.000007 -0.000010 df H 15.562827 8.152537 3.929095 0.000002 -0.000024 -0.000009 df H 14.388305 11.315711 3.809828 0.000033 -0.000010 -0.000007 df H 10.707585 16.529136 22.173500 0.000016 0.000020 0.000015 df H 7.779247 15.141296 23.189304 0.000013 -0.000017 0.000021 df H 7.893269 18.409148 22.259259 -0.000025 -0.000022 0.000027 df H 14.684724 5.615421 20.216223 0.000034 0.000007 -0.000007 df H 11.519354 6.236653 21.276480 0.000042 -0.000033 -0.000013 df H 13.922799 8.615914 21.600431 -0.000010 0.000004 0.000012 df H 3.809263 21.984749 20.172496 0.000035 0.000064 0.000042 df H 4.560198 19.930897 17.571406 -0.000030 0.000102 0.000023 df H 2.234091 22.385543 17.195772 0.000014 0.000094 0.000049 df H 4.701701 27.656089 8.286143 0.000012 0.000039 0.000008 df H 6.365282 26.993624 5.405534 0.000011 -0.000003 0.000005 df H 8.081351 27.977392 8.173236 0.000015 -0.000017 -0.000015 df H 13.227954 16.597937 5.415064 0.000029 0.000005 0.000017 df H 15.697383 17.004799 3.139447 -0.000018 0.000013 0.000005 df H 12.492074 17.750336 2.294126 -0.000013 -0.000005 0.000032 df H 16.013308 25.394103 20.471194 -0.000001 -0.000036 -0.000006 df H 17.401205 23.601909 22.990147 -0.000006 -0.000030 0.000039 df H 14.623729 25.465776 23.581826 0.000021 -0.000021 0.000007 df H 11.565648 28.191882 21.176196 0.000026 0.000025 0.000011 df H 8.718566 29.092940 19.589589 0.000010 -0.000055 0.000011 df H 10.833890 31.484457 20.758743 -0.000052 0.000005 -0.000007 df H 20.527014 31.253450 22.940506 -0.000024 -0.000007 0.000027 df H 23.317239 29.429386 22.286754 -0.000030 0.000035 0.000038 df H 20.309237 27.904410 22.408442 -0.000027 -0.000006 0.000019 df H 22.793085 31.890616 4.259374 -0.000006 0.000005 0.000017 df H 22.456533 28.519393 4.349484 -0.000049 -0.000014 -0.000025 df H 25.344730 29.942027 5.365538 -0.000053 -0.000038 0.000024 df H 11.376911 27.265740 3.781230 0.000006 -0.000094 0.000048 df H 14.698238 26.674226 3.702191 0.000030 0.000017 -0.000013 df H 13.513267 29.737658 2.833215 -0.000049 -0.000012 0.000028 df H 21.917798 24.724174 2.483202 0.000005 -0.000037 -0.000031 df H 20.232002 24.687967 5.453604 0.000012 0.000000 -0.000002 df H 19.718864 22.240533 3.181484 0.000028 0.000004 0.000003 df H 29.706374 29.909710 6.539680 -0.000004 -0.000031 -0.000013 df H 31.082001 30.762699 9.514434 -0.000020 -0.000030 -0.000005 df H 27.711248 30.490974 9.242040 -0.000023 -0.000021 -0.000059 df H 26.436558 30.508600 17.893476 -0.000073 -0.000007 0.000049 df H 29.738197 31.304329 17.845088 -0.000068 0.000013 -0.000045 df H 28.259254 30.427864 20.766440 -0.000008 0.000038 -0.000005 df H 22.929338 18.681419 24.823035 0.000008 0.000072 0.000153 df H 25.770293 20.507317 24.849864 -0.000028 0.000046 0.000065 df H 25.197619 18.281508 22.330092 -0.000026 0.000003 0.000011 df H 31.597370 21.767427 21.170850 -0.000169 0.000078 0.000070 df H 32.705625 18.730016 22.215504 -0.000057 0.000045 -0.000041 df H 29.435701 19.569226 22.558993 -0.000113 0.000213 -0.000100 df H 24.455101 8.702234 21.921979 0.000129 -0.000289 -0.000049 df H 26.182321 11.386675 23.057443 0.000095 -0.000071 -0.000194 df H 27.747269 8.404693 22.711662 -0.000167 -0.000394 -0.000091 df H 26.024711 7.352954 5.576168 0.000029 0.000020 0.000027 df H 28.950233 8.776475 4.589523 0.000036 -0.000022 -0.000010 df H 26.088053 10.598715 4.617732 0.000099 0.000061 -0.000016 df H 31.387411 21.293343 5.717220 0.000007 -0.000010 0.000026 df H 29.077149 18.971006 4.846898 -0.000029 -0.000001 -0.000005 df H 32.385633 18.204585 4.711317 -0.000017 -0.000021 -0.000016 df H 23.910822 14.852816 5.770574 -0.000002 -0.000016 0.000000 df H 22.412333 16.709800 3.375508 -0.000003 0.000019 0.000000 df H 23.412178 13.547635 2.660901 0.000004 0.000014 0.000006 df H 16.282057 4.791490 8.263455 -0.000017 0.000009 -0.000027 df H 18.170387 1.966545 8.303745 -0.000021 -0.000022 -0.000045 df H 18.035401 3.864391 5.501405 -0.000014 -0.000014 -0.000016 df H 25.021314 5.534165 17.556027 0.000040 0.000041 -0.000031 df H 24.016893 2.299087 17.274120 -0.000092 -0.000009 0.000035 df H 23.749504 3.891648 20.253273 -0.000018 -0.000016 -0.000006 df H 22.665434 14.126943 22.196054 -0.000052 0.000080 0.000006 df H 21.361027 12.219877 24.701973 -0.000047 -0.000038 -0.000022 df H 20.333686 15.426086 24.286972 -0.000060 -0.000081 0.000060 df binding energy -20.8210305Ha -566.56931eV -13065.655kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1589042Ha Electrostatic = 5.0961881Ha Exchange-correlation = 7.3374712Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4017079Ha ===================== Total DFT-D energy = -18979.0034406Ha Total Energy Binding E Time Iter Ef -18979.003441Ha -20.8210305Ha 70.5m 14 Df binding energy extrapolated to T=0K -20.8210305 Ha -566.56931 eV Evaluating last optimization step: Predicted energy change = -0.462E-04 Ha Actual energy change = -0.843E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.276778 10.448539 9.412303 2 S 7.233924 11.382968 11.380364 3 Au 8.906906 11.079115 4.616485 4 S 7.619717 11.138105 2.531307 5 Au 9.578843 12.812874 6.953279 6 Au 11.567926 14.024882 8.593171 7 Au 7.355338 13.549991 5.325264 8 Au 7.716553 8.239910 6.918524 9 Au 5.596106 9.448498 8.391819 10 Au 8.168920 5.839703 5.404614 11 Au 12.287130 11.803703 7.150042 12 Au 14.064661 10.482583 8.711062 13 Au 11.829526 14.054217 5.724727 14 Au 14.402910 10.460864 5.866187 15 Au 7.205924 11.109517 6.846534 16 S 4.122812 8.269480 9.875166 17 S 16.388420 9.638897 4.782170 18 Au 12.581486 8.664711 7.064022 19 Au 11.041819 10.792445 9.587960 20 S 12.002373 11.725429 11.606726 21 Au 11.637150 10.375546 4.799118 22 S 12.542455 11.432464 2.787353 23 Au 12.504377 6.269285 8.580124 24 S 11.699285 16.140023 4.519592 25 S 11.096838 16.050884 9.785221 26 Au 10.401610 6.772004 6.884789 27 S 14.390925 5.476116 9.859700 28 Au 12.798028 6.185120 5.738023 29 S 14.736994 5.235911 4.690334 30 S 16.195702 9.797170 9.619081 31 Au 8.270704 5.737149 8.218151 32 S 6.544161 4.316456 9.121586 33 S 6.685923 4.685569 3.890625 34 S 7.088235 15.471154 3.896446 35 Au 9.859652 8.188969 9.347463 36 S 9.716606 6.724514 11.265342 37 Au 9.643566 8.361331 4.683115 38 S 10.325078 7.195488 2.640397 39 Au 7.042027 13.498408 8.101933 40 Au 5.523900 9.447133 5.544067 41 S 3.702251 8.256959 4.535022 42 S 6.493536 15.710432 8.903542 43 Au 5.360433 6.310031 9.487812 44 Au 5.203161 6.484671 4.196477 45 Au 8.790644 15.853836 9.367556 46 Au 9.390620 15.785109 4.259590 47 Au 15.258582 7.662129 9.834044 48 Au 15.521432 7.457522 4.693613 49 Au 10.693383 5.184133 3.799332 50 S 11.029482 2.979732 4.557991 51 Au 10.871279 3.019223 6.887361 52 Au 10.432888 4.798536 10.125895 53 S 10.797683 2.667476 9.199418 54 Au 13.974118 12.831347 4.023024 55 S 15.808997 13.961282 4.980470 56 Au 15.440422 13.960100 7.295602 57 Au 13.674737 12.902042 10.452164 58 S 15.462112 14.181439 9.626424 59 Au 5.637442 11.767942 3.635730 60 S 3.529898 12.464910 4.430820 61 Au 3.649200 12.518589 6.771131 62 Au 5.389807 12.059589 10.095286 63 S 3.394438 12.791550 9.079554 64 Au 10.018753 9.906119 7.104608 65 C 3.356085 8.907490 2.849919 66 C 7.342410 4.942041 2.193224 67 C 4.580332 8.738097 11.590860 68 C 6.995303 3.739312 10.808070 69 C 2.125335 11.564718 9.585033 70 C 3.416052 14.235722 3.955708 71 C 7.350207 9.394288 2.024803 72 C 8.265031 12.856922 11.740647 73 C 5.664098 15.659111 10.541520 74 C 11.269025 15.687147 11.578923 75 C 12.323011 15.959724 2.798843 76 C 7.012060 14.871247 2.159955 77 C 11.179949 12.452733 2.108905 78 C 15.626437 15.736342 4.550272 79 C 14.971463 15.929468 9.905587 80 C 12.876832 10.390728 12.507814 81 C 16.465707 10.456881 11.309771 82 C 13.914609 5.112725 11.603208 83 C 14.365229 4.813206 2.942895 84 C 16.365061 10.198243 3.030850 85 C 11.983691 7.828823 2.185813 86 C 9.535873 2.064521 4.008164 87 C 12.514935 2.180020 9.628178 88 C 11.100470 7.256396 12.338236 89 H 2.747378 8.162294 2.322182 90 H 4.279131 9.107276 2.296678 91 H 2.791243 9.839746 2.972731 92 H 6.566527 4.624648 1.484810 93 H 8.235493 4.314137 2.079187 94 H 7.613963 5.988016 2.016074 95 H 5.666210 8.746842 11.733711 96 H 4.116600 8.012429 12.271251 97 H 4.176938 9.741702 11.779093 98 H 7.770821 2.971553 10.697965 99 H 6.095779 3.300295 11.259028 100 H 7.367628 4.559345 11.430456 101 H 2.015775 11.633828 10.674825 102 H 2.413153 10.546976 9.298387 103 H 1.182230 11.845919 9.099610 104 H 2.488033 14.634972 4.384838 105 H 3.368362 14.284411 2.860485 106 H 4.276467 14.804998 4.325090 107 H 6.999932 8.783250 2.865529 108 H 8.306697 8.998552 1.661324 109 H 6.610521 9.393073 1.213999 110 H 8.473878 13.437980 10.832889 111 H 9.208321 12.489593 12.165862 112 H 7.738544 13.475909 12.478965 113 H 6.120277 14.918502 11.205960 114 H 4.613666 15.395321 10.366364 115 H 5.733048 16.660857 10.985054 116 H 10.862428 16.538613 12.139593 117 H 12.338951 15.573360 11.793642 118 H 10.747186 14.766378 11.858037 119 H 12.061581 16.875787 2.253964 120 H 11.883485 15.091813 2.301648 121 H 13.411854 15.844638 2.839321 122 H 6.020402 14.428408 2.000941 123 H 7.777972 14.115393 1.959115 124 H 7.150913 15.736491 1.499273 125 H 11.598399 13.083469 1.314054 126 H 10.706314 13.064309 2.885923 127 H 10.434773 11.769183 1.683569 128 H 15.719936 15.827537 3.460650 129 H 16.447886 16.278919 5.034822 130 H 14.664161 16.135129 4.890677 131 H 13.989624 16.144456 9.468820 132 H 15.736776 16.565537 9.443214 133 H 14.954153 16.101732 10.989127 134 H 12.133683 9.885781 13.135784 135 H 13.637052 10.852005 13.149982 136 H 13.334006 9.674157 11.816576 137 H 16.720608 11.518826 11.203131 138 H 17.307071 9.911498 11.755938 139 H 15.576702 10.355588 11.937705 140 H 12.941082 4.605024 11.600612 141 H 13.855088 6.025569 12.201473 142 H 14.683223 4.447572 12.018494 143 H 13.771684 3.891015 2.950781 144 H 15.319804 4.644311 2.428671 145 H 13.805203 5.608598 2.443599 146 H 16.609503 11.267952 3.025422 147 H 15.386965 10.039024 2.564868 148 H 17.137739 9.633452 2.493121 149 H 12.653062 7.859772 3.053656 150 H 11.860096 8.842445 1.786242 151 H 12.389191 7.169100 1.408088 152 H 8.616094 2.535547 4.372832 153 H 9.615355 1.040651 4.394153 154 H 9.543923 2.044947 2.911218 155 H 13.240709 2.928554 9.290250 156 H 12.709192 1.216624 9.141071 157 H 12.567696 2.059371 10.717570 158 H 11.994031 7.475656 11.745646 159 H 11.303769 6.466481 13.071721 160 H 10.760123 8.163133 12.852112 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000149 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105786 Norm of Displacement of Cartesian Coordinates: 0.300216 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 159 -18979.0034406 -0.0000843 0.000567 0.059131 Step 159 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.842636E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.566755E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.591310E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601367Ha -20.4189571Ha 1.49E-02 70.6m 1 Ef -18978.594753Ha -20.4123433Ha 1.17E-02 70.6m 2 Ef -18978.602766Ha -20.4203559Ha 2.54E-03 70.6m 3 Ef -18978.602045Ha -20.4196353Ha 1.23E-03 70.7m 4 Ef -18978.601938Ha -20.4195283Ha 8.47E-04 70.7m 5 Ef -18978.601897Ha -20.4194867Ha 5.60E-04 70.7m 6 Ef -18978.601896Ha -20.4194856Ha 9.02E-05 70.7m 7 Ef -18978.601914Ha -20.4195040Ha 4.09E-05 70.7m 8 Ef -18978.601920Ha -20.4195096Ha 1.99E-05 70.8m 9 Ef -18978.601921Ha -20.4195112Ha 1.11E-05 70.8m 10 Ef -18978.601922Ha -20.4195120Ha 6.37E-06 70.8m 11 Ef -18978.601923Ha -20.4195126Ha 2.58E-06 70.8m 12 Ef -18978.601923Ha -20.4195128Ha 1.30E-06 70.8m 13 Ef -18978.601923Ha -20.4195130Ha 8.02E-07 70.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17090Ha -4.650eV Energy of Lowest Unoccupied Molecular Orbital: -0.12078Ha -3.287eV 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 15.647707 19.735836 17.783779 0.000742 -0.001508 0.000980 df S 13.679481 21.487785 21.504826 -0.000509 0.000843 -0.000470 df Au 16.833604 20.936662 8.721686 -0.000541 0.000099 0.000176 df S 14.396962 21.041648 4.781716 0.000116 -0.000188 -0.000026 df Au 18.104577 24.210737 13.139056 -0.000004 0.000316 0.000909 df Au 21.865765 26.502955 16.237179 0.000725 0.002272 0.002928 df Au 13.902903 25.605880 10.071045 -0.000724 0.004006 -0.000142 df Au 14.582520 15.566397 13.066309 0.000682 0.001733 0.001260 df Au 10.571290 17.852283 15.850474 -0.003096 -0.002499 -0.000280 df Au 15.443452 11.040546 10.204004 -0.003335 -0.002859 0.000044 df Au 23.219722 22.305377 13.511240 -0.000387 0.000243 -0.001176 df Au 26.577784 19.811419 16.460897 -0.001338 0.000774 0.000181 df Au 22.357069 26.559846 10.818571 0.000120 -0.003432 0.000893 df Au 27.225301 19.755954 11.084762 0.001399 -0.000633 -0.000035 df Au 13.618920 20.991534 12.937910 0.000237 -0.000605 0.000179 df S 7.782543 15.613393 18.643901 0.000167 0.000033 0.000230 df S 30.969529 18.194234 9.028494 0.000328 -0.000021 -0.000286 df Au 23.777269 16.371481 13.350887 -0.000750 -0.000384 -0.000207 df Au 20.870506 20.371730 18.118597 -0.004410 0.002999 0.000923 df S 22.698636 22.143912 21.924883 0.001819 -0.000971 -0.000311 df Au 21.998707 19.606560 9.066075 -0.000351 -0.000535 -0.000098 df S 23.720085 21.596697 5.265282 0.000368 0.000121 0.000100 df Au 23.621834 11.851966 16.227467 0.001432 -0.001090 0.000337 df S 22.101973 30.499905 8.541353 0.000356 -0.000186 -0.000452 df S 20.966468 30.326914 18.498209 -0.000921 0.000721 -0.001610 df Au 19.656827 12.792604 13.008304 -0.000236 0.000578 0.000113 df S 27.176661 10.362065 18.662041 0.000228 -0.000129 -0.000098 df Au 24.188009 11.683697 10.846818 -0.001321 0.000199 -0.000175 df S 27.848054 9.872375 8.870699 0.000035 0.000211 -0.000271 df S 30.607856 18.521924 18.171719 -0.000104 0.000005 -0.000258 df Au 15.629153 10.841599 15.527048 0.003399 0.001748 0.000234 df S 12.370702 8.152643 17.233087 0.000068 0.000167 0.000045 df S 12.631480 8.866828 7.351211 0.000177 0.000053 -0.000111 df S 13.387197 29.236470 7.369574 -0.000005 -0.000156 0.000055 df Au 18.633640 15.459705 17.653428 -0.000640 0.001224 0.000826 df S 18.320031 12.714879 21.292601 0.000550 -0.000383 -0.000412 df Au 18.229228 15.798884 8.841982 -0.000516 0.000266 0.000135 df S 19.519210 13.601757 4.981759 0.000061 -0.000230 0.000081 df Au 13.313929 25.506998 15.317158 0.000363 -0.003861 -0.000978 df Au 10.444412 17.851258 10.470834 0.002630 0.002767 -0.001147 df S 6.993359 15.607584 8.557859 0.000318 0.000081 0.000589 df S 12.270997 29.688044 16.825531 -0.000018 -0.000098 0.000443 df Au 10.126159 11.913793 17.919292 -0.000120 -0.000075 -0.000343 df Au 9.832971 12.268818 7.916750 -0.000203 -0.000253 -0.000228 df Au 16.612853 29.962926 17.700741 -0.000085 0.000033 -0.000148 df Au 17.740836 29.834966 8.039583 -0.000066 0.000250 0.000014 df Au 28.824179 14.492764 18.603018 0.000038 -0.000115 0.000225 df Au 29.328681 14.070661 8.867249 -0.000392 -0.000033 0.000280 df Au 20.208667 9.802542 7.175801 0.000012 0.000073 -0.000051 df S 20.838935 5.643209 8.622798 0.000085 -0.000028 0.000183 df Au 20.533056 5.733058 13.024680 -0.000040 0.000223 -0.000008 df Au 19.683489 9.069182 19.148284 -0.000776 0.000124 -0.000291 df S 20.397650 5.047282 17.391842 0.000189 -0.000264 0.000046 df Au 26.416275 24.245575 7.605457 -0.000085 0.000012 0.000027 df S 29.881140 26.381129 9.415960 0.000074 0.000133 -0.000034 df Au 29.179234 26.380941 13.787494 0.000047 -0.000054 -0.000039 df Au 25.852948 24.381631 19.754338 0.000752 -0.000835 0.000083 df S 29.223609 26.807108 18.189045 -0.000325 0.000371 -0.000127 df Au 10.657411 22.235256 6.875271 0.000088 0.000133 0.000110 df S 6.677950 23.557648 8.378301 0.000023 0.000008 -0.000123 df Au 6.902305 23.656704 12.799490 -0.000036 -0.000101 0.000039 df Au 10.195363 22.775883 19.080347 -0.000042 -0.000208 0.000044 df S 6.423601 24.167784 17.164343 0.000030 0.000135 0.000043 df Au 18.934292 18.715435 13.423410 0.003740 -0.001551 -0.002879 df C 6.329344 16.850914 5.385036 0.000172 0.000193 0.000242 df C 13.872280 9.336707 4.141295 0.000011 0.000014 0.000031 df C 8.635744 16.500936 21.891110 0.000044 0.000002 0.000144 df C 13.207393 7.058962 20.423896 -0.000010 -0.000011 0.000034 df C 4.026083 21.850120 18.117436 0.000107 0.000146 -0.000001 df C 6.453621 26.902451 7.481047 -0.000091 0.000008 -0.000025 df C 13.884152 17.746867 3.828278 -0.000050 0.000043 0.000041 df C 15.623053 24.275458 22.186632 -0.000122 -0.000155 0.000049 df C 10.706117 29.593156 19.921613 -0.000021 -0.000008 -0.000046 df C 21.285442 29.629238 21.887828 -0.000081 0.000062 0.000155 df C 23.286971 30.165799 5.292232 -0.000209 -0.000088 0.000015 df C 13.231945 28.101057 4.089335 -0.000012 -0.000084 0.000053 df C 21.143040 23.527671 3.989955 0.000118 -0.000012 0.000051 df C 29.529533 29.734446 8.605747 -0.000128 -0.000186 -0.000053 df C 28.290280 30.109905 18.713378 -0.000118 0.000005 0.000129 df C 24.359948 19.605784 23.596002 -0.000107 0.000149 0.000023 df C 31.141229 19.792697 21.354926 -0.000525 0.000421 0.000138 df C 26.293984 9.696638 21.959748 0.000473 -0.000871 -0.000468 df C 27.148600 9.090025 5.563801 0.000190 0.000077 0.000032 df C 30.935131 19.261814 5.725047 -0.000032 -0.000089 -0.000053 df C 22.657347 14.792154 4.128334 -0.000045 0.000035 0.000027 df C 18.013234 3.916697 7.581912 -0.000010 -0.000095 -0.000074 df C 23.648619 4.154995 18.203382 -0.000021 0.000276 0.000148 df C 20.949222 13.698353 23.313230 -0.000158 -0.000249 -0.000128 df H 5.172376 15.448164 4.386418 0.000112 -0.000117 -0.000107 df H 8.067068 17.224514 4.326794 -0.000092 -0.000060 -0.000066 df H 5.265623 18.613447 5.626677 -0.000130 -0.000100 -0.000035 df H 12.403991 8.735594 2.805418 -0.000027 -0.000010 -0.000013 df H 15.557620 8.146375 3.929485 -0.000004 0.000026 -0.000006 df H 14.389267 11.311154 3.800239 0.000041 -0.000045 0.000015 df H 10.686832 16.518242 22.166579 -0.000021 0.000009 -0.000016 df H 7.756198 15.127802 23.172671 0.000023 -0.000061 -0.000017 df H 7.870901 18.396991 22.243331 -0.000011 -0.000018 -0.000005 df H 14.673217 5.607441 20.221971 0.000051 -0.000010 -0.000005 df H 11.502523 6.229331 21.266225 0.000022 -0.000053 0.000003 df H 13.905580 8.607222 21.604966 -0.000006 0.000000 0.000015 df H 3.818230 21.978964 20.176958 0.000024 0.000036 0.000048 df H 4.568825 19.926382 17.575169 -0.000025 0.000012 0.000038 df H 2.243205 22.381306 17.200817 -0.000051 0.000080 0.000040 df H 4.698002 27.649803 8.293933 0.000047 -0.000033 0.000031 df H 6.361931 26.995105 5.411585 0.000032 -0.000001 0.000041 df H 8.076476 27.983532 8.178709 0.000045 0.000013 -0.000002 df H 13.222107 16.593331 5.417855 0.000055 -0.000005 0.000006 df H 15.690484 16.996435 3.140611 0.000014 -0.000017 -0.000005 df H 12.485564 17.744550 2.296637 -0.000017 0.000001 -0.000001 df H 16.013404 25.376854 20.472180 0.000085 0.000004 -0.000014 df H 17.409479 23.584795 22.984609 0.000035 -0.000007 -0.000068 df H 14.628730 25.442847 23.584285 0.000011 0.000044 -0.000027 df H 11.567387 28.193372 21.177632 -0.000002 0.000010 0.000029 df H 8.720468 29.096000 19.591834 -0.000011 -0.000047 0.000001 df H 10.838338 31.486483 20.758651 -0.000041 0.000001 -0.000038 df H 20.516675 31.235952 22.950428 -0.000038 0.000007 -0.000004 df H 23.307017 29.410886 22.293875 0.000005 -0.000025 -0.000024 df H 20.298067 27.887777 22.407942 0.000020 -0.000049 0.000001 df H 22.790634 31.897074 4.263734 0.000026 0.000047 0.000014 df H 22.462366 28.524962 4.349713 0.000007 0.000099 0.000064 df H 25.345537 29.954427 5.370591 0.000067 -0.000017 -0.000035 df H 11.355468 27.268541 3.792742 -0.000003 -0.000032 -0.000018 df H 14.675764 26.670140 3.706568 0.000025 0.000036 -0.000004 df H 13.493461 29.734821 2.838636 -0.000091 0.000002 -0.000022 df H 21.931983 24.724807 2.491132 0.000005 0.000001 0.000009 df H 20.249442 24.679655 5.462291 -0.000033 0.000060 0.000012 df H 19.733192 22.238597 3.184365 -0.000047 -0.000008 0.000019 df H 29.705892 29.911267 6.546965 0.000072 0.000050 -0.000007 df H 31.080588 30.762113 9.521561 0.000015 0.000019 0.000017 df H 27.711164 30.485708 9.251678 0.000046 0.000020 0.000008 df H 26.436376 30.513882 17.884011 0.000014 0.000028 -0.000024 df H 29.737207 31.312048 17.840302 0.000006 0.000031 -0.000096 df H 28.255469 30.436657 20.760462 0.000054 0.000024 -0.000071 df H 22.960630 18.638060 24.776370 0.000029 0.000047 -0.000176 df H 25.805497 20.463727 24.808493 0.000203 -0.000030 -0.000199 df H 25.217184 18.265690 22.270961 -0.000029 0.000012 0.000044 df H 31.634533 21.793903 21.131123 0.000168 -0.000150 -0.000097 df H 32.734968 18.762025 22.193018 0.000015 -0.000059 0.000155 df H 29.474705 19.610888 22.561747 0.000203 -0.000133 0.000131 df H 24.449247 8.747244 21.975235 -0.000362 0.000581 0.000005 df H 26.185560 11.428606 23.083673 0.000002 0.000120 0.000332 df H 27.757976 8.457917 22.749146 0.000150 0.000519 -0.000100 df H 26.022729 7.349777 5.567655 -0.000067 0.000065 -0.000015 df H 28.953092 8.772297 4.593174 0.000010 -0.000020 0.000039 df H 26.092457 10.598050 4.625733 -0.000022 0.000013 -0.000014 df H 31.402210 21.282345 5.721906 0.000019 0.000053 -0.000005 df H 29.088708 18.969539 4.838794 0.000111 0.000121 0.000094 df H 32.395834 18.195228 4.709319 -0.000014 0.000040 0.000070 df H 23.920201 14.848151 5.770028 0.000014 -0.000023 -0.000018 df H 22.429340 16.708085 3.372915 0.000011 0.000006 0.000007 df H 23.423635 13.543836 2.659892 0.000031 -0.000004 -0.000010 df H 16.275655 4.813012 8.264553 -0.000054 0.000034 -0.000078 df H 18.156773 1.983563 8.316811 -0.000060 0.000042 -0.000018 df H 18.033090 3.876048 5.509019 -0.000050 0.000063 -0.000052 df H 25.007144 5.583123 17.570780 -0.000124 -0.000134 0.000008 df H 24.035095 2.340665 17.277210 -0.000079 -0.000105 -0.000090 df H 23.746495 3.921181 20.261255 -0.000083 -0.000034 -0.000058 df H 22.641621 14.085097 22.188758 0.000138 -0.000013 0.000028 df H 21.321110 12.208120 24.705555 0.000159 -0.000066 -0.000060 df H 20.330198 15.424871 24.276676 -0.000027 -0.000139 -0.000002 df binding energy -20.8212233Ha -566.57456eV -13065.776kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1713740Ha Electrostatic = 5.1076862Ha Exchange-correlation = 7.3382524Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4017102Ha ===================== Total DFT-D energy = -18979.0036334Ha Total Energy Binding E Time Iter Ef -18979.003633Ha -20.8212233Ha 71.0m 15 Df binding energy extrapolated to T=0K -20.8212233 Ha -566.57456 eV Evaluating last optimization step: Predicted energy change = -0.000149 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 8.280410 10.443755 9.410771 2 S 7.238869 11.370846 11.379864 3 Au 8.907960 11.079205 4.615318 4 S 7.618544 11.134760 2.530375 5 Au 9.580529 12.811770 6.952889 6 Au 11.570865 14.024760 8.592345 7 Au 7.357099 13.550048 5.329368 8 Au 7.716737 8.237382 6.914393 9 Au 5.594086 9.447021 8.387710 10 Au 8.172323 5.842406 5.399726 11 Au 12.287348 11.803497 7.149840 12 Au 14.064358 10.483752 8.710732 13 Au 11.830852 14.054865 5.724941 14 Au 14.407009 10.454400 5.865804 15 Au 7.206822 11.108242 6.846447 16 S 4.118345 8.262252 9.865928 17 S 16.388369 9.627974 4.777673 18 Au 12.582389 8.663415 7.064985 19 Au 11.044196 10.780255 9.587949 20 S 12.011601 11.718054 11.602148 21 Au 11.641214 10.375345 4.797560 22 S 12.552128 11.428480 2.786267 23 Au 12.500136 6.271790 8.587206 24 S 11.695860 16.139855 4.519889 25 S 11.094977 16.048312 9.788831 26 Au 10.401945 6.769555 6.883698 27 S 14.381270 5.483369 9.875527 28 Au 12.799743 6.182746 5.739889 29 S 14.736556 5.224236 4.694172 30 S 16.196980 9.801380 9.616060 31 Au 8.270592 5.737127 8.216560 32 S 6.546294 4.314193 9.119357 33 S 6.684292 4.692124 3.890093 34 S 7.084200 15.471274 3.899811 35 Au 9.860498 8.180924 9.341792 36 S 9.694543 6.728424 11.267559 37 Au 9.646492 8.360409 4.678975 38 S 10.329121 7.197740 2.636234 39 Au 7.045428 13.497722 8.105491 40 Au 5.526945 9.446479 5.540927 41 S 3.700726 8.259178 4.528624 42 S 6.493532 15.710236 8.903687 43 Au 5.358532 6.304508 9.482481 44 Au 5.203384 6.492379 4.189364 45 Au 8.791143 15.855697 9.366829 46 Au 9.388046 15.787984 4.254364 47 Au 15.253099 7.669241 9.844293 48 Au 15.520070 7.445873 4.692346 49 Au 10.693966 5.187282 3.797270 50 S 11.027490 2.986258 4.562988 51 Au 10.865625 3.033803 6.892364 52 Au 10.416054 4.799204 10.132835 53 S 10.793971 2.670907 9.203367 54 Au 13.978891 12.830206 4.024634 55 S 15.812418 13.960292 4.982711 56 Au 15.440986 13.960193 7.296027 57 Au 13.680791 12.902204 10.453545 58 S 15.464468 14.185710 9.625228 59 Au 5.639659 11.766391 3.638237 60 S 3.533819 12.466170 4.433606 61 Au 3.652542 12.518589 6.773198 62 Au 5.395154 12.052478 10.096885 63 S 3.399223 12.789040 9.082979 64 Au 10.019596 9.903782 7.103363 65 C 3.349345 8.917120 2.849639 66 C 7.340895 4.940772 2.191479 67 C 4.569839 8.731919 11.584276 68 C 6.989051 3.735442 10.807860 69 C 2.130512 11.562586 9.587334 70 C 3.415109 14.236164 3.958799 71 C 7.347177 9.391238 2.025837 72 C 8.267363 12.846019 11.740660 73 C 5.665433 15.660024 10.542064 74 C 11.263771 15.679117 11.582540 75 C 12.322934 15.963053 2.800529 76 C 7.002044 14.870439 2.163983 77 C 11.188415 12.450307 2.111393 78 C 15.626356 15.734791 4.553965 79 C 14.970572 15.933475 9.902693 80 C 12.890729 10.374934 12.486467 81 C 16.479229 10.473844 11.300540 82 C 13.914177 5.131240 11.620598 83 C 14.366421 4.810234 2.944237 84 C 16.370166 10.192913 3.029565 85 C 11.989752 7.827671 2.184620 86 C 9.532193 2.072627 4.012175 87 C 12.514310 2.198729 9.632815 88 C 11.085851 7.248856 12.336830 89 H 2.737103 8.174817 2.321193 90 H 4.268908 9.114820 2.289641 91 H 2.786447 9.849812 2.977509 92 H 6.563910 4.622677 1.484563 93 H 8.232738 4.310876 2.079394 94 H 7.614472 5.985605 2.011000 95 H 5.655228 8.741077 11.730048 96 H 4.104403 8.005288 12.262450 97 H 4.165102 9.735268 11.770664 98 H 7.764732 2.967330 10.701006 99 H 6.086873 3.296420 11.253602 100 H 7.358516 4.554746 11.432855 101 H 2.020521 11.630767 10.677186 102 H 2.417718 10.544587 9.300379 103 H 1.187053 11.843677 9.102280 104 H 2.486075 14.631646 4.388961 105 H 3.366589 14.285194 2.863687 106 H 4.273887 14.808247 4.327986 107 H 6.996838 8.780813 2.867005 108 H 8.303046 8.994126 1.661940 109 H 6.607076 9.390012 1.215328 110 H 8.473928 13.428853 10.833411 111 H 9.212699 12.480536 12.162931 112 H 7.741190 13.463775 12.480266 113 H 6.121198 14.919290 11.206720 114 H 4.614673 15.396940 10.367552 115 H 5.735402 16.661929 10.985005 116 H 10.856957 16.529354 12.144844 117 H 12.333542 15.563570 11.797411 118 H 10.741274 14.757576 11.857772 119 H 12.060284 16.879204 2.256271 120 H 11.886572 15.094760 2.301769 121 H 13.412281 15.851200 2.841995 122 H 6.009055 14.429890 2.007033 123 H 7.766080 14.113230 1.961431 124 H 7.140432 15.734989 1.502142 125 H 11.605906 13.083804 1.318250 126 H 10.715543 13.059911 2.890520 127 H 10.442356 11.768159 1.685094 128 H 15.719681 15.828361 3.464505 129 H 16.447139 16.278609 5.038593 130 H 14.664116 16.132342 4.895777 131 H 13.989527 16.147251 9.463811 132 H 15.736252 16.569622 9.440681 133 H 14.952150 16.106385 10.985963 134 H 12.150242 9.862837 13.111090 135 H 13.655681 10.828938 13.128089 136 H 13.344359 9.665787 11.785285 137 H 16.740274 11.532837 11.182109 138 H 17.322599 9.928436 11.744040 139 H 15.597342 10.377635 11.939162 140 H 12.937984 4.628842 11.628793 141 H 13.856802 6.047758 12.215354 142 H 14.688888 4.475737 12.038330 143 H 13.770635 3.889335 2.946276 144 H 15.321316 4.642099 2.430603 145 H 13.807534 5.608246 2.447833 146 H 16.617334 11.262132 3.027902 147 H 15.393082 10.038248 2.560579 148 H 17.143137 9.628500 2.492064 149 H 12.658025 7.857303 3.053367 150 H 11.869095 8.841538 1.784870 151 H 12.395254 7.167090 1.407554 152 H 8.612706 2.546936 4.373413 153 H 9.608150 1.049656 4.401067 154 H 9.542700 2.051116 2.915247 155 H 13.233211 2.954461 9.298057 156 H 12.718824 1.238627 9.142706 157 H 12.566104 2.075000 10.721794 158 H 11.981430 7.453512 11.741785 159 H 11.282646 6.460259 13.073616 160 H 10.758277 8.162490 12.846664 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.431E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.057263 Norm of Displacement of Cartesian Coordinates: 0.145219 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 160 -18979.0036334 -0.0001928 0.000709 0.030345 Step 160 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.192840E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.709415E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.303447E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601883Ha -20.4194734Ha 1.49E-02 71.0m 1 Ef -18978.594814Ha -20.4124040Ha 1.16E-02 71.1m 2 Ef -18978.602817Ha -20.4204074Ha 2.53E-03 71.1m 3 Ef -18978.602107Ha -20.4196970Ha 1.23E-03 71.1m 4 Ef -18978.602002Ha -20.4195923Ha 8.57E-04 71.1m 5 Ef -18978.601962Ha -20.4195520Ha 5.87E-04 71.1m 6 Ef -18978.601958Ha -20.4195478Ha 8.96E-05 71.2m 7 Ef -18978.601977Ha -20.4195670Ha 3.94E-05 71.2m 8 Ef -18978.601982Ha -20.4195715Ha 1.83E-05 71.2m 9 Ef -18978.601983Ha -20.4195728Ha 1.08E-05 71.2m 10 Ef -18978.601984Ha -20.4195739Ha 6.44E-06 71.2m 11 Ef -18978.601985Ha -20.4195751Ha 2.29E-06 71.3m 12 Ef -18978.601986Ha -20.4195756Ha 9.82E-07 71.3m 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: -0.12078Ha -3.287eV 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 15.651876 19.731129 17.781036 0.000753 -0.001411 0.001090 df S 13.685065 21.475186 21.503679 -0.000384 0.000742 -0.000546 df Au 16.835132 20.937488 8.719569 -0.000569 0.000200 0.000129 df S 14.396286 21.039914 4.779821 0.000039 -0.000235 -0.000075 df Au 18.106210 24.210097 13.137909 -0.000012 0.000319 0.000871 df Au 21.869331 26.503495 16.235281 0.000792 0.002209 0.002839 df Au 13.904491 25.605782 10.074409 -0.000657 0.003942 -0.000063 df Au 14.583007 15.563712 13.061147 0.000690 0.001558 0.001189 df Au 10.569563 17.850378 15.846156 -0.003128 -0.002413 -0.000328 df Au 15.447121 11.043850 10.197898 -0.003299 -0.002788 -0.000035 df Au 23.219847 22.306418 13.509413 -0.000416 0.000322 -0.001122 df Au 26.578455 19.814043 16.457331 -0.001375 0.000785 0.000134 df Au 22.358055 26.561675 10.817406 0.000123 -0.003386 0.000889 df Au 27.229059 19.751543 11.083556 0.001507 -0.000714 -0.000003 df Au 13.619874 20.990307 12.937909 0.000168 -0.000714 0.000172 df S 7.778701 15.605543 18.634168 0.000128 -0.000134 0.000159 df S 30.968522 18.184694 9.023444 0.000317 0.000060 -0.000464 df Au 23.778595 16.371532 13.349982 -0.000712 -0.000340 -0.000184 df Au 20.873967 20.359060 18.117648 -0.004621 0.002851 0.000908 df S 22.707810 22.132461 21.921687 0.001922 -0.000805 -0.000362 df Au 22.002130 19.608368 9.063292 -0.000271 -0.000453 -0.000155 df S 23.726908 21.596621 5.263129 0.000478 0.000037 0.000089 df Au 23.618914 11.855590 16.231968 0.001565 -0.001150 0.000411 df S 22.097225 30.500630 8.540350 0.000285 -0.000224 -0.000453 df S 20.965570 30.324391 18.501401 -0.001092 0.000771 -0.001639 df Au 19.657839 12.790724 13.005146 -0.000365 0.000588 0.000279 df S 27.168890 10.371252 18.674732 0.000001 -0.000264 0.000159 df Au 24.189999 11.683050 10.846701 -0.001367 0.000190 -0.000301 df S 27.847564 9.861667 8.872342 0.000072 0.000133 -0.000216 df S 30.611277 18.527697 18.163296 -0.000133 0.000089 -0.000222 df Au 15.629610 10.841543 15.523263 0.003416 0.001806 0.000221 df S 12.373466 8.149746 17.228350 0.000117 0.000298 0.000079 df S 12.630041 8.873602 7.349794 0.000117 0.000186 0.000004 df S 13.382589 29.236228 7.372066 -0.000052 -0.000129 0.000019 df Au 18.635682 15.451762 17.646408 -0.000512 0.001141 0.000687 df S 18.299629 12.722299 21.296092 0.000348 -0.000183 -0.000331 df Au 18.233233 15.798034 8.836995 -0.000548 0.000057 0.000020 df S 19.524226 13.603609 4.976989 0.000034 -0.000164 0.000127 df Au 13.317938 25.505603 15.322318 0.000337 -0.003742 -0.000825 df Au 10.447780 17.850355 10.467662 0.002819 0.002872 -0.001028 df S 6.991523 15.610256 8.551502 0.000300 -0.000167 0.000247 df S 12.271409 29.686614 16.828175 -0.000050 -0.000086 0.000423 df Au 10.125132 11.907922 17.912332 -0.000120 -0.000135 -0.000354 df Au 9.832806 12.276370 7.909827 -0.000239 -0.000121 -0.000184 df Au 16.613814 29.962561 17.702452 0.000070 0.000081 -0.000140 df Au 17.737045 29.837132 8.035690 0.000011 0.000299 -0.000030 df Au 28.820945 14.501673 18.608437 0.000030 -0.000080 0.000165 df Au 29.327957 14.060078 8.865675 -0.000438 -0.000151 0.000245 df Au 20.210071 9.805235 7.174205 0.000042 0.000038 -0.000052 df S 20.837431 5.648739 8.628505 0.000164 0.000058 0.000149 df Au 20.530707 5.743705 13.031065 -0.000085 0.000319 -0.000018 df Au 19.673959 9.075966 19.154766 -0.000770 0.000089 -0.000345 df S 20.397006 5.054407 17.398726 0.000272 -0.000416 0.000105 df Au 26.419729 24.245991 7.607218 -0.000090 0.000091 0.000051 df S 29.883807 26.379484 9.420427 0.000076 0.000149 0.000024 df Au 29.178764 26.382035 13.790523 0.000025 -0.000065 -0.000047 df Au 25.856831 24.379749 19.756011 0.000731 -0.000922 0.000167 df S 29.222625 26.812572 18.190799 -0.000316 0.000358 -0.000255 df Au 10.659122 22.234226 6.876159 0.000076 0.000061 0.000103 df S 6.681486 23.557702 8.381974 0.000103 0.000084 -0.000105 df Au 6.905662 23.655614 12.802512 -0.000049 -0.000119 -0.000079 df Au 10.200532 22.768383 19.082260 0.000063 -0.000209 0.000076 df S 6.428088 24.164641 17.168475 -0.000098 0.000114 0.000097 df Au 18.935471 18.713605 13.420988 0.003742 -0.001529 -0.002691 df C 6.324016 16.860855 5.383886 0.000184 0.000268 0.000538 df C 13.872110 9.336896 4.139236 0.000008 -0.000030 0.000015 df C 8.626977 16.494170 21.883230 0.000053 0.000075 0.000273 df C 13.205865 7.055638 20.420252 -0.000010 -0.000031 0.000067 df C 4.030071 21.847871 18.120678 0.000178 0.000214 -0.000032 df C 6.453189 26.901780 7.484673 -0.000101 -0.000035 -0.000015 df C 13.882666 17.745101 3.828250 -0.000059 0.000110 0.000072 df C 15.626391 24.263997 22.186741 -0.000196 -0.000191 0.000046 df C 10.709094 29.590317 19.925377 0.000015 0.000005 -0.000068 df C 21.283430 29.620674 21.890323 -0.000114 0.000058 0.000257 df C 23.286421 30.168945 5.292837 -0.000226 -0.000077 0.000060 df C 13.222667 28.100955 4.092112 -0.000017 -0.000114 0.000079 df C 21.149217 23.528016 3.988520 0.000089 -0.000003 0.000048 df C 29.534050 29.732532 8.609440 -0.000162 -0.000271 -0.000033 df C 28.284780 30.114476 18.714035 -0.000168 0.000045 0.000153 df C 24.373502 19.592570 23.586849 -0.000123 0.000099 0.000087 df C 31.158616 19.810061 21.339513 -0.000622 0.000671 0.000122 df C 26.286434 9.709219 21.971231 0.000536 -0.001172 -0.000846 df C 27.148053 9.084518 5.564014 0.000244 0.000167 0.000012 df C 30.934261 19.254060 5.721636 -0.000001 -0.000113 0.000087 df C 22.664373 14.791085 4.126966 -0.000060 0.000018 0.000030 df C 18.010915 3.921564 7.589135 -0.000091 -0.000146 -0.000098 df C 23.648595 4.167157 18.210849 -0.000062 0.000358 0.000138 df C 20.926517 13.704966 23.320604 -0.000145 -0.000233 -0.000129 df H 5.162171 15.462501 4.384455 0.000109 -0.000127 -0.000141 df H 8.059855 17.231816 4.321206 -0.000076 -0.000116 -0.000126 df H 5.264474 18.625118 5.630899 -0.000150 -0.000118 -0.000040 df H 12.403622 8.735244 2.803915 -0.000018 -0.000001 -0.000004 df H 15.556442 8.144720 3.929868 -0.000002 0.000032 -0.000011 df H 14.390868 11.310452 3.795561 0.000042 -0.000035 0.000020 df H 10.677711 16.511796 22.161091 -0.000020 0.000004 -0.000029 df H 7.746052 15.120597 23.163343 0.000028 -0.000069 -0.000032 df H 7.861105 18.390050 22.233885 -0.000008 -0.000023 -0.000013 df H 14.671771 5.603948 20.220195 0.000054 -0.000008 -0.000005 df H 11.499468 6.226174 21.259645 0.000015 -0.000049 -0.000010 df H 13.902484 8.603731 21.602429 0.000001 0.000004 0.000009 df H 3.821557 21.976364 20.180179 0.000016 0.000029 0.000048 df H 4.571912 19.923858 17.578342 -0.000033 0.000003 0.000048 df H 2.247337 22.379406 17.203931 -0.000057 0.000069 0.000043 df H 4.696934 27.646710 8.298334 0.000051 -0.000044 0.000034 df H 6.360353 26.994357 5.415232 0.000028 -0.000002 0.000034 df H 8.074868 27.985085 8.181711 0.000039 0.000017 0.000000 df H 13.220393 16.592191 5.418250 0.000050 -0.000014 0.000007 df H 15.688697 16.993857 3.140555 0.000020 -0.000023 -0.000010 df H 12.483916 17.742202 2.296727 -0.000015 -0.000007 -0.000005 df H 16.013687 25.367536 20.472959 0.000096 0.000004 -0.000019 df H 17.414704 23.574888 22.981861 0.000044 0.000003 -0.000087 df H 14.632288 25.429223 23.586364 0.000007 0.000050 -0.000034 df H 11.570856 28.189300 21.179735 -0.000007 0.000000 0.000028 df H 8.723030 29.093938 19.596813 -0.000015 -0.000041 -0.000000 df H 10.842481 31.482943 20.763784 -0.000041 -0.000007 -0.000041 df H 20.514523 31.225634 22.955402 -0.000035 0.000001 -0.000020 df H 23.304988 29.401380 22.296064 0.000016 -0.000035 -0.000040 df H 20.295936 27.878276 22.406840 0.000033 -0.000045 -0.000009 df H 22.788226 31.899412 4.263872 0.000030 0.000050 0.000014 df H 22.466091 28.526689 4.349041 0.000003 0.000086 0.000056 df H 25.345339 29.961753 5.373543 0.000067 -0.000011 -0.000045 df H 11.344879 27.270883 3.797113 -0.000006 -0.000014 -0.000027 df H 14.664511 26.668525 3.707736 0.000022 0.000039 -0.000003 df H 13.484617 29.734470 2.841107 -0.000096 0.000011 -0.000033 df H 21.938042 24.727368 2.491398 -0.000001 0.000018 0.000013 df H 20.255178 24.678128 5.461993 -0.000026 0.000062 0.000009 df H 19.739808 22.239494 3.181281 -0.000054 0.000002 0.000019 df H 29.711183 29.908986 6.550681 0.000095 0.000055 -0.000004 df H 31.085473 30.759844 9.525164 0.000020 0.000033 0.000012 df H 27.716160 30.485253 9.254982 0.000060 0.000034 0.000027 df H 26.431715 30.516421 17.881969 0.000033 0.000027 -0.000046 df H 29.731857 31.317908 17.842912 0.000019 0.000032 -0.000094 df H 28.247212 30.440942 20.761102 0.000065 0.000021 -0.000065 df H 22.975967 18.619567 24.764796 0.000026 0.000022 -0.000214 df H 25.818162 20.449847 24.800819 0.000207 -0.000037 -0.000223 df H 25.232741 18.257209 22.258217 -0.000032 0.000017 0.000052 df H 31.655362 21.809330 21.105840 0.000268 -0.000167 -0.000124 df H 32.754809 18.779742 22.173740 0.000038 -0.000085 0.000162 df H 29.497599 19.633308 22.554949 0.000221 -0.000245 0.000163 df H 24.442785 8.757983 21.988866 -0.000380 0.000706 0.000028 df H 26.174230 11.442765 23.092868 0.000032 0.000123 0.000396 df H 27.753368 8.476913 22.765229 0.000211 0.000649 -0.000036 df H 26.021161 7.344835 5.564621 -0.000088 0.000064 -0.000034 df H 28.952441 8.767403 4.593064 0.000004 -0.000019 0.000042 df H 26.092397 10.594078 4.627977 -0.000041 -0.000010 -0.000010 df H 31.402137 21.274438 5.719453 0.000033 0.000054 -0.000016 df H 29.087763 18.963074 4.834976 0.000101 0.000121 0.000089 df H 32.394665 18.187953 4.704924 -0.000009 0.000052 0.000074 df H 23.925652 14.846322 5.769939 0.000018 -0.000018 -0.000017 df H 22.438910 16.707120 3.371149 0.000016 -0.000008 0.000013 df H 23.431152 13.541928 2.659483 0.000032 -0.000008 -0.000013 df H 16.273507 4.819460 8.270080 -0.000054 0.000033 -0.000079 df H 18.153606 1.989372 8.326697 -0.000069 0.000044 -0.000013 df H 18.031825 3.878490 5.516317 -0.000035 0.000078 -0.000049 df H 25.005244 5.597506 17.579859 -0.000148 -0.000177 0.000014 df H 24.039185 2.354086 17.283764 -0.000050 -0.000107 -0.000094 df H 23.745613 3.931855 20.268587 -0.000099 -0.000049 -0.000060 df H 22.622382 14.081865 22.198212 0.000115 -0.000034 0.000028 df H 21.290765 12.218356 24.718829 0.000163 -0.000074 -0.000066 df H 20.311280 15.437159 24.276428 0.000003 -0.000143 0.000018 df binding energy -20.8212996Ha -566.57663eV -13065.824kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1672141Ha Electrostatic = 5.1033383Ha Exchange-correlation = 7.3383779Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4017239Ha ===================== Total DFT-D energy = -18979.0037096Ha Total Energy Binding E Time Iter Ef -18979.003710Ha -20.8212996Ha 71.4m 14 Df binding energy extrapolated to T=0K -20.8212996 Ha -566.57663 eV Evaluating last optimization step: Predicted energy change = -0.431E-04 Ha Actual energy change = -0.762E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.282616 10.441264 9.409319 2 S 7.241825 11.364179 11.379257 3 Au 8.908768 11.079642 4.614197 4 S 7.618186 11.133843 2.529373 5 Au 9.581394 12.811432 6.952282 6 Au 11.572751 14.025045 8.591340 7 Au 7.357940 13.549996 5.331148 8 Au 7.716995 8.235961 6.911661 9 Au 5.593172 9.446013 8.385425 10 Au 8.174264 5.844154 5.396495 11 Au 12.287414 11.804048 7.148873 12 Au 14.064713 10.485140 8.708845 13 Au 11.831373 14.055833 5.724324 14 Au 14.408998 10.452066 5.865165 15 Au 7.207327 11.107592 6.846446 16 S 4.116311 8.258098 9.860777 17 S 16.387836 9.622926 4.775001 18 Au 12.583091 8.663442 7.064506 19 Au 11.046028 10.773551 9.587446 20 S 12.016455 11.711994 11.600457 21 Au 11.643026 10.376302 4.796087 22 S 12.555739 11.428440 2.785128 23 Au 12.498591 6.273708 8.589588 24 S 11.693348 16.140238 4.519359 25 S 11.094502 16.046977 9.790520 26 Au 10.402480 6.768560 6.882027 27 S 14.377157 5.488230 9.882242 28 Au 12.800796 6.182404 5.739827 29 S 14.736296 5.218569 4.695041 30 S 16.198790 9.804435 9.611602 31 Au 8.270833 5.737097 8.214557 32 S 6.547756 4.312660 9.116850 33 S 6.683530 4.695708 3.889344 34 S 7.081761 15.471145 3.901130 35 Au 9.861578 8.176720 9.338077 36 S 9.683747 6.732351 11.269407 37 Au 9.648611 8.359959 4.676336 38 S 10.331775 7.198720 2.633709 39 Au 7.047549 13.496984 8.108221 40 Au 5.528727 9.446001 5.539248 41 S 3.699755 8.260591 4.525260 42 S 6.493750 15.709480 8.905087 43 Au 5.357989 6.301401 9.478798 44 Au 5.203297 6.496375 4.185700 45 Au 8.791652 15.855504 9.367734 46 Au 9.386040 15.789130 4.252304 47 Au 15.251387 7.673955 9.847161 48 Au 15.519686 7.440273 4.691513 49 Au 10.694709 5.188707 3.796426 50 S 11.026694 2.989184 4.566008 51 Au 10.864382 3.039438 6.895742 52 Au 10.411011 4.802795 10.136266 53 S 10.793631 2.674677 9.207009 54 Au 13.980719 12.830426 4.025566 55 S 15.813830 13.959422 4.985075 56 Au 15.440737 13.960772 7.297631 57 Au 13.682846 12.901207 10.454431 58 S 15.463947 14.188602 9.626156 59 Au 5.640565 11.765846 3.638707 60 S 3.535690 12.466199 4.435550 61 Au 3.654319 12.518012 6.774798 62 Au 5.397889 12.048510 10.097897 63 S 3.401598 12.787377 9.085166 64 Au 10.020220 9.902813 7.102081 65 C 3.346525 8.922380 2.849030 66 C 7.340805 4.940873 2.190390 67 C 4.565200 8.728339 11.580107 68 C 6.988243 3.733683 10.805932 69 C 2.132622 11.561396 9.589050 70 C 3.414881 14.235809 3.960718 71 C 7.346390 9.390303 2.025822 72 C 8.269130 12.839954 11.740718 73 C 5.667008 15.658522 10.544056 74 C 11.262706 15.674586 11.583860 75 C 12.322643 15.964718 2.800849 76 C 6.997134 14.870385 2.165453 77 C 11.191683 12.450490 2.110634 78 C 15.628746 15.733779 4.555920 79 C 14.967661 15.935894 9.903041 80 C 12.897902 10.367942 12.481623 81 C 16.488430 10.483033 11.292384 82 C 13.910182 5.137898 11.626675 83 C 14.366131 4.807320 2.944349 84 C 16.369706 10.188810 3.027759 85 C 11.993470 7.827105 2.183896 86 C 9.530966 2.075202 4.015997 87 C 12.514298 2.205164 9.636766 88 C 11.073836 7.252356 12.340732 89 H 2.731703 8.182403 2.320154 90 H 4.265091 9.118684 2.286684 91 H 2.785840 9.855988 2.979743 92 H 6.563714 4.622492 1.483768 93 H 8.232115 4.310000 2.079597 94 H 7.615320 5.985234 2.008524 95 H 5.650401 8.737666 11.727144 96 H 4.099034 8.001475 12.257513 97 H 4.159918 9.731595 11.765665 98 H 7.763967 2.965482 10.700066 99 H 6.085256 3.294749 11.250120 100 H 7.356878 4.552898 11.431513 101 H 2.022281 11.629391 10.678891 102 H 2.419352 10.543252 9.302058 103 H 1.189240 11.842671 9.103928 104 H 2.485510 14.630009 4.391289 105 H 3.365754 14.284799 2.865617 106 H 4.273036 14.809069 4.329575 107 H 6.995931 8.780209 2.867214 108 H 8.302101 8.992762 1.661910 109 H 6.606204 9.388769 1.215375 110 H 8.474078 13.423922 10.833824 111 H 9.215465 12.475294 12.161477 112 H 7.743073 13.456565 12.481366 113 H 6.123033 14.917135 11.207833 114 H 4.616029 15.395849 10.370187 115 H 5.737594 16.660056 10.987721 116 H 10.855818 16.523894 12.147476 117 H 12.332468 15.558540 11.798569 118 H 10.740147 14.752548 11.857189 119 H 12.059010 16.880442 2.256344 120 H 11.888543 15.095674 2.301414 121 H 13.412176 15.855077 2.843556 122 H 6.003451 14.431130 2.009346 123 H 7.760125 14.112376 1.962049 124 H 7.135752 15.734804 1.503449 125 H 11.609112 13.085159 1.318391 126 H 10.718579 13.059103 2.890362 127 H 10.445857 11.768633 1.683461 128 H 15.722481 15.827154 3.466471 129 H 16.449724 16.277408 5.040500 130 H 14.666760 16.132101 4.897526 131 H 13.987061 16.148594 9.462731 132 H 15.733421 16.572723 9.442062 133 H 14.947781 16.108653 10.986302 134 H 12.158358 9.853050 13.104966 135 H 13.662383 10.821593 13.124028 136 H 13.352591 9.661299 11.778541 137 H 16.751296 11.541000 11.168730 138 H 17.333098 9.937812 11.733838 139 H 15.609457 10.389499 11.935565 140 H 12.934565 4.634525 11.636007 141 H 13.850806 6.055250 12.220220 142 H 14.686450 4.485789 12.046841 143 H 13.769805 3.886719 2.944670 144 H 15.320972 4.639510 2.430545 145 H 13.807502 5.606145 2.449020 146 H 16.617295 11.257948 3.026604 147 H 15.392581 10.034827 2.558559 148 H 17.142518 9.624650 2.489739 149 H 12.660910 7.856335 3.053320 150 H 11.874160 8.841027 1.783935 151 H 12.399232 7.166080 1.407338 152 H 8.611569 2.550349 4.376338 153 H 9.606475 1.052730 4.406298 154 H 9.542031 2.052409 2.919109 155 H 13.232205 2.962072 9.302861 156 H 12.720989 1.245729 9.146174 157 H 12.565637 2.080648 10.725674 158 H 11.971249 7.451802 11.746788 159 H 11.266588 6.465676 13.080641 160 H 10.748266 8.168993 12.846533 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000136 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.179294 Norm of Displacement of Cartesian Coordinates: 0.452647 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 161 -18979.0037096 -0.0000762 0.000665 0.093157 Step 161 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.762128E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.664857E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.931573E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601238Ha -20.4188280Ha 1.49E-02 71.4m 1 Ef -18978.594919Ha -20.4125085Ha 1.17E-02 71.5m 2 Ef -18978.602935Ha -20.4205245Ha 2.55E-03 71.5m 3 Ef -18978.602208Ha -20.4197982Ha 1.23E-03 71.5m 4 Ef -18978.602104Ha -20.4196935Ha 8.51E-04 71.5m 5 Ef -18978.602060Ha -20.4196500Ha 5.46E-04 71.5m 6 Ef -18978.602061Ha -20.4196510Ha 9.04E-05 71.6m 7 Ef -18978.602079Ha -20.4196688Ha 4.17E-05 71.6m 8 Ef -18978.602085Ha -20.4196753Ha 2.02E-05 71.6m 9 Ef -18978.602087Ha -20.4196768Ha 1.10E-05 71.6m 10 Ef -18978.602088Ha -20.4196777Ha 6.20E-06 71.6m 11 Ef -18978.602088Ha -20.4196780Ha 2.60E-06 71.7m 12 Ef -18978.602088Ha -20.4196782Ha 1.36E-06 71.7m 13 Ef -18978.602088Ha -20.4196783Ha 8.41E-07 71.7m 14 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: -0.12084Ha -3.288eV 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 15.664808 19.716394 17.771477 0.000659 -0.001133 0.001345 df S 13.702525 21.436407 21.500256 -0.000087 0.000443 -0.000751 df Au 16.840242 20.940029 8.712473 -0.000537 0.000470 -0.000027 df S 14.395187 21.037378 4.773499 -0.000120 -0.000315 -0.000217 df Au 18.110757 24.208179 13.133465 -0.000043 0.000306 0.000734 df Au 21.880294 26.505524 16.228553 0.000993 0.002032 0.002599 df Au 13.908817 25.604310 10.083272 -0.000452 0.003774 0.000043 df Au 14.584371 15.554857 13.044357 0.000689 0.000976 0.000960 df Au 10.564544 17.843693 15.833154 -0.003249 -0.002197 -0.000428 df Au 15.457285 11.053694 10.177904 -0.003215 -0.002553 -0.000210 df Au 23.219638 22.310860 13.502163 -0.000446 0.000542 -0.000967 df Au 26.580597 19.824103 16.443591 -0.001527 0.000891 -0.000134 df Au 22.360730 26.568139 10.812281 0.000183 -0.003246 0.000819 df Au 27.239692 19.740787 11.080153 0.001829 -0.000944 0.000174 df Au 13.622547 20.986151 12.937983 -0.000036 -0.001016 0.000212 df S 7.767832 15.582169 18.605015 0.000045 -0.000524 0.000034 df S 30.964239 18.157975 9.009552 0.000252 0.000239 -0.000735 df Au 23.782695 16.373270 13.345761 -0.000585 -0.000208 -0.000104 df Au 20.887420 20.319795 18.113428 -0.005194 0.002553 0.000846 df S 22.738333 22.092962 21.912437 0.002263 -0.000430 -0.000540 df Au 22.010789 19.615321 9.053554 -0.000123 -0.000244 -0.000322 df S 23.740981 21.601131 5.255184 0.000647 -0.000112 0.000106 df Au 23.610861 11.868621 16.243910 0.001805 -0.001390 0.000779 df S 22.083145 30.503463 8.535937 0.000011 -0.000368 -0.000463 df S 20.964101 30.316452 18.510266 -0.001541 0.000900 -0.001697 df Au 19.661546 12.785371 12.993448 -0.000638 0.000632 0.000740 df S 27.146132 10.405041 18.713393 -0.000415 -0.000448 0.000563 df Au 24.196182 11.683111 10.845578 -0.001583 0.000243 -0.000588 df S 27.846546 9.830870 8.877500 0.000179 -0.000063 -0.000132 df S 30.623174 18.547860 18.133099 -0.000268 0.000395 0.000044 df Au 15.630775 10.840687 15.508838 0.003440 0.002027 0.000103 df S 12.380889 8.139806 17.210338 0.000167 0.000565 0.000190 df S 12.625896 8.891929 7.343815 -0.000031 0.000503 0.000318 df S 13.369940 29.234375 7.378529 -0.000129 -0.000072 -0.000129 df Au 18.643193 15.426939 17.623504 -0.000106 0.000873 0.000236 df S 18.245757 12.747811 21.307622 -0.000062 0.000332 -0.000022 df Au 18.246677 15.795857 8.821320 -0.000578 -0.000529 -0.000281 df S 19.541003 13.609446 4.961874 -0.000060 0.000071 0.000221 df Au 13.330498 25.499684 15.339474 0.000254 -0.003377 -0.000260 df Au 10.457992 17.846422 10.458111 0.003357 0.003141 -0.000647 df S 6.985707 15.618339 8.532489 0.000231 -0.000790 -0.000561 df S 12.272878 29.680043 16.838603 -0.000122 -0.000050 0.000263 df Au 10.122654 11.890519 17.889258 -0.000117 -0.000255 -0.000381 df Au 9.831412 12.296599 7.889878 -0.000343 0.000223 -0.000064 df Au 16.616782 29.957446 17.710744 0.000458 0.000154 -0.000043 df Au 17.725751 29.841613 8.027168 0.000163 0.000420 -0.000033 df Au 28.811722 14.533553 18.623344 0.000079 0.000062 -0.000087 df Au 29.327184 14.029938 8.863310 -0.000483 -0.000348 0.000207 df Au 20.214811 9.812336 7.168449 0.000136 -0.000070 -0.000076 df S 20.831906 5.662380 8.642209 0.000258 0.000271 -0.000034 df Au 20.528921 5.767785 13.047733 -0.000143 0.000379 -0.000024 df Au 19.659979 9.105080 19.170528 -0.000590 0.000063 -0.000674 df S 20.400999 5.081359 17.419311 0.000449 -0.000662 0.000418 df Au 26.426230 24.249285 7.611359 -0.000071 0.000281 0.000100 df S 29.888461 26.375181 9.434249 0.000022 0.000177 0.000146 df Au 29.178744 26.387003 13.801700 0.000024 -0.000150 -0.000031 df Au 25.869227 24.370276 19.759015 0.000690 -0.001261 0.000304 df S 29.220439 26.828061 18.199207 -0.000363 0.000411 -0.000500 df Au 10.663763 22.231958 6.877908 0.000035 -0.000087 0.000032 df S 6.691604 23.556130 8.395773 0.000282 0.000241 -0.000005 df Au 6.915957 23.650406 12.814604 -0.000093 -0.000168 -0.000350 df Au 10.215210 22.745039 19.089958 0.000289 -0.000209 0.000152 df S 6.440962 24.153739 17.183253 -0.000383 0.000095 0.000196 df Au 18.939170 18.708333 13.412502 0.003791 -0.001467 -0.002181 df C 6.312059 16.887813 5.377009 0.000145 0.000222 0.001039 df C 13.872561 9.337375 4.131939 0.000005 -0.000127 -0.000032 df C 8.602868 16.472511 21.858568 0.000048 0.000225 0.000477 df C 13.205099 7.045607 20.404379 -0.000006 -0.000074 0.000120 df C 4.040587 21.839485 18.132760 0.000282 0.000298 -0.000084 df C 6.453168 26.898502 7.498440 -0.000060 -0.000139 0.000029 df C 13.880492 17.742187 3.826193 -0.000044 0.000236 0.000125 df C 15.639389 24.227290 22.189199 -0.000278 -0.000195 0.000005 df C 10.718902 29.577703 19.939811 0.000109 0.000022 -0.000100 df C 21.281861 29.595295 21.896190 -0.000157 0.000012 0.000391 df C 23.286608 30.177745 5.293650 -0.000119 0.000008 0.000135 df C 13.199806 28.100948 4.098783 -0.000046 -0.000140 0.000112 df C 21.160704 23.530438 3.979593 -0.000072 0.000026 -0.000004 df C 29.547790 29.727745 8.618542 -0.000157 -0.000337 0.000040 df C 28.270249 30.126371 18.723910 -0.000199 0.000178 0.000132 df C 24.420767 19.557981 23.571637 -0.000036 -0.000111 0.000154 df C 31.209339 19.863030 21.287984 -0.000554 0.000907 0.000009 df C 26.243341 9.752760 22.003009 0.000290 -0.001219 -0.001416 df C 27.145353 9.060958 5.567116 0.000226 0.000325 -0.000051 df C 30.920905 19.226574 5.709686 0.000092 -0.000081 0.000458 df C 22.686736 14.791202 4.124081 -0.000061 -0.000025 0.000014 df C 18.003367 3.932863 7.609485 -0.000294 -0.000205 -0.000153 df C 23.651706 4.194424 18.230177 -0.000229 0.000322 0.000042 df C 20.854824 13.743823 23.349995 0.000077 -0.000144 -0.000015 df H 5.133741 15.504079 4.376242 0.000055 -0.000091 -0.000160 df H 8.044862 17.248736 4.304902 0.000015 -0.000158 -0.000203 df H 5.269069 18.659779 5.638366 -0.000161 -0.000108 -0.000027 df H 12.404511 8.733570 2.797381 0.000022 0.000024 0.000020 df H 15.554423 8.140236 3.930660 0.000012 0.000016 -0.000018 df H 14.395771 11.308560 3.780851 0.000035 0.000005 0.000021 df H 10.652633 16.490225 22.143401 0.000002 -0.000010 -0.000049 df H 7.717601 15.098468 23.135148 0.000038 -0.000069 -0.000051 df H 7.835066 18.368181 22.205484 -0.000007 -0.000042 -0.000027 df H 14.670734 5.593218 20.208164 0.000042 0.000006 -0.000003 df H 11.495586 6.217182 21.238334 0.000005 -0.000028 -0.000048 df H 13.899057 8.593560 21.588195 0.000012 0.000008 -0.000012 df H 3.829764 21.967536 20.192095 -0.000006 0.000027 0.000048 df H 4.580220 19.914912 17.590196 -0.000049 0.000013 0.000069 df H 2.258950 22.372440 17.214772 -0.000043 0.000044 0.000050 df H 4.695606 27.638209 8.314088 0.000041 -0.000037 0.000027 df H 6.356641 26.990628 5.429025 -0.000004 -0.000007 -0.000001 df H 8.072216 27.987141 8.193317 0.000010 0.000019 0.000008 df H 13.217261 16.590780 5.417064 0.000018 -0.000034 0.000010 df H 15.686042 16.989450 3.138804 0.000014 -0.000024 -0.000020 df H 12.481594 17.737643 2.294761 -0.000010 -0.000031 -0.000004 df H 16.017350 25.338343 20.478267 0.000086 -0.000010 -0.000033 df H 17.432525 23.540786 22.975785 0.000051 0.000027 -0.000083 df H 14.646620 25.384868 23.596102 0.000006 0.000042 -0.000037 df H 11.582638 28.171929 21.187571 -0.000017 -0.000020 0.000015 df H 8.731470 29.084050 19.615307 -0.000021 -0.000022 0.000000 df H 10.856293 31.467463 20.784070 -0.000047 -0.000020 -0.000022 df H 20.512643 31.194716 22.969291 -0.000017 -0.000013 -0.000047 df H 23.303472 29.374483 22.300758 0.000022 -0.000030 -0.000050 df H 20.294691 27.850107 22.403225 0.000044 -0.000010 -0.000031 df H 22.782173 31.904587 4.261745 0.000022 0.000035 0.000009 df H 22.480719 28.530059 4.346500 -0.000025 0.000017 0.000005 df H 25.346372 29.984286 5.383603 0.000033 -0.000005 -0.000030 df H 11.318313 27.278425 3.806674 -0.000006 0.000012 -0.000025 df H 14.635694 26.663610 3.710737 0.000010 0.000038 -0.000001 df H 13.465307 29.734174 2.848122 -0.000083 0.000029 -0.000044 df H 21.949470 24.735605 2.487108 -0.000005 0.000049 0.000011 df H 20.263068 24.674873 5.454996 0.000013 0.000030 -0.000002 df H 19.755204 22.241055 3.167169 -0.000041 0.000028 0.000011 df H 29.726197 29.900122 6.559530 0.000111 0.000028 -0.000003 df H 31.101673 30.752759 9.532806 0.000031 0.000048 -0.000009 df H 27.731759 30.486419 9.262247 0.000067 0.000048 0.000043 df H 26.419610 30.523813 17.884722 0.000063 0.000002 -0.000067 df H 29.718053 31.334988 17.861327 0.000037 0.000018 -0.000050 df H 28.223559 30.448402 20.771575 0.000072 0.000003 -0.000012 df H 23.029482 18.570584 24.744954 0.000009 -0.000016 -0.000172 df H 25.856182 20.422737 24.791271 0.000105 -0.000020 -0.000150 df H 25.292973 18.234151 22.239351 -0.000015 0.000026 0.000051 df H 31.711171 21.858003 21.027311 0.000373 -0.000103 -0.000152 df H 32.812456 18.835714 22.112471 0.000060 -0.000106 0.000075 df H 29.561269 19.702742 22.524260 0.000102 -0.000397 0.000185 df H 24.407279 8.787136 22.012628 -0.000205 0.000642 0.000078 df H 26.109198 11.491269 23.114386 0.000130 0.000090 0.000354 df H 27.712066 8.536036 22.819226 0.000250 0.000553 0.000141 df H 26.017910 7.321475 5.563665 -0.000097 0.000033 -0.000066 df H 28.949187 8.745237 4.594628 0.000003 -0.000017 0.000025 df H 26.089857 10.572431 4.634334 -0.000028 -0.000058 -0.000004 df H 31.387442 21.247250 5.705874 0.000069 0.000025 -0.000036 df H 29.072353 18.934179 4.826768 0.000018 0.000060 0.000022 df H 32.379308 18.162277 4.687785 0.000005 0.000051 0.000034 df H 23.942055 14.844944 5.771820 0.000017 0.000007 0.000001 df H 22.467301 16.707613 3.367557 0.000026 -0.000021 0.000029 df H 23.456983 13.540777 2.659578 0.000010 0.000002 -0.000008 df H 16.266825 4.833794 8.288272 -0.000029 0.000026 -0.000063 df H 18.146162 2.003025 8.353398 -0.000061 0.000023 -0.000013 df H 18.024854 3.883013 5.536885 0.000019 0.000072 -0.000030 df H 25.009311 5.624292 17.600024 -0.000117 -0.000227 -0.000025 df H 24.043546 2.381865 17.302727 0.000027 -0.000075 -0.000052 df H 23.748538 3.957338 20.287826 -0.000116 -0.000098 -0.000038 df H 22.562144 14.099044 22.238785 -0.000026 -0.000077 -0.000012 df H 21.197608 12.272153 24.769251 0.000087 -0.000102 -0.000053 df H 20.237820 15.491065 24.277714 0.000031 -0.000121 0.000091 df binding energy -20.8214956Ha -566.58196eV -13065.947kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1524865Ha Electrostatic = 5.0883862Ha Exchange-correlation = 7.3384996Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4018172Ha ===================== Total DFT-D energy = -18979.0039056Ha Total Energy Binding E Time Iter Ef -18979.003906Ha -20.8214956Ha 71.8m 15 Df binding energy extrapolated to T=0K -20.8214956 Ha -566.58196 eV Evaluating last optimization step: Predicted energy change = -0.000136 Ha Actual energy change = -0.000196 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.289459 10.433466 9.404261 2 S 7.251064 11.343658 11.377446 3 Au 8.911472 11.080986 4.610442 4 S 7.617605 11.132501 2.526027 5 Au 9.583800 12.810417 6.949931 6 Au 11.578553 14.026119 8.587780 7 Au 7.360229 13.549217 5.335838 8 Au 7.717717 8.231276 6.902776 9 Au 5.590516 9.442476 8.378544 10 Au 8.179643 5.849363 5.385915 11 Au 12.287303 11.806399 7.145037 12 Au 14.065846 10.490464 8.701574 13 Au 11.832788 14.059253 5.721613 14 Au 14.414624 10.446375 5.863365 15 Au 7.208741 11.105393 6.846486 16 S 4.110560 8.245729 9.845350 17 S 16.385570 9.608787 4.767650 18 Au 12.585260 8.664361 7.062273 19 Au 11.053147 10.752772 9.585213 20 S 12.032608 11.691092 11.595562 21 Au 11.647608 10.379981 4.790934 22 S 12.563186 11.430826 2.780923 23 Au 12.494329 6.280604 8.595907 24 S 11.685897 16.141738 4.517024 25 S 11.093724 16.042775 9.795211 26 Au 10.404442 6.765727 6.875836 27 S 14.365114 5.506111 9.902701 28 Au 12.804068 6.182436 5.739233 29 S 14.735758 5.202272 4.697771 30 S 16.205086 9.815105 9.595623 31 Au 8.271450 5.736645 8.206924 32 S 6.551684 4.307400 9.107318 33 S 6.681336 4.705406 3.886179 34 S 7.075068 15.470165 3.904549 35 Au 9.865553 8.163585 9.325957 36 S 9.655239 6.745851 11.275508 37 Au 9.655726 8.358808 4.668041 38 S 10.340654 7.201809 2.625711 39 Au 7.054196 13.493852 8.117300 40 Au 5.534131 9.443920 5.534194 41 S 3.696677 8.264869 4.515199 42 S 6.494528 15.706003 8.910605 43 Au 5.356678 6.292192 9.466588 44 Au 5.202559 6.507080 4.175144 45 Au 8.793222 15.852798 9.372122 46 Au 9.380064 15.791502 4.247794 47 Au 15.246507 7.690825 9.855049 48 Au 15.519277 7.424323 4.690261 49 Au 10.697217 5.192465 3.793380 50 S 11.023770 2.996403 4.573260 51 Au 10.863437 3.052181 6.904563 52 Au 10.403613 4.818201 10.144607 53 S 10.795744 2.688939 9.217902 54 Au 13.984159 12.832169 4.027758 55 S 15.816292 13.957145 4.992390 56 Au 15.440726 13.963401 7.303545 57 Au 13.689405 12.896195 10.456020 58 S 15.462790 14.196799 9.630606 59 Au 5.643020 11.764646 3.639632 60 S 3.541044 12.465367 4.442852 61 Au 3.659767 12.515256 6.781196 62 Au 5.405657 12.036156 10.101971 63 S 3.408410 12.781608 9.092986 64 Au 10.022177 9.900023 7.097590 65 C 3.340198 8.936646 2.845391 66 C 7.341043 4.941126 2.186528 67 C 4.552442 8.716877 11.567056 68 C 6.987837 3.728375 10.797532 69 C 2.138186 11.556958 9.595443 70 C 3.414870 14.234074 3.968004 71 C 7.345240 9.388761 2.024734 72 C 8.276008 12.820530 11.742019 73 C 5.672199 15.651846 10.551694 74 C 11.261876 15.661155 11.586965 75 C 12.322742 15.969375 2.801279 76 C 6.985037 14.870381 2.168983 77 C 11.197762 12.451771 2.105910 78 C 15.636017 15.731245 4.560736 79 C 14.959972 15.942189 9.908267 80 C 12.922913 10.349638 12.473573 81 C 16.515271 10.511063 11.265116 82 C 13.887378 5.160938 11.643491 83 C 14.364702 4.794853 2.945991 84 C 16.362638 10.174265 3.021436 85 C 12.005304 7.827167 2.182370 86 C 9.526972 2.081181 4.026766 87 C 12.515944 2.219593 9.646994 88 C 11.035898 7.272918 12.356285 89 H 2.716659 8.204405 2.315808 90 H 4.257158 9.127638 2.278056 91 H 2.788271 9.874330 2.983695 92 H 6.564185 4.621606 1.480310 93 H 8.231046 4.307627 2.080015 94 H 7.617914 5.984232 2.000740 95 H 5.637130 8.726251 11.717783 96 H 4.083978 7.989765 12.242593 97 H 4.146139 9.720023 11.750636 98 H 7.763418 2.959804 10.693700 99 H 6.083202 3.289991 11.238842 100 H 7.355064 4.547516 11.423981 101 H 2.026624 11.624719 10.685196 102 H 2.423748 10.538517 9.308331 103 H 1.195385 11.838985 9.109665 104 H 2.484808 14.625510 4.399626 105 H 3.363790 14.282825 2.872916 106 H 4.271633 14.810157 4.335717 107 H 6.994273 8.779463 2.866587 108 H 8.300696 8.990430 1.660983 109 H 6.604975 9.386357 1.214335 110 H 8.476017 13.408473 10.836632 111 H 9.224895 12.457248 12.158262 112 H 7.750658 13.433094 12.486519 113 H 6.129268 14.907943 11.211980 114 H 4.620495 15.390616 10.379973 115 H 5.744903 16.651864 10.998456 116 H 10.854823 16.507533 12.154825 117 H 12.331666 15.544307 11.801053 118 H 10.739488 14.737642 11.855276 119 H 12.055807 16.883180 2.255218 120 H 11.896284 15.097457 2.300068 121 H 13.412722 15.867001 2.848880 122 H 5.989393 14.435121 2.014405 123 H 7.744876 14.109775 1.963637 124 H 7.125534 15.734647 1.507161 125 H 11.615159 13.089518 1.316121 126 H 10.722754 13.057380 2.886660 127 H 10.454004 11.769459 1.675994 128 H 15.730426 15.822463 3.471154 129 H 16.458296 16.273659 5.044544 130 H 14.675015 16.132718 4.901370 131 H 13.980656 16.152506 9.464187 132 H 15.726117 16.581762 9.451807 133 H 14.935264 16.112600 10.991844 134 H 12.186677 9.827130 13.094466 135 H 13.682502 10.807247 13.118976 136 H 13.384465 9.649097 11.768558 137 H 16.780829 11.566757 11.127174 138 H 17.363604 9.967431 11.701416 139 H 15.643150 10.426242 11.919325 140 H 12.915776 4.649952 11.648581 141 H 13.816393 6.080918 12.231606 142 H 14.664594 4.517076 12.075414 143 H 13.768085 3.874358 2.944165 144 H 15.319250 4.627780 2.431373 145 H 13.806158 5.594689 2.452384 146 H 16.609519 11.243560 3.019419 147 H 15.384427 10.019536 2.554216 148 H 17.134392 9.611063 2.480669 149 H 12.669590 7.855606 3.054316 150 H 11.889184 8.841288 1.782035 151 H 12.412901 7.165471 1.407388 152 H 8.608033 2.557934 4.385964 153 H 9.602535 1.059955 4.420428 154 H 9.538342 2.054802 2.929993 155 H 13.234358 2.976247 9.313531 156 H 12.723297 1.260429 9.156209 157 H 12.567185 2.094133 10.735855 158 H 11.939372 7.460893 11.768258 159 H 11.217291 6.494144 13.107323 160 H 10.709393 8.197519 12.847213 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.857E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.145736 Norm of Displacement of Cartesian Coordinates: 0.384370 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 162 -18979.0039056 -0.0001960 0.000737 0.074830 Step 162 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.196004E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.737191E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.748304E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601511Ha -20.4191013Ha 1.49E-02 71.9m 1 Ef -18978.594931Ha -20.4125210Ha 1.17E-02 71.9m 2 Ef -18978.602937Ha -20.4205265Ha 2.54E-03 71.9m 3 Ef -18978.602223Ha -20.4198133Ha 1.23E-03 71.9m 4 Ef -18978.602120Ha -20.4197095Ha 8.55E-04 72.0m 5 Ef -18978.602078Ha -20.4196677Ha 5.66E-04 72.0m 6 Ef -18978.602077Ha -20.4196666Ha 9.01E-05 72.0m 7 Ef -18978.602095Ha -20.4196850Ha 4.09E-05 72.0m 8 Ef -18978.602101Ha -20.4196907Ha 1.96E-05 72.0m 9 Ef -18978.602102Ha -20.4196922Ha 1.09E-05 72.1m 10 Ef -18978.602103Ha -20.4196930Ha 6.37E-06 72.1m 11 Ef -18978.602104Ha -20.4196936Ha 2.59E-06 72.1m 12 Ef -18978.602104Ha -20.4196939Ha 1.29E-06 72.1m 13 Ef -18978.602104Ha -20.4196940Ha 8.07E-07 72.1m 14 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: -0.12093Ha -3.291eV 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 15.674557 19.704548 17.762929 0.000482 -0.000950 0.001426 df S 13.715799 21.406657 21.497859 0.000043 0.000234 -0.000866 df Au 16.844527 20.941298 8.707030 -0.000421 0.000623 -0.000136 df S 14.395307 21.038160 4.768967 -0.000170 -0.000318 -0.000310 df Au 18.113985 24.205925 13.129746 -0.000098 0.000263 0.000605 df Au 21.889118 26.506048 16.223661 0.001152 0.001926 0.002479 df Au 13.911432 25.601702 10.090144 -0.000301 0.003658 0.000057 df Au 14.584832 15.547025 13.030394 0.000655 0.000510 0.000781 df Au 10.561012 17.837555 15.823477 -0.003372 -0.002080 -0.000457 df Au 15.463082 11.060245 10.161010 -0.003176 -0.002371 -0.000285 df Au 23.218966 22.314337 13.495608 -0.000438 0.000700 -0.000856 df Au 26.582411 19.831985 16.430858 -0.001709 0.001002 -0.000458 df Au 22.362758 26.573013 10.807744 0.000251 -0.003134 0.000731 df Au 27.246839 19.734287 11.077232 0.002086 -0.001089 0.000337 df Au 13.624385 20.982187 12.938086 -0.000158 -0.001177 0.000299 df S 7.760427 15.565417 18.583673 0.000013 -0.000671 0.000035 df S 30.959280 18.140576 8.997908 0.000158 0.000283 -0.000669 df Au 23.785712 16.375066 13.341235 -0.000478 -0.000140 -0.000042 df Au 20.899975 20.289052 18.109166 -0.005512 0.002470 0.000825 df S 22.763004 22.058649 21.905806 0.002518 -0.000293 -0.000673 df Au 22.015742 19.621175 9.045360 -0.000104 -0.000131 -0.000433 df S 23.746335 21.607482 5.248277 0.000620 -0.000134 0.000157 df Au 23.605667 11.879605 16.251025 0.001916 -0.001571 0.001071 df S 22.073974 30.505712 8.532503 -0.000223 -0.000495 -0.000471 df S 20.965292 30.308494 18.517602 -0.001752 0.000958 -0.001701 df Au 19.664547 12.780845 12.982318 -0.000707 0.000688 0.001011 df S 27.130161 10.435819 18.742946 -0.000471 -0.000433 0.000477 df Au 24.200429 11.684404 10.843949 -0.001848 0.000359 -0.000719 df S 27.846275 9.809790 8.881793 0.000245 -0.000194 -0.000164 df S 30.634556 18.563598 18.105290 -0.000391 0.000615 0.000259 df Au 15.630571 10.838654 15.494851 0.003427 0.002212 -0.000022 df S 12.384466 8.130537 17.192730 0.000151 0.000626 0.000258 df S 12.622601 8.902464 7.336614 -0.000091 0.000624 0.000495 df S 13.362293 29.232309 7.384924 -0.000131 -0.000049 -0.000242 df Au 18.648739 15.406513 17.604963 0.000217 0.000629 -0.000108 df S 18.207296 12.769272 21.317316 -0.000208 0.000602 0.000285 df Au 18.258255 15.794369 8.809180 -0.000534 -0.000898 -0.000442 df S 19.555577 13.613681 4.949960 -0.000135 0.000270 0.000246 df Au 13.340636 25.492797 15.353862 0.000197 -0.003125 0.000180 df Au 10.465647 17.842099 10.450436 0.003709 0.003291 -0.000377 df S 6.981387 15.624944 8.517463 0.000146 -0.001114 -0.000865 df S 12.274946 29.672205 16.849102 -0.000157 -0.000024 0.000066 df Au 10.120892 11.877747 17.869856 -0.000116 -0.000272 -0.000388 df Au 9.829246 12.308422 7.875378 -0.000400 0.000401 -0.000007 df Au 16.619805 29.948812 17.720524 0.000645 0.000153 0.000065 df Au 17.718284 29.843001 8.025540 0.000206 0.000473 0.000043 df Au 28.805493 14.561319 18.634489 0.000136 0.000172 -0.000198 df Au 29.327218 14.009877 8.862218 -0.000430 -0.000335 0.000237 df Au 20.218945 9.817264 7.164817 0.000222 -0.000134 -0.000083 df S 20.826840 5.670438 8.651110 0.000193 0.000372 -0.000206 df Au 20.529378 5.780030 13.059083 -0.000128 0.000241 -0.000026 df Au 19.654369 9.132284 19.181834 -0.000459 0.000042 -0.000973 df S 20.404597 5.106219 17.435063 0.000509 -0.000686 0.000683 df Au 26.429807 24.251022 7.613172 0.000007 0.000318 0.000088 df S 29.890439 26.370204 9.445827 -0.000056 0.000165 0.000195 df Au 29.179969 26.391802 13.812694 0.000086 -0.000236 0.000003 df Au 25.878263 24.360987 19.760326 0.000669 -0.001532 0.000319 df S 29.218050 26.840443 18.209081 -0.000474 0.000548 -0.000551 df Au 10.666721 22.230937 6.879349 -0.000001 -0.000141 -0.000039 df S 6.698157 23.553191 8.408565 0.000349 0.000290 0.000100 df Au 6.923760 23.645069 12.826434 -0.000131 -0.000202 -0.000452 df Au 10.225375 22.727249 19.097330 0.000346 -0.000197 0.000172 df S 6.450434 24.144956 17.196315 -0.000466 0.000133 0.000207 df Au 18.941923 18.703959 13.405162 0.003861 -0.001410 -0.001880 df C 6.309266 16.904428 5.366308 0.000040 0.000027 0.001020 df C 13.872508 9.337431 4.124165 0.000014 -0.000142 -0.000060 df C 8.587202 16.454026 21.839862 0.000028 0.000239 0.000442 df C 13.207246 7.037040 20.387200 0.000012 -0.000070 0.000111 df C 4.047621 21.832053 18.143494 0.000259 0.000260 -0.000075 df C 6.453546 26.894782 7.511266 0.000006 -0.000178 0.000056 df C 13.881381 17.742475 3.822952 -0.000014 0.000242 0.000130 df C 15.652360 24.197063 22.193800 -0.000198 -0.000119 -0.000036 df C 10.726744 29.564522 19.953435 0.000150 0.000011 -0.000084 df C 21.286302 29.574496 21.900281 -0.000127 -0.000039 0.000328 df C 23.286647 30.184125 5.293345 0.000046 0.000083 0.000138 df C 13.188184 28.101948 4.104525 -0.000064 -0.000100 0.000101 df C 21.165088 23.534397 3.969841 -0.000198 0.000043 -0.000073 df C 29.559345 29.722598 8.624179 -0.000072 -0.000237 0.000094 df C 28.257792 30.134850 18.737163 -0.000120 0.000235 0.000083 df C 24.461707 19.534087 23.566214 0.000096 -0.000252 0.000108 df C 31.249427 19.901233 21.244030 -0.000269 0.000644 -0.000076 df C 26.199706 9.794270 22.026987 -0.000008 -0.000608 -0.001293 df C 27.142332 9.036917 5.572238 0.000085 0.000309 -0.000094 df C 30.898577 19.204431 5.697043 0.000114 0.000012 0.000589 df C 22.705411 14.792859 4.122831 -0.000031 -0.000041 -0.000003 df C 17.997634 3.939303 7.623782 -0.000357 -0.000176 -0.000156 df C 23.653505 4.213672 18.245273 -0.000334 0.000105 -0.000045 df C 20.793845 13.791293 23.376023 0.000325 -0.000146 0.000153 df H 5.117387 15.532264 4.366012 0.000002 -0.000031 -0.000108 df H 8.042660 17.254212 4.291145 0.000068 -0.000102 -0.000173 df H 5.282755 18.684870 5.634586 -0.000090 -0.000039 -0.000005 df H 12.405461 8.731364 2.789628 0.000042 0.000030 0.000024 df H 15.553321 8.137729 3.928867 0.000021 -0.000013 -0.000010 df H 14.397678 11.307278 3.768280 0.000020 0.000023 0.000013 df H 10.636261 16.470168 22.129961 0.000008 -0.000011 -0.000044 df H 7.697866 15.080237 23.113937 0.000042 -0.000050 -0.000040 df H 7.819792 18.350037 22.185649 -0.000012 -0.000053 -0.000027 df H 14.672035 5.583773 20.191820 0.000028 0.000014 -0.000005 df H 11.496943 6.209928 21.220762 0.000009 -0.000011 -0.000060 df H 13.901562 8.584979 21.570763 0.000017 0.000004 -0.000023 df H 3.834817 21.960043 20.202618 -0.000016 0.000041 0.000042 df H 4.586299 19.907369 17.600500 -0.000047 0.000033 0.000071 df H 2.267309 22.366344 17.223873 -0.000016 0.000033 0.000050 df H 4.695414 27.632025 8.328114 0.000017 -0.000008 0.000010 df H 6.354331 26.986428 5.441880 -0.000035 -0.000011 -0.000020 df H 8.071388 27.986266 8.204399 -0.000011 0.000011 0.000011 df H 13.217363 16.591590 5.413957 -0.000013 -0.000038 0.000008 df H 15.687124 16.989805 3.136121 0.000000 -0.000016 -0.000022 df H 12.482746 17.737081 2.291296 -0.000009 -0.000041 0.000007 df H 16.024061 25.315070 20.486181 0.000049 -0.000022 -0.000037 df H 17.447958 23.509535 22.973926 0.000033 0.000035 -0.000041 df H 14.661598 25.348086 23.607476 0.000013 0.000022 -0.000029 df H 11.591635 28.154394 21.195490 -0.000026 -0.000029 -0.000003 df H 8.738161 29.073679 19.631774 -0.000025 -0.000010 0.000004 df H 10.867967 31.451682 20.803005 -0.000045 -0.000023 0.000005 df H 20.517213 31.169441 22.980263 -0.000002 -0.000014 -0.000045 df H 23.308135 29.353444 22.303239 0.000010 -0.000005 -0.000032 df H 20.300039 27.827146 22.401415 0.000026 0.000020 -0.000033 df H 22.776500 31.907774 4.259062 0.000004 0.000007 0.000002 df H 22.491589 28.532022 4.344420 -0.000046 -0.000029 -0.000036 df H 25.346915 30.001412 5.389730 -0.000026 -0.000003 -0.000004 df H 11.304055 27.285537 3.812436 -0.000004 0.000006 -0.000004 df H 14.619472 26.660467 3.714809 0.000001 0.000027 -0.000004 df H 13.458685 29.735399 2.855413 -0.000053 0.000026 -0.000031 df H 21.954814 24.742549 2.480318 0.000001 0.000050 0.000009 df H 20.263632 24.675399 5.445334 0.000043 -0.000006 -0.000012 df H 19.763621 22.243280 3.153500 -0.000004 0.000035 -0.000001 df H 29.738432 29.889893 6.564819 0.000080 -0.000008 -0.000003 df H 31.115784 30.744895 9.537032 0.000035 0.000030 -0.000023 df H 27.744824 30.486790 9.265511 0.000050 0.000035 0.000022 df H 26.408941 30.529177 17.892744 0.000054 -0.000023 -0.000048 df H 29.705958 31.348778 17.882977 0.000036 -0.000002 -0.000001 df H 28.202760 30.451691 20.785524 0.000045 -0.000005 0.000030 df H 23.076609 18.535566 24.737730 -0.000012 -0.000016 -0.000049 df H 25.886286 20.410109 24.790657 -0.000045 0.000021 -0.000003 df H 25.347907 18.218361 22.234542 -0.000005 0.000040 0.000032 df H 31.751105 21.894021 20.965216 0.000268 -0.000018 -0.000112 df H 32.857507 18.877809 22.062706 0.000044 -0.000059 -0.000025 df H 29.609291 19.755516 22.493109 -0.000008 -0.000320 0.000112 df H 24.372373 8.811726 22.022274 -0.000004 0.000300 0.000092 df H 26.042049 11.537572 23.126392 0.000187 0.000001 0.000143 df H 27.665353 8.587478 22.865048 0.000156 0.000171 0.000217 df H 26.017182 7.295984 5.571496 -0.000052 0.000002 -0.000057 df H 28.945485 8.722276 4.597953 0.000014 -0.000009 0.000003 df H 26.084942 10.546997 4.639429 0.000017 -0.000047 -0.000004 df H 31.360262 21.226162 5.688762 0.000079 -0.000000 -0.000038 df H 29.046472 18.906689 4.822547 -0.000041 -0.000004 -0.000040 df H 32.354138 18.142486 4.668255 0.000002 0.000029 -0.000015 df H 23.955246 14.846150 5.774866 0.000008 0.000027 0.000016 df H 22.489523 16.709453 3.365660 0.000024 -0.000013 0.000033 df H 23.479888 13.542009 2.660997 -0.000011 0.000017 -0.000004 df H 16.261700 4.841207 8.302531 0.000001 0.000023 -0.000041 df H 18.141996 2.010827 8.371077 -0.000034 0.000006 -0.000028 df H 18.018013 3.884901 5.551307 0.000052 0.000032 -0.000017 df H 25.014510 5.640471 17.614010 -0.000029 -0.000152 -0.000061 df H 24.040875 2.399652 17.319238 0.000021 -0.000041 -0.000008 df H 23.750863 3.977613 20.303135 -0.000103 -0.000112 -0.000014 df H 22.511156 14.136591 22.277717 -0.000132 -0.000033 -0.000048 df H 21.122778 12.336465 24.815597 -0.000016 -0.000095 -0.000046 df H 20.164172 15.549048 24.275779 -0.000004 -0.000044 0.000120 df binding energy -20.8216278Ha -566.58556eV -13066.030kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1480955Ha Electrostatic = 5.0840400Ha Exchange-correlation = 7.3384392Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4019336Ha ===================== Total DFT-D energy = -18979.0040378Ha Total Energy Binding E Time Iter Ef -18979.004038Ha -20.8216278Ha 72.2m 15 Df binding energy extrapolated to T=0K -20.8216278 Ha -566.58556 eV Evaluating last optimization step: Predicted energy change = -0.857E-04 Ha Actual energy change = -0.132E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.294618 10.427198 9.399737 2 S 7.258088 11.327915 11.376177 3 Au 8.913740 11.081658 4.607562 4 S 7.617669 11.132915 2.523629 5 Au 9.585508 12.809224 6.947962 6 Au 11.583223 14.026397 8.585192 7 Au 7.361613 13.547837 5.339474 8 Au 7.717961 8.227131 6.895388 9 Au 5.588647 9.439227 8.373423 10 Au 8.182711 5.852830 5.376975 11 Au 12.286948 11.808239 7.141568 12 Au 14.066806 10.494635 8.694836 13 Au 11.833862 14.061833 5.719212 14 Au 14.418406 10.442935 5.861819 15 Au 7.209714 11.103295 6.846540 16 S 4.106641 8.236864 9.834056 17 S 16.382945 9.599579 4.761488 18 Au 12.586857 8.665312 7.059878 19 Au 11.059790 10.736504 9.582958 20 S 12.045663 11.672934 11.592053 21 Au 11.650229 10.383079 4.786599 22 S 12.566019 11.434187 2.777269 23 Au 12.491581 6.286416 8.599672 24 S 11.681044 16.142927 4.515206 25 S 11.094355 16.038564 9.799093 26 Au 10.406030 6.763332 6.869947 27 S 14.356663 5.522397 9.918340 28 Au 12.806315 6.183120 5.738371 29 S 14.735614 5.191117 4.700043 30 S 16.211109 9.823433 9.580907 31 Au 8.271342 5.735569 8.199522 32 S 6.553577 4.302495 9.098001 33 S 6.679593 4.710981 3.882369 34 S 7.071021 15.469072 3.907933 35 Au 9.868488 8.152776 9.316145 36 S 9.634886 6.757208 11.280638 37 Au 9.661852 8.358020 4.661617 38 S 10.348366 7.204050 2.619406 39 Au 7.059560 13.490207 8.124914 40 Au 5.538182 9.441632 5.530132 41 S 3.694391 8.268364 4.507247 42 S 6.495622 15.701855 8.916161 43 Au 5.355746 6.285433 9.456320 44 Au 5.201413 6.513336 4.167471 45 Au 8.794822 15.848229 9.377297 46 Au 9.376112 15.792236 4.246933 47 Au 15.243211 7.705518 9.860947 48 Au 15.519295 7.413708 4.689684 49 Au 10.699405 5.195072 3.791458 50 S 11.021089 3.000667 4.577970 51 Au 10.863679 3.058660 6.910569 52 Au 10.400644 4.832597 10.150590 53 S 10.797648 2.702095 9.226238 54 Au 13.986051 12.833088 4.028717 55 S 15.817339 13.954511 4.998516 56 Au 15.441375 13.965940 7.309363 57 Au 13.694187 12.891279 10.456714 58 S 15.461526 14.203351 9.635831 59 Au 5.644586 11.764105 3.640395 60 S 3.544512 12.463812 4.449621 61 Au 3.663896 12.512432 6.787456 62 Au 5.411036 12.026742 10.105872 63 S 3.413423 12.776960 9.099898 64 Au 10.023634 9.897709 7.093706 65 C 3.338720 8.945438 2.839728 66 C 7.341015 4.941156 2.182414 67 C 4.544152 8.707096 11.557157 68 C 6.988974 3.723841 10.788442 69 C 2.141909 11.553025 9.601124 70 C 3.415069 14.232106 3.974791 71 C 7.345711 9.388914 2.023019 72 C 8.282872 12.804534 11.744453 73 C 5.676349 15.644871 10.558903 74 C 11.264226 15.650149 11.589130 75 C 12.322763 15.972751 2.801117 76 C 6.978887 14.870910 2.172021 77 C 11.200082 12.453867 2.100750 78 C 15.642132 15.728522 4.563719 79 C 14.953380 15.946676 9.915280 80 C 12.944578 10.336994 12.470703 81 C 16.536485 10.531279 11.241856 82 C 13.864287 5.182904 11.656180 83 C 14.363103 4.782130 2.948702 84 C 16.350823 10.162547 3.014745 85 C 12.015186 7.828044 2.181708 86 C 9.523938 2.084589 4.034332 87 C 12.516896 2.229779 9.654983 88 C 11.003629 7.298038 12.370059 89 H 2.708005 8.219320 2.310394 90 H 4.255992 9.130536 2.270776 91 H 2.795513 9.887608 2.981695 92 H 6.564687 4.620439 1.476207 93 H 8.230463 4.306301 2.079067 94 H 7.618923 5.983554 1.994088 95 H 5.628467 8.715638 11.710671 96 H 4.073535 7.980118 12.231369 97 H 4.138056 9.710422 11.740140 98 H 7.764107 2.954805 10.685051 99 H 6.083920 3.286152 11.229543 100 H 7.356390 4.542975 11.414756 101 H 2.029298 11.620754 10.690765 102 H 2.426965 10.534526 9.313783 103 H 1.199808 11.835759 9.114481 104 H 2.484706 14.622238 4.407048 105 H 3.362567 14.280603 2.879719 106 H 4.271195 14.809694 4.341581 107 H 6.994328 8.779891 2.864943 108 H 8.301268 8.990618 1.659564 109 H 6.605585 9.386059 1.212502 110 H 8.479568 13.396158 10.840820 111 H 9.233062 12.440710 12.157278 112 H 7.758584 13.413630 12.492538 113 H 6.134029 14.898663 11.216171 114 H 4.624036 15.385128 10.388688 115 H 5.751080 16.643513 11.008476 116 H 10.857242 16.494158 12.160632 117 H 12.334134 15.533174 11.802366 118 H 10.742318 14.725492 11.854318 119 H 12.052805 16.884867 2.253799 120 H 11.902036 15.098496 2.298968 121 H 13.413010 15.876063 2.852123 122 H 5.981848 14.438884 2.017454 123 H 7.736292 14.108112 1.965792 124 H 7.122029 15.735296 1.511019 125 H 11.617987 13.093193 1.312528 126 H 10.723052 13.057659 2.881546 127 H 10.458458 11.770637 1.668760 128 H 15.736900 15.817050 3.473953 129 H 16.465764 16.269498 5.046780 130 H 14.681929 16.132914 4.903097 131 H 13.975010 16.155345 9.468432 132 H 15.719716 16.589059 9.463264 133 H 14.924258 16.114341 10.999225 134 H 12.211616 9.808599 13.090643 135 H 13.698432 10.800564 13.118651 136 H 13.413534 9.640742 11.766013 137 H 16.801961 11.585817 11.094315 138 H 17.387444 9.989706 11.675081 139 H 15.668562 10.454169 11.902840 140 H 12.897304 4.662965 11.653686 141 H 13.780859 6.105420 12.237960 142 H 14.639874 4.544297 12.099662 143 H 13.767700 3.860868 2.948309 144 H 15.317291 4.615630 2.433132 145 H 13.803557 5.581231 2.455080 146 H 16.595136 11.232401 3.010363 147 H 15.370731 10.004989 2.551982 148 H 17.121072 9.600590 2.470334 149 H 12.676570 7.856244 3.055927 150 H 11.900943 8.842262 1.781030 151 H 12.425021 7.166122 1.408139 152 H 8.605321 2.561856 4.393510 153 H 9.600331 1.064084 4.429783 154 H 9.534722 2.055801 2.937625 155 H 13.237109 2.984809 9.320933 156 H 12.721883 1.269841 9.164946 157 H 12.568416 2.104862 10.743956 158 H 11.912391 7.480762 11.788860 159 H 11.177693 6.528176 13.131849 160 H 10.670420 8.228202 12.846189 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.851E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.153938 Norm of Displacement of Cartesian Coordinates: 0.426471 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 163 -18979.0040378 -0.0001322 0.000803 0.088307 Step 163 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.132197E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.803075E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.883069E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601390Ha -20.4189804Ha 1.49E-02 72.3m 1 Ef -18978.594909Ha -20.4124987Ha 1.17E-02 72.3m 2 Ef -18978.602908Ha -20.4204983Ha 2.54E-03 72.4m 3 Ef -18978.602202Ha -20.4197924Ha 1.23E-03 72.4m 4 Ef -18978.602099Ha -20.4196886Ha 8.54E-04 72.4m 5 Ef -18978.602057Ha -20.4196474Ha 5.67E-04 72.4m 6 Ef -18978.602057Ha -20.4196466Ha 9.04E-05 72.4m 7 Ef -18978.602075Ha -20.4196648Ha 4.16E-05 72.4m 8 Ef -18978.602081Ha -20.4196708Ha 2.03E-05 72.5m 9 Ef -18978.602082Ha -20.4196724Ha 1.12E-05 72.5m 10 Ef -18978.602083Ha -20.4196732Ha 6.27E-06 72.5m 11 Ef -18978.602084Ha -20.4196736Ha 2.63E-06 72.5m 12 Ef -18978.602084Ha -20.4196737Ha 1.38E-06 72.5m 13 Ef -18978.602084Ha -20.4196739Ha 8.48E-07 72.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17069Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.12106Ha -3.294eV 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 15.683347 19.692354 17.753573 0.000185 -0.000821 0.001356 df S 13.727720 21.377745 21.496349 0.000055 0.000082 -0.000899 df Au 16.848756 20.941029 8.702574 -0.000236 0.000698 -0.000221 df S 14.396286 21.041933 4.766003 -0.000143 -0.000260 -0.000375 df Au 18.116795 24.202261 13.126335 -0.000206 0.000173 0.000453 df Au 21.897885 26.504390 16.220429 0.001303 0.001865 0.002441 df Au 13.912963 25.597301 10.097939 -0.000171 0.003537 0.000057 df Au 14.583971 15.538064 13.015786 0.000573 0.000063 0.000611 df Au 10.557840 17.830566 15.814664 -0.003528 -0.002023 -0.000411 df Au 15.465389 11.064798 10.143017 -0.003179 -0.002216 -0.000320 df Au 23.217537 22.316830 13.489128 -0.000443 0.000853 -0.000730 df Au 26.583704 19.838595 16.417793 -0.001973 0.001131 -0.000809 df Au 22.364954 26.576815 10.803682 0.000338 -0.003025 0.000605 df Au 27.252952 19.728483 11.074023 0.002376 -0.001213 0.000497 df Au 13.625763 20.977307 12.938147 -0.000213 -0.001215 0.000430 df S 7.754175 15.551509 18.564903 0.000010 -0.000631 0.000122 df S 30.953253 18.126735 8.984514 0.000026 0.000226 -0.000351 df Au 23.788097 16.376404 13.336411 -0.000372 -0.000149 0.000023 df Au 20.914699 20.257982 18.104303 -0.005606 0.002525 0.000869 df S 22.789107 22.021288 21.899193 0.002689 -0.000301 -0.000776 df Au 22.018764 19.626401 9.037416 -0.000202 -0.000076 -0.000526 df S 23.745567 21.615910 5.241513 0.000449 -0.000071 0.000228 df Au 23.600867 11.891083 16.257207 0.001994 -0.001729 0.001309 df S 22.068534 30.507610 8.530454 -0.000424 -0.000631 -0.000472 df S 20.969239 30.297624 18.526658 -0.001774 0.000955 -0.001651 df Au 19.667001 12.775316 12.969751 -0.000595 0.000775 0.001176 df S 27.115094 10.471740 18.774688 -0.000259 -0.000318 0.000003 df Au 24.203618 11.686013 10.843082 -0.002201 0.000554 -0.000748 df S 27.847044 9.792082 8.888933 0.000282 -0.000307 -0.000280 df S 30.648001 18.578350 18.074623 -0.000511 0.000685 0.000388 df Au 15.627985 10.834792 15.478503 0.003384 0.002394 -0.000150 df S 12.383981 8.119574 17.171722 0.000124 0.000524 0.000294 df S 12.619183 8.907588 7.325865 -0.000086 0.000590 0.000580 df S 13.358132 29.229949 7.394490 -0.000086 -0.000031 -0.000317 df Au 18.652278 15.384397 17.586523 0.000559 0.000314 -0.000405 df S 18.168481 12.789695 21.326829 -0.000237 0.000717 0.000622 df Au 18.270642 15.793189 8.797740 -0.000421 -0.001104 -0.000514 df S 19.570906 13.617335 4.938128 -0.000208 0.000461 0.000208 df Au 13.350935 25.483201 15.368649 0.000175 -0.002941 0.000518 df Au 10.472688 17.836391 10.442168 0.003969 0.003370 -0.000181 df S 6.977927 15.631931 8.501552 0.000006 -0.001236 -0.000784 df S 12.278173 29.661437 16.861409 -0.000177 -0.000004 -0.000164 df Au 10.118400 11.866368 17.849734 -0.000117 -0.000202 -0.000362 df Au 9.826089 12.314916 7.861643 -0.000409 0.000453 -0.000009 df Au 16.623647 29.935433 17.733401 0.000677 0.000109 0.000164 df Au 17.713725 29.842413 8.030026 0.000186 0.000483 0.000156 df Au 28.799838 14.591742 18.646969 0.000135 0.000281 -0.000121 df Au 29.327654 13.993789 8.861888 -0.000310 -0.000155 0.000298 df Au 20.222536 9.821422 7.161887 0.000300 -0.000175 -0.000070 df S 20.819871 5.675615 8.657456 0.000000 0.000372 -0.000336 df Au 20.529495 5.788165 13.067352 -0.000069 -0.000009 -0.000033 df Au 19.648737 9.161309 19.192325 -0.000365 0.000039 -0.001232 df S 20.407233 5.134524 17.448066 0.000466 -0.000563 0.000866 df Au 26.430899 24.251849 7.613807 0.000093 0.000289 0.000025 df S 29.890359 26.363837 9.456832 -0.000158 0.000113 0.000200 df Au 29.182635 26.397068 13.824695 0.000191 -0.000315 0.000057 df Au 25.888155 24.350512 19.760752 0.000713 -0.001783 0.000271 df S 29.216794 26.852410 18.221069 -0.000640 0.000767 -0.000455 df Au 10.668876 22.230698 6.882245 -0.000038 -0.000148 -0.000097 df S 6.702701 23.548734 8.423323 0.000334 0.000273 0.000208 df Au 6.930938 23.638738 12.840734 -0.000162 -0.000224 -0.000426 df Au 10.233807 22.710142 19.106048 0.000266 -0.000184 0.000139 df S 6.459197 24.136171 17.210880 -0.000387 0.000217 0.000151 df Au 18.944104 18.698859 13.397675 0.003957 -0.001323 -0.001706 df C 6.315558 16.915429 5.348423 -0.000149 -0.000169 0.000641 df C 13.872169 9.336888 4.113588 0.000043 -0.000100 -0.000069 df C 8.576036 16.434455 21.822841 -0.000005 0.000149 0.000228 df C 13.208068 7.026556 20.365722 0.000031 -0.000031 0.000052 df C 4.053422 21.824001 18.155671 0.000148 0.000132 -0.000019 df C 6.453424 26.890293 7.526745 0.000061 -0.000163 0.000062 df C 13.884963 17.745703 3.818543 0.000016 0.000153 0.000103 df C 15.667243 24.165193 22.202170 -0.000012 0.000005 -0.000067 df C 10.733665 29.549865 19.968227 0.000139 -0.000016 -0.000028 df C 21.295752 29.552154 21.905507 -0.000044 -0.000079 0.000131 df C 23.286151 30.189684 5.292654 0.000208 0.000131 0.000099 df C 13.183522 28.104005 4.112646 -0.000068 -0.000017 0.000063 df C 21.164506 23.541043 3.960484 -0.000265 0.000055 -0.000138 df C 29.570021 29.716182 8.627662 0.000049 -0.000028 0.000111 df C 28.246055 30.141996 18.753338 0.000031 0.000206 0.000031 df C 24.508200 19.509042 23.557953 0.000215 -0.000280 -0.000011 df C 31.289486 19.936932 21.197840 0.000131 0.000090 -0.000138 df C 26.150902 9.849970 22.055335 -0.000225 0.000342 -0.000673 df C 27.140431 9.006926 5.582667 -0.000111 0.000182 -0.000119 df C 30.866705 19.181438 5.680117 0.000080 0.000105 0.000502 df C 22.725052 14.794304 4.122485 0.000009 -0.000036 -0.000015 df C 17.990498 3.944515 7.634346 -0.000289 -0.000082 -0.000119 df C 23.654884 4.237556 18.259198 -0.000351 -0.000187 -0.000109 df C 20.726122 13.850628 23.401506 0.000492 -0.000247 0.000398 df H 5.110435 15.553982 4.350086 -0.000035 0.000031 -0.000011 df H 8.052888 17.249555 4.274893 0.000086 -0.000016 -0.000084 df H 5.308210 18.706482 5.617298 0.000073 0.000044 0.000004 df H 12.406918 8.728145 2.778262 0.000044 0.000018 0.000015 df H 15.553163 8.136559 3.923355 0.000022 -0.000044 0.000005 df H 14.397446 11.306149 3.754719 0.000002 0.000020 0.000003 df H 10.624554 16.446349 22.117378 0.000017 -0.000007 -0.000024 df H 7.681626 15.061515 23.094415 0.000037 -0.000021 -0.000008 df H 7.811928 18.331619 22.169949 -0.000021 -0.000050 -0.000013 df H 14.671073 5.571642 20.169702 0.000012 0.000015 -0.000006 df H 11.497881 6.201565 21.201631 0.000022 -0.000002 -0.000041 df H 13.904894 8.574107 21.548302 0.000019 -0.000004 -0.000020 df H 3.838736 21.952078 20.214551 -0.000021 0.000064 0.000035 df H 4.591776 19.899452 17.611996 -0.000032 0.000051 0.000059 df H 2.274683 22.359809 17.234058 0.000012 0.000030 0.000044 df H 4.694990 27.625903 8.344637 -0.000014 0.000024 -0.000008 df H 6.352132 26.981847 5.457437 -0.000059 -0.000016 -0.000020 df H 8.070731 27.983341 8.218571 -0.000019 0.000000 0.000013 df H 13.220381 16.594339 5.408968 -0.000039 -0.000029 0.000003 df H 15.691602 16.994629 3.132540 -0.000015 -0.000004 -0.000014 df H 12.487037 17.740129 2.286292 -0.000012 -0.000038 0.000021 df H 16.034417 25.291461 20.499225 0.000004 -0.000025 -0.000028 df H 17.463921 23.473156 22.975896 -0.000000 0.000034 0.000021 df H 14.679449 25.309184 23.623608 0.000022 0.000003 -0.000015 df H 11.598454 28.135438 21.205456 -0.000034 -0.000028 -0.000020 df H 8.743894 29.062783 19.648465 -0.000026 0.000001 0.000009 df H 10.879619 31.434677 20.822386 -0.000033 -0.000017 0.000035 df H 20.527254 31.142871 22.992453 0.000005 -0.000003 -0.000018 df H 23.317913 29.331279 22.306358 -0.000015 0.000026 0.000001 df H 20.310726 27.802834 22.402362 -0.000008 0.000039 -0.000020 df H 22.769528 31.910366 4.256788 -0.000021 -0.000021 -0.000006 df H 22.499988 28.533584 4.343156 -0.000056 -0.000048 -0.000061 df H 25.346924 30.016787 5.392753 -0.000079 -0.000002 0.000018 df H 11.296814 27.294360 3.818308 -0.000002 -0.000019 0.000022 df H 14.609963 26.657772 3.722501 -0.000010 0.000007 -0.000009 df H 13.461326 29.737900 2.866082 -0.000010 0.000004 -0.000004 df H 21.955795 24.750967 2.473311 0.000015 0.000031 0.000009 df H 20.259271 24.679538 5.435449 0.000057 -0.000037 -0.000017 df H 19.766878 22.248129 3.140641 0.000044 0.000021 -0.000015 df H 29.749014 29.877503 6.567852 0.000020 -0.000042 -0.000005 df H 31.129587 30.735111 9.538725 0.000036 -0.000012 -0.000029 df H 27.757209 30.486206 9.266666 0.000028 0.000000 -0.000017 df H 26.398822 30.533474 17.904071 0.000022 -0.000039 -0.000008 df H 29.694194 31.361982 17.908142 0.000025 -0.000023 0.000044 df H 28.182104 30.453069 20.802380 -0.000005 -0.000012 0.000052 df H 23.131919 18.497358 24.728928 -0.000030 0.000004 0.000088 df H 25.922372 20.396908 24.786184 -0.000173 0.000052 0.000151 df H 25.408531 18.202981 22.225481 0.000023 0.000049 -0.000012 df H 31.788431 21.928198 20.902642 0.000013 0.000065 -0.000021 df H 32.901823 18.918851 22.013393 0.000012 0.000041 -0.000112 df H 29.655680 19.807963 22.457141 -0.000093 -0.000084 -0.000012 df H 24.333722 8.848009 22.033810 0.000145 -0.000141 0.000076 df H 25.966333 11.600617 23.137078 0.000207 -0.000111 -0.000135 df H 27.611363 8.653748 22.918445 -0.000034 -0.000321 0.000188 df H 26.020371 7.262907 5.590252 0.000029 -0.000022 -0.000017 df H 28.943017 8.693542 4.606710 0.000032 0.000006 -0.000017 df H 26.078800 10.512147 4.646690 0.000079 -0.000004 -0.000009 df H 31.319860 21.205003 5.664428 0.000068 -0.000016 -0.000025 df H 29.009600 18.874608 4.818883 -0.000058 -0.000052 -0.000082 df H 32.318700 18.122606 4.642766 -0.000009 -0.000005 -0.000067 df H 23.968851 14.847145 5.779186 -0.000002 0.000035 0.000027 df H 22.512518 16.711029 3.364482 0.000013 0.000006 0.000024 df H 23.504607 13.543120 2.663672 -0.000023 0.000034 -0.000001 df H 16.255073 4.846820 8.313671 0.000022 0.000022 -0.000027 df H 18.136134 2.016759 8.383347 -0.000003 -0.000003 -0.000052 df H 18.009011 3.886806 5.561908 0.000059 -0.000023 -0.000017 df H 25.018565 5.661862 17.626329 0.000066 -0.000009 -0.000075 df H 24.037278 2.421494 17.335651 -0.000051 -0.000012 0.000025 df H 23.752777 4.004465 20.317471 -0.000068 -0.000098 0.000002 df H 22.454421 14.191024 22.319286 -0.000153 0.000071 -0.000075 df H 21.044564 12.417594 24.864892 -0.000098 -0.000038 -0.000086 df H 20.075865 15.617838 24.268050 -0.000079 0.000030 0.000058 df binding energy -20.8217586Ha -566.58912eV -13066.112kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1567185Ha Electrostatic = 5.0927860Ha Exchange-correlation = 7.3383362Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4020847Ha ===================== Total DFT-D energy = -18979.0041686Ha Total Energy Binding E Time Iter Ef -18979.004169Ha -20.8217586Ha 72.7m 15 Df binding energy extrapolated to T=0K -20.8217586 Ha -566.58912 eV Evaluating last optimization step: Predicted energy change = -0.851E-04 Ha Actual energy change = -0.131E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.299270 10.420745 9.394786 2 S 7.264397 11.312616 11.375378 3 Au 8.915978 11.081516 4.605204 4 S 7.618186 11.134911 2.522060 5 Au 9.586995 12.807285 6.946157 6 Au 11.587861 14.025519 8.583482 7 Au 7.362423 13.545509 5.343599 8 Au 7.717505 8.222389 6.887657 9 Au 5.586968 9.435529 8.368760 10 Au 8.183932 5.855239 5.367454 11 Au 12.286192 11.809558 7.138139 12 Au 14.067491 10.498132 8.687922 13 Au 11.835024 14.063845 5.717062 14 Au 14.421641 10.439864 5.860121 15 Au 7.210443 11.100713 6.846572 16 S 4.103333 8.229504 9.824123 17 S 16.379756 9.592255 4.754400 18 Au 12.588119 8.666020 7.057325 19 Au 11.067582 10.720062 9.580384 20 S 12.059476 11.653164 11.588554 21 Au 11.651828 10.385844 4.782394 22 S 12.565613 11.438647 2.773689 23 Au 12.489041 6.292490 8.602943 24 S 11.678165 16.143932 4.514122 25 S 11.096443 16.032812 9.803885 26 Au 10.407329 6.760406 6.863296 27 S 14.348690 5.541406 9.935137 28 Au 12.808003 6.183972 5.737912 29 S 14.736021 5.181747 4.703821 30 S 16.218224 9.831239 9.564679 31 Au 8.269974 5.733525 8.190871 32 S 6.553321 4.296694 9.086884 33 S 6.677784 4.713693 3.876681 34 S 7.068819 15.467823 3.912995 35 Au 9.870360 8.141072 9.306387 36 S 9.614346 6.768015 11.285672 37 Au 9.668407 8.357396 4.655563 38 S 10.356478 7.205983 2.613145 39 Au 7.065010 13.485129 8.132739 40 Au 5.541908 9.438612 5.525757 41 S 3.692560 8.272062 4.498828 42 S 6.497329 15.696157 8.922673 43 Au 5.354427 6.279411 9.445673 44 Au 5.199743 6.516773 4.160202 45 Au 8.796855 15.841149 9.384112 46 Au 9.373699 15.791925 4.249307 47 Au 15.240218 7.721617 9.867551 48 Au 15.519526 7.405194 4.689509 49 Au 10.701305 5.197273 3.789907 50 S 11.017402 3.003406 4.581329 51 Au 10.863741 3.062965 6.914945 52 Au 10.397664 4.847956 10.156141 53 S 10.799043 2.717073 9.233119 54 Au 13.986630 12.833526 4.029053 55 S 15.817297 13.951142 5.004340 56 Au 15.442786 13.968727 7.315714 57 Au 13.699422 12.885736 10.456940 58 S 15.460862 14.209684 9.642174 59 Au 5.645726 11.763979 3.641927 60 S 3.546917 12.461453 4.457430 61 Au 3.667694 12.509081 6.795024 62 Au 5.415497 12.017689 10.110485 63 S 3.418060 12.772311 9.107606 64 Au 10.024788 9.895010 7.089745 65 C 3.342049 8.951259 2.830263 66 C 7.340836 4.940868 2.176817 67 C 4.538243 8.696739 11.548150 68 C 6.989409 3.718293 10.777076 69 C 2.144978 11.548764 9.607567 70 C 3.415005 14.229730 3.982982 71 C 7.347606 9.390622 2.020686 72 C 8.290748 12.787669 11.748882 73 C 5.680011 15.637115 10.566731 74 C 11.269226 15.638326 11.591895 75 C 12.322500 15.975693 2.800752 76 C 6.976420 14.871999 2.176318 77 C 11.199774 12.457384 2.095798 78 C 15.647781 15.725126 4.565562 79 C 14.947168 15.950457 9.923839 80 C 12.969181 10.323741 12.466332 81 C 16.557683 10.550170 11.217414 82 C 13.838461 5.212380 11.671181 83 C 14.362097 4.766260 2.954220 84 C 16.333957 10.150380 3.005788 85 C 12.025580 7.828809 2.181525 86 C 9.520161 2.087348 4.039922 87 C 12.517625 2.242418 9.662352 88 C 10.967791 7.329437 12.383544 89 H 2.704326 8.230813 2.301966 90 H 4.261405 9.128072 2.262176 91 H 2.808984 9.899044 2.972546 92 H 6.565458 4.618735 1.470193 93 H 8.230379 4.305682 2.076150 94 H 7.618800 5.982956 1.986911 95 H 5.622272 8.703033 11.704012 96 H 4.064942 7.970210 12.221038 97 H 4.133894 9.700675 11.731832 98 H 7.763597 2.948386 10.673346 99 H 6.084416 3.281727 11.219420 100 H 7.358153 4.537222 11.402870 101 H 2.031372 11.616540 10.697080 102 H 2.429863 10.530337 9.319867 103 H 1.203711 11.832301 9.119871 104 H 2.484482 14.618998 4.415792 105 H 3.361403 14.278179 2.887951 106 H 4.270847 14.808146 4.349080 107 H 6.995924 8.781346 2.862303 108 H 8.303638 8.993171 1.657669 109 H 6.607855 9.387672 1.209853 110 H 8.485048 13.383665 10.847723 111 H 9.241509 12.421459 12.158320 112 H 7.768030 13.393043 12.501075 113 H 6.137637 14.888633 11.221444 114 H 4.627069 15.379362 10.397520 115 H 5.757246 16.634514 11.018732 116 H 10.862555 16.480097 12.167082 117 H 12.339308 15.521445 11.804016 118 H 10.747973 14.712626 11.854820 119 H 12.049116 16.886239 2.252595 120 H 11.906481 15.099322 2.298299 121 H 13.413015 15.884200 2.853722 122 H 5.978017 14.443553 2.020562 123 H 7.731259 14.106685 1.969863 124 H 7.123427 15.736619 1.516665 125 H 11.618506 13.097648 1.308820 126 H 10.720744 13.059849 2.876316 127 H 10.460181 11.773203 1.661956 128 H 15.742500 15.810494 3.475557 129 H 16.473068 16.264320 5.047676 130 H 14.688482 16.132605 4.903708 131 H 13.969655 16.157618 9.474426 132 H 15.713491 16.596046 9.476581 133 H 14.913327 16.115070 11.008145 134 H 12.240884 9.788380 13.085985 135 H 13.717529 10.793579 13.116283 136 H 13.445615 9.632603 11.761218 137 H 16.821713 11.603903 11.061202 138 H 17.410895 10.011425 11.648986 139 H 15.693110 10.481923 11.883807 140 H 12.876851 4.682165 11.659790 141 H 13.740792 6.138782 12.243614 142 H 14.611304 4.579366 12.127919 143 H 13.769387 3.843365 2.958234 144 H 15.315985 4.600424 2.437766 145 H 13.800307 5.562789 2.458922 146 H 16.573756 11.221204 2.997486 147 H 15.351219 9.988013 2.550043 148 H 17.102319 9.590070 2.456846 149 H 12.683770 7.856771 3.058214 150 H 11.913112 8.843096 1.780407 151 H 12.438102 7.166710 1.409555 152 H 8.601814 2.564827 4.399405 153 H 9.597229 1.067223 4.436276 154 H 9.529958 2.056809 2.943235 155 H 13.239254 2.996128 9.327452 156 H 12.719980 1.281400 9.173631 157 H 12.569428 2.119071 10.751543 158 H 11.882368 7.509566 11.810858 159 H 11.136304 6.571108 13.157934 160 H 10.623690 8.264604 12.842099 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.760E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136670 Norm of Displacement of Cartesian Coordinates: 0.393323 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 164 -18979.0041686 -0.0001308 0.000651 0.083333 Step 164 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.130839E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.650554E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.833329E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601515Ha -20.4191046Ha 1.49E-02 72.7m 1 Ef -18978.594883Ha -20.4124728Ha 1.16E-02 72.8m 2 Ef -18978.602879Ha -20.4204688Ha 2.53E-03 72.8m 3 Ef -18978.602181Ha -20.4197707Ha 1.23E-03 72.8m 4 Ef -18978.602077Ha -20.4196665Ha 8.54E-04 72.8m 5 Ef -18978.602036Ha -20.4196263Ha 5.73E-04 72.8m 6 Ef -18978.602035Ha -20.4196249Ha 9.05E-05 72.9m 7 Ef -18978.602053Ha -20.4196430Ha 4.21E-05 72.9m 8 Ef -18978.602059Ha -20.4196493Ha 2.08E-05 72.9m 9 Ef -18978.602061Ha -20.4196510Ha 1.17E-05 72.9m 10 Ef -18978.602062Ha -20.4196518Ha 6.25E-06 72.9m 11 Ef -18978.602062Ha -20.4196520Ha 2.64E-06 73.0m 12 Ef -18978.602062Ha -20.4196520Ha 1.41E-06 73.0m 13 Ef -18978.602062Ha -20.4196521Ha 8.40E-07 73.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17069Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.12117Ha -3.297eV 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 15.689431 19.682418 17.745111 -0.000109 -0.000783 0.001143 df S 13.735938 21.355638 21.496187 -0.000041 0.000049 -0.000834 df Au 16.851859 20.938803 8.700335 -0.000037 0.000671 -0.000263 df S 14.397907 21.048267 4.765753 -0.000058 -0.000167 -0.000390 df Au 18.118564 24.197556 13.124079 -0.000360 0.000048 0.000311 df Au 21.904785 26.500105 16.220233 0.001427 0.001861 0.002498 df Au 13.912799 25.592086 10.105774 -0.000095 0.003425 0.000081 df Au 14.581504 15.529616 13.003259 0.000446 -0.000258 0.000486 df Au 10.555796 17.824043 15.808556 -0.003691 -0.002036 -0.000285 df Au 15.462972 11.065922 10.127401 -0.003224 -0.002137 -0.000321 df Au 23.215452 22.317261 13.484283 -0.000491 0.000994 -0.000616 df Au 26.584035 19.841608 16.407435 -0.002281 0.001237 -0.001062 df Au 22.366832 26.578579 10.801602 0.000407 -0.002942 0.000478 df Au 27.257050 19.723732 11.070018 0.002658 -0.001287 0.000573 df Au 13.626245 20.972359 12.937915 -0.000174 -0.001094 0.000580 df S 7.750620 15.543774 18.553086 0.000032 -0.000415 0.000244 df S 30.947576 18.119781 8.969041 -0.000106 0.000091 0.000063 df Au 23.789205 16.376471 13.332318 -0.000302 -0.000268 0.000080 df Au 20.927695 20.232546 18.100059 -0.005471 0.002687 0.000987 df S 22.809808 21.988253 21.894234 0.002722 -0.000437 -0.000804 df Au 22.019389 19.629335 9.031437 -0.000405 -0.000086 -0.000584 df S 23.739628 21.623402 5.236284 0.000218 0.000042 0.000299 df Au 23.597218 11.900733 16.261564 0.002089 -0.001808 0.001363 df S 22.069180 30.509350 8.531669 -0.000504 -0.000732 -0.000459 df S 20.975708 30.285078 18.536741 -0.001568 0.000880 -0.001560 df Au 19.668025 12.769420 12.958095 -0.000318 0.000883 0.001169 df S 27.103687 10.506142 18.803483 0.000145 -0.000120 -0.000640 df Au 24.204799 11.687090 10.843561 -0.002579 0.000779 -0.000687 df S 27.849114 9.781923 8.898586 0.000276 -0.000380 -0.000425 df S 30.661837 18.588904 18.046300 -0.000597 0.000541 0.000414 df Au 15.622834 10.829625 15.462989 0.003318 0.002522 -0.000248 df S 12.378638 8.108876 17.151333 0.000118 0.000287 0.000292 df S 12.616248 8.905593 7.312751 -0.000019 0.000403 0.000552 df S 13.359002 29.228557 7.406872 -0.000022 -0.000018 -0.000321 df Au 18.651896 15.364587 17.572042 0.000868 -0.000019 -0.000557 df S 18.133069 12.803746 21.333689 -0.000137 0.000584 0.000861 df Au 18.281483 15.792474 8.789451 -0.000256 -0.001086 -0.000462 df S 19.583934 13.619043 4.928873 -0.000258 0.000581 0.000105 df Au 13.359389 25.472422 15.380612 0.000194 -0.002892 0.000633 df Au 10.477549 17.830354 10.434551 0.004071 0.003350 -0.000132 df S 6.976528 15.637955 8.487357 -0.000178 -0.001103 -0.000355 df S 12.282441 29.649586 16.873209 -0.000184 -0.000003 -0.000334 df Au 10.115253 11.858666 17.833201 -0.000120 -0.000071 -0.000309 df Au 9.822801 12.314306 7.850731 -0.000349 0.000351 -0.000074 df Au 16.628021 29.920169 17.746695 0.000532 0.000047 0.000207 df Au 17.714017 29.840983 8.040306 0.000115 0.000450 0.000241 df Au 28.797280 14.618160 18.656054 0.000096 0.000326 0.000048 df Au 29.327943 13.985584 8.860716 -0.000173 0.000126 0.000355 df Au 20.225125 9.824088 7.161068 0.000366 -0.000168 -0.000029 df S 20.813147 5.677524 8.661837 -0.000235 0.000264 -0.000356 df Au 20.528218 5.793819 13.072215 -0.000025 -0.000237 -0.000055 df Au 19.639564 9.184290 19.201419 -0.000407 0.000056 -0.001339 df S 20.407420 5.160046 17.456074 0.000337 -0.000343 0.000867 df Au 26.430225 24.250071 7.612881 0.000165 0.000189 -0.000082 df S 29.889204 26.355814 9.464500 -0.000235 0.000028 0.000163 df Au 29.184762 26.399984 13.834192 0.000285 -0.000339 0.000115 df Au 25.895772 24.341277 19.760858 0.000811 -0.001870 0.000180 df S 29.215564 26.861027 18.231465 -0.000794 0.000984 -0.000247 df Au 10.669814 22.231470 6.886508 -0.000061 -0.000115 -0.000103 df S 6.703954 23.543971 8.436188 0.000244 0.000206 0.000271 df Au 6.936248 23.633078 12.853804 -0.000176 -0.000230 -0.000276 df Au 10.239471 22.697322 19.113868 0.000079 -0.000167 0.000057 df S 6.466393 24.129426 17.223302 -0.000165 0.000317 0.000055 df Au 18.944998 18.693786 13.391573 0.004047 -0.001204 -0.001702 df C 6.330467 16.919094 5.326807 -0.000301 -0.000214 0.000062 df C 13.871334 9.336330 4.101449 0.000068 -0.000029 -0.000055 df C 8.572519 16.418475 21.811614 -0.000037 -0.000004 -0.000072 df C 13.204651 7.014965 20.344257 0.000040 0.000025 -0.000030 df C 4.057937 21.817268 18.166173 -0.000002 -0.000029 0.000059 df C 6.451995 26.886212 7.540986 0.000070 -0.000096 0.000043 df C 13.890944 17.751730 3.813892 0.000027 0.000009 0.000054 df C 15.680793 24.138152 22.212429 0.000187 0.000119 -0.000072 df C 10.738520 29.537293 19.981141 0.000065 -0.000038 0.000044 df C 21.307770 29.531706 21.912223 0.000045 -0.000077 -0.000102 df C 23.285037 30.194228 5.292694 0.000269 0.000133 0.000037 df C 13.186391 28.107978 4.122925 -0.000051 0.000065 0.000014 df C 21.160049 23.549471 3.955744 -0.000226 0.000041 -0.000159 df C 29.577772 29.708107 8.628265 0.000146 0.000179 0.000079 df C 28.234555 30.146027 18.764797 0.000183 0.000076 0.000000 df C 24.547237 19.484044 23.545276 0.000204 -0.000179 -0.000137 df C 31.324108 19.962792 21.157957 0.000453 -0.000474 -0.000161 df C 26.112549 9.911751 22.085205 -0.000304 0.001063 0.000130 df C 27.140770 8.978222 5.597358 -0.000255 0.000008 -0.000109 df C 30.832656 19.164016 5.660054 0.000018 0.000152 0.000221 df C 22.742229 14.793207 4.123268 0.000036 -0.000011 -0.000011 df C 17.983667 3.948646 7.640651 -0.000103 0.000041 -0.000051 df C 23.655138 4.264920 18.271840 -0.000239 -0.000393 -0.000125 df C 20.662779 13.905507 23.419677 0.000425 -0.000220 0.000558 df H 5.115817 15.564963 4.330822 -0.000058 0.000075 0.000089 df H 8.074006 17.236547 4.259023 0.000074 0.000027 0.000016 df H 5.339459 18.719857 5.589963 0.000232 0.000078 0.000006 df H 12.408313 8.725353 2.764574 0.000032 -0.000006 0.000002 df H 15.553980 8.137953 3.913617 0.000015 -0.000057 0.000018 df H 14.394506 11.306129 3.742772 -0.000011 -0.000001 -0.000003 df H 10.620796 16.423859 22.108504 0.000021 0.000003 0.000003 df H 7.672893 15.046865 23.081113 0.000025 0.000004 0.000027 df H 7.814423 18.317542 22.162144 -0.000025 -0.000030 0.000012 df H 14.665099 5.557692 20.146748 0.000003 0.000006 -0.000003 df H 11.494678 6.192701 21.183397 0.000035 -0.000001 0.000000 df H 13.905289 8.561413 21.526068 0.000021 -0.000009 -0.000007 df H 3.842061 21.945303 20.224874 -0.000018 0.000084 0.000026 df H 4.596519 19.893013 17.621685 -0.000010 0.000055 0.000042 df H 2.280492 22.354381 17.242931 0.000028 0.000033 0.000031 df H 4.693418 27.620670 8.359697 -0.000034 0.000036 -0.000017 df H 6.349861 26.978248 5.471782 -0.000061 -0.000019 -0.000005 df H 8.069275 27.979541 8.232394 -0.000010 -0.000011 0.000010 df H 13.226370 16.598601 5.402970 -0.000047 -0.000012 -0.000001 df H 15.699189 17.003819 3.128832 -0.000020 0.000004 0.000001 df H 12.494198 17.746623 2.280642 -0.000015 -0.000022 0.000031 df H 16.046167 25.272124 20.514414 -0.000027 -0.000018 -0.000010 df H 17.477169 23.439069 22.980653 -0.000028 0.000013 0.000074 df H 14.696458 25.276289 23.640942 0.000024 -0.000007 -0.000003 df H 11.601780 28.119858 21.216009 -0.000037 -0.000020 -0.000027 df H 8.747786 29.054179 19.661810 -0.000022 0.000010 0.000010 df H 10.889197 31.420792 20.837483 -0.000007 -0.000009 0.000048 df H 20.540333 31.119513 23.004511 0.000004 0.000014 0.000016 df H 23.330259 29.310790 22.310968 -0.000035 0.000045 0.000029 df H 20.323705 27.781119 22.406998 -0.000040 0.000037 0.000002 df H 22.762676 31.913284 4.257068 -0.000039 -0.000032 -0.000011 df H 22.503088 28.535780 4.343961 -0.000050 -0.000037 -0.000057 df H 25.346335 30.027587 5.391981 -0.000095 -0.000001 0.000026 df H 11.297418 27.304970 3.824695 -0.000002 -0.000046 0.000036 df H 14.608362 26.657168 3.733114 -0.000018 -0.000017 -0.000011 df H 13.472139 29.742592 2.879500 0.000026 -0.000027 0.000022 df H 21.952758 24.759972 2.469880 0.000030 0.000004 0.000011 df H 20.253291 24.686821 5.430666 0.000048 -0.000047 -0.000016 df H 19.763742 22.256483 3.133802 0.000074 -0.000004 -0.000023 df H 29.756619 29.864533 6.568109 -0.000037 -0.000054 -0.000005 df H 31.139836 30.724192 9.538037 0.000036 -0.000054 -0.000024 df H 27.766324 30.482747 9.265389 0.000013 -0.000037 -0.000049 df H 26.388517 30.534075 17.911237 -0.000021 -0.000033 0.000022 df H 29.681909 31.371343 17.926222 0.000010 -0.000033 0.000065 df H 28.162791 30.453921 20.814041 -0.000059 -0.000016 0.000043 df H 23.180016 18.459704 24.716033 -0.000036 0.000006 0.000154 df H 25.955918 20.378627 24.775194 -0.000211 0.000051 0.000233 df H 25.456565 18.187598 22.208851 0.000041 0.000049 -0.000033 df H 31.820233 21.953056 20.850985 -0.000255 0.000121 0.000083 df H 32.939370 18.949247 21.972289 -0.000007 0.000140 -0.000139 df H 29.695132 19.848420 22.424710 -0.000103 0.000192 -0.000123 df H 24.304086 8.893597 22.052981 0.000190 -0.000441 0.000031 df H 25.905350 11.671547 23.147026 0.000214 -0.000162 -0.000260 df H 27.570081 8.727751 22.969718 -0.000215 -0.000653 0.000049 df H 26.027406 7.230225 5.616423 0.000101 -0.000028 0.000031 df H 28.942969 8.666371 4.620086 0.000043 0.000024 -0.000025 df H 26.072868 10.475908 4.656114 0.000123 0.000051 -0.000009 df H 31.275584 21.189739 5.636420 0.000038 -0.000012 -0.000002 df H 28.970235 18.846974 4.813992 -0.000036 -0.000053 -0.000083 df H 32.281319 18.108706 4.614404 -0.000021 -0.000030 -0.000086 df H 23.980634 14.845407 5.784091 -0.000007 0.000025 0.000028 df H 22.533168 16.709921 3.364045 0.000002 0.000021 0.000009 df H 23.526244 13.541148 2.667554 -0.000016 0.000038 -0.000002 df H 16.248593 4.851477 8.320200 0.000019 0.000022 -0.000026 df H 18.128812 2.020920 8.389860 0.000008 0.000000 -0.000074 df H 18.000574 3.889450 5.568163 0.000038 -0.000061 -0.000031 df H 25.018647 5.689678 17.638950 0.000098 0.000100 -0.000045 df H 24.037267 2.447561 17.351074 -0.000138 -0.000002 0.000032 df H 23.751603 4.035448 20.330616 -0.000035 -0.000062 0.000004 df H 22.400893 14.243659 22.352643 -0.000092 0.000175 -0.000069 df H 20.974957 12.494144 24.905452 -0.000121 0.000023 -0.000124 df H 19.992532 15.679920 24.255805 -0.000125 0.000001 -0.000049 df binding energy -20.8218813Ha -566.59246eV -13066.189kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1769272Ha Electrostatic = 5.1130661Ha Exchange-correlation = 7.3382866Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4022291Ha ===================== Total DFT-D energy = -18979.0042914Ha Total Energy Binding E Time Iter Ef -18979.004291Ha -20.8218813Ha 73.1m 15 Df binding energy extrapolated to T=0K -20.8218813 Ha -566.59246 eV Evaluating last optimization step: Predicted energy change = -0.760E-04 Ha Actual energy change = -0.123E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.302489 10.415487 9.390308 2 S 7.268745 11.300917 11.375292 3 Au 8.917620 11.080337 4.604019 4 S 7.619045 11.138263 2.521928 5 Au 9.587931 12.804795 6.944964 6 Au 11.591513 14.023251 8.583378 7 Au 7.362336 13.542748 5.347746 8 Au 7.716200 8.217919 6.881028 9 Au 5.585887 9.432077 8.365528 10 Au 8.182652 5.855834 5.359190 11 Au 12.285088 11.809786 7.135575 12 Au 14.067665 10.499727 8.682441 13 Au 11.836018 14.064778 5.715962 14 Au 14.423810 10.437350 5.858001 15 Au 7.210698 11.098095 6.846450 16 S 4.101451 8.225411 9.817870 17 S 16.376752 9.588575 4.746212 18 Au 12.588705 8.666055 7.055159 19 Au 11.074459 10.706602 9.578139 20 S 12.070431 11.635682 11.585930 21 Au 11.652159 10.387397 4.779231 22 S 12.562470 11.442612 2.770922 23 Au 12.487110 6.297597 8.605249 24 S 11.678507 16.144853 4.514765 25 S 11.099867 16.026173 9.809221 26 Au 10.407871 6.757286 6.857129 27 S 14.342653 5.559611 9.950375 28 Au 12.808628 6.184542 5.738166 29 S 14.737117 5.176371 4.708929 30 S 16.225545 9.836824 9.549690 31 Au 8.267248 5.730791 8.182661 32 S 6.550493 4.291032 9.076094 33 S 6.676231 4.712637 3.869741 34 S 7.069280 15.467086 3.919548 35 Au 9.870158 8.130589 9.298724 36 S 9.595607 6.775451 11.289302 37 Au 9.674144 8.357017 4.651177 38 S 10.363372 7.206887 2.608247 39 Au 7.069484 13.479425 8.139069 40 Au 5.544480 9.435417 5.521727 41 S 3.691820 8.275249 4.491316 42 S 6.499588 15.689885 8.928917 43 Au 5.352762 6.275336 9.436924 44 Au 5.198003 6.516450 4.154428 45 Au 8.799170 15.833071 9.391147 46 Au 9.373854 15.791168 4.254747 47 Au 15.238864 7.735597 9.872358 48 Au 15.519679 7.400853 4.688889 49 Au 10.702675 5.198683 3.789474 50 S 11.013843 3.004416 4.583647 51 Au 10.863065 3.065957 6.917518 52 Au 10.392810 4.860117 10.160953 53 S 10.799141 2.730579 9.237357 54 Au 13.986273 12.832585 4.028563 55 S 15.816685 13.946896 5.008398 56 Au 15.443911 13.970270 7.320739 57 Au 13.703452 12.880849 10.456996 58 S 15.460211 14.214244 9.647676 59 Au 5.646222 11.764387 3.644183 60 S 3.547580 12.458933 4.464239 61 Au 3.670504 12.506086 6.801940 62 Au 5.418495 12.010906 10.114623 63 S 3.421868 12.768742 9.114179 64 Au 10.025261 9.892325 7.086515 65 C 3.349939 8.953199 2.818825 66 C 7.340394 4.940573 2.170394 67 C 4.536382 8.688283 11.542209 68 C 6.987600 3.712159 10.765717 69 C 2.147368 11.545201 9.613125 70 C 3.414249 14.227571 3.990518 71 C 7.350771 9.393811 2.018225 72 C 8.297919 12.773360 11.754311 73 C 5.682580 15.630462 10.573565 74 C 11.275586 15.627506 11.595449 75 C 12.321911 15.978098 2.800773 76 C 6.977937 14.874102 2.181758 77 C 11.197416 12.461843 2.093290 78 C 15.651883 15.720853 4.565881 79 C 14.941083 15.952591 9.929903 80 C 12.989839 10.310512 12.459624 81 C 16.576004 10.563855 11.196309 82 C 13.818166 5.245073 11.686987 83 C 14.362277 4.751070 2.961994 84 C 16.315939 10.141160 2.995171 85 C 12.034669 7.828228 2.181940 86 C 9.516547 2.089534 4.043258 87 C 12.517760 2.256899 9.669041 88 C 10.934272 7.358477 12.393159 89 H 2.707174 8.236624 2.291772 90 H 4.272580 9.121188 2.253778 91 H 2.825520 9.906122 2.958081 92 H 6.566197 4.617258 1.462950 93 H 8.230812 4.306419 2.070997 94 H 7.617245 5.982946 1.980590 95 H 5.620283 8.691132 11.699316 96 H 4.060320 7.962458 12.213999 97 H 4.135215 9.693226 11.727702 98 H 7.760436 2.941004 10.661200 99 H 6.082722 3.277036 11.209771 100 H 7.358362 4.530505 11.391105 101 H 2.033131 11.612954 10.702542 102 H 2.432373 10.526929 9.324994 103 H 1.206784 11.829429 9.124566 104 H 2.483650 14.616229 4.423761 105 H 3.360202 14.276274 2.895542 106 H 4.270076 14.806135 4.356395 107 H 6.999094 8.783601 2.859129 108 H 8.307653 8.998034 1.655706 109 H 6.611645 9.391109 1.206864 110 H 8.491266 13.373432 10.855761 111 H 9.248520 12.403421 12.160838 112 H 7.777031 13.375636 12.510248 113 H 6.139397 14.880388 11.227028 114 H 4.629129 15.374809 10.404582 115 H 5.762315 16.627167 11.026721 116 H 10.869476 16.467737 12.173463 117 H 12.345842 15.510602 11.806456 118 H 10.754842 14.701135 11.857273 119 H 12.045489 16.887783 2.252744 120 H 11.908121 15.100485 2.298725 121 H 13.412703 15.889915 2.853313 122 H 5.978336 14.449168 2.023942 123 H 7.730412 14.106366 1.975479 124 H 7.129149 15.739102 1.523766 125 H 11.616899 13.102413 1.307004 126 H 10.717580 13.063703 2.873785 127 H 10.458522 11.777623 1.658337 128 H 15.746525 15.803630 3.475693 129 H 16.478491 16.258542 5.047312 130 H 14.693306 16.130775 4.903033 131 H 13.964202 16.157937 9.478218 132 H 15.706990 16.601000 9.486148 133 H 14.903107 16.115521 11.014316 134 H 12.266336 9.768454 13.079162 135 H 13.735280 10.783905 13.110468 136 H 13.471034 9.624462 11.752418 137 H 16.838542 11.617057 11.033866 138 H 17.430764 10.027509 11.627234 139 H 15.713987 10.503332 11.866645 140 H 12.861169 4.706289 11.669935 141 H 13.708521 6.176317 12.248879 142 H 14.589458 4.618527 12.155051 143 H 13.773110 3.826070 2.972083 144 H 15.315959 4.586046 2.444844 145 H 13.797168 5.543612 2.463909 146 H 16.550326 11.213127 2.982665 147 H 15.330388 9.973389 2.547455 148 H 17.082538 9.582715 2.441837 149 H 12.690005 7.855851 3.060809 150 H 11.924039 8.842509 1.780176 151 H 12.449552 7.165667 1.411609 152 H 8.598385 2.567291 4.402860 153 H 9.593354 1.069425 4.439723 154 H 9.525493 2.058209 2.946545 155 H 13.239298 3.010848 9.334130 156 H 12.719974 1.295193 9.181793 157 H 12.568807 2.135467 10.758499 158 H 11.854042 7.537420 11.828509 159 H 11.099469 6.611616 13.179398 160 H 10.579593 8.297456 12.835619 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.878E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.149191 Norm of Displacement of Cartesian Coordinates: 0.431353 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 165 -18979.0042914 -0.0001227 0.000633 0.101432 Step 165 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.122710E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.633226E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.101432E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601427Ha -20.4190170Ha 1.49E-02 73.2m 1 Ef -18978.594868Ha -20.4124576Ha 1.16E-02 73.2m 2 Ef -18978.602862Ha -20.4204520Ha 2.53E-03 73.2m 3 Ef -18978.602170Ha -20.4197598Ha 1.23E-03 73.2m 4 Ef -18978.602064Ha -20.4196544Ha 8.48E-04 73.3m 5 Ef -18978.602025Ha -20.4196147Ha 5.65E-04 73.3m 6 Ef -18978.602024Ha -20.4196143Ha 9.08E-05 73.3m 7 Ef -18978.602042Ha -20.4196322Ha 4.26E-05 73.3m 8 Ef -18978.602049Ha -20.4196387Ha 2.13E-05 73.3m 9 Ef -18978.602050Ha -20.4196404Ha 1.19E-05 73.3m 10 Ef -18978.602051Ha -20.4196412Ha 6.28E-06 73.4m 11 Ef -18978.602051Ha -20.4196413Ha 2.68E-06 73.4m 12 Ef -18978.602051Ha -20.4196413Ha 1.44E-06 73.4m 13 Ef -18978.602051Ha -20.4196414Ha 8.43E-07 73.4m 14 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: -0.12127Ha -3.300eV 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 15.694132 19.673158 17.736146 -0.000396 -0.000816 0.000798 df S 13.742535 21.336084 21.497337 -0.000205 0.000133 -0.000681 df Au 16.853842 20.934054 8.699928 0.000154 0.000561 -0.000273 df S 14.399801 21.057702 4.768252 0.000063 -0.000053 -0.000353 df Au 18.119453 24.191080 13.122333 -0.000580 -0.000125 0.000155 df Au 21.910569 26.492574 16.222916 0.001544 0.001901 0.002627 df Au 13.910886 25.585672 10.114837 -0.000065 0.003297 0.000153 df Au 14.576607 15.520348 12.990508 0.000250 -0.000502 0.000381 df Au 10.554180 17.816987 15.803710 -0.003882 -0.002106 -0.000071 df Au 15.455520 11.064025 10.111675 -0.003322 -0.002117 -0.000310 df Au 23.212039 22.315516 13.480378 -0.000613 0.001162 -0.000487 df Au 26.582810 19.841480 16.398778 -0.002676 0.001348 -0.001182 df Au 22.368569 26.578764 10.801445 0.000471 -0.002880 0.000332 df Au 27.260666 19.717687 11.064366 0.002994 -0.001343 0.000563 df Au 13.625616 20.966622 12.936968 -0.000040 -0.000814 0.000738 df S 7.748665 15.540307 18.545679 0.000067 -0.000061 0.000352 df S 30.942287 18.116520 8.948297 -0.000231 -0.000104 0.000474 df Au 23.788898 16.374948 13.328891 -0.000258 -0.000520 0.000141 df Au 20.940263 20.207015 18.096029 -0.005168 0.002916 0.001187 df S 22.828519 21.954195 21.889525 0.002599 -0.000662 -0.000747 df Au 22.018571 19.630082 9.026478 -0.000710 -0.000147 -0.000629 df S 23.729452 21.630288 5.231762 -0.000016 0.000175 0.000367 df Au 23.592519 11.910601 16.266845 0.002223 -0.001829 0.001282 df S 22.076235 30.511856 8.537054 -0.000447 -0.000793 -0.000424 df S 20.984946 30.268991 18.549707 -0.001161 0.000733 -0.001444 df Au 19.667250 12.761858 12.945845 0.000116 0.001028 0.001018 df S 27.091224 10.545900 18.837780 0.000699 0.000171 -0.001310 df Au 24.204091 11.686923 10.846684 -0.003014 0.001049 -0.000567 df S 27.852772 9.776014 8.914442 0.000235 -0.000407 -0.000559 df S 30.678205 18.598235 18.015642 -0.000632 0.000164 0.000375 df Au 15.613854 10.822723 15.446314 0.003231 0.002628 -0.000336 df S 12.367530 8.096919 17.128826 0.000139 -0.000064 0.000269 df S 12.613349 8.897317 7.295003 0.000088 0.000086 0.000436 df S 13.364854 29.228385 7.423935 0.000041 -0.000007 -0.000254 df Au 18.646742 15.343368 17.558816 0.001170 -0.000426 -0.000591 df S 18.093534 12.812954 21.338559 0.000089 0.000216 0.000985 df Au 18.292298 15.791845 8.782749 -0.000031 -0.000861 -0.000291 df S 19.596272 13.618558 4.920591 -0.000293 0.000629 -0.000071 df Au 13.367368 25.459132 15.391310 0.000261 -0.002964 0.000545 df Au 10.480972 17.823159 10.425935 0.004050 0.003237 -0.000222 df S 6.977196 15.643649 8.471827 -0.000418 -0.000731 0.000322 df S 12.288418 29.635373 16.885668 -0.000183 -0.000024 -0.000428 df Au 10.110257 11.852699 17.817722 -0.000122 0.000102 -0.000231 df Au 9.819514 12.307821 7.839364 -0.000216 0.000108 -0.000186 df Au 16.633581 29.902373 17.761131 0.000229 -0.000013 0.000184 df Au 17.719481 29.839901 8.056211 0.000012 0.000392 0.000282 df Au 28.796788 14.645595 18.662858 0.000038 0.000298 0.000234 df Au 29.327896 13.981878 8.858628 -0.000041 0.000464 0.000389 df Au 20.226884 9.825161 7.161396 0.000418 -0.000117 0.000030 df S 20.805859 5.676932 8.665697 -0.000469 0.000054 -0.000241 df Au 20.525302 5.801586 13.075116 -0.000016 -0.000381 -0.000088 df Au 19.624512 9.203721 19.210956 -0.000500 0.000141 -0.001274 df S 20.406733 5.186134 17.460440 0.000155 -0.000055 0.000680 df Au 26.427207 24.246415 7.610737 0.000175 0.000079 -0.000212 df S 29.886806 26.346087 9.468846 -0.000279 -0.000075 0.000091 df Au 29.185325 26.399760 13.840728 0.000324 -0.000309 0.000159 df Au 25.902780 24.331257 19.760132 0.000988 -0.001822 0.000045 df S 29.214999 26.865869 18.239562 -0.000899 0.001170 0.000041 df Au 10.669658 22.233401 6.892884 -0.000066 -0.000060 -0.000048 df S 6.702342 23.538943 8.448470 0.000094 0.000111 0.000272 df Au 6.940767 23.627400 12.866893 -0.000170 -0.000218 -0.000028 df Au 10.244328 22.685961 19.121849 -0.000182 -0.000149 -0.000058 df S 6.473875 24.122943 17.235239 0.000172 0.000407 -0.000063 df Au 18.944380 18.687737 13.385871 0.004135 -0.001034 -0.001818 df C 6.353858 16.918289 5.300119 -0.000331 -0.000110 -0.000622 df C 13.871028 9.335893 4.085934 0.000080 0.000043 -0.000021 df C 8.575183 16.404689 21.804000 -0.000062 -0.000172 -0.000391 df C 13.193732 6.999625 20.320352 0.000028 0.000079 -0.000110 df C 4.062899 21.810480 18.176506 -0.000162 -0.000193 0.000137 df C 6.448548 26.882566 7.556002 0.000026 0.000011 0.000007 df C 13.899324 17.761373 3.808452 0.000013 -0.000159 -0.000007 df C 15.694097 24.112087 22.224640 0.000344 0.000194 -0.000038 df C 10.742898 29.525468 19.993676 -0.000062 -0.000041 0.000119 df C 21.321203 29.509576 21.922278 0.000113 -0.000027 -0.000316 df C 23.284360 30.198931 5.294739 0.000212 0.000088 -0.000034 df C 13.194571 28.114775 4.137122 -0.000012 0.000119 -0.000038 df C 21.152030 23.560766 3.956888 -0.000081 -0.000001 -0.000120 df C 29.582282 29.698369 8.626936 0.000191 0.000330 -0.000003 df C 28.223079 30.146488 18.770618 0.000286 -0.000131 -0.000015 df C 24.585254 19.453276 23.523353 0.000062 0.000025 -0.000241 df C 31.359567 19.986546 21.117077 0.000598 -0.000884 -0.000150 df C 26.076746 9.993287 22.124353 -0.000358 0.001301 0.000857 df C 27.144597 8.947337 5.619901 -0.000303 -0.000164 -0.000057 df C 30.795659 19.148378 5.634023 -0.000037 0.000134 -0.000197 df C 22.759568 14.788068 4.125661 0.000043 0.000024 0.000011 df C 17.975539 3.952803 7.644815 0.000166 0.000173 0.000025 df C 23.656186 4.301369 18.284536 -0.000019 -0.000455 -0.000083 df C 20.597224 13.954397 23.431557 0.000086 0.000005 0.000385 df H 5.132534 15.569204 4.306027 -0.000083 0.000102 0.000172 df H 8.105278 17.217896 4.241182 0.000041 0.000006 0.000108 df H 5.376641 18.727954 5.552831 0.000332 0.000069 0.000022 df H 12.411263 8.723237 2.746117 0.000016 -0.000033 -0.000008 df H 15.556861 8.141972 3.898742 0.000008 -0.000051 0.000022 df H 14.390215 11.307322 3.730754 -0.000015 -0.000026 -0.000001 df H 10.623468 16.400644 22.101304 0.000016 0.000018 0.000035 df H 7.669558 15.035202 23.071707 0.000007 0.000021 0.000055 df H 7.826332 18.306656 22.159390 -0.000017 0.000007 0.000040 df H 14.650522 5.538882 20.121144 -0.000003 -0.000011 0.000004 df H 11.483032 6.181118 21.161850 0.000043 -0.000004 0.000048 df H 13.899071 8.543773 21.502448 0.000021 -0.000008 0.000014 df H 3.846508 21.938136 20.235125 -0.000008 0.000092 0.000020 df H 4.601852 19.886563 17.631065 0.000016 0.000043 0.000025 df H 2.286414 22.348801 17.252156 0.000030 0.000035 0.000014 df H 4.689774 27.615374 8.375677 -0.000037 0.000024 -0.000012 df H 6.346605 26.976117 5.486941 -0.000037 -0.000021 0.000021 df H 8.065866 27.975430 8.248066 0.000011 -0.000020 0.000003 df H 13.235344 16.604783 5.395135 -0.000035 0.000008 -0.000002 df H 15.710034 17.018492 3.124506 -0.000014 0.000006 0.000023 df H 12.504455 17.757355 2.273594 -0.000014 0.000003 0.000031 df H 16.058795 25.253873 20.531882 -0.000036 -0.000010 0.000007 df H 17.489811 23.404222 22.986563 -0.000044 -0.000015 0.000109 df H 14.714106 25.244714 23.660466 0.000018 -0.000007 -0.000001 df H 11.603427 28.106052 21.228251 -0.000031 -0.000012 -0.000023 df H 8.751312 29.046742 19.673759 -0.000010 0.000020 0.000005 df H 10.898672 31.408575 20.849967 0.000032 -0.000003 0.000042 df H 20.555369 31.095569 23.018620 -0.000004 0.000032 0.000047 df H 23.343889 29.287610 22.319245 -0.000048 0.000046 0.000046 df H 20.337273 27.758413 22.415909 -0.000059 0.000017 0.000031 df H 22.756651 31.917474 4.260955 -0.000046 -0.000022 -0.000009 df H 22.502828 28.539368 4.348026 -0.000029 -0.000006 -0.000025 df H 25.346297 30.035898 5.389170 -0.000065 0.000000 0.000023 df H 11.302846 27.320017 3.833918 -0.000008 -0.000064 0.000032 df H 14.611173 26.658577 3.747524 -0.000029 -0.000038 -0.000009 df H 13.489472 29.750425 2.897573 0.000049 -0.000059 0.000038 df H 21.945341 24.771895 2.471908 0.000041 -0.000021 0.000009 df H 20.246608 24.697298 5.433415 0.000018 -0.000034 -0.000011 df H 19.753991 22.270261 3.133810 0.000078 -0.000030 -0.000024 df H 29.760839 29.851507 6.566556 -0.000075 -0.000045 -0.000002 df H 31.146338 30.712144 9.535797 0.000034 -0.000083 -0.000009 df H 27.772085 30.476528 9.263239 0.000008 -0.000065 -0.000055 df H 26.378035 30.530150 17.912826 -0.000056 -0.000003 0.000032 df H 29.668960 31.376561 17.936508 -0.000003 -0.000027 0.000065 df H 28.144414 30.453808 20.819605 -0.000102 -0.000021 0.000010 df H 23.228895 18.414666 24.694014 -0.000028 -0.000002 0.000123 df H 25.993851 20.349580 24.752290 -0.000156 0.000030 0.000222 df H 25.498497 18.168266 22.177898 0.000056 0.000044 -0.000022 df H 31.854974 21.975299 20.799009 -0.000446 0.000160 0.000163 df H 32.976878 18.976217 21.930852 -0.000003 0.000210 -0.000115 df H 29.735699 19.885963 22.391299 -0.000066 0.000413 -0.000167 df H 24.276090 8.961201 22.088782 0.000148 -0.000473 -0.000015 df H 25.847503 11.766870 23.158752 0.000212 -0.000097 -0.000151 df H 27.534852 8.829182 23.032615 -0.000324 -0.000748 -0.000151 df H 26.039619 7.194421 5.653051 0.000140 -0.000016 0.000069 df H 28.946728 8.637533 4.641901 0.000044 0.000043 -0.000019 df H 26.067943 10.434200 4.671005 0.000138 0.000091 -0.000001 df H 31.226283 21.176621 5.601424 -0.000006 0.000004 0.000027 df H 28.927477 18.819562 4.805536 0.000002 -0.000013 -0.000045 df H 32.241320 18.097273 4.580199 -0.000027 -0.000037 -0.000065 df H 23.992245 14.838998 5.790830 -0.000003 0.000002 0.000020 df H 22.555400 16.704735 3.364783 -0.000005 0.000027 -0.000008 df H 23.547840 13.534288 2.673636 0.000001 0.000029 -0.000002 df H 16.240928 4.857236 8.323632 -0.000011 0.000017 -0.000045 df H 18.117613 2.024671 8.393621 -0.000007 0.000008 -0.000085 df H 17.991417 3.893319 5.572218 -0.000008 -0.000068 -0.000057 df H 25.015734 5.730373 17.653552 0.000047 0.000133 0.000012 df H 24.044858 2.483976 17.366564 -0.000206 -0.000014 0.000010 df H 23.748892 4.075576 20.343854 -0.000021 -0.000024 -0.000008 df H 22.344937 14.286667 22.378591 0.000031 0.000199 -0.000028 df H 20.903734 12.565205 24.940005 -0.000072 0.000011 -0.000096 df H 19.912507 15.736736 24.238788 -0.000088 -0.000094 -0.000053 df binding energy -20.8220258Ha -566.59639eV -13066.279kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2111806Ha Electrostatic = 5.1471529Ha Exchange-correlation = 7.3384639Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4023844Ha ===================== Total DFT-D energy = -18979.0044359Ha Total Energy Binding E Time Iter Ef -18979.004436Ha -20.8220258Ha 73.5m 15 Df binding energy extrapolated to T=0K -20.8220258 Ha -566.59639 eV Evaluating last optimization step: Predicted energy change = -0.878E-04 Ha Actual energy change = -0.145E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.304977 10.410587 9.385564 2 S 7.272237 11.290569 11.375901 3 Au 8.918669 11.077824 4.603803 4 S 7.620047 11.143256 2.523250 5 Au 9.588401 12.801368 6.944040 6 Au 11.594574 14.019266 8.584797 7 Au 7.361324 13.539354 5.352541 8 Au 7.713608 8.213014 6.874281 9 Au 5.585032 9.428343 8.362963 10 Au 8.178709 5.854830 5.350868 11 Au 12.283282 11.808863 7.133509 12 Au 14.067017 10.499659 8.677860 13 Au 11.836937 14.064876 5.715879 14 Au 14.425723 10.434150 5.855010 15 Au 7.210366 11.095059 6.845949 16 S 4.100417 8.223576 9.813950 17 S 16.373953 9.586850 4.735235 18 Au 12.588543 8.665249 7.053345 19 Au 11.081110 10.693092 9.576006 20 S 12.080332 11.617660 11.583438 21 Au 11.651726 10.387792 4.776606 22 S 12.557085 11.446255 2.768529 23 Au 12.484624 6.302818 8.608044 24 S 11.682240 16.146179 4.517615 25 S 11.104755 16.017660 9.816082 26 Au 10.407460 6.753284 6.850646 27 S 14.336059 5.580650 9.968524 28 Au 12.808253 6.184454 5.739818 29 S 14.739052 5.173244 4.717320 30 S 16.234207 9.841762 9.533467 31 Au 8.262496 5.727139 8.173837 32 S 6.544615 4.284705 9.064184 33 S 6.674697 4.708258 3.860349 34 S 7.072376 15.466995 3.928577 35 Au 9.867431 8.119361 9.291725 36 S 9.574686 6.780323 11.291879 37 Au 9.679867 8.356685 4.647630 38 S 10.369901 7.206630 2.603865 39 Au 7.073707 13.472392 8.144731 40 Au 5.546291 9.431609 5.517167 41 S 3.692173 8.278262 4.483098 42 S 6.502751 15.682364 8.935510 43 Au 5.350117 6.272178 9.428732 44 Au 5.196263 6.513018 4.148413 45 Au 8.802112 15.823654 9.398786 46 Au 9.376745 15.790595 4.263163 47 Au 15.238604 7.750115 9.875959 48 Au 15.519654 7.398891 4.687784 49 Au 10.703606 5.199251 3.789648 50 S 11.009986 3.004103 4.585690 51 Au 10.861522 3.070067 6.919053 52 Au 10.384845 4.870399 10.166000 53 S 10.798778 2.744384 9.239667 54 Au 13.984676 12.830650 4.027429 55 S 15.815417 13.941749 5.010697 56 Au 15.444209 13.970151 7.324198 57 Au 13.707161 12.875547 10.456612 58 S 15.459912 14.216806 9.651961 59 Au 5.646140 11.765409 3.647557 60 S 3.546727 12.456272 4.470738 61 Au 3.672895 12.503082 6.808867 62 Au 5.421065 12.004894 10.118847 63 S 3.425827 12.765312 9.120496 64 Au 10.024934 9.889125 7.083498 65 C 3.362317 8.952773 2.804702 66 C 7.340232 4.940342 2.162183 67 C 4.537791 8.680988 11.538180 68 C 6.981822 3.704042 10.753067 69 C 2.149994 11.541609 9.618593 70 C 3.412425 14.225641 3.998464 71 C 7.355206 9.398914 2.015346 72 C 8.304959 12.759567 11.760773 73 C 5.684897 15.624205 10.580198 74 C 11.282695 15.615795 11.600770 75 C 12.321553 15.980586 2.801855 76 C 6.982267 14.877698 2.189271 77 C 11.193172 12.467821 2.093895 78 C 15.654269 15.715700 4.565178 79 C 14.935010 15.952834 9.932983 80 C 13.009956 10.294230 12.448022 81 C 16.594768 10.576425 11.174676 82 C 13.799219 5.288220 11.707704 83 C 14.364302 4.734727 2.973923 84 C 16.296361 10.132885 2.981396 85 C 12.043845 7.825509 2.183206 86 C 9.512245 2.091733 4.045462 87 C 12.518314 2.276187 9.675760 88 C 10.899582 7.384349 12.399446 89 H 2.716020 8.238868 2.278651 90 H 4.289128 9.111318 2.244337 91 H 2.845196 9.910407 2.938432 92 H 6.567757 4.616138 1.453182 93 H 8.232336 4.308546 2.063125 94 H 7.614974 5.983577 1.974230 95 H 5.621697 8.678847 11.695506 96 H 4.058555 7.956286 12.209022 97 H 4.141516 9.687465 11.726244 98 H 7.752723 2.931050 10.647651 99 H 6.076559 3.270907 11.198369 100 H 7.355072 4.521170 11.378605 101 H 2.035485 11.609161 10.707967 102 H 2.435195 10.523516 9.329958 103 H 1.209918 11.826476 9.129448 104 H 2.481722 14.613427 4.432217 105 H 3.358479 14.275146 2.903564 106 H 4.268273 14.803960 4.364688 107 H 7.003842 8.786873 2.854983 108 H 8.313392 9.005798 1.653417 109 H 6.617072 9.396788 1.203134 110 H 8.497948 13.363774 10.865004 111 H 9.255209 12.384981 12.163965 112 H 7.786370 13.358927 12.520580 113 H 6.140269 14.873082 11.233506 114 H 4.630995 15.370874 10.410905 115 H 5.767329 16.620702 11.033327 116 H 10.877433 16.455066 12.180929 117 H 12.353054 15.498336 11.810836 118 H 10.762022 14.689120 11.861988 119 H 12.042301 16.890000 2.254800 120 H 11.907984 15.102383 2.300876 121 H 13.412683 15.894312 2.851826 122 H 5.981209 14.457130 2.028822 123 H 7.731900 14.107111 1.983104 124 H 7.138321 15.743247 1.533330 125 H 11.612974 13.108723 1.308077 126 H 10.714044 13.069247 2.875240 127 H 10.453362 11.784915 1.658341 128 H 15.748758 15.796737 3.474872 129 H 16.481932 16.252167 5.046127 130 H 14.696354 16.127484 4.901895 131 H 13.958655 16.155860 9.479059 132 H 15.700137 16.603761 9.491591 133 H 14.893383 16.115461 11.017260 134 H 12.292202 9.744621 13.067509 135 H 13.755353 10.768534 13.098348 136 H 13.493223 9.614232 11.736038 137 H 16.856926 11.628827 11.006362 138 H 17.450613 10.041782 11.605307 139 H 15.735454 10.523198 11.848965 140 H 12.846354 4.742063 11.688880 141 H 13.677909 6.226759 12.255084 142 H 14.570816 4.672202 12.188335 143 H 13.779573 3.807124 2.991466 144 H 15.317949 4.570786 2.456388 145 H 13.794561 5.521541 2.471789 146 H 16.524237 11.206185 2.964146 147 H 15.307762 9.958883 2.542980 148 H 17.061372 9.576664 2.423737 149 H 12.696149 7.852460 3.064375 150 H 11.935804 8.839765 1.780567 151 H 12.460980 7.162037 1.414827 152 H 8.594329 2.570339 4.404676 153 H 9.587428 1.071410 4.441713 154 H 9.520648 2.060255 2.948691 155 H 13.237756 3.032383 9.341857 156 H 12.723991 1.314463 9.189990 157 H 12.567372 2.156702 10.765504 158 H 11.824432 7.560179 11.842240 159 H 11.061780 6.649220 13.197682 160 H 10.537245 8.327522 12.826614 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.970E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.181031 Norm of Displacement of Cartesian Coordinates: 0.512101 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 166 -18979.0044359 -0.0001445 0.000653 0.138044 Step 166 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.144527E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.652589E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.138044E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601170Ha -20.4187598Ha 1.49E-02 73.6m 1 Ef -18978.594854Ha -20.4124436Ha 1.16E-02 73.6m 2 Ef -18978.602851Ha -20.4204407Ha 2.53E-03 73.6m 3 Ef -18978.602161Ha -20.4197514Ha 1.23E-03 73.7m 4 Ef -18978.602055Ha -20.4196448Ha 8.41E-04 73.7m 5 Ef -18978.602015Ha -20.4196054Ha 5.53E-04 73.7m 6 Ef -18978.602017Ha -20.4196065Ha 9.10E-05 73.7m 7 Ef -18978.602035Ha -20.4196245Ha 4.22E-05 73.7m 8 Ef -18978.602041Ha -20.4196305Ha 2.09E-05 73.8m 9 Ef -18978.602042Ha -20.4196322Ha 1.18E-05 73.8m 10 Ef -18978.602043Ha -20.4196330Ha 6.28E-06 73.8m 11 Ef -18978.602043Ha -20.4196332Ha 2.66E-06 73.8m 12 Ef -18978.602043Ha -20.4196332Ha 1.42E-06 73.8m 13 Ef -18978.602043Ha -20.4196333Ha 8.42E-07 73.9m 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: -0.12136Ha -3.302eV 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 15.699051 19.663882 17.725659 -0.000617 -0.000899 0.000384 df S 13.749858 21.315796 21.499103 -0.000371 0.000314 -0.000486 df Au 16.854579 20.926811 8.700541 0.000271 0.000420 -0.000260 df S 14.401176 21.069750 4.772848 0.000161 0.000036 -0.000268 df Au 18.119718 24.182796 13.120253 -0.000854 -0.000337 -0.000019 df Au 21.915886 26.482020 16.227489 0.001678 0.001956 0.002791 df Au 13.907534 25.578728 10.125456 -0.000068 0.003152 0.000285 df Au 14.569073 15.509629 12.975909 -0.000021 -0.000713 0.000266 df Au 10.552640 17.808727 15.798848 -0.004088 -0.002198 0.000207 df Au 15.444073 11.060086 10.094456 -0.003453 -0.002123 -0.000300 df Au 23.207004 22.311788 13.476382 -0.000818 0.001370 -0.000353 df Au 26.580000 19.838816 16.390296 -0.003163 0.001457 -0.001168 df Au 22.370077 26.578391 10.802965 0.000520 -0.002838 0.000193 df Au 27.265340 19.708396 11.056484 0.003395 -0.001395 0.000489 df Au 13.623789 20.959837 12.934898 0.000161 -0.000434 0.000871 df S 7.747789 15.537702 18.540029 0.000095 0.000319 0.000360 df S 30.937859 18.113294 8.920605 -0.000317 -0.000291 0.000706 df Au 23.787275 16.371725 13.325777 -0.000221 -0.000887 0.000219 df Au 20.952822 20.176186 18.091787 -0.004842 0.003118 0.001443 df S 22.847253 21.914456 21.884258 0.002356 -0.000861 -0.000654 df Au 22.018132 19.629115 9.021488 -0.001034 -0.000209 -0.000659 df S 23.719271 21.635709 5.227025 -0.000148 0.000267 0.000417 df Au 23.585061 11.922026 16.274935 0.002443 -0.001792 0.001097 df S 22.088675 30.516650 8.547264 -0.000258 -0.000794 -0.000364 df S 20.996437 30.249015 18.566048 -0.000666 0.000547 -0.001354 df Au 19.664529 12.751823 12.931987 0.000630 0.001197 0.000753 df S 27.073935 10.594666 18.882292 0.001213 0.000513 -0.001697 df Au 24.201848 11.684743 10.852705 -0.003508 0.001342 -0.000454 df S 27.857739 9.770753 8.937889 0.000178 -0.000385 -0.000612 df S 30.698620 18.608996 17.977836 -0.000581 -0.000381 0.000326 df Au 15.601174 10.814388 15.427717 0.003136 0.002734 -0.000415 df S 12.352201 8.082712 17.103195 0.000194 -0.000427 0.000247 df S 12.610050 8.885839 7.272169 0.000189 -0.000264 0.000289 df S 13.374479 29.230275 7.446122 0.000066 -0.000009 -0.000145 df Au 18.636409 15.318802 17.544705 0.001452 -0.000869 -0.000528 df S 18.041416 12.820116 21.341467 0.000345 -0.000194 0.000989 df Au 18.303860 15.790541 8.776122 0.000230 -0.000548 -0.000029 df S 19.608815 13.615155 4.912295 -0.000325 0.000602 -0.000296 df Au 13.376018 25.443235 15.401933 0.000361 -0.003123 0.000330 df Au 10.483678 17.814644 10.415359 0.003971 0.003047 -0.000400 df S 6.979677 15.649287 8.453015 -0.000677 -0.000220 0.000995 df S 12.296747 29.618786 16.899547 -0.000169 -0.000060 -0.000425 df Au 10.103303 11.845592 17.801728 -0.000121 0.000258 -0.000150 df Au 9.816764 12.298810 7.824500 -0.000034 -0.000203 -0.000303 df Au 16.641051 29.883306 17.776202 -0.000148 -0.000041 0.000104 df Au 17.729386 29.841416 8.075674 -0.000081 0.000340 0.000259 df Au 28.797572 14.677282 18.666756 -0.000033 0.000223 0.000354 df Au 29.327201 13.978602 8.855218 0.000036 0.000730 0.000389 df Au 20.228364 9.824476 7.162676 0.000462 -0.000026 0.000088 df S 20.798786 5.675563 8.672907 -0.000607 -0.000186 -0.000011 df Au 20.520508 5.816109 13.080246 -0.000073 -0.000386 -0.000118 df Au 19.599382 9.220979 19.223989 -0.000616 0.000259 -0.001043 df S 20.405630 5.214066 17.465398 -0.000005 0.000218 0.000353 df Au 26.424215 24.240809 7.608037 0.000130 -0.000004 -0.000337 df S 29.885184 26.334102 9.471169 -0.000259 -0.000161 0.000009 df Au 29.182417 26.395436 13.844260 0.000262 -0.000240 0.000153 df Au 25.908838 24.318883 19.758887 0.001202 -0.001663 -0.000102 df S 29.212885 26.867647 18.244568 -0.000913 0.001265 0.000296 df Au 10.668452 22.236446 6.900843 -0.000053 -0.000004 0.000053 df S 6.698706 23.534172 8.460095 -0.000067 0.000022 0.000196 df Au 6.945326 23.621472 12.879677 -0.000146 -0.000188 0.000241 df Au 10.250616 22.673678 19.130124 -0.000426 -0.000118 -0.000170 df S 6.483197 24.115202 17.247175 0.000512 0.000439 -0.000151 df Au 18.942233 18.680185 13.379620 0.004208 -0.000818 -0.001955 df C 6.380509 16.917238 5.270672 -0.000172 0.000066 -0.001153 df C 13.871685 9.335913 4.066489 0.000060 0.000080 0.000014 df C 8.582738 16.391270 21.797942 -0.000082 -0.000279 -0.000590 df C 13.175741 6.978801 20.293116 0.000012 0.000110 -0.000144 df C 4.069960 21.802867 18.187172 -0.000274 -0.000291 0.000181 df C 6.442647 26.879494 7.571816 -0.000056 0.000116 -0.000029 df C 13.909020 17.774504 3.801953 -0.000027 -0.000275 -0.000057 df C 15.707418 24.085161 22.236597 0.000385 0.000182 0.000038 df C 10.749699 29.512675 20.007387 -0.000192 -0.000015 0.000167 df C 21.333986 29.482555 21.936127 0.000123 0.000059 -0.000416 df C 23.285530 30.206354 5.300426 0.000056 0.000011 -0.000091 df C 13.203690 28.126174 4.155658 0.000046 0.000116 -0.000083 df C 21.144383 23.574721 3.963501 0.000128 -0.000068 -0.000021 df C 29.585616 29.686282 8.625704 0.000160 0.000346 -0.000097 df C 28.207666 30.144151 18.769546 0.000281 -0.000341 -0.000003 df C 24.625433 19.411631 23.490460 -0.000156 0.000253 -0.000262 df C 31.402758 20.014774 21.067448 0.000485 -0.000898 -0.000118 df C 26.040056 10.098312 22.175161 -0.000255 0.000777 0.001243 df C 27.152224 8.914574 5.650478 -0.000206 -0.000262 0.000034 df C 30.758278 19.133053 5.602041 -0.000053 0.000056 -0.000605 df C 22.778304 14.777822 4.129742 0.000029 0.000051 0.000044 df C 17.966397 3.957252 7.652370 0.000411 0.000262 0.000076 df C 23.658433 4.349835 18.300936 0.000226 -0.000349 0.000004 df C 20.521976 13.994518 23.439810 -0.000380 0.000239 -0.000159 df H 5.155017 15.571619 4.277128 -0.000110 0.000100 0.000206 df H 8.139077 17.200560 4.220193 -0.000020 -0.000072 0.000149 df H 5.413236 18.733948 5.511855 0.000328 0.000065 0.000048 df H 12.416179 8.722339 2.722357 0.000007 -0.000047 -0.000009 df H 15.561680 8.147976 3.879336 0.000009 -0.000026 0.000016 df H 14.386072 11.309626 3.717125 -0.000010 -0.000040 0.000011 df H 10.631275 16.375215 22.093459 0.000008 0.000033 0.000061 df H 7.670552 15.024680 23.064191 -0.000010 0.000024 0.000061 df H 7.845763 18.296972 22.158441 0.000003 0.000044 0.000056 df H 14.628055 5.513774 20.092128 -0.000003 -0.000028 0.000013 df H 11.462824 6.164728 21.134546 0.000038 -0.000000 0.000075 df H 13.885898 8.519264 21.477183 0.000024 -0.000000 0.000029 df H 3.853726 21.929657 20.245835 0.000004 0.000084 0.000018 df H 4.608722 19.879114 17.640732 0.000035 0.000020 0.000021 df H 2.293975 22.342422 17.262553 0.000020 0.000029 0.000001 df H 4.683406 27.609415 8.392785 -0.000023 -0.000012 0.000007 df H 6.341457 26.975655 5.502921 0.000003 -0.000022 0.000043 df H 8.059525 27.972016 8.265491 0.000031 -0.000025 -0.000004 df H 13.246048 16.612694 5.385106 -0.000009 0.000020 0.000004 df H 15.722920 17.038248 3.119204 0.000003 0.000001 0.000046 df H 12.516772 17.771929 2.264832 -0.000003 0.000025 0.000020 df H 16.070311 25.234863 20.548888 -0.000024 -0.000001 0.000007 df H 17.503562 23.368892 22.989840 -0.000040 -0.000037 0.000109 df H 14.732821 25.212152 23.680427 0.000004 0.000008 -0.000015 df H 11.607365 28.091840 21.242464 -0.000014 -0.000014 -0.000014 df H 8.757275 29.038324 19.686918 0.000006 0.000029 -0.000004 df H 10.910659 31.395832 20.862483 0.000075 -0.000004 0.000018 df H 20.570300 31.067183 23.036054 -0.000012 0.000041 0.000057 df H 23.356635 29.257680 22.331844 -0.000041 0.000028 0.000039 df H 20.348801 27.731312 22.427419 -0.000058 -0.000012 0.000054 df H 22.752893 31.925337 4.269823 -0.000038 0.000003 -0.000004 df H 22.502187 28.546634 4.356046 0.000001 0.000035 0.000024 df H 25.348177 30.045409 5.387449 -0.000009 0.000007 0.000014 df H 11.308073 27.342494 3.847737 -0.000025 -0.000057 0.000009 df H 14.613112 26.663405 3.764459 -0.000041 -0.000051 0.000001 df H 13.508434 29.763518 2.920974 0.000051 -0.000078 0.000037 df H 21.937348 24.787525 2.479692 0.000041 -0.000032 -0.000002 df H 20.243563 24.709963 5.444053 -0.000021 -0.000004 -0.000008 df H 19.741283 22.290030 3.139615 0.000048 -0.000034 -0.000019 df H 29.764899 29.837989 6.565317 -0.000074 -0.000021 0.000005 df H 31.150699 30.698591 9.534570 0.000033 -0.000081 0.000008 df H 27.776390 30.467109 9.261565 0.000009 -0.000066 -0.000028 df H 26.363543 30.521191 17.906925 -0.000067 0.000040 0.000009 df H 29.651139 31.378773 17.937776 -0.000008 -0.000000 0.000048 df H 28.122747 30.453811 20.817809 -0.000119 -0.000017 -0.000029 df H 23.282169 18.356167 24.660658 0.000000 -0.000014 0.000002 df H 26.038877 20.305041 24.715959 -0.000034 -0.000006 0.000111 df H 25.537852 18.140956 22.130155 0.000064 0.000032 0.000006 df H 31.902096 22.000222 20.735115 -0.000438 0.000166 0.000167 df H 33.021836 19.005136 21.878923 0.000035 0.000215 -0.000057 df H 29.786534 19.927686 22.352274 -0.000006 0.000444 -0.000101 df H 24.247305 9.052713 22.144902 -0.000004 -0.000172 -0.000050 df H 25.785956 11.891056 23.171188 0.000133 0.000138 0.000046 df H 27.503894 8.967226 23.113304 -0.000328 -0.000539 -0.000259 df H 26.056440 7.156270 5.697622 0.000121 0.000013 0.000070 df H 28.954662 8.607583 4.672372 0.000029 0.000055 -0.000003 df H 26.064877 10.388280 4.692677 0.000104 0.000095 0.000010 df H 31.175696 21.163909 5.560614 -0.000047 0.000029 0.000048 df H 28.884294 18.792123 4.792113 0.000023 0.000050 0.000021 df H 32.201359 18.087066 4.540008 -0.000018 -0.000018 -0.000003 df H 24.004333 14.827177 5.799926 0.000014 -0.000024 0.000010 df H 22.580832 16.694351 3.366611 -0.000003 0.000019 -0.000017 df H 23.570995 13.521316 2.682376 0.000023 0.000008 0.000003 df H 16.232587 4.865058 8.329026 -0.000059 0.000009 -0.000072 df H 18.103212 2.028982 8.401924 -0.000047 0.000014 -0.000082 df H 17.982159 3.897174 5.579703 -0.000056 -0.000038 -0.000080 df H 25.009843 5.787322 17.674047 -0.000074 0.000076 0.000070 df H 24.062132 2.534299 17.385329 -0.000222 -0.000046 -0.000034 df H 23.745013 4.126761 20.360727 -0.000037 -0.000004 -0.000031 df H 22.280282 14.311408 22.400441 0.000164 0.000057 0.000029 df H 20.818131 12.628609 24.972550 0.000044 -0.000074 0.000019 df H 19.831595 15.788639 24.216443 -0.000014 -0.000142 0.000089 df binding energy -20.8221843Ha -566.60070eV -13066.379kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2562112Ha Electrostatic = 5.1916362Ha Exchange-correlation = 7.3390193Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4025508Ha ===================== Total DFT-D energy = -18979.0045943Ha Total Energy Binding E Time Iter Ef -18979.004594Ha -20.8221843Ha 74.0m 15 Df binding energy extrapolated to T=0K -20.8221843 Ha -566.60070 eV Evaluating last optimization step: Predicted energy change = -0.970E-04 Ha Actual energy change = -0.158E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.307580 10.405678 9.380015 2 S 7.276111 11.279834 11.376835 3 Au 8.919059 11.073991 4.604128 4 S 7.620774 11.149631 2.525682 5 Au 9.588542 12.796984 6.942939 6 Au 11.597388 14.013681 8.587217 7 Au 7.359550 13.535680 5.358160 8 Au 7.709622 8.207342 6.866555 9 Au 5.584216 9.423973 8.360390 10 Au 8.172652 5.852746 5.341756 11 Au 12.280617 11.806890 7.131394 12 Au 14.065531 10.498249 8.673371 13 Au 11.837735 14.064679 5.716683 14 Au 14.428197 10.429234 5.850839 15 Au 7.209399 11.091468 6.844853 16 S 4.099953 8.222198 9.810961 17 S 16.371610 9.585142 4.720581 18 Au 12.587684 8.663544 7.051697 19 Au 11.087756 10.676778 9.573761 20 S 12.090246 11.596631 11.580650 21 Au 11.651494 10.387280 4.773966 22 S 12.551698 11.449124 2.766022 23 Au 12.480677 6.308865 8.612325 24 S 11.688823 16.148716 4.523018 25 S 11.110836 16.007089 9.824730 26 Au 10.406021 6.747974 6.843313 27 S 14.326909 5.606456 9.992079 28 Au 12.807067 6.183300 5.743004 29 S 14.741681 5.170460 4.729727 30 S 16.245010 9.847456 9.513461 31 Au 8.255785 5.722728 8.163996 32 S 6.536503 4.277187 9.050621 33 S 6.672951 4.702183 3.848266 34 S 7.077470 15.467996 3.940318 35 Au 9.861963 8.106361 9.284258 36 S 9.547106 6.784113 11.293418 37 Au 9.685986 8.355995 4.644124 38 S 10.376538 7.204830 2.599475 39 Au 7.078284 13.463980 8.150352 40 Au 5.547723 9.427103 5.511571 41 S 3.693486 8.281246 4.473143 42 S 6.507158 15.673586 8.942855 43 Au 5.346438 6.268417 9.420269 44 Au 5.194808 6.508250 4.140547 45 Au 8.806065 15.813565 9.406761 46 Au 9.381987 15.791397 4.273462 47 Au 15.239019 7.766883 9.878022 48 Au 15.519286 7.397158 4.685979 49 Au 10.704389 5.198889 3.790325 50 S 11.006244 3.003379 4.589505 51 Au 10.858985 3.077752 6.921768 52 Au 10.371546 4.879532 10.172897 53 S 10.798194 2.759165 9.242291 54 Au 13.983092 12.827684 4.026000 55 S 15.814558 13.935407 5.011927 56 Au 15.442670 13.967863 7.326067 57 Au 13.710367 12.868998 10.455953 58 S 15.458793 14.217747 9.654609 59 Au 5.645502 11.767021 3.651769 60 S 3.544802 12.453747 4.476890 61 Au 3.675308 12.499945 6.815631 62 Au 5.424392 11.998394 10.123226 63 S 3.430760 12.761215 9.126812 64 Au 10.023798 9.885128 7.080190 65 C 3.376420 8.952217 2.789120 66 C 7.340580 4.940353 2.151893 67 C 4.541789 8.673886 11.534974 68 C 6.972302 3.693022 10.738654 69 C 2.153730 11.537580 9.624237 70 C 3.409302 14.224016 4.006833 71 C 7.360336 9.405862 2.011907 72 C 8.312008 12.745318 11.767100 73 C 5.688496 15.617435 10.587453 74 C 11.289459 15.601496 11.608098 75 C 12.322172 15.984514 2.804864 76 C 6.987092 14.883731 2.199079 77 C 11.189126 12.475205 2.097394 78 C 15.656034 15.709304 4.564526 79 C 14.926854 15.951598 9.932416 80 C 13.031218 10.272193 12.430616 81 C 16.617624 10.591362 11.148413 82 C 13.779804 5.343796 11.734590 83 C 14.368338 4.717389 2.990104 84 C 16.276580 10.124776 2.964472 85 C 12.053759 7.820087 2.185365 86 C 9.507408 2.094088 4.049460 87 C 12.519504 2.301834 9.684438 88 C 10.859762 7.405580 12.403813 89 H 2.727918 8.240146 2.263358 90 H 4.307014 9.102144 2.233230 91 H 2.864561 9.913579 2.916748 92 H 6.570359 4.615663 1.440609 93 H 8.234887 4.311723 2.052856 94 H 7.612782 5.984796 1.967018 95 H 5.625828 8.665391 11.691355 96 H 4.059081 7.950718 12.205044 97 H 4.151799 9.682341 11.725742 98 H 7.740833 2.917764 10.632296 99 H 6.065865 3.262234 11.183920 100 H 7.348101 4.508200 11.365236 101 H 2.039304 11.604675 10.713634 102 H 2.438830 10.519574 9.335074 103 H 1.213919 11.823101 9.134949 104 H 2.478352 14.610273 4.441270 105 H 3.355755 14.274902 2.912020 106 H 4.264917 14.802154 4.373909 107 H 7.009507 8.791059 2.849675 108 H 8.320211 9.016252 1.650612 109 H 6.623590 9.404500 1.198497 110 H 8.504042 13.353714 10.874003 111 H 9.262486 12.366285 12.165700 112 H 7.796273 13.341696 12.531142 113 H 6.142353 14.865561 11.241028 114 H 4.634150 15.366419 10.417868 115 H 5.773672 16.613959 11.039950 116 H 10.885334 16.440045 12.190155 117 H 12.359799 15.482497 11.817503 118 H 10.768122 14.674778 11.868079 119 H 12.040312 16.894161 2.259493 120 H 11.907644 15.106228 2.305120 121 H 13.413677 15.899346 2.850915 122 H 5.983974 14.469024 2.036135 123 H 7.732926 14.109666 1.992066 124 H 7.148356 15.750176 1.545713 125 H 11.608745 13.116993 1.312197 126 H 10.712432 13.075949 2.880869 127 H 10.446637 11.795376 1.661413 128 H 15.750906 15.789584 3.474216 129 H 16.484240 16.244995 5.045477 130 H 14.698633 16.122500 4.901009 131 H 13.950986 16.151119 9.475936 132 H 15.690707 16.604931 9.492263 133 H 14.881917 16.115463 11.016310 134 H 12.320393 9.713665 13.049858 135 H 13.779181 10.744965 13.079122 136 H 13.514049 9.599780 11.710774 137 H 16.881862 11.642016 10.972550 138 H 17.474403 10.057085 11.577828 139 H 15.762355 10.545277 11.828314 140 H 12.831121 4.790490 11.718577 141 H 13.645340 6.292476 12.261664 142 H 14.554434 4.745252 12.231034 143 H 13.788474 3.786935 3.015052 144 H 15.322147 4.554937 2.472513 145 H 13.792939 5.497241 2.483258 146 H 16.497468 11.199458 2.942550 147 H 15.284910 9.944363 2.535877 148 H 17.040225 9.571263 2.402469 149 H 12.702546 7.846204 3.069189 150 H 11.949262 8.834270 1.781534 151 H 12.473233 7.155172 1.419452 152 H 8.589915 2.574478 4.407531 153 H 9.579807 1.073691 4.446107 154 H 9.515749 2.062295 2.952652 155 H 13.234639 3.062519 9.352703 156 H 12.733132 1.341093 9.199920 157 H 12.565320 2.183788 10.774433 158 H 11.790218 7.573271 11.853803 159 H 11.016480 6.682772 13.214904 160 H 10.494428 8.354988 12.814790 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.847E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.172260 Norm of Displacement of Cartesian Coordinates: 0.458048 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 167 -18979.0045943 -0.0001584 0.000665 0.129638 Step 167 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.158431E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.664901E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.129638E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601342Ha -20.4189324Ha 1.49E-02 74.0m 1 Ef -18978.594860Ha -20.4124504Ha 1.16E-02 74.1m 2 Ef -18978.602868Ha -20.4204580Ha 2.53E-03 74.1m 3 Ef -18978.602176Ha -20.4197656Ha 1.23E-03 74.1m 4 Ef -18978.602069Ha -20.4196594Ha 8.42E-04 74.1m 5 Ef -18978.602030Ha -20.4196201Ha 5.60E-04 74.1m 6 Ef -18978.602030Ha -20.4196202Ha 9.07E-05 74.2m 7 Ef -18978.602049Ha -20.4196387Ha 4.08E-05 74.2m 8 Ef -18978.602054Ha -20.4196438Ha 1.96E-05 74.2m 9 Ef -18978.602055Ha -20.4196453Ha 1.12E-05 74.2m 10 Ef -18978.602056Ha -20.4196460Ha 6.54E-06 74.2m 11 Ef -18978.602057Ha -20.4196467Ha 2.62E-06 74.3m 12 Ef -18978.602057Ha -20.4196470Ha 1.27E-06 74.3m 13 Ef -18978.602057Ha -20.4196472Ha 7.79E-07 74.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17083Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.12142Ha -3.304eV 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 15.703441 19.658099 17.716089 -0.000668 -0.001023 0.000047 df S 13.757136 21.300607 21.500590 -0.000468 0.000517 -0.000325 df Au 16.853572 20.919222 8.701289 0.000258 0.000303 -0.000238 df S 14.401368 21.081207 4.777471 0.000175 0.000053 -0.000156 df Au 18.118999 24.175571 13.117478 -0.001079 -0.000519 -0.000157 df Au 21.918824 26.471999 16.231649 0.001792 0.002008 0.002923 df Au 13.903510 25.574179 10.133583 -0.000104 0.003066 0.000403 df Au 14.560650 15.500713 12.963108 -0.000300 -0.000837 0.000169 df Au 10.551661 17.801488 15.795152 -0.004228 -0.002270 0.000452 df Au 15.431997 11.055618 10.080686 -0.003571 -0.002137 -0.000271 df Au 23.201288 22.307572 13.472329 -0.001029 0.001533 -0.000290 df Au 26.576235 19.834837 16.382921 -0.003590 0.001515 -0.001048 df Au 22.370422 26.578537 10.805137 0.000536 -0.002835 0.000100 df Au 27.270037 19.698432 11.048356 0.003722 -0.001420 0.000417 df Au 13.620781 20.954230 12.931819 0.000350 -0.000117 0.000933 df S 7.748815 15.534898 18.537493 0.000088 0.000556 0.000229 df S 30.935991 18.109802 8.894165 -0.000317 -0.000378 0.000620 df Au 23.784539 16.368153 13.323234 -0.000179 -0.001232 0.000308 df Au 20.961870 20.146512 18.088119 -0.004693 0.003184 0.001658 df S 22.861136 21.876955 21.880331 0.002092 -0.000938 -0.000599 df Au 22.018849 19.627526 9.017250 -0.001219 -0.000214 -0.000648 df S 23.713097 21.639120 5.222852 -0.000112 0.000269 0.000428 df Au 23.576461 11.932469 16.283383 0.002704 -0.001720 0.000839 df S 22.102601 30.523936 8.559559 -0.000009 -0.000712 -0.000292 df S 21.006513 30.231513 18.580585 -0.000299 0.000403 -0.001350 df Au 19.660239 12.742096 12.919823 0.001021 0.001316 0.000438 df S 27.055927 10.638914 18.923823 0.001434 0.000799 -0.001495 df Au 24.198691 11.681019 10.859838 -0.003906 0.001559 -0.000402 df S 27.862398 9.766505 8.962852 0.000127 -0.000324 -0.000520 df S 30.717871 18.619585 17.939940 -0.000436 -0.000842 0.000316 df Au 15.588505 10.807463 15.412310 0.003055 0.002818 -0.000477 df S 12.338086 8.069854 17.081378 0.000252 -0.000634 0.000239 df S 12.607179 8.875972 7.250667 0.000224 -0.000492 0.000182 df S 13.384877 29.234722 7.466281 0.000039 -0.000035 -0.000060 df Au 18.622980 15.298439 17.533098 0.001611 -0.001144 -0.000354 df S 17.988008 12.825542 21.341608 0.000512 -0.000393 0.000875 df Au 18.312580 15.788695 8.770858 0.000432 -0.000300 0.000239 df S 19.617700 13.609053 4.906318 -0.000346 0.000503 -0.000489 df Au 13.383000 25.429813 15.409458 0.000455 -0.003301 0.000109 df Au 10.484653 17.807456 10.405761 0.003881 0.002830 -0.000581 df S 6.983169 15.652779 8.436094 -0.000817 0.000236 0.001317 df S 12.305433 29.605180 16.911018 -0.000139 -0.000092 -0.000328 df Au 10.096796 11.837800 17.789612 -0.000114 0.000318 -0.000099 df Au 9.815830 12.291493 7.809029 0.000131 -0.000454 -0.000363 df Au 16.648661 29.869538 17.787073 -0.000439 -0.000020 0.000006 df Au 17.740698 29.846700 8.092112 -0.000130 0.000325 0.000190 df Au 28.799670 14.704818 18.664013 -0.000070 0.000129 0.000292 df Au 29.325992 13.975215 8.851808 0.000012 0.000778 0.000354 df Au 20.229142 9.821470 7.164368 0.000476 0.000064 0.000104 df S 20.794588 5.673927 8.683032 -0.000565 -0.000343 0.000238 df Au 20.516062 5.834006 13.088241 -0.000168 -0.000265 -0.000123 df Au 19.571812 9.233619 19.237674 -0.000721 0.000335 -0.000787 df S 20.405441 5.237236 17.472249 -0.000041 0.000377 0.000047 df Au 26.422391 24.235975 7.606260 0.000041 -0.000010 -0.000391 df S 29.885596 26.323392 9.471730 -0.000172 -0.000179 -0.000052 df Au 29.175887 26.388091 13.844118 0.000107 -0.000165 0.000095 df Au 25.911018 24.305834 19.757698 0.001356 -0.001459 -0.000219 df S 29.207682 26.865571 18.245140 -0.000813 0.001201 0.000404 df Au 10.666331 22.239956 6.906769 -0.000025 0.000040 0.000144 df S 6.694381 23.531044 8.467194 -0.000173 -0.000027 0.000070 df Au 6.948887 23.616572 12.887835 -0.000111 -0.000147 0.000407 df Au 10.257434 22.663500 19.136340 -0.000530 -0.000079 -0.000217 df S 6.491935 24.107409 17.255469 0.000686 0.000374 -0.000161 df Au 18.938793 18.673554 13.373927 0.004239 -0.000620 -0.002023 df C 6.398088 16.917627 5.249162 0.000093 0.000192 -0.001194 df C 13.874126 9.336121 4.048703 0.000017 0.000061 0.000031 df C 8.594437 16.380772 21.794963 -0.000081 -0.000265 -0.000541 df C 13.157481 6.957303 20.269564 0.000003 0.000104 -0.000104 df C 4.077541 21.796009 18.195199 -0.000278 -0.000269 0.000164 df C 6.436170 26.877736 7.583356 -0.000124 0.000159 -0.000041 df C 13.917035 17.787825 3.795476 -0.000065 -0.000269 -0.000071 df C 15.717533 24.065881 22.243268 0.000285 0.000092 0.000120 df C 10.758792 29.501898 20.019035 -0.000241 0.000025 0.000160 df C 21.341474 29.457365 21.949202 0.000067 0.000128 -0.000344 df C 23.289772 30.215964 5.308993 -0.000106 -0.000052 -0.000096 df C 13.209785 28.140735 4.172362 0.000087 0.000051 -0.000102 df C 21.139963 23.587841 3.972545 0.000293 -0.000117 0.000091 df C 29.589216 29.675350 8.625465 0.000068 0.000211 -0.000138 df C 28.189605 30.139493 18.761728 0.000164 -0.000431 0.000028 df C 24.656956 19.369295 23.459756 -0.000324 0.000365 -0.000156 df C 31.442837 20.041109 21.018980 0.000194 -0.000445 -0.000081 df C 26.016266 10.190309 22.221762 0.000096 -0.000100 0.001338 df C 27.161557 8.889035 5.680463 -0.000004 -0.000207 0.000116 df C 30.732906 19.121740 5.574106 -0.000016 -0.000030 -0.000786 df C 22.792393 14.765862 4.134472 0.000010 0.000049 0.000069 df C 17.959457 3.959558 7.663779 0.000482 0.000256 0.000063 df C 23.661545 4.395513 18.317748 0.000344 -0.000143 0.000091 df C 20.450806 14.020478 23.446294 -0.000659 0.000271 -0.000700 df H 5.172744 15.572452 4.254440 -0.000129 0.000078 0.000173 df H 8.159663 17.194026 4.202312 -0.000087 -0.000158 0.000088 df H 5.432202 18.736319 5.483187 0.000226 0.000080 0.000047 df H 12.422818 8.722763 2.699919 0.000010 -0.000038 -0.000003 df H 15.567582 8.153085 3.862149 0.000020 0.000008 0.000005 df H 14.385193 11.311738 3.704999 0.000004 -0.000037 0.000018 df H 10.643514 16.353632 22.086003 0.000001 0.000041 0.000060 df H 7.677598 15.017046 23.060922 -0.000017 0.000019 0.000042 df H 7.868384 18.289881 22.159142 0.000027 0.000056 0.000049 df H 14.606036 5.488786 20.066511 0.000003 -0.000035 0.000017 df H 11.441704 6.146538 21.108387 0.000025 0.000013 0.000064 df H 13.871078 8.493551 21.457002 0.000027 0.000007 0.000026 df H 3.862142 21.921891 20.254022 0.000010 0.000061 0.000020 df H 4.615299 19.872083 17.648190 0.000039 -0.000001 0.000032 df H 2.301404 22.336480 17.271367 0.000009 0.000016 -0.000000 df H 4.676357 27.604622 8.405487 0.000001 -0.000050 0.000028 df H 6.335760 26.976806 5.514584 0.000036 -0.000022 0.000048 df H 8.052188 27.970283 8.279020 0.000037 -0.000024 -0.000005 df H 13.255001 16.620426 5.374821 0.000017 0.000019 0.000017 df H 15.733882 17.057829 3.113623 0.000022 -0.000009 0.000057 df H 12.527455 17.786490 2.256042 0.000018 0.000030 0.000003 df H 16.076731 25.221307 20.558676 0.000003 -0.000004 -0.000010 df H 17.515804 23.344909 22.987050 -0.000021 -0.000043 0.000069 df H 14.748252 25.188471 23.693973 -0.000011 0.000032 -0.000040 df H 11.615025 28.080404 21.254466 0.000001 -0.000021 -0.000007 df H 8.765744 29.030208 19.698918 0.000017 0.000036 -0.000014 df H 10.923050 31.385210 20.872996 0.000097 -0.000013 -0.000005 df H 20.579883 31.041067 23.051781 -0.000011 0.000035 0.000038 df H 23.363745 29.228149 22.344875 -0.000016 0.000000 0.000014 df H 20.353596 27.706523 22.436387 -0.000035 -0.000029 0.000055 df H 22.754298 31.935944 4.281453 -0.000018 0.000026 0.000004 df H 22.503794 28.556840 4.366084 0.000023 0.000054 0.000055 df H 25.352898 30.055368 5.389373 0.000035 0.000018 0.000001 df H 11.310061 27.368158 3.861926 -0.000041 -0.000020 -0.000016 df H 14.611995 26.672060 3.777345 -0.000046 -0.000050 0.000015 df H 13.522031 29.780268 2.942468 0.000034 -0.000068 0.000021 df H 21.931789 24.803347 2.490268 0.000029 -0.000025 -0.000022 df H 20.245353 24.721106 5.458527 -0.000045 0.000024 -0.000012 df H 19.730598 22.310275 3.147979 0.000002 -0.000011 -0.000014 df H 29.770777 29.827211 6.565284 -0.000032 -0.000001 0.000009 df H 31.154199 30.687116 9.535380 0.000030 -0.000046 0.000014 df H 27.780506 30.458159 9.260516 0.000015 -0.000033 0.000011 df H 26.346029 30.508591 17.894795 -0.000058 0.000069 -0.000040 df H 29.630189 31.377396 17.929515 -0.000009 0.000035 0.000026 df H 28.100545 30.453881 20.809005 -0.000104 0.000001 -0.000049 df H 23.324913 18.299879 24.629653 0.000031 -0.000036 -0.000120 df H 26.076930 20.258207 24.680861 0.000080 -0.000033 -0.000030 df H 25.565610 18.111052 22.084812 0.000055 0.000005 0.000018 df H 31.949546 22.022276 20.673125 -0.000230 0.000122 0.000087 df H 33.062830 19.029124 21.826623 0.000078 0.000150 -0.000005 df H 29.834444 19.962839 22.314229 0.000045 0.000240 0.000013 df H 24.231968 9.130792 22.204153 -0.000206 0.000277 -0.000066 df H 25.739336 11.998738 23.183146 -0.000056 0.000243 0.000063 df H 27.492426 9.096864 23.183287 -0.000235 -0.000148 -0.000283 df H 26.073150 7.126304 5.737063 0.000052 0.000043 0.000037 df H 28.964708 8.584809 4.703070 0.000009 0.000049 0.000012 df H 26.064898 10.351146 4.715019 0.000031 0.000052 0.000009 df H 31.140581 21.154453 5.526629 -0.000063 0.000041 0.000050 df H 28.855081 18.771992 4.777236 0.000024 0.000091 0.000086 df H 32.174660 18.080298 4.506173 0.000000 0.000016 0.000062 df H 24.012453 14.814529 5.809100 0.000030 -0.000033 0.000008 df H 22.600651 16.682129 3.369151 0.000004 0.000005 -0.000011 df H 23.589058 13.506841 2.691421 0.000034 -0.000009 0.000012 df H 16.226699 4.871527 8.337686 -0.000098 0.000002 -0.000091 df H 18.091299 2.031801 8.415694 -0.000086 0.000013 -0.000069 df H 17.975966 3.897999 5.591152 -0.000077 0.000013 -0.000086 df H 25.004395 5.841737 17.695035 -0.000184 -0.000043 0.000088 df H 24.082600 2.582811 17.403687 -0.000168 -0.000071 -0.000078 df H 23.742219 4.173469 20.377808 -0.000077 -0.000014 -0.000050 df H 22.218621 14.319030 22.418872 0.000186 -0.000143 0.000107 df H 20.733081 12.674335 24.999715 0.000133 -0.000110 0.000148 df H 19.760207 15.827003 24.194589 0.000023 -0.000112 0.000201 df binding energy -20.8223193Ha -566.60438eV -13066.464kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2886148Ha Electrostatic = 5.2233378Ha Exchange-correlation = 7.3397074Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4026721Ha ===================== Total DFT-D energy = -18979.0047294Ha Total Energy Binding E Time Iter Ef -18979.004729Ha -20.8223193Ha 74.4m 15 Df binding energy extrapolated to T=0K -20.8223193 Ha -566.60438 eV Evaluating last optimization step: Predicted energy change = -0.847E-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 8.309903 10.402618 9.374951 2 S 7.279963 11.271796 11.377622 3 Au 8.918526 11.069976 4.604524 4 S 7.620876 11.155694 2.528129 5 Au 9.588161 12.793161 6.941471 6 Au 11.598942 14.008379 8.589419 7 Au 7.357421 13.533273 5.362461 8 Au 7.705164 8.202624 6.859781 9 Au 5.583698 9.420142 8.358435 10 Au 8.166261 5.850381 5.334470 11 Au 12.277593 11.804659 7.129249 12 Au 14.063538 10.496144 8.669469 13 Au 11.837917 14.064756 5.717832 14 Au 14.430682 10.423961 5.846538 15 Au 7.207807 11.088501 6.843224 16 S 4.100496 8.220714 9.809619 17 S 16.370622 9.583295 4.706590 18 Au 12.586236 8.661653 7.050352 19 Au 11.092544 10.661075 9.571820 20 S 12.097592 11.576786 11.578572 21 Au 11.651873 10.386439 4.771723 22 S 12.548431 11.450929 2.763814 23 Au 12.476126 6.314391 8.616795 24 S 11.696193 16.152571 4.529524 25 S 11.116168 15.997827 9.832422 26 Au 10.403750 6.742827 6.836876 27 S 14.317380 5.629871 10.014056 28 Au 12.805396 6.181329 5.746779 29 S 14.744146 5.168212 4.742937 30 S 16.255197 9.853060 9.493408 31 Au 8.249081 5.719063 8.155843 32 S 6.529034 4.270383 9.039076 33 S 6.671432 4.696962 3.836888 34 S 7.082972 15.470349 3.950986 35 Au 9.854857 8.095585 9.278116 36 S 9.518844 6.786984 11.293493 37 Au 9.690600 8.355017 4.641338 38 S 10.381240 7.201601 2.596312 39 Au 7.081978 13.456877 8.154334 40 Au 5.548240 9.423300 5.506491 41 S 3.695334 8.283094 4.464188 42 S 6.511755 15.666387 8.948925 43 Au 5.342994 6.264294 9.413857 44 Au 5.194314 6.504378 4.132360 45 Au 8.810092 15.806279 9.412514 46 Au 9.387973 15.794194 4.282162 47 Au 15.240129 7.781455 9.876571 48 Au 15.518646 7.395365 4.684175 49 Au 10.704801 5.197298 3.791220 50 S 11.004022 3.002513 4.594863 51 Au 10.856633 3.087223 6.925999 52 Au 10.356957 4.886221 10.180139 53 S 10.798095 2.771426 9.245916 54 Au 13.982127 12.825126 4.025059 55 S 15.814776 13.929739 5.012224 56 Au 15.439214 13.963976 7.325992 57 Au 13.711520 12.862094 10.455323 58 S 15.456040 14.216648 9.654912 59 Au 5.644379 11.768878 3.654905 60 S 3.542514 12.452092 4.480646 61 Au 3.677193 12.497352 6.819949 62 Au 5.428000 11.993007 10.126515 63 S 3.435384 12.757091 9.131201 64 Au 10.021977 9.881619 7.077178 65 C 3.385722 8.952422 2.777737 66 C 7.341871 4.940462 2.142482 67 C 4.547980 8.668331 11.533398 68 C 6.962639 3.681646 10.726192 69 C 2.157742 11.533951 9.628485 70 C 3.405874 14.223085 4.012939 71 C 7.364578 9.412912 2.008479 72 C 8.317360 12.735116 11.770631 73 C 5.693308 15.611732 10.593617 74 C 11.293422 15.588166 11.615017 75 C 12.324417 15.989600 2.809398 76 C 6.990317 14.891436 2.207919 77 C 11.186787 12.482148 2.102181 78 C 15.657939 15.703519 4.564400 79 C 14.917296 15.949133 9.928279 80 C 13.047899 10.249790 12.414368 81 C 16.638833 10.605298 11.122765 82 C 13.767215 5.392479 11.759250 83 C 14.373277 4.703875 3.005971 84 C 16.263154 10.118789 2.949690 85 C 12.061215 7.813758 2.187868 86 C 9.503735 2.095308 4.055497 87 C 12.521151 2.326005 9.693335 88 C 10.822100 7.419318 12.407245 89 H 2.737299 8.240587 2.251353 90 H 4.317908 9.098687 2.223768 91 H 2.874597 9.914833 2.901578 92 H 6.573872 4.615887 1.428735 93 H 8.238010 4.314427 2.043761 94 H 7.612316 5.985914 1.960601 95 H 5.632305 8.653970 11.687410 96 H 4.062810 7.946678 12.203314 97 H 4.163769 9.678588 11.726113 98 H 7.729182 2.904541 10.618740 99 H 6.054689 3.252608 11.170077 100 H 7.340258 4.494594 11.354556 101 H 2.043758 11.600565 10.717967 102 H 2.442311 10.515853 9.339020 103 H 1.217851 11.819956 9.139614 104 H 2.474622 14.607737 4.447992 105 H 3.352740 14.275511 2.918192 106 H 4.261035 14.801236 4.381069 107 H 7.014244 8.795151 2.844233 108 H 8.326012 9.026614 1.647659 109 H 6.629244 9.412205 1.193846 110 H 8.507440 13.346541 10.879183 111 H 9.268964 12.353594 12.164223 112 H 7.804439 13.329165 12.538311 113 H 6.146407 14.859510 11.247379 114 H 4.638632 15.362124 10.424218 115 H 5.780229 16.608338 11.045514 116 H 10.890405 16.426225 12.198477 117 H 12.363562 15.466871 11.824399 118 H 10.770659 14.661661 11.872825 119 H 12.041056 16.899774 2.265648 120 H 11.908495 15.111629 2.310432 121 H 13.416176 15.904616 2.851934 122 H 5.985026 14.482606 2.043643 123 H 7.732335 14.114246 1.998885 124 H 7.155551 15.759039 1.557087 125 H 11.605803 13.125366 1.317793 126 H 10.713380 13.081846 2.888528 127 H 10.440983 11.806089 1.665839 128 H 15.754017 15.783880 3.474199 129 H 16.486092 16.238923 5.045906 130 H 14.700811 16.117764 4.900454 131 H 13.941718 16.144451 9.469518 132 H 15.679621 16.604203 9.487891 133 H 14.870168 16.115500 11.011651 134 H 12.343013 9.683879 13.033451 135 H 13.799317 10.720181 13.060549 136 H 13.528738 9.583956 11.686779 137 H 16.906972 11.653686 10.939746 138 H 17.496096 10.069779 11.550151 139 H 15.787708 10.563879 11.808182 140 H 12.823005 4.831807 11.749932 141 H 13.620670 6.349459 12.267992 142 H 14.548365 4.813853 12.268067 143 H 13.797317 3.771078 3.035923 144 H 15.327463 4.542885 2.488758 145 H 13.792950 5.477590 2.495080 146 H 16.478886 11.194454 2.924566 147 H 15.269451 9.933710 2.528004 148 H 17.026097 9.567682 2.384564 149 H 12.706843 7.839511 3.074043 150 H 11.959749 8.827803 1.782878 151 H 12.482792 7.147513 1.424239 152 H 8.586799 2.577901 4.412114 153 H 9.573503 1.075183 4.453394 154 H 9.512471 2.062732 2.958710 155 H 13.231756 3.091314 9.363809 156 H 12.743963 1.366765 9.209634 157 H 12.563841 2.208505 10.783472 158 H 11.757588 7.577304 11.863556 159 H 10.971474 6.706969 13.229279 160 H 10.456651 8.375289 12.803225 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.859E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.140381 Norm of Displacement of Cartesian Coordinates: 0.318132 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 168 -18979.0047294 -0.0001351 0.000779 0.092192 Step 168 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.135050E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.778879E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.921923E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601752Ha -20.4193424Ha 1.49E-02 74.5m 1 Ef -18978.594956Ha -20.4125457Ha 1.16E-02 74.5m 2 Ef -18978.602977Ha -20.4205667Ha 2.53E-03 74.5m 3 Ef -18978.602278Ha -20.4198680Ha 1.23E-03 74.5m 4 Ef -18978.602172Ha -20.4197623Ha 8.47E-04 74.6m 5 Ef -18978.602133Ha -20.4197230Ha 5.73E-04 74.6m 6 Ef -18978.602131Ha -20.4197209Ha 9.02E-05 74.6m 7 Ef -18978.602150Ha -20.4197400Ha 3.96E-05 74.6m 8 Ef -18978.602154Ha -20.4197442Ha 1.83E-05 74.6m 9 Ef -18978.602156Ha -20.4197455Ha 1.09E-05 74.7m 10 Ef -18978.602157Ha -20.4197465Ha 6.56E-06 74.7m 11 Ef -18978.602158Ha -20.4197477Ha 2.36E-06 74.7m 12 Ef -18978.602158Ha -20.4197483Ha 9.96E-07 74.7m 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: -0.12142Ha -3.304eV 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 15.705499 19.659281 17.709342 -0.000520 -0.001214 -0.000172 df S 13.762892 21.297549 21.501958 -0.000508 0.000727 -0.000203 df Au 16.849976 20.912178 8.702040 0.000114 0.000192 -0.000208 df S 14.400220 21.091056 4.781172 0.000110 0.000005 -0.000010 df Au 18.116242 24.171318 13.113740 -0.001200 -0.000635 -0.000220 df Au 21.916652 26.464509 16.234453 0.001828 0.002064 0.003006 df Au 13.898330 25.573661 10.135744 -0.000200 0.003098 0.000420 df Au 14.551508 15.496215 12.955197 -0.000557 -0.000798 0.000131 df Au 10.551555 17.797115 15.794250 -0.004257 -0.002327 0.000623 df Au 15.419404 11.050595 10.074357 -0.003675 -0.002178 -0.000195 df Au 23.194802 22.303604 13.468516 -0.001207 0.001578 -0.000348 df Au 26.570805 19.829858 16.378272 -0.003868 0.001510 -0.000838 df Au 22.368529 26.579365 10.807288 0.000512 -0.002898 0.000067 df Au 27.272802 19.690516 11.041588 0.003887 -0.001396 0.000371 df Au 13.615786 20.951560 12.927475 0.000497 0.000074 0.000909 df S 7.752926 15.533645 18.541455 0.000038 0.000613 -0.000019 df S 30.937537 18.108341 8.875220 -0.000190 -0.000360 0.000222 df Au 23.779893 16.365210 13.321648 -0.000141 -0.001479 0.000396 df Au 20.965035 20.124567 18.085573 -0.004748 0.003128 0.001776 df S 22.866655 21.848537 21.879149 0.001820 -0.000919 -0.000560 df Au 22.019758 19.625526 9.014798 -0.001215 -0.000154 -0.000563 df S 23.710146 21.640819 5.220106 0.000063 0.000197 0.000388 df Au 23.567545 11.940050 16.289999 0.002956 -0.001648 0.000543 df S 22.116799 30.533571 8.572123 0.000268 -0.000526 -0.000216 df S 21.013015 30.220790 18.589748 -0.000135 0.000334 -0.001436 df Au 19.653675 12.734718 12.911806 0.001221 0.001339 0.000071 df S 27.040321 10.668710 18.952762 0.001305 0.000982 -0.000694 df Au 24.193984 11.676315 10.867491 -0.004111 0.001654 -0.000409 df S 27.865639 9.765950 8.986258 0.000088 -0.000208 -0.000288 df S 30.731467 18.628012 17.908935 -0.000209 -0.001041 0.000323 df Au 15.577016 10.803599 15.403640 0.002975 0.002861 -0.000535 df S 12.326553 8.061005 17.067918 0.000281 -0.000642 0.000237 df S 12.605337 8.868332 7.233649 0.000177 -0.000557 0.000112 df S 13.395458 29.241996 7.479441 -0.000022 -0.000093 -0.000012 df Au 18.606317 15.288396 17.527441 0.001620 -0.001114 -0.000086 df S 17.946822 12.826416 21.338796 0.000531 -0.000402 0.000681 df Au 18.315080 15.786903 8.768754 0.000523 -0.000118 0.000485 df S 19.619541 13.600267 4.905085 -0.000339 0.000322 -0.000612 df Au 13.385574 25.422203 15.410546 0.000530 -0.003493 -0.000105 df Au 10.481912 17.803503 10.399315 0.003748 0.002594 -0.000766 df S 6.987391 15.652101 8.425197 -0.000746 0.000597 0.001220 df S 12.312788 29.598099 16.916808 -0.000084 -0.000108 -0.000144 df Au 10.091836 11.831317 17.785358 -0.000098 0.000269 -0.000087 df Au 9.817147 12.285933 7.795930 0.000252 -0.000608 -0.000355 df Au 16.654687 29.864517 17.790829 -0.000603 0.000037 -0.000087 df Au 17.752437 29.855515 8.103065 -0.000146 0.000342 0.000102 df Au 28.802628 14.721407 18.652794 -0.000046 -0.000030 0.000030 df Au 29.324289 13.974087 8.850153 -0.000108 0.000605 0.000296 df Au 20.228493 9.815317 7.166366 0.000452 0.000133 0.000054 df S 20.794727 5.670460 8.692778 -0.000347 -0.000389 0.000446 df Au 20.514346 5.849281 13.096362 -0.000266 -0.000063 -0.000085 df Au 19.551228 9.238564 19.248259 -0.000738 0.000377 -0.000547 df S 20.407926 5.249920 17.478671 0.000050 0.000392 -0.000164 df Au 26.420717 24.233551 7.605685 -0.000075 0.000054 -0.000356 df S 29.887376 26.316623 9.469567 -0.000032 -0.000116 -0.000088 df Au 29.167237 26.379268 13.839687 -0.000098 -0.000094 -0.000004 df Au 25.907964 24.293878 19.755981 0.001444 -0.001262 -0.000322 df S 29.200348 26.858609 18.240806 -0.000601 0.000973 0.000372 df Au 10.662915 22.243940 6.908357 0.000017 0.000087 0.000195 df S 6.689231 23.530175 8.467145 -0.000210 -0.000051 -0.000091 df Au 6.950275 23.613569 12.888675 -0.000065 -0.000096 0.000446 df Au 10.263063 22.659401 19.139154 -0.000472 -0.000049 -0.000182 df S 6.497662 24.101058 17.257395 0.000650 0.000217 -0.000093 df Au 18.933334 18.669799 13.369842 0.004219 -0.000467 -0.002048 df C 6.402790 16.917908 5.240714 0.000351 0.000251 -0.000695 df C 13.878875 9.336301 4.035580 -0.000032 0.000004 0.000035 df C 8.612276 16.375983 21.797895 -0.000051 -0.000151 -0.000253 df C 13.142434 6.938435 20.253862 -0.000003 0.000061 -0.000006 df C 4.084042 21.790827 18.198270 -0.000175 -0.000133 0.000094 df C 6.430335 26.877807 7.587244 -0.000144 0.000128 -0.000021 df C 13.921935 17.800256 3.788968 -0.000077 -0.000147 -0.000045 df C 15.722697 24.062188 22.242816 0.000074 -0.000036 0.000188 df C 10.768056 29.496288 20.025111 -0.000184 0.000058 0.000095 df C 21.341726 29.440231 21.958342 -0.000035 0.000154 -0.000121 df C 23.297300 30.226130 5.319128 -0.000218 -0.000085 -0.000046 df C 13.213806 28.157081 4.182845 0.000091 -0.000052 -0.000084 df C 21.137222 23.597989 3.982229 0.000355 -0.000128 0.000178 df C 29.592007 29.668417 8.625790 -0.000054 -0.000026 -0.000111 df C 28.173681 30.132445 18.749158 -0.000042 -0.000346 0.000054 df C 24.674018 19.335665 23.439696 -0.000355 0.000325 0.000013 df C 31.467387 20.056928 20.983452 -0.000195 0.000323 -0.000029 df C 26.012811 10.248197 22.254731 0.000269 -0.000786 0.001031 df C 27.170801 8.874514 5.706373 0.000227 -0.000015 0.000163 df C 30.724485 19.117985 5.556519 0.000033 -0.000085 -0.000676 df C 22.796795 14.754631 4.139177 -0.000001 0.000019 0.000082 df C 17.956742 3.957042 7.675807 0.000348 0.000153 -0.000016 df C 23.666508 4.426278 18.329249 0.000266 0.000090 0.000165 df C 20.399696 14.028343 23.450253 -0.000608 0.000049 -0.000862 df H 5.184704 15.568379 4.242229 -0.000138 0.000043 0.000090 df H 8.163293 17.201463 4.193603 -0.000114 -0.000236 -0.000061 df H 5.426371 18.731452 5.473414 0.000057 0.000083 0.000009 df H 12.431299 8.724481 2.682126 0.000020 -0.000010 0.000008 df H 15.574486 8.156161 3.850324 0.000037 0.000041 -0.000006 df H 14.388765 11.313181 3.696854 0.000023 -0.000020 0.000015 df H 10.662320 16.340153 22.080971 -0.000000 0.000038 0.000027 df H 7.694233 15.014764 23.065527 -0.000014 0.000008 0.000005 df H 7.894863 18.287726 22.164271 0.000043 0.000040 0.000022 df H 14.588699 5.468085 20.047690 0.000011 -0.000032 0.000013 df H 11.424215 6.128782 21.088677 0.000005 0.000033 0.000028 df H 13.857909 8.470361 21.445637 0.000029 0.000009 0.000008 df H 3.870254 21.916033 20.257351 0.000012 0.000033 0.000026 df H 4.620509 19.866517 17.651274 0.000030 -0.000012 0.000052 df H 2.306955 22.331431 17.276307 -0.000001 0.000002 0.000011 df H 4.670141 27.602831 8.409995 0.000026 -0.000070 0.000040 df H 6.330662 26.979559 5.518523 0.000050 -0.000020 0.000034 df H 8.045546 27.970210 8.284971 0.000026 -0.000017 0.000000 df H 13.260460 16.627450 5.364495 0.000033 0.000008 0.000027 df H 15.740996 17.075242 3.107436 0.000033 -0.000018 0.000052 df H 12.534655 17.800160 2.247524 0.000043 0.000019 -0.000014 df H 16.076787 25.219940 20.558683 0.000046 -0.000024 -0.000030 df H 17.524485 23.341073 22.977938 0.000004 -0.000028 -0.000006 df H 14.758104 25.182552 23.698219 -0.000018 0.000046 -0.000066 df H 11.624592 28.075438 21.261111 0.000006 -0.000025 -0.000004 df H 8.774823 29.024592 19.706040 0.000019 0.000042 -0.000019 df H 10.932448 31.380041 20.877957 0.000089 -0.000023 -0.000016 df H 20.581910 31.023912 23.061853 -0.000002 0.000019 -0.000004 df H 23.363227 29.205853 22.355566 0.000013 -0.000025 -0.000015 df H 20.349820 27.690491 22.440550 0.000002 -0.000029 0.000031 df H 22.762253 31.947481 4.293613 0.000006 0.000041 0.000010 df H 22.507431 28.568422 4.376932 0.000031 0.000043 0.000056 df H 25.360496 30.062952 5.394669 0.000054 0.000028 -0.000018 df H 11.310699 27.393198 3.872342 -0.000043 0.000036 -0.000034 df H 14.610384 26.684449 3.782652 -0.000039 -0.000041 0.000027 df H 13.529841 29.799014 2.956921 0.000000 -0.000031 -0.000007 df H 21.927196 24.816563 2.501386 0.000012 -0.000008 -0.000044 df H 20.249125 24.728933 5.473934 -0.000045 0.000042 -0.000017 df H 19.722053 22.326876 3.157459 -0.000044 0.000024 -0.000010 df H 29.776750 29.822141 6.565977 0.000035 0.000010 0.000008 df H 31.155886 30.680424 9.537640 0.000023 0.000010 0.000008 df H 27.783259 30.452004 9.259945 0.000023 0.000017 0.000048 df H 26.329861 30.494434 17.880237 -0.000023 0.000071 -0.000089 df H 29.611495 31.371272 17.913276 -0.000013 0.000067 0.000004 df H 28.084301 30.452798 20.795464 -0.000066 0.000030 -0.000050 df H 23.349369 18.258791 24.610944 0.000043 -0.000066 -0.000193 df H 26.100385 20.221045 24.655712 0.000153 -0.000043 -0.000150 df H 25.577171 18.084520 22.054363 0.000035 -0.000022 0.000024 df H 31.982611 22.034413 20.630722 0.000073 0.000016 -0.000037 df H 33.086339 19.039751 21.787793 0.000099 0.000038 0.000033 df H 29.863536 19.979637 22.284425 0.000093 -0.000122 0.000115 df H 24.237845 9.173954 22.255409 -0.000373 0.000668 -0.000067 df H 25.719955 12.064654 23.195715 -0.000083 0.000070 0.000040 df H 27.507429 9.189056 23.225626 0.000007 0.000226 -0.000277 df H 26.087342 7.108607 5.767709 -0.000043 0.000050 -0.000015 df H 28.975086 8.572318 4.730673 -0.000010 0.000023 0.000022 df H 26.067573 10.327881 4.734904 -0.000056 -0.000025 -0.000004 df H 31.127615 21.151538 5.506561 -0.000047 0.000032 0.000027 df H 28.845516 18.763994 4.764398 0.000028 0.000096 0.000130 df H 32.166478 18.079688 4.486026 0.000019 0.000051 0.000110 df H 24.013068 14.804288 5.816542 0.000032 -0.000023 0.000014 df H 22.607603 16.670451 3.372073 0.000012 -0.000009 0.000004 df H 23.596442 13.494127 2.699079 0.000030 -0.000014 0.000017 df H 16.225223 4.872741 8.347746 -0.000107 -0.000001 -0.000097 df H 18.085658 2.030207 8.430713 -0.000108 0.000003 -0.000052 df H 17.974105 3.893836 5.603307 -0.000067 0.000069 -0.000074 df H 25.002981 5.878691 17.708841 -0.000228 -0.000185 0.000043 df H 24.101756 2.616261 17.415867 -0.000061 -0.000077 -0.000108 df H 23.743902 4.203883 20.389352 -0.000124 -0.000051 -0.000060 df H 22.173368 14.312922 22.430306 0.000061 -0.000249 0.000162 df H 20.669175 12.693746 25.015825 0.000135 -0.000076 0.000183 df H 19.711516 15.844201 24.178669 0.000026 -0.000039 0.000158 df binding energy -20.8224524Ha -566.60800eV -13066.547kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2963496Ha Electrostatic = 5.2304729Ha Exchange-correlation = 7.3402061Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4027041Ha ===================== Total DFT-D energy = -18979.0048625Ha Total Energy Binding E Time Iter Ef -18979.004862Ha -20.8224524Ha 74.8m 14 Df binding energy extrapolated to T=0K -20.8224524 Ha -566.60800 eV Evaluating last optimization step: Predicted energy change = -0.859E-04 Ha Actual energy change = -0.133E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.310992 10.403244 9.371380 2 S 7.283009 11.270178 11.378346 3 Au 8.916623 11.066248 4.604921 4 S 7.620268 11.160906 2.530087 5 Au 9.586703 12.790911 6.939492 6 Au 11.597793 14.004415 8.590903 7 Au 7.354680 13.532999 5.363605 8 Au 7.700326 8.200244 6.855595 9 Au 5.583642 9.417828 8.357957 10 Au 8.159597 5.847723 5.331120 11 Au 12.274161 11.802559 7.127232 12 Au 14.060665 10.493509 8.667008 13 Au 11.836916 14.065194 5.718971 14 Au 14.432145 10.419772 5.842957 15 Au 7.205164 11.087088 6.840925 16 S 4.102672 8.220051 9.811715 17 S 16.371440 9.582521 4.696564 18 Au 12.583778 8.660096 7.049512 19 Au 11.094219 10.649462 9.570473 20 S 12.100513 11.561748 11.577947 21 Au 11.652354 10.385381 4.770425 22 S 12.546869 11.451828 2.762361 23 Au 12.471408 6.318402 8.620296 24 S 11.703706 16.157670 4.536172 25 S 11.119609 15.992154 9.837271 26 Au 10.400277 6.738923 6.832634 27 S 14.309121 5.645638 10.029369 28 Au 12.802905 6.178840 5.750829 29 S 14.745861 5.167918 4.755323 30 S 16.262392 9.857520 9.477000 31 Au 8.243002 5.717019 8.151255 32 S 6.522931 4.265700 9.031953 33 S 6.670457 4.692919 3.827882 34 S 7.088571 15.474198 3.957950 35 Au 9.846039 8.090271 9.275122 36 S 9.497049 6.787447 11.292005 37 Au 9.691923 8.354069 4.640225 38 S 10.382214 7.196951 2.595659 39 Au 7.083340 13.452851 8.154910 40 Au 5.546789 9.421208 5.503080 41 S 3.697568 8.282735 4.458422 42 S 6.515647 15.662639 8.951989 43 Au 5.340370 6.260863 9.411606 44 Au 5.195010 6.501436 4.125428 45 Au 8.813281 15.803622 9.414501 46 Au 9.394185 15.798858 4.287957 47 Au 15.241695 7.790233 9.870633 48 Au 15.517745 7.394768 4.683299 49 Au 10.704457 5.194042 3.792277 50 S 11.004096 3.000678 4.600020 51 Au 10.855724 3.095306 6.930296 52 Au 10.346065 4.888838 10.185740 53 S 10.799409 2.778138 9.249315 54 Au 13.981241 12.823843 4.024755 55 S 15.815718 13.926157 5.011079 56 Au 15.434637 13.959307 7.323647 57 Au 13.709904 12.855767 10.454415 58 S 15.452159 14.212964 9.652619 59 Au 5.642572 11.770986 3.655745 60 S 3.539788 12.451632 4.480620 61 Au 3.677927 12.495763 6.820393 62 Au 5.430979 11.990838 10.128004 63 S 3.438415 12.753731 9.132220 64 Au 10.019089 9.879632 7.075016 65 C 3.388210 8.952572 2.773266 66 C 7.344384 4.940558 2.135537 67 C 4.557420 8.665797 11.534950 68 C 6.954677 3.671662 10.717882 69 C 2.161182 11.531209 9.630110 70 C 3.402787 14.223123 4.014997 71 C 7.367171 9.419490 2.005036 72 C 8.320093 12.733162 11.770391 73 C 5.698210 15.608763 10.596833 74 C 11.293555 15.579100 11.619854 75 C 12.328400 15.994979 2.814761 76 C 6.992445 14.900086 2.213466 77 C 11.185336 12.487518 2.107305 78 C 15.659416 15.699850 4.564572 79 C 14.908870 15.945403 9.921627 80 C 13.056928 10.231994 12.403753 81 C 16.651824 10.613669 11.103964 82 C 13.765387 5.423112 11.776697 83 C 14.378169 4.696191 3.019682 84 C 16.258697 10.116802 2.940383 85 C 12.063544 7.807815 2.190358 86 C 9.502299 2.093977 4.061862 87 C 12.523777 2.342286 9.699421 88 C 10.795054 7.423479 12.409339 89 H 2.743627 8.238432 2.244891 90 H 4.319829 9.102622 2.219159 91 H 2.871512 9.912257 2.896406 92 H 6.578360 4.616796 1.419320 93 H 8.241663 4.316055 2.037504 94 H 7.614207 5.986678 1.956291 95 H 5.642257 8.646837 11.684747 96 H 4.071613 7.945471 12.205751 97 H 4.177782 9.677448 11.728827 98 H 7.720007 2.893586 10.608781 99 H 6.045434 3.243212 11.159647 100 H 7.333290 4.482322 11.348543 101 H 2.048050 11.597465 10.719728 102 H 2.445068 10.512908 9.340652 103 H 1.220788 11.817284 9.142228 104 H 2.471332 14.606789 4.450378 105 H 3.350042 14.276968 2.920277 106 H 4.257520 14.801198 4.384218 107 H 7.017133 8.798868 2.838769 108 H 8.329776 9.035829 1.644384 109 H 6.633054 9.419439 1.189338 110 H 8.507469 13.345818 10.879186 111 H 9.273558 12.351564 12.159401 112 H 7.809652 13.326032 12.540557 113 H 6.151469 14.856882 11.250895 114 H 4.643436 15.359153 10.427987 115 H 5.785203 16.605603 11.048139 116 H 10.891478 16.417147 12.203807 117 H 12.363288 15.455072 11.830056 118 H 10.768661 14.653177 11.875028 119 H 12.045266 16.905879 2.272082 120 H 11.910420 15.117758 2.316173 121 H 13.420197 15.908629 2.854736 122 H 5.985364 14.495856 2.049155 123 H 7.731482 14.120802 2.001693 124 H 7.159683 15.768959 1.564735 125 H 11.603373 13.132360 1.323677 126 H 10.715376 13.085988 2.896681 127 H 10.436461 11.814874 1.670856 128 H 15.757178 15.781197 3.474566 129 H 16.486985 16.235381 5.047102 130 H 14.702267 16.114507 4.900152 131 H 13.933162 16.136960 9.461814 132 H 15.669728 16.600962 9.479297 133 H 14.861572 16.114927 11.004486 134 H 12.355954 9.662136 13.023551 135 H 13.811729 10.700516 13.047241 136 H 13.534856 9.569916 11.670666 137 H 16.924469 11.660109 10.917308 138 H 17.508537 10.075402 11.529604 139 H 15.803103 10.572769 11.792410 140 H 12.826115 4.854647 11.777055 141 H 13.610414 6.384340 12.274644 142 H 14.556305 4.862639 12.290472 143 H 13.804827 3.761713 3.052140 144 H 15.332955 4.536276 2.503364 145 H 13.794366 5.465279 2.505603 146 H 16.472024 11.192912 2.913946 147 H 15.264390 9.929478 2.521211 148 H 17.021767 9.567359 2.373902 149 H 12.707168 7.834092 3.077981 150 H 11.963429 8.821623 1.784424 151 H 12.486700 7.140784 1.428291 152 H 8.586019 2.578544 4.417437 153 H 9.570518 1.074339 4.461341 154 H 9.511487 2.060529 2.965143 155 H 13.231008 3.110869 9.371115 156 H 12.754100 1.384466 9.216080 157 H 12.564732 2.224599 10.789580 158 H 11.733641 7.574072 11.869607 159 H 10.937656 6.717241 13.237805 160 H 10.430885 8.384390 12.794801 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.998E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.158427 Norm of Displacement of Cartesian Coordinates: 0.298409 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 169 -18979.0048625 -0.0001331 0.000803 0.084300 Step 169 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.133105E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.803112E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.843002E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601855Ha -20.4194450Ha 1.49E-02 74.9m 1 Ef -18978.595081Ha -20.4126714Ha 1.16E-02 74.9m 2 Ef -18978.603111Ha -20.4207013Ha 2.54E-03 74.9m 3 Ef -18978.602407Ha -20.4199968Ha 1.23E-03 74.9m 4 Ef -18978.602301Ha -20.4198914Ha 8.49E-04 75.0m 5 Ef -18978.602262Ha -20.4198515Ha 5.73E-04 75.0m 6 Ef -18978.602259Ha -20.4198492Ha 9.03E-05 75.0m 7 Ef -18978.602278Ha -20.4198684Ha 3.95E-05 75.0m 8 Ef -18978.602283Ha -20.4198725Ha 1.82E-05 75.0m 9 Ef -18978.602284Ha -20.4198738Ha 1.08E-05 75.1m 10 Ef -18978.602285Ha -20.4198749Ha 6.24E-06 75.1m 11 Ef -18978.602286Ha -20.4198762Ha 2.28E-06 75.1m 12 Ef -18978.602287Ha -20.4198767Ha 9.70E-07 75.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17091Ha -4.651eV Energy of Lowest Unoccupied Molecular Orbital: -0.12139Ha -3.303eV 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 15.707731 19.665302 17.702882 -0.000243 -0.001474 -0.000280 df S 13.771390 21.300019 21.503367 -0.000510 0.000907 -0.000130 df Au 16.844347 20.904517 8.701648 -0.000102 0.000074 -0.000192 df S 14.397987 21.100601 4.783167 -0.000025 -0.000075 0.000173 df Au 18.111466 24.168843 13.107492 -0.001236 -0.000707 -0.000250 df Au 21.910250 26.458510 16.235061 0.001798 0.002101 0.003049 df Au 13.891435 25.575961 10.133386 -0.000341 0.003236 0.000315 df Au 14.540185 15.493706 12.948192 -0.000845 -0.000673 0.000119 df Au 10.551825 17.793192 15.794385 -0.004196 -0.002359 0.000727 df Au 15.405435 11.045335 10.070912 -0.003772 -0.002222 -0.000076 df Au 23.186113 22.300009 13.462682 -0.001354 0.001515 -0.000511 df Au 26.562663 19.825112 16.372891 -0.004071 0.001469 -0.000642 df Au 22.364337 26.581624 10.808138 0.000471 -0.003016 0.000054 df Au 27.274821 19.682579 11.035788 0.003961 -0.001355 0.000402 df Au 13.608057 20.950445 12.921267 0.000577 0.000136 0.000801 df S 7.760004 15.529546 18.548879 -0.000067 0.000491 -0.000345 df S 30.941156 18.104874 8.861563 0.000062 -0.000244 -0.000402 df Au 23.772849 16.363015 13.319762 -0.000064 -0.001620 0.000511 df Au 20.966758 20.100284 18.082351 -0.005038 0.002967 0.001800 df S 22.871966 21.818111 21.878029 0.001593 -0.000825 -0.000549 df Au 22.021476 19.623859 9.011927 -0.001044 -0.000013 -0.000418 df S 23.708867 21.643257 5.216787 0.000307 0.000075 0.000306 df Au 23.555445 11.948264 16.296979 0.003220 -0.001618 0.000336 df S 22.130397 30.546482 8.584822 0.000528 -0.000256 -0.000134 df S 21.016959 30.213821 18.595894 -0.000201 0.000355 -0.001599 df Au 19.644220 12.727412 12.904376 0.001260 0.001263 -0.000318 df S 27.020473 10.695577 18.979036 0.000846 0.001043 0.000467 df Au 24.187548 11.670318 10.876307 -0.004227 0.001671 -0.000481 df S 27.867354 9.764216 9.012205 0.000065 -0.000031 0.000034 df S 30.742442 18.638382 17.875189 0.000095 -0.000912 0.000268 df Au 15.565183 10.801467 15.397572 0.002897 0.002911 -0.000618 df S 12.317184 8.052122 17.057071 0.000269 -0.000452 0.000247 df S 12.603937 8.863696 7.216390 0.000048 -0.000458 0.000087 df S 13.405736 29.251822 7.488403 -0.000094 -0.000188 -0.000017 df Au 18.584721 15.282776 17.522763 0.001569 -0.000843 0.000225 df S 17.907917 12.827425 21.334548 0.000312 -0.000269 0.000426 df Au 18.313755 15.784821 8.766939 0.000530 -0.000014 0.000693 df S 19.618103 13.589191 4.906237 -0.000322 0.000082 -0.000659 df Au 13.385932 25.417627 15.408348 0.000583 -0.003664 -0.000244 df Au 10.476222 17.801195 10.393857 0.003644 0.002355 -0.000924 df S 6.991911 15.647939 8.415628 -0.000475 0.000833 0.000719 df S 12.319995 29.594618 16.919756 0.000005 -0.000095 0.000069 df Au 10.088155 11.821976 17.784593 -0.000072 0.000120 -0.000106 df Au 9.820475 12.283362 7.780067 0.000319 -0.000636 -0.000281 df Au 16.660318 29.864415 17.790803 -0.000622 0.000110 -0.000149 df Au 17.763863 29.867813 8.110665 -0.000151 0.000385 0.000031 df Au 28.802581 14.736920 18.637853 -0.000010 -0.000202 -0.000286 df Au 29.322139 13.970615 8.851871 -0.000293 0.000253 0.000243 df Au 20.227144 9.806795 7.168639 0.000400 0.000180 -0.000043 df S 20.797455 5.665798 8.702939 -0.000023 -0.000319 0.000542 df Au 20.515863 5.862280 13.106134 -0.000330 0.000137 -0.000011 df Au 19.537011 9.242680 19.258483 -0.000572 0.000395 -0.000346 df S 20.414121 5.258674 17.487633 0.000241 0.000260 -0.000234 df Au 26.418554 24.233640 7.606480 -0.000185 0.000178 -0.000259 df S 29.889696 26.312203 9.467521 0.000123 0.000006 -0.000091 df Au 29.157898 26.371440 13.834328 -0.000284 -0.000043 -0.000133 df Au 25.902274 24.280427 19.753139 0.001459 -0.001153 -0.000401 df S 29.190758 26.850326 18.235038 -0.000339 0.000669 0.000229 df Au 10.658649 22.248600 6.905964 0.000066 0.000141 0.000179 df S 6.684544 23.530530 8.463865 -0.000175 -0.000064 -0.000250 df Au 6.951966 23.610486 12.885980 -0.000017 -0.000045 0.000359 df Au 10.270609 22.657029 19.141310 -0.000265 -0.000025 -0.000069 df S 6.503242 24.093065 17.256896 0.000418 -0.000003 0.000035 df Au 18.925349 18.667384 13.365154 0.004175 -0.000336 -0.001991 df C 6.397756 16.921668 5.240682 0.000471 0.000225 0.000182 df C 13.887206 9.336418 4.023007 -0.000072 -0.000064 0.000021 df C 8.636989 16.370379 21.803631 0.000008 0.000032 0.000177 df C 13.131794 6.917237 20.239419 -0.000003 -0.000009 0.000116 df C 4.091866 21.783965 18.199444 0.000009 0.000078 -0.000011 df C 6.425423 26.878768 7.587678 -0.000095 0.000033 0.000024 df C 13.924500 17.813134 3.780404 -0.000050 0.000051 0.000013 df C 15.728436 24.066412 22.238035 -0.000187 -0.000192 0.000207 df C 10.779097 29.492087 20.028888 -0.000027 0.000071 -0.000014 df C 21.337489 29.424610 21.964652 -0.000141 0.000111 0.000173 df C 23.308002 30.238219 5.330796 -0.000243 -0.000079 0.000036 df C 13.215613 28.176354 4.189478 0.000059 -0.000152 -0.000041 df C 21.133937 23.606478 3.990123 0.000273 -0.000088 0.000200 df C 29.596107 29.663948 8.627488 -0.000161 -0.000282 -0.000019 df C 28.159095 30.125544 18.738461 -0.000278 -0.000072 0.000063 df C 24.692243 19.304237 23.426735 -0.000188 0.000116 0.000144 df C 31.486396 20.070255 20.947680 -0.000534 0.001099 0.000026 df C 26.008057 10.294586 22.281735 0.000277 -0.001289 0.000261 df C 27.178967 8.860482 5.733875 0.000397 0.000217 0.000156 df C 30.723323 19.115094 5.546345 0.000072 -0.000096 -0.000252 df C 22.796036 14.744733 4.143995 0.000001 -0.000026 0.000077 df C 17.956539 3.950330 7.690516 0.000038 -0.000021 -0.000141 df C 23.674704 4.448795 18.337698 -0.000011 0.000253 0.000196 df C 20.351426 14.035478 23.455127 -0.000312 -0.000287 -0.000599 df H 5.193366 15.565590 4.233654 -0.000112 -0.000011 -0.000025 df H 8.155093 17.225518 4.192990 -0.000070 -0.000262 -0.000206 df H 5.402054 18.724040 5.479489 -0.000104 0.000051 -0.000027 df H 12.443766 8.726885 2.664147 0.000032 0.000026 0.000018 df H 15.583674 8.156887 3.841479 0.000056 0.000058 -0.000007 df H 14.398173 11.313839 3.688333 0.000039 0.000007 0.000004 df H 10.688371 16.326397 22.075473 0.000002 0.000021 -0.000017 df H 7.720173 15.011688 23.074637 0.000000 -0.000005 -0.000037 df H 7.927590 18.284473 22.171788 0.000047 0.000005 -0.000019 df H 14.576874 5.446551 20.027847 0.000015 -0.000016 0.000004 df H 11.412162 6.106427 21.070060 -0.000015 0.000056 -0.000014 df H 13.848564 8.444247 21.436555 0.000031 0.000007 -0.000019 df H 3.880068 21.908468 20.258838 0.000008 0.000007 0.000032 df H 4.626847 19.859232 17.652545 0.000011 -0.000013 0.000075 df H 2.313363 22.324352 17.280056 -0.000007 -0.000009 0.000031 df H 4.665029 27.602805 8.410864 0.000036 -0.000062 0.000038 df H 6.325793 26.982988 5.518979 0.000037 -0.000016 0.000007 df H 8.039885 27.971104 8.287110 -0.000002 -0.000011 0.000011 df H 13.262951 16.634681 5.351660 0.000030 -0.000005 0.000028 df H 15.745263 17.092319 3.098714 0.000033 -0.000027 0.000035 df H 12.539286 17.814716 2.237125 0.000062 -0.000006 -0.000027 df H 16.074426 25.226017 20.553431 0.000089 -0.000035 -0.000045 df H 17.535485 23.348088 22.962986 0.000037 0.000012 -0.000078 df H 14.769296 25.184329 23.698767 -0.000011 0.000054 -0.000084 df H 11.637527 28.072343 21.264811 -0.000004 -0.000027 -0.000005 df H 8.785908 29.018449 19.711837 0.000009 0.000045 -0.000016 df H 10.941380 31.376136 20.881504 0.000054 -0.000026 -0.000010 df H 20.579500 31.007898 23.069623 0.000013 -0.000000 -0.000049 df H 23.357900 29.184116 22.364318 0.000035 -0.000038 -0.000038 df H 20.340428 27.676212 22.439802 0.000039 -0.000009 -0.000012 df H 22.774973 31.960419 4.305663 0.000022 0.000038 0.000008 df H 22.514843 28.581705 4.388876 0.000025 0.000007 0.000027 df H 25.370990 30.071674 5.404035 0.000047 0.000033 -0.000034 df H 11.309254 27.420430 3.880492 -0.000037 0.000095 -0.000037 df H 14.606861 26.700472 3.782758 -0.000030 -0.000024 0.000033 df H 13.533966 29.820973 2.967521 -0.000029 0.000010 -0.000028 df H 21.921399 24.829172 2.511280 -0.000001 0.000008 -0.000057 df H 20.251382 24.733795 5.487792 -0.000017 0.000042 -0.000019 df H 19.714994 22.339956 3.164807 -0.000066 0.000052 -0.000009 df H 29.784460 29.819870 6.568086 0.000102 0.000009 0.000001 df H 31.158869 30.675815 9.541650 0.000011 0.000067 -0.000007 df H 27.787270 30.448476 9.260312 0.000031 0.000061 0.000066 df H 26.314452 30.482123 17.869721 0.000034 0.000046 -0.000113 df H 29.594676 31.364012 17.898136 -0.000015 0.000079 -0.000013 df H 28.071883 30.450212 20.784214 -0.000027 0.000057 -0.000028 df H 23.374460 18.222786 24.601615 0.000035 -0.000066 -0.000180 df H 26.121936 20.191087 24.637569 0.000153 -0.000023 -0.000203 df H 25.592081 18.057676 22.034939 0.000021 -0.000036 0.000032 df H 32.010852 22.044285 20.591311 0.000351 -0.000121 -0.000161 df H 33.102722 19.045930 21.749122 0.000088 -0.000076 0.000044 df H 29.885076 19.992391 22.251789 0.000108 -0.000498 0.000190 df H 24.248474 9.196553 22.300410 -0.000412 0.000831 -0.000060 df H 25.694393 12.115721 23.206947 0.000036 -0.000074 0.000066 df H 27.523269 9.273357 23.261909 0.000220 0.000498 -0.000188 df H 26.100076 7.091569 5.798899 -0.000125 0.000028 -0.000065 df H 28.984633 8.559932 4.760351 -0.000020 -0.000019 0.000023 df H 26.070386 10.306124 4.756810 -0.000122 -0.000103 -0.000010 df H 31.124278 21.149044 5.495646 -0.000006 0.000010 -0.000005 df H 28.844530 18.758803 4.754544 0.000021 0.000059 0.000109 df H 32.165888 18.079717 4.473626 0.000039 0.000064 0.000116 df H 24.009313 14.797521 5.823424 0.000025 0.000011 0.000025 df H 22.606467 16.659781 3.374990 0.000021 -0.000014 0.000023 df H 23.599333 13.483733 2.706419 0.000016 0.000000 0.000018 df H 16.226630 4.869012 8.362110 -0.000078 0.000005 -0.000086 df H 18.085535 2.024865 8.448943 -0.000099 -0.000010 -0.000038 df H 17.973777 3.884899 5.618209 -0.000026 0.000109 -0.000051 df H 25.006889 5.904860 17.716730 -0.000167 -0.000270 -0.000061 df H 24.119451 2.640555 17.424926 0.000047 -0.000061 -0.000114 df H 23.752697 4.226073 20.397757 -0.000158 -0.000106 -0.000059 df H 22.129881 14.309521 22.441632 -0.000075 -0.000239 0.000149 df H 20.607404 12.709952 25.030049 0.000040 -0.000003 0.000122 df H 19.663973 15.859323 24.164423 0.000047 0.000018 0.000025 df binding energy -20.8226007Ha -566.61203eV -13066.640kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2886901Ha Electrostatic = 5.2223385Ha Exchange-correlation = 7.3405526Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4027240Ha ===================== Total DFT-D energy = -18979.0050107Ha Total Energy Binding E Time Iter Ef -18979.005011Ha -20.8226007Ha 75.2m 14 Df binding energy extrapolated to T=0K -20.8226007 Ha -566.61203 eV Evaluating last optimization step: Predicted energy change = -0.998E-04 Ha Actual energy change = -0.148E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.312174 10.406430 9.367962 2 S 7.287506 11.271485 11.379092 3 Au 8.913645 11.062194 4.604714 4 S 7.619087 11.165957 2.531143 5 Au 9.584175 12.789601 6.936186 6 Au 11.594405 14.001240 8.591224 7 Au 7.351031 13.534216 5.362357 8 Au 7.694334 8.198916 6.851888 9 Au 5.583785 9.415752 8.358029 10 Au 8.152205 5.844940 5.329297 11 Au 12.269563 11.800656 7.124145 12 Au 14.056356 10.490997 8.664161 13 Au 11.834697 14.066390 5.719420 14 Au 14.433214 10.415572 5.839887 15 Au 7.201074 11.086498 6.837640 16 S 4.106417 8.217882 9.815644 17 S 16.373354 9.580687 4.689337 18 Au 12.580050 8.658935 7.048514 19 Au 11.095130 10.636612 9.568768 20 S 12.103323 11.545647 11.577354 21 Au 11.653263 10.384499 4.768907 22 S 12.546192 11.453118 2.760605 23 Au 12.465005 6.322749 8.623990 24 S 11.710902 16.164502 4.542892 25 S 11.121696 15.988465 9.840523 26 Au 10.395273 6.735056 6.828702 27 S 14.298619 5.659856 10.043273 28 Au 12.799499 6.175666 5.755494 29 S 14.746769 5.167001 4.769053 30 S 16.268200 9.863007 9.459143 31 Au 8.236740 5.715890 8.148044 32 S 6.517973 4.260999 9.026213 33 S 6.669716 4.690466 3.818749 34 S 7.094010 15.479397 3.962692 35 Au 9.834611 8.087297 9.272647 36 S 9.476462 6.787981 11.289757 37 Au 9.691222 8.352968 4.639264 38 S 10.381453 7.191090 2.596269 39 Au 7.083530 13.450429 8.153747 40 Au 5.543778 9.419986 5.500192 41 S 3.699960 8.280533 4.453358 42 S 6.519461 15.660797 8.953549 43 Au 5.338422 6.255920 9.411201 44 Au 5.196771 6.500075 4.117034 45 Au 8.816260 15.803568 9.414487 46 Au 9.400232 15.805366 4.291979 47 Au 15.241669 7.798442 9.862727 48 Au 15.516608 7.392931 4.684209 49 Au 10.703744 5.189532 3.793480 50 S 11.005539 2.998211 4.605397 51 Au 10.856527 3.102185 6.935468 52 Au 10.338541 4.891015 10.191150 53 S 10.802688 2.782771 9.254057 54 Au 13.980097 12.823890 4.025176 55 S 15.816946 13.923818 5.009996 56 Au 15.429695 13.955165 7.320811 57 Au 13.706893 12.848649 10.452911 58 S 15.447084 14.208581 9.649567 59 Au 5.640314 11.773452 3.654479 60 S 3.537308 12.451820 4.478884 61 Au 3.678822 12.494131 6.818967 62 Au 5.434972 11.989584 10.129145 63 S 3.441368 12.749501 9.131956 64 Au 10.014864 9.878354 7.072535 65 C 3.385546 8.954561 2.773249 66 C 7.348793 4.940620 2.128884 67 C 4.570498 8.662832 11.537985 68 C 6.949046 3.660444 10.710239 69 C 2.165322 11.527578 9.630731 70 C 3.400187 14.223631 4.015226 71 C 7.368528 9.426304 2.000504 72 C 8.323130 12.735397 11.767861 73 C 5.704053 15.606540 10.598831 74 C 11.291313 15.570833 11.623193 75 C 12.334063 16.001376 2.820936 76 C 6.993401 14.910284 2.216976 77 C 11.183598 12.492010 2.111482 78 C 15.661585 15.697485 4.565470 79 C 14.901152 15.941751 9.915967 80 C 13.066572 10.215362 12.396894 81 C 16.661883 10.620722 11.085035 82 C 13.762871 5.447660 11.790986 83 C 14.382490 4.688765 3.034236 84 C 16.258082 10.115272 2.934999 85 C 12.063143 7.802577 2.192908 86 C 9.502191 2.090425 4.069646 87 C 12.528114 2.354201 9.703892 88 C 10.769511 7.427255 12.411919 89 H 2.748211 8.236955 2.240353 90 H 4.315489 9.115351 2.218835 91 H 2.858644 9.908335 2.899620 92 H 6.584957 4.618068 1.409806 93 H 8.246525 4.316439 2.032823 94 H 7.619185 5.987026 1.951782 95 H 5.656043 8.639557 11.681837 96 H 4.085340 7.943843 12.210572 97 H 4.195100 9.675727 11.732805 98 H 7.713750 2.882191 10.598280 99 H 6.039056 3.231382 11.149796 100 H 7.328345 4.468503 11.343736 101 H 2.053244 11.593462 10.720516 102 H 2.448422 10.509053 9.341325 103 H 1.224179 11.813538 9.144212 104 H 2.468627 14.606776 4.450838 105 H 3.347466 14.278783 2.920518 106 H 4.254524 14.801671 4.385350 107 H 7.018451 8.802694 2.831976 108 H 8.332035 9.044866 1.639769 109 H 6.635505 9.427142 1.183835 110 H 8.506220 13.349033 10.876408 111 H 9.279379 12.355276 12.151489 112 H 7.815575 13.326973 12.540847 113 H 6.158314 14.855244 11.252853 114 H 4.649302 15.355902 10.431055 115 H 5.789929 16.603536 11.050016 116 H 10.890202 16.408673 12.207919 117 H 12.360468 15.443569 11.834687 118 H 10.763691 14.645621 11.874632 119 H 12.051997 16.912725 2.278459 120 H 11.914342 15.124787 2.322493 121 H 13.425750 15.913245 2.859692 122 H 5.984599 14.510267 2.053468 123 H 7.729618 14.129281 2.001749 124 H 7.161867 15.780579 1.570345 125 H 11.600305 13.139032 1.328912 126 H 10.716570 13.088561 2.904015 127 H 10.432725 11.821796 1.674744 128 H 15.761258 15.779996 3.475681 129 H 16.488563 16.232942 5.049224 130 H 14.704390 16.112640 4.900346 131 H 13.925008 16.130445 9.456249 132 H 15.660828 16.597120 9.471285 133 H 14.855001 16.113559 10.998532 134 H 12.369232 9.643083 13.018614 135 H 13.823133 10.684663 13.037640 136 H 13.542746 9.555711 11.660388 137 H 16.939413 11.665333 10.896453 138 H 17.517206 10.078672 11.509140 139 H 15.814501 10.579518 11.775140 140 H 12.831740 4.866607 11.800869 141 H 13.596887 6.411363 12.280588 142 H 14.564687 4.907249 12.309672 143 H 13.811565 3.752697 3.068645 144 H 15.338007 4.529721 2.519069 145 H 13.795854 5.453766 2.517196 146 H 16.470259 11.191592 2.908171 147 H 15.263868 9.926731 2.515996 148 H 17.021455 9.567374 2.367341 149 H 12.705182 7.830511 3.081623 150 H 11.962827 8.815977 1.785968 151 H 12.488229 7.135284 1.432175 152 H 8.586763 2.576570 4.425038 153 H 9.570453 1.071512 4.470988 154 H 9.511313 2.055800 2.973028 155 H 13.233076 3.124717 9.375290 156 H 12.763464 1.397321 9.220874 157 H 12.569386 2.236341 10.794028 158 H 11.710628 7.572272 11.875600 159 H 10.904969 6.725817 13.245332 160 H 10.405726 8.392392 12.787262 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000103 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.190803 Norm of Displacement of Cartesian Coordinates: 0.334160 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 170 -18979.0050107 -0.0001483 0.000660 0.091223 Step 170 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.148259E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.660098E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.912231E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601803Ha -20.4193929Ha 1.49E-02 75.3m 1 Ef -18978.595144Ha -20.4127342Ha 1.16E-02 75.3m 2 Ef -18978.603177Ha -20.4207670Ha 2.54E-03 75.3m 3 Ef -18978.602470Ha -20.4200600Ha 1.23E-03 75.4m 4 Ef -18978.602365Ha -20.4199550Ha 8.49E-04 75.4m 5 Ef -18978.602325Ha -20.4199149Ha 5.70E-04 75.4m 6 Ef -18978.602323Ha -20.4199132Ha 9.04E-05 75.4m 7 Ef -18978.602342Ha -20.4199322Ha 3.99E-05 75.4m 8 Ef -18978.602347Ha -20.4199368Ha 1.87E-05 75.5m 9 Ef -18978.602348Ha -20.4199381Ha 1.08E-05 75.5m 10 Ef -18978.602349Ha -20.4199390Ha 6.60E-06 75.5m 11 Ef -18978.602350Ha -20.4199401Ha 2.45E-06 75.5m 12 Ef -18978.602351Ha -20.4199406Ha 1.08E-06 75.5m 13 Ef -18978.602351Ha -20.4199407Ha 6.60E-07 75.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17094Ha -4.652eV Energy of Lowest Unoccupied Molecular Orbital: -0.12138Ha -3.303eV 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 15.712135 19.673570 17.695600 0.000046 -0.001769 -0.000289 df S 13.784578 21.301916 21.504956 -0.000489 0.000998 -0.000104 df Au 16.838547 20.896392 8.699606 -0.000285 -0.000062 -0.000200 df S 14.395871 21.109820 4.782946 -0.000176 -0.000127 0.000363 df Au 18.105848 24.167235 13.098957 -0.001213 -0.000750 -0.000284 df Au 21.901858 26.453333 16.233591 0.001723 0.002101 0.003078 df Au 13.883622 25.579340 10.129157 -0.000490 0.003435 0.000115 df Au 14.527345 15.491383 12.939720 -0.001177 -0.000528 0.000113 df Au 10.552721 17.788083 15.794370 -0.004071 -0.002364 0.000767 df Au 15.391171 11.040516 10.066604 -0.003845 -0.002257 0.000055 df Au 23.175739 22.297093 13.454186 -0.001457 0.001369 -0.000740 df Au 26.552501 19.821678 16.365011 -0.004253 0.001396 -0.000560 df Au 22.358943 26.585136 10.806959 0.000435 -0.003148 0.000030 df Au 27.276534 19.674432 11.031332 0.003996 -0.001321 0.000526 df Au 13.598463 20.949803 12.913832 0.000563 0.000096 0.000637 df S 7.769841 15.520222 18.556908 -0.000206 0.000259 -0.000614 df S 30.944756 18.098040 8.852792 0.000368 -0.000076 -0.000987 df Au 23.764305 16.361799 13.316610 0.000072 -0.001643 0.000655 df Au 20.971045 20.069115 18.077440 -0.005477 0.002744 0.001749 df S 22.882938 21.781093 21.874993 0.001537 -0.000734 -0.000590 df Au 22.024106 19.623039 9.007340 -0.000781 0.000181 -0.000250 df S 23.707309 21.647808 5.211783 0.000490 -0.000043 0.000217 df Au 23.540441 11.958406 16.304132 0.003504 -0.001632 0.000313 df S 22.140990 30.560893 8.596084 0.000682 0.000033 -0.000065 df S 21.019884 30.208202 18.601195 -0.000442 0.000461 -0.001772 df Au 19.632991 12.719114 12.895339 0.001171 0.001097 -0.000674 df S 26.995181 10.724991 19.005472 0.000276 0.000970 0.001437 df Au 24.180231 11.663922 10.884848 -0.004363 0.001655 -0.000593 df S 27.867658 9.758785 9.039198 0.000065 0.000167 0.000316 df S 30.752098 18.651247 17.835846 0.000400 -0.000506 0.000062 df Au 15.553584 10.799756 15.391170 0.002847 0.002985 -0.000711 df S 12.310783 8.040656 17.045065 0.000223 -0.000142 0.000276 df S 12.602793 8.862618 7.196627 -0.000117 -0.000250 0.000092 df S 13.414229 29.262382 7.495748 -0.000126 -0.000308 -0.000057 df Au 18.559578 15.277153 17.515593 0.001537 -0.000445 0.000553 df S 17.867476 12.832670 21.330617 -0.000045 -0.000097 0.000166 df Au 18.311304 15.782669 8.763424 0.000493 0.000024 0.000827 df S 19.617576 13.578059 4.907825 -0.000307 -0.000146 -0.000622 df Au 13.386297 25.413879 15.406278 0.000615 -0.003775 -0.000276 df Au 10.469264 17.799643 10.388371 0.003640 0.002167 -0.001004 df S 6.995856 15.642103 8.404546 -0.000081 0.000901 0.000072 df S 12.327561 29.592116 16.922597 0.000110 -0.000045 0.000218 df Au 10.086758 11.808138 17.783750 -0.000039 -0.000069 -0.000146 df Au 9.824659 12.284253 7.759931 0.000311 -0.000529 -0.000169 df Au 16.666370 29.864525 17.791317 -0.000503 0.000165 -0.000154 df Au 17.772951 29.880909 8.117528 -0.000171 0.000425 0.000014 df Au 28.797157 14.756680 18.625001 -0.000032 -0.000282 -0.000429 df Au 29.320320 13.963025 8.857558 -0.000462 -0.000125 0.000237 df Au 20.226213 9.798436 7.171992 0.000353 0.000209 -0.000130 df S 20.800833 5.661441 8.713451 0.000254 -0.000167 0.000452 df Au 20.519430 5.870957 13.117874 -0.000326 0.000221 0.000067 df Au 19.526786 9.250350 19.270226 -0.000313 0.000322 -0.000230 df S 20.421120 5.267931 17.500645 0.000438 0.000052 -0.000149 df Au 26.416307 24.234765 7.608105 -0.000224 0.000290 -0.000162 df S 29.891674 26.308003 9.468512 0.000235 0.000123 -0.000050 df Au 29.150850 26.367578 13.832247 -0.000356 -0.000021 -0.000242 df Au 25.896534 24.265845 19.749380 0.001368 -0.001129 -0.000448 df S 29.179732 26.845346 18.232305 -0.000149 0.000438 0.000053 df Au 10.655087 22.253307 6.901373 0.000116 0.000197 0.000101 df S 6.682260 23.530793 8.462176 -0.000092 -0.000087 -0.000341 df Au 6.955833 23.606095 12.884428 0.000018 -0.000009 0.000197 df Au 10.281174 22.653197 19.145021 0.000005 -0.000013 0.000076 df S 6.510070 24.082319 17.258100 0.000096 -0.000196 0.000163 df Au 18.915885 18.665269 13.358802 0.004140 -0.000220 -0.001856 df C 6.388215 16.928903 5.242295 0.000360 0.000109 0.000955 df C 13.898139 9.337001 4.008435 -0.000081 -0.000102 -0.000009 df C 8.666626 16.359070 21.809213 0.000076 0.000194 0.000534 df C 13.128107 6.891895 20.222034 0.000015 -0.000075 0.000200 df C 4.101518 21.773519 18.201705 0.000187 0.000268 -0.000100 df C 6.422408 26.879420 7.589158 0.000009 -0.000075 0.000071 df C 13.926074 17.825760 3.769595 0.000015 0.000224 0.000066 df C 15.739331 24.070288 22.233527 -0.000365 -0.000314 0.000140 df C 10.790891 29.486563 20.032858 0.000158 0.000057 -0.000115 df C 21.333948 29.407444 21.969126 -0.000192 0.000002 0.000384 df C 23.318872 30.251116 5.342033 -0.000164 -0.000035 0.000097 df C 13.216653 28.196875 4.194538 0.000008 -0.000178 0.000004 df C 21.128929 23.613890 3.993266 0.000061 -0.000009 0.000126 df C 29.602902 29.659723 8.629808 -0.000189 -0.000423 0.000098 df C 28.145326 30.121641 18.736267 -0.000418 0.000289 0.000059 df C 24.720163 19.273135 23.418663 0.000109 -0.000191 0.000170 df C 31.506830 20.083673 20.906146 -0.000627 0.001419 0.000067 df C 25.985879 10.343822 22.304781 0.000051 -0.001262 -0.000583 df C 27.184453 8.840621 5.762973 0.000399 0.000322 0.000089 df C 30.718955 19.108223 5.541301 0.000082 -0.000063 0.000328 df C 22.795177 14.737361 4.148536 0.000015 -0.000054 0.000056 df C 17.958174 3.941308 7.707208 -0.000310 -0.000193 -0.000244 df C 23.683558 4.467897 18.346361 -0.000357 0.000259 0.000143 df C 20.295776 14.061321 23.460536 0.000046 -0.000520 -0.000117 df H 5.200481 15.566936 4.223082 -0.000029 -0.000056 -0.000123 df H 8.142506 17.260156 4.196895 0.000022 -0.000204 -0.000229 df H 5.371061 18.717586 5.492441 -0.000176 -0.000033 -0.000021 df H 12.459202 8.729611 2.643810 0.000037 0.000048 0.000019 df H 15.594334 8.156106 3.832992 0.000064 0.000051 0.000006 df H 14.411667 11.314337 3.676602 0.000040 0.000031 -0.000010 df H 10.719434 16.306751 22.068528 0.000009 -0.000007 -0.000043 df H 7.752110 15.002962 23.084454 0.000020 -0.000014 -0.000062 df H 7.965348 18.275391 22.179969 0.000034 -0.000031 -0.000053 df H 14.572726 5.422068 20.002303 0.000010 0.000006 -0.000003 df H 11.408857 6.077867 21.050201 -0.000024 0.000069 -0.000037 df H 13.846564 8.413439 21.424954 0.000035 0.000005 -0.000044 df H 3.891498 21.897054 20.261384 0.000001 -0.000006 0.000035 df H 4.635350 19.848652 17.654314 -0.000009 -0.000007 0.000086 df H 2.321672 22.313799 17.284838 -0.000006 -0.000013 0.000052 df H 4.661961 27.602977 8.412860 0.000023 -0.000029 0.000023 df H 6.321820 26.985525 5.520495 0.000002 -0.000013 -0.000019 df H 8.036305 27.971945 8.289406 -0.000033 -0.000007 0.000021 df H 13.264041 16.641823 5.336503 0.000008 -0.000015 0.000021 df H 15.748111 17.108608 3.087307 0.000022 -0.000029 0.000015 df H 12.542399 17.829527 2.224933 0.000067 -0.000031 -0.000030 df H 16.074911 25.233708 20.549472 0.000100 -0.000022 -0.000045 df H 17.552158 23.354293 22.946430 0.000067 0.000055 -0.000100 df H 14.786956 25.183666 23.702029 0.000010 0.000054 -0.000078 df H 11.651822 28.067490 21.267749 -0.000026 -0.000025 -0.000009 df H 8.797852 29.010312 19.717976 -0.000009 0.000042 -0.000004 df H 10.950187 31.370429 20.886606 0.000013 -0.000017 0.000011 df H 20.577989 30.989168 23.077554 0.000025 -0.000012 -0.000071 df H 23.353289 29.160982 22.370761 0.000038 -0.000029 -0.000041 df H 20.331888 27.660073 22.436186 0.000054 0.000026 -0.000049 df H 22.787357 31.972955 4.315595 0.000018 0.000016 -0.000000 df H 22.524453 28.594646 4.400555 0.000008 -0.000037 -0.000014 df H 25.381564 30.082574 5.415435 0.000016 0.000027 -0.000034 df H 11.307427 27.448075 3.886816 -0.000029 0.000125 -0.000021 df H 14.602937 26.718077 3.781351 -0.000023 -0.000010 0.000029 df H 13.537685 29.844222 2.976886 -0.000029 0.000028 -0.000025 df H 21.914109 24.841138 2.517025 -0.000005 0.000011 -0.000054 df H 20.249424 24.736666 5.495985 0.000033 0.000028 -0.000015 df H 19.709387 22.349097 3.166585 -0.000047 0.000053 -0.000009 df H 29.794504 29.816058 6.570665 0.000128 0.000002 -0.000008 df H 31.165412 30.670331 9.545845 -0.000001 0.000093 -0.000024 df H 27.794228 30.446456 9.260308 0.000026 0.000077 0.000043 df H 26.299527 30.475090 17.869198 0.000065 0.000002 -0.000102 df H 29.579328 31.360115 17.893475 -0.000019 0.000062 -0.000014 df H 28.060599 30.446511 20.782160 -0.000011 0.000062 0.000008 df H 23.410155 18.187469 24.598735 0.000014 -0.000028 -0.000075 df H 26.148274 20.167658 24.625652 0.000076 0.000023 -0.000147 df H 25.621458 18.030584 22.024023 0.000015 -0.000029 0.000032 df H 32.039298 22.054887 20.547597 0.000447 -0.000215 -0.000196 df H 33.119688 19.052032 21.705310 0.000050 -0.000128 0.000030 df H 29.906960 20.009841 22.212222 0.000083 -0.000672 0.000190 df H 24.249601 9.210326 22.334780 -0.000203 0.000673 -0.000050 df H 25.639439 12.168605 23.211318 0.000241 -0.000138 0.000106 df H 27.517655 9.364580 23.303470 0.000274 0.000457 -0.000062 df H 26.111260 7.068281 5.833824 -0.000142 -0.000003 -0.000086 df H 28.991403 8.541689 4.791309 -0.000015 -0.000055 0.000017 df H 26.070850 10.278671 4.780299 -0.000134 -0.000128 0.000003 df H 31.116845 21.142733 5.489410 0.000039 -0.000011 -0.000024 df H 28.840056 18.748651 4.750486 -0.000006 -0.000009 0.000016 df H 32.161117 18.076397 4.464133 0.000049 0.000044 0.000065 df H 24.005444 14.794992 5.829954 0.000013 0.000055 0.000037 df H 22.603188 16.651227 3.377036 0.000025 -0.000007 0.000037 df H 23.603280 13.476314 2.713738 0.000007 0.000023 0.000012 df H 16.229640 4.861034 8.380271 -0.000019 0.000016 -0.000061 df H 18.090837 2.017370 8.468758 -0.000055 -0.000014 -0.000040 df H 17.973801 3.873258 5.635084 0.000028 0.000110 -0.000029 df H 25.012869 5.925791 17.722241 -0.000033 -0.000234 -0.000159 df H 24.132512 2.659883 17.435149 0.000088 -0.000036 -0.000091 df H 23.765742 4.246611 20.406485 -0.000148 -0.000144 -0.000051 df H 22.078904 14.329878 22.454298 -0.000137 -0.000139 0.000079 df H 20.540489 12.748812 25.047410 -0.000107 0.000069 0.000043 df H 19.601022 15.891930 24.145325 0.000089 0.000084 -0.000090 df binding energy -20.8227579Ha -566.61631eV -13066.739kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2802367Ha Electrostatic = 5.2136134Ha Exchange-correlation = 7.3407603Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4028171Ha ===================== Total DFT-D energy = -18979.0051679Ha Total Energy Binding E Time Iter Ef -18979.005168Ha -20.8227579Ha 75.7m 15 Df binding energy extrapolated to T=0K -20.8227579 Ha -566.61631 eV Evaluating last optimization step: Predicted energy change = -0.000103 Ha Actual energy change = -0.000157 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.314504 10.410805 9.364108 2 S 7.294484 11.272489 11.379933 3 Au 8.910575 11.057894 4.603633 4 S 7.617967 11.170836 2.531026 5 Au 9.581202 12.788750 6.931669 6 Au 11.589964 13.998501 8.590447 7 Au 7.346896 13.536004 5.360119 8 Au 7.687540 8.197687 6.847405 9 Au 5.584259 9.413048 8.358020 10 Au 8.144657 5.842389 5.327018 11 Au 12.264073 11.799113 7.119649 12 Au 14.050978 10.489180 8.659991 13 Au 11.831843 14.068248 5.718796 14 Au 14.434120 10.411261 5.837530 15 Au 7.195997 11.086158 6.833706 16 S 4.111623 8.212948 9.819893 17 S 16.375260 9.577070 4.684696 18 Au 12.575529 8.658291 7.046847 19 Au 11.097399 10.620119 9.566169 20 S 12.109129 11.526058 11.575748 21 Au 11.654655 10.384065 4.766479 22 S 12.545368 11.455527 2.757957 23 Au 12.457065 6.328116 8.627775 24 S 11.716507 16.172128 4.548852 25 S 11.123244 15.985492 9.843328 26 Au 10.389331 6.730665 6.823920 27 S 14.285235 5.675421 10.057263 28 Au 12.795627 6.172282 5.760014 29 S 14.746930 5.164126 4.783338 30 S 16.273310 9.869815 9.438323 31 Au 8.230602 5.714985 8.144657 32 S 6.514586 4.254932 9.019860 33 S 6.669111 4.689895 3.808291 34 S 7.098504 15.484986 3.966579 35 Au 9.821306 8.084321 9.268852 36 S 9.455061 6.790756 11.287676 37 Au 9.689925 8.351829 4.637404 38 S 10.381174 7.185199 2.597109 39 Au 7.083723 13.448445 8.152651 40 Au 5.540096 9.419166 5.497289 41 S 3.702048 8.277445 4.447494 42 S 6.523465 15.659473 8.955053 43 Au 5.337682 6.248598 9.410755 44 Au 5.198985 6.500547 4.106378 45 Au 8.819463 15.803626 9.414760 46 Au 9.405040 15.812296 4.295611 47 Au 15.238799 7.808899 9.855926 48 Au 15.515645 7.388915 4.687218 49 Au 10.703251 5.185109 3.795255 50 S 11.007327 2.995905 4.610960 51 Au 10.858415 3.106776 6.941680 52 Au 10.333130 4.895074 10.197364 53 S 10.806391 2.787669 9.260943 54 Au 13.978908 12.824485 4.026036 55 S 15.817992 13.921596 5.010521 56 Au 15.425966 13.953121 7.319710 57 Au 13.703856 12.840932 10.450922 58 S 15.441249 14.205945 9.648120 59 Au 5.638429 11.775943 3.652049 60 S 3.536099 12.451959 4.477991 61 Au 3.680869 12.491808 6.818146 62 Au 5.440563 11.987556 10.131109 63 S 3.444980 12.743814 9.132593 64 Au 10.009855 9.877235 7.069174 65 C 3.380498 8.958390 2.774103 66 C 7.354578 4.940928 2.121172 67 C 4.586181 8.656847 11.540939 68 C 6.947095 3.647034 10.701039 69 C 2.170430 11.522050 9.631928 70 C 3.398592 14.223977 4.016009 71 C 7.369361 9.432986 1.994784 72 C 8.328895 12.737448 11.765476 73 C 5.710294 15.603617 10.600932 74 C 11.289439 15.561749 11.625561 75 C 12.339816 16.008201 2.826882 76 C 6.993951 14.921144 2.219654 77 C 11.180948 12.495933 2.113145 78 C 15.665181 15.695250 4.566698 79 C 14.893865 15.939686 9.914806 80 C 13.081347 10.198904 12.392623 81 C 16.672696 10.627822 11.063056 82 C 13.751135 5.473715 11.803182 83 C 14.385393 4.678255 3.049634 84 C 16.255771 10.111636 2.932330 85 C 12.062688 7.798676 2.195311 86 C 9.503057 2.085650 4.078479 87 C 12.532799 2.364309 9.708476 88 C 10.740062 7.440930 12.414781 89 H 2.751976 8.237668 2.234759 90 H 4.308829 9.133681 2.220901 91 H 2.842243 9.904920 2.906475 92 H 6.593126 4.619511 1.399044 93 H 8.252166 4.316025 2.028332 94 H 7.626326 5.987289 1.945574 95 H 5.672480 8.629161 11.678162 96 H 4.102240 7.939226 12.215767 97 H 4.215081 9.670920 11.737134 98 H 7.711554 2.869235 10.584763 99 H 6.037307 3.216268 11.139287 100 H 7.327286 4.452200 11.337598 101 H 2.059292 11.587422 10.721863 102 H 2.452922 10.503454 9.342261 103 H 1.228576 11.807954 9.146743 104 H 2.467003 14.606866 4.451894 105 H 3.345363 14.280125 2.921320 106 H 4.252629 14.802116 4.386564 107 H 7.019028 8.806474 2.823956 108 H 8.333541 9.053485 1.633733 109 H 6.637152 9.434979 1.177384 110 H 8.506476 13.353103 10.874312 111 H 9.288202 12.358560 12.142728 112 H 7.824920 13.326622 12.542574 113 H 6.165879 14.852676 11.254408 114 H 4.655623 15.351596 10.434304 115 H 5.794589 16.600516 11.052716 116 H 10.889403 16.398762 12.212115 117 H 12.358028 15.431327 11.838097 118 H 10.759172 14.637080 11.872719 119 H 12.058550 16.919359 2.283714 120 H 11.919427 15.131635 2.328673 121 H 13.431345 15.919013 2.865725 122 H 5.983632 14.524896 2.056814 123 H 7.727542 14.138597 2.001005 124 H 7.163834 15.792882 1.575300 125 H 11.596447 13.145364 1.331952 126 H 10.715534 13.090080 2.908350 127 H 10.429759 11.826633 1.675685 128 H 15.766572 15.777979 3.477046 129 H 16.492026 16.230040 5.051444 130 H 14.708072 16.111571 4.900344 131 H 13.917111 16.126723 9.455972 132 H 15.652707 16.595058 9.468819 133 H 14.849030 16.111600 10.997446 134 H 12.388121 9.624394 13.017090 135 H 13.837070 10.672265 13.031334 136 H 13.558292 9.541374 11.654611 137 H 16.954466 11.670943 10.873320 138 H 17.526184 10.081901 11.485955 139 H 15.826082 10.588752 11.754202 140 H 12.832336 4.873895 11.819057 141 H 13.567807 6.439349 12.282901 142 H 14.561716 4.955522 12.331666 143 H 13.817484 3.740373 3.087127 144 H 15.341590 4.520067 2.535451 145 H 13.796100 5.439239 2.529625 146 H 16.466325 11.188253 2.904871 147 H 15.261500 9.921359 2.513849 148 H 17.018930 9.565618 2.362317 149 H 12.703134 7.829173 3.085079 150 H 11.961092 8.811450 1.787050 151 H 12.490318 7.131358 1.436048 152 H 8.588356 2.572348 4.434648 153 H 9.573259 1.067546 4.481474 154 H 9.511326 2.049640 2.981958 155 H 13.236240 3.135793 9.378206 156 H 12.770375 1.407550 9.226283 157 H 12.576289 2.247210 10.798647 158 H 11.683653 7.583045 11.882303 159 H 10.869559 6.746381 13.254518 160 H 10.372414 8.409647 12.777156 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000116 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.242424 Norm of Displacement of Cartesian Coordinates: 0.422809 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 171 -18979.0051679 -0.0001572 0.000821 0.117256 Step 171 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.157173E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.821391E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.117256E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601445Ha -20.4190345Ha 1.49E-02 75.7m 1 Ef -18978.595104Ha -20.4126939Ha 1.16E-02 75.7m 2 Ef -18978.603137Ha -20.4207269Ha 2.54E-03 75.8m 3 Ef -18978.602431Ha -20.4200205Ha 1.23E-03 75.8m 4 Ef -18978.602325Ha -20.4199150Ha 8.46E-04 75.8m 5 Ef -18978.602285Ha -20.4198747Ha 5.60E-04 75.8m 6 Ef -18978.602285Ha -20.4198747Ha 9.07E-05 75.8m 7 Ef -18978.602303Ha -20.4198933Ha 4.04E-05 75.9m 8 Ef -18978.602308Ha -20.4198983Ha 1.93E-05 75.9m 9 Ef -18978.602310Ha -20.4198998Ha 1.10E-05 75.9m 10 Ef -18978.602311Ha -20.4199006Ha 6.56E-06 75.9m 11 Ef -18978.602311Ha -20.4199014Ha 2.56E-06 75.9m 12 Ef -18978.602312Ha -20.4199018Ha 1.20E-06 76.0m 13 Ef -18978.602312Ha -20.4199019Ha 7.32E-07 76.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17096Ha -4.652eV Energy of Lowest Unoccupied Molecular Orbital: -0.12141Ha -3.304eV 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 15.719582 19.684487 17.687141 0.000303 -0.002107 -0.000219 df S 13.802965 21.302192 21.507231 -0.000473 0.001009 -0.000105 df Au 16.833307 20.887228 8.696301 -0.000387 -0.000253 -0.000227 df S 14.394817 21.119279 4.780896 -0.000296 -0.000115 0.000555 df Au 18.099893 24.165845 13.088474 -0.001142 -0.000772 -0.000338 df Au 21.891722 26.447605 16.231270 0.001594 0.002064 0.003119 df Au 13.875026 25.583005 10.124547 -0.000641 0.003678 -0.000144 df Au 14.512467 15.488688 12.928899 -0.001582 -0.000332 0.000130 df Au 10.555322 17.780970 15.794424 -0.003876 -0.002365 0.000759 df Au 15.375290 11.035226 10.060158 -0.003900 -0.002311 0.000180 df Au 23.163687 22.294105 13.443192 -0.001518 0.001146 -0.001022 df Au 26.539760 19.818737 16.355214 -0.004448 0.001307 -0.000590 df Au 22.353040 26.589033 10.804156 0.000412 -0.003284 -0.000031 df Au 27.277878 19.665573 11.028343 0.004025 -0.001308 0.000712 df Au 13.586935 20.949376 12.905033 0.000454 -0.000002 0.000415 df S 7.784381 15.505854 18.566849 -0.000356 -0.000009 -0.000749 df S 30.947908 18.088291 8.848775 0.000681 0.000104 -0.001376 df Au 23.754051 16.361092 13.312062 0.000276 -0.001557 0.000832 df Au 20.979676 20.028879 18.070597 -0.005976 0.002471 0.001662 df S 22.901550 21.736379 21.869060 0.001716 -0.000716 -0.000663 df Au 22.027645 19.622042 9.000890 -0.000478 0.000393 -0.000080 df S 23.703189 21.654468 5.204877 0.000551 -0.000132 0.000131 df Au 23.522133 11.970553 16.311400 0.003814 -0.001684 0.000509 df S 22.149221 30.575786 8.606481 0.000715 0.000316 -0.000008 df S 21.023691 30.202136 18.607816 -0.000782 0.000635 -0.001899 df Au 19.619519 12.708614 12.883904 0.000974 0.000835 -0.000997 df S 26.963400 10.759176 19.033689 -0.000256 0.000772 0.001885 df Au 24.171812 11.656860 10.893226 -0.004557 0.001623 -0.000724 df S 27.867129 9.749830 9.068049 0.000084 0.000361 0.000511 df S 30.760796 18.665815 17.790667 0.000666 0.000075 -0.000299 df Au 15.541502 10.797358 15.383397 0.002844 0.003090 -0.000801 df S 12.306309 8.024771 17.029878 0.000168 0.000227 0.000337 df S 12.601726 8.864028 7.171757 -0.000284 0.000017 0.000088 df S 13.421744 29.273346 7.503869 -0.000094 -0.000450 -0.000091 df Au 18.528600 15.269901 17.504889 0.001544 0.000026 0.000941 df S 17.823278 12.842077 21.326952 -0.000430 0.000048 -0.000077 df Au 18.308309 15.780757 8.757794 0.000432 0.000084 0.000876 df S 19.619395 13.567329 4.909778 -0.000282 -0.000344 -0.000499 df Au 13.387497 25.409832 15.405134 0.000634 -0.003837 -0.000263 df Au 10.460907 17.798987 10.382440 0.003746 0.002052 -0.000998 df S 6.999253 15.635375 8.390514 0.000405 0.000785 -0.000465 df S 12.336560 29.589306 16.926547 0.000216 0.000040 0.000281 df Au 10.088440 11.789402 17.782347 0.000002 -0.000259 -0.000201 df Au 9.828851 12.287439 7.734843 0.000216 -0.000312 -0.000029 df Au 16.674007 29.862186 17.794967 -0.000267 0.000184 -0.000110 df Au 17.780274 29.893515 8.126460 -0.000219 0.000438 0.000051 df Au 28.786004 14.781504 18.614587 -0.000147 -0.000259 -0.000315 df Au 29.319411 13.951859 8.867889 -0.000579 -0.000440 0.000278 df Au 20.225699 9.790708 7.176955 0.000313 0.000226 -0.000182 df S 20.803807 5.657270 8.723850 0.000409 0.000023 0.000191 df Au 20.524033 5.875093 13.130848 -0.000251 0.000173 0.000126 df Au 19.518180 9.261979 19.284298 0.000002 0.000151 -0.000169 df S 20.427508 5.279385 17.517006 0.000544 -0.000169 0.000034 df Au 26.412997 24.235438 7.610139 -0.000196 0.000368 -0.000098 df S 29.892021 26.302641 9.472642 0.000287 0.000179 0.000034 df Au 29.147511 26.367651 13.834409 -0.000290 0.000001 -0.000298 df Au 25.891876 24.250383 19.744506 0.001159 -0.001134 -0.000474 df S 29.168969 26.843398 18.233783 -0.000066 0.000322 -0.000093 df Au 10.652993 22.258105 6.895883 0.000170 0.000259 -0.000010 df S 6.682862 23.530612 8.463901 0.000016 -0.000131 -0.000344 df Au 6.962622 23.600134 12.885872 0.000040 0.000014 0.000003 df Au 10.295142 22.647409 19.150924 0.000278 -0.000024 0.000211 df S 6.518666 24.068504 17.262442 -0.000238 -0.000310 0.000249 df Au 18.904762 18.662926 13.350521 0.004116 -0.000103 -0.001696 df C 6.376997 16.937074 5.240644 0.000053 -0.000000 0.001344 df C 13.911431 9.339077 3.989660 -0.000051 -0.000100 -0.000046 df C 8.704362 16.340600 21.815258 0.000140 0.000285 0.000710 df C 13.129657 6.858804 20.199039 0.000038 -0.000122 0.000220 df C 4.113610 21.758184 18.206183 0.000306 0.000381 -0.000147 df C 6.421389 26.879682 7.593831 0.000129 -0.000158 0.000098 df C 13.927910 17.838447 3.756400 0.000101 0.000312 0.000087 df C 15.757659 24.071153 22.232515 -0.000401 -0.000344 -0.000008 df C 10.802366 29.479300 20.037468 0.000309 0.000025 -0.000176 df C 21.334523 29.388268 21.973732 -0.000167 -0.000138 0.000449 df C 23.328392 30.263931 5.352568 -0.000014 0.000024 0.000110 df C 13.219602 28.218427 4.200125 -0.000053 -0.000108 0.000047 df C 21.120451 23.621193 3.992897 -0.000222 0.000091 -0.000024 df C 29.610481 29.654353 8.631734 -0.000131 -0.000395 0.000195 df C 28.133571 30.119756 18.742947 -0.000410 0.000622 0.000050 df C 24.760014 19.240746 23.411738 0.000443 -0.000492 0.000113 df C 31.530187 20.096896 20.858082 -0.000453 0.001122 0.000107 df C 25.939054 10.409558 22.326356 -0.000575 -0.000966 -0.001397 df C 27.188387 8.812581 5.795239 0.000228 0.000241 -0.000025 df C 30.707543 19.095103 5.539705 0.000053 -0.000021 0.000892 df C 22.796306 14.731462 4.153165 0.000036 -0.000047 0.000025 df C 17.961093 3.930943 7.724348 -0.000585 -0.000313 -0.000288 df C 23.692497 4.488799 18.356808 -0.000639 0.000136 0.000003 df C 20.228763 14.112528 23.462929 0.000416 -0.000547 0.000489 df H 5.208008 15.569394 4.207599 0.000091 -0.000071 -0.000174 df H 8.128600 17.300300 4.200894 0.000123 -0.000130 -0.000120 df H 5.337517 18.710779 5.503763 -0.000157 -0.000149 0.000010 df H 12.477579 8.733768 2.618625 0.000030 0.000046 0.000010 df H 15.606595 8.155583 3.821829 0.000052 0.000024 0.000026 df H 14.428310 11.316026 3.660517 0.000024 0.000043 -0.000018 df H 10.758667 16.278643 22.060397 0.000013 -0.000041 -0.000049 df H 7.792724 14.987480 23.095651 0.000035 -0.000018 -0.000062 df H 8.012740 18.259385 22.190513 0.000007 -0.000055 -0.000069 df H 14.574018 5.390610 19.967806 -0.000007 0.000024 -0.000004 df H 11.412356 6.039502 21.026004 -0.000019 0.000064 -0.000032 df H 13.850568 8.373294 21.409259 0.000037 0.000004 -0.000059 df H 3.905316 21.880154 20.266147 -0.000006 -0.000003 0.000035 df H 4.647209 19.833765 17.657196 -0.000023 0.000002 0.000080 df H 2.332470 22.298438 17.291809 -0.000002 -0.000006 0.000067 df H 4.660971 27.602707 8.418383 -0.000007 0.000014 0.000000 df H 6.319052 26.987267 5.525258 -0.000042 -0.000013 -0.000032 df H 8.034936 27.972576 8.294117 -0.000058 -0.000008 0.000030 df H 13.265477 16.649042 5.318955 -0.000022 -0.000018 0.000009 df H 15.750947 17.124944 3.072943 0.000005 -0.000027 0.000003 df H 12.545066 17.845094 2.210982 0.000054 -0.000050 -0.000022 df H 16.081420 25.241545 20.551140 0.000076 0.000000 -0.000021 df H 17.575875 23.354352 22.930939 0.000081 0.000074 -0.000069 df H 14.813896 25.176841 23.712275 0.000041 0.000040 -0.000041 df H 11.665519 28.060535 21.271108 -0.000052 -0.000021 -0.000012 df H 8.809701 29.000232 19.723686 -0.000030 0.000035 0.000012 df H 10.958116 31.362695 20.893145 -0.000025 -0.000000 0.000038 df H 20.581135 30.967581 23.087423 0.000028 -0.000010 -0.000057 df H 23.352988 29.136276 22.376198 0.000021 -0.000004 -0.000024 df H 20.328029 27.641668 22.433144 0.000042 0.000060 -0.000068 df H 22.797179 31.984316 4.323685 -0.000004 -0.000020 -0.000013 df H 22.534132 28.606388 4.412365 -0.000010 -0.000072 -0.000046 df H 25.390808 30.094830 5.427257 -0.000025 0.000009 -0.000018 df H 11.308175 27.475588 3.892143 -0.000018 0.000116 0.000007 df H 14.601620 26.737052 3.781428 -0.000016 -0.000011 0.000017 df H 13.544297 29.868471 2.987200 0.000002 0.000015 -0.000002 df H 21.903604 24.853443 2.519904 0.000002 -0.000001 -0.000030 df H 20.241811 24.738563 5.499966 0.000087 0.000007 -0.000009 df H 19.702797 22.355972 3.164030 0.000005 0.000024 -0.000006 df H 29.804105 29.808913 6.572601 0.000101 -0.000003 -0.000020 df H 31.173750 30.662820 9.548672 -0.000013 0.000081 -0.000035 df H 27.802258 30.444223 9.259449 0.000004 0.000057 -0.000016 df H 26.286243 30.472233 17.878844 0.000046 -0.000044 -0.000063 df H 29.566308 31.359043 17.899692 -0.000032 0.000017 -0.000005 df H 28.051164 30.441195 20.789525 -0.000026 0.000039 0.000036 df H 23.459443 18.150072 24.598177 -0.000005 0.000044 0.000086 df H 26.183097 20.147314 24.615741 -0.000040 0.000073 -0.000014 df H 25.666379 18.002626 22.016139 0.000005 -0.000002 0.000003 df H 32.069612 22.065914 20.498020 0.000324 -0.000213 -0.000127 df H 33.138410 19.057942 21.656429 -0.000003 -0.000105 0.000002 df H 29.930784 20.034568 22.165092 0.000032 -0.000559 0.000109 df H 24.234599 9.228840 22.362593 0.000195 0.000311 -0.000012 df H 25.543568 12.239706 23.202097 0.000566 -0.000060 0.000120 df H 27.481621 9.481836 23.359188 0.000253 0.000289 0.000219 df H 26.123032 7.035962 5.875591 -0.000083 -0.000027 -0.000064 df H 28.996710 8.515655 4.825370 0.000001 -0.000071 0.000008 df H 26.069374 10.241900 4.805807 -0.000090 -0.000087 0.000023 df H 31.099398 21.130683 5.484349 0.000070 -0.000025 -0.000032 df H 28.827600 18.729260 4.753448 -0.000029 -0.000086 -0.000110 df H 32.148161 18.067725 4.455612 0.000048 0.000008 -0.000034 df H 24.003312 14.794886 5.836656 -0.000006 0.000091 0.000043 df H 22.600921 16.643718 3.378279 0.000023 0.000009 0.000039 df H 23.609959 13.470123 2.721756 0.000010 0.000044 0.000001 df H 16.233302 4.849485 8.400244 0.000051 0.000029 -0.000033 df H 18.100252 2.008372 8.487909 0.000016 -0.000002 -0.000060 df H 17.973702 3.860403 5.652335 0.000077 0.000072 -0.000019 df H 25.018423 5.948430 17.727785 0.000111 -0.000097 -0.000205 df H 24.143016 2.679705 17.448829 0.000047 -0.000013 -0.000040 df H 23.781263 4.271771 20.417229 -0.000086 -0.000146 -0.000039 df H 22.015919 14.381329 22.464148 -0.000105 -0.000024 -0.000019 df H 20.467676 12.819983 25.066457 -0.000233 0.000084 -0.000032 df H 19.515744 15.948166 24.115228 0.000092 0.000185 -0.000237 df binding energy -20.8229378Ha -566.62121eV -13066.852kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2826065Ha Electrostatic = 5.2158423Ha Exchange-correlation = 7.3409399Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4030358Ha ===================== Total DFT-D energy = -18979.0053479Ha Total Energy Binding E Time Iter Ef -18979.005348Ha -20.8229378Ha 76.1m 15 Df binding energy extrapolated to T=0K -20.8229378 Ha -566.62121 eV Evaluating last optimization step: Predicted energy change = -0.000116 Ha Actual energy change = -0.000180 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.318444 10.416582 9.359632 2 S 7.304215 11.272635 11.381137 3 Au 8.907803 11.053045 4.601884 4 S 7.617409 11.175841 2.529941 5 Au 9.578051 12.788014 6.926122 6 Au 11.584600 13.995470 8.589218 7 Au 7.342348 13.537943 5.357680 8 Au 7.679667 8.196261 6.841679 9 Au 5.585636 9.409284 8.358049 10 Au 8.136253 5.839590 5.323606 11 Au 12.257695 11.797532 7.113831 12 Au 14.044236 10.487624 8.654806 13 Au 11.828720 14.070310 5.717313 14 Au 14.434831 10.406573 5.835948 15 Au 7.189897 11.085932 6.829050 16 S 4.119317 8.205344 9.825154 17 S 16.376928 9.571911 4.682570 18 Au 12.570103 8.657917 7.044440 19 Au 11.101967 10.598826 9.562548 20 S 12.118979 11.502397 11.572608 21 Au 11.656528 10.383537 4.763066 22 S 12.543188 11.459051 2.754302 23 Au 12.447377 6.334544 8.631621 24 S 11.720863 16.180009 4.554354 25 S 11.125258 15.982282 9.846832 26 Au 10.382202 6.725109 6.817869 27 S 14.268417 5.693511 10.072194 28 Au 12.791172 6.168545 5.764447 29 S 14.746649 5.159388 4.798605 30 S 16.277912 9.877524 9.414415 31 Au 8.224209 5.713716 8.140543 32 S 6.512218 4.246526 9.011824 33 S 6.668546 4.690642 3.795130 34 S 7.102481 15.490787 3.970876 35 Au 9.804913 8.080483 9.263188 36 S 9.431672 6.795735 11.285737 37 Au 9.688340 8.350817 4.634425 38 S 10.382137 7.179521 2.598142 39 Au 7.084358 13.446304 8.152046 40 Au 5.535673 9.418818 5.494151 41 S 3.703845 8.273884 4.440069 42 S 6.528226 15.657987 8.957143 43 Au 5.338572 6.238683 9.410013 44 Au 5.201204 6.502233 4.093103 45 Au 8.823505 15.802388 9.416691 46 Au 9.408916 15.818967 4.300338 47 Au 15.232897 7.822035 9.850415 48 Au 15.515164 7.383006 4.692685 49 Au 10.702979 5.181020 3.797881 50 S 11.008901 2.993698 4.616463 51 Au 10.860851 3.108965 6.948545 52 Au 10.328576 4.901228 10.204811 53 S 10.809772 2.793730 9.269600 54 Au 13.977156 12.824841 4.027112 55 S 15.818176 13.918758 5.012706 56 Au 15.424198 13.953160 7.320854 57 Au 13.701391 12.832750 10.448343 58 S 15.435554 14.204915 9.648902 59 Au 5.637321 11.778482 3.649144 60 S 3.536418 12.451864 4.478904 61 Au 3.684461 12.488653 6.818910 62 Au 5.447955 11.984493 10.134232 63 S 3.449530 12.736504 9.134891 64 Au 10.003969 9.875995 7.064792 65 C 3.374561 8.962714 2.773229 66 C 7.361612 4.942026 2.111237 67 C 4.606150 8.647073 11.544137 68 C 6.947915 3.629523 10.688871 69 C 2.176829 11.513935 9.634297 70 C 3.398053 14.224115 4.018483 71 C 7.370333 9.439700 1.987802 72 C 8.338594 12.737906 11.764941 73 C 5.716366 15.599774 10.603371 74 C 11.289743 15.551602 11.627998 75 C 12.344853 16.014983 2.832457 76 C 6.995512 14.932548 2.222610 77 C 11.176462 12.499797 2.112950 78 C 15.669192 15.692408 4.567717 79 C 14.887645 15.938689 9.918341 80 C 13.102435 10.181765 12.388958 81 C 16.685056 10.634819 11.037622 82 C 13.726356 5.508501 11.814599 83 C 14.387475 4.663417 3.066709 84 C 16.249732 10.104693 2.931486 85 C 12.063286 7.795554 2.197760 86 C 9.504601 2.080166 4.087549 87 C 12.537529 2.375370 9.714005 88 C 10.704600 7.468028 12.416047 89 H 2.755959 8.238968 2.226565 90 H 4.301470 9.154924 2.223018 91 H 2.824492 9.901318 2.912466 92 H 6.602850 4.621711 1.385717 93 H 8.258655 4.315749 2.022425 94 H 7.635133 5.988183 1.937062 95 H 5.693241 8.614287 11.673860 96 H 4.123732 7.931033 12.221692 97 H 4.240160 9.662451 11.742714 98 H 7.712238 2.852588 10.566508 99 H 6.039159 3.195967 11.126482 100 H 7.329405 4.430956 11.329292 101 H 2.066604 11.578479 10.724383 102 H 2.459197 10.495577 9.343786 103 H 1.234290 11.799825 9.150431 104 H 2.466480 14.606724 4.454816 105 H 3.343898 14.281047 2.923841 106 H 4.251905 14.802450 4.389058 107 H 7.019788 8.810294 2.814670 108 H 8.335042 9.062130 1.626131 109 H 6.638563 9.443217 1.170001 110 H 8.509921 13.357250 10.875195 111 H 9.300752 12.358591 12.134531 112 H 7.839176 13.323011 12.547995 113 H 6.173127 14.848995 11.256186 114 H 4.661893 15.346262 10.437325 115 H 5.798785 16.596423 11.056176 116 H 10.891068 16.387338 12.217338 117 H 12.357869 15.418253 11.840974 118 H 10.757129 14.627341 11.871109 119 H 12.063748 16.925371 2.287995 120 H 11.924549 15.137849 2.334923 121 H 13.436237 15.925498 2.871981 122 H 5.984029 14.539455 2.059633 123 H 7.726845 14.148639 2.001045 124 H 7.167333 15.805714 1.580758 125 H 11.590888 13.151876 1.333476 126 H 10.711505 13.091084 2.910456 127 H 10.426271 11.830271 1.674333 128 H 15.771653 15.774197 3.478070 129 H 16.496438 16.226066 5.052940 130 H 14.712321 16.110389 4.899890 131 H 13.910081 16.125211 9.461077 132 H 15.645816 16.594491 9.472109 133 H 14.844037 16.108787 11.001343 134 H 12.414203 9.604604 13.016795 135 H 13.855498 10.661499 13.026089 136 H 13.582063 9.526579 11.650439 137 H 16.970508 11.676779 10.847085 138 H 17.536091 10.085029 11.460089 139 H 15.838689 10.601837 11.729262 140 H 12.824397 4.883692 11.833775 141 H 13.517074 6.476974 12.278021 142 H 14.542648 5.017572 12.361150 143 H 13.823713 3.723271 3.109229 144 H 15.344398 4.506291 2.553476 145 H 13.795319 5.419780 2.543124 146 H 16.457093 11.181876 2.902192 147 H 15.254909 9.911097 2.515416 148 H 17.012074 9.561028 2.357808 149 H 12.702006 7.829116 3.088625 150 H 11.959893 8.807477 1.787708 151 H 12.493852 7.128082 1.440291 152 H 8.590294 2.566237 4.445218 153 H 9.578241 1.062785 4.491608 154 H 9.511274 2.042837 2.991087 155 H 13.239179 3.147774 9.381140 156 H 12.775934 1.418039 9.233523 157 H 12.584502 2.260524 10.804332 158 H 11.650323 7.610271 11.887515 159 H 10.831028 6.784043 13.264598 160 H 10.327287 8.439406 12.761229 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000112 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.222500 Norm of Displacement of Cartesian Coordinates: 0.358965 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 172 -18979.0053479 -0.0001800 0.000839 0.101450 Step 172 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.179974E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.838981E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.101450E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601546Ha -20.4191359Ha 1.49E-02 76.2m 1 Ef -18978.595029Ha -20.4126194Ha 1.16E-02 76.2m 2 Ef -18978.603063Ha -20.4206533Ha 2.54E-03 76.2m 3 Ef -18978.602357Ha -20.4199468Ha 1.23E-03 76.2m 4 Ef -18978.602251Ha -20.4198410Ha 8.50E-04 76.2m 5 Ef -18978.602211Ha -20.4198008Ha 5.67E-04 76.3m 6 Ef -18978.602210Ha -20.4198000Ha 9.06E-05 76.3m 7 Ef -18978.602229Ha -20.4198189Ha 4.00E-05 76.3m 8 Ef -18978.602234Ha -20.4198235Ha 1.87E-05 76.3m 9 Ef -18978.602235Ha -20.4198248Ha 1.08E-05 76.3m 10 Ef -18978.602236Ha -20.4198257Ha 6.59E-06 76.4m 11 Ef -18978.602237Ha -20.4198268Ha 2.44E-06 76.4m 12 Ef -18978.602237Ha -20.4198273Ha 1.06E-06 76.4m 13 Ef -18978.602237Ha -20.4198274Ha 6.52E-07 76.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17097Ha -4.652eV Energy of Lowest Unoccupied Molecular Orbital: -0.12143Ha -3.304eV 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 15.727227 19.698805 17.681221 0.000499 -0.002426 -0.000073 df S 13.819467 21.305994 21.509529 -0.000468 0.000923 -0.000127 df Au 16.830201 20.880325 8.693166 -0.000371 -0.000463 -0.000241 df S 14.395367 21.125192 4.777387 -0.000318 -0.000030 0.000672 df Au 18.095282 24.166186 13.079722 -0.001013 -0.000736 -0.000377 df Au 21.881095 26.443442 16.229550 0.001405 0.002003 0.003157 df Au 13.868289 25.586555 10.120059 -0.000762 0.003900 -0.000374 df Au 14.500107 15.488243 12.920802 -0.001932 -0.000037 0.000230 df Au 10.560697 17.774835 15.796102 -0.003612 -0.002383 0.000684 df Au 15.362002 11.029992 10.056018 -0.003920 -0.002423 0.000246 df Au 23.153942 22.291768 13.433919 -0.001498 0.000891 -0.001295 df Au 26.527606 19.816304 16.349034 -0.004589 0.001236 -0.000731 df Au 22.348289 26.591346 10.800918 0.000397 -0.003391 -0.000101 df Au 27.276986 19.660396 11.028318 0.004006 -0.001307 0.000853 df Au 13.576482 20.950651 12.897132 0.000256 -0.000124 0.000177 df S 7.802722 15.492908 18.580182 -0.000444 -0.000228 -0.000650 df S 30.949904 18.081532 8.853874 0.000884 0.000219 -0.001357 df Au 23.744744 16.361369 13.307794 0.000496 -0.001354 0.000959 df Au 20.988397 19.996183 18.064799 -0.006360 0.002237 0.001577 df S 22.918746 21.704750 21.862655 0.002153 -0.000767 -0.000735 df Au 22.030846 19.619930 8.995370 -0.000205 0.000532 0.000041 df S 23.697249 21.659494 5.198708 0.000453 -0.000152 0.000076 df Au 23.507264 11.979001 16.314594 0.004062 -0.001732 0.000853 df S 22.151929 30.585404 8.612213 0.000606 0.000504 0.000022 df S 21.027418 30.199476 18.613125 -0.001089 0.000820 -0.001891 df Au 19.607141 12.699616 12.875234 0.000641 0.000504 -0.001177 df S 26.938025 10.779429 19.047910 -0.000569 0.000377 0.001566 df Au 24.164680 11.651541 10.898378 -0.004677 0.001550 -0.000827 df S 27.866089 9.742885 9.087559 0.000122 0.000473 0.000556 df S 30.763265 18.674864 17.759818 0.000818 0.000647 -0.000616 df Au 15.533454 10.795355 15.379145 0.002925 0.003167 -0.000831 df S 12.305736 8.009942 17.018610 0.000145 0.000523 0.000429 df S 12.602003 8.867050 7.149800 -0.000377 0.000248 0.000053 df S 13.425691 29.281362 7.508670 0.000015 -0.000566 -0.000060 df Au 18.498089 15.267027 17.495859 0.001548 0.000486 0.001317 df S 17.792038 12.849757 21.322952 -0.000641 0.000060 -0.000228 df Au 18.303643 15.780258 8.752825 0.000338 0.000202 0.000783 df S 19.621363 13.560036 4.913579 -0.000229 -0.000446 -0.000291 df Au 13.387770 25.408624 15.403275 0.000625 -0.003843 -0.000265 df Au 10.452114 17.801484 10.379186 0.003921 0.002092 -0.000913 df S 7.001269 15.628839 8.379528 0.000825 0.000432 -0.000570 df S 12.343961 29.588876 16.929026 0.000269 0.000125 0.000250 df Au 10.094713 11.772899 17.784300 0.000028 -0.000380 -0.000269 df Au 9.832178 12.291275 7.713673 0.000043 -0.000044 0.000090 df Au 16.680783 29.859296 17.800264 0.000025 0.000149 -0.000042 df Au 17.783118 29.900902 8.134230 -0.000274 0.000405 0.000114 df Au 28.773995 14.797101 18.606553 -0.000260 -0.000185 -0.000068 df Au 29.320097 13.943537 8.880185 -0.000598 -0.000564 0.000330 df Au 20.225062 9.785313 7.182657 0.000282 0.000214 -0.000185 df S 20.805905 5.653650 8.729899 0.000372 0.000176 -0.000151 df Au 20.528335 5.871854 13.139706 -0.000151 0.000030 0.000125 df Au 19.514093 9.270386 19.294918 0.000221 -0.000050 -0.000128 df S 20.431345 5.286290 17.529842 0.000455 -0.000315 0.000210 df Au 26.409376 24.233752 7.611920 -0.000105 0.000357 -0.000091 df S 29.889798 26.297278 9.478209 0.000261 0.000119 0.000141 df Au 29.149406 26.370786 13.840025 -0.000105 0.000046 -0.000248 df Au 25.888661 24.241955 19.740537 0.000858 -0.001102 -0.000455 df S 29.163272 26.843761 18.238727 -0.000113 0.000350 -0.000152 df Au 10.653020 22.261431 6.890655 0.000208 0.000300 -0.000107 df S 6.685871 23.530784 8.466873 0.000108 -0.000188 -0.000242 df Au 6.969336 23.595734 12.888183 0.000045 0.000022 -0.000157 df Au 10.306973 22.644826 19.155618 0.000456 -0.000057 0.000270 df S 6.524792 24.057595 17.266626 -0.000455 -0.000277 0.000247 df Au 18.894773 18.662295 13.343557 0.004079 -0.000032 -0.001616 df C 6.366481 16.941718 5.236839 -0.000253 -0.000112 0.001161 df C 13.924102 9.343260 3.973263 0.000021 -0.000059 -0.000066 df C 8.743892 16.323496 21.823336 0.000161 0.000252 0.000609 df C 13.136358 6.827189 20.179253 0.000047 -0.000115 0.000162 df C 4.123743 21.743224 18.209829 0.000308 0.000355 -0.000124 df C 6.422701 26.880261 7.598316 0.000194 -0.000166 0.000094 df C 13.928609 17.846150 3.745424 0.000158 0.000268 0.000052 df C 15.776304 24.074029 22.235748 -0.000263 -0.000220 -0.000165 df C 10.807758 29.475002 20.039062 0.000333 -0.000012 -0.000159 df C 21.340369 29.378313 21.977007 -0.000079 -0.000221 0.000342 df C 23.331545 30.271201 5.358042 0.000124 0.000063 0.000060 df C 13.225015 28.232770 4.203193 -0.000098 0.000033 0.000082 df C 21.111514 23.625469 3.990026 -0.000429 0.000160 -0.000173 df C 29.613537 29.649007 8.632473 -0.000010 -0.000199 0.000211 df C 28.130240 30.119428 18.754657 -0.000234 0.000724 0.000043 df C 24.791852 19.222737 23.410405 0.000623 -0.000604 0.000005 df C 31.544300 20.099236 20.826892 -0.000087 0.000283 0.000153 df C 25.889591 10.460909 22.334203 -0.000748 -0.000312 -0.001836 df C 27.190092 8.789788 5.817868 -0.000050 0.000012 -0.000143 df C 30.695688 19.082163 5.544273 -0.000008 0.000008 0.001131 df C 22.797261 14.727248 4.156316 0.000054 -0.000002 -0.000002 df C 17.965162 3.921732 7.735347 -0.000634 -0.000319 -0.000239 df C 23.699490 4.504231 18.365353 -0.000666 -0.000042 -0.000169 df C 20.175387 14.168534 23.458078 0.000678 -0.000272 0.000932 df H 5.214370 15.568175 4.193138 0.000163 -0.000052 -0.000148 df H 8.115130 17.335381 4.203409 0.000141 -0.000029 0.000036 df H 5.307524 18.702379 5.509811 -0.000055 -0.000173 -0.000010 df H 12.494299 8.740004 2.596898 0.000014 0.000020 -0.000002 df H 15.617768 8.156855 3.811294 0.000015 -0.000010 0.000034 df H 14.444098 11.319786 3.646818 -0.000004 0.000034 -0.000013 df H 10.799457 16.254122 22.055920 0.000011 -0.000064 -0.000038 df H 7.835798 14.973122 23.109185 0.000038 -0.000012 -0.000036 df H 8.060505 18.244238 22.203715 -0.000024 -0.000050 -0.000054 df H 14.580964 5.361216 19.935969 -0.000021 0.000026 -0.000005 df H 11.421976 6.001358 21.005835 -0.000002 0.000040 -0.000002 df H 13.859390 8.334403 21.397232 0.000036 0.000002 -0.000048 df H 3.917032 21.863344 20.270036 -0.000009 0.000015 0.000032 df H 4.658811 19.819971 17.658410 -0.000029 0.000009 0.000056 df H 2.341416 22.283030 17.297496 0.000001 0.000012 0.000073 df H 4.662427 27.602850 8.423771 -0.000034 0.000043 -0.000018 df H 6.318705 26.988327 5.529850 -0.000070 -0.000015 -0.000027 df H 8.036326 27.973454 8.297871 -0.000059 -0.000012 0.000031 df H 13.266453 16.653388 5.305479 -0.000041 -0.000016 -0.000002 df H 15.751732 17.134789 3.060038 -0.000008 -0.000020 0.000005 df H 12.545028 17.855551 2.200659 0.000027 -0.000051 -0.000005 df H 16.091304 25.252078 20.558291 0.000041 0.000009 0.000013 df H 17.597391 23.353101 22.922346 0.000057 0.000047 -0.000007 df H 14.839741 25.171186 23.726348 0.000065 -0.000001 0.000018 df H 11.672020 28.056891 21.272667 -0.000064 -0.000015 -0.000012 df H 8.815949 28.993050 19.723865 -0.000042 0.000025 0.000021 df H 10.959521 31.358238 20.895969 -0.000041 0.000017 0.000051 df H 20.589486 30.956118 23.094808 0.000018 0.000005 -0.000019 df H 23.358644 29.123544 22.378337 -0.000004 0.000021 0.000004 df H 20.331863 27.632225 22.433842 0.000010 0.000067 -0.000059 df H 22.799792 31.989898 4.326774 -0.000032 -0.000054 -0.000025 df H 22.537567 28.612283 4.419869 -0.000019 -0.000078 -0.000051 df H 25.393776 30.102097 5.433716 -0.000058 -0.000012 0.000005 df H 11.313649 27.490545 3.893183 -0.000008 0.000067 0.000029 df H 14.606509 26.751227 3.782720 -0.000005 -0.000036 0.000001 df H 13.551706 29.884419 2.993145 0.000044 -0.000015 0.000016 df H 21.893849 24.861238 2.519742 0.000018 -0.000021 0.000004 df H 20.231683 24.738789 5.499282 0.000115 -0.000007 -0.000009 df H 19.696753 22.358668 3.158975 0.000061 -0.000018 0.000002 df H 29.806939 29.800535 6.573106 0.000032 -0.000004 -0.000027 df H 31.177818 30.655946 9.549040 -0.000024 0.000035 -0.000030 df H 27.805563 30.440829 9.258323 -0.000030 0.000011 -0.000079 df H 26.281055 30.473485 17.894697 -0.000023 -0.000066 -0.000014 df H 29.561921 31.359573 17.911420 -0.000060 -0.000031 0.000005 df H 28.050434 30.436567 20.802015 -0.000067 0.000004 0.000035 df H 23.497463 18.130071 24.602268 -0.000023 0.000113 0.000217 df H 26.209594 20.139982 24.612761 -0.000131 0.000094 0.000124 df H 25.703621 17.985811 22.017054 -0.000016 0.000028 -0.000031 df H 32.088258 22.067655 20.468682 0.000028 -0.000097 0.000015 df H 33.147366 19.054003 21.626240 -0.000045 -0.000021 -0.000022 df H 29.943472 20.051417 22.132401 -0.000007 -0.000175 -0.000030 df H 24.215551 9.235771 22.370804 0.000371 -0.000223 0.000085 df H 25.442119 12.293800 23.179138 0.000653 0.000173 0.000158 df H 27.435296 9.576830 23.401435 0.000028 -0.000014 0.000496 df H 26.131782 7.009634 5.907297 0.000028 -0.000034 -0.000004 df H 28.999598 8.494771 4.849438 0.000021 -0.000053 0.000001 df H 26.067512 10.212548 4.822884 -0.000005 -0.000005 0.000032 df H 31.080666 21.118901 5.483974 0.000068 -0.000024 -0.000033 df H 28.814497 18.709059 4.764130 -0.000024 -0.000134 -0.000186 df H 32.134848 18.058029 4.454814 0.000030 -0.000018 -0.000124 df H 24.003010 14.794936 5.840438 -0.000031 0.000094 0.000031 df H 22.598978 16.637941 3.378082 0.000012 0.000025 0.000025 df H 23.613661 13.464762 2.727424 0.000023 0.000046 -0.000008 df H 16.236991 4.836876 8.414525 0.000091 0.000035 -0.000015 df H 18.111260 1.999749 8.498776 0.000081 0.000019 -0.000092 df H 17.974078 3.849998 5.663315 0.000095 0.000012 -0.000025 df H 25.021254 5.966119 17.731759 0.000177 0.000070 -0.000156 df H 24.150752 2.693437 17.461651 -0.000048 -0.000002 0.000019 df H 23.794206 4.293497 20.426275 0.000006 -0.000089 -0.000027 df H 21.962863 14.446632 22.462533 -0.000039 0.000053 -0.000095 df H 20.419678 12.894040 25.075002 -0.000296 0.000033 -0.000074 df H 19.438088 16.003139 24.085683 0.000023 0.000226 -0.000363 df binding energy -20.8231093Ha -566.62587eV -13066.959kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2948630Ha Electrostatic = 5.2281539Ha Exchange-correlation = 7.3409594Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4032818Ha ===================== Total DFT-D energy = -18979.0055193Ha Total Energy Binding E Time Iter Ef -18979.005519Ha -20.8231093Ha 76.5m 15 Df binding energy extrapolated to T=0K -20.8231093 Ha -566.62587 eV Evaluating last optimization step: Predicted energy change = -0.000112 Ha Actual energy change = -0.000171 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322490 10.424159 9.356499 2 S 7.312947 11.274646 11.382352 3 Au 8.906159 11.049392 4.600225 4 S 7.617700 11.178970 2.528084 5 Au 9.575611 12.788195 6.921491 6 Au 11.578977 13.993267 8.588308 7 Au 7.338782 13.539822 5.355305 8 Au 7.673126 8.196025 6.837394 9 Au 5.588480 9.406038 8.358937 10 Au 8.129222 5.836821 5.321416 11 Au 12.252539 11.796295 7.108924 12 Au 14.037805 10.486337 8.651536 13 Au 11.826205 14.071534 5.715599 14 Au 14.434359 10.403834 5.835934 15 Au 7.184365 11.086607 6.824868 16 S 4.129022 8.198494 9.832209 17 S 16.377984 9.568335 4.685268 18 Au 12.565178 8.658064 7.042181 19 Au 11.106581 10.581525 9.559480 20 S 12.128078 11.485659 11.569219 21 Au 11.658221 10.382420 4.760145 22 S 12.540044 11.461711 2.751038 23 Au 12.439508 6.339014 8.633311 24 S 11.722296 16.185099 4.557387 25 S 11.127230 15.980874 9.849641 26 Au 10.375652 6.720347 6.813281 27 S 14.254989 5.704228 10.079720 28 Au 12.787398 6.165730 5.767173 29 S 14.746099 5.155713 4.808929 30 S 16.279219 9.882312 9.398091 31 Au 8.219950 5.712656 8.138293 32 S 6.511915 4.238679 9.005860 33 S 6.668693 4.692241 3.783511 34 S 7.104570 15.495030 3.973417 35 Au 9.788767 8.078963 9.258410 36 S 9.415141 6.799798 11.283621 37 Au 9.685871 8.350553 4.631795 38 S 10.383178 7.175662 2.600154 39 Au 7.084503 13.445665 8.151062 40 Au 5.531020 9.420140 5.492428 41 S 3.704912 8.270426 4.434255 42 S 6.532143 15.657759 8.958455 43 Au 5.341892 6.229950 9.411046 44 Au 5.202965 6.504263 4.081900 45 Au 8.827090 15.800859 9.419494 46 Au 9.410421 15.822876 4.304449 47 Au 15.226542 7.830289 9.846164 48 Au 15.515527 7.378602 4.699191 49 Au 10.702642 5.178165 3.800898 50 S 11.010011 2.991783 4.619663 51 Au 10.863127 3.107251 6.953233 52 Au 10.326414 4.905677 10.210431 53 S 10.811802 2.797384 9.276393 54 Au 13.975240 12.823949 4.028055 55 S 15.817000 13.915920 5.015652 56 Au 15.425201 13.954819 7.323826 57 Au 13.699689 12.828290 10.446242 58 S 15.432539 14.205107 9.651519 59 Au 5.637335 11.780242 3.646378 60 S 3.538011 12.451955 4.480476 61 Au 3.688014 12.486325 6.820133 62 Au 5.454215 11.983126 10.136716 63 S 3.452771 12.730731 9.137105 64 Au 9.998683 9.875661 7.061106 65 C 3.368997 8.965171 2.771216 66 C 7.368317 4.944240 2.102560 67 C 4.627068 8.638022 11.548412 68 C 6.951461 3.612793 10.678401 69 C 2.182191 11.506018 9.636226 70 C 3.398747 14.224421 4.020856 71 C 7.370702 9.443776 1.981993 72 C 8.348460 12.739427 11.766651 73 C 5.719219 15.597499 10.604215 74 C 11.292837 15.546334 11.629731 75 C 12.346522 16.018830 2.835354 76 C 6.998376 14.940139 2.224234 77 C 11.171732 12.502060 2.111431 78 C 15.670809 15.689579 4.568108 79 C 14.885882 15.938515 9.924537 80 C 13.119283 10.172234 12.388253 81 C 16.692525 10.636058 11.021116 82 C 13.700182 5.535674 11.818751 83 C 14.388377 4.651356 3.078683 84 C 16.243458 10.097846 2.933903 85 C 12.063791 7.793324 2.199428 86 C 9.506754 2.075291 4.093369 87 C 12.541230 2.383537 9.718526 88 C 10.676355 7.497665 12.413480 89 H 2.759326 8.238324 2.218913 90 H 4.294342 9.173489 2.224348 91 H 2.808621 9.896873 2.915667 92 H 6.611698 4.625011 1.374219 93 H 8.264567 4.316422 2.016850 94 H 7.643488 5.990173 1.929813 95 H 5.714827 8.601311 11.671490 96 H 4.146525 7.923435 12.228854 97 H 4.265435 9.654435 11.749700 98 H 7.715914 2.837034 10.549660 99 H 6.044249 3.175782 11.115809 100 H 7.334074 4.410376 11.322928 101 H 2.072804 11.569583 10.726441 102 H 2.465337 10.488277 9.344428 103 H 1.239024 11.791671 9.153440 104 H 2.467250 14.606799 4.457668 105 H 3.343715 14.281607 2.926270 106 H 4.252641 14.802914 4.391044 107 H 7.020305 8.812593 2.807539 108 H 8.335457 9.067340 1.619302 109 H 6.638543 9.448751 1.164539 110 H 8.515151 13.362824 10.878979 111 H 9.312138 12.357929 12.129983 112 H 7.852853 13.320018 12.555443 113 H 6.176567 14.847067 11.257011 114 H 4.665199 15.342461 10.437420 115 H 5.799529 16.594065 11.057670 116 H 10.895487 16.381272 12.221246 117 H 12.360862 15.411516 11.842106 118 H 10.759158 14.622344 11.871478 119 H 12.065131 16.928325 2.289630 120 H 11.926367 15.140968 2.338894 121 H 13.437807 15.929343 2.875399 122 H 5.986925 14.547370 2.060184 123 H 7.729432 14.156140 2.001729 124 H 7.171254 15.814153 1.583904 125 H 11.585726 13.156000 1.333390 126 H 10.706146 13.091203 2.910095 127 H 10.423073 11.831698 1.671658 128 H 15.773153 15.769764 3.478338 129 H 16.498591 16.222428 5.053134 130 H 14.714070 16.108593 4.899293 131 H 13.907335 16.125874 9.469466 132 H 15.643495 16.594771 9.478315 133 H 14.843650 16.106337 11.007952 134 H 12.434322 9.594020 13.018960 135 H 13.869520 10.657619 13.024512 136 H 13.601771 9.517681 11.650923 137 H 16.980375 11.677700 10.831560 138 H 17.540831 10.082944 11.444113 139 H 15.845403 10.610753 11.711962 140 H 12.814318 4.887360 11.838119 141 H 13.463389 6.505599 12.265871 142 H 14.518134 5.067840 12.383506 143 H 13.828343 3.709339 3.126007 144 H 15.345926 4.495239 2.566212 145 H 13.794333 5.404248 2.552160 146 H 16.447180 11.175641 2.901994 147 H 15.247975 9.900407 2.521069 148 H 17.005029 9.555898 2.357386 149 H 12.701846 7.829143 3.090627 150 H 11.958864 8.804419 1.787604 151 H 12.495811 7.125245 1.443291 152 H 8.592246 2.559565 4.452775 153 H 9.584066 1.058222 4.497358 154 H 9.511472 2.037331 2.996897 155 H 13.240677 3.157134 9.383243 156 H 12.780028 1.425305 9.240308 157 H 12.591352 2.272021 10.809119 158 H 11.622247 7.644828 11.886660 159 H 10.805628 6.823232 13.269120 160 H 10.286193 8.468496 12.745595 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000116 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.211899 Norm of Displacement of Cartesian Coordinates: 0.293086 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 173 -18979.0055193 -0.0001714 0.000809 0.089088 Step 173 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.171429E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.808530E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.890878E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601657Ha -20.4192468Ha 1.49E-02 76.6m 1 Ef -18978.594980Ha -20.4125704Ha 1.16E-02 76.6m 2 Ef -18978.603017Ha -20.4206065Ha 2.54E-03 76.6m 3 Ef -18978.602308Ha -20.4198976Ha 1.24E-03 76.7m 4 Ef -18978.602201Ha -20.4197911Ha 8.52E-04 76.7m 5 Ef -18978.602161Ha -20.4197508Ha 5.71E-04 76.7m 6 Ef -18978.602159Ha -20.4197494Ha 9.05E-05 76.7m 7 Ef -18978.602179Ha -20.4197686Ha 3.96E-05 76.7m 8 Ef -18978.602183Ha -20.4197728Ha 1.82E-05 76.8m 9 Ef -18978.602184Ha -20.4197741Ha 1.08E-05 76.8m 10 Ef -18978.602185Ha -20.4197752Ha 6.21E-06 76.8m 11 Ef -18978.602186Ha -20.4197764Ha 2.26E-06 76.8m 12 Ef -18978.602187Ha -20.4197770Ha 9.62E-07 76.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17095Ha -4.652eV Energy of Lowest Unoccupied Molecular Orbital: -0.12145Ha -3.305eV 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 15.734462 19.717992 17.677477 0.000624 -0.002726 0.000113 df S 13.832053 21.314385 21.511044 -0.000469 0.000755 -0.000180 df Au 16.828971 20.876391 8.690560 -0.000269 -0.000663 -0.000224 df S 14.396669 21.127360 4.772769 -0.000240 0.000103 0.000689 df Au 18.092106 24.168509 13.073328 -0.000831 -0.000637 -0.000403 df Au 21.869802 26.440726 16.229327 0.001163 0.001923 0.003183 df Au 13.863752 25.590016 10.116346 -0.000835 0.004063 -0.000517 df Au 14.489919 15.490433 12.915108 -0.002224 0.000372 0.000428 df Au 10.568914 17.770112 15.799090 -0.003271 -0.002437 0.000557 df Au 15.350441 11.024507 10.054176 -0.003920 -0.002612 0.000237 df Au 23.146544 22.289960 13.427380 -0.001410 0.000653 -0.001526 df Au 26.515451 19.813985 16.348339 -0.004718 0.001191 -0.000904 df Au 22.344953 26.591638 10.798040 0.000386 -0.003468 -0.000166 df Au 27.273589 19.658701 11.030874 0.003973 -0.001317 0.000879 df Au 13.566934 20.954166 12.889892 -0.000010 -0.000239 -0.000078 df S 7.824935 15.483468 18.597352 -0.000463 -0.000380 -0.000341 df S 30.950112 18.077991 8.866949 0.000936 0.000260 -0.000957 df Au 23.736080 16.362620 13.304317 0.000718 -0.001063 0.001015 df Au 20.996191 19.971701 18.060799 -0.006585 0.002068 0.001526 df S 22.932289 21.687848 21.856333 0.002815 -0.000835 -0.000793 df Au 22.033719 19.615873 8.991059 0.000048 0.000577 0.000076 df S 23.690349 21.660888 5.193388 0.000236 -0.000116 0.000047 df Au 23.495828 11.983544 16.313930 0.004264 -0.001763 0.001223 df S 22.149212 30.588927 8.613658 0.000388 0.000582 0.000037 df S 21.031267 30.200045 18.617977 -0.001300 0.000989 -0.001737 df Au 19.595342 12.692122 12.869874 0.000154 0.000117 -0.001182 df S 26.919913 10.784243 19.048372 -0.000661 -0.000243 0.000759 df Au 24.158858 11.648212 10.900875 -0.004697 0.001438 -0.000909 df S 27.864559 9.738230 9.098173 0.000168 0.000483 0.000486 df S 30.758810 18.677702 17.746140 0.000876 0.001125 -0.000778 df Au 15.528617 10.793625 15.378388 0.003109 0.003227 -0.000808 df S 12.307168 7.996497 17.010613 0.000177 0.000694 0.000562 df S 12.603383 8.871074 7.130359 -0.000380 0.000399 -0.000010 df S 13.425748 29.286199 7.509945 0.000175 -0.000634 0.000056 df Au 18.465780 15.268510 17.488088 0.001531 0.000868 0.001654 df S 17.769846 12.854767 21.317445 -0.000647 -0.000041 -0.000313 df Au 18.297250 15.781252 8.748441 0.000222 0.000383 0.000535 df S 19.623460 13.555814 4.919337 -0.000151 -0.000445 -0.000018 df Au 13.386969 25.410600 15.400749 0.000595 -0.003800 -0.000307 df Au 10.442407 17.808049 10.378210 0.004158 0.002311 -0.000774 df S 7.001661 15.623305 8.370802 0.001075 -0.000110 -0.000254 df S 12.349478 29.591030 16.930155 0.000249 0.000185 0.000163 df Au 10.104666 11.759955 17.789519 0.000027 -0.000420 -0.000349 df Au 9.834683 12.295819 7.695592 -0.000166 0.000235 0.000169 df Au 16.686480 29.856493 17.807103 0.000334 0.000070 0.000024 df Au 17.781516 29.903050 8.139758 -0.000312 0.000334 0.000166 df Au 28.762250 14.801519 18.600356 -0.000342 -0.000117 0.000203 df Au 29.321742 13.938469 8.893726 -0.000532 -0.000512 0.000360 df Au 20.224213 9.781811 7.189007 0.000262 0.000163 -0.000148 df S 20.807211 5.650910 8.733291 0.000182 0.000270 -0.000476 df Au 20.532333 5.865842 13.145264 -0.000068 -0.000126 0.000064 df Au 19.512203 9.275527 19.302085 0.000360 -0.000238 -0.000066 df S 20.434413 5.290073 17.538889 0.000188 -0.000353 0.000301 df Au 26.405028 24.228309 7.613617 0.000004 0.000270 -0.000121 df S 29.884341 26.290781 9.484723 0.000172 -0.000052 0.000260 df Au 29.153554 26.373924 13.848053 0.000117 0.000130 -0.000098 df Au 25.886819 24.240947 19.739183 0.000504 -0.001030 -0.000353 df S 29.162808 26.844479 18.245878 -0.000249 0.000468 -0.000142 df Au 10.654178 22.263476 6.886041 0.000213 0.000296 -0.000164 df S 6.689725 23.532221 8.469653 0.000169 -0.000243 -0.000059 df Au 6.974467 23.594128 12.890026 0.000038 0.000021 -0.000268 df Au 10.315059 22.646715 19.157840 0.000522 -0.000087 0.000240 df S 6.527352 24.050928 17.269217 -0.000539 -0.000112 0.000165 df Au 18.885517 18.663651 13.338061 0.004008 -0.000004 -0.001620 df C 6.357112 16.945105 5.230851 -0.000392 -0.000285 0.000539 df C 13.936298 9.350028 3.959191 0.000101 0.000006 -0.000058 df C 8.785595 16.311045 21.833723 0.000127 0.000126 0.000279 df C 13.143285 6.796364 20.162455 0.000027 -0.000063 0.000054 df C 4.131117 21.729846 18.211303 0.000206 0.000210 -0.000047 df C 6.424741 26.882030 7.601226 0.000172 -0.000098 0.000060 df C 13.927387 17.848399 3.738171 0.000155 0.000115 -0.000026 df C 15.791616 24.080784 22.242502 -0.000004 0.000015 -0.000262 df C 10.806660 29.474903 20.037581 0.000221 -0.000037 -0.000073 df C 21.350836 29.378551 21.980280 0.000028 -0.000210 0.000128 df C 23.327767 30.272884 5.358676 0.000187 0.000062 -0.000036 df C 13.231662 28.238585 4.203767 -0.000104 0.000180 0.000107 df C 21.103949 23.626798 3.986695 -0.000476 0.000174 -0.000264 df C 29.610487 29.642479 8.632604 0.000117 0.000087 0.000137 df C 28.134664 30.119091 18.766677 0.000039 0.000537 0.000034 df C 24.812599 19.217573 23.411018 0.000573 -0.000475 -0.000112 df C 31.549580 20.091895 20.814457 0.000329 -0.000768 0.000181 df C 25.851987 10.493193 22.332220 -0.000478 0.001040 -0.001526 df C 27.190721 8.775454 5.830368 -0.000321 -0.000261 -0.000228 df C 30.686557 19.069908 5.553597 -0.000075 0.000003 0.000952 df C 22.798825 14.722587 4.159081 0.000056 0.000063 -0.000021 df C 17.969463 3.915309 7.742034 -0.000436 -0.000205 -0.000120 df C 23.706451 4.517528 18.373085 -0.000403 -0.000176 -0.000314 df C 20.134848 14.219237 23.445808 0.000678 0.000221 0.000925 df H 5.220297 15.565481 4.178981 0.000161 -0.000023 -0.000070 df H 8.101875 17.368526 4.203272 0.000055 0.000151 0.000146 df H 5.280096 18.693856 5.512022 0.000067 -0.000063 -0.000061 df H 12.509775 8.749278 2.578120 -0.000006 -0.000019 -0.000012 df H 15.628355 8.160884 3.801051 -0.000033 -0.000040 0.000025 df H 14.459169 11.326240 3.636145 -0.000030 0.000008 0.000001 df H 10.842252 16.236499 22.055231 -0.000004 -0.000057 -0.000014 df H 7.881593 14.963618 23.125656 0.000027 0.000000 0.000002 df H 8.109291 18.233478 22.218960 -0.000041 -0.000019 -0.000015 df H 14.588354 5.332725 19.907661 -0.000031 0.000006 -0.000005 df H 11.431465 5.963374 20.987312 0.000015 0.000004 0.000036 df H 13.867445 8.295581 21.389598 0.000029 -0.000005 -0.000018 df H 3.925966 21.847709 20.271741 -0.000004 0.000039 0.000031 df H 4.669547 19.808491 17.656773 -0.000028 0.000013 0.000024 df H 2.347531 22.268417 17.300689 0.000000 0.000039 0.000069 df H 4.664599 27.603868 8.427594 -0.000042 0.000041 -0.000024 df H 6.319655 26.989759 5.532858 -0.000069 -0.000018 -0.000009 df H 8.038633 27.975589 8.299644 -0.000039 -0.000015 0.000024 df H 13.266648 16.654828 5.298128 -0.000037 -0.000008 -0.000008 df H 15.749678 17.137616 3.050035 -0.000010 -0.000012 0.000016 df H 12.541411 17.859732 2.195564 -0.000006 -0.000035 0.000020 df H 16.100430 25.266867 20.569776 0.000000 0.000004 0.000038 df H 17.613821 23.354072 22.919734 0.000009 -0.000011 0.000056 df H 14.860088 25.168820 23.742854 0.000075 -0.000059 0.000071 df H 11.671018 28.058358 21.272958 -0.000051 -0.000008 -0.000009 df H 8.816272 28.989752 19.718471 -0.000037 0.000013 0.000019 df H 10.953879 31.358657 20.894160 -0.000034 0.000028 0.000043 df H 20.602508 30.956347 23.100147 -0.000001 0.000024 0.000024 df H 23.369614 29.123494 22.378513 -0.000026 0.000035 0.000027 df H 20.342603 27.632907 22.440039 -0.000025 0.000043 -0.000024 df H 22.794815 31.990243 4.325902 -0.000053 -0.000072 -0.000030 df H 22.533859 28.612749 4.422814 -0.000012 -0.000053 -0.000024 df H 25.389986 30.104206 5.434295 -0.000064 -0.000030 0.000023 df H 11.322572 27.491532 3.890550 -0.000001 -0.000003 0.000032 df H 14.616521 26.759507 3.785233 0.000001 -0.000069 -0.000011 df H 13.557793 29.890624 2.994233 0.000079 -0.000046 0.000019 df H 21.886730 24.864917 2.518788 0.000036 -0.000039 0.000033 df H 20.222152 24.737385 5.496816 0.000103 -0.000009 -0.000014 df H 19.691336 22.359221 3.153321 0.000094 -0.000055 0.000016 df H 29.802123 29.790451 6.572880 -0.000049 -0.000000 -0.000029 df H 31.175603 30.648957 9.547902 -0.000037 -0.000023 -0.000008 df H 27.802564 30.434911 9.257745 -0.000062 -0.000040 -0.000121 df H 26.283268 30.475917 17.911743 -0.000117 -0.000059 0.000028 df H 29.564912 31.359679 17.922014 -0.000097 -0.000055 0.000004 df H 28.058414 30.433958 20.814500 -0.000118 -0.000023 0.000007 df H 23.521313 18.124708 24.606331 -0.000022 0.000153 0.000263 df H 26.226987 20.141507 24.612330 -0.000154 0.000083 0.000199 df H 25.728320 17.979492 22.021164 -0.000044 0.000057 -0.000056 df H 32.098316 22.060105 20.459349 -0.000302 0.000094 0.000155 df H 33.146975 19.040081 21.615352 -0.000065 0.000081 -0.000035 df H 29.946851 20.060065 22.117849 -0.000033 0.000316 -0.000160 df H 24.206084 9.228418 22.369016 0.000346 -0.000812 0.000178 df H 25.353031 12.324489 23.150555 0.000421 0.000249 0.000205 df H 27.402148 9.645947 23.422882 -0.000261 -0.000568 0.000369 df H 26.137531 6.992872 5.925917 0.000138 -0.000026 0.000066 df H 29.001325 8.482348 4.863285 0.000033 -0.000008 0.000000 df H 26.066545 10.194400 4.831633 0.000085 0.000080 0.000025 df H 31.064855 21.107694 5.487355 0.000031 -0.000011 -0.000030 df H 28.804470 18.689514 4.779527 0.000009 -0.000134 -0.000178 df H 32.125477 18.047021 4.462701 0.000004 -0.000023 -0.000161 df H 24.005154 14.792163 5.842617 -0.000048 0.000060 0.000010 df H 22.599604 16.631952 3.377672 -0.000002 0.000033 0.000000 df H 23.614599 13.457631 2.731934 0.000037 0.000029 -0.000009 df H 16.240128 4.826316 8.423879 0.000084 0.000031 -0.000011 df H 18.120812 1.993278 8.504099 0.000115 0.000039 -0.000121 df H 17.974543 3.843269 5.669880 0.000077 -0.000044 -0.000047 df H 25.022720 5.982812 17.736263 0.000136 0.000186 -0.000029 df H 24.160378 2.705309 17.474010 -0.000136 -0.000009 0.000063 df H 23.804717 4.313978 20.434639 0.000086 0.000012 -0.000014 df H 21.919020 14.512379 22.448881 -0.000027 0.000086 -0.000105 df H 20.394467 12.958329 25.071087 -0.000276 -0.000013 -0.000042 df H 19.373643 16.047720 24.061626 0.000001 0.000119 -0.000309 df binding energy -20.8232992Ha -566.63104eV -13067.078kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3124233Ha Electrostatic = 5.2457079Ha Exchange-correlation = 7.3410162Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4035222Ha ===================== Total DFT-D energy = -18979.0057092Ha Total Energy Binding E Time Iter Ef -18979.005709Ha -20.8232992Ha 76.9m 14 Df binding energy extrapolated to T=0K -20.8232992 Ha -566.63104 eV Evaluating last optimization step: Predicted energy change = -0.000116 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 8.326319 10.434312 9.354518 2 S 7.319607 11.279087 11.383154 3 Au 8.905508 11.047310 4.598846 4 S 7.618389 11.180117 2.525641 5 Au 9.573930 12.789424 6.918107 6 Au 11.573001 13.991830 8.588190 7 Au 7.336382 13.541653 5.353340 8 Au 7.667735 8.197184 6.834381 9 Au 5.592828 9.403538 8.360518 10 Au 8.123104 5.833918 5.320441 11 Au 12.248623 11.795339 7.105463 12 Au 14.031372 10.485109 8.651168 13 Au 11.824440 14.071689 5.714077 14 Au 14.432562 10.402937 5.837287 15 Au 7.179312 11.088467 6.821037 16 S 4.140777 8.193498 9.841295 17 S 16.378094 9.566461 4.692187 18 Au 12.560593 8.658726 7.040341 19 Au 11.110706 10.568569 9.557363 20 S 12.135244 11.476715 11.565873 21 Au 11.659742 10.380273 4.757863 22 S 12.536393 11.462448 2.748222 23 Au 12.433457 6.341419 8.632960 24 S 11.720858 16.186963 4.558152 25 S 11.129267 15.981176 9.852209 26 Au 10.369408 6.716382 6.810444 27 S 14.245405 5.706775 10.079964 28 Au 12.784317 6.163968 5.768495 29 S 14.745290 5.153250 4.814546 30 S 16.276861 9.883814 9.390853 31 Au 8.217390 5.711740 8.137893 32 S 6.512673 4.231564 9.001629 33 S 6.669423 4.694370 3.773224 34 S 7.104600 15.497589 3.974092 35 Au 9.771670 8.079748 9.254298 36 S 9.403398 6.802450 11.280706 37 Au 9.682488 8.351079 4.629476 38 S 10.384288 7.173428 2.603201 39 Au 7.084079 13.446710 8.149725 40 Au 5.525884 9.423614 5.491912 41 S 3.705119 8.267497 4.429637 42 S 6.535063 15.658899 8.959052 43 Au 5.347159 6.223100 9.413808 44 Au 5.204290 6.506667 4.072332 45 Au 8.830105 15.799376 9.423113 46 Au 9.409573 15.824013 4.307375 47 Au 15.220327 7.832627 9.842885 48 Au 15.516397 7.375920 4.706357 49 Au 10.702193 5.176311 3.804259 50 S 11.010702 2.990333 4.621459 51 Au 10.865243 3.104070 6.956174 52 Au 10.325413 4.908398 10.214223 53 S 10.813425 2.799386 9.281180 54 Au 13.972939 12.821069 4.028953 55 S 15.814112 13.912482 5.019099 56 Au 15.427396 13.956480 7.328074 57 Au 13.698715 12.827757 10.445526 58 S 15.432293 14.205487 9.655303 59 Au 5.637948 11.781324 3.643936 60 S 3.540050 12.452715 4.481948 61 Au 3.690729 12.485475 6.821108 62 Au 5.458494 11.984126 10.137892 63 S 3.454126 12.727203 9.138476 64 Au 9.993785 9.876379 7.058198 65 C 3.364039 8.966963 2.768047 66 C 7.374771 4.947822 2.095114 67 C 4.649137 8.631433 11.553909 68 C 6.955127 3.596481 10.669512 69 C 2.186093 11.498939 9.637006 70 C 3.399826 14.225358 4.022396 71 C 7.370056 9.444966 1.978155 72 C 8.356563 12.743002 11.770225 73 C 5.718638 15.597447 10.603431 74 C 11.298376 15.546460 11.631463 75 C 12.344523 16.019720 2.835689 76 C 7.001894 14.943216 2.224538 77 C 11.167729 12.502763 2.109668 78 C 15.669195 15.686125 4.568177 79 C 14.888223 15.938337 9.930898 80 C 13.130262 10.169502 12.388577 81 C 16.695319 10.632173 11.014536 82 C 13.680282 5.552759 11.817702 83 C 14.388710 4.643771 3.085298 84 C 16.238627 10.091361 2.938837 85 C 12.064619 7.790858 2.200891 86 C 9.509030 2.071893 4.096908 87 C 12.544914 2.390573 9.722618 88 C 10.654903 7.524496 12.406987 89 H 2.762462 8.236898 2.211422 90 H 4.287328 9.191028 2.224276 91 H 2.794107 9.892363 2.916836 92 H 6.619888 4.629919 1.364282 93 H 8.270169 4.318554 2.011429 94 H 7.651463 5.993588 1.924165 95 H 5.737473 8.591985 11.671126 96 H 4.170759 7.918406 12.237570 97 H 4.291252 9.648741 11.757767 98 H 7.719825 2.821957 10.534681 99 H 6.049271 3.155682 11.106007 100 H 7.338336 4.389832 11.318888 101 H 2.077531 11.561310 10.727343 102 H 2.471018 10.482202 9.343562 103 H 1.242260 11.783939 9.155130 104 H 2.468399 14.607338 4.459691 105 H 3.344217 14.282366 2.927862 106 H 4.253862 14.804044 4.391982 107 H 7.020408 8.813355 2.803648 108 H 8.334371 9.068836 1.614009 109 H 6.636629 9.450963 1.161842 110 H 8.519980 13.370650 10.885057 111 H 9.320833 12.358443 12.128601 112 H 7.863620 13.318766 12.564177 113 H 6.176037 14.847844 11.257165 114 H 4.665370 15.340716 10.434566 115 H 5.796543 16.594287 11.056713 116 H 10.902378 16.381394 12.224071 117 H 12.366667 15.411489 11.842199 118 H 10.764842 14.622705 11.874757 119 H 12.062496 16.928508 2.289169 120 H 11.924404 15.141215 2.340452 121 H 13.435802 15.930460 2.875705 122 H 5.991647 14.547892 2.058790 123 H 7.734730 14.160521 2.003059 124 H 7.174475 15.817437 1.584480 125 H 11.581959 13.157948 1.332885 126 H 10.701102 13.090460 2.908790 127 H 10.420206 11.831990 1.668665 128 H 15.770604 15.764428 3.478218 129 H 16.497419 16.218729 5.052532 130 H 14.712483 16.105461 4.898988 131 H 13.908507 16.127161 9.478486 132 H 15.645078 16.594828 9.483921 133 H 14.847873 16.104957 11.014559 134 H 12.446943 9.591182 13.021109 135 H 13.878724 10.658427 13.024284 136 H 13.614841 9.514337 11.653098 137 H 16.985697 11.673705 10.826622 138 H 17.540624 10.075577 11.438352 139 H 15.847191 10.615329 11.704261 140 H 12.809308 4.883468 11.837174 141 H 13.416246 6.521839 12.250746 142 H 14.500592 5.104415 12.394855 143 H 13.831386 3.700469 3.135860 144 H 15.346840 4.488665 2.573540 145 H 13.793822 5.394644 2.556790 146 H 16.438813 11.169711 2.903783 147 H 15.242669 9.890065 2.529217 148 H 17.000071 9.550072 2.361560 149 H 12.702980 7.827675 3.091780 150 H 11.959195 8.801250 1.787387 151 H 12.496307 7.121472 1.445677 152 H 8.593906 2.553976 4.457725 153 H 9.589121 1.054797 4.500176 154 H 9.511719 2.033770 3.000371 155 H 13.241453 3.165968 9.385626 156 H 12.785121 1.431588 9.246848 157 H 12.596914 2.282859 10.813545 158 H 11.599046 7.679620 11.879436 159 H 10.792287 6.857252 13.267048 160 H 10.252090 8.492087 12.732864 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000146 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.316076 Norm of Displacement of Cartesian Coordinates: 0.437342 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 174 -18979.0057092 -0.0001899 0.000675 0.129156 Step 174 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.189945E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.675378E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.129156E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600982Ha -20.4185719Ha 1.49E-02 77.0m 1 Ef -18978.594860Ha -20.4124495Ha 1.16E-02 77.0m 2 Ef -18978.602896Ha -20.4204856Ha 2.55E-03 77.1m 3 Ef -18978.602186Ha -20.4197762Ha 1.24E-03 77.1m 4 Ef -18978.602079Ha -20.4196686Ha 8.45E-04 77.1m 5 Ef -18978.602038Ha -20.4196279Ha 5.50E-04 77.1m 6 Ef -18978.602040Ha -20.4196296Ha 9.09E-05 77.1m 7 Ef -18978.602058Ha -20.4196484Ha 4.01E-05 77.2m 8 Ef -18978.602063Ha -20.4196529Ha 1.87E-05 77.2m 9 Ef -18978.602064Ha -20.4196543Ha 1.09E-05 77.2m 10 Ef -18978.602065Ha -20.4196551Ha 6.61E-06 77.2m 11 Ef -18978.602066Ha -20.4196563Ha 2.46E-06 77.2m 12 Ef -18978.602067Ha -20.4196568Ha 1.06E-06 77.3m 13 Ef -18978.602067Ha -20.4196569Ha 6.51E-07 77.3m 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: -0.12148Ha -3.306eV 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 15.747236 19.742661 17.669779 0.000658 -0.003065 0.000270 df S 13.847350 21.317740 21.510915 -0.000482 0.000532 -0.000266 df Au 16.829266 20.872604 8.687403 -0.000119 -0.000839 -0.000170 df S 14.397887 21.130447 4.767397 -0.000092 0.000280 0.000612 df Au 18.090521 24.170250 13.066549 -0.000651 -0.000521 -0.000496 df Au 21.858843 26.434825 16.231299 0.000909 0.001798 0.003230 df Au 13.860282 25.592392 10.117267 -0.000821 0.004118 -0.000517 df Au 14.476631 15.490993 12.902912 -0.002644 0.000847 0.000685 df Au 10.580972 17.761865 15.800710 -0.002839 -0.002544 0.000425 df Au 15.334052 11.017026 10.046070 -0.003954 -0.002881 0.000148 df Au 23.137987 22.286940 13.419723 -0.001315 0.000500 -0.001718 df Au 26.499684 19.810750 16.348480 -0.004974 0.001144 -0.001043 df Au 22.343364 26.590700 10.795543 0.000402 -0.003521 -0.000259 df Au 27.270812 19.653697 11.032972 0.004080 -0.001370 0.000803 df Au 13.555678 20.958120 12.880797 -0.000334 -0.000282 -0.000386 df S 7.855219 15.471294 18.617040 -0.000462 -0.000456 0.000088 df S 30.947359 18.069645 8.878544 0.000838 0.000250 -0.000279 df Au 23.725538 16.363782 13.299269 0.001007 -0.000743 0.001072 df Au 21.009766 19.931400 18.055225 -0.006685 0.001882 0.001609 df S 22.950460 21.661874 21.846218 0.003641 -0.000853 -0.000858 df Au 22.038849 19.608781 8.983867 0.000330 0.000579 0.000001 df S 23.681313 21.659661 5.184575 -0.000060 -0.000059 0.000035 df Au 23.480386 11.991462 16.314179 0.004562 -0.001762 0.001569 df S 22.144802 30.590162 8.616307 0.000110 0.000573 0.000063 df S 21.040972 30.195228 18.630484 -0.001349 0.001143 -0.001454 df Au 19.580245 12.679738 12.860339 -0.000468 -0.000329 -0.001056 df S 26.894488 10.799637 19.057062 -0.000602 -0.000890 -0.000335 df Au 24.152589 11.644496 10.904030 -0.004807 0.001361 -0.001027 df S 27.863076 9.727873 9.113160 0.000215 0.000387 0.000359 df S 30.754843 18.681391 17.726359 0.000858 0.001383 -0.000786 df Au 15.520747 10.788522 15.372285 0.003418 0.003388 -0.000784 df S 12.305523 7.974815 16.991557 0.000290 0.000713 0.000767 df S 12.603414 8.875854 7.100339 -0.000302 0.000449 -0.000097 df S 13.424486 29.290415 7.516247 0.000352 -0.000661 0.000248 df Au 18.419312 15.262872 17.470994 0.001574 0.000990 0.002002 df S 17.723259 12.865420 21.309265 -0.000483 -0.000062 -0.000364 df Au 18.292981 15.782110 8.739383 0.000141 0.000598 0.000154 df S 19.631483 13.550607 4.923999 -0.000078 -0.000344 0.000293 df Au 13.390258 25.410146 15.403159 0.000556 -0.003716 -0.000366 df Au 10.431268 17.817175 10.374585 0.004549 0.002683 -0.000567 df S 7.000578 15.620991 8.353759 0.001103 -0.000735 0.000301 df S 12.359032 29.589960 16.937236 0.000155 0.000210 0.000043 df Au 10.117059 11.742049 17.790505 0.000007 -0.000388 -0.000434 df Au 9.836097 12.302835 7.667806 -0.000363 0.000509 0.000214 df Au 16.696828 29.847874 17.821942 0.000626 -0.000031 0.000067 df Au 17.778675 29.903664 8.148366 -0.000311 0.000245 0.000187 df Au 28.747638 14.811799 18.593891 -0.000509 -0.000026 0.000490 df Au 29.323317 13.928390 8.909619 -0.000410 -0.000346 0.000365 df Au 20.224177 9.777773 7.197454 0.000266 0.000071 -0.000079 df S 20.806905 5.649488 8.744052 -0.000119 0.000298 -0.000721 df Au 20.535387 5.869733 13.157045 -0.000024 -0.000239 -0.000034 df Au 19.498944 9.288894 19.315874 0.000432 -0.000410 0.000108 df S 20.438821 5.305859 17.553910 -0.000177 -0.000257 0.000255 df Au 26.398452 24.216114 7.615446 0.000093 0.000137 -0.000158 df S 29.874419 26.276669 9.495082 0.000040 -0.000321 0.000378 df Au 29.153387 26.372583 13.860169 0.000281 0.000280 0.000125 df Au 25.885751 24.239480 19.741631 0.000097 -0.000837 -0.000145 df S 29.162194 26.844373 18.256681 -0.000409 0.000612 -0.000096 df Au 10.655236 22.266347 6.882992 0.000167 0.000234 -0.000175 df S 6.693416 23.534966 8.475283 0.000195 -0.000285 0.000173 df Au 6.980614 23.593140 12.894487 0.000024 0.000018 -0.000327 df Au 10.325019 22.646261 19.159965 0.000512 -0.000086 0.000123 df S 6.531633 24.042682 17.274102 -0.000519 0.000134 0.000023 df Au 18.874169 18.663933 13.329283 0.003896 0.000076 -0.001631 df C 6.350869 16.955659 5.215490 -0.000302 -0.000477 -0.000347 df C 13.950821 9.361268 3.936951 0.000146 0.000076 -0.000030 df C 8.841250 16.293198 21.844374 0.000029 -0.000028 -0.000195 df C 13.143644 6.749405 20.131919 -0.000010 0.000018 -0.000070 df C 4.141362 21.712122 18.213876 0.000035 -0.000013 0.000058 df C 6.424550 26.885154 7.607022 0.000063 0.000031 0.000004 df C 13.926055 17.850549 3.731857 0.000090 -0.000120 -0.000128 df C 15.809207 24.081215 22.255455 0.000285 0.000303 -0.000248 df C 10.806988 29.472547 20.041114 -0.000001 -0.000031 0.000061 df C 21.370728 29.373041 21.990155 0.000132 -0.000129 -0.000146 df C 23.320122 30.275281 5.359575 0.000145 0.000012 -0.000156 df C 13.238266 28.243255 4.209050 -0.000055 0.000277 0.000103 df C 21.096261 23.629805 3.985209 -0.000335 0.000123 -0.000268 df C 29.603893 29.628109 8.634290 0.000204 0.000384 -0.000014 df C 28.137102 30.117135 18.776491 0.000294 0.000079 0.000001 df C 24.840838 19.203294 23.401667 0.000283 -0.000144 -0.000199 df C 31.567073 20.092635 20.789332 0.000681 -0.001698 0.000154 df C 25.808327 10.558162 22.342159 -0.000119 0.002277 -0.000716 df C 27.193374 8.755231 5.847348 -0.000467 -0.000496 -0.000249 df C 30.671001 19.047817 5.558502 -0.000110 -0.000062 0.000389 df C 22.809315 14.711529 4.165158 0.000030 0.000134 -0.000033 df C 17.972532 3.911275 7.756977 -0.000029 0.000010 0.000042 df C 23.716411 4.551594 18.391345 0.000096 -0.000189 -0.000396 df C 20.064135 14.284490 23.427445 0.000402 0.000695 0.000507 df H 5.229906 15.571130 4.153529 0.000086 0.000001 0.000043 df H 8.091600 17.410739 4.195483 -0.000108 0.000389 0.000184 df H 5.254797 18.691498 5.506823 0.000154 0.000134 -0.000091 df H 12.529380 8.764304 2.548813 -0.000031 -0.000058 -0.000017 df H 15.641827 8.170111 3.783109 -0.000072 -0.000058 0.000009 df H 14.476639 11.337575 3.619996 -0.000046 -0.000023 0.000019 df H 10.899090 16.209668 22.052253 -0.000005 -0.000043 0.000024 df H 7.940465 14.950559 23.143685 0.000007 0.000016 0.000042 df H 8.176839 18.218682 22.235954 -0.000035 0.000018 0.000026 df H 14.588075 5.287411 19.863455 -0.000036 -0.000026 -0.000010 df H 11.432725 5.908827 20.951157 0.000019 -0.000033 0.000067 df H 13.869053 8.236570 21.372876 0.000009 -0.000012 0.000019 df H 3.938166 21.826400 20.274637 0.000009 0.000061 0.000030 df H 4.684775 19.793543 17.654872 -0.000024 0.000015 -0.000010 df H 2.356175 22.248918 17.305340 -0.000005 0.000068 0.000060 df H 4.664134 27.604412 8.434751 -0.000028 0.000005 -0.000014 df H 6.318760 26.992542 5.538762 -0.000037 -0.000022 0.000012 df H 8.038172 27.979920 8.304316 -0.000009 -0.000019 0.000008 df H 13.268375 16.656967 5.292977 -0.000009 0.000010 -0.000003 df H 15.747472 17.140945 3.040123 0.000005 -0.000005 0.000035 df H 12.536697 17.862865 2.192333 -0.000033 -0.000010 0.000048 df H 16.109681 25.280422 20.590759 -0.000050 -0.000017 0.000054 df H 17.633395 23.347031 22.918739 -0.000022 -0.000087 0.000066 df H 14.883384 25.155081 23.769367 0.000084 -0.000117 0.000105 df H 11.671036 28.058104 21.279222 -0.000013 -0.000005 -0.000004 df H 8.818363 28.984111 19.716724 -0.000014 0.000000 0.000008 df H 10.949716 31.357211 20.896280 -0.000003 0.000028 0.000013 df H 20.626575 30.950827 23.113101 -0.000018 0.000034 0.000062 df H 23.390487 29.117311 22.382731 -0.000040 0.000033 0.000034 df H 20.363409 27.627813 22.454442 -0.000049 0.000006 0.000030 df H 22.783569 31.991664 4.327081 -0.000059 -0.000069 -0.000027 df H 22.527584 28.613696 4.425684 0.000012 -0.000002 0.000030 df H 25.382750 30.109718 5.433410 -0.000034 -0.000036 0.000035 df H 11.331766 27.490923 3.891617 -0.000001 -0.000070 0.000013 df H 14.627040 26.767071 3.793264 -0.000009 -0.000088 -0.000014 df H 13.563734 29.895695 2.999999 0.000101 -0.000075 0.000017 df H 21.879789 24.872133 2.521360 0.000054 -0.000046 0.000052 df H 20.213912 24.736095 5.498290 0.000051 -0.000002 -0.000014 df H 19.683257 22.365214 3.147817 0.000085 -0.000076 0.000031 df H 29.794194 29.771435 6.574223 -0.000115 0.000006 -0.000024 df H 31.169936 30.634253 9.548124 -0.000054 -0.000067 0.000025 df H 27.796408 30.422037 9.258717 -0.000080 -0.000079 -0.000128 df H 26.283483 30.474904 17.925903 -0.000203 -0.000025 0.000053 df H 29.564791 31.358263 17.928272 -0.000135 -0.000034 -0.000016 df H 28.064338 30.434170 20.824086 -0.000165 -0.000029 -0.000035 df H 23.554964 18.104775 24.597635 0.000016 0.000154 0.000178 df H 26.253092 20.131691 24.602126 -0.000103 0.000050 0.000171 df H 25.761565 17.967597 22.012578 -0.000057 0.000043 -0.000066 df H 32.127102 22.057271 20.428679 -0.000547 0.000323 0.000246 df H 33.157640 19.031343 21.590496 -0.000069 0.000153 -0.000043 df H 29.966575 20.085394 22.095838 -0.000052 0.000751 -0.000226 df H 24.199478 9.245866 22.390599 0.000220 -0.001019 0.000223 df H 25.239300 12.388686 23.112851 0.000034 0.000144 0.000219 df H 27.371507 9.775103 23.461284 -0.000410 -0.001097 0.000062 df H 26.146033 6.969697 5.948331 0.000212 -0.000004 0.000119 df H 29.005269 8.465313 4.881722 0.000030 0.000046 0.000004 df H 26.066096 10.168913 4.844427 0.000125 0.000142 0.000007 df H 31.039690 21.087039 5.483610 -0.000044 0.000015 -0.000013 df H 28.787290 18.657317 4.794345 0.000040 -0.000082 -0.000098 df H 32.110462 18.025831 4.467935 -0.000011 -0.000006 -0.000130 df H 24.014329 14.781205 5.849621 -0.000036 0.000005 -0.000008 df H 22.613556 16.619534 3.379428 -0.000016 0.000031 -0.000024 df H 23.624091 13.441822 2.741591 0.000053 -0.000005 0.000008 df H 16.241566 4.819230 8.439036 0.000045 0.000003 -0.000027 df H 18.126612 1.989655 8.519569 0.000110 0.000048 -0.000135 df H 17.974189 3.837126 5.684706 0.000034 -0.000082 -0.000080 df H 25.023336 6.023670 17.753030 -0.000001 0.000202 0.000120 df H 24.180366 2.739367 17.497533 -0.000167 -0.000031 0.000080 df H 23.814786 4.356066 20.453690 0.000127 0.000124 -0.000003 df H 21.846464 14.588513 22.430954 -0.000008 -0.000024 -0.000040 df H 20.340085 13.044448 25.066377 -0.000158 -0.000024 0.000012 df H 19.278851 16.108262 24.025917 -0.000012 -0.000042 -0.000180 df binding energy -20.8235540Ha -566.63798eV -13067.238kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3480476Ha Electrostatic = 5.2807216Ha Exchange-correlation = 7.3417468Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4038971Ha ===================== Total DFT-D energy = -18979.0059641Ha Total Energy Binding E Time Iter Ef -18979.005964Ha -20.8235540Ha 77.4m 15 Df binding energy extrapolated to T=0K -20.8235540 Ha -566.63798 eV Evaluating last optimization step: Predicted energy change = -0.000146 Ha Actual energy change = -0.000255 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.333078 10.447366 9.350445 2 S 7.327702 11.280862 11.383086 3 Au 8.905664 11.045306 4.597175 4 S 7.619034 11.181751 2.522798 5 Au 9.573092 12.790345 6.914520 6 Au 11.567201 13.988707 8.589233 7 Au 7.334545 13.542910 5.353827 8 Au 7.660703 8.197480 6.827927 9 Au 5.599209 9.399174 8.361375 10 Au 8.114431 5.829959 5.316151 11 Au 12.244095 11.793741 7.101412 12 Au 14.023029 10.483397 8.651243 13 Au 11.823599 14.071192 5.712755 14 Au 14.431092 10.400289 5.838397 15 Au 7.173356 11.090560 6.816224 16 S 4.156803 8.187056 9.851713 17 S 16.376637 9.562044 4.698323 18 Au 12.555014 8.659340 7.037670 19 Au 11.117889 10.547243 9.554413 20 S 12.144861 11.462970 11.560521 21 Au 11.662457 10.376520 4.754058 22 S 12.531611 11.461799 2.743559 23 Au 12.425285 6.345608 8.633092 24 S 11.718525 16.187617 4.559553 25 S 11.134403 15.978626 9.858828 26 Au 10.361419 6.709828 6.805398 27 S 14.231950 5.714922 10.084563 28 Au 12.780999 6.162002 5.770164 29 S 14.744505 5.147769 4.822477 30 S 16.274762 9.885767 9.380385 31 Au 8.213226 5.709040 8.134663 32 S 6.511803 4.220090 8.991545 33 S 6.669440 4.696900 3.757338 34 S 7.103932 15.499820 3.977426 35 Au 9.747080 8.076764 9.245252 36 S 9.378745 6.808087 11.276377 37 Au 9.680229 8.351533 4.624683 38 S 10.388534 7.170672 2.605668 39 Au 7.085819 13.446470 8.151001 40 Au 5.519989 9.428443 5.489994 41 S 3.704546 8.266272 4.420619 42 S 6.540118 15.658333 8.962799 43 Au 5.353717 6.213625 9.414330 44 Au 5.205038 6.510380 4.057628 45 Au 8.835581 15.794815 9.430966 46 Au 9.408070 15.824338 4.311929 47 Au 15.212595 7.838066 9.839463 48 Au 15.517231 7.370587 4.714767 49 Au 10.702174 5.174175 3.808729 50 S 11.010540 2.989580 4.627153 51 Au 10.866859 3.106129 6.962408 52 Au 10.318397 4.915471 10.221520 53 S 10.815758 2.807739 9.289129 54 Au 13.969459 12.814616 4.029921 55 S 15.808862 13.905014 5.024581 56 Au 15.427308 13.955770 7.334486 57 Au 13.698149 12.826981 10.446821 58 S 15.431968 14.205430 9.661020 59 Au 5.638508 11.782843 3.642323 60 S 3.542003 12.454168 4.484927 61 Au 3.693982 12.484952 6.823469 62 Au 5.463765 11.983885 10.139017 63 S 3.456391 12.722840 9.141061 64 Au 9.987780 9.876528 7.053553 65 C 3.360735 8.972549 2.759919 66 C 7.382457 4.953770 2.083345 67 C 4.678588 8.621989 11.559545 68 C 6.955317 3.571631 10.653353 69 C 2.191515 11.489560 9.638368 70 C 3.399725 14.227011 4.025463 71 C 7.369351 9.446104 1.974814 72 C 8.365872 12.743230 11.777079 73 C 5.718812 15.596200 10.605301 74 C 11.308902 15.543544 11.636689 75 C 12.340477 16.020989 2.836165 76 C 7.005389 14.945687 2.227333 77 C 11.163660 12.504354 2.108882 78 C 15.665705 15.678520 4.569070 79 C 14.889513 15.937302 9.936091 80 C 13.145205 10.161945 12.383629 81 C 16.704575 10.632565 11.001241 82 C 13.657179 5.587139 11.822961 83 C 14.390114 4.633069 3.094283 84 C 16.230395 10.079671 2.941433 85 C 12.070170 7.785006 2.204107 86 C 9.510654 2.069758 4.104815 87 C 12.550184 2.408600 9.732281 88 C 10.617483 7.559026 12.397270 89 H 2.767547 8.239887 2.197953 90 H 4.281890 9.213366 2.220154 91 H 2.780719 9.891115 2.914085 92 H 6.630262 4.637870 1.348774 93 H 8.277298 4.323437 2.001935 94 H 7.660707 5.999586 1.915619 95 H 5.767550 8.577787 11.669550 96 H 4.201913 7.911495 12.247110 97 H 4.326997 9.640911 11.766760 98 H 7.719677 2.797977 10.511288 99 H 6.049937 3.126817 11.086875 100 H 7.339187 4.358605 11.310039 101 H 2.083988 11.550034 10.728876 102 H 2.479076 10.474292 9.342556 103 H 1.246834 11.773620 9.157591 104 H 2.468154 14.607626 4.463478 105 H 3.343744 14.283838 2.930987 106 H 4.253617 14.806336 4.394455 107 H 7.021322 8.814487 2.800923 108 H 8.333203 9.070598 1.608764 109 H 6.634134 9.452621 1.160132 110 H 8.524876 13.377823 10.896160 111 H 9.331191 12.354717 12.128074 112 H 7.875948 13.311496 12.578208 113 H 6.176047 14.847709 11.260479 114 H 4.666477 15.337731 10.433641 115 H 5.794340 16.593521 11.057835 116 H 10.915114 16.378472 12.230926 117 H 12.377713 15.408217 11.844431 118 H 10.775852 14.620009 11.882379 119 H 12.056546 16.929260 2.289792 120 H 11.921084 15.141716 2.341971 121 H 13.431973 15.933376 2.875237 122 H 5.996512 14.547570 2.059355 123 H 7.740296 14.164524 2.007309 124 H 7.177619 15.820120 1.587531 125 H 11.578286 13.161766 1.334246 126 H 10.696741 13.089778 2.909570 127 H 10.415931 11.835162 1.665753 128 H 15.766408 15.754365 3.478929 129 H 16.494420 16.210949 5.052649 130 H 14.709226 16.098648 4.899502 131 H 13.908620 16.126625 9.485979 132 H 15.645014 16.594078 9.487233 133 H 14.851008 16.105069 11.019632 134 H 12.464750 9.580635 13.016508 135 H 13.892538 10.653232 13.018884 136 H 13.632433 9.508043 11.648555 137 H 17.000930 11.672205 10.810391 138 H 17.546267 10.070953 11.425198 139 H 15.857629 10.628733 11.692614 140 H 12.805812 4.892702 11.848595 141 H 13.356062 6.555810 12.230794 142 H 14.484378 5.172762 12.415177 143 H 13.835885 3.688205 3.147721 144 H 15.348927 4.479651 2.583296 145 H 13.793584 5.381157 2.563560 146 H 16.425496 11.158780 2.901802 147 H 15.233578 9.873027 2.537058 148 H 16.992125 9.538859 2.364329 149 H 12.707836 7.821877 3.095486 150 H 11.966578 8.794679 1.788316 151 H 12.501331 7.113106 1.450788 152 H 8.594667 2.550227 4.465745 153 H 9.592190 1.052880 4.508362 154 H 9.511531 2.030519 3.008217 155 H 13.241779 3.187589 9.394499 156 H 12.795699 1.449611 9.259296 157 H 12.602242 2.305131 10.823627 158 H 11.560651 7.719909 11.869950 159 H 10.763509 6.902825 13.264555 160 H 10.201928 8.524125 12.713968 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000230 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.508095 Norm of Displacement of Cartesian Coordinates: 0.673285 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 175 -18979.0059641 -0.0002548 0.000950 0.226584 Step 175 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.254846E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.950003E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.226584E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599097Ha -20.4166872Ha 1.49E-02 77.4m 1 Ef -18978.594650Ha -20.4122402Ha 1.17E-02 77.5m 2 Ef -18978.602696Ha -20.4202858Ha 2.56E-03 77.5m 3 Ef -18978.601980Ha -20.4195704Ha 1.23E-03 77.5m 4 Ef -18978.601870Ha -20.4194597Ha 8.28E-04 77.5m 5 Ef -18978.601828Ha -20.4194181Ha 5.02E-04 77.5m 6 Ef -18978.601835Ha -20.4194252Ha 9.21E-05 77.6m 7 Ef -18978.601853Ha -20.4194432Ha 4.15E-05 77.6m 8 Ef -18978.601859Ha -20.4194485Ha 2.03E-05 77.6m 9 Ef -18978.601860Ha -20.4194501Ha 1.14E-05 77.6m 10 Ef -18978.601861Ha -20.4194508Ha 6.43E-06 77.6m 11 Ef -18978.601861Ha -20.4194514Ha 2.71E-06 77.7m 12 Ef -18978.601862Ha -20.4194516Ha 1.38E-06 77.7m 13 Ef -18978.601862Ha -20.4194518Ha 8.37E-07 77.7m 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: -0.12149Ha -3.306eV 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 15.769956 19.782917 17.656673 0.000681 -0.003543 0.000379 df S 13.866529 21.321935 21.507489 -0.000547 0.000260 -0.000386 df Au 16.830787 20.869352 8.683340 0.000076 -0.000972 -0.000039 df S 14.398261 21.135462 4.760395 0.000139 0.000503 0.000395 df Au 18.090606 24.172879 13.058246 -0.000410 -0.000338 -0.000665 df Au 21.845247 26.424671 16.235804 0.000583 0.001600 0.003290 df Au 13.857757 25.595160 10.122159 -0.000701 0.004052 -0.000351 df Au 14.457677 15.491213 12.882294 -0.003280 0.001551 0.001131 df Au 10.601629 17.748432 15.802556 -0.002162 -0.002779 0.000248 df Au 15.307552 11.004495 10.032049 -0.004067 -0.003311 0.000001 df Au 23.127047 22.282045 13.409543 -0.001201 0.000437 -0.001906 df Au 26.477213 19.805710 16.350829 -0.005393 0.001119 -0.001106 df Au 22.343368 26.588086 10.793284 0.000440 -0.003574 -0.000373 df Au 27.268270 19.645314 11.034700 0.004341 -0.001460 0.000590 df Au 13.540244 20.964677 12.867808 -0.000748 -0.000231 -0.000815 df S 7.904358 15.455757 18.647489 -0.000457 -0.000465 0.000639 df S 30.941872 18.054966 8.891802 0.000557 0.000183 0.000684 df Au 23.710806 16.365748 13.291062 0.001418 -0.000317 0.001114 df Au 21.031131 19.866705 18.046846 -0.006610 0.001654 0.001888 df S 22.968767 21.625052 21.831574 0.004660 -0.000798 -0.000960 df Au 22.047583 19.596004 8.972289 0.000726 0.000522 -0.000203 df S 23.667449 21.653839 5.169470 -0.000453 0.000026 0.000037 df Au 23.458858 12.003949 16.313626 0.004980 -0.001676 0.001880 df S 22.138981 30.589250 8.621492 -0.000246 0.000476 0.000119 df S 21.060932 30.184125 18.653533 -0.001187 0.001289 -0.001014 df Au 19.558296 12.659951 12.845306 -0.001428 -0.000934 -0.000782 df S 26.859481 10.827278 19.072883 -0.000491 -0.001488 -0.001582 df Au 24.145113 11.640239 10.908383 -0.004933 0.001297 -0.001203 df S 27.861211 9.710571 9.134864 0.000262 0.000169 0.000201 df S 30.750191 18.686551 17.698143 0.000730 0.001357 -0.000517 df Au 15.508433 10.778192 15.359868 0.003949 0.003700 -0.000797 df S 12.299091 7.940164 16.955690 0.000467 0.000558 0.001089 df S 12.601484 8.881051 7.054590 -0.000104 0.000398 -0.000227 df S 13.422178 29.295709 7.526948 0.000533 -0.000642 0.000521 df Au 18.344652 15.251712 17.440415 0.001596 0.000878 0.002401 df S 17.644241 12.882640 21.294724 -0.000079 -0.000004 -0.000414 df Au 18.288786 15.782505 8.724035 0.000083 0.000841 -0.000435 df S 19.644735 13.540325 4.929661 0.000005 -0.000124 0.000678 df Au 13.398623 25.408593 15.410633 0.000477 -0.003587 -0.000434 df Au 10.414793 17.832597 10.369119 0.005134 0.003288 -0.000280 df S 6.997636 15.621224 8.327518 0.000896 -0.001433 0.000967 df S 12.376328 29.586691 16.952625 -0.000042 0.000169 -0.000085 df Au 10.135685 11.716187 17.788768 -0.000034 -0.000290 -0.000560 df Au 9.836427 12.312728 7.626607 -0.000556 0.000788 0.000238 df Au 16.715756 29.833320 17.847483 0.000892 -0.000167 0.000082 df Au 17.774996 29.903641 8.160258 -0.000249 0.000136 0.000174 df Au 28.730853 14.826973 18.579146 -0.000706 0.000055 0.000626 df Au 29.324769 13.911954 8.930417 -0.000230 -0.000070 0.000329 df Au 20.224436 9.769024 7.209710 0.000292 -0.000092 0.000000 df S 20.806795 5.646670 8.766418 -0.000539 0.000239 -0.000852 df Au 20.539205 5.886939 13.178571 -0.000015 -0.000266 -0.000155 df Au 19.472840 9.312506 19.338847 0.000446 -0.000571 0.000450 df S 20.447350 5.336524 17.577992 -0.000632 -0.000033 0.000012 df Au 26.386874 24.193961 7.615912 0.000161 -0.000063 -0.000154 df S 29.856461 26.252876 9.507445 -0.000142 -0.000681 0.000463 df Au 29.144019 26.361853 13.874377 0.000312 0.000529 0.000417 df Au 25.881043 24.236013 19.748666 -0.000414 -0.000431 0.000167 df S 29.159884 26.836549 18.269371 -0.000509 0.000680 -0.000002 df Au 10.654925 22.271601 6.879825 0.000044 0.000099 -0.000134 df S 6.695459 23.541458 8.480900 0.000185 -0.000298 0.000456 df Au 6.986975 23.594238 12.898633 0.000013 0.000026 -0.000332 df Au 10.337438 22.646493 19.159395 0.000433 -0.000007 -0.000123 df S 6.537119 24.032142 17.278491 -0.000411 0.000442 -0.000187 df Au 18.858021 18.664352 13.315173 0.003666 0.000224 -0.001678 df C 6.345675 16.976345 5.192320 0.000085 -0.000614 -0.001430 df C 13.970165 9.380048 3.903512 0.000129 0.000122 0.000037 df C 8.929865 16.268275 21.861096 -0.000141 -0.000183 -0.000785 df C 13.136223 6.674268 20.078385 -0.000061 0.000143 -0.000232 df C 4.156477 21.687127 18.215173 -0.000192 -0.000305 0.000184 df C 6.421293 26.891927 7.612387 -0.000134 0.000211 -0.000068 df C 13.923385 17.853483 3.726344 -0.000041 -0.000421 -0.000245 df C 15.827532 24.081961 22.276059 0.000582 0.000662 -0.000074 df C 10.812070 29.468415 20.051662 -0.000320 0.000003 0.000238 df C 21.405184 29.360520 22.009323 0.000224 0.000031 -0.000450 df C 23.309385 30.279089 5.362239 -0.000001 -0.000078 -0.000276 df C 13.245446 28.248943 4.218162 0.000044 0.000295 0.000058 df C 21.085375 23.633839 3.986418 0.000016 -0.000010 -0.000168 df C 29.588799 29.603895 8.637109 0.000231 0.000659 -0.000246 df C 28.139798 30.108365 18.780483 0.000462 -0.000676 -0.000089 df C 24.869828 19.181663 23.389966 -0.000270 0.000429 -0.000275 df C 31.593501 20.099556 20.750646 0.000847 -0.002252 0.000050 df C 25.757507 10.666883 22.362461 0.000316 0.002759 0.000509 df C 27.198672 8.729085 5.870690 -0.000436 -0.000607 -0.000182 df C 30.653046 19.014056 5.561717 -0.000110 -0.000180 -0.000599 df C 22.827987 14.689406 4.176114 -0.000013 0.000188 -0.000030 df C 17.977033 3.904309 7.786629 0.000596 0.000319 0.000230 df C 23.732652 4.610397 18.421509 0.000788 -0.000060 -0.000363 df C 19.953081 14.369056 23.398061 -0.000252 0.001072 -0.000358 df H 5.247903 15.586320 4.113683 -0.000083 0.000025 0.000201 df H 8.082457 17.472509 4.185751 -0.000334 0.000613 0.000169 df H 5.222022 18.692702 5.498121 0.000134 0.000388 -0.000072 df H 12.556953 8.789968 2.503924 -0.000052 -0.000083 -0.000023 df H 15.660753 8.187666 3.754589 -0.000099 -0.000058 -0.000019 df H 14.499455 11.357136 3.597780 -0.000049 -0.000047 0.000033 df H 10.989215 16.169670 22.047746 -0.000016 -0.000031 0.000076 df H 8.033019 14.933423 23.171283 -0.000027 0.000040 0.000087 df H 8.285325 18.198876 22.261679 0.000001 0.000063 0.000062 df H 14.578680 5.213790 19.790468 -0.000045 -0.000066 -0.000019 df H 11.424383 5.824159 20.886021 0.000004 -0.000069 0.000077 df H 13.863495 8.141888 21.341231 -0.000019 -0.000056 0.000072 df H 3.956609 21.795899 20.276456 0.000035 0.000079 0.000030 df H 4.707988 19.772846 17.649866 -0.000019 0.000019 -0.000037 df H 2.368486 22.220315 17.310050 -0.000013 0.000103 0.000053 df H 4.660156 27.607248 8.441428 0.000006 -0.000061 0.000008 df H 6.315630 26.998603 5.544188 0.000026 -0.000029 0.000030 df H 8.034112 27.988610 8.308721 0.000025 -0.000026 -0.000017 df H 13.271401 16.660661 5.290281 0.000042 0.000034 0.000012 df H 15.743498 17.145863 3.028949 0.000034 0.000006 0.000056 df H 12.528798 17.865394 2.191598 -0.000054 0.000018 0.000082 df H 16.115977 25.301991 20.624436 -0.000085 -0.000066 0.000064 df H 17.655607 23.340212 22.919106 -0.000047 -0.000160 -0.000031 df H 14.907373 25.133529 23.808800 0.000102 -0.000200 0.000103 df H 11.676347 28.057865 21.294168 0.000055 0.000002 0.000003 df H 8.826024 28.974807 19.720484 0.000032 -0.000019 -0.000010 df H 10.948356 31.354778 20.903754 0.000045 0.000014 -0.000037 df H 20.668166 30.938696 23.136556 -0.000025 0.000027 0.000084 df H 23.426400 29.102522 22.392980 -0.000039 0.000016 0.000029 df H 20.398652 27.616192 22.479839 -0.000055 -0.000046 0.000096 df H 22.767338 31.995201 4.332137 -0.000041 -0.000042 -0.000011 df H 22.519554 28.616081 4.429336 0.000053 0.000061 0.000099 df H 25.372792 30.119122 5.432763 0.000041 -0.000028 0.000039 df H 11.342578 27.489035 3.895868 0.000002 -0.000120 -0.000024 df H 14.640301 26.777798 3.805343 -0.000023 -0.000093 -0.000007 df H 13.568019 29.902568 3.009935 0.000095 -0.000081 -0.000000 df H 21.868961 24.883564 2.528924 0.000065 -0.000040 0.000053 df H 20.205211 24.732987 5.506225 -0.000036 0.000003 -0.000004 df H 19.668453 22.377337 3.142996 0.000022 -0.000071 0.000041 df H 29.778392 29.742359 6.576802 -0.000152 0.000012 -0.000010 df H 31.155394 30.610303 9.549597 -0.000083 -0.000083 0.000065 df H 27.781927 30.399379 9.261278 -0.000088 -0.000100 -0.000089 df H 26.283269 30.466279 17.935555 -0.000257 0.000045 0.000059 df H 29.563772 31.347956 17.923351 -0.000181 0.000038 -0.000060 df H 28.073755 30.434567 20.826898 -0.000196 0.000003 -0.000083 df H 23.589627 18.074226 24.583893 0.000074 0.000088 0.000000 df H 26.279252 20.114522 24.590320 0.000019 -0.000018 0.000043 df H 25.799275 17.948897 22.003414 -0.000043 -0.000042 -0.000021 df H 32.175587 22.055705 20.376834 -0.000651 0.000530 0.000270 df H 33.173260 19.022657 21.552194 -0.000061 0.000152 -0.000045 df H 29.998074 20.125341 22.063399 0.000000 0.001028 -0.000246 df H 24.205775 9.289209 22.443491 0.000037 -0.000405 0.000154 df H 25.084245 12.493621 23.049512 -0.000782 -0.000555 0.000065 df H 27.346106 10.001687 23.519789 -0.000093 -0.001080 -0.000213 df H 26.157537 6.940084 5.975218 0.000216 0.000011 0.000136 df H 29.012122 8.443642 4.906778 0.000006 0.000099 0.000007 df H 26.066803 10.135994 4.863180 0.000101 0.000148 -0.000021 df H 31.010382 21.054781 5.475410 -0.000155 0.000044 0.000015 df H 28.767703 18.611134 4.809599 0.000076 0.000021 0.000066 df H 32.094740 17.991574 4.475515 -0.000011 0.000035 -0.000007 df H 24.029844 14.757885 5.862907 -0.000006 -0.000067 -0.000028 df H 22.640192 16.595751 3.384309 -0.000029 0.000015 -0.000043 df H 23.640929 13.412160 2.758221 0.000062 -0.000051 0.000041 df H 16.243641 4.810117 8.465833 -0.000017 -0.000052 -0.000060 df H 18.132496 1.984347 8.553550 0.000067 0.000033 -0.000121 df H 17.975546 3.824583 5.714345 -0.000022 -0.000095 -0.000110 df H 25.025944 6.092628 17.782380 -0.000190 0.000104 0.000249 df H 24.214263 2.800050 17.533075 -0.000110 -0.000047 0.000061 df H 23.829026 4.423475 20.484672 0.000133 0.000236 -0.000003 df H 21.734069 14.683445 22.402887 0.000056 -0.000258 0.000073 df H 20.249177 13.157529 25.055267 0.000054 0.000014 0.000069 df H 19.141054 16.188135 23.974425 0.000020 -0.000228 0.000087 df binding energy -20.8239228Ha -566.64801eV -13067.470kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.4049297Ha Electrostatic = 5.3362052Ha Exchange-correlation = 7.3433504Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044710Ha ===================== Total DFT-D energy = -18979.0063328Ha Total Energy Binding E Time Iter Ef -18979.006333Ha -20.8239228Ha 77.8m 15 Df binding energy extrapolated to T=0K -20.8239228 Ha -566.64801 eV Evaluating last optimization step: Predicted energy change = -0.000230 Ha Actual energy change = -0.000369 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345101 10.468669 9.343509 2 S 7.337851 11.283082 11.381273 3 Au 8.906469 11.043585 4.595026 4 S 7.619232 11.184405 2.519093 5 Au 9.573136 12.791737 6.910126 6 Au 11.560007 13.983334 8.591617 7 Au 7.333209 13.544375 5.356416 8 Au 7.650673 8.197597 6.817017 9 Au 5.610141 9.392066 8.362353 10 Au 8.100408 5.823328 5.308732 11 Au 12.238306 11.791150 7.096025 12 Au 14.011138 10.480730 8.652486 13 Au 11.823601 14.069809 5.711560 14 Au 14.429747 10.395853 5.839312 15 Au 7.165188 11.094029 6.809351 16 S 4.182806 8.178835 9.867826 17 S 16.373734 9.554277 4.705339 18 Au 12.547218 8.660381 7.033327 19 Au 11.129195 10.513007 9.549980 20 S 12.154548 11.443485 11.552771 21 Au 11.667079 10.369758 4.747931 22 S 12.524274 11.458718 2.735566 23 Au 12.413893 6.352216 8.632799 24 S 11.715444 16.187134 4.562297 25 S 11.144965 15.972751 9.871024 26 Au 10.349805 6.699358 6.797443 27 S 14.213425 5.729549 10.092935 28 Au 12.777043 6.159749 5.772468 29 S 14.743518 5.138613 4.833962 30 S 16.272300 9.888497 9.365454 31 Au 8.206709 5.703573 8.128092 32 S 6.508399 4.201754 8.972565 33 S 6.668418 4.699650 3.733128 34 S 7.102711 15.502622 3.983089 35 Au 9.707572 8.070858 9.229070 36 S 9.336930 6.817200 11.268683 37 Au 9.678009 8.351742 4.616560 38 S 10.395546 7.165231 2.608664 39 Au 7.090246 13.445649 8.154956 40 Au 5.511271 9.436604 5.487102 41 S 3.702989 8.266396 4.406733 42 S 6.549271 15.656603 8.970943 43 Au 5.363573 6.199939 9.413411 44 Au 5.205213 6.515615 4.035826 45 Au 8.845597 15.787113 9.444482 46 Au 9.406123 15.824325 4.318223 47 Au 15.203713 7.846096 9.831661 48 Au 15.518000 7.361889 4.725773 49 Au 10.702310 5.169545 3.815214 50 S 11.010482 2.988089 4.638989 51 Au 10.868879 3.115234 6.973799 52 Au 10.304583 4.927966 10.233677 53 S 10.820271 2.823967 9.301873 54 Au 13.963332 12.802893 4.030167 55 S 15.799359 13.892424 5.031123 56 Au 15.422351 13.950092 7.342004 57 Au 13.695658 12.825146 10.450544 58 S 15.430746 14.201290 9.667735 59 Au 5.638344 11.785624 3.640647 60 S 3.543084 12.457603 4.487899 61 Au 3.697348 12.485533 6.825662 62 Au 5.470336 11.984008 10.138715 63 S 3.459294 12.717262 9.143383 64 Au 9.979235 9.876750 7.046086 65 C 3.357987 8.983495 2.747658 66 C 7.392693 4.963708 2.065650 67 C 4.725481 8.608800 11.568394 68 C 6.951390 3.531871 10.625024 69 C 2.199513 11.476334 9.639055 70 C 3.398002 14.230595 4.028302 71 C 7.367938 9.447656 1.971897 72 C 8.375569 12.743625 11.787983 73 C 5.721501 15.594014 10.610883 74 C 11.327136 15.536918 11.646832 75 C 12.334795 16.023004 2.837575 76 C 7.009188 14.948697 2.232155 77 C 11.157900 12.506489 2.109521 78 C 15.657718 15.665707 4.570561 79 C 14.890940 15.932661 9.938204 80 C 13.160546 10.150499 12.377437 81 C 16.718561 10.636227 10.980769 82 C 13.630286 5.644671 11.833705 83 C 14.392917 4.619233 3.106635 84 C 16.220893 10.061805 2.943134 85 C 12.080051 7.773299 2.209904 86 C 9.513036 2.066071 4.120507 87 C 12.558779 2.439717 9.748243 88 C 10.558716 7.603777 12.381721 89 H 2.777071 8.247925 2.176867 90 H 4.277052 9.246054 2.215004 91 H 2.763375 9.891752 2.909480 92 H 6.644853 4.651451 1.325020 93 H 8.287313 4.332726 1.986843 94 H 7.672781 6.009938 1.903863 95 H 5.815242 8.556621 11.667165 96 H 4.250891 7.902427 12.261715 97 H 4.384405 9.630430 11.780373 98 H 7.714705 2.759019 10.472665 99 H 6.045523 3.082012 11.052406 100 H 7.336246 4.308502 11.293293 101 H 2.093747 11.533893 10.729839 102 H 2.491360 10.463339 9.339907 103 H 1.253349 11.758484 9.160084 104 H 2.466048 14.609126 4.467011 105 H 3.342088 14.287045 2.933858 106 H 4.251469 14.810935 4.396786 107 H 7.022923 8.816442 2.799496 108 H 8.331100 9.073200 1.602851 109 H 6.629954 9.453959 1.159744 110 H 8.528208 13.389237 10.913981 111 H 9.342945 12.351108 12.128269 112 H 7.888642 13.300091 12.599074 113 H 6.178857 14.847583 11.268389 114 H 4.670531 15.332808 10.435631 115 H 5.793620 16.592234 11.061790 116 H 10.937122 16.372053 12.243338 117 H 12.396717 15.400391 11.849855 118 H 10.794502 14.613859 11.895819 119 H 12.047956 16.931131 2.292468 120 H 11.916835 15.142978 2.343903 121 H 13.426703 15.938353 2.874895 122 H 6.002234 14.546571 2.061604 123 H 7.747314 14.170200 2.013701 124 H 7.179886 15.823757 1.592789 125 H 11.572556 13.167815 1.338249 126 H 10.692137 13.088133 2.913769 127 H 10.408097 11.841577 1.663202 128 H 15.758046 15.738978 3.480294 129 H 16.486724 16.198275 5.053429 130 H 14.701563 16.086659 4.900857 131 H 13.908507 16.122061 9.491087 132 H 15.644474 16.588624 9.484629 133 H 14.855991 16.105279 11.021120 134 H 12.483093 9.564468 13.009236 135 H 13.906381 10.644147 13.012637 136 H 13.652389 9.498147 11.643705 137 H 17.026587 11.671376 10.782956 138 H 17.554533 10.066356 11.404930 139 H 15.874297 10.649872 11.675448 140 H 12.809145 4.915638 11.876584 141 H 13.274011 6.611339 12.197277 142 H 14.470936 5.292665 12.446136 143 H 13.841972 3.672534 3.161949 144 H 15.352554 4.468183 2.596555 145 H 13.793958 5.363737 2.573484 146 H 16.409987 11.141710 2.897462 147 H 15.223213 9.848588 2.545130 148 H 16.983805 9.520731 2.368340 149 H 12.716046 7.809536 3.102517 150 H 11.980674 8.782093 1.790899 151 H 12.510241 7.097410 1.459588 152 H 8.595764 2.545404 4.479926 153 H 9.595304 1.050071 4.526344 154 H 9.512249 2.023882 3.023901 155 H 13.243159 3.224080 9.410030 156 H 12.813636 1.481723 9.278104 157 H 12.609778 2.340802 10.840021 158 H 11.501174 7.770144 11.855097 159 H 10.715403 6.962665 13.258676 160 H 10.129009 8.566392 12.686719 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000206 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.385271 Norm of Displacement of Cartesian Coordinates: 0.453604 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 176 -18979.0063328 -0.0003688 0.001330 0.166065 Step 176 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.368751E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.132974E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.166065E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600376Ha -20.4179657Ha 1.49E-02 77.9m 1 Ef -18978.594659Ha -20.4122494Ha 1.16E-02 77.9m 2 Ef -18978.602720Ha -20.4203102Ha 2.56E-03 77.9m 3 Ef -18978.601994Ha -20.4195841Ha 1.24E-03 77.9m 4 Ef -18978.601886Ha -20.4194757Ha 8.44E-04 78.0m 5 Ef -18978.601843Ha -20.4194331Ha 5.36E-04 78.0m 6 Ef -18978.601846Ha -20.4194358Ha 9.11E-05 78.0m 7 Ef -18978.601864Ha -20.4194544Ha 4.05E-05 78.0m 8 Ef -18978.601869Ha -20.4194594Ha 1.95E-05 78.0m 9 Ef -18978.601871Ha -20.4194609Ha 1.11E-05 78.1m 10 Ef -18978.601872Ha -20.4194616Ha 6.56E-06 78.1m 11 Ef -18978.601872Ha -20.4194624Ha 2.64E-06 78.1m 12 Ef -18978.601873Ha -20.4194627Ha 1.26E-06 78.1m 13 Ef -18978.601873Ha -20.4194629Ha 7.64E-07 78.1m 14 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: -0.12147Ha -3.305eV 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 15.789740 19.818537 17.647194 0.000750 -0.003814 0.000402 df S 13.875503 21.329254 21.501130 -0.000614 0.000127 -0.000520 df Au 16.834075 20.872538 8.680898 0.000194 -0.000837 0.000099 df S 14.396498 21.136335 4.755481 0.000313 0.000581 0.000072 df Au 18.094149 24.176610 13.055576 -0.000213 -0.000142 -0.000787 df Au 21.838788 26.418431 16.239928 0.000378 0.001439 0.003294 df Au 13.860580 25.596779 10.128161 -0.000497 0.003805 -0.000050 df Au 14.447523 15.492430 12.866657 -0.003602 0.002012 0.001530 df Au 10.619499 17.739019 15.803763 -0.001724 -0.003026 0.000132 df Au 15.288519 10.994794 10.022084 -0.004204 -0.003658 -0.000114 df Au 23.123311 22.279214 13.405273 -0.001095 0.000616 -0.001935 df Au 26.464282 19.802870 16.357113 -0.005682 0.001210 -0.000996 df Au 22.346695 26.584300 10.792924 0.000470 -0.003564 -0.000398 df Au 27.267853 19.640515 11.036602 0.004607 -0.001557 0.000347 df Au 13.531775 20.971525 12.860027 -0.000997 -0.000106 -0.001093 df S 7.943600 15.449048 18.670653 -0.000436 -0.000367 0.000937 df S 30.936344 18.041218 8.902916 0.000158 0.000035 0.001330 df Au 23.702405 16.368560 13.284592 0.001685 -0.000007 0.001029 df Au 21.046111 19.820500 18.042202 -0.006394 0.001510 0.002198 df S 22.969506 21.608430 21.821945 0.005173 -0.000661 -0.001103 df Au 22.054647 19.584687 8.963621 0.000978 0.000376 -0.000477 df S 23.659409 21.643738 5.156828 -0.000691 0.000093 0.000041 df Au 23.447734 12.010874 16.309529 0.005146 -0.001582 0.001873 df S 22.131504 30.582065 8.622654 -0.000473 0.000252 0.000171 df S 21.078210 30.175729 18.671167 -0.000862 0.001310 -0.000691 df Au 19.544723 12.646598 12.835903 -0.002238 -0.001299 -0.000382 df S 26.843126 10.840831 19.078089 -0.000447 -0.001477 -0.002118 df Au 24.143451 11.640718 10.908658 -0.004886 0.001293 -0.001312 df S 27.858519 9.695595 9.141963 0.000263 -0.000088 0.000081 df S 30.744859 18.686384 17.691114 0.000487 0.000898 0.000038 df Au 15.501648 10.768063 15.348924 0.004445 0.003969 -0.000866 df S 12.291477 7.914856 16.923081 0.000596 0.000227 0.001328 df S 12.596764 8.884100 7.025750 0.000126 0.000212 -0.000296 df S 13.416398 29.296399 7.530084 0.000562 -0.000525 0.000657 df Au 18.286828 15.244315 17.413461 0.001503 0.000558 0.002403 df S 17.587272 12.896077 21.281796 0.000209 0.000117 -0.000408 df Au 18.286988 15.782072 8.711261 0.000095 0.000850 -0.000954 df S 19.653964 13.531206 4.932342 0.000048 0.000138 0.000879 df Au 13.407318 25.409701 15.419404 0.000390 -0.003407 -0.000400 df Au 10.402887 17.847573 10.367090 0.005548 0.003849 -0.000111 df S 6.991881 15.626784 8.310842 0.000434 -0.001674 0.001202 df S 12.389071 29.585643 16.966116 -0.000232 0.000054 -0.000134 df Au 10.149782 11.700731 17.784685 -0.000102 -0.000137 -0.000626 df Au 9.832909 12.320419 7.601405 -0.000585 0.000848 0.000196 df Au 16.730196 29.824325 17.866501 0.000903 -0.000263 0.000058 df Au 17.769353 29.900156 8.162541 -0.000118 0.000095 0.000132 df Au 28.725904 14.829717 18.563315 -0.000716 0.000067 0.000392 df Au 29.324674 13.898194 8.941901 -0.000083 0.000189 0.000266 df Au 20.224870 9.760429 7.217693 0.000337 -0.000257 0.000038 df S 20.807842 5.644195 8.787872 -0.000798 0.000100 -0.000676 df Au 20.542221 5.909251 13.196729 -0.000036 -0.000151 -0.000212 df Au 19.452676 9.332214 19.354627 0.000402 -0.000545 0.000738 df S 20.456056 5.363015 17.595371 -0.000838 0.000207 -0.000318 df Au 26.378028 24.175081 7.612357 0.000154 -0.000209 -0.000088 df S 29.840359 26.237237 9.510156 -0.000264 -0.000835 0.000404 df Au 29.128962 26.346100 13.878018 0.000122 0.000673 0.000552 df Au 25.875688 24.233810 19.756676 -0.000678 -0.000107 0.000415 df S 29.159612 26.821533 18.272790 -0.000439 0.000547 0.000087 df Au 10.653278 22.274819 6.879538 -0.000115 -0.000076 -0.000028 df S 6.694222 23.548867 8.482484 0.000117 -0.000244 0.000596 df Au 6.987822 23.597973 12.899483 0.000014 0.000039 -0.000246 df Au 10.341135 22.650739 19.156056 0.000263 0.000136 -0.000338 df S 6.537447 24.027365 17.278787 -0.000227 0.000585 -0.000348 df Au 18.848467 18.666184 13.304795 0.003453 0.000291 -0.001665 df C 6.346069 16.998338 5.178455 0.000376 -0.000306 -0.001939 df C 13.978958 9.395867 3.883345 0.000034 0.000103 0.000107 df C 8.997685 16.254316 21.874692 -0.000279 -0.000264 -0.001069 df C 13.125446 6.620458 20.033583 -0.000100 0.000205 -0.000353 df C 4.165066 21.671101 18.213698 -0.000335 -0.000479 0.000256 df C 6.418253 26.899157 7.613043 -0.000295 0.000303 -0.000110 df C 13.918753 17.851515 3.728957 -0.000157 -0.000564 -0.000276 df C 15.828610 24.089596 22.291499 0.000750 0.000662 0.000155 df C 10.817517 29.467968 20.062032 -0.000513 0.000038 0.000330 df C 21.430825 29.352798 22.024908 0.000213 0.000189 -0.000561 df C 23.300653 30.278145 5.362673 -0.000147 -0.000141 -0.000276 df C 13.244634 28.246126 4.221157 0.000132 0.000174 -0.000032 df C 21.080850 23.633034 3.987756 0.000398 -0.000164 0.000018 df C 29.570145 29.587988 8.638151 0.000150 0.000670 -0.000401 df C 28.147253 30.095343 18.774696 0.000362 -0.001212 -0.000185 df C 24.870813 19.174522 23.389717 -0.000713 0.000910 -0.000311 df C 31.601445 20.103917 20.737167 0.000719 -0.001713 -0.000154 df C 25.744804 10.738451 22.375109 0.000887 0.001572 0.001932 df C 27.200532 8.720586 5.875942 -0.000197 -0.000418 -0.000027 df C 30.652612 18.991418 5.565974 -0.000094 -0.000225 -0.001404 df C 22.841914 14.669550 4.183751 -0.000036 0.000160 -0.000002 df C 17.980997 3.898023 7.814642 0.001030 0.000504 0.000292 df C 23.745562 4.652078 18.441976 0.001161 0.000074 -0.000163 df C 19.882214 14.409947 23.376408 -0.000805 0.000902 -0.001066 df H 5.263835 15.607494 4.085097 -0.000203 0.000027 0.000254 df H 8.084808 17.514232 4.185314 -0.000326 0.000534 0.000137 df H 5.205883 18.702078 5.493175 -0.000008 0.000374 0.000046 df H 12.571414 8.812137 2.475516 -0.000042 -0.000061 -0.000013 df H 15.670036 8.203909 3.735832 -0.000085 -0.000030 -0.000047 df H 14.510178 11.373951 3.587194 -0.000029 -0.000043 0.000027 df H 11.057981 16.145288 22.045710 -0.000013 -0.000002 0.000097 df H 8.103550 14.924754 23.192119 -0.000060 0.000062 0.000102 df H 8.367614 18.188557 22.281351 0.000050 0.000094 0.000077 df H 14.566522 5.160815 19.734036 -0.000042 -0.000090 -0.000015 df H 11.411468 5.765203 20.831176 -0.000023 -0.000064 0.000036 df H 13.853302 8.074981 21.311155 -0.000036 -0.000087 0.000094 df H 3.967194 21.776401 20.275282 0.000056 0.000077 0.000030 df H 4.724232 19.760165 17.645099 -0.000010 0.000039 -0.000033 df H 2.374743 22.199528 17.310465 -0.000019 0.000118 0.000052 df H 4.656564 27.612607 8.442111 0.000039 -0.000111 0.000028 df H 6.313799 27.004993 5.544792 0.000079 -0.000037 0.000031 df H 8.030577 27.996718 8.309326 0.000046 -0.000028 -0.000028 df H 13.272439 16.661385 5.297253 0.000079 0.000041 0.000028 df H 15.737109 17.144239 3.026446 0.000048 0.000014 0.000056 df H 12.519265 17.860432 2.198636 -0.000051 0.000028 0.000097 df H 16.109030 25.325246 20.649739 -0.000110 -0.000054 0.000025 df H 17.660600 23.348941 22.923934 -0.000052 -0.000116 -0.000123 df H 14.906848 25.124775 23.834500 0.000081 -0.000192 0.000065 df H 11.682856 28.061562 21.308474 0.000109 0.000020 0.000005 df H 8.833398 28.969707 19.727059 0.000071 -0.000034 -0.000023 df H 10.948589 31.356087 20.910705 0.000075 -0.000005 -0.000071 df H 20.698927 30.932172 23.153629 -0.000012 0.000010 0.000063 df H 23.452957 29.092579 22.402804 -0.000022 -0.000009 0.000016 df H 20.424390 27.609439 22.499782 -0.000035 -0.000083 0.000119 df H 22.754951 31.995057 4.335732 -0.000001 -0.000004 0.000010 df H 22.514381 28.614679 4.427883 0.000076 0.000074 0.000120 df H 25.364692 30.123563 5.431647 0.000105 -0.000003 0.000027 df H 11.345051 27.478238 3.898060 0.000005 -0.000104 -0.000047 df H 14.646019 26.780892 3.810384 -0.000026 -0.000065 0.000008 df H 13.560897 29.900486 3.012065 0.000050 -0.000046 -0.000021 df H 21.863977 24.888139 2.534504 0.000051 -0.000018 0.000025 df H 20.204191 24.727426 5.513229 -0.000101 0.000010 0.000006 df H 19.658760 22.384884 3.140114 -0.000054 -0.000030 0.000031 df H 29.759576 29.725983 6.577903 -0.000116 0.000010 0.000007 df H 31.136211 30.595809 9.550159 -0.000099 -0.000048 0.000080 df H 27.763496 30.382738 9.263944 -0.000070 -0.000078 -0.000008 df H 26.288663 30.454588 17.934813 -0.000222 0.000105 0.000036 df H 29.569289 31.330889 17.907868 -0.000199 0.000128 -0.000090 df H 28.089591 30.431792 20.819831 -0.000163 0.000072 -0.000091 df H 23.589950 18.062240 24.578754 0.000072 -0.000035 -0.000135 df H 26.277151 20.109176 24.592292 0.000151 -0.000083 -0.000110 df H 25.808842 17.941763 22.008623 -0.000007 -0.000132 0.000059 df H 32.203784 22.051379 20.352396 -0.000436 0.000464 0.000149 df H 33.172322 19.015222 21.541170 -0.000034 0.000064 -0.000035 df H 30.007828 20.145658 22.052510 -0.000047 0.000803 -0.000113 df H 24.230367 9.322516 22.491295 -0.000402 0.000127 -0.000214 df H 25.008185 12.564305 22.995449 -0.000840 -0.000496 -0.000269 df H 27.354297 10.167752 23.550947 -0.000027 -0.000444 -0.000479 df H 26.158348 6.931527 5.975031 0.000109 -0.000010 0.000080 df H 29.014403 8.436790 4.912490 -0.000021 0.000105 0.000000 df H 26.068137 10.127566 4.869203 0.000025 0.000060 -0.000036 df H 31.008961 21.032034 5.475238 -0.000203 0.000049 0.000034 df H 28.767572 18.585743 4.815591 0.000096 0.000096 0.000219 df H 32.097488 17.964928 4.488638 0.000009 0.000073 0.000144 df H 24.041458 14.735916 5.872324 0.000018 -0.000098 -0.000035 df H 22.661722 16.575200 3.388494 -0.000028 -0.000005 -0.000040 df H 23.652280 13.387020 2.769222 0.000046 -0.000073 0.000066 df H 16.245901 4.804676 8.488777 -0.000067 -0.000090 -0.000082 df H 18.135241 1.980476 8.588534 0.000010 -0.000008 -0.000076 df H 17.979261 3.811572 5.742553 -0.000046 -0.000065 -0.000105 df H 25.031544 6.139880 17.802978 -0.000262 -0.000029 0.000212 df H 24.238322 2.844593 17.553491 0.000014 -0.000024 -0.000002 df H 23.839992 4.466623 20.505181 0.000091 0.000258 -0.000029 df H 21.661985 14.730792 22.381070 0.000122 -0.000384 0.000163 df H 20.191567 13.209929 25.040072 0.000273 0.000059 0.000138 df H 19.059778 16.226175 23.947909 0.000018 -0.000252 0.000284 df binding energy -20.8242801Ha -566.65773eV -13067.694kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.4362589Ha Electrostatic = 5.3662909Ha Exchange-correlation = 7.3445827Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4048171Ha ===================== Total DFT-D energy = -18979.0066901Ha Total Energy Binding E Time Iter Ef -18979.006690Ha -20.8242801Ha 78.3m 15 Df binding energy extrapolated to T=0K -20.8242801 Ha -566.65773 eV Evaluating last optimization step: Predicted energy change = -0.000206 Ha Actual energy change = -0.000357 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.355570 10.487518 9.338493 2 S 7.342600 11.286955 11.377908 3 Au 8.908209 11.045272 4.593733 4 S 7.618299 11.184867 2.516492 5 Au 9.575011 12.793711 6.908713 6 Au 11.556589 13.980032 8.593800 7 Au 7.334703 13.545232 5.359592 8 Au 7.645300 8.198241 6.808742 9 Au 5.619597 9.387085 8.362991 10 Au 8.090336 5.818194 5.303459 11 Au 12.236329 11.789652 7.093765 12 Au 14.004295 10.479227 8.655811 13 Au 11.825362 14.067806 5.711369 14 Au 14.429526 10.393313 5.840318 15 Au 7.160707 11.097653 6.805233 16 S 4.203572 8.175284 9.880084 17 S 16.370808 9.547002 4.711220 18 Au 12.542773 8.661869 7.029903 19 Au 11.137122 10.488557 9.547522 20 S 12.154939 11.434689 11.547676 21 Au 11.670817 10.363770 4.743344 22 S 12.520020 11.453373 2.728876 23 Au 12.408007 6.355881 8.630631 24 S 11.711488 16.183332 4.562912 25 S 11.154109 15.968308 9.880356 26 Au 10.342622 6.692291 6.792467 27 S 14.204771 5.736721 10.095690 28 Au 12.776164 6.160003 5.772613 29 S 14.742094 5.130688 4.837718 30 S 16.269479 9.888408 9.361735 31 Au 8.203119 5.698214 8.122301 32 S 6.504369 4.188361 8.955309 33 S 6.665920 4.701263 3.717867 34 S 7.099652 15.502987 3.984749 35 Au 9.676972 8.066944 9.214807 36 S 9.306783 6.824310 11.261842 37 Au 9.677057 8.351513 4.609801 38 S 10.400430 7.160406 2.610083 39 Au 7.094847 13.446235 8.159597 40 Au 5.504971 9.444529 5.486028 41 S 3.699944 8.269338 4.397908 42 S 6.556014 15.656048 8.978082 43 Au 5.371034 6.191760 9.411250 44 Au 5.203351 6.519685 4.022490 45 Au 8.853238 15.782353 9.454545 46 Au 9.403137 15.822481 4.319431 47 Au 15.201094 7.847548 9.823283 48 Au 15.517949 7.354607 4.731850 49 Au 10.702540 5.164997 3.819439 50 S 11.011036 2.986779 4.650342 51 Au 10.870475 3.127041 6.983408 52 Au 10.293913 4.938395 10.242027 53 S 10.824879 2.837985 9.311069 54 Au 13.958651 12.792902 4.028286 55 S 15.790838 13.884148 5.032558 56 Au 15.414383 13.941756 7.343931 57 Au 13.692824 12.823980 10.454782 58 S 15.430602 14.193344 9.669544 59 Au 5.637472 11.787327 3.640495 60 S 3.542430 12.461524 4.488737 61 Au 3.697796 12.487510 6.826112 62 Au 5.472293 11.986255 10.136948 63 S 3.459468 12.714734 9.143540 64 Au 9.974179 9.877719 7.040594 65 C 3.358195 8.995133 2.740320 66 C 7.397346 4.972079 2.054978 67 C 4.761370 8.601414 11.575589 68 C 6.945687 3.503396 10.601316 69 C 2.204058 11.467853 9.638274 70 C 3.396393 14.234421 4.028649 71 C 7.365487 9.446615 1.973279 72 C 8.376140 12.747665 11.796153 73 C 5.724383 15.593777 10.616370 74 C 11.340704 15.532832 11.655079 75 C 12.330175 16.022504 2.837804 76 C 7.008759 14.947206 2.233740 77 C 11.155505 12.506063 2.110229 78 C 15.647847 15.657289 4.571113 79 C 14.894885 15.925770 9.935141 80 C 13.161068 10.146720 12.377305 81 C 16.722765 10.638534 10.973636 82 C 13.623564 5.682543 11.840398 83 C 14.393902 4.614736 3.109414 84 C 16.220664 10.049826 2.945387 85 C 12.087420 7.762791 2.213946 86 C 9.515134 2.062745 4.135330 87 C 12.565610 2.461773 9.759074 88 C 10.521215 7.625415 12.370262 89 H 2.785501 8.259130 2.161740 90 H 4.278296 9.268132 2.214773 91 H 2.754835 9.896713 2.906863 92 H 6.652506 4.663182 1.309987 93 H 8.292226 4.341322 1.976917 94 H 7.678456 6.018836 1.898262 95 H 5.851631 8.543718 11.666087 96 H 4.288214 7.897840 12.272741 97 H 4.427951 9.624970 11.790783 98 H 7.708271 2.730986 10.442802 99 H 6.038689 3.050814 11.023384 100 H 7.330852 4.273096 11.277378 101 H 2.099349 11.523575 10.729217 102 H 2.499956 10.456629 9.337384 103 H 1.256660 11.747484 9.160304 104 H 2.464148 14.611962 4.467373 105 H 3.341118 14.290427 2.934178 106 H 4.249598 14.815225 4.397106 107 H 7.023472 8.816825 2.803185 108 H 8.327720 9.072341 1.601526 109 H 6.624910 9.451334 1.163468 110 H 8.524532 13.401543 10.927371 111 H 9.345587 12.355727 12.130824 112 H 7.888364 13.295458 12.612674 113 H 6.182301 14.849539 11.275959 114 H 4.674433 15.330109 10.439110 115 H 5.793744 16.592927 11.065468 116 H 10.953400 16.368600 12.252373 117 H 12.410770 15.395130 11.855054 118 H 10.808122 14.610286 11.906372 119 H 12.041402 16.931055 2.294371 120 H 11.914097 15.142236 2.343135 121 H 13.422417 15.940703 2.874304 122 H 6.003542 14.540858 2.062764 123 H 7.750339 14.171838 2.016368 124 H 7.176118 15.822656 1.593916 125 H 11.569918 13.170236 1.341202 126 H 10.691597 13.085190 2.917475 127 H 10.402968 11.845571 1.661677 128 H 15.748089 15.730313 3.480877 129 H 16.476574 16.190605 5.053727 130 H 14.691809 16.077853 4.902268 131 H 13.911361 16.115874 9.490694 132 H 15.647394 16.579593 9.476436 133 H 14.864371 16.103811 11.017380 134 H 12.483264 9.558126 13.006516 135 H 13.905270 10.641318 13.013680 136 H 13.657451 9.494372 11.646462 137 H 17.041508 11.669087 10.770024 138 H 17.554037 10.062422 11.399096 139 H 15.879458 10.660623 11.669686 140 H 12.822158 4.933263 11.901881 141 H 13.233761 6.648744 12.168667 142 H 14.475270 5.380543 12.462624 143 H 13.842402 3.668006 3.161850 144 H 15.353761 4.464557 2.599578 145 H 13.794664 5.359277 2.576671 146 H 16.409235 11.129673 2.897371 147 H 15.223144 9.835152 2.548301 148 H 16.985259 9.506630 2.375285 149 H 12.722191 7.797911 3.107500 150 H 11.992067 8.771218 1.793114 151 H 12.516248 7.084106 1.465409 152 H 8.596961 2.542525 4.492068 153 H 9.596756 1.048023 4.544857 154 H 9.514215 2.016997 3.038828 155 H 13.246123 3.249084 9.420930 156 H 12.826368 1.505294 9.288907 157 H 12.615580 2.363635 10.850875 158 H 11.463029 7.795199 11.843552 159 H 10.684917 6.990393 13.250636 160 H 10.086000 8.586522 12.672688 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000281 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.463700 Norm of Displacement of Cartesian Coordinates: 0.519874 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 177 -18979.0066901 -0.0003573 0.001548 0.189825 Step 177 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.357257E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.154850E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.189825E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599874Ha -20.4174641Ha 1.49E-02 78.3m 1 Ef -18978.594759Ha -20.4123492Ha 1.16E-02 78.3m 2 Ef -18978.602841Ha -20.4204313Ha 2.57E-03 78.4m 3 Ef -18978.602101Ha -20.4196911Ha 1.23E-03 78.4m 4 Ef -18978.601992Ha -20.4195824Ha 8.39E-04 78.4m 5 Ef -18978.601948Ha -20.4195381Ha 5.15E-04 78.4m 6 Ef -18978.601953Ha -20.4195425Ha 9.13E-05 78.4m 7 Ef -18978.601971Ha -20.4195607Ha 4.15E-05 78.5m 8 Ef -18978.601976Ha -20.4195664Ha 2.06E-05 78.5m 9 Ef -18978.601978Ha -20.4195681Ha 1.15E-05 78.5m 10 Ef -18978.601979Ha -20.4195688Ha 6.24E-06 78.5m 11 Ef -18978.601979Ha -20.4195691Ha 2.69E-06 78.5m 12 Ef -18978.601979Ha -20.4195692Ha 1.43E-06 78.6m 13 Ef -18978.601979Ha -20.4195694Ha 8.62E-07 78.6m 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: -0.12140Ha -3.303eV 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 15.817942 19.861646 17.634924 0.000937 -0.004049 0.000347 df S 13.885575 21.338713 21.490485 -0.000683 0.000141 -0.000669 df Au 16.839381 20.880221 8.678103 0.000260 -0.000460 0.000267 df S 14.392175 21.137499 4.751249 0.000391 0.000530 -0.000373 df Au 18.100942 24.181559 13.054194 -0.000014 0.000100 -0.000944 df Au 21.836965 26.413136 16.242600 0.000237 0.001281 0.003271 df Au 13.866794 25.597718 10.136887 -0.000191 0.003344 0.000383 df Au 14.439882 15.491960 12.845972 -0.003819 0.002307 0.001944 df Au 10.640319 17.726760 15.804141 -0.001413 -0.003386 0.000099 df Au 15.267110 10.983995 10.008641 -0.004415 -0.004005 -0.000171 df Au 23.122384 22.277849 13.401064 -0.001024 0.001024 -0.001922 df Au 26.455804 19.802905 16.362813 -0.005933 0.001408 -0.000760 df Au 22.352648 26.580710 10.792401 0.000491 -0.003512 -0.000373 df Au 27.271905 19.635427 11.037384 0.004974 -0.001672 0.000130 df Au 13.525291 20.979127 12.853565 -0.001159 0.000123 -0.001332 df S 7.988335 15.441910 18.693610 -0.000443 -0.000197 0.000938 df S 30.929753 18.020088 8.909476 -0.000357 -0.000169 0.001642 df Au 23.696318 16.374121 13.275282 0.001949 0.000283 0.000858 df Au 21.065400 19.760146 18.035961 -0.006164 0.001330 0.002669 df S 22.958494 21.586657 21.811957 0.005181 -0.000463 -0.001367 df Au 22.063945 19.573978 8.952657 0.001234 0.000206 -0.000773 df S 23.655292 21.631348 5.140385 -0.000816 0.000123 0.000025 df Au 23.439617 12.020657 16.302871 0.005188 -0.001435 0.001589 df S 22.122291 30.572250 8.622689 -0.000612 -0.000080 0.000252 df S 21.099624 30.164241 18.690303 -0.000370 0.001243 -0.000494 df Au 19.533938 12.632250 12.823352 -0.003046 -0.001559 0.000134 df S 26.831865 10.865107 19.087269 -0.000182 -0.000978 -0.002201 df Au 24.146472 11.645801 10.906846 -0.004794 0.001394 -0.001391 df S 27.854683 9.674212 9.145866 0.000223 -0.000410 -0.000004 df S 30.744565 18.689272 17.681390 0.000089 -0.000020 0.000748 df Au 15.495479 10.752763 15.330300 0.005004 0.004309 -0.001051 df S 12.279424 7.884682 16.874552 0.000716 -0.000284 0.001491 df S 12.585740 8.885574 6.998084 0.000376 -0.000082 -0.000327 df S 13.406927 29.295488 7.530519 0.000429 -0.000315 0.000614 df Au 18.221205 15.232664 17.375079 0.001355 0.000048 0.002038 df S 17.516915 12.917707 21.266517 0.000386 0.000340 -0.000393 df Au 18.288922 15.779936 8.694163 0.000168 0.000607 -0.001498 df S 19.663469 13.517270 4.930694 0.000065 0.000433 0.000940 df Au 13.421579 25.410761 15.434311 0.000292 -0.003126 -0.000204 df Au 10.391216 17.863528 10.366138 0.005933 0.004403 0.000040 df S 6.982030 15.638251 8.294664 -0.000246 -0.001519 0.000937 df S 12.404526 29.584223 16.984042 -0.000399 -0.000134 -0.000090 df Au 10.164013 11.683168 17.772743 -0.000221 0.000073 -0.000635 df Au 9.824107 12.328158 7.578303 -0.000473 0.000727 0.000118 df Au 16.747242 29.816830 17.885439 0.000689 -0.000333 -0.000006 df Au 17.761654 29.896343 8.159092 0.000097 0.000120 0.000079 df Au 28.728545 14.837869 18.542248 -0.000536 0.000142 -0.000202 df Au 29.322604 13.878265 8.948354 0.000032 0.000412 0.000192 df Au 20.225620 9.748878 7.226423 0.000385 -0.000430 0.000054 df S 20.810755 5.641855 8.820641 -0.000875 -0.000084 -0.000234 df Au 20.545462 5.945562 13.223767 -0.000061 0.000057 -0.000223 df Au 19.425873 9.361872 19.375464 0.000283 -0.000409 0.001121 df S 20.466488 5.401260 17.619845 -0.000752 0.000459 -0.000752 df Au 26.371460 24.155415 7.604727 0.000129 -0.000348 0.000062 df S 29.824888 26.223162 9.507804 -0.000334 -0.000772 0.000172 df Au 29.103569 26.323237 13.875166 -0.000262 0.000731 0.000507 df Au 25.864368 24.226213 19.767184 -0.000779 0.000251 0.000651 df S 29.153489 26.798089 18.271285 -0.000199 0.000153 0.000141 df Au 10.649692 22.279118 6.880859 -0.000306 -0.000259 0.000107 df S 6.690407 23.559234 8.482801 0.000010 -0.000096 0.000617 df Au 6.987296 23.602211 12.899719 0.000021 0.000056 -0.000080 df Au 10.343482 22.655687 19.153138 0.000024 0.000378 -0.000510 df S 6.537753 24.019988 17.278673 -0.000003 0.000533 -0.000456 df Au 18.840723 18.668659 13.291317 0.003215 0.000339 -0.001491 df C 6.348559 17.027499 5.168023 0.000389 0.000393 -0.001773 df C 13.980105 9.411632 3.863917 -0.000134 0.000029 0.000164 df C 9.075822 16.236592 21.888881 -0.000380 -0.000241 -0.001009 df C 13.111088 6.563110 19.973378 -0.000109 0.000173 -0.000415 df C 4.175088 21.652473 18.211512 -0.000388 -0.000514 0.000278 df C 6.414815 26.908850 7.612517 -0.000370 0.000294 -0.000119 df C 13.914057 17.849280 3.736658 -0.000224 -0.000535 -0.000200 df C 15.821683 24.102635 22.306420 0.000743 0.000344 0.000366 df C 10.830966 29.467650 20.078683 -0.000554 0.000057 0.000320 df C 21.455288 29.336369 22.041942 0.000125 0.000289 -0.000505 df C 23.294124 30.277357 5.363683 -0.000245 -0.000169 -0.000156 df C 13.234849 28.241057 4.222023 0.000196 -0.000060 -0.000184 df C 21.080494 23.631735 3.986939 0.000747 -0.000307 0.000246 df C 29.551101 29.573497 8.639644 -0.000002 0.000434 -0.000434 df C 28.153040 30.077283 18.765030 -0.000025 -0.001398 -0.000272 df C 24.862352 19.167254 23.398258 -0.000998 0.001182 -0.000267 df C 31.607397 20.115977 20.721477 0.000302 -0.000205 -0.000415 df C 25.741690 10.813986 22.390616 0.001857 0.000305 0.003015 df C 27.199040 8.713445 5.876569 0.000204 0.000007 0.000195 df C 30.660525 18.968253 5.568894 -0.000039 -0.000166 -0.001899 df C 22.856094 14.646556 4.189639 -0.000039 0.000049 0.000034 df C 17.985884 3.888554 7.857419 0.001203 0.000546 0.000242 df C 23.757960 4.701176 18.467849 0.001162 0.000158 0.000138 df C 19.800413 14.445410 23.359533 -0.001094 0.000321 -0.001517 df H 5.281312 15.639278 4.056305 -0.000238 0.000029 0.000190 df H 8.094179 17.552572 4.191129 -0.000093 0.000176 0.000097 df H 5.196135 18.721042 5.488111 -0.000175 0.000100 0.000167 df H 12.578192 8.834956 2.447856 -0.000017 0.000003 0.000004 df H 15.672477 8.221219 3.717284 -0.000034 0.000018 -0.000056 df H 14.512605 11.391051 3.578022 0.000008 -0.000010 -0.000002 df H 11.136993 16.114847 22.040765 0.000018 0.000014 0.000082 df H 8.184405 14.911663 23.212657 -0.000093 0.000085 0.000088 df H 8.462394 18.174695 22.302626 0.000117 0.000105 0.000059 df H 14.551054 5.104556 19.663516 -0.000044 -0.000081 0.000007 df H 11.394794 5.704404 20.761967 -0.000062 -0.000024 -0.000041 df H 13.839797 8.007007 21.262577 -0.000052 -0.000048 0.000073 df H 3.977909 21.754902 20.273239 0.000080 0.000060 0.000024 df H 4.743449 19.744848 17.641470 0.000001 0.000070 -0.000010 df H 2.382341 22.173760 17.309068 -0.000021 0.000117 0.000058 df H 4.652541 27.621802 8.440628 0.000053 -0.000135 0.000036 df H 6.311872 27.013872 5.544118 0.000108 -0.000049 0.000008 df H 8.026585 28.006877 8.309361 0.000034 -0.000032 -0.000031 df H 13.274754 16.662387 5.310350 0.000097 0.000029 0.000050 df H 15.730653 17.142861 3.028482 0.000052 0.000017 0.000030 df H 12.509569 17.851930 2.210780 -0.000025 0.000011 0.000092 df H 16.092738 25.355928 20.675792 -0.000133 0.000008 -0.000027 df H 17.659830 23.369816 22.929931 -0.000005 -0.000012 -0.000224 df H 14.894287 25.119798 23.858367 0.000040 -0.000083 -0.000003 df H 11.699152 28.066484 21.328868 0.000143 0.000055 0.000006 df H 8.848389 28.963791 19.743204 0.000101 -0.000045 -0.000024 df H 10.956366 31.357798 20.923488 0.000080 -0.000018 -0.000081 df H 20.728682 30.916063 23.173240 0.000020 -0.000022 0.000017 df H 23.477677 29.071033 22.416058 0.000018 -0.000033 0.000001 df H 20.446474 27.594237 22.515913 0.000010 -0.000093 0.000094 df H 22.744530 31.995219 4.340260 0.000052 0.000034 0.000031 df H 22.514325 28.613288 4.424357 0.000079 0.000035 0.000090 df H 25.358730 30.130487 5.433088 0.000125 0.000040 0.000002 df H 11.337841 27.465862 3.901741 0.000003 -0.000028 -0.000041 df H 14.642621 26.782474 3.810821 -0.000015 0.000001 0.000032 df H 13.542240 29.896706 3.012107 -0.000017 0.000014 -0.000022 df H 21.862661 24.892868 2.538170 0.000011 0.000019 -0.000023 df H 20.208977 24.720941 5.519179 -0.000132 0.000015 0.000015 df H 19.652370 22.393395 3.134626 -0.000116 0.000043 -0.000005 df H 29.742273 29.713799 6.579760 -0.000020 -0.000005 0.000026 df H 31.116127 30.582552 9.552469 -0.000108 0.000027 0.000066 df H 27.744692 30.367533 9.267088 -0.000032 -0.000018 0.000091 df H 26.292871 30.439568 17.930551 -0.000122 0.000135 -0.000005 df H 29.575271 31.305779 17.887743 -0.000173 0.000224 -0.000103 df H 28.106316 30.423749 20.808977 -0.000069 0.000158 -0.000057 df H 23.580054 18.047502 24.579356 0.000038 -0.000170 -0.000207 df H 26.258794 20.109279 24.606652 0.000259 -0.000138 -0.000238 df H 25.816920 17.937192 22.025882 0.000055 -0.000200 0.000117 df H 32.234932 22.051663 20.324353 0.000056 0.000087 -0.000093 df H 33.167792 19.014697 21.530563 -0.000004 -0.000090 -0.000007 df H 30.013802 20.166878 22.037451 -0.000144 0.000144 0.000114 df H 24.276618 9.352149 22.552492 -0.001005 0.000417 -0.000293 df H 24.933607 12.630995 22.945259 -0.000857 -0.000513 -0.000670 df H 27.374652 10.357577 23.581217 -0.000194 0.000303 -0.000664 df H 26.151786 6.926250 5.966076 -0.000065 -0.000050 -0.000022 df H 29.012064 8.429199 4.911861 -0.000053 0.000060 -0.000014 df H 26.067224 10.123649 4.873927 -0.000114 -0.000087 -0.000035 df H 31.023608 21.007561 5.478348 -0.000186 0.000026 0.000065 df H 28.776562 18.566527 4.813696 0.000055 0.000107 0.000304 df H 32.107958 17.935127 4.501887 0.000049 0.000090 0.000283 df H 24.051718 14.712715 5.881090 0.000041 -0.000072 -0.000019 df H 22.682836 16.551488 3.391036 -0.000013 -0.000022 -0.000020 df H 23.666039 13.359966 2.778739 0.000011 -0.000061 0.000081 df H 16.249651 4.798750 8.523906 -0.000075 -0.000112 -0.000098 df H 18.139092 1.975609 8.643730 -0.000024 -0.000068 -0.000008 df H 17.985859 3.791158 5.785873 -0.000023 -0.000006 -0.000060 df H 25.039769 6.192757 17.829524 -0.000202 -0.000135 0.000030 df H 24.259798 2.897797 17.575691 0.000180 0.000046 -0.000094 df H 23.851224 4.512307 20.530584 0.000034 0.000217 -0.000063 df H 21.582040 14.768453 22.368076 0.000161 -0.000392 0.000226 df H 20.112101 13.252258 25.028024 0.000376 0.000058 0.000183 df H 18.974069 16.262487 23.924685 -0.000012 -0.000150 0.000338 df binding energy -20.8247245Ha -566.66983eV -13067.973kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.4502221Ha Electrostatic = 5.3790264Ha Exchange-correlation = 7.3457039Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4051550Ha ===================== Total DFT-D energy = -18979.0071346Ha Total Energy Binding E Time Iter Ef -18979.007135Ha -20.8247245Ha 78.7m 15 Df binding energy extrapolated to T=0K -20.8247245 Ha -566.66983 eV Evaluating last optimization step: Predicted energy change = -0.000281 Ha Actual energy change = -0.000444 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.370494 10.510331 9.332000 2 S 7.347930 11.291961 11.372275 3 Au 8.911017 11.049337 4.592254 4 S 7.616011 11.185483 2.514253 5 Au 9.578606 12.796330 6.907982 6 Au 11.555624 13.977230 8.595214 7 Au 7.337991 13.545729 5.364210 8 Au 7.641257 8.197992 6.797795 9 Au 5.630614 9.380598 8.363191 10 Au 8.079007 5.812480 5.296345 11 Au 12.235839 11.788930 7.091538 12 Au 13.999808 10.479246 8.658828 13 Au 11.828512 14.065906 5.711093 14 Au 14.431671 10.390620 5.840732 15 Au 7.157276 11.101676 6.801814 16 S 4.227245 8.171507 9.892232 17 S 16.367320 9.535820 4.714692 18 Au 12.539551 8.664812 7.024977 19 Au 11.147329 10.456619 9.544220 20 S 12.149112 11.423167 11.542391 21 Au 11.675737 10.358103 4.737542 22 S 12.517842 11.446816 2.720175 23 Au 12.403711 6.361058 8.627108 24 S 11.706612 16.178138 4.562931 25 S 11.165440 15.962229 9.890483 26 Au 10.336915 6.684699 6.785826 27 S 14.198811 5.749567 10.100548 28 Au 12.777763 6.162693 5.771654 29 S 14.740063 5.119373 4.839784 30 S 16.269323 9.889937 9.356589 31 Au 8.199854 5.690117 8.112445 32 S 6.497991 4.172394 8.929628 33 S 6.660087 4.702043 3.703226 34 S 7.094640 15.502505 3.984979 35 Au 9.642247 8.060779 9.194496 36 S 9.269552 6.835756 11.253756 37 Au 9.678081 8.350382 4.600753 38 S 10.405460 7.153031 2.609211 39 Au 7.102394 13.446795 8.167486 40 Au 5.498795 9.452972 5.485524 41 S 3.694731 8.275406 4.389347 42 S 6.564192 15.655297 8.987568 43 Au 5.378564 6.182466 9.404930 44 Au 5.198694 6.523780 4.010265 45 Au 8.862259 15.778387 9.464567 46 Au 9.399063 15.820463 4.317605 47 Au 15.202491 7.851862 9.812135 48 Au 15.516854 7.344061 4.735265 49 Au 10.702937 5.158884 3.824058 50 S 11.012577 2.985541 4.667682 51 Au 10.872190 3.146256 6.997716 52 Au 10.279730 4.954089 10.253054 53 S 10.830399 2.858224 9.324021 54 Au 13.955175 12.782495 4.024248 55 S 15.782651 13.876700 5.031313 56 Au 15.400945 13.929657 7.342422 57 Au 13.686834 12.819960 10.460343 58 S 15.427362 14.180938 9.668748 59 Au 5.635574 11.789602 3.641194 60 S 3.540411 12.467010 4.488905 61 Au 3.697518 12.489752 6.826238 62 Au 5.473535 11.988873 10.135404 63 S 3.459630 12.710830 9.143480 64 Au 9.970081 9.879029 7.033462 65 C 3.359512 9.010564 2.734800 66 C 7.397953 4.980421 2.044697 67 C 4.802718 8.592035 11.583097 68 C 6.938089 3.473048 10.569456 69 C 2.209362 11.457995 9.637117 70 C 3.394574 14.239550 4.028371 71 C 7.363002 9.445432 1.977354 72 C 8.372474 12.754565 11.804049 73 C 5.731500 15.593609 10.625181 74 C 11.353650 15.524138 11.664094 75 C 12.326720 16.022087 2.838339 76 C 7.003580 14.944524 2.234198 77 C 11.155317 12.505376 2.109797 78 C 15.637769 15.649621 4.571903 79 C 14.897947 15.916213 9.930026 80 C 13.156590 10.142874 12.381825 81 C 16.725914 10.644917 10.965333 82 C 13.621916 5.722515 11.848604 83 C 14.393112 4.610957 3.109746 84 C 16.224851 10.037567 2.946932 85 C 12.094924 7.750624 2.217062 86 C 9.517720 2.057734 4.157967 87 C 12.572171 2.487755 9.772765 88 C 10.477927 7.644182 12.361332 89 H 2.794750 8.275949 2.146504 90 H 4.283255 9.288421 2.217850 91 H 2.749676 9.906749 2.904183 92 H 6.656093 4.675257 1.295350 93 H 8.293518 4.350482 1.967102 94 H 7.679740 6.027885 1.893408 95 H 5.893443 8.527610 11.663471 96 H 4.331000 7.890912 12.283609 97 H 4.478106 9.617634 11.802041 98 H 7.700086 2.701215 10.405484 99 H 6.029865 3.018640 10.986760 100 H 7.323705 4.237126 11.251671 101 H 2.105019 11.512198 10.728136 102 H 2.510125 10.448524 9.335464 103 H 1.260680 11.733848 9.159564 104 H 2.462019 14.616828 4.466588 105 H 3.340099 14.295125 2.933821 106 H 4.247486 14.820601 4.397124 107 H 7.024697 8.817356 2.810116 108 H 8.324303 9.071612 1.602604 109 H 6.619779 9.446835 1.169894 110 H 8.515910 13.417779 10.941158 111 H 9.345180 12.366774 12.133997 112 H 7.881717 13.292825 12.625304 113 H 6.190925 14.852144 11.286751 114 H 4.682366 15.326978 10.447654 115 H 5.797859 16.593832 11.072233 116 H 10.969146 16.360076 12.262750 117 H 12.423852 15.383728 11.862067 118 H 10.819808 14.602241 11.914908 119 H 12.035887 16.931141 2.296766 120 H 11.914068 15.141500 2.341269 121 H 13.419262 15.944367 2.875067 122 H 5.999727 14.534308 2.064712 123 H 7.748541 14.172675 2.016600 124 H 7.166245 15.820656 1.593938 125 H 11.569222 13.172738 1.343142 126 H 10.694130 13.081759 2.920624 127 H 10.399586 11.850075 1.658773 128 H 15.738933 15.723865 3.481859 129 H 16.465945 16.183589 5.054949 130 H 14.681859 16.069806 4.903932 131 H 13.913588 16.107926 9.488439 132 H 15.650559 16.566305 9.465786 133 H 14.873222 16.099555 11.011637 134 H 12.478027 9.550327 13.006835 135 H 13.895555 10.641372 13.021279 136 H 13.661726 9.491953 11.655595 137 H 17.057991 11.669238 10.755184 138 H 17.551640 10.062144 11.393483 139 H 15.882620 10.671852 11.661717 140 H 12.846633 4.948944 11.934265 141 H 13.194297 6.684035 12.142108 142 H 14.486042 5.480994 12.478643 143 H 13.838929 3.665213 3.157111 144 H 15.352523 4.460540 2.599245 145 H 13.794181 5.357204 2.579171 146 H 16.416986 11.116722 2.899017 147 H 15.227901 9.824983 2.547298 148 H 16.990799 9.490860 2.382296 149 H 12.727621 7.785634 3.112139 150 H 12.003240 8.758670 1.794459 151 H 12.523529 7.069789 1.470445 152 H 8.598945 2.539389 4.510657 153 H 9.598794 1.045447 4.574065 154 H 9.517707 2.006194 3.061752 155 H 13.250475 3.277066 9.434978 156 H 12.837732 1.533448 9.300655 157 H 12.621524 2.387810 10.864317 158 H 11.420724 7.815129 11.836676 159 H 10.642866 7.012793 13.244260 160 H 10.040645 8.605737 12.660398 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000288 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.376632 Norm of Displacement of Cartesian Coordinates: 0.382885 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 178 -18979.0071346 -0.0004445 0.001656 0.104140 Step 178 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.444460E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.165644E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.104140E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600893Ha -20.4184827Ha 1.49E-02 78.7m 1 Ef -18978.595108Ha -20.4126984Ha 1.16E-02 78.8m 2 Ef -18978.603202Ha -20.4207920Ha 2.57E-03 78.8m 3 Ef -18978.602454Ha -20.4200436Ha 1.23E-03 78.8m 4 Ef -18978.602346Ha -20.4199359Ha 8.45E-04 78.8m 5 Ef -18978.602301Ha -20.4198907Ha 5.25E-04 78.8m 6 Ef -18978.602302Ha -20.4198924Ha 9.07E-05 78.9m 7 Ef -18978.602321Ha -20.4199113Ha 4.02E-05 78.9m 8 Ef -18978.602326Ha -20.4199162Ha 1.94E-05 78.9m 9 Ef -18978.602328Ha -20.4199177Ha 1.11E-05 78.9m 10 Ef -18978.602328Ha -20.4199184Ha 6.49E-06 78.9m 11 Ef -18978.602329Ha -20.4199191Ha 2.67E-06 79.0m 12 Ef -18978.602329Ha -20.4199194Ha 1.29E-06 79.0m 13 Ef -18978.602330Ha -20.4199196Ha 7.91E-07 79.0m 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: -0.12128Ha -3.300eV 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 15.843363 19.904565 17.626599 0.001089 -0.004096 0.000302 df S 13.895497 21.361703 21.480816 -0.000670 0.000405 -0.000790 df Au 16.844592 20.892146 8.676537 0.000238 0.000046 0.000413 df S 14.386434 21.136414 4.749464 0.000324 0.000299 -0.000765 df Au 18.107767 24.188823 13.055529 0.000176 0.000356 -0.001016 df Au 21.838252 26.414835 16.241069 0.000147 0.001213 0.003176 df Au 13.874246 25.599012 10.140963 0.000070 0.002813 0.000743 df Au 14.439451 15.492762 12.830419 -0.003723 0.002340 0.002243 df Au 10.655982 17.718044 15.805104 -0.001449 -0.003772 0.000173 df Au 15.250752 10.976087 10.000820 -0.004641 -0.004256 -0.000089 df Au 23.125855 22.280112 13.400845 -0.000978 0.001491 -0.001902 df Au 26.456771 19.807688 16.369803 -0.005938 0.001739 -0.000392 df Au 22.358616 26.578579 10.791593 0.000460 -0.003433 -0.000279 df Au 27.278551 19.636083 11.039995 0.005203 -0.001758 0.000073 df Au 13.523039 20.986975 12.851230 -0.001162 0.000379 -0.001469 df S 8.022539 15.440333 18.710615 -0.000500 -0.000004 0.000538 df S 30.926580 18.001404 8.916578 -0.000760 -0.000361 0.001329 df Au 23.695062 16.383052 13.267372 0.002087 0.000484 0.000565 df Au 21.080478 19.712740 18.031701 -0.006135 0.001219 0.003121 df S 22.934444 21.574576 21.806455 0.004571 -0.000314 -0.001715 df Au 22.070964 19.568981 8.945678 0.001379 0.000049 -0.000907 df S 23.659040 21.620760 5.127937 -0.000740 0.000101 -0.000074 df Au 23.440690 12.027313 16.293061 0.004966 -0.001272 0.001054 df S 22.113239 30.561689 8.618483 -0.000576 -0.000409 0.000333 df S 21.112289 30.160183 18.697438 0.000042 0.001091 -0.000575 df Au 19.531401 12.625558 12.815292 -0.003508 -0.001621 0.000608 df S 26.837235 10.880243 19.087338 0.000215 -0.000167 -0.001462 df Au 24.155077 11.657382 10.902797 -0.004528 0.001567 -0.001335 df S 27.849915 9.657341 9.139562 0.000136 -0.000653 -0.000022 df S 30.746184 18.692628 17.686363 -0.000347 -0.001059 0.001191 df Au 15.493847 10.737623 15.312406 0.005325 0.004503 -0.001309 df S 12.265618 7.863522 16.826908 0.000733 -0.000828 0.001365 df S 12.570506 8.883982 6.987751 0.000513 -0.000352 -0.000306 df S 13.395646 29.292527 7.519510 0.000131 -0.000066 0.000330 df Au 18.169221 15.227842 17.340311 0.001407 -0.000410 0.001237 df S 17.473525 12.937967 21.253597 0.000337 0.000487 -0.000424 df Au 18.291163 15.777896 8.680765 0.000239 0.000231 -0.001853 df S 19.663870 13.502888 4.926189 0.000095 0.000576 0.000810 df Au 13.433026 25.416594 15.445768 0.000251 -0.002801 0.000096 df Au 10.381731 17.876357 10.369887 0.006035 0.004730 0.000100 df S 6.970114 15.651136 8.291140 -0.000894 -0.000886 0.000170 df S 12.412814 29.589123 16.992634 -0.000435 -0.000319 0.000100 df Au 10.173097 11.673555 17.757939 -0.000349 0.000292 -0.000574 df Au 9.811183 12.331568 7.572388 -0.000240 0.000410 0.000030 df Au 16.755811 29.821249 17.889340 0.000277 -0.000347 -0.000103 df Au 17.753198 29.892503 8.145269 0.000317 0.000213 0.000045 df Au 28.739864 14.841926 18.525982 -0.000121 0.000279 -0.000920 df Au 29.319188 13.862320 8.947608 0.000048 0.000496 0.000138 df Au 20.224240 9.738537 7.233170 0.000368 -0.000525 0.000035 df S 20.816038 5.639425 8.850010 -0.000634 -0.000224 0.000337 df Au 20.548724 5.977991 13.247038 -0.000054 0.000277 -0.000147 df Au 19.408638 9.386616 19.389378 0.000172 -0.000210 0.001467 df S 20.474304 5.430913 17.639248 -0.000349 0.000575 -0.001105 df Au 26.370922 24.146308 7.594654 0.000088 -0.000381 0.000265 df S 29.817923 26.223727 9.495132 -0.000298 -0.000414 -0.000167 df Au 29.081504 26.303212 13.861179 -0.000641 0.000622 0.000227 df Au 25.850067 24.216459 19.772868 -0.000641 0.000450 0.000711 df S 29.147233 26.769339 18.260914 0.000183 -0.000445 0.000133 df Au 10.645803 22.281842 6.883536 -0.000416 -0.000374 0.000231 df S 6.686232 23.568771 8.481945 -0.000094 0.000095 0.000452 df Au 6.986122 23.604123 12.899942 0.000040 0.000093 0.000097 df Au 10.342390 22.666172 19.155534 -0.000239 0.000618 -0.000479 df S 6.535903 24.011341 17.278937 0.000181 0.000224 -0.000444 df Au 18.837720 18.673736 13.280884 0.003049 0.000290 -0.001207 df C 6.347117 17.047472 5.170646 0.000057 0.001025 -0.000758 df C 13.968996 9.419372 3.856943 -0.000276 -0.000061 0.000155 df C 9.136218 16.224730 21.901885 -0.000335 -0.000134 -0.000511 df C 13.098790 6.526728 19.919290 -0.000093 0.000030 -0.000332 df C 4.183078 21.635443 18.210637 -0.000287 -0.000342 0.000233 df C 6.415698 26.918028 7.613470 -0.000288 0.000132 -0.000090 df C 13.909443 17.845964 3.747588 -0.000179 -0.000275 -0.000016 df C 15.807319 24.134291 22.313507 0.000519 -0.000203 0.000398 df C 10.843158 29.475233 20.087897 -0.000351 0.000036 0.000165 df C 21.459812 29.326586 22.049389 -0.000037 0.000272 -0.000228 df C 23.293385 30.273610 5.362953 -0.000215 -0.000131 0.000061 df C 13.219516 28.231284 4.213193 0.000163 -0.000297 -0.000306 df C 21.085049 23.626417 3.982254 0.000809 -0.000331 0.000418 df C 29.535552 29.573510 8.637835 -0.000171 -0.000011 -0.000303 df C 28.165331 30.057244 18.757845 -0.000517 -0.000936 -0.000285 df C 24.840795 19.171649 23.420457 -0.000865 0.000999 -0.000150 df C 31.592601 20.120059 20.731949 -0.000297 0.001648 -0.000570 df C 25.761585 10.834094 22.393869 0.001299 -0.001499 0.002665 df C 27.192207 8.717013 5.865883 0.000560 0.000501 0.000364 df C 30.686203 18.958808 5.578610 0.000030 -0.000001 -0.001652 df C 22.856932 14.631766 4.187608 -0.000015 -0.000101 0.000074 df C 17.991409 3.876843 7.896124 0.000909 0.000346 0.000061 df C 23.764032 4.729011 18.483711 0.000657 0.000119 0.000388 df C 19.759972 14.454073 23.351262 -0.000893 -0.000446 -0.001274 df H 5.289948 15.661516 4.046005 -0.000113 0.000041 0.000012 df H 8.099805 17.569075 4.203366 0.000216 -0.000293 0.000030 df H 5.189978 18.737001 5.487869 -0.000244 -0.000269 0.000166 df H 12.569281 8.847541 2.437059 0.000007 0.000078 0.000029 df H 15.662579 8.230616 3.709472 0.000026 0.000063 -0.000045 df H 14.501680 11.399821 3.577303 0.000041 0.000033 -0.000031 df H 11.197950 16.095008 22.037666 -0.000005 0.000027 0.000055 df H 8.248148 14.900242 23.228018 -0.000113 0.000097 0.000045 df H 8.532760 18.164538 22.321667 0.000145 0.000097 0.000007 df H 14.538952 5.069893 19.603349 -0.000043 -0.000019 0.000021 df H 11.382024 5.666768 20.705011 -0.000082 0.000041 -0.000110 df H 13.828703 7.967033 21.211964 -0.000049 0.000060 0.000017 df H 3.983667 21.737912 20.272127 0.000093 0.000028 0.000017 df H 4.760779 19.729851 17.643556 0.000011 0.000093 0.000026 df H 2.388593 22.147187 17.306330 -0.000018 0.000097 0.000070 df H 4.653714 27.633301 8.440542 0.000032 -0.000106 0.000023 df H 6.313405 27.024094 5.545015 0.000083 -0.000060 -0.000016 df H 8.027986 28.014339 8.311718 0.000001 -0.000027 -0.000004 df H 13.275797 16.661662 5.325701 0.000082 -0.000009 0.000065 df H 15.724257 17.139718 3.034549 0.000026 0.000016 -0.000021 df H 12.501234 17.841828 2.224878 0.000010 -0.000021 0.000055 df H 16.071315 25.399126 20.689885 -0.000126 0.000112 -0.000063 df H 17.651812 23.416011 22.935856 0.000067 0.000119 -0.000258 df H 14.870292 25.139163 23.868201 -0.000015 0.000083 -0.000040 df H 11.715012 28.079935 21.341779 0.000130 0.000100 0.000010 df H 8.861412 28.965630 19.755394 0.000096 -0.000050 -0.000010 df H 10.962735 31.367672 20.928498 0.000040 -0.000011 -0.000059 df H 20.735517 30.906960 23.180774 0.000052 -0.000042 -0.000043 df H 23.481121 29.054906 22.426032 0.000055 -0.000049 -0.000005 df H 20.445761 27.586305 22.517529 0.000061 -0.000064 0.000020 df H 22.742925 31.992052 4.340863 0.000090 0.000047 0.000037 df H 22.520244 28.609248 4.417958 0.000057 -0.000042 0.000018 df H 25.358058 30.132280 5.436402 0.000097 0.000074 -0.000022 df H 11.324689 27.448891 3.898909 0.000019 0.000077 -0.000011 df H 14.633329 26.779275 3.800608 0.000019 0.000076 0.000048 df H 13.516652 29.887412 3.001034 -0.000073 0.000074 -0.000007 df H 21.865774 24.890844 2.535381 -0.000031 0.000046 -0.000067 df H 20.216827 24.712858 5.518221 -0.000100 0.000018 0.000015 df H 19.654426 22.392634 3.127469 -0.000107 0.000093 -0.000059 df H 29.727288 29.719890 6.578357 0.000088 -0.000022 0.000031 df H 31.099208 30.584414 9.551393 -0.000093 0.000103 0.000021 df H 27.728853 30.364509 9.268351 0.000003 0.000049 0.000154 df H 26.304387 30.427446 17.929405 -0.000011 0.000102 -0.000045 df H 29.591457 31.276747 17.874069 -0.000113 0.000243 -0.000074 df H 28.130319 30.405329 20.801921 0.000055 0.000208 0.000012 df H 23.555278 18.047489 24.594638 -0.000051 -0.000243 -0.000132 df H 26.221886 20.127020 24.636092 0.000292 -0.000149 -0.000261 df H 25.814683 17.943965 22.059924 0.000102 -0.000156 0.000128 df H 32.239321 22.048022 20.336242 0.000581 -0.000487 -0.000304 df H 33.143160 19.009521 21.549251 0.000008 -0.000231 0.000051 df H 29.992404 20.163214 22.040342 -0.000200 -0.000674 0.000312 df H 24.343252 9.333084 22.585294 -0.000883 0.000890 -0.000354 df H 24.904231 12.636647 22.925711 -0.000493 -0.000270 -0.000479 df H 27.414837 10.461717 23.585762 0.000094 0.000867 -0.000481 df H 26.135075 6.934558 5.943833 -0.000217 -0.000098 -0.000114 df H 29.003234 8.428311 4.898909 -0.000075 -0.000029 -0.000029 df H 26.064792 10.135381 4.870265 -0.000234 -0.000231 -0.000013 df H 31.066674 20.995126 5.495075 -0.000092 -0.000032 0.000079 df H 28.805245 18.571008 4.807619 -0.000007 0.000022 0.000254 df H 32.134430 17.916352 4.521552 0.000081 0.000064 0.000316 df H 24.050655 14.701192 5.880283 0.000026 0.000013 0.000008 df H 22.683882 16.536156 3.387510 0.000012 -0.000023 -0.000002 df H 23.668242 13.345184 2.777686 -0.000033 -0.000012 0.000066 df H 16.255157 4.791245 8.556383 -0.000027 -0.000098 -0.000088 df H 18.145803 1.968954 8.695020 -0.000005 -0.000117 0.000052 df H 17.994295 3.769154 5.825269 0.000047 0.000056 -0.000001 df H 25.048211 6.219738 17.845897 -0.000003 -0.000121 -0.000231 df H 24.266068 2.928998 17.584622 0.000300 0.000138 -0.000170 df H 23.859427 4.531758 20.545406 0.000015 0.000132 -0.000100 df H 21.541536 14.779689 22.360088 0.000079 -0.000168 0.000183 df H 20.068013 13.253490 25.014774 0.000308 -0.000027 0.000160 df H 18.938951 16.272715 23.921068 -0.000010 0.000035 0.000217 df binding energy -20.8251785Ha -566.68218eV -13068.258kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.4220476Ha Electrostatic = 5.3504961Ha Exchange-correlation = 7.3457096Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4052588Ha ===================== Total DFT-D energy = -18979.0075886Ha Total Energy Binding E Time Iter Ef -18979.007589Ha -20.8251785Ha 79.1m 15 Df binding energy extrapolated to T=0K -20.8251785 Ha -566.68218 eV Evaluating last optimization step: Predicted energy change = -0.000288 Ha Actual energy change = -0.000454 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.383947 10.533042 9.327595 2 S 7.353180 11.304127 11.367158 3 Au 8.913774 11.055648 4.591426 4 S 7.612973 11.184908 2.513308 5 Au 9.582218 12.800174 6.908688 6 Au 11.556306 13.978129 8.594403 7 Au 7.341935 13.546414 5.366366 8 Au 7.641029 8.198416 6.789565 9 Au 5.638903 9.375985 8.363701 10 Au 8.070350 5.808295 5.292206 11 Au 12.237675 11.790128 7.091422 12 Au 14.000320 10.481777 8.662527 13 Au 11.831670 14.064778 5.710665 14 Au 14.435188 10.390967 5.842114 15 Au 7.156084 11.105829 6.800578 16 S 4.245345 8.170672 9.901231 17 S 16.365641 9.525933 4.718450 18 Au 12.538887 8.669538 7.020791 19 Au 11.155309 10.431533 9.541965 20 S 12.136385 11.416774 11.539479 21 Au 11.679451 10.355459 4.733849 22 S 12.519825 11.441213 2.713588 23 Au 12.404279 6.364580 8.621917 24 S 11.701822 16.172549 4.560705 25 S 11.172142 15.960082 9.894258 26 Au 10.335572 6.681157 6.781560 27 S 14.201653 5.757577 10.100584 28 Au 12.782316 6.168821 5.769512 29 S 14.737540 5.110445 4.836448 30 S 16.270180 9.891713 9.359220 31 Au 8.198991 5.682106 8.102977 32 S 6.490685 4.161197 8.904416 33 S 6.652025 4.701201 3.697758 34 S 7.088671 15.500938 3.979153 35 Au 9.614738 8.058227 9.176097 36 S 9.246591 6.846477 11.246919 37 Au 9.679266 8.349303 4.593663 38 S 10.405672 7.145420 2.606827 39 Au 7.108451 13.449882 8.173548 40 Au 5.493776 9.459761 5.487508 41 S 3.688425 8.282225 4.387482 42 S 6.568578 15.657889 8.992114 43 Au 5.383371 6.177379 9.397096 44 Au 5.191854 6.525585 4.007135 45 Au 8.866794 15.780725 9.466631 46 Au 9.394588 15.818431 4.310291 47 Au 15.208481 7.854009 9.803527 48 Au 15.515046 7.335624 4.734870 49 Au 10.702207 5.153412 3.827629 50 S 11.015373 2.984255 4.683224 51 Au 10.873916 3.163417 7.010031 52 Au 10.270609 4.967183 10.260417 53 S 10.834535 2.873915 9.334288 54 Au 13.954891 12.777676 4.018918 55 S 15.778965 13.876999 5.024607 56 Au 15.389269 13.919060 7.335020 57 Au 13.679266 12.814798 10.463351 58 S 15.424051 14.165724 9.663260 59 Au 5.633516 11.791043 3.642610 60 S 3.538202 12.472057 4.488452 61 Au 3.696897 12.490764 6.826356 62 Au 5.472957 11.994422 10.136672 63 S 3.458651 12.706255 9.143620 64 Au 9.968492 9.881716 7.027941 65 C 3.358750 9.021134 2.736188 66 C 7.392074 4.984517 2.041006 67 C 4.834678 8.585757 11.589978 68 C 6.931581 3.453796 10.540834 69 C 2.213589 11.448984 9.636654 70 C 3.395041 14.244407 4.028875 71 C 7.360561 9.443678 1.983138 72 C 8.364873 12.771317 11.807799 73 C 5.737952 15.597622 10.630057 74 C 11.356044 15.518961 11.668034 75 C 12.326328 16.020104 2.837953 76 C 6.995466 14.939352 2.229526 77 C 11.157728 12.502561 2.107318 78 C 15.629541 15.649628 4.570946 79 C 14.904451 15.905609 9.926224 80 C 13.145183 10.145200 12.393572 81 C 16.718085 10.647077 10.970875 82 C 13.632444 5.733155 11.850325 83 C 14.389496 4.612845 3.104091 84 C 16.238439 10.032569 2.952073 85 C 12.095368 7.742797 2.215987 86 C 9.520644 2.051537 4.178449 87 C 12.575384 2.502485 9.781159 88 C 10.456527 7.648766 12.356956 89 H 2.799320 8.287717 2.141054 90 H 4.286232 9.297154 2.224326 91 H 2.746418 9.915194 2.904055 92 H 6.651377 4.681917 1.289636 93 H 8.288280 4.355454 1.962968 94 H 7.673959 6.032525 1.893027 95 H 5.925700 8.517111 11.661830 96 H 4.364732 7.884868 12.291738 97 H 4.515342 9.612260 11.812117 98 H 7.693682 2.682872 10.373646 99 H 6.023108 2.998725 10.956620 100 H 7.317835 4.215972 11.224888 101 H 2.108066 11.503208 10.727548 102 H 2.519296 10.440587 9.336568 103 H 1.263989 11.719787 9.158116 104 H 2.462639 14.622913 4.466542 105 H 3.340910 14.300535 2.934296 106 H 4.248227 14.824550 4.398372 107 H 7.025249 8.816972 2.818240 108 H 8.320919 9.069948 1.605814 109 H 6.615368 9.441489 1.177355 110 H 8.504573 13.440639 10.948616 111 H 9.340937 12.391220 12.137132 112 H 7.869020 13.303072 12.630508 113 H 6.199317 14.859262 11.293583 114 H 4.689257 15.327951 10.454105 115 H 5.801230 16.599057 11.074884 116 H 10.972763 16.355259 12.266737 117 H 12.425674 15.375194 11.867345 118 H 10.819431 14.598044 11.915763 119 H 12.035038 16.929465 2.297086 120 H 11.917200 15.139362 2.337882 121 H 13.418906 15.945316 2.876820 122 H 5.992767 14.525328 2.063214 123 H 7.743624 14.170982 2.011195 124 H 7.152704 15.815737 1.588079 125 H 11.570869 13.171667 1.341666 126 H 10.698284 13.077481 2.920117 127 H 10.400674 11.849671 1.654986 128 H 15.731004 15.727088 3.481117 129 H 16.456992 16.184575 5.054380 130 H 14.673477 16.068206 4.904600 131 H 13.919682 16.101511 9.487832 132 H 15.659125 16.550942 9.458550 133 H 14.885924 16.089807 11.007902 134 H 12.464916 9.550320 13.014922 135 H 13.876025 10.650760 13.036859 136 H 13.660542 9.495537 11.673609 137 H 17.060314 11.667311 10.761476 138 H 17.538605 10.059405 11.403373 139 H 15.871297 10.669913 11.663247 140 H 12.881894 4.938856 11.951623 141 H 13.178752 6.687026 12.131764 142 H 14.507307 5.536102 12.481048 143 H 13.830086 3.669610 3.145341 144 H 15.347851 4.460070 2.592391 145 H 13.792894 5.363412 2.577233 146 H 16.439776 11.110142 2.907869 147 H 15.243079 9.827354 2.544083 148 H 17.004808 9.480925 2.392702 149 H 12.727058 7.779536 3.111712 150 H 12.003793 8.750557 1.792593 151 H 12.524694 7.061967 1.469888 152 H 8.601859 2.535418 4.527843 153 H 9.602345 1.041926 4.601206 154 H 9.522171 1.994551 3.082600 155 H 13.254943 3.291344 9.443642 156 H 12.841050 1.549959 9.305381 157 H 12.625865 2.398103 10.872160 158 H 11.399290 7.821075 11.832449 159 H 10.619535 7.013445 13.237248 160 H 10.022061 8.611150 12.658484 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000338 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 0.622241 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 179 -18979.0075886 -0.0004540 0.001315 0.202936 Step 179 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.454014E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.131466E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.202936E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.599525Ha -20.4171149Ha 1.49E-02 79.2m 1 Ef -18978.595228Ha -20.4128176Ha 1.16E-02 79.2m 2 Ef -18978.603317Ha -20.4209073Ha 2.57E-03 79.2m 3 Ef -18978.602574Ha -20.4201639Ha 1.22E-03 79.2m 4 Ef -18978.602467Ha -20.4200567Ha 8.31E-04 79.3m 5 Ef -18978.602422Ha -20.4200121Ha 4.96E-04 79.3m 6 Ef -18978.602428Ha -20.4200177Ha 9.16E-05 79.3m 7 Ef -18978.602445Ha -20.4200354Ha 4.22E-05 79.3m 8 Ef -18978.602452Ha -20.4200416Ha 2.12E-05 79.3m 9 Ef -18978.602453Ha -20.4200433Ha 1.17E-05 79.4m 10 Ef -18978.602454Ha -20.4200440Ha 6.18E-06 79.4m 11 Ef -18978.602454Ha -20.4200442Ha 2.71E-06 79.4m 12 Ef -18978.602454Ha -20.4200442Ha 1.48E-06 79.4m 13 Ef -18978.602454Ha -20.4200443Ha 8.78E-07 79.4m 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: -0.12114Ha -3.296eV 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 15.885900 19.954523 17.613840 0.001203 -0.004068 0.000230 df S 13.917062 21.380941 21.469851 -0.000798 0.000810 -0.000779 df Au 16.849645 20.898797 8.674560 0.000267 0.000424 0.000578 df S 14.379510 21.141340 4.750499 0.000103 0.000065 -0.001012 df Au 18.115704 24.193691 13.052649 0.000333 0.000607 -0.001171 df Au 21.842115 26.412705 16.235295 0.000119 0.001151 0.003094 df Au 13.879172 25.599943 10.148167 0.000309 0.002340 0.001062 df Au 14.434916 15.487680 12.805646 -0.003746 0.002284 0.002524 df Au 10.676277 17.700688 15.808025 -0.001559 -0.004249 0.000399 df Au 15.223992 10.964843 9.985304 -0.004970 -0.004466 0.000127 df Au 23.126578 22.280366 13.393549 -0.001019 0.001823 -0.002041 df Au 26.459113 19.812363 16.366268 -0.006115 0.002013 -0.000239 df Au 22.364954 26.578227 10.787807 0.000432 -0.003393 -0.000209 df Au 27.291868 19.630336 11.039683 0.005450 -0.001811 0.000234 df Au 13.518575 20.992562 12.848672 -0.001124 0.000710 -0.001706 df S 8.070710 15.424815 18.732289 -0.000612 0.000128 -0.000035 df S 30.926369 17.974555 8.912732 -0.000963 -0.000448 0.000668 df Au 23.691996 16.392692 13.253581 0.002321 0.000728 0.000290 df Au 21.114216 19.621996 18.016715 -0.005975 0.000782 0.003740 df S 22.904747 21.531916 21.795354 0.003426 -0.000256 -0.002060 df Au 22.082292 19.566469 8.935255 0.001631 0.000073 -0.000777 df S 23.663223 21.616425 5.111840 -0.000649 -0.000016 -0.000191 df Au 23.435449 12.042800 16.284983 0.004857 -0.001069 0.000683 df S 22.110770 30.558057 8.618275 -0.000468 -0.000622 0.000431 df S 21.135848 30.146682 18.709700 0.000454 0.000904 -0.000819 df Au 19.526567 12.610473 12.795962 -0.003806 -0.001734 0.000862 df S 26.827865 10.930468 19.108556 0.000603 0.000498 -0.000338 df Au 24.162808 11.668730 10.899681 -0.004500 0.001841 -0.001284 df S 27.844960 9.633071 9.144682 0.000051 -0.000814 0.000029 df S 30.764275 18.706194 17.652569 -0.000682 -0.001996 0.001067 df Au 15.487470 10.714394 15.282787 0.005526 0.004800 -0.001689 df S 12.247033 7.827684 16.755461 0.000644 -0.001205 0.001074 df S 12.550256 8.879420 6.965391 0.000562 -0.000474 -0.000274 df S 13.388935 29.294659 7.518648 -0.000180 0.000150 -0.000096 df Au 18.097590 15.212085 17.289658 0.001693 -0.000999 0.000409 df S 17.396027 12.972717 21.237937 0.000138 0.000662 -0.000596 df Au 18.296494 15.774352 8.661929 0.000301 -0.000164 -0.002087 df S 19.663825 13.481575 4.917618 0.000120 0.000586 0.000629 df Au 13.453776 25.417688 15.463567 0.000207 -0.002503 0.000441 df Au 10.370994 17.885386 10.374255 0.006145 0.004792 0.000257 df S 6.960476 15.662474 8.284649 -0.001387 -0.000145 -0.000743 df S 12.433696 29.591536 17.006834 -0.000373 -0.000431 0.000333 df Au 10.186181 11.648775 17.733839 -0.000401 0.000471 -0.000501 df Au 9.798039 12.333741 7.557647 0.000015 0.000077 0.000006 df Au 16.776114 29.822060 17.896475 -0.000158 -0.000318 -0.000237 df Au 17.749791 29.894078 8.139100 0.000465 0.000308 0.000049 df Au 28.748691 14.871617 18.508328 0.000212 0.000567 -0.001286 df Au 29.315431 13.838126 8.945233 0.000003 0.000461 0.000147 df Au 20.221884 9.727789 7.246266 0.000313 -0.000532 0.000070 df S 20.824583 5.638882 8.891692 -0.000230 -0.000277 0.000699 df Au 20.552859 6.015277 13.284177 -0.000030 0.000333 -0.000083 df Au 19.379216 9.427247 19.417483 0.000197 -0.000150 0.001883 df S 20.478550 5.476630 17.675617 0.000193 0.000545 -0.001367 df Au 26.374453 24.136204 7.587763 0.000156 -0.000458 0.000465 df S 29.816899 26.217500 9.492119 -0.000186 -0.000015 -0.000543 df Au 29.057926 26.285853 13.855875 -0.000883 0.000561 -0.000143 df Au 25.819585 24.199346 19.780212 -0.000521 0.000849 0.000758 df S 29.123018 26.744475 18.260680 0.000479 -0.000944 0.000125 df Au 10.639567 22.288130 6.884355 -0.000473 -0.000395 0.000212 df S 6.680725 23.579222 8.481188 -0.000156 0.000303 0.000247 df Au 6.988924 23.602052 12.900361 0.000049 0.000123 0.000246 df Au 10.352015 22.669880 19.158669 -0.000285 0.000873 -0.000426 df S 6.542055 23.991590 17.281144 0.000226 -0.000229 -0.000318 df Au 18.832650 18.675878 13.263618 0.002863 0.000316 -0.000810 df C 6.340618 17.065576 5.173490 -0.000130 0.001178 0.000491 df C 13.958159 9.421446 3.839667 -0.000351 -0.000127 0.000103 df C 9.230567 16.189265 21.915546 -0.000250 0.000078 0.000185 df C 13.086292 6.461738 19.834789 -0.000022 -0.000039 -0.000161 df C 4.198994 21.608046 18.209353 -0.000110 -0.000039 0.000127 df C 6.415172 26.928152 7.615675 -0.000070 -0.000087 -0.000037 df C 13.906882 17.850276 3.755534 -0.000058 0.000047 0.000223 df C 15.802643 24.159839 22.327554 0.000145 -0.000583 0.000259 df C 10.870901 29.478489 20.103845 -0.000013 0.000008 -0.000044 df C 21.472763 29.294336 22.059624 -0.000084 0.000062 0.000059 df C 23.297764 30.276793 5.365447 -0.000072 -0.000057 0.000246 df C 13.204639 28.232836 4.213560 0.000069 -0.000417 -0.000339 df C 21.087434 23.626789 3.974553 0.000586 -0.000220 0.000385 df C 29.533436 29.566339 8.641929 -0.000254 -0.000424 -0.000025 df C 28.163316 30.042341 18.762908 -0.000927 -0.000050 -0.000258 df C 24.833341 19.166894 23.448996 -0.000631 0.000447 0.000099 df C 31.606590 20.131457 20.702342 -0.000874 0.002683 -0.000465 df C 25.737604 10.909477 22.404715 0.000793 -0.003344 0.001718 df C 27.182634 8.697926 5.870657 0.000721 0.000750 0.000410 df C 30.697721 18.941972 5.581396 0.000130 0.000163 -0.000842 df C 22.855670 14.616451 4.181972 0.000020 -0.000220 0.000080 df C 18.000983 3.862236 7.950332 0.000356 0.000055 -0.000108 df C 23.765091 4.779601 18.522408 -0.000018 0.000138 0.000388 df C 19.665224 14.515915 23.337623 -0.000350 -0.001039 -0.000623 df H 5.297786 15.679484 4.035275 0.000041 0.000044 -0.000185 df H 8.094986 17.595107 4.212799 0.000295 -0.000576 -0.000051 df H 5.173947 18.748006 5.489145 -0.000247 -0.000449 0.000097 df H 12.562626 8.853609 2.414169 0.000006 0.000135 0.000020 df H 15.652234 8.232841 3.695977 0.000071 0.000076 0.000001 df H 14.491958 11.402506 3.565705 0.000047 0.000062 -0.000056 df H 11.292932 16.043960 22.022342 -0.000023 0.000000 -0.000033 df H 8.349285 14.864770 23.245804 -0.000124 0.000100 -0.000004 df H 8.644951 18.131450 22.348179 0.000163 0.000050 -0.000078 df H 14.524475 5.006726 19.502890 -0.000050 0.000033 0.000018 df H 11.370611 5.598456 20.618799 -0.000070 0.000083 -0.000118 df H 13.822179 7.891217 21.135951 -0.000102 0.000062 -0.000020 df H 3.996338 21.709767 20.270555 0.000100 0.000010 0.000009 df H 4.784828 19.704242 17.644844 -0.000000 0.000093 0.000057 df H 2.403219 22.111312 17.302943 -0.000021 0.000071 0.000083 df H 4.653351 27.645874 8.441643 -0.000028 -0.000054 -0.000015 df H 6.312415 27.035764 5.547198 0.000020 -0.000063 -0.000046 df H 8.027774 28.022980 8.315090 -0.000067 -0.000032 0.000006 df H 13.277845 16.665738 5.335443 0.000051 -0.000044 0.000068 df H 15.721108 17.146514 3.038364 0.000014 0.000010 -0.000077 df H 12.496365 17.840384 2.234669 0.000034 -0.000058 0.000013 df H 16.059025 25.442459 20.716279 -0.000089 0.000160 -0.000029 df H 17.653231 23.451873 22.944856 0.000133 0.000126 -0.000268 df H 14.857866 25.144571 23.890744 0.000006 0.000160 -0.000083 df H 11.746488 28.087762 21.359965 0.000088 0.000120 0.000027 df H 8.889480 28.963821 19.775630 0.000061 -0.000048 0.000018 df H 10.984828 31.372495 20.941963 -0.000027 0.000013 -0.000027 df H 20.753233 30.872650 23.196704 0.000073 -0.000057 -0.000053 df H 23.492162 29.011233 22.438961 0.000073 -0.000030 -0.000000 df H 20.449559 27.556541 22.515048 0.000097 0.000005 -0.000050 df H 22.744449 31.994524 4.343654 0.000091 0.000033 0.000020 df H 22.531750 28.611193 4.416130 0.000029 -0.000101 -0.000053 df H 25.362400 30.141825 5.442479 0.000002 0.000089 -0.000030 df H 11.309940 27.448365 3.905049 0.000029 0.000144 0.000035 df H 14.620255 26.784102 3.796260 0.000054 0.000135 0.000052 df H 13.495744 29.890300 3.001578 -0.000080 0.000106 0.000026 df H 21.866638 24.896474 2.531503 -0.000063 0.000054 -0.000069 df H 20.221399 24.707791 5.515385 -0.000037 0.000010 0.000021 df H 19.657030 22.395622 3.115890 -0.000039 0.000107 -0.000113 df H 29.727908 29.716587 6.582835 0.000148 -0.000029 0.000020 df H 31.096561 30.576687 9.557253 -0.000073 0.000136 -0.000029 df H 27.726661 30.357860 9.271474 0.000021 0.000101 0.000132 df H 26.303756 30.422753 17.936951 0.000069 -0.000002 -0.000050 df H 29.597731 31.250754 17.877514 -0.000025 0.000193 -0.000036 df H 28.134841 30.387300 20.807599 0.000122 0.000167 0.000054 df H 23.552713 18.028825 24.615649 -0.000048 -0.000163 -0.000009 df H 26.182262 20.154119 24.675389 0.000256 -0.000090 -0.000161 df H 25.843567 17.950424 22.105145 0.000156 -0.000109 0.000013 df H 32.273922 22.051956 20.309790 0.000873 -0.000874 -0.000356 df H 33.144693 19.008459 21.527218 -0.000014 -0.000318 0.000119 df H 30.001731 20.177853 22.004073 0.000007 -0.001161 0.000273 df H 24.404553 9.338775 22.631938 -0.000351 0.000948 -0.000417 df H 24.790893 12.681821 22.889427 -0.000150 0.000280 -0.000127 df H 27.399110 10.664653 23.618617 -0.000128 0.001730 -0.000446 df H 26.120922 6.917938 5.947269 -0.000263 -0.000117 -0.000149 df H 28.991154 8.405229 4.900324 -0.000093 -0.000110 -0.000035 df H 26.055617 10.118994 4.878564 -0.000317 -0.000275 0.000022 df H 31.092605 20.975748 5.503474 -0.000005 -0.000068 0.000084 df H 28.817146 18.566517 4.801461 -0.000117 -0.000104 0.000075 df H 32.141426 17.893319 4.523437 0.000081 0.000003 0.000248 df H 24.045542 14.694885 5.876961 0.000004 0.000129 0.000052 df H 22.677786 16.518886 3.377896 0.000022 -0.000004 0.000009 df H 23.673712 13.330648 2.775387 -0.000051 0.000056 0.000039 df H 16.264791 4.779311 8.606002 0.000082 -0.000056 -0.000075 df H 18.162031 1.960569 8.762804 0.000090 -0.000121 0.000078 df H 18.005587 3.742646 5.880298 0.000149 0.000091 0.000052 df H 25.051186 6.270784 17.887086 0.000210 -0.000050 -0.000364 df H 24.270718 2.981864 17.620694 0.000326 0.000200 -0.000183 df H 23.860350 4.576807 20.583664 0.000056 0.000061 -0.000092 df H 21.449378 14.841982 22.351328 -0.000048 0.000056 0.000054 df H 19.964130 13.329412 25.011928 0.000072 0.000001 -0.000028 df H 18.835769 16.338966 23.882207 0.000004 0.000179 0.000040 df binding energy -20.8257115Ha -566.69668eV -13068.592kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3924435Ha Electrostatic = 5.3207399Ha Exchange-correlation = 7.3457369Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4056671Ha ===================== Total DFT-D energy = -18979.0081215Ha Total Energy Binding E Time Iter Ef -18979.008122Ha -20.8257115Ha 79.6m 15 Df binding energy extrapolated to T=0K -20.8257115 Ha -566.69668 eV Evaluating last optimization step: Predicted energy change = -0.000338 Ha Actual energy change = -0.000533 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.406456 10.559479 9.320843 2 S 7.364592 11.314307 11.361356 3 Au 8.916448 11.059167 4.590380 4 S 7.609309 11.187515 2.513856 5 Au 9.586418 12.802750 6.907164 6 Au 11.558350 13.977001 8.591348 7 Au 7.344542 13.546906 5.370179 8 Au 7.638628 8.195727 6.776456 9 Au 5.649642 9.366800 8.365247 10 Au 8.056189 5.802345 5.283995 11 Au 12.238058 11.790262 7.087561 12 Au 14.001559 10.484251 8.660656 13 Au 11.835024 14.064592 5.708662 14 Au 14.442234 10.387927 5.841949 15 Au 7.153722 11.108785 6.799224 16 S 4.270836 8.162460 9.912701 17 S 16.365530 9.511725 4.716415 18 Au 12.537265 8.674639 7.013493 19 Au 11.173162 10.383513 9.534035 20 S 12.120670 11.394199 11.533605 21 Au 11.685446 10.354130 4.728333 22 S 12.522038 11.438920 2.705069 23 Au 12.401505 6.372775 8.617642 24 S 11.700516 16.170627 4.560595 25 S 11.184609 15.952937 9.900747 26 Au 10.333014 6.673175 6.771332 27 S 14.196695 5.784154 10.111812 28 Au 12.786407 6.174826 5.767863 29 S 14.734918 5.097601 4.839157 30 S 16.279753 9.898891 9.341337 31 Au 8.195616 5.669813 8.087303 32 S 6.480851 4.142232 8.866608 33 S 6.641309 4.698787 3.685926 34 S 7.085119 15.502066 3.978697 35 Au 9.576832 8.049889 9.149293 36 S 9.205581 6.864866 11.238632 37 Au 9.682088 8.347428 4.583696 38 S 10.405648 7.134142 2.602291 39 Au 7.119432 13.450461 8.182967 40 Au 5.488094 9.464539 5.489819 41 S 3.683325 8.288224 4.384048 42 S 6.579628 15.659167 8.999629 43 Au 5.390295 6.164266 9.384344 44 Au 5.184899 6.526734 3.999334 45 Au 8.877537 15.781155 9.470407 46 Au 9.392785 15.819265 4.307026 47 Au 15.213152 7.869721 9.794185 48 Au 15.513058 7.322821 4.733614 49 Au 10.700960 5.147724 3.834559 50 S 11.019895 2.983968 4.705281 51 Au 10.876104 3.183148 7.029684 52 Au 10.255039 4.988684 10.275289 53 S 10.836782 2.898108 9.353534 54 Au 13.956760 12.772329 4.015271 55 S 15.778424 13.873703 5.023013 56 Au 15.376792 13.909875 7.332213 57 Au 13.663136 12.805743 10.467238 58 S 15.411238 14.152567 9.663136 59 Au 5.630217 11.794370 3.643044 60 S 3.535288 12.477587 4.488051 61 Au 3.698379 12.489668 6.826577 62 Au 5.478051 11.996384 10.138331 63 S 3.461907 12.695803 9.144788 64 Au 9.965809 9.882849 7.018804 65 C 3.355311 9.030714 2.737693 66 C 7.386339 4.985614 2.031864 67 C 4.884606 8.566990 11.597207 68 C 6.924968 3.419404 10.496118 69 C 2.222012 11.434486 9.635974 70 C 3.394763 14.249764 4.030042 71 C 7.359205 9.445959 1.987343 72 C 8.362398 12.784836 11.815233 73 C 5.752633 15.599344 10.638496 74 C 11.362897 15.501895 11.673450 75 C 12.328646 16.021789 2.839272 76 C 6.987594 14.940174 2.229720 77 C 11.158989 12.502758 2.103243 78 C 15.628421 15.645833 4.573112 79 C 14.903385 15.897722 9.928903 80 C 13.141238 10.142684 12.408674 81 C 16.725487 10.653108 10.955207 82 C 13.619754 5.773047 11.856064 83 C 14.384430 4.602744 3.106618 84 C 16.244534 10.023660 2.953548 85 C 12.094700 7.734693 2.213004 86 C 9.525710 2.043807 4.207134 87 C 12.575944 2.529256 9.801636 88 C 10.406388 7.681492 12.349738 89 H 2.803468 8.297226 2.135375 90 H 4.283682 9.310930 2.229317 91 H 2.737935 9.921017 2.904730 92 H 6.647855 4.685128 1.277523 93 H 8.282806 4.356632 1.955827 94 H 7.668814 6.033946 1.886890 95 H 5.975962 8.490098 11.653722 96 H 4.418251 7.866098 12.301150 97 H 4.574711 9.594750 11.826147 98 H 7.686021 2.649445 10.320485 99 H 6.017068 2.962575 10.910998 100 H 7.314382 4.175852 11.184663 101 H 2.114771 11.488314 10.726716 102 H 2.532022 10.427036 9.337250 103 H 1.271729 11.700803 9.156323 104 H 2.462448 14.629566 4.467125 105 H 3.340386 14.306710 2.935451 106 H 4.248115 14.829123 4.400156 107 H 7.026333 8.819129 2.823395 108 H 8.319252 9.073544 1.607833 109 H 6.612792 9.440724 1.182536 110 H 8.498070 13.463570 10.962583 111 H 9.341687 12.410197 12.141895 112 H 7.862444 13.305934 12.642437 113 H 6.215974 14.863403 11.303207 114 H 4.704110 15.326994 10.464813 115 H 5.812921 16.601610 11.082010 116 H 10.982138 16.337103 12.275167 117 H 12.431517 15.352083 11.874187 118 H 10.821441 14.582294 11.914450 119 H 12.035844 16.930773 2.298562 120 H 11.923289 15.140391 2.336916 121 H 13.421204 15.950367 2.880036 122 H 5.984962 14.525049 2.066463 123 H 7.736706 14.173536 2.008894 124 H 7.141640 15.817266 1.588366 125 H 11.571326 13.174647 1.339614 126 H 10.700704 13.074800 2.918616 127 H 10.402052 11.851253 1.648858 128 H 15.731332 15.725341 3.483486 129 H 16.455592 16.180486 5.057481 130 H 14.672317 16.064687 4.906252 131 H 13.919348 16.099027 9.491826 132 H 15.662445 16.537187 9.460373 133 H 14.888317 16.080267 11.010907 134 H 12.463559 9.540443 13.026041 135 H 13.855056 10.665100 13.057654 136 H 13.675827 9.498955 11.697539 137 H 17.078624 11.669393 10.747478 138 H 17.539416 10.058843 11.391713 139 H 15.876232 10.677660 11.644054 140 H 12.914334 4.941867 11.976306 141 H 13.118776 6.710931 12.112563 142 H 14.498985 5.643492 12.498434 143 H 13.822597 3.660815 3.147159 144 H 15.341458 4.447855 2.593140 145 H 13.788039 5.354741 2.581625 146 H 16.453498 11.099888 2.912313 147 H 15.249377 9.824978 2.540824 148 H 17.008510 9.468737 2.393700 149 H 12.724353 7.776198 3.109954 150 H 12.000568 8.741418 1.787506 151 H 12.527589 7.054275 1.468672 152 H 8.606957 2.529102 4.554100 153 H 9.610933 1.037489 4.637076 154 H 9.528147 1.980523 3.111720 155 H 13.256517 3.318356 9.465438 156 H 12.843511 1.577934 9.324470 157 H 12.626353 2.421942 10.892406 158 H 11.350522 7.854039 11.827813 159 H 10.564563 7.053621 13.235742 160 H 9.967460 8.646209 12.637920 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000407 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.340516 Norm of Displacement of Cartesian Coordinates: 0.495946 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 180 -18979.0081215 -0.0005330 0.001204 0.093727 Step 180 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.532959E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.120449E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.937272E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601291Ha -20.4188806Ha 1.49E-02 79.6m 1 Ef -18978.595794Ha -20.4133841Ha 1.16E-02 79.6m 2 Ef -18978.603877Ha -20.4214672Ha 2.57E-03 79.7m 3 Ef -18978.603137Ha -20.4207265Ha 1.22E-03 79.7m 4 Ef -18978.603026Ha -20.4206164Ha 8.26E-04 79.7m 5 Ef -18978.602981Ha -20.4205711Ha 4.95E-04 79.7m 6 Ef -18978.602984Ha -20.4205740Ha 9.14E-05 79.7m 7 Ef -18978.603003Ha -20.4205930Ha 3.98E-05 79.8m 8 Ef -18978.603007Ha -20.4205972Ha 1.88E-05 79.8m 9 Ef -18978.603009Ha -20.4205985Ha 1.10E-05 79.8m 10 Ef -18978.603009Ha -20.4205993Ha 6.69E-06 79.8m 11 Ef -18978.603010Ha -20.4206003Ha 2.61E-06 79.8m 12 Ef -18978.603011Ha -20.4206008Ha 1.15E-06 79.9m 13 Ef -18978.603011Ha -20.4206010Ha 7.03E-07 79.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17036Ha -4.636eV Energy of Lowest Unoccupied Molecular Orbital: -0.12095Ha -3.291eV 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 15.909936 20.002769 17.614310 0.000728 -0.004030 0.000201 df S 13.947097 21.438300 21.471895 -0.000627 0.001631 -0.000806 df Au 16.852226 20.909417 8.676681 0.000180 0.000806 0.000683 df S 14.372490 21.136591 4.756804 -0.000193 -0.000381 -0.000940 df Au 18.118417 24.202779 13.055771 0.000498 0.000887 -0.001053 df Au 21.843694 26.427111 16.222629 -0.000023 0.001272 0.002762 df Au 13.882083 25.600740 10.139967 0.000249 0.001921 0.001049 df Au 14.444138 15.488277 12.797632 -0.003150 0.001943 0.002510 df Au 10.680757 17.694282 15.812975 -0.002271 -0.004622 0.000870 df Au 15.211788 10.962219 9.984469 -0.005253 -0.004537 0.000427 df Au 23.133598 22.286921 13.399285 -0.000972 0.001997 -0.002064 df Au 26.475777 19.825707 16.373794 -0.005881 0.002612 0.000289 df Au 22.368223 26.578789 10.784420 0.000295 -0.003291 -0.000038 df Au 27.304838 19.639805 11.051433 0.005244 -0.001839 0.000686 df Au 13.519777 20.998259 12.853022 -0.000861 0.001016 -0.001803 df S 8.089149 15.421999 18.741308 -0.000874 0.000292 -0.001007 df S 30.937671 17.966508 8.927011 -0.000777 -0.000424 -0.000716 df Au 23.695896 16.407816 13.249237 0.002222 0.000852 -0.000253 df Au 21.139292 19.576609 18.007725 -0.005601 0.000733 0.004055 df S 22.881100 21.508173 21.792610 0.001860 -0.000379 -0.002455 df Au 22.084590 19.574044 8.938800 0.001494 0.000043 -0.000302 df S 23.681656 21.614659 5.111400 -0.000293 -0.000098 -0.000524 df Au 23.446151 12.045404 16.274173 0.004253 -0.000880 0.000274 df S 22.108083 30.551485 8.607269 -0.000187 -0.000745 0.000478 df S 21.126099 30.158201 18.690285 0.000393 0.000713 -0.001404 df Au 19.537701 12.614286 12.792602 -0.003330 -0.001569 0.000954 df S 26.846943 10.941642 19.105505 0.001095 0.001271 0.001439 df Au 24.179115 11.692008 10.894362 -0.004134 0.002136 -0.000929 df S 27.841161 9.630916 9.127348 -0.000033 -0.000718 0.000142 df S 30.775331 18.718162 17.674146 -0.000896 -0.002382 0.000218 df Au 15.491838 10.696057 15.265001 0.005252 0.004571 -0.001895 df S 12.229577 7.816342 16.702984 0.000319 -0.001401 0.000320 df S 12.529962 8.871661 6.976860 0.000388 -0.000390 -0.000152 df S 13.381877 29.291217 7.491868 -0.000601 0.000366 -0.000763 df Au 18.056393 15.218757 17.260386 0.002045 -0.001152 -0.000598 df S 17.392183 12.994515 21.230187 -0.000300 0.000511 -0.000936 df Au 18.297412 15.774614 8.656909 0.000278 -0.000386 -0.001918 df S 19.640787 13.466900 4.907926 0.000214 0.000216 0.000238 df Au 13.457056 25.431917 15.462544 0.000358 -0.002159 0.000723 df Au 10.363712 17.887350 10.387098 0.005640 0.004505 0.000152 df S 6.951571 15.670101 8.303429 -0.001600 0.001074 -0.001846 df S 12.427533 29.611831 16.985927 -0.000018 -0.000406 0.000705 df Au 10.187619 11.643503 17.711874 -0.000412 0.000651 -0.000311 df Au 9.782981 12.327331 7.575992 0.000354 -0.000457 -0.000038 df Au 16.766043 29.848992 17.866455 -0.000719 -0.000263 -0.000366 df Au 17.745281 29.890999 8.116177 0.000476 0.000418 0.000101 df Au 28.762813 14.883618 18.518750 0.000712 0.000809 -0.001346 df Au 29.314860 13.834907 8.938029 -0.000150 0.000307 0.000200 df Au 20.210901 9.725360 7.253532 0.000056 -0.000274 -0.000001 df S 20.833169 5.638836 8.908400 0.000522 -0.000277 0.000953 df Au 20.554332 6.023066 13.299682 0.000103 0.000326 0.000091 df Au 19.374411 9.443305 19.421639 0.000183 -0.000193 0.002060 df S 20.472090 5.487346 17.690127 0.000856 0.000397 -0.001251 df Au 26.388460 24.150330 7.579622 0.000199 -0.000282 0.000622 df S 29.832988 26.246932 9.467320 0.000052 0.000656 -0.000816 df Au 29.066125 26.282094 13.830924 -0.000813 0.000190 -0.000685 df Au 25.804130 24.178693 19.770555 -0.000004 0.000661 0.000366 df S 29.121656 26.708737 18.243701 0.000893 -0.001549 -0.000028 df Au 10.637226 22.285775 6.892158 -0.000288 -0.000370 0.000213 df S 6.681913 23.580950 8.492193 -0.000173 0.000397 -0.000193 df Au 6.997639 23.589235 12.914334 0.000094 0.000225 0.000320 df Au 10.358919 22.688491 19.185826 -0.000419 0.000971 0.000077 df S 6.544629 23.967499 17.297197 0.000251 -0.000901 -0.000062 df Au 18.834810 18.683591 13.257938 0.002899 0.000091 -0.000526 df C 6.327148 17.057443 5.196231 -0.000502 0.000690 0.002149 df C 13.931477 9.410235 3.846525 -0.000235 -0.000135 -0.000064 df C 9.281747 16.169150 21.922314 0.000057 0.000269 0.001048 df C 13.080475 6.441471 19.778551 0.000070 -0.000195 0.000163 df C 4.213256 21.577527 18.223529 0.000232 0.000430 -0.000035 df C 6.429554 26.932830 7.641165 0.000253 -0.000460 0.000025 df C 13.898789 17.848547 3.763873 0.000189 0.000537 0.000453 df C 15.799392 24.234086 22.328505 -0.000416 -0.000924 -0.000085 df C 10.871589 29.504291 20.083886 0.000530 -0.000087 -0.000372 df C 21.433535 29.299380 22.044465 -0.000251 -0.000179 0.000540 df C 23.309559 30.267907 5.360493 0.000227 0.000131 0.000445 df C 13.195311 28.219916 4.191901 -0.000129 -0.000347 -0.000179 df C 21.096693 23.611978 3.961328 -0.000130 0.000077 0.000230 df C 29.529474 29.594507 8.631543 -0.000272 -0.000834 0.000285 df C 28.190452 30.015889 18.780690 -0.000870 0.001458 0.000030 df C 24.833389 19.176960 23.482769 0.000406 -0.000779 0.000253 df C 31.566337 20.116725 20.753043 -0.001311 0.002615 -0.000037 df C 25.731568 10.866989 22.382313 -0.000857 -0.003590 -0.001030 df C 27.167263 8.707419 5.851417 0.000540 0.000772 0.000242 df C 30.744339 18.956618 5.609562 0.000203 0.000278 0.000942 df C 22.823027 14.618663 4.156661 0.000087 -0.000291 0.000090 df C 18.010116 3.846220 7.972954 -0.000654 -0.000507 -0.000360 df C 23.752277 4.776929 18.530674 -0.001101 -0.000003 0.000177 df C 19.672823 14.533725 23.330049 0.000651 -0.001376 0.000891 df H 5.286832 15.666758 4.061136 0.000300 0.000006 -0.000307 df H 8.078923 17.581793 4.227057 0.000292 -0.000644 -0.000162 df H 5.162848 18.743344 5.500080 -0.000043 -0.000460 -0.000089 df H 12.532799 8.840924 2.424723 -0.000008 0.000149 0.000027 df H 15.625032 8.221113 3.702066 0.000056 0.000066 0.000036 df H 14.464182 11.391220 3.570078 0.000019 0.000080 -0.000039 df H 11.344953 16.021815 22.006633 -0.000021 -0.000102 -0.000063 df H 8.412206 14.835485 23.250582 -0.000107 0.000074 -0.000094 df H 8.697823 18.108486 22.368570 0.000057 -0.000008 -0.000187 df H 14.518900 4.989095 19.437765 -0.000038 0.000127 0.000032 df H 11.369411 5.576695 20.570630 -0.000028 0.000098 -0.000068 df H 13.822624 7.870449 21.076691 -0.000080 0.000126 -0.000063 df H 4.000438 21.684586 20.283576 0.000057 -0.000008 0.000029 df H 4.810253 19.673937 17.669857 0.000007 0.000035 0.000084 df H 2.417850 22.066339 17.308651 -0.000012 0.000034 0.000097 df H 4.671388 27.656524 8.470758 -0.000104 0.000056 -0.000063 df H 6.322359 27.050004 5.573397 -0.000106 -0.000053 -0.000010 df H 8.046627 28.019524 8.342901 -0.000080 0.000017 0.000091 df H 13.269448 16.662365 5.342553 -0.000020 -0.000085 0.000030 df H 15.710847 17.142917 3.043441 -0.000071 0.000014 -0.000126 df H 12.487183 17.838931 2.243540 0.000016 -0.000080 -0.000054 df H 16.050488 25.518405 20.717540 0.000000 0.000164 0.000020 df H 17.655255 23.545600 22.953845 0.000176 0.000157 -0.000141 df H 14.842792 25.211516 23.889447 0.000017 0.000192 0.000022 df H 11.748563 28.118504 21.344249 0.000006 0.000128 0.000048 df H 8.890138 28.985451 19.759763 -0.000023 -0.000034 0.000038 df H 10.979480 31.400544 20.918249 -0.000135 0.000059 0.000025 df H 20.710246 30.879154 23.177114 0.000058 -0.000018 -0.000074 df H 23.448873 29.008113 22.439220 0.000043 -0.000030 0.000011 df H 20.399605 27.565073 22.486725 0.000076 0.000084 -0.000124 df H 22.760642 31.983986 4.333772 0.000052 -0.000041 -0.000010 df H 22.547324 28.601721 4.408234 -0.000004 -0.000159 -0.000134 df H 25.373358 30.131376 5.446823 -0.000049 0.000046 -0.000009 df H 11.302663 27.429022 3.888516 0.000091 0.000162 0.000073 df H 14.614913 26.774727 3.775331 0.000109 0.000161 0.000013 df H 13.480614 29.874965 2.975122 -0.000027 0.000106 0.000042 df H 21.873533 24.879206 2.515026 -0.000033 0.000014 -0.000042 df H 20.225405 24.694218 5.497759 0.000087 -0.000015 0.000000 df H 19.675597 22.368801 3.105311 0.000127 0.000037 -0.000144 df H 29.716028 29.752979 6.572038 0.000118 -0.000008 -0.000035 df H 31.091624 30.609801 9.543039 -0.000006 0.000119 -0.000113 df H 27.720867 30.376906 9.267218 -0.000001 0.000098 0.000019 df H 26.332048 30.414420 17.960513 0.000002 -0.000168 -0.000037 df H 29.634739 31.217470 17.903713 -0.000020 -0.000022 0.000057 df H 28.166719 30.337853 20.828972 0.000110 0.000042 0.000075 df H 23.558125 18.030811 24.647857 -0.000095 0.000024 0.000247 df H 26.149101 20.198898 24.716569 0.000094 0.000068 0.000047 df H 25.872741 17.970426 22.154003 0.000089 0.000219 -0.000044 df H 32.232459 22.044430 20.395408 0.000840 -0.000906 -0.000156 df H 33.094669 18.991069 21.592261 -0.000046 -0.000270 0.000183 df H 29.940990 20.141240 22.028294 0.000123 -0.001285 0.000061 df H 24.453725 9.249438 22.595999 0.000620 0.000102 -0.000031 df H 24.746873 12.614606 22.883319 0.000740 0.000989 0.000212 df H 27.383791 10.653440 23.619263 -0.000314 0.001452 0.000371 df H 26.094230 6.934418 5.925965 -0.000189 -0.000140 -0.000119 df H 28.972742 8.404569 4.878455 -0.000073 -0.000193 -0.000032 df H 26.049894 10.139792 4.865216 -0.000240 -0.000248 0.000070 df H 31.167393 20.985225 5.544964 0.000103 -0.000134 0.000048 df H 28.868055 18.607130 4.805319 -0.000168 -0.000295 -0.000237 df H 32.181419 17.897636 4.550943 0.000051 -0.000110 -0.000021 df H 24.018503 14.707516 5.846946 -0.000083 0.000252 0.000055 df H 22.629145 16.519968 3.353333 0.000011 0.000022 -0.000002 df H 23.643777 13.339222 2.745808 -0.000055 0.000129 -0.000034 df H 16.274208 4.761578 8.630568 0.000212 0.000016 -0.000016 df H 18.182931 1.948403 8.791311 0.000210 -0.000067 0.000049 df H 18.015638 3.721743 5.903384 0.000258 0.000044 0.000076 df H 25.047236 6.263134 17.896703 0.000497 0.000220 -0.000456 df H 24.248064 2.978968 17.624156 0.000238 0.000208 -0.000119 df H 23.853080 4.564705 20.590865 0.000179 -0.000032 -0.000109 df H 21.449320 14.871115 22.332807 -0.000222 0.000531 -0.000196 df H 19.973422 13.338056 24.995963 -0.000216 -0.000054 -0.000243 df H 18.841850 16.354711 23.879231 0.000063 0.000283 -0.000243 df binding energy -20.8262429Ha -566.71115eV -13068.926kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3336238Ha Electrostatic = 5.2637404Ha Exchange-correlation = 7.3433602Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4056419Ha ===================== Total DFT-D energy = -18979.0086530Ha Total Energy Binding E Time Iter Ef -18979.008653Ha -20.8262429Ha 80.0m 15 Df binding energy extrapolated to T=0K -20.8262429 Ha -566.71115 eV Evaluating last optimization step: Predicted energy change = -0.000407 Ha Actual energy change = -0.000531 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.419175 10.585010 9.321092 2 S 7.380486 11.344660 11.362437 3 Au 8.917814 11.064787 4.591502 4 S 7.605594 11.185002 2.517192 5 Au 9.587853 12.807559 6.908817 6 Au 11.559185 13.984625 8.584646 7 Au 7.346082 13.547328 5.365839 8 Au 7.643509 8.196043 6.772215 9 Au 5.652013 9.363411 8.367866 10 Au 8.049731 5.800957 5.283554 11 Au 12.241773 11.793731 7.090596 12 Au 14.010378 10.491312 8.664639 13 Au 11.836754 14.064889 5.706869 14 Au 14.449098 10.392937 5.848166 15 Au 7.154358 11.111800 6.801527 16 S 4.280593 8.160970 9.917473 17 S 16.371510 9.507467 4.723971 18 Au 12.539328 8.682643 7.011195 19 Au 11.186431 10.359495 9.529278 20 S 12.108157 11.381635 11.532153 21 Au 11.686662 10.358138 4.730210 22 S 12.531793 11.437985 2.704836 23 Au 12.407169 6.374153 8.611922 24 S 11.699094 16.167149 4.554771 25 S 11.179450 15.959033 9.890473 26 Au 10.338906 6.675192 6.769553 27 S 14.206790 5.790068 10.110198 28 Au 12.795037 6.187144 5.765048 29 S 14.732908 5.096461 4.829984 30 S 16.285604 9.905225 9.352755 31 Au 8.197928 5.660109 8.077891 32 S 6.471613 4.136230 8.838838 33 S 6.630570 4.694681 3.691995 34 S 7.081385 15.500245 3.964526 35 Au 9.555032 8.053420 9.133803 36 S 9.203547 6.876401 11.234531 37 Au 9.682574 8.347566 4.581039 38 S 10.393457 7.126377 2.597162 39 Au 7.121167 13.457991 8.182426 40 Au 5.484240 9.465578 5.496616 41 S 3.678613 8.292260 4.393985 42 S 6.576367 15.669906 8.988565 43 Au 5.391056 6.161476 9.372720 44 Au 5.176931 6.523343 4.009042 45 Au 8.872208 15.795406 9.454521 46 Au 9.390398 15.817636 4.294896 47 Au 15.220625 7.876072 9.799701 48 Au 15.512756 7.321118 4.729801 49 Au 10.695148 5.146439 3.838404 50 S 11.024438 2.983944 4.714122 51 Au 10.876884 3.187269 7.037889 52 Au 10.252497 4.997182 10.277489 53 S 10.833364 2.903779 9.361212 54 Au 13.964172 12.779804 4.010963 55 S 15.786937 13.889278 5.009890 56 Au 15.381131 13.907885 7.319010 57 Au 13.654958 12.794814 10.462127 58 S 15.410517 14.133655 9.654151 59 Au 5.628978 11.793124 3.647173 60 S 3.535916 12.478502 4.493875 61 Au 3.702991 12.482886 6.833971 62 Au 5.481704 12.006232 10.152702 63 S 3.463269 12.683054 9.153283 64 Au 9.966952 9.886930 7.015799 65 C 3.348183 9.026410 2.749727 66 C 7.372220 4.979682 2.035493 67 C 4.911689 8.556346 11.600789 68 C 6.921889 3.408680 10.466359 69 C 2.229559 11.418335 9.643476 70 C 3.402373 14.252240 4.043530 71 C 7.354922 9.445044 1.991756 72 C 8.360678 12.824126 11.815736 73 C 5.752997 15.612998 10.627935 74 C 11.342138 15.504564 11.665429 75 C 12.334887 16.017087 2.836651 76 C 6.982658 14.933336 2.218258 77 C 11.163889 12.494921 2.096245 78 C 15.626324 15.660739 4.567616 79 C 14.917745 15.883725 9.938313 80 C 13.141264 10.148010 12.426546 81 C 16.704186 10.645312 10.982038 82 C 13.616559 5.750563 11.844210 83 C 14.376297 4.607767 3.096437 84 C 16.269204 10.031410 2.968453 85 C 12.077426 7.735863 2.199610 86 C 9.530543 2.035332 4.219106 87 C 12.569164 2.527842 9.806010 88 C 10.410410 7.690916 12.345730 89 H 2.797671 8.290491 2.149061 90 H 4.275182 9.303884 2.236862 91 H 2.732061 9.918550 2.910517 92 H 6.632072 4.678415 1.283108 93 H 8.268411 4.350426 1.959049 94 H 7.654116 6.027974 1.889204 95 H 6.003490 8.478380 11.645409 96 H 4.451548 7.850600 12.303678 97 H 4.602690 9.582598 11.836938 98 H 7.683071 2.640115 10.286022 99 H 6.016433 2.951060 10.885509 100 H 7.314617 4.164862 11.153305 101 H 2.116941 11.474989 10.733606 102 H 2.545476 10.410999 9.350485 103 H 1.279471 11.677004 9.159344 104 H 2.471992 14.635202 4.482532 105 H 3.345648 14.314246 2.949315 106 H 4.258092 14.827293 4.414873 107 H 7.021890 8.817344 2.827157 108 H 8.313822 9.071641 1.610519 109 H 6.607932 9.439956 1.187230 110 H 8.493552 13.503758 10.963250 111 H 9.342758 12.459795 12.146652 112 H 7.854467 13.341360 12.641751 113 H 6.217072 14.879671 11.294890 114 H 4.704458 15.338440 10.456416 115 H 5.810091 16.616452 11.069461 116 H 10.959390 16.340545 12.264801 117 H 12.408609 15.350432 11.874324 118 H 10.795006 14.586809 11.899462 119 H 12.044413 16.925196 2.293333 120 H 11.931530 15.135379 2.332737 121 H 13.427003 15.944837 2.882335 122 H 5.981112 14.514813 2.057714 123 H 7.733879 14.168575 1.997819 124 H 7.133634 15.809151 1.574367 125 H 11.574975 13.165509 1.330895 126 H 10.702823 13.067617 2.909289 127 H 10.411877 11.837060 1.643260 128 H 15.725045 15.744598 3.477773 129 H 16.452979 16.198009 5.049959 130 H 14.669251 16.074766 4.904000 131 H 13.934320 16.094618 9.504294 132 H 15.682029 16.519574 9.474237 133 H 14.905186 16.054100 11.022218 134 H 12.466423 9.541495 13.043084 135 H 13.837508 10.688796 13.079445 136 H 13.691265 9.509540 11.723393 137 H 17.056683 11.665410 10.792785 138 H 17.512945 10.049641 11.426132 139 H 15.844090 10.658285 11.656871 140 H 12.940354 4.894592 11.957288 141 H 13.095481 6.675362 12.109331 142 H 14.490878 5.637558 12.498776 143 H 13.808472 3.669536 3.135885 144 H 15.331715 4.447506 2.581567 145 H 13.785010 5.365747 2.574561 146 H 16.493074 11.104903 2.934268 147 H 15.276317 9.846469 2.542865 148 H 17.029674 9.471021 2.408255 149 H 12.710044 7.782882 3.094071 150 H 11.974828 8.741990 1.774507 151 H 12.511748 7.058812 1.453019 152 H 8.611940 2.519719 4.567100 153 H 9.621993 1.031050 4.652161 154 H 9.533465 1.969462 3.123936 155 H 13.254427 3.314308 9.470527 156 H 12.831523 1.576402 9.326301 157 H 12.622507 2.415538 10.896217 158 H 11.350491 7.869455 11.818012 159 H 10.569480 7.058195 13.227294 160 H 9.970678 8.654540 12.636345 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000370 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 0.693135 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 181 -18979.0086530 -0.0005314 0.001302 0.156420 Step 181 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.531446E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.130161E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.156420E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.600117Ha -20.4177074Ha 1.49E-02 80.1m 1 Ef -18978.595911Ha -20.4135013Ha 1.16E-02 80.1m 2 Ef -18978.603955Ha -20.4215454Ha 2.57E-03 80.1m 3 Ef -18978.603237Ha -20.4208266Ha 1.22E-03 80.1m 4 Ef -18978.603129Ha -20.4207190Ha 8.20E-04 80.1m 5 Ef -18978.603087Ha -20.4206770Ha 4.89E-04 80.2m 6 Ef -18978.603094Ha -20.4206837Ha 9.22E-05 80.2m 7 Ef -18978.603112Ha -20.4207020Ha 4.15E-05 80.2m 8 Ef -18978.603117Ha -20.4207073Ha 2.02E-05 80.2m 9 Ef -18978.603119Ha -20.4207088Ha 1.12E-05 80.2m 10 Ef -18978.603120Ha -20.4207095Ha 6.34E-06 80.3m 11 Ef -18978.603120Ha -20.4207100Ha 2.73E-06 80.3m 12 Ef -18978.603120Ha -20.4207101Ha 1.42E-06 80.3m 13 Ef -18978.603120Ha -20.4207103Ha 8.75E-07 80.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17023Ha -4.632eV Energy of Lowest Unoccupied Molecular Orbital: -0.12079Ha -3.287eV 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 15.959693 20.049942 17.609503 0.000485 -0.004099 0.000416 df S 13.975492 21.461215 21.465901 -0.000948 0.001970 -0.000738 df Au 16.855891 20.907313 8.677212 0.000378 0.000770 0.000810 df S 14.366133 21.139345 4.762813 -0.000486 -0.000421 -0.000816 df Au 18.125938 24.203267 13.053669 0.000620 0.001127 -0.001142 df Au 21.849729 26.423417 16.212633 0.000016 0.001245 0.002684 df Au 13.883205 25.600466 10.147183 0.000290 0.001795 0.001177 df Au 14.442656 15.480594 12.778237 -0.002927 0.001886 0.002754 df Au 10.700514 17.674816 15.822977 -0.002403 -0.004996 0.001285 df Au 15.186062 10.952751 9.970568 -0.005544 -0.004633 0.000573 df Au 23.135931 22.281832 13.391821 -0.001012 0.001942 -0.002346 df Au 26.486442 19.824543 16.363920 -0.006193 0.002572 -0.000201 df Au 22.374210 26.575545 10.778307 0.000266 -0.003293 0.000003 df Au 27.319825 19.632080 11.052041 0.005207 -0.001794 0.001043 df Au 13.517114 20.999880 12.855820 -0.000879 0.001250 -0.002152 df S 8.138709 15.395719 18.766527 -0.000943 0.000189 -0.001399 df S 30.946001 17.951241 8.920360 -0.000665 -0.000316 -0.001209 df Au 23.693538 16.413525 13.233847 0.002409 0.001238 -0.000656 df Au 21.187827 19.473049 17.982499 -0.004719 0.000113 0.004455 df S 22.834849 21.470115 21.776646 0.000718 -0.000342 -0.002502 df Au 22.094083 19.574240 8.933743 0.001699 0.000246 0.000233 df S 23.691535 21.613052 5.104230 -0.000279 -0.000273 -0.000608 df Au 23.441688 12.052079 16.262742 0.004278 -0.000767 0.000373 df S 22.111678 30.549165 8.604589 -0.000152 -0.000744 0.000492 df S 21.149352 30.145671 18.695838 0.000560 0.000529 -0.001628 df Au 19.535772 12.597236 12.771532 -0.003278 -0.001806 0.000762 df S 26.833634 10.980037 19.118069 0.001230 0.000854 0.002053 df Au 24.184153 11.701985 10.883832 -0.004360 0.002301 -0.000885 df S 27.836689 9.618614 9.118298 -0.000011 -0.000738 0.000236 df S 30.803829 18.726657 17.630793 -0.000683 -0.002235 -0.000590 df Au 15.489617 10.669898 15.240407 0.005233 0.004707 -0.002015 df S 12.216335 7.780966 16.637146 0.000061 -0.001214 0.000020 df S 12.511765 8.867168 6.956539 0.000266 -0.000141 -0.000067 df S 13.382015 29.296085 7.500301 -0.000663 0.000499 -0.001115 df Au 17.985998 15.205734 17.215185 0.002062 -0.001510 -0.001100 df S 17.320312 13.027237 21.215215 -0.000621 0.000444 -0.001279 df Au 18.299082 15.772720 8.643000 0.000223 -0.000488 -0.001947 df S 19.628354 13.449875 4.899296 0.000243 0.000043 0.000172 df Au 13.477690 25.433307 15.475886 0.000298 -0.002049 0.000927 df Au 10.355349 17.890294 10.398539 0.005607 0.004237 0.000325 df S 6.950185 15.672295 8.307768 -0.001554 0.001296 -0.002020 df S 12.451845 29.619392 16.989384 0.000154 -0.000312 0.000793 df Au 10.204627 11.612182 17.692107 -0.000320 0.000714 -0.000278 df Au 9.775858 12.328078 7.565162 0.000465 -0.000576 0.000009 df Au 16.789267 29.849749 17.867973 -0.000838 -0.000239 -0.000487 df Au 17.746891 29.891252 8.120197 0.000414 0.000409 0.000139 df Au 28.766381 14.910240 18.511900 0.000690 0.000909 -0.000840 df Au 29.315166 13.821616 8.927283 -0.000188 0.000248 0.000267 df Au 20.203572 9.725660 7.271612 -0.000027 -0.000076 0.000123 df S 20.845496 5.647358 8.944996 0.000858 -0.000247 0.000644 df Au 20.557152 6.038440 13.338109 0.000051 0.000112 0.000062 df Au 19.344412 9.475703 19.449860 0.000319 -0.000456 0.002338 df S 20.462775 5.518012 17.732665 0.001044 0.000295 -0.001195 df Au 26.399976 24.139869 7.586420 0.000381 -0.000466 0.000684 df S 29.843050 26.234376 9.486001 0.000232 0.000708 -0.000965 df Au 29.060524 26.279569 13.848652 -0.000601 0.000328 -0.000823 df Au 25.754530 24.172846 19.778010 -0.000243 0.001302 0.000524 df S 29.084616 26.702027 18.265203 0.000719 -0.001370 0.000045 df Au 10.630906 22.291333 6.890287 -0.000251 -0.000349 -0.000032 df S 6.678406 23.589971 8.490695 -0.000110 0.000490 -0.000272 df Au 7.004615 23.585173 12.912983 0.000073 0.000187 0.000325 df Au 10.379453 22.691375 19.186060 -0.000087 0.001158 0.000049 df S 6.556679 23.945611 17.298780 0.000119 -0.001197 0.000142 df Au 18.831597 18.682088 13.242526 0.002721 0.000161 -0.000230 df C 6.316451 17.064818 5.207156 -0.000244 -0.000059 0.002425 df C 13.921517 9.403742 3.829100 -0.000101 -0.000061 -0.000132 df C 9.387819 16.118805 21.932947 0.000195 0.000341 0.001238 df C 13.074684 6.365124 19.693410 0.000135 -0.000084 0.000283 df C 4.232447 21.548262 18.217800 0.000344 0.000635 -0.000142 df C 6.429266 26.942022 7.641549 0.000408 -0.000529 0.000082 df C 13.890959 17.852000 3.770277 0.000263 0.000614 0.000539 df C 15.808021 24.260108 22.348382 -0.000533 -0.000787 -0.000362 df C 10.894891 29.512017 20.086379 0.000705 -0.000099 -0.000445 df C 21.451222 29.269564 22.047044 -0.000076 -0.000429 0.000575 df C 23.310948 30.267173 5.356755 0.000351 0.000208 0.000411 df C 13.191688 28.225350 4.201864 -0.000179 -0.000170 0.000025 df C 21.103912 23.609280 3.951443 -0.000490 0.000281 -0.000083 df C 29.543821 29.581205 8.645650 -0.000144 -0.000804 0.000517 df C 28.178141 30.016296 18.801892 -0.000658 0.001960 0.000081 df C 24.810526 19.198449 23.526957 0.000687 -0.001331 0.000494 df C 31.609063 20.112173 20.713338 -0.001018 0.001159 0.000285 df C 25.685415 10.929295 22.378026 -0.001583 -0.001798 -0.002773 df C 27.150643 8.690845 5.844581 0.000175 0.000392 0.000054 df C 30.745394 18.952403 5.610353 0.000163 0.000235 0.001746 df C 22.805765 14.609874 4.138295 0.000108 -0.000246 0.000053 df C 18.028146 3.838057 8.019086 -0.001011 -0.000615 -0.000314 df C 23.738983 4.818309 18.590709 -0.001220 0.000136 -0.000228 df C 19.571275 14.635678 23.301500 0.001081 -0.000935 0.001385 df H 5.287990 15.671374 4.064858 0.000307 -0.000003 -0.000333 df H 8.061117 17.613880 4.238862 0.000035 -0.000324 -0.000213 df H 5.140228 18.742129 5.516674 0.000036 -0.000170 -0.000109 df H 12.525027 8.835152 2.404593 -0.000040 0.000112 -0.000011 df H 15.612946 8.211157 3.689775 0.000008 0.000026 0.000057 df H 14.456773 11.383976 3.553391 -0.000025 0.000048 -0.000027 df H 11.451333 15.959778 21.981562 -0.000040 -0.000144 -0.000046 df H 8.533526 14.781185 23.266945 -0.000104 0.000066 -0.000101 df H 8.820148 18.058023 22.400027 0.000047 -0.000038 -0.000202 df H 14.508401 4.913993 19.328049 0.000003 0.000108 -0.000005 df H 11.365631 5.494271 20.483244 0.000001 0.000042 0.000007 df H 13.827084 7.775001 21.006204 -0.000162 0.000003 -0.000044 df H 4.014220 21.653425 20.277355 0.000040 0.000021 0.000019 df H 4.835456 19.646462 17.664711 -0.000036 0.000007 0.000083 df H 2.437496 22.032322 17.299463 -0.000026 0.000027 0.000094 df H 4.672204 27.667662 8.472072 -0.000147 0.000074 -0.000111 df H 6.319345 27.060008 5.573843 -0.000153 -0.000032 -0.000038 df H 8.047752 28.027420 8.341500 -0.000131 0.000003 0.000040 df H 13.261349 16.665849 5.348801 -0.000051 -0.000066 0.000003 df H 15.702259 17.145662 3.048498 -0.000048 0.000012 -0.000141 df H 12.478277 17.842604 2.250841 -0.000002 -0.000087 -0.000043 df H 16.058524 25.558793 20.748966 0.000045 0.000119 0.000058 df H 17.664371 23.573365 22.974980 0.000153 0.000049 -0.000039 df H 14.842940 25.217690 23.916293 0.000092 0.000042 0.000050 df H 11.770518 28.126544 21.348057 -0.000024 0.000083 0.000070 df H 8.913616 28.992335 19.761187 -0.000070 -0.000023 0.000053 df H 10.999875 31.408379 20.920962 -0.000181 0.000072 0.000029 df H 20.732625 30.846658 23.186642 0.000044 -0.000026 -0.000014 df H 23.465076 28.969080 22.442357 0.000029 0.000005 0.000017 df H 20.410174 27.537254 22.480295 0.000036 0.000094 -0.000100 df H 22.759079 31.982072 4.329685 -0.000001 -0.000071 -0.000042 df H 22.549346 28.600111 4.405624 -0.000012 -0.000132 -0.000126 df H 25.374687 30.131826 5.442066 -0.000152 0.000016 -0.000007 df H 11.299219 27.433031 3.900211 0.000076 0.000087 0.000087 df H 14.610813 26.780152 3.783182 0.000112 0.000148 -0.000009 df H 13.476369 29.879801 2.984233 0.000031 0.000072 0.000059 df H 21.881726 24.879365 2.508564 -0.000027 0.000001 0.000030 df H 20.228859 24.687646 5.488346 0.000106 -0.000020 0.000013 df H 19.687568 22.363000 3.092333 0.000191 -0.000004 -0.000145 df H 29.732257 29.737591 6.586035 0.000040 0.000024 -0.000057 df H 31.105829 30.595516 9.558206 0.000011 0.000057 -0.000121 df H 27.734354 30.365576 9.276241 -0.000021 0.000085 -0.000093 df H 26.326242 30.428871 17.974155 -0.000025 -0.000271 0.000008 df H 29.636375 31.205790 17.932061 -0.000003 -0.000100 0.000036 df H 28.145995 30.334072 20.850413 -0.000003 -0.000081 0.000009 df H 23.540013 18.037146 24.682226 -0.000037 0.000254 0.000326 df H 26.075721 20.265235 24.775022 -0.000043 0.000112 0.000159 df H 25.899841 18.003108 22.228767 0.000027 0.000247 -0.000202 df H 32.284183 22.038754 20.360946 0.000504 -0.000549 0.000003 df H 33.127997 18.976034 21.554073 -0.000072 -0.000175 0.000194 df H 29.982974 20.158096 21.986779 0.000362 -0.000749 -0.000092 df H 24.496290 9.247663 22.616276 0.001014 -0.000501 0.000177 df H 24.609583 12.632375 22.838385 0.000893 0.000767 0.000359 df H 27.329939 10.809860 23.641824 -0.000063 0.000631 0.000919 df H 26.078212 6.918416 5.926732 -0.000036 -0.000098 -0.000051 df H 28.953292 8.386694 4.866747 -0.000064 -0.000139 -0.000016 df H 26.032794 10.124818 4.861024 -0.000160 -0.000095 0.000060 df H 31.176695 20.979599 5.549095 0.000127 -0.000093 -0.000008 df H 28.866173 18.612726 4.808474 -0.000127 -0.000317 -0.000354 df H 32.172832 17.892210 4.539165 -0.000010 -0.000138 -0.000174 df H 24.003462 14.707628 5.826479 -0.000101 0.000274 0.000066 df H 22.602692 16.508535 3.330677 -0.000021 0.000040 -0.000019 df H 23.629319 13.330231 2.729159 -0.000021 0.000134 -0.000045 df H 16.290127 4.747640 8.678381 0.000279 0.000047 0.000003 df H 18.214575 1.944103 8.842885 0.000324 0.000002 0.000015 df H 18.030973 3.707058 5.949909 0.000322 -0.000003 0.000091 df H 25.033901 6.307741 17.964578 0.000467 0.000281 -0.000198 df H 24.244272 3.019882 17.690605 0.000133 0.000168 -0.000009 df H 23.830022 4.608124 20.652038 0.000249 0.000002 -0.000008 df H 21.345782 14.980954 22.303526 -0.000396 0.000589 -0.000305 df H 19.878786 13.471819 24.988102 -0.000277 0.000035 -0.000425 df H 18.711969 16.454463 23.812964 0.000012 0.000223 -0.000225 df binding energy -20.8268666Ha -566.72812eV -13069.317kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2983609Ha Electrostatic = 5.2290659Ha Exchange-correlation = 7.3426623Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4061562Ha ===================== Total DFT-D energy = -18979.0092766Ha Total Energy Binding E Time Iter Ef -18979.009277Ha -20.8268666Ha 80.4m 15 Df binding energy extrapolated to T=0K -20.8268666 Ha -566.72812 eV Evaluating last optimization step: Predicted energy change = -0.000370 Ha Actual energy change = -0.000624 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.445506 10.609973 9.318548 2 S 7.395512 11.356786 11.359266 3 Au 8.919754 11.063674 4.591783 4 S 7.602230 11.186460 2.520372 5 Au 9.591833 12.807817 6.907704 6 Au 11.562379 13.982670 8.579356 7 Au 7.346676 13.547183 5.369658 8 Au 7.642725 8.191978 6.761952 9 Au 5.662468 9.353110 8.373159 10 Au 8.036118 5.795946 5.276197 11 Au 12.243008 11.791038 7.086647 12 Au 14.016022 10.490696 8.659414 13 Au 11.839922 14.063173 5.703634 14 Au 14.457029 10.388849 5.848488 15 Au 7.152949 11.112658 6.803007 16 S 4.306820 8.147064 9.930819 17 S 16.375918 9.499388 4.720451 18 Au 12.538080 8.685663 7.003050 19 Au 11.212115 10.304694 9.515929 20 S 12.083682 11.361496 11.523705 21 Au 11.691685 10.358242 4.727533 22 S 12.537021 11.437134 2.701042 23 Au 12.404807 6.377686 8.605872 24 S 11.700996 16.165922 4.553352 25 S 11.191755 15.952402 9.893412 26 Au 10.337886 6.666170 6.758404 27 S 14.199748 5.810385 10.116847 28 Au 12.797703 6.192424 5.759476 29 S 14.730542 5.089951 4.825195 30 S 16.300684 9.909720 9.329814 31 Au 8.196752 5.646267 8.064876 32 S 6.464606 4.117510 8.803999 33 S 6.620941 4.692303 3.681242 34 S 7.081458 15.502820 3.968988 35 Au 9.517780 8.046528 9.109884 36 S 9.165514 6.893717 11.226608 37 Au 9.683457 8.346564 4.573679 38 S 10.386878 7.117368 2.592596 39 Au 7.132087 13.458726 8.189486 40 Au 5.479815 9.467136 5.502670 41 S 3.677879 8.293421 4.396282 42 S 6.589233 15.673907 8.990395 43 Au 5.400056 6.144902 9.362260 44 Au 5.173161 6.523738 4.003311 45 Au 8.884497 15.795807 9.455324 46 Au 9.391250 15.817769 4.297023 47 Au 15.222513 7.890159 9.796076 48 Au 15.512918 7.314084 4.724115 49 Au 10.691270 5.146598 3.847971 50 S 11.030961 2.988453 4.733488 51 Au 10.878376 3.195405 7.058224 52 Au 10.236622 5.014326 10.292423 53 S 10.828434 2.920006 9.383722 54 Au 13.970266 12.774269 4.014560 55 S 15.792262 13.882634 5.019776 56 Au 15.378167 13.906549 7.328391 57 Au 13.628710 12.791719 10.466072 58 S 15.390916 14.130104 9.665529 59 Au 5.625633 11.796065 3.646183 60 S 3.534060 12.483275 4.493082 61 Au 3.706682 12.480736 6.833256 62 Au 5.492570 12.007759 10.152826 63 S 3.469645 12.671472 9.154120 64 Au 9.965252 9.886135 7.007643 65 C 3.342522 9.030313 2.755508 66 C 7.366950 4.976246 2.026272 67 C 4.967820 8.529704 11.606416 68 C 6.918825 3.368279 10.421304 69 C 2.239714 11.402849 9.640445 70 C 3.402221 14.257104 4.043734 71 C 7.350779 9.446872 1.995144 72 C 8.365244 12.837896 11.826255 73 C 5.765328 15.617087 10.629254 74 C 11.351498 15.488786 11.666793 75 C 12.335622 16.016698 2.834673 76 C 6.980741 14.936212 2.223531 77 C 11.167709 12.493493 2.091013 78 C 15.633917 15.653700 4.575081 79 C 14.911230 15.883940 9.949533 80 C 13.129165 10.159382 12.449930 81 C 16.726796 10.642903 10.961026 82 C 13.592136 5.783534 11.841941 83 C 14.367501 4.598997 3.092819 84 C 16.269762 10.029180 2.968871 85 C 12.068291 7.731212 2.189891 86 C 9.540084 2.031012 4.243518 87 C 12.562129 2.549739 9.837779 88 C 10.356673 7.744867 12.330623 89 H 2.798284 8.292934 2.151030 90 H 4.265759 9.320864 2.243109 91 H 2.720091 9.917907 2.919298 92 H 6.627959 4.675361 1.272456 93 H 8.262015 4.345157 1.952545 94 H 7.650195 6.024141 1.880374 95 H 6.059785 8.445551 11.632142 96 H 4.515747 7.821866 12.312337 97 H 4.667421 9.555894 11.853584 98 H 7.677515 2.600373 10.227963 99 H 6.014433 2.907443 10.839266 100 H 7.316978 4.114353 11.116005 101 H 2.124234 11.458499 10.730314 102 H 2.558813 10.396460 9.347763 103 H 1.289867 11.659003 9.154481 104 H 2.472424 14.641096 4.483228 105 H 3.344054 14.319540 2.949551 106 H 4.258687 14.831472 4.414132 107 H 7.017604 8.819188 2.830464 108 H 8.309278 9.073094 1.613196 109 H 6.603220 9.441899 1.191094 110 H 8.497805 13.525131 10.979880 111 H 9.347582 12.474488 12.157836 112 H 7.854546 13.344627 12.655957 113 H 6.228690 14.883926 11.296905 114 H 4.716883 15.342083 10.457170 115 H 5.820883 16.620599 11.070897 116 H 10.971233 16.323348 12.269842 117 H 12.417184 15.329777 11.875984 118 H 10.800599 14.572087 11.896060 119 H 12.043586 16.924184 2.291171 120 H 11.932600 15.134527 2.331356 121 H 13.427706 15.945076 2.879817 122 H 5.979289 14.516935 2.063903 123 H 7.731710 14.171446 2.001974 124 H 7.131388 15.811710 1.579188 125 H 11.579311 13.165593 1.327475 126 H 10.704651 13.064140 2.904308 127 H 10.418212 11.833990 1.636392 128 H 15.733633 15.736455 3.485179 129 H 16.460496 16.190450 5.057985 130 H 14.676388 16.068771 4.908775 131 H 13.931247 16.102265 9.511513 132 H 15.682894 16.513393 9.489238 133 H 14.894219 16.052100 11.033564 134 H 12.456838 9.544847 13.061271 135 H 13.798677 10.723900 13.110377 136 H 13.705606 9.526835 11.762957 137 H 17.084054 11.662406 10.774548 138 H 17.530581 10.041685 11.405924 139 H 15.866307 10.667205 11.634902 140 H 12.962878 4.893652 11.968018 141 H 13.022831 6.684765 12.085553 142 H 14.462381 5.720332 12.510714 143 H 13.799996 3.661068 3.136291 144 H 15.321422 4.438048 2.575371 145 H 13.775961 5.357823 2.572343 146 H 16.497997 11.101926 2.936455 147 H 15.275321 9.849430 2.544535 148 H 17.025129 9.468150 2.402023 149 H 12.702085 7.782941 3.083240 150 H 11.960830 8.735941 1.762518 151 H 12.504097 7.054054 1.444209 152 H 8.620364 2.512343 4.592401 153 H 9.638738 1.028775 4.679453 154 H 9.541580 1.961690 3.148556 155 H 13.247370 3.337913 9.506445 156 H 12.829516 1.598053 9.361465 157 H 12.610305 2.438514 10.928588 158 H 11.295701 7.927580 11.802518 159 H 10.519401 7.128979 13.223134 160 H 9.901948 8.707327 12.601278 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000497 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.409476 Norm of Displacement of Cartesian Coordinates: 0.542353 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 182 -18979.0092766 -0.0006236 0.001529 0.108198 Step 182 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.623632E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.152862E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.108198E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601689Ha -20.4192790Ha 1.49E-02 80.5m 1 Ef -18978.596270Ha -20.4138601Ha 1.16E-02 80.5m 2 Ef -18978.604286Ha -20.4218755Ha 2.56E-03 80.5m 3 Ef -18978.603585Ha -20.4211754Ha 1.22E-03 80.6m 4 Ef -18978.603476Ha -20.4210663Ha 8.22E-04 80.6m 5 Ef -18978.603436Ha -20.4210259Ha 5.09E-04 80.6m 6 Ef -18978.603440Ha -20.4210302Ha 9.28E-05 80.6m 7 Ef -18978.603458Ha -20.4210475Ha 4.55E-05 80.6m 8 Ef -18978.603465Ha -20.4210554Ha 2.29E-05 80.7m 9 Ef -18978.603467Ha -20.4210573Ha 1.30E-05 80.7m 10 Ef -18978.603468Ha -20.4210581Ha 6.79E-06 80.7m 11 Ef -18978.603468Ha -20.4210578Ha 3.05E-06 80.7m 12 Ef -18978.603468Ha -20.4210576Ha 1.70E-06 80.7m 13 Ef -18978.603468Ha -20.4210575Ha 9.63E-07 80.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17016Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.12068Ha -3.284eV 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 15.995753 20.091950 17.619565 -0.000495 -0.003816 0.000802 df S 14.011909 21.504514 21.475084 -0.001138 0.002269 -0.000783 df Au 16.856273 20.899909 8.683115 0.000667 0.000379 0.000851 df S 14.361411 21.132435 4.775460 -0.000646 -0.000322 -0.000252 df Au 18.127125 24.200779 13.058471 0.000633 0.001337 -0.001027 df Au 21.851320 26.427657 16.201054 -0.000106 0.001290 0.002317 df Au 13.879638 25.595369 10.145692 -0.000013 0.001848 0.001021 df Au 14.451150 15.474126 12.772611 -0.002173 0.001742 0.002704 df Au 10.705924 17.661674 15.835359 -0.002894 -0.005184 0.001948 df Au 15.173355 10.951166 9.963570 -0.005781 -0.004626 0.000329 df Au 23.141092 22.275212 13.398542 -0.000950 0.001415 -0.002277 df Au 26.505280 19.824970 16.367574 -0.006542 0.002818 -0.000337 df Au 22.377341 26.567594 10.774811 0.000211 -0.003202 0.000022 df Au 27.333196 19.631149 11.065952 0.004862 -0.001743 0.001527 df Au 13.517578 20.997211 12.865263 -0.000792 0.001521 -0.002479 df S 8.161530 15.375282 18.782677 -0.001107 0.000100 -0.001582 df S 30.968124 17.960398 8.931581 -0.000218 -0.000134 -0.001423 df Au 23.693756 16.417912 13.229795 0.002183 0.001593 -0.001211 df Au 21.239666 19.397597 17.956011 -0.003227 -0.000407 0.004287 df S 22.814635 21.434466 21.762761 0.000033 -0.000603 -0.002375 df Au 22.092541 19.576014 8.942332 0.001290 0.000293 0.000911 df S 23.707424 21.606170 5.113485 -0.000227 -0.000329 -0.000803 df Au 23.443007 12.042372 16.254952 0.004108 -0.000852 0.000854 df S 22.119870 30.541345 8.595766 -0.000162 -0.000602 0.000385 df S 21.142993 30.150828 18.680465 0.000194 0.000448 -0.001733 df Au 19.545164 12.590239 12.764022 -0.002478 -0.001928 0.000409 df S 26.826465 10.986923 19.121396 0.001591 -0.000352 0.001890 df Au 24.192491 11.717079 10.871458 -0.004554 0.002456 -0.000696 df S 27.837650 9.632597 9.089803 0.000126 -0.000633 0.000295 df S 30.824393 18.733733 17.639184 -0.000195 -0.001068 -0.001687 df Au 15.496182 10.645948 15.231171 0.004948 0.004369 -0.001599 df S 12.206383 7.763434 16.595193 -0.000206 -0.000724 -0.000177 df S 12.499751 8.862212 6.953264 -0.000011 0.000367 0.000062 df S 13.389458 29.295690 7.501903 -0.000539 0.000575 -0.001301 df Au 17.934068 15.206667 17.191377 0.001954 -0.001404 -0.001477 df S 17.294736 13.044282 21.207287 -0.000952 0.000191 -0.001507 df Au 18.296900 15.776133 8.642359 0.000130 0.000035 -0.001669 df S 19.597436 13.446133 4.890661 0.000293 -0.000428 0.000158 df Au 13.480890 25.441036 15.471591 0.000389 -0.002015 0.000798 df Au 10.351956 17.884138 10.414871 0.005173 0.003732 0.000241 df S 6.956078 15.666649 8.325920 -0.000933 0.001123 -0.001208 df S 12.452076 29.639081 16.958813 0.000464 -0.000010 0.000723 df Au 10.211458 11.591937 17.679058 -0.000173 0.000674 -0.000240 df Au 9.774008 12.323834 7.570923 0.000491 -0.000595 0.000051 df Au 16.786625 29.861929 17.845465 -0.000715 -0.000250 -0.000563 df Au 17.752981 29.882900 8.124630 0.000128 0.000292 0.000197 df Au 28.760858 14.924179 18.543505 0.000336 0.000696 0.000284 df Au 29.324710 13.833499 8.916063 -0.000211 0.000238 0.000304 df Au 20.185594 9.740664 7.283703 -0.000309 0.000347 0.000112 df S 20.851144 5.664740 8.956491 0.001049 -0.000121 -0.000004 df Au 20.553562 6.025582 13.356675 0.000072 -0.000260 0.000040 df Au 19.326242 9.484544 19.457365 0.000462 -0.000914 0.002267 df S 20.441284 5.517530 17.756954 0.000726 0.000331 -0.000824 df Au 26.412111 24.140438 7.598194 0.000434 -0.000434 0.000585 df S 29.858679 26.240740 9.495582 0.000403 0.000490 -0.000671 df Au 29.089417 26.283494 13.861579 -0.000004 0.000403 -0.000672 df Au 25.730936 24.156133 19.773154 -0.000150 0.001200 0.000432 df S 29.077293 26.681216 18.280400 0.000464 -0.000869 0.000058 df Au 10.629467 22.289241 6.897124 -0.000018 -0.000364 -0.000243 df S 6.683150 23.591776 8.505396 0.000023 0.000367 -0.000331 df Au 7.018492 23.573088 12.927934 0.000076 0.000159 0.000191 df Au 10.402269 22.701452 19.205333 0.000298 0.001124 0.000257 df S 6.567190 23.921246 17.316633 -0.000010 -0.001303 0.000301 df Au 18.832032 18.679695 13.238567 0.002876 -0.000085 -0.000185 df C 6.311716 17.056816 5.222847 0.000211 -0.001264 0.001549 df C 13.907067 9.390142 3.822637 0.000194 0.000140 -0.000194 df C 9.459819 16.080787 21.932225 0.000343 0.000263 0.000718 df C 13.062844 6.308268 19.634812 0.000128 0.000028 0.000333 df C 4.251518 21.512928 18.227077 0.000365 0.000623 -0.000197 df C 6.439501 26.947723 7.667363 0.000330 -0.000435 0.000079 df C 13.875713 17.847740 3.776275 0.000251 0.000418 0.000375 df C 15.827459 24.312144 22.366163 -0.000439 -0.000233 -0.000518 df C 10.881278 29.538733 20.049993 0.000605 -0.000097 -0.000357 df C 21.436760 29.276641 22.032886 0.000031 -0.000370 0.000437 df C 23.315200 30.251604 5.346332 0.000372 0.000245 0.000180 df C 13.208407 28.221025 4.206087 -0.000127 0.000247 0.000413 df C 21.111742 23.586470 3.945286 -0.000825 0.000465 -0.000411 df C 29.546187 29.586619 8.645743 0.000044 -0.000326 0.000393 df C 28.190278 29.995448 18.827694 0.000156 0.001668 0.000240 df C 24.815605 19.219872 23.558667 0.001600 -0.001551 0.000475 df C 31.627454 20.107209 20.728350 -0.000028 -0.001849 0.000760 df C 25.635115 10.935742 22.363312 -0.002422 0.001687 -0.004092 df C 27.134796 8.702842 5.817707 -0.000518 -0.000388 -0.000301 df C 30.764849 18.972092 5.626719 -0.000011 -0.000038 0.002184 df C 22.767053 14.611705 4.104759 0.000075 -0.000015 -0.000000 df C 18.042445 3.841509 8.030647 -0.001035 -0.000524 -0.000128 df C 23.716810 4.828200 18.630582 -0.000784 0.000277 -0.000697 df C 19.531238 14.717857 23.264742 0.001116 0.000252 0.001501 df H 5.283929 15.660270 4.084578 0.000160 -0.000005 -0.000146 df H 8.047532 17.626761 4.251217 -0.000334 0.000409 -0.000182 df H 5.131936 18.732492 5.537394 0.000171 0.000396 -0.000125 df H 12.507769 8.817482 2.402085 -0.000082 -0.000005 -0.000040 df H 15.595606 8.193690 3.684359 -0.000110 -0.000039 0.000029 df H 14.443010 11.369076 3.541708 -0.000095 -0.000019 0.000023 df H 11.524087 15.924351 21.947488 -0.000064 -0.000171 0.000084 df H 8.629837 14.733378 23.271752 -0.000074 0.000042 -0.000098 df H 8.896100 18.015605 22.423057 -0.000021 -0.000056 -0.000094 df H 14.489744 4.855596 19.248740 0.000039 0.000052 -0.000016 df H 11.352828 5.433653 20.418893 0.000018 -0.000089 0.000109 df H 13.825447 7.697751 20.963380 -0.000184 -0.000097 0.000010 df H 4.022817 21.618365 20.285583 -0.000030 0.000076 0.000055 df H 4.864560 19.613541 17.677052 -0.000061 -0.000046 0.000058 df H 2.458695 21.989257 17.300546 -0.000031 0.000038 0.000073 df H 4.686719 27.674639 8.505361 -0.000120 0.000042 -0.000115 df H 6.323650 27.072730 5.600428 -0.000157 -0.000001 -0.000005 df H 8.063150 28.026914 8.365073 -0.000069 0.000030 0.000013 df H 13.240639 16.662023 5.352732 -0.000063 -0.000006 -0.000045 df H 15.685086 17.135517 3.055701 -0.000037 0.000015 -0.000085 df H 12.463022 17.846834 2.256935 -0.000062 -0.000045 0.000006 df H 16.080606 25.611612 20.768248 0.000078 -0.000026 0.000071 df H 17.681113 23.627330 23.002930 0.000047 -0.000084 0.000148 df H 14.852196 25.260737 23.932824 0.000181 -0.000187 0.000152 df H 11.748051 28.151363 21.315938 -0.000025 0.000006 0.000080 df H 8.900390 29.022956 19.716413 -0.000084 -0.000003 0.000046 df H 10.986984 31.435442 20.883536 -0.000178 0.000067 0.000005 df H 20.716351 30.854599 23.170629 -0.000007 -0.000003 0.000058 df H 23.449389 28.975238 22.433230 -0.000009 -0.000008 0.000022 df H 20.393608 27.545235 22.466638 -0.000058 -0.000008 0.000016 df H 22.765870 31.965630 4.316676 -0.000062 -0.000101 -0.000042 df H 22.547500 28.584737 4.400776 0.000031 -0.000008 -0.000008 df H 25.378791 30.109273 5.431026 -0.000038 -0.000056 0.000042 df H 11.317856 27.425136 3.898979 0.000067 -0.000088 0.000036 df H 14.627970 26.774065 3.793439 0.000098 0.000067 -0.000059 df H 13.497685 29.871647 2.984674 0.000118 -0.000015 0.000036 df H 21.888132 24.854248 2.500075 0.000061 -0.000045 0.000132 df H 20.227199 24.665285 5.476295 0.000059 -0.000079 0.000015 df H 19.704639 22.327119 3.090115 0.000177 -0.000104 -0.000065 df H 29.724514 29.738129 6.584796 -0.000179 0.000088 -0.000116 df H 31.107444 30.607749 9.551331 0.000038 -0.000041 -0.000116 df H 27.734341 30.363950 9.278074 -0.000073 -0.000007 -0.000249 df H 26.345429 30.425203 17.991331 -0.000208 -0.000229 0.000038 df H 29.659840 31.180459 17.971764 -0.000129 -0.000200 -0.000050 df H 28.143002 30.303229 20.877041 -0.000224 -0.000158 -0.000141 df H 23.553557 18.041968 24.705969 0.000066 0.000469 0.000245 df H 26.032769 20.327882 24.817228 -0.000541 0.000150 0.000058 df H 25.947752 18.034672 22.288951 -0.000128 0.000309 -0.000018 df H 32.292653 22.041027 20.382950 -0.000333 0.000349 0.000250 df H 33.141736 18.972707 21.576333 -0.000096 0.000027 0.000089 df H 29.994615 20.178249 21.993112 0.000321 0.000544 -0.000218 df H 24.494841 9.217994 22.596724 0.001219 -0.000938 0.000608 df H 24.501897 12.601240 22.812747 0.000534 -0.000363 0.000521 df H 27.268815 10.836129 23.645765 0.000491 -0.000678 0.001052 df H 26.061295 6.932586 5.908540 0.000215 -0.000024 0.000095 df H 28.934982 8.396943 4.835706 -0.000014 0.000026 0.000015 df H 26.021375 10.142692 4.837635 0.000071 0.000137 0.000019 df H 31.204557 20.997872 5.568362 0.000101 -0.000026 -0.000091 df H 28.883036 18.643906 4.827790 0.000087 -0.000234 -0.000317 df H 32.182805 17.910060 4.544289 -0.000071 -0.000128 -0.000355 df H 23.976825 14.710498 5.784195 -0.000093 0.000164 0.000045 df H 22.554533 16.509750 3.298153 -0.000073 0.000046 -0.000065 df H 23.583210 13.332248 2.690781 0.000044 0.000064 -0.000047 df H 16.300342 4.737965 8.697200 0.000242 0.000025 0.000025 df H 18.243321 1.946785 8.848455 0.000363 0.000090 -0.000067 df H 18.039262 3.713242 5.961017 0.000276 -0.000151 0.000023 df H 25.007263 6.323365 18.011277 0.000213 0.000349 0.000187 df H 24.231816 3.028616 17.738447 0.000023 0.000028 0.000143 df H 23.798614 4.622642 20.693144 0.000309 0.000069 0.000061 df H 21.296770 15.075915 22.254270 -0.000340 0.000444 -0.000306 df H 19.864133 13.580017 24.964898 -0.000041 0.000103 -0.000457 df H 18.642924 16.527186 23.757370 -0.000113 -0.000020 -0.000073 df binding energy -20.8275764Ha -566.74743eV -13069.763kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2942364Ha Electrostatic = 5.2259640Ha Exchange-correlation = 7.3412925Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4065188Ha ===================== Total DFT-D energy = -18979.0099865Ha Total Energy Binding E Time Iter Ef -18979.009986Ha -20.8275764Ha 80.9m 15 Df binding energy extrapolated to T=0K -20.8275764 Ha -566.74743 eV Evaluating last optimization step: Predicted energy change = -0.000497 Ha Actual energy change = -0.000710 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.464588 10.632202 9.323872 2 S 7.414783 11.379699 11.364125 3 Au 8.919956 11.059756 4.594907 4 S 7.599731 11.182803 2.527065 5 Au 9.592462 12.806501 6.910245 6 Au 11.563221 13.984914 8.573229 7 Au 7.344788 13.544486 5.368869 8 Au 7.647219 8.188555 6.758975 9 Au 5.665331 9.346155 8.379711 10 Au 8.029393 5.795107 5.272494 11 Au 12.245739 11.787535 7.090203 12 Au 14.025990 10.490922 8.661347 13 Au 11.841579 14.058966 5.701784 14 Au 14.464105 10.388357 5.855849 15 Au 7.153194 11.111246 6.808004 16 S 4.318896 8.136249 9.939365 17 S 16.387625 9.504233 4.726389 18 Au 12.538196 8.687985 7.000906 19 Au 11.239547 10.264766 9.501912 20 S 12.072985 11.342631 11.516357 21 Au 11.690869 10.359180 4.732078 22 S 12.545428 11.433493 2.705940 23 Au 12.405505 6.372549 8.601750 24 S 11.705331 16.161784 4.548684 25 S 11.188390 15.955131 9.885276 26 Au 10.342855 6.662468 6.754429 27 S 14.195954 5.814029 10.118607 28 Au 12.802115 6.200411 5.752928 29 S 14.731050 5.097351 4.810117 30 S 16.311566 9.913464 9.334254 31 Au 8.200226 5.633593 8.059989 32 S 6.459340 4.108232 8.781798 33 S 6.614583 4.689681 3.679509 34 S 7.085396 15.502612 3.969836 35 Au 9.490300 8.047022 9.097285 36 S 9.151980 6.902737 11.222413 37 Au 9.682303 8.348370 4.573339 38 S 10.370517 7.115387 2.588027 39 Au 7.133780 13.462816 8.187213 40 Au 5.478019 9.463878 5.511312 41 S 3.680998 8.290434 4.405887 42 S 6.589355 15.684326 8.974217 43 Au 5.403671 6.134189 9.355354 44 Au 5.172182 6.521492 4.006360 45 Au 8.883099 15.802252 9.443413 46 Au 9.394473 15.813350 4.299369 47 Au 15.219590 7.897535 9.812800 48 Au 15.517968 7.320372 4.718177 49 Au 10.681756 5.154538 3.854370 50 S 11.033950 2.997651 4.739571 51 Au 10.876477 3.188601 7.068048 52 Au 10.227007 5.019004 10.296394 53 S 10.817062 2.919751 9.396575 54 Au 13.976687 12.774570 4.020791 55 S 15.800532 13.886002 5.024846 56 Au 15.393456 13.908626 7.335232 57 Au 13.616225 12.782875 10.463503 58 S 15.387041 14.119092 9.673571 59 Au 5.624872 11.794959 3.649801 60 S 3.536571 12.484230 4.500862 61 Au 3.714026 12.474341 6.841168 62 Au 5.504644 12.013091 10.163025 63 S 3.475207 12.658578 9.163568 64 Au 9.965482 9.884869 7.005548 65 C 3.340016 9.026078 2.763812 66 C 7.359303 4.969049 2.022852 67 C 5.005920 8.509586 11.606033 68 C 6.912559 3.338192 10.390295 69 C 2.249807 11.384151 9.645354 70 C 3.407637 14.260121 4.057394 71 C 7.342711 9.444617 1.998318 72 C 8.375531 12.865433 11.835664 73 C 5.758124 15.631224 10.609999 74 C 11.343845 15.492531 11.659301 75 C 12.337872 16.008459 2.829157 76 C 6.989588 14.933923 2.225765 77 C 11.171853 12.481422 2.087755 78 C 15.635169 15.656564 4.575130 79 C 14.917652 15.872908 9.963187 80 C 13.131853 10.170718 12.466710 81 C 16.736528 10.640277 10.968970 82 C 13.565518 5.786946 11.834155 83 C 14.359116 4.605346 3.078598 84 C 16.280057 10.039599 2.977531 85 C 12.047806 7.732181 2.172145 86 C 9.547651 2.032839 4.249635 87 C 12.550396 2.554973 9.858879 88 C 10.335486 7.788354 12.311171 89 H 2.796135 8.287058 2.161466 90 H 4.258571 9.327680 2.249647 91 H 2.715704 9.912808 2.930263 92 H 6.618826 4.666011 1.271128 93 H 8.252839 4.335914 1.949679 94 H 7.642912 6.016256 1.874191 95 H 6.098284 8.426804 11.614110 96 H 4.566713 7.796568 12.314881 97 H 4.707613 9.533448 11.865771 98 H 7.667642 2.569471 10.185995 99 H 6.007658 2.875365 10.805213 100 H 7.316111 4.073474 11.093343 101 H 2.128783 11.439946 10.734668 102 H 2.574214 10.379039 9.354293 103 H 1.301085 11.636214 9.155055 104 H 2.480105 14.644788 4.500843 105 H 3.346332 14.326272 2.963619 106 H 4.266835 14.831204 4.426606 107 H 7.006644 8.817163 2.832544 108 H 8.300190 9.067725 1.617007 109 H 6.595147 9.444138 1.194318 110 H 8.509490 13.553081 10.990084 111 H 9.356442 12.503045 12.172626 112 H 7.859444 13.367407 12.664705 113 H 6.216801 14.897060 11.279909 114 H 4.709884 15.358287 10.433476 115 H 5.814062 16.634920 11.051091 116 H 10.962621 16.327551 12.261369 117 H 12.408882 15.333035 11.871154 118 H 10.791833 14.576311 11.888833 119 H 12.047180 16.915483 2.284287 120 H 11.931623 15.126392 2.328791 121 H 13.429878 15.933141 2.873975 122 H 5.989151 14.512757 2.063251 123 H 7.740788 14.168225 2.007402 124 H 7.142667 15.807395 1.579421 125 H 11.582701 13.152301 1.322983 126 H 10.703773 13.052307 2.897931 127 H 10.427246 11.815003 1.635218 128 H 15.729536 15.736740 3.484524 129 H 16.461350 16.196923 5.054346 130 H 14.676381 16.067911 4.909745 131 H 13.941401 16.100324 9.520602 132 H 15.695311 16.499988 9.510248 133 H 14.892635 16.035778 11.047654 134 H 12.464006 9.547398 13.073836 135 H 13.775948 10.757052 13.132711 136 H 13.730959 9.543537 11.794805 137 H 17.088536 11.663609 10.786193 138 H 17.537852 10.039924 11.417704 139 H 15.872467 10.677869 11.638254 140 H 12.962112 4.877952 11.957671 141 H 12.965845 6.668289 12.071986 142 H 14.430035 5.734233 12.512800 143 H 13.791043 3.668566 3.126665 144 H 15.311733 4.443471 2.558945 145 H 13.769919 5.367281 2.559966 146 H 16.512740 11.111595 2.946650 147 H 15.284244 9.865930 2.554757 148 H 17.030407 9.477596 2.404734 149 H 12.687989 7.784460 3.060864 150 H 11.935345 8.736583 1.745308 151 H 12.479697 7.055122 1.423900 152 H 8.625770 2.507223 4.602360 153 H 9.653950 1.030194 4.682401 154 H 9.545966 1.964963 3.154434 155 H 13.233274 3.346181 9.531157 156 H 12.822925 1.602675 9.386782 157 H 12.593684 2.446197 10.950340 158 H 11.269765 7.977831 11.776452 159 H 10.511647 7.186235 13.210855 160 H 9.865411 8.745810 12.571859 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000327 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.308773 Norm of Displacement of Cartesian Coordinates: 0.393581 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 183 -18979.0099865 -0.0007099 0.001534 0.075800 Step 183 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.709850E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.153433E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.758002E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.603004Ha -20.4205942Ha 1.49E-02 80.9m 1 Ef -18978.596604Ha -20.4141940Ha 1.16E-02 81.0m 2 Ef -18978.604615Ha -20.4222050Ha 2.56E-03 81.0m 3 Ef -18978.603911Ha -20.4215008Ha 1.23E-03 81.0m 4 Ef -18978.603803Ha -20.4213931Ha 8.38E-04 81.0m 5 Ef -18978.603764Ha -20.4213535Ha 5.47E-04 81.0m 6 Ef -18978.603765Ha -20.4213546Ha 9.22E-05 81.1m 7 Ef -18978.603782Ha -20.4213724Ha 4.49E-05 81.1m 8 Ef -18978.603790Ha -20.4213803Ha 2.26E-05 81.1m 9 Ef -18978.603792Ha -20.4213821Ha 1.29E-05 81.1m 10 Ef -18978.603793Ha -20.4213829Ha 6.66E-06 81.1m 11 Ef -18978.603793Ha -20.4213827Ha 2.97E-06 81.2m 12 Ef -18978.603793Ha -20.4213825Ha 1.65E-06 81.2m 13 Ef -18978.603793Ha -20.4213825Ha 9.36E-07 81.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17008Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.12066Ha -3.283eV 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 16.026266 20.124276 17.631485 -0.001012 -0.003529 0.001178 df S 14.033502 21.535606 21.480524 -0.001336 0.002210 -0.000905 df Au 16.856883 20.893817 8.688773 0.000928 0.000037 0.000869 df S 14.358149 21.126343 4.785759 -0.000661 -0.000124 0.000114 df Au 18.129699 24.195346 13.067096 0.000574 0.001474 -0.000903 df Au 21.854628 26.426848 16.196559 -0.000124 0.001227 0.002138 df Au 13.879334 25.588372 10.147609 -0.000229 0.001901 0.000978 df Au 14.461805 15.468845 12.771432 -0.001337 0.001676 0.002750 df Au 10.712444 17.652345 15.846952 -0.003200 -0.005276 0.002437 df Au 15.166675 10.949155 9.960097 -0.005889 -0.004620 0.000027 df Au 23.148873 22.264927 13.408865 -0.000885 0.001008 -0.002001 df Au 26.523378 19.819071 16.376146 -0.006808 0.002927 -0.000317 df Au 22.381957 26.555084 10.774845 0.000207 -0.003087 -0.000007 df Au 27.343796 19.627768 11.075078 0.004729 -0.001714 0.001643 df Au 13.520912 20.993749 12.875341 -0.000756 0.001816 -0.002720 df S 8.180346 15.364395 18.800406 -0.001084 0.000163 -0.001383 df S 30.988091 17.974811 8.938086 0.000036 -0.000085 -0.001096 df Au 23.695057 16.416908 13.227601 0.001891 0.001856 -0.001723 df Au 21.278238 19.348442 17.933954 -0.002140 -0.000679 0.004093 df S 22.784117 21.429551 21.749096 -0.000060 -0.000668 -0.002218 df Au 22.088575 19.570946 8.950079 0.000816 0.000182 0.001237 df S 23.719634 21.589821 5.122409 -0.000255 -0.000335 -0.000884 df Au 23.445705 12.024927 16.246523 0.004007 -0.001037 0.001271 df S 22.128478 30.527644 8.589095 -0.000204 -0.000519 0.000273 df S 21.141407 30.153265 18.671749 0.000062 0.000348 -0.001526 df Au 19.554108 12.584138 12.761036 -0.001884 -0.002009 0.000132 df S 26.822577 10.977989 19.117009 0.001666 -0.001030 0.001142 df Au 24.198662 11.727530 10.855948 -0.004681 0.002509 -0.000670 df S 27.839187 9.652288 9.051871 0.000218 -0.000653 0.000308 df S 30.837500 18.732113 17.665539 0.000166 -0.000366 -0.001836 df Au 15.505146 10.625984 15.229189 0.004806 0.004076 -0.001118 df S 12.200517 7.753303 16.570466 -0.000273 -0.000459 -0.000074 df S 12.491073 8.857006 6.954288 -0.000155 0.000606 0.000105 df S 13.398178 29.292622 7.508899 -0.000355 0.000619 -0.001210 df Au 17.894283 15.209144 17.177816 0.001645 -0.001356 -0.001907 df S 17.279699 13.047365 21.199895 -0.000965 0.000027 -0.001392 df Au 18.294413 15.777860 8.644397 0.000109 0.000547 -0.001437 df S 19.571717 13.445128 4.885561 0.000306 -0.000660 0.000213 df Au 13.482425 25.445846 15.467755 0.000417 -0.002095 0.000595 df Au 10.351406 17.880235 10.429374 0.004836 0.003420 0.000115 df S 6.961866 15.663285 8.341710 -0.000370 0.000756 -0.000232 df S 12.452560 29.652957 16.935295 0.000521 0.000189 0.000551 df Au 10.217096 11.579497 17.675849 -0.000130 0.000596 -0.000244 df Au 9.772843 12.320540 7.578510 0.000465 -0.000523 0.000039 df Au 16.786563 29.865987 17.833183 -0.000521 -0.000295 -0.000603 df Au 17.760456 29.870758 8.132049 -0.000040 0.000169 0.000187 df Au 28.759832 14.919570 18.563926 -0.000018 0.000272 0.000809 df Au 29.335429 13.850869 8.900046 -0.000174 0.000315 0.000234 df Au 20.171732 9.752400 7.291431 -0.000439 0.000601 0.000116 df S 20.855536 5.681752 8.969295 0.000944 -0.000088 -0.000367 df Au 20.550273 6.020500 13.372942 -0.000018 -0.000437 0.000002 df Au 19.311284 9.481992 19.459308 0.000468 -0.001075 0.002175 df S 20.427125 5.508774 17.774792 0.000252 0.000520 -0.000734 df Au 26.416847 24.132623 7.607944 0.000314 -0.000478 0.000512 df S 29.862272 26.240390 9.505046 0.000459 0.000192 -0.000402 df Au 29.100240 26.280437 13.872539 0.000243 0.000505 -0.000378 df Au 25.708490 24.151796 19.769689 -0.000213 0.001229 0.000413 df S 29.070225 26.665077 18.290502 0.000181 -0.000387 0.000083 df Au 10.628408 22.288773 6.904200 0.000100 -0.000394 -0.000319 df S 6.685156 23.596858 8.513769 0.000097 0.000272 -0.000293 df Au 7.025207 23.570737 12.935843 0.000056 0.000090 0.000115 df Au 10.416940 22.712351 19.213136 0.000564 0.001156 0.000282 df S 6.572902 23.911529 17.325841 -0.000021 -0.001172 0.000296 df Au 18.833958 18.675457 13.237673 0.003028 -0.000364 -0.000139 df C 6.316275 17.056744 5.234012 0.000381 -0.001504 0.000421 df C 13.891897 9.381674 3.820173 0.000277 0.000257 -0.000169 df C 9.514038 16.061188 21.934339 0.000241 0.000077 0.000086 df C 13.046724 6.264147 19.596010 0.000053 0.000029 0.000266 df C 4.266589 21.489933 18.229160 0.000259 0.000455 -0.000154 df C 6.444882 26.955238 7.680009 0.000108 -0.000207 0.000055 df C 13.863123 17.842058 3.784310 0.000119 0.000136 0.000155 df C 15.835159 24.351498 22.378783 -0.000152 0.000064 -0.000455 df C 10.866162 29.560354 20.020364 0.000318 -0.000059 -0.000161 df C 21.437691 29.287276 22.024767 0.000080 -0.000178 0.000248 df C 23.313233 30.231456 5.335924 0.000234 0.000183 0.000002 df C 13.223890 28.217065 4.213298 0.000011 0.000412 0.000572 df C 21.122679 23.562980 3.945879 -0.000642 0.000422 -0.000468 df C 29.541740 29.586064 8.647428 0.000130 0.000090 0.000141 df C 28.201413 29.979758 18.834530 0.000578 0.000782 0.000182 df C 24.785237 19.246493 23.577330 0.001509 -0.000986 0.000281 df C 31.632383 20.112855 20.752950 0.000781 -0.002977 0.000850 df C 25.616390 10.942811 22.357276 -0.001680 0.003050 -0.003220 df C 27.122012 8.735129 5.778368 -0.000724 -0.000716 -0.000425 df C 30.786485 18.994055 5.632851 -0.000059 -0.000252 0.001641 df C 22.737568 14.606678 4.079374 0.000007 0.000155 -0.000028 df C 18.054863 3.849775 8.043880 -0.000604 -0.000244 0.000044 df C 23.703923 4.827227 18.661758 -0.000126 0.000362 -0.000726 df C 19.516145 14.743960 23.238169 0.000689 0.001049 0.000853 df H 5.287863 15.660233 4.096929 0.000000 0.000038 0.000008 df H 8.051810 17.634546 4.266814 -0.000366 0.000709 -0.000066 df H 5.135061 18.731339 5.552593 0.000155 0.000585 -0.000091 df H 12.488927 8.806866 2.403949 -0.000096 -0.000070 -0.000039 df H 15.579282 8.184095 3.678478 -0.000161 -0.000058 -0.000017 df H 14.427329 11.360098 3.535942 -0.000114 -0.000051 0.000040 df H 11.578907 15.911094 21.922866 -0.000004 -0.000155 0.000099 df H 8.705637 14.707093 23.280525 -0.000048 0.000036 -0.000068 df H 8.951517 17.992616 22.441476 -0.000053 -0.000014 0.000017 df H 14.466372 4.807981 19.196169 0.000055 0.000013 -0.000021 df H 11.331387 5.389781 20.368848 -0.000006 -0.000149 0.000084 df H 13.816299 7.635761 20.939347 -0.000151 -0.000075 0.000045 df H 4.031340 21.593053 20.287006 -0.000062 0.000102 0.000058 df H 4.890983 19.594544 17.678791 -0.000046 -0.000062 0.000043 df H 2.474497 21.958834 17.297422 -0.000035 0.000067 0.000042 df H 4.695351 27.683087 8.523226 -0.000057 -0.000025 -0.000082 df H 6.326098 27.082568 5.613401 -0.000095 0.000004 -0.000004 df H 8.072538 28.030159 8.375039 -0.000016 0.000026 -0.000037 df H 13.224885 16.658492 5.361039 -0.000034 0.000029 -0.000048 df H 15.671015 17.124492 3.065419 -0.000008 0.000011 -0.000021 df H 12.450343 17.846642 2.265294 -0.000079 -0.000006 0.000052 df H 16.092463 25.648348 20.779442 0.000065 -0.000092 0.000015 df H 17.685998 23.670644 23.027240 -0.000040 -0.000142 0.000213 df H 14.847794 25.297890 23.938970 0.000187 -0.000230 0.000196 df H 11.723894 28.170872 21.290255 -0.000004 -0.000038 0.000067 df H 8.885775 29.049466 19.677771 -0.000044 0.000001 0.000029 df H 10.975101 31.457293 20.852554 -0.000124 0.000032 -0.000026 df H 20.716499 30.866647 23.160094 -0.000020 -0.000019 0.000070 df H 23.450880 28.988567 22.424359 -0.000004 -0.000041 0.000012 df H 20.397097 27.555457 22.464380 -0.000086 -0.000102 0.000080 df H 22.767204 31.947233 4.307467 -0.000057 -0.000069 -0.000012 df H 22.536142 28.566740 4.395110 0.000072 0.000061 0.000090 df H 25.376764 30.080977 5.415186 0.000044 -0.000064 0.000053 df H 11.334765 27.418700 3.901901 0.000049 -0.000172 -0.000017 df H 14.644357 26.769838 3.804200 0.000076 0.000020 -0.000070 df H 13.514828 29.866412 2.990630 0.000121 -0.000046 0.000008 df H 21.897677 24.828217 2.497785 0.000077 -0.000031 0.000163 df H 20.234406 24.644171 5.473228 -0.000023 -0.000095 0.000032 df H 19.716991 22.298920 3.094988 0.000090 -0.000128 0.000011 df H 29.716272 29.732849 6.585932 -0.000259 0.000087 -0.000122 df H 31.101313 30.612280 9.549847 0.000022 -0.000056 -0.000096 df H 27.728186 30.359008 9.280320 -0.000081 -0.000043 -0.000252 df H 26.363474 30.424961 17.990231 -0.000236 -0.000094 0.000017 df H 29.680525 31.158267 17.985512 -0.000195 -0.000120 -0.000151 df H 28.144904 30.289387 20.883343 -0.000314 -0.000116 -0.000194 df H 23.522053 18.057497 24.711996 0.000038 0.000346 0.000080 df H 25.977286 20.369656 24.846745 -0.000561 0.000182 0.000014 df H 25.942844 18.064102 22.327575 -0.000198 0.000152 0.000055 df H 32.293420 22.048011 20.402045 -0.000719 0.000702 0.000311 df H 33.143077 18.982737 21.611479 -0.000075 0.000098 -0.000036 df H 29.992511 20.200517 22.009392 0.000068 0.001135 -0.000210 df H 24.487113 9.217152 22.593737 0.000962 -0.000934 0.000601 df H 24.456721 12.594999 22.786369 -0.000149 -0.000786 0.000400 df H 27.246908 10.855353 23.642230 0.000497 -0.001205 0.000537 df H 26.043306 6.968377 5.867851 0.000265 0.000017 0.000140 df H 28.918936 8.428314 4.790665 -0.000009 0.000143 0.000017 df H 26.012532 10.183272 4.806228 0.000133 0.000211 -0.000023 df H 31.232182 21.018749 5.578119 0.000040 0.000015 -0.000116 df H 28.902324 18.674725 4.837461 0.000161 -0.000087 -0.000149 df H 32.200186 17.929130 4.548305 -0.000076 -0.000076 -0.000298 df H 23.959076 14.699893 5.750612 -0.000048 0.000036 0.000015 df H 22.524312 16.505741 3.275693 -0.000081 0.000023 -0.000081 df H 23.541691 13.325387 2.660003 0.000079 -0.000019 0.000001 df H 16.309128 4.737254 8.713648 0.000154 -0.000019 0.000035 df H 18.262064 1.954252 8.858462 0.000295 0.000079 -0.000060 df H 18.046896 3.723262 5.973963 0.000202 -0.000184 -0.000011 df H 24.989555 6.327708 18.048155 -0.000028 0.000259 0.000361 df H 24.229096 3.029195 17.772295 0.000068 -0.000029 0.000174 df H 23.776216 4.622995 20.724860 0.000286 0.000104 0.000082 df H 21.277832 15.105356 22.220829 -0.000092 0.000254 -0.000210 df H 19.864563 13.613664 24.941906 0.000150 -0.000039 -0.000239 df H 18.619922 16.548547 23.731990 -0.000120 -0.000207 0.000119 df binding energy -20.8281090Ha -566.76192eV -13070.097kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3021339Ha Electrostatic = 5.2335884Ha Exchange-correlation = 7.3412407Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4067265Ha ===================== Total DFT-D energy = -18979.0105190Ha Total Energy Binding E Time Iter Ef -18979.010519Ha -20.8281090Ha 81.3m 15 Df binding energy extrapolated to T=0K -20.8281090 Ha -566.76192 eV Evaluating last optimization step: Predicted energy change = -0.000327 Ha Actual energy change = -0.000533 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.480735 10.649308 9.330180 2 S 7.426209 11.396152 11.367004 3 Au 8.920278 11.056532 4.597901 4 S 7.598005 11.179579 2.532515 5 Au 9.593823 12.803626 6.914810 6 Au 11.564971 13.984486 8.570850 7 Au 7.344627 13.540784 5.369884 8 Au 7.652858 8.185760 6.758351 9 Au 5.668781 9.341219 8.385846 10 Au 8.025859 5.794043 5.270657 11 Au 12.249856 11.782092 7.095666 12 Au 14.035567 10.487801 8.665883 13 Au 11.844021 14.052346 5.701802 14 Au 14.469714 10.386567 5.860679 15 Au 7.154959 11.109414 6.813337 16 S 4.328852 8.130488 9.948746 17 S 16.398192 9.511860 4.729831 18 Au 12.538884 8.687453 6.999745 19 Au 11.259958 10.238754 9.490240 20 S 12.056836 11.340030 11.509126 21 Au 11.688770 10.356498 4.736178 22 S 12.551890 11.424841 2.710662 23 Au 12.406933 6.363317 8.597290 24 S 11.709886 16.154534 4.545153 25 S 11.187551 15.956421 9.880664 26 Au 10.347589 6.659239 6.752849 27 S 14.193896 5.809302 10.116285 28 Au 12.805380 6.205942 5.744720 29 S 14.731863 5.107771 4.790044 30 S 16.318502 9.912607 9.348201 31 Au 8.204970 5.623029 8.058940 32 S 6.456236 4.102871 8.768713 33 S 6.609991 4.686926 3.680051 34 S 7.090011 15.500988 3.973538 35 Au 9.469247 8.048332 9.090109 36 S 9.144023 6.904368 11.218502 37 Au 9.680987 8.349284 4.574418 38 S 10.356906 7.114855 2.585328 39 Au 7.134592 13.465362 8.185183 40 Au 5.477728 9.461813 5.518987 41 S 3.684061 8.288653 4.414243 42 S 6.589611 15.691669 8.961772 43 Au 5.406654 6.127606 9.353656 44 Au 5.171566 6.519749 4.010375 45 Au 8.883067 15.804400 9.436914 46 Au 9.398429 15.806924 4.303295 47 Au 15.219048 7.895096 9.823607 48 Au 15.523640 7.329564 4.709701 49 Au 10.674421 5.160748 3.858459 50 S 11.036274 3.006654 4.746346 51 Au 10.874736 3.185911 7.076656 52 Au 10.219091 5.017654 10.297423 53 S 10.809569 2.915118 9.406015 54 Au 13.979193 12.770434 4.025950 55 S 15.802434 13.885816 5.029854 56 Au 15.399184 13.907008 7.341031 57 Au 13.604347 12.780580 10.461669 58 S 15.383300 14.110551 9.678917 59 Au 5.624312 11.794711 3.653545 60 S 3.537632 12.486920 4.505293 61 Au 3.717579 12.473097 6.845353 62 Au 5.512408 12.018858 10.167154 63 S 3.478230 12.653436 9.168440 64 Au 9.966501 9.882626 7.005075 65 C 3.342429 9.026040 2.769720 66 C 7.351275 4.964568 2.021549 67 C 5.034612 8.499215 11.607152 68 C 6.904029 3.314844 10.369762 69 C 2.257782 11.371983 9.646456 70 C 3.410485 14.264098 4.064086 71 C 7.336049 9.441610 2.002570 72 C 8.379605 12.886258 11.842342 73 C 5.750125 15.642666 10.594320 74 C 11.344338 15.498159 11.655005 75 C 12.336831 15.997797 2.823649 76 C 6.997781 14.931828 2.229581 77 C 11.177640 12.468992 2.088069 78 C 15.632816 15.656271 4.576022 79 C 14.923545 15.864605 9.966804 80 C 13.115783 10.184805 12.476586 81 C 16.739136 10.643264 10.981988 82 C 13.555610 5.790686 11.830961 83 C 14.352351 4.622431 3.057781 84 C 16.291506 10.051221 2.980776 85 C 12.032203 7.729521 2.158712 86 C 9.554222 2.037213 4.256638 87 C 12.543576 2.554459 9.875377 88 C 10.327499 7.802168 12.297110 89 H 2.798216 8.287038 2.168001 90 H 4.260835 9.331800 2.257901 91 H 2.717357 9.912198 2.938306 92 H 6.608856 4.660393 1.272115 93 H 8.244201 4.330836 1.946567 94 H 7.634614 6.011505 1.871140 95 H 6.127294 8.419788 11.601081 96 H 4.606825 7.782659 12.319523 97 H 4.736939 9.521282 11.875518 98 H 7.655275 2.544274 10.158175 99 H 5.996312 2.852149 10.778730 100 H 7.311270 4.040671 11.080625 101 H 2.133293 11.426551 10.735421 102 H 2.588197 10.368986 9.355213 103 H 1.309447 11.620114 9.153402 104 H 2.484673 14.649259 4.510297 105 H 3.347627 14.331478 2.970484 106 H 4.271803 14.832922 4.431880 107 H 6.998308 8.815295 2.836940 108 H 8.292744 9.061891 1.622150 109 H 6.588438 9.444036 1.198742 110 H 8.515765 13.572521 10.996007 111 H 9.359027 12.525965 12.185491 112 H 7.857114 13.387067 12.667957 113 H 6.204018 14.907383 11.266318 114 H 4.702149 15.372315 10.413028 115 H 5.807773 16.646483 11.034696 116 H 10.962699 16.333926 12.255794 117 H 12.409671 15.340089 11.866460 118 H 10.793679 14.581720 11.887638 119 H 12.047886 16.905748 2.279413 120 H 11.925613 15.116868 2.325792 121 H 13.428805 15.918167 2.865593 122 H 5.998099 14.509351 2.064797 123 H 7.749460 14.165988 2.013096 124 H 7.151739 15.804625 1.582573 125 H 11.587752 13.138527 1.321771 126 H 10.707587 13.041133 2.896308 127 H 10.433782 11.800081 1.637797 128 H 15.725174 15.733946 3.485125 129 H 16.458106 16.199321 5.053561 130 H 14.673124 16.065295 4.910934 131 H 13.950950 16.100196 9.520020 132 H 15.706257 16.488245 9.517523 133 H 14.893642 16.028453 11.050989 134 H 12.447334 9.555616 13.077025 135 H 13.746588 10.779158 13.148331 136 H 13.728362 9.559111 11.815244 137 H 17.088942 11.667305 10.796297 138 H 17.538561 10.045232 11.436302 139 H 15.871353 10.689653 11.646869 140 H 12.958022 4.877507 11.956090 141 H 12.941939 6.664986 12.058027 142 H 14.418443 5.744405 12.510929 143 H 13.781524 3.687506 3.105133 144 H 15.303242 4.460072 2.535111 145 H 13.765239 5.388755 2.543346 146 H 16.527359 11.122643 2.951813 147 H 15.294451 9.882239 2.559874 148 H 17.039605 9.487687 2.406859 149 H 12.678597 7.778848 3.043093 150 H 11.919353 8.734462 1.733422 151 H 12.457726 7.051491 1.407613 152 H 8.630419 2.506847 4.611064 153 H 9.663868 1.034146 4.687696 154 H 9.550006 1.970265 3.161285 155 H 13.223903 3.348479 9.550672 156 H 12.821485 1.602981 9.404693 157 H 12.581832 2.446384 10.967123 158 H 11.259744 7.993410 11.758756 159 H 10.511874 7.204041 13.198688 160 H 9.853238 8.757114 12.558428 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000497 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.335035 Norm of Displacement of Cartesian Coordinates: 0.523875 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 184 -18979.0105190 -0.0005326 0.001666 0.085689 Step 184 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.532574E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.166568E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.856888E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.602872Ha -20.4204615Ha 1.49E-02 81.4m 1 Ef -18978.597209Ha -20.4147988Ha 1.16E-02 81.4m 2 Ef -18978.605204Ha -20.4227941Ha 2.57E-03 81.4m 3 Ef -18978.604505Ha -20.4220947Ha 1.22E-03 81.4m 4 Ef -18978.604392Ha -20.4219816Ha 8.09E-04 81.5m 5 Ef -18978.604353Ha -20.4219432Ha 5.00E-04 81.5m 6 Ef -18978.604360Ha -20.4219498Ha 9.38E-05 81.5m 7 Ef -18978.604376Ha -20.4219660Ha 4.89E-05 81.5m 8 Ef -18978.604386Ha -20.4219761Ha 2.43E-05 81.5m 9 Ef -18978.604388Ha -20.4219779Ha 1.40E-05 81.6m 10 Ef -18978.604389Ha -20.4219788Ha 7.51E-06 81.6m 11 Ef -18978.604388Ha -20.4219783Ha 3.56E-06 81.6m 12 Ef -18978.604388Ha -20.4219780Ha 2.03E-06 81.6m 13 Ef -18978.604388Ha -20.4219778Ha 1.12E-06 81.6m 14 Ef -18978.604388Ha -20.4219778Ha 5.94E-07 81.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17010Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.12070Ha -3.285eV 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 16.052806 20.151632 17.654666 -0.001714 -0.003182 0.001645 df S 14.054016 21.567856 21.494172 -0.001397 0.001838 -0.001085 df Au 16.853625 20.882920 8.697882 0.001136 -0.000485 0.000778 df S 14.355156 21.118680 4.801577 -0.000529 0.000179 0.000714 df Au 18.128142 24.181271 13.084698 0.000186 0.001463 -0.000685 df Au 21.859727 26.426393 16.194788 -0.000099 0.001183 0.001850 df Au 13.877260 25.572475 10.147245 -0.000657 0.002046 0.000778 df Au 14.482809 15.460103 12.777235 0.000062 0.001425 0.002429 df Au 10.707673 17.646421 15.858590 -0.003778 -0.005100 0.003077 df Au 15.171752 10.952972 9.959401 -0.005852 -0.004382 -0.000475 df Au 23.161109 22.248233 13.433360 -0.000791 0.000345 -0.001221 df Au 26.554463 19.809358 16.394673 -0.006998 0.003283 0.000370 df Au 22.385909 26.534119 10.779539 0.000210 -0.002834 -0.000082 df Au 27.359438 19.621187 11.090532 0.004682 -0.001719 0.001671 df Au 13.529142 20.982901 12.892968 -0.000570 0.002302 -0.002845 df S 8.175185 15.361696 18.811524 -0.001061 0.000417 -0.000941 df S 31.023680 18.009282 8.947050 0.000483 -0.000080 -0.000422 df Au 23.699203 16.410584 13.233931 0.001135 0.001876 -0.002342 df Au 21.319205 19.317100 17.906712 -0.000979 -0.000629 0.003195 df S 22.786308 21.415557 21.737743 0.000583 -0.000825 -0.001773 df Au 22.074394 19.563121 8.966427 -0.000311 -0.000147 0.001438 df S 23.740078 21.559791 5.142924 -0.000203 -0.000209 -0.001007 df Au 23.449993 11.991521 16.243272 0.003890 -0.001566 0.001864 df S 22.146700 30.506035 8.581547 -0.000187 -0.000286 0.000095 df S 21.121858 30.163456 18.652103 -0.000285 0.000379 -0.001049 df Au 19.573891 12.583542 12.766282 -0.000624 -0.001851 -0.000346 df S 26.814582 10.958598 19.119023 0.001348 -0.001518 -0.000446 df Au 24.206655 11.740901 10.835335 -0.004910 0.002635 -0.000657 df S 27.845540 9.697699 8.992392 0.000356 -0.000614 0.000240 df S 30.851203 18.730093 17.732132 0.000593 0.000582 -0.001416 df Au 15.521256 10.604626 15.236025 0.004427 0.003429 -0.000249 df S 12.194880 7.757625 16.560562 -0.000144 -0.000055 0.000266 df S 12.485556 8.846865 6.970257 -0.000341 0.000783 0.000116 df S 13.417107 29.283627 7.522205 -0.000014 0.000550 -0.000810 df Au 17.864548 15.215823 17.179742 0.001379 -0.001155 -0.002420 df S 17.279632 13.035745 21.197618 -0.000666 0.000077 -0.000785 df Au 18.293139 15.779407 8.656253 0.000211 0.001433 -0.000789 df S 19.533068 13.450611 4.878407 0.000250 -0.001007 0.000248 df Au 13.472482 25.449045 15.454064 0.000574 -0.002319 0.000043 df Au 10.359285 17.865773 10.444569 0.004223 0.002889 -0.000232 df S 6.974523 15.658108 8.360506 0.000637 0.000187 0.001263 df S 12.436533 29.669487 16.889925 0.000488 0.000495 0.000206 df Au 10.210269 11.576071 17.676862 -0.000109 0.000299 -0.000333 df Au 9.775313 12.313065 7.596320 0.000377 -0.000336 0.000025 df Au 16.770109 29.871445 17.808316 -0.000114 -0.000358 -0.000570 df Au 17.777125 29.850377 8.144943 -0.000254 0.000011 0.000149 df Au 28.756932 14.906263 18.604413 -0.000638 -0.000521 0.001162 df Au 29.356880 13.890403 8.875885 -0.000131 0.000331 0.000098 df Au 20.150453 9.769556 7.290793 -0.000658 0.000861 -0.000023 df S 20.852128 5.708011 8.977973 0.000577 0.000014 -0.000662 df Au 20.539176 6.013821 13.385259 -0.000112 -0.000526 0.000012 df Au 19.296019 9.464356 19.448550 0.000363 -0.001116 0.001665 df S 20.407678 5.481287 17.786361 -0.000500 0.000777 -0.000606 df Au 26.421766 24.125194 7.618512 -0.000025 -0.000442 0.000337 df S 29.864939 26.247815 9.507607 0.000447 -0.000132 0.000173 df Au 29.116455 26.272575 13.875392 0.000400 0.000399 0.000123 df Au 25.710141 24.133584 19.756257 0.000087 0.000667 0.000049 df S 29.079078 26.639897 18.288638 -0.000128 0.000168 -0.000109 df Au 10.628749 22.286092 6.920783 0.000303 -0.000329 -0.000275 df S 6.688773 23.598685 8.534267 0.000133 0.000048 -0.000225 df Au 7.030611 23.567135 12.955848 0.000031 -0.000014 -0.000030 df Au 10.428416 22.724526 19.231407 0.000817 0.001123 0.000440 df S 6.573967 23.905462 17.346843 0.000003 -0.000810 0.000205 df Au 18.839292 18.665808 13.244398 0.003345 -0.000844 -0.000142 df C 6.333836 17.054406 5.242344 0.000304 -0.001111 -0.001310 df C 13.870444 9.362790 3.827864 0.000250 0.000346 -0.000088 df C 9.531687 16.058543 21.931487 -0.000017 -0.000202 -0.000706 df C 13.014368 6.231436 19.573328 -0.000087 -0.000119 0.000128 df C 4.279372 21.466099 18.242300 0.000041 0.000048 -0.000062 df C 6.454382 26.961357 7.707797 -0.000290 0.000178 -0.000027 df C 13.850314 17.835266 3.792940 -0.000129 -0.000284 -0.000238 df C 15.835182 24.401078 22.389401 0.000190 0.000399 -0.000041 df C 10.826590 29.592578 19.966031 -0.000215 0.000012 0.000165 df C 21.424094 29.318092 22.007187 -0.000020 0.000189 -0.000062 df C 23.311463 30.195339 5.321844 -0.000047 0.000011 -0.000237 df C 13.246826 28.213084 4.223895 0.000246 0.000475 0.000599 df C 21.144492 23.522922 3.952438 -0.000120 0.000176 -0.000304 df C 29.533181 29.593649 8.642047 0.000157 0.000647 -0.000377 df C 28.218136 29.949131 18.834554 0.000903 -0.000813 0.000096 df C 24.791394 19.240674 23.558550 0.000572 0.000335 -0.000036 df C 31.617627 20.145692 20.808926 0.001560 -0.003105 0.000716 df C 25.604056 10.948582 22.367672 0.000537 0.003502 -0.000205 df C 27.112130 8.807202 5.714931 -0.000681 -0.000825 -0.000491 df C 30.827710 19.039817 5.638717 -0.000067 -0.000480 0.000282 df C 22.695389 14.602053 4.046029 -0.000160 0.000343 -0.000069 df C 18.061632 3.869494 8.048475 0.000266 0.000199 0.000239 df C 23.689279 4.806153 18.681994 0.000841 0.000315 -0.000368 df C 19.530921 14.724454 23.219437 -0.000142 0.001560 -0.000400 df H 5.293396 15.661250 4.112852 -0.000194 0.000105 0.000229 df H 8.075266 17.620843 4.279700 -0.000186 0.000781 0.000157 df H 5.161880 18.735169 5.563395 0.000096 0.000571 -0.000031 df H 12.460766 8.782441 2.420559 -0.000083 -0.000111 -0.000020 df H 15.557859 8.165912 3.680045 -0.000165 -0.000060 -0.000068 df H 14.403491 11.340520 3.535115 -0.000104 -0.000069 0.000046 df H 11.597567 15.927995 21.897140 0.000028 -0.000080 -0.000003 df H 8.750694 14.694611 23.284429 -0.000010 0.000035 -0.000007 df H 8.959068 17.983945 22.452623 -0.000085 0.000062 0.000154 df H 14.421503 4.765684 19.164354 0.000019 0.000008 -0.000002 df H 11.286302 5.365031 20.326505 -0.000054 -0.000158 -0.000019 df H 13.791508 7.581561 20.934415 -0.000061 -0.000028 0.000084 df H 4.035635 21.566893 20.299234 -0.000101 0.000123 0.000068 df H 4.919863 19.576567 17.691959 -0.000016 -0.000012 0.000033 df H 2.488368 21.923958 17.303136 -0.000022 0.000086 0.000001 df H 4.710275 27.691161 8.559285 0.000065 -0.000128 0.000002 df H 6.332254 27.092707 5.641744 0.000033 -0.000010 0.000013 df H 8.088596 28.028429 8.399806 0.000092 0.000019 -0.000088 df H 13.206667 16.653236 5.368663 0.000039 0.000052 -0.000009 df H 15.657909 17.111593 3.079621 0.000037 -0.000016 0.000086 df H 12.440419 17.847814 2.271762 -0.000075 0.000041 0.000100 df H 16.097675 25.685324 20.780774 0.000033 -0.000161 -0.000064 df H 17.683136 23.732602 23.057407 -0.000112 -0.000185 0.000139 df H 14.828169 25.354268 23.932247 0.000121 -0.000141 0.000117 df H 11.668705 28.198259 21.241125 0.000033 -0.000068 0.000019 df H 8.846133 29.092947 19.610438 0.000049 0.000003 0.000005 df H 10.946135 31.489481 20.796280 0.000004 -0.000026 -0.000047 df H 20.697780 30.899954 23.135665 -0.000027 -0.000034 0.000051 df H 23.438957 29.029570 22.405954 0.000020 -0.000113 -0.000007 df H 20.392345 27.583856 22.458726 -0.000066 -0.000163 0.000129 df H 22.774307 31.915045 4.295364 0.000005 -0.000010 0.000061 df H 22.515348 28.535565 4.389122 0.000119 0.000121 0.000205 df H 25.374529 30.028068 5.390645 0.000160 -0.000018 0.000067 df H 11.356207 27.419544 3.907342 0.000011 -0.000218 -0.000088 df H 14.663498 26.761597 3.816288 0.000050 -0.000046 -0.000064 df H 13.543311 29.862743 3.003019 0.000065 -0.000051 -0.000039 df H 21.916989 24.780004 2.495707 0.000073 0.000014 0.000145 df H 20.254438 24.613132 5.472587 -0.000116 -0.000109 0.000046 df H 19.736430 22.254146 3.112002 -0.000064 -0.000101 0.000127 df H 29.704553 29.734207 6.580153 -0.000270 0.000032 -0.000099 df H 31.090219 30.626514 9.540998 -0.000017 -0.000033 -0.000069 df H 27.717827 30.360831 9.277045 -0.000065 -0.000066 -0.000155 df H 26.386950 30.409428 17.982415 -0.000246 0.000195 -0.000060 df H 29.703090 31.128308 17.995390 -0.000258 0.000031 -0.000236 df H 28.152436 30.259962 20.883130 -0.000332 0.000047 -0.000209 df H 23.534600 18.031032 24.678284 0.000101 -0.000010 -0.000260 df H 25.981815 20.354993 24.838590 -0.000095 0.000142 0.000061 df H 25.956647 18.066995 22.305784 -0.000167 -0.000103 -0.000024 df H 32.268562 22.080822 20.438468 -0.000912 0.000848 0.000245 df H 33.127714 19.032975 21.689753 -0.000054 0.000111 -0.000191 df H 29.965769 20.244499 22.051229 -0.000456 0.001404 -0.000102 df H 24.428154 9.252254 22.596989 0.000198 -0.000616 0.000350 df H 24.462897 12.619349 22.776389 -0.001122 -0.000883 -0.000167 df H 27.231731 10.829738 23.647240 -0.000065 -0.001420 -0.000532 df H 26.021884 7.047182 5.795625 0.000195 0.000046 0.000142 df H 28.904818 8.497756 4.720324 -0.000003 0.000245 0.000007 df H 26.010032 10.268961 4.755517 0.000126 0.000175 -0.000036 df H 31.280204 21.063198 5.592027 -0.000064 0.000035 -0.000081 df H 28.940890 18.731813 4.847260 0.000168 0.000154 0.000144 df H 32.239478 17.971288 4.556634 -0.000036 0.000007 -0.000066 df H 23.934610 14.679499 5.705029 0.000073 -0.000150 -0.000013 df H 22.486357 16.505621 3.252685 -0.000061 -0.000007 -0.000079 df H 23.478368 13.320526 2.614981 0.000129 -0.000139 0.000100 df H 16.311284 4.747444 8.720111 0.000011 -0.000094 0.000040 df H 18.270280 1.971585 8.857808 0.000098 0.000016 -0.000009 df H 18.048831 3.747462 5.978029 0.000033 -0.000172 -0.000071 df H 24.967881 6.313004 18.072381 -0.000268 0.000095 0.000340 df H 24.224131 3.012107 17.789864 0.000204 -0.000055 0.000097 df H 23.753054 4.600317 20.744833 0.000154 0.000117 0.000010 df H 21.292367 15.077936 22.197520 0.000312 -0.000071 -0.000047 df H 19.888627 13.590908 24.921555 0.000380 -0.000263 0.000194 df H 18.643358 16.529005 23.727249 -0.000148 -0.000421 0.000370 df binding energy -20.8287779Ha -566.78012eV -13070.516kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3396864Ha Electrostatic = 5.2698085Ha Exchange-correlation = 7.3419778Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4068001Ha ===================== Total DFT-D energy = -18979.0111879Ha Total Energy Binding E Time Iter Ef -18979.011188Ha -20.8287779Ha 81.8m 16 Df binding energy extrapolated to T=0K -20.8287779 Ha -566.78012 eV Evaluating last optimization step: Predicted energy change = -0.000497 Ha Actual energy change = -0.000669 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.494779 10.663784 9.342447 2 S 7.437065 11.413218 11.374226 3 Au 8.918554 11.050765 4.602721 4 S 7.596421 11.175524 2.540885 5 Au 9.593000 12.796178 6.924124 6 Au 11.567669 13.984245 8.569913 7 Au 7.343530 13.532371 5.369691 8 Au 7.663973 8.181134 6.761422 9 Au 5.666256 9.338084 8.392005 10 Au 8.028545 5.796063 5.270288 11 Au 12.256331 11.773258 7.108628 12 Au 14.052017 10.482661 8.675687 13 Au 11.846113 14.041251 5.704286 14 Au 14.477991 10.383085 5.868857 15 Au 7.159314 11.103673 6.822665 16 S 4.326122 8.129059 9.954630 17 S 16.417025 9.530102 4.734575 18 Au 12.541078 8.684107 7.003095 19 Au 11.281638 10.222169 9.475824 20 S 12.057995 11.332625 11.503118 21 Au 11.681266 10.352358 4.744829 22 S 12.562708 11.408950 2.721518 23 Au 12.409202 6.345640 8.595569 24 S 11.719529 16.143098 4.541159 25 S 11.177206 15.961813 9.870268 26 Au 10.358057 6.658924 6.755625 27 S 14.189666 5.799040 10.117351 28 Au 12.809610 6.213017 5.733812 29 S 14.735225 5.131801 4.758569 30 S 16.325754 9.911538 9.383440 31 Au 8.213495 5.611726 8.062557 32 S 6.453252 4.105159 8.763472 33 S 6.607072 4.681559 3.688501 34 S 7.100027 15.496228 3.980580 35 Au 9.453511 8.051867 9.091128 36 S 9.143988 6.898219 11.217297 37 Au 9.680312 8.350103 4.580692 38 S 10.336455 7.117757 2.581542 39 Au 7.129330 13.467055 8.177938 40 Au 5.481897 9.454160 5.527028 41 S 3.690759 8.285914 4.424189 42 S 6.581130 15.700416 8.937763 43 Au 5.403042 6.125793 9.354193 44 Au 5.172873 6.515793 4.019799 45 Au 8.874360 15.807288 9.423755 46 Au 9.407249 15.796139 4.310118 47 Au 15.217513 7.888055 9.845031 48 Au 15.534992 7.350485 4.696916 49 Au 10.663161 5.169827 3.858121 50 S 11.034471 3.020549 4.750939 51 Au 10.868864 3.182377 7.083174 52 Au 10.211013 5.008322 10.291730 53 S 10.799278 2.900572 9.412137 54 Au 13.981796 12.766503 4.031543 55 S 15.803845 13.889745 5.031209 56 Au 15.407765 13.902848 7.342541 57 Au 13.605221 12.770943 10.454561 58 S 15.387985 14.097226 9.677930 59 Au 5.624492 11.793292 3.662321 60 S 3.539546 12.487886 4.516139 61 Au 3.720439 12.471191 6.855939 62 Au 5.518480 12.025301 10.176822 63 S 3.478793 12.650226 9.179554 64 Au 9.969324 9.877520 7.008634 65 C 3.351722 9.024803 2.774129 66 C 7.339923 4.954575 2.025618 67 C 5.043951 8.497815 11.605643 68 C 6.886907 3.297534 10.357759 69 C 2.264546 11.359370 9.653409 70 C 3.415512 14.267336 4.078790 71 C 7.329271 9.438016 2.007137 72 C 8.379618 12.912495 11.847961 73 C 5.729184 15.659718 10.565569 74 C 11.337142 15.514466 11.645702 75 C 12.335895 15.978685 2.816198 76 C 7.009919 14.929721 2.235189 77 C 11.189183 12.447794 2.091540 78 C 15.628286 15.660285 4.573174 79 C 14.932394 15.848398 9.966817 80 C 13.119041 10.181726 12.466648 81 C 16.731328 10.660641 11.011610 82 C 13.549083 5.793740 11.836462 83 C 14.347121 4.660570 3.024211 84 C 16.313322 10.075437 2.983881 85 C 12.009883 7.727074 2.141066 86 C 9.557804 2.047648 4.259069 87 C 12.535827 2.543307 9.886085 88 C 10.335318 7.791846 12.287197 89 H 2.801144 8.287577 2.176427 90 H 4.273247 9.324548 2.264720 91 H 2.731549 9.914224 2.944022 92 H 6.593953 4.647468 1.280905 93 H 8.232865 4.321214 1.947396 94 H 7.621999 6.001145 1.870702 95 H 6.137168 8.428732 11.587467 96 H 4.630668 7.776053 12.321589 97 H 4.740935 9.516694 11.881416 98 H 7.631531 2.521891 10.141340 99 H 5.972454 2.839052 10.756323 100 H 7.298152 4.011989 11.078015 101 H 2.135566 11.412708 10.741892 102 H 2.603480 10.359473 9.362182 103 H 1.316787 11.601659 9.156425 104 H 2.492570 14.653531 4.529379 105 H 3.350885 14.336843 2.985482 106 H 4.280300 14.832006 4.444986 107 H 6.988667 8.812513 2.840974 108 H 8.285809 9.055065 1.629665 109 H 6.583186 9.444656 1.202165 110 H 8.518523 13.592088 10.996712 111 H 9.357513 12.558752 12.201454 112 H 7.846729 13.416901 12.664400 113 H 6.174813 14.921876 11.240320 114 H 4.681172 15.395324 10.377397 115 H 5.792445 16.663516 11.004918 116 H 10.952794 16.351552 12.242867 117 H 12.403362 15.361787 11.856720 118 H 10.791164 14.596748 11.884646 119 H 12.051644 16.888715 2.273009 120 H 11.914609 15.100371 2.322623 121 H 13.427623 15.890169 2.852606 122 H 6.009446 14.509798 2.067676 123 H 7.759589 14.161627 2.019493 124 H 7.166812 15.802683 1.589129 125 H 11.597971 13.113013 1.320671 126 H 10.718187 13.024709 2.895968 127 H 10.444069 11.776387 1.646800 128 H 15.718972 15.734665 3.482067 129 H 16.452236 16.206853 5.048879 130 H 14.667643 16.066260 4.909201 131 H 13.963373 16.091976 9.515884 132 H 15.718199 16.472391 9.522750 133 H 14.897628 16.012882 11.050876 134 H 12.453974 9.541611 13.059185 135 H 13.748985 10.771399 13.144016 136 H 13.735666 9.560642 11.803712 137 H 17.075788 11.684668 10.815572 138 H 17.530431 10.071817 11.477723 139 H 15.857202 10.712928 11.669008 140 H 12.926822 4.896082 11.957812 141 H 12.945207 6.677872 12.052746 142 H 14.410411 5.730851 12.513581 143 H 13.770188 3.729208 3.066913 144 H 15.295771 4.496819 2.497888 145 H 13.763916 5.434100 2.516511 146 H 16.552771 11.146165 2.959173 147 H 15.314860 9.912449 2.565060 148 H 17.060397 9.509996 2.411267 149 H 12.665650 7.768057 3.018971 150 H 11.899268 8.734398 1.721247 151 H 12.424217 7.048919 1.383788 152 H 8.631560 2.512239 4.614484 153 H 9.668216 1.043318 4.687350 154 H 9.551030 1.983072 3.163437 155 H 13.212434 3.340698 9.563492 156 H 12.818858 1.593938 9.413991 157 H 12.569575 2.434383 10.977693 158 H 11.267436 7.978900 11.746422 159 H 10.524608 7.191999 13.187919 160 H 9.865640 8.746773 12.555919 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000382 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.496364 Norm of Displacement of Cartesian Coordinates: 0.709746 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 185 -18979.0111879 -0.0006689 0.001578 0.181612 Step 185 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.668877E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.157823E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.181612E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.601543Ha -20.4191330Ha 1.49E-02 81.8m 1 Ef -18978.597431Ha -20.4150212Ha 1.16E-02 81.9m 2 Ef -18978.605439Ha -20.4230291Ha 2.60E-03 81.9m 3 Ef -18978.604721Ha -20.4223110Ha 1.22E-03 81.9m 4 Ef -18978.604608Ha -20.4221984Ha 7.97E-04 81.9m 5 Ef -18978.604569Ha -20.4221587Ha 4.60E-04 81.9m 6 Ef -18978.604579Ha -20.4221689Ha 9.41E-05 82.0m 7 Ef -18978.604596Ha -20.4221864Ha 4.54E-05 82.0m 8 Ef -18978.604604Ha -20.4221942Ha 2.30E-05 82.0m 9 Ef -18978.604606Ha -20.4221960Ha 1.29E-05 82.0m 10 Ef -18978.604607Ha -20.4221969Ha 6.72E-06 82.0m 11 Ef -18978.604607Ha -20.4221967Ha 3.06E-06 82.1m 12 Ef -18978.604607Ha -20.4221965Ha 1.71E-06 82.1m 13 Ef -18978.604607Ha -20.4221965Ha 9.69E-07 82.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16975Ha -4.619eV Energy of Lowest Unoccupied Molecular Orbital: -0.12092Ha -3.290eV 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 16.120309 20.197321 17.665620 -0.001494 -0.002869 0.002327 df S 14.070366 21.595748 21.480922 -0.001743 0.001495 -0.001209 df Au 16.854228 20.879059 8.699248 0.001163 -0.000470 0.000803 df S 14.344820 21.124282 4.810839 -0.000712 0.000340 0.000753 df Au 18.141723 24.168453 13.096119 -0.000023 0.001561 -0.000583 df Au 21.879816 26.413865 16.188717 0.000396 0.000950 0.002024 df Au 13.886329 25.562425 10.157246 -0.000673 0.002112 0.000889 df Au 14.502394 15.449945 12.769618 0.001442 0.001240 0.002785 df Au 10.732880 17.631594 15.876193 -0.003848 -0.005172 0.003405 df Au 15.162032 10.944654 9.955501 -0.005837 -0.004216 -0.000389 df Au 23.181127 22.226666 13.438295 -0.000853 -0.000014 -0.000818 df Au 26.593598 19.789211 16.389522 -0.006916 0.002900 -0.000005 df Au 22.399117 26.512598 10.777148 0.000303 -0.002704 -0.000192 df Au 27.384207 19.604957 11.081763 0.004914 -0.001638 0.001563 df Au 13.541931 20.977176 12.908380 -0.000588 0.002791 -0.003093 df S 8.223218 15.349419 18.849353 -0.000986 0.000641 -0.000717 df S 31.054116 18.020638 8.927325 0.000569 -0.000029 -0.000123 df Au 23.706353 16.402976 13.216415 0.000832 0.002208 -0.002987 df Au 21.378489 19.237500 17.860550 0.000079 -0.001028 0.002728 df S 22.676930 21.429216 21.710521 -0.000371 -0.000653 -0.001662 df Au 22.074956 19.550573 8.964230 -0.000483 -0.000202 0.001674 df S 23.758708 21.531062 5.143564 -0.000151 -0.000272 -0.000883 df Au 23.458145 11.962805 16.217995 0.003972 -0.001847 0.002102 df S 22.168438 30.486637 8.578318 -0.000122 -0.000190 -0.000004 df S 21.149574 30.151996 18.651445 0.000054 0.000174 -0.000775 df Au 19.586871 12.569694 12.751053 -0.000182 -0.001961 -0.001000 df S 26.815230 10.955363 19.102456 0.000802 -0.001016 -0.001091 df Au 24.214594 11.749614 10.798654 -0.005078 0.002655 -0.000761 df S 27.845038 9.721833 8.921020 0.000284 -0.000675 0.000203 df S 30.885746 18.720406 17.741057 0.000922 0.000418 -0.000644 df Au 15.538677 10.573701 15.225476 0.004281 0.003168 0.000028 df S 12.192298 7.740771 16.518190 -0.000013 0.000158 0.000450 df S 12.468987 8.833035 6.975933 -0.000367 0.000717 0.000119 df S 13.434699 29.284462 7.548528 0.000149 0.000543 -0.000666 df Au 17.807173 15.214697 17.153113 0.000500 -0.001079 -0.003419 df S 17.234709 13.041559 21.180999 -0.000539 0.000255 -0.000448 df Au 18.292274 15.771000 8.651939 0.000329 0.001341 -0.000376 df S 19.501650 13.434312 4.869360 0.000179 -0.000891 0.000211 df Au 13.491259 25.448006 15.461213 0.000447 -0.002595 0.000067 df Au 10.363124 17.864236 10.465746 0.004000 0.002521 -0.000242 df S 6.981469 15.659099 8.380142 0.001045 0.000003 0.001523 df S 12.460496 29.676873 16.882661 0.000298 0.000546 0.000034 df Au 10.228768 11.557049 17.676048 -0.000173 0.000058 -0.000432 df Au 9.771736 12.309358 7.606464 0.000341 -0.000213 0.000039 df Au 16.796607 29.865144 17.808402 0.000070 -0.000411 -0.000548 df Au 17.796686 29.839351 8.158696 -0.000219 -0.000022 0.000131 df Au 28.780612 14.890739 18.581871 -0.000723 -0.001043 0.000671 df Au 29.372698 13.907829 8.831057 -0.000117 0.000204 -0.000011 df Au 20.138154 9.765195 7.297791 -0.000645 0.000819 0.000058 df S 20.864900 5.726135 9.029424 0.000434 -0.000166 -0.000597 df Au 20.535332 6.038346 13.435375 -0.000412 -0.000392 -0.000008 df Au 19.268713 9.467809 19.463542 0.000353 -0.000883 0.001637 df S 20.395169 5.477225 17.833114 -0.000630 0.000791 -0.000810 df Au 26.427241 24.099644 7.628381 -0.000237 -0.000700 0.000466 df S 29.860298 26.226750 9.532438 0.000477 -0.000221 0.000127 df Au 29.079995 26.250297 13.894884 0.000087 0.000538 0.000338 df Au 25.639204 24.134986 19.765099 -0.000400 0.001299 0.000437 df S 29.026919 26.623900 18.306193 -0.000544 0.000622 -0.000139 df Au 10.618877 22.294948 6.926732 0.000226 -0.000289 -0.000293 df S 6.677176 23.613505 8.527561 0.000167 0.000085 -0.000185 df Au 7.021873 23.579304 12.947409 -0.000044 -0.000109 -0.000058 df Au 10.442621 22.740005 19.212752 0.001221 0.001580 0.000108 df S 6.576314 23.906978 17.339481 -0.000116 -0.000719 0.000150 df Au 18.846859 18.655829 13.233405 0.003489 -0.001085 0.000497 df C 6.335522 17.066106 5.264751 0.000080 -0.000175 -0.001628 df C 13.845174 9.344035 3.829188 0.000043 0.000227 -0.000019 df C 9.620009 16.032412 21.953862 -0.000025 -0.000462 -0.000737 df C 12.997487 6.166328 19.507947 -0.000203 -0.000237 0.000101 df C 4.297973 21.449050 18.229363 -0.000083 -0.000009 -0.000006 df C 6.447877 26.975431 7.694582 -0.000372 0.000330 0.000027 df C 13.836756 17.840181 3.803850 -0.000254 -0.000339 -0.000315 df C 15.816911 24.443273 22.399609 0.000333 0.000262 0.000072 df C 10.842568 29.606465 19.955887 -0.000397 0.000079 0.000298 df C 21.460668 29.305654 22.004369 0.000054 0.000173 -0.000111 df C 23.314710 30.172718 5.312732 -0.000221 -0.000112 -0.000223 df C 13.248067 28.232514 4.244022 0.000364 0.000233 0.000381 df C 21.168762 23.498375 3.950807 0.000339 -0.000042 -0.000190 df C 29.539759 29.572790 8.662771 0.000076 0.000669 -0.000399 df C 28.199773 29.942820 18.825687 0.000510 -0.001454 -0.000216 df C 24.656343 19.306007 23.611776 -0.000319 0.001278 -0.000140 df C 31.623457 20.162010 20.811322 0.001392 -0.001334 0.000257 df C 25.617911 10.983877 22.361281 0.002019 0.001693 0.001362 df C 27.096000 8.868716 5.638112 -0.000222 -0.000481 -0.000384 df C 30.868009 19.072842 5.621448 0.000065 -0.000463 -0.000614 df C 22.658606 14.584615 4.017017 -0.000188 0.000302 -0.000060 df C 18.087795 3.866957 8.109154 0.000684 0.000448 0.000234 df C 23.672191 4.799781 18.751302 0.001090 0.000235 0.000039 df C 19.488995 14.720000 23.201276 -0.000374 0.001067 -0.000956 df H 5.298322 15.673402 4.131568 -0.000207 0.000132 0.000197 df H 8.079649 17.631940 4.306641 0.000081 0.000410 0.000231 df H 5.157813 18.740401 5.592335 -0.000073 0.000215 0.000054 df H 12.431427 8.763842 2.426130 -0.000055 -0.000049 -0.000008 df H 15.532275 8.146902 3.677566 -0.000096 -0.000022 -0.000078 df H 14.379058 11.321160 3.532260 -0.000056 -0.000017 -0.000005 df H 11.685380 15.908786 21.889005 0.000001 0.000058 -0.000065 df H 8.861718 14.659909 23.311422 -0.000009 0.000039 0.000031 df H 9.049874 17.954065 22.491777 -0.000065 0.000085 0.000142 df H 14.392006 4.694254 19.078963 0.000005 0.000012 -0.000005 df H 11.260232 5.305285 20.245428 -0.000095 -0.000091 -0.000177 df H 13.785998 7.491314 20.887128 -0.000020 0.000021 0.000026 df H 4.053224 21.543162 20.286181 -0.000073 0.000109 -0.000015 df H 4.953305 19.566328 17.674510 -0.000006 0.000035 0.000053 df H 2.504386 21.896205 17.290018 -0.000029 0.000100 -0.000027 df H 4.705628 27.710438 8.545198 0.000081 -0.000131 0.000016 df H 6.326543 27.101569 5.627963 0.000086 -0.000038 -0.000073 df H 8.084471 28.040257 8.383700 0.000031 -0.000045 -0.000175 df H 13.193741 16.659466 5.381007 0.000081 0.000024 0.000052 df H 15.643972 17.114527 3.091511 0.000062 -0.000026 0.000120 df H 12.427224 17.852564 2.282493 -0.000032 0.000041 0.000101 df H 16.087166 25.729978 20.793819 0.000021 -0.000095 -0.000087 df H 17.663123 23.792346 23.088727 -0.000032 -0.000131 0.000018 df H 14.781267 25.389288 23.927754 0.000019 -0.000026 0.000006 df H 11.677667 28.208968 21.231973 0.000051 -0.000089 0.000002 df H 8.861515 29.112856 19.595940 0.000079 -0.000029 0.000004 df H 10.968540 31.502442 20.786979 0.000066 -0.000082 -0.000030 df H 20.737311 30.886280 23.136031 0.000022 -0.000119 0.000027 df H 23.476681 29.017011 22.397380 0.000053 -0.000134 -0.000030 df H 20.431381 27.570497 22.456982 0.000004 -0.000131 0.000079 df H 22.784282 31.898322 4.292463 0.000068 0.000055 0.000097 df H 22.503417 28.519571 4.381126 0.000111 0.000099 0.000186 df H 25.377095 29.992546 5.370800 0.000074 0.000068 0.000048 df H 11.353899 27.446129 3.932107 -0.000006 -0.000124 -0.000063 df H 14.660194 26.781064 3.822169 0.000040 0.000005 -0.000019 df H 13.540899 29.889926 3.032453 -0.000047 0.000036 -0.000026 df H 21.940585 24.753501 2.491845 -0.000052 0.000072 0.000099 df H 20.281526 24.592304 5.470366 -0.000156 -0.000042 0.000106 df H 19.754990 22.234226 3.112508 -0.000146 -0.000012 0.000120 df H 29.727048 29.710069 6.602121 -0.000114 -0.000038 -0.000075 df H 31.093067 30.603529 9.570779 -0.000050 0.000027 -0.000055 df H 27.722800 30.345197 9.286787 -0.000014 0.000011 -0.000066 df H 26.381407 30.422950 17.958864 0.000029 0.000238 -0.000152 df H 29.704869 31.099513 17.988793 -0.000145 0.000295 -0.000332 df H 28.129064 30.269767 20.871840 -0.000179 0.000095 -0.000151 df H 23.387569 18.084721 24.705282 0.000026 -0.000301 -0.000395 df H 25.800203 20.444764 24.913357 0.000091 0.000112 0.000001 df H 25.873726 18.135132 22.405641 -0.000043 -0.000405 -0.000074 df H 32.285980 22.089043 20.428281 -0.000472 0.000316 0.000052 df H 33.124321 19.052465 21.712732 -0.000070 -0.000002 -0.000159 df H 29.960824 20.260082 22.039751 -0.000509 0.000702 -0.000026 df H 24.448150 9.288283 22.621813 -0.000508 -0.000211 0.000005 df H 24.458342 12.653175 22.726738 -0.001324 -0.000655 -0.000434 df H 27.248196 10.922888 23.637997 -0.000244 -0.000558 -0.000741 df H 25.991082 7.116714 5.703167 0.000034 0.000055 0.000034 df H 28.882572 8.555201 4.633878 -0.000065 0.000205 -0.000030 df H 26.000041 10.345630 4.695722 -0.000070 0.000062 -0.000003 df H 31.334113 21.093437 5.589476 -0.000066 0.000063 0.000002 df H 28.979273 18.781478 4.828212 0.000008 0.000236 0.000234 df H 32.276130 18.000095 4.539869 -0.000022 0.000044 0.000149 df H 23.909706 14.656905 5.667202 0.000101 -0.000156 -0.000032 df H 22.447773 16.490502 3.230255 -0.000016 -0.000039 -0.000034 df H 23.428621 13.305130 2.577425 0.000105 -0.000157 0.000165 df H 16.332250 4.739543 8.774495 0.000003 -0.000096 0.000051 df H 18.303858 1.974528 8.930435 0.000039 -0.000063 0.000105 df H 18.075424 3.734637 6.039564 0.000020 -0.000044 0.000044 df H 24.955727 6.306561 18.152155 -0.000259 -0.000073 0.000275 df H 24.214243 3.009416 17.856191 0.000297 0.000055 0.000000 df H 23.718724 4.587922 20.813988 0.000108 0.000094 0.000044 df H 21.255374 15.061253 22.184026 0.000281 -0.000171 0.000018 df H 19.837860 13.586913 24.906116 0.000382 -0.000355 0.000293 df H 18.612786 16.531308 23.706196 -0.000113 -0.000326 0.000406 df binding energy -20.8291332Ha -566.78979eV -13070.739kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2777962Ha Electrostatic = 5.2062849Ha Exchange-correlation = 7.3433925Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4069367Ha ===================== Total DFT-D energy = -18979.0115433Ha Total Energy Binding E Time Iter Ef -18979.011543Ha -20.8291332Ha 82.2m 15 Df binding energy extrapolated to T=0K -20.8291332 Ha -566.78979 eV Evaluating last optimization step: Predicted energy change = -0.000382 Ha Actual energy change = -0.000355 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.530500 10.687962 9.348244 2 S 7.445717 11.427978 11.367214 3 Au 8.918874 11.048722 4.603444 4 S 7.590952 11.178488 2.545786 5 Au 9.600186 12.789394 6.930168 6 Au 11.578300 13.977616 8.566700 7 Au 7.348329 13.527053 5.374983 8 Au 7.674336 8.175759 6.757391 9 Au 5.679595 9.330238 8.401319 10 Au 8.023402 5.791661 5.268224 11 Au 12.266924 11.761845 7.111239 12 Au 14.072726 10.471999 8.672961 13 Au 11.853102 14.029863 5.703021 14 Au 14.491099 10.374497 5.864216 15 Au 7.166081 11.100643 6.830820 16 S 4.351540 8.122563 9.974648 17 S 16.433131 9.536111 4.724137 18 Au 12.544862 8.680081 6.993826 19 Au 11.313009 10.180046 9.451396 20 S 12.000115 11.339853 11.488713 21 Au 11.681563 10.345718 4.743666 22 S 12.572567 11.393747 2.721857 23 Au 12.413516 6.330444 8.582193 24 S 11.731032 16.132833 4.539450 25 S 11.191873 15.955749 9.869919 26 Au 10.364926 6.651596 6.747567 27 S 14.190009 5.797328 10.108584 28 Au 12.813811 6.217628 5.714401 29 S 14.734960 5.144572 4.720800 30 S 16.344033 9.906412 9.388163 31 Au 8.222714 5.595362 8.056975 32 S 6.451886 4.096240 8.741050 33 S 6.598304 4.674241 3.691505 34 S 7.109337 15.496670 3.994509 35 Au 9.423150 8.051271 9.077037 36 S 9.120215 6.901296 11.208502 37 Au 9.679854 8.345654 4.578409 38 S 10.319829 7.109132 2.576755 39 Au 7.139267 13.466505 8.181721 40 Au 5.483929 9.453347 5.538234 41 S 3.694434 8.286438 4.434580 42 S 6.593811 15.704325 8.933920 43 Au 5.412831 6.115727 9.353762 44 Au 5.170980 6.513832 4.025167 45 Au 8.888382 15.803954 9.423800 46 Au 9.417601 15.790305 4.317396 47 Au 15.230044 7.879840 9.833103 48 Au 15.543362 7.359706 4.673194 49 Au 10.656652 5.167519 3.861825 50 S 11.041230 3.030140 4.778165 51 Au 10.866830 3.195355 7.109694 52 Au 10.196564 5.010149 10.299663 53 S 10.792659 2.898422 9.436878 54 Au 13.984694 12.752982 4.036765 55 S 15.801389 13.878599 5.044349 56 Au 15.388471 13.891059 7.352856 57 Au 13.567683 12.771685 10.459240 58 S 15.360384 14.088761 9.687220 59 Au 5.619268 11.797978 3.665469 60 S 3.533410 12.495729 4.512591 61 Au 3.715815 12.477630 6.851474 62 Au 5.525997 12.033493 10.166950 63 S 3.480035 12.651028 9.175658 64 Au 9.973328 9.872239 7.002816 65 C 3.352614 9.030994 2.785986 66 C 7.326551 4.944650 2.026319 67 C 5.090690 8.483987 11.617483 68 C 6.877974 3.263080 10.323161 69 C 2.274389 11.350348 9.646563 70 C 3.412069 14.274783 4.071798 71 C 7.322096 9.440617 2.012911 72 C 8.369949 12.934823 11.853363 73 C 5.737640 15.667066 10.560201 74 C 11.356497 15.507884 11.644211 75 C 12.337613 15.966715 2.811377 76 C 7.010575 14.940003 2.245840 77 C 11.202026 12.434805 2.090677 78 C 15.631767 15.649247 4.584141 79 C 14.922677 15.845058 9.962124 80 C 13.047575 10.216299 12.494814 81 C 16.734413 10.669276 11.012877 82 C 13.556415 5.812417 11.833080 83 C 14.338586 4.693122 2.983560 84 C 16.334647 10.092913 2.974742 85 C 11.990418 7.717846 2.125714 86 C 9.571649 2.046305 4.291179 87 C 12.526784 2.539935 9.922762 88 C 10.313132 7.789488 12.277587 89 H 2.803751 8.294007 2.186331 90 H 4.275566 9.330421 2.278976 91 H 2.729397 9.916993 2.959336 92 H 6.578428 4.637625 1.283853 93 H 8.219326 4.311155 1.946084 94 H 7.609070 5.990900 1.869192 95 H 6.183637 8.418567 11.583163 96 H 4.689419 7.757690 12.335874 97 H 4.788987 9.500882 11.902136 98 H 7.615922 2.484092 10.096152 99 H 5.958658 2.807436 10.713419 100 H 7.295236 3.964233 11.052992 101 H 2.144874 11.400150 10.734985 102 H 2.621176 10.354055 9.352948 103 H 1.325264 11.586973 9.149483 104 H 2.490111 14.663732 4.521924 105 H 3.347862 14.341533 2.978190 106 H 4.278118 14.838265 4.436463 107 H 6.981827 8.815810 2.847506 108 H 8.278433 9.056618 1.635957 109 H 6.576204 9.447170 1.207843 110 H 8.512962 13.615718 11.003615 111 H 9.346922 12.590367 12.218028 112 H 7.821910 13.435433 12.662022 113 H 6.179556 14.927543 11.235476 114 H 4.689312 15.405860 10.369725 115 H 5.804301 16.670374 10.999996 116 H 10.973712 16.344316 12.243060 117 H 12.423325 15.355141 11.852183 118 H 10.811821 14.589679 11.883723 119 H 12.056923 16.879865 2.271474 120 H 11.908295 15.091907 2.318392 121 H 13.428980 15.871372 2.842105 122 H 6.008225 14.523866 2.080781 123 H 7.757841 14.171929 2.022605 124 H 7.165535 15.817068 1.604705 125 H 11.610457 13.098989 1.318627 126 H 10.732522 13.013687 2.894793 127 H 10.453890 11.765846 1.647068 128 H 15.730876 15.721891 3.493692 129 H 16.453743 16.194690 5.064638 130 H 14.670274 16.057987 4.914356 131 H 13.960440 16.099132 9.503421 132 H 15.719140 16.457153 9.519259 133 H 14.885260 16.018071 11.044902 134 H 12.376169 9.570022 13.073472 135 H 13.652879 10.818903 13.183581 136 H 13.691786 9.596698 11.856554 137 H 17.085005 11.689018 10.810181 138 H 17.528636 10.082130 11.489883 139 H 15.854585 10.721174 11.662934 140 H 12.937404 4.915147 11.970948 141 H 12.942797 6.695772 12.026472 142 H 14.419124 5.780143 12.508690 143 H 13.753888 3.766003 3.017986 144 H 15.283999 4.527218 2.452143 145 H 13.758629 5.474671 2.484869 146 H 16.581299 11.162166 2.957823 147 H 15.335171 9.938730 2.554980 148 H 17.079793 9.525240 2.402395 149 H 12.652471 7.756100 2.998954 150 H 11.878850 8.726398 1.709378 151 H 12.397892 7.040772 1.363914 152 H 8.642654 2.508058 4.643263 153 H 9.685985 1.044875 4.725783 154 H 9.565103 1.976285 3.195999 155 H 13.206002 3.337288 9.605707 156 H 12.813626 1.592514 9.449089 157 H 12.551408 2.427824 11.014288 158 H 11.247860 7.970072 11.739281 159 H 10.497743 7.189885 13.179749 160 H 9.849462 8.747991 12.544779 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000404 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.317601 Norm of Displacement of Cartesian Coordinates: 0.618009 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 186 -18979.0115433 -0.0003553 0.002212 0.132687 Step 186 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.355349E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.221156E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.132687E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.603073Ha -20.4206626Ha 1.49E-02 82.3m 1 Ef -18978.598149Ha -20.4157387Ha 1.16E-02 82.3m 2 Ef -18978.606179Ha -20.4237694Ha 2.58E-03 82.3m 3 Ef -18978.605456Ha -20.4230463Ha 1.22E-03 82.3m 4 Ef -18978.605338Ha -20.4229276Ha 7.95E-04 82.3m 5 Ef -18978.605298Ha -20.4228875Ha 4.75E-04 82.4m 6 Ef -18978.605304Ha -20.4228942Ha 9.33E-05 82.4m 7 Ef -18978.605323Ha -20.4229125Ha 4.34E-05 82.4m 8 Ef -18978.605329Ha -20.4229193Ha 2.19E-05 82.4m 9 Ef -18978.605331Ha -20.4229212Ha 1.24E-05 82.4m 10 Ef -18978.605332Ha -20.4229220Ha 6.39E-06 82.5m 11 Ef -18978.605332Ha -20.4229221Ha 2.78E-06 82.5m 12 Ef -18978.605332Ha -20.4229220Ha 1.50E-06 82.5m 13 Ef -18978.605332Ha -20.4229221Ha 8.65E-07 82.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17006Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.12082Ha -3.288eV 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 16.111338 20.199650 17.677509 -0.001449 -0.003176 0.002371 df S 14.070444 21.609329 21.489317 -0.001280 0.001062 -0.001206 df Au 16.841079 20.874931 8.696909 0.000742 -0.000409 0.000567 df S 14.342891 21.131260 4.809765 -0.000475 0.000285 0.000949 df Au 18.127576 24.156384 13.104791 -0.000579 0.001305 -0.000408 df Au 21.872497 26.416567 16.189047 0.000229 0.001055 0.001673 df Au 13.879232 25.550637 10.142141 -0.001067 0.002325 0.000360 df Au 14.514406 15.448230 12.778137 0.002212 0.001058 0.002112 df Au 10.713326 17.640723 15.871060 -0.004124 -0.004678 0.003298 df Au 15.179737 10.952446 9.966004 -0.005601 -0.003762 -0.000316 df Au 23.183334 22.218466 13.456237 -0.000892 -0.000453 -0.000111 df Au 26.613831 19.783090 16.398248 -0.006231 0.003259 0.001008 df Au 22.390011 26.501812 10.781171 0.000244 -0.002556 -0.000245 df Au 27.392396 19.602008 11.089866 0.005175 -0.001665 0.001504 df Au 13.543470 20.967522 12.913849 -0.000358 0.002947 -0.002764 df S 8.185843 15.369480 18.841354 -0.001136 0.000810 -0.000623 df S 31.083418 18.053254 8.939163 0.000830 -0.000114 0.000090 df Au 23.706661 16.397426 13.227137 0.000122 0.001638 -0.003064 df Au 21.367463 19.278504 17.852282 -0.000924 -0.000524 0.000910 df S 22.757173 21.398568 21.726509 0.001277 -0.000380 -0.000861 df Au 22.057360 19.549808 8.973678 -0.001154 -0.000413 0.001503 df S 23.769457 21.516555 5.158885 0.000098 0.000053 -0.000937 df Au 23.458022 11.940071 16.221699 0.004015 -0.002388 0.002220 df S 22.183442 30.480237 8.577654 0.000048 0.000167 -0.000021 df S 21.117326 30.167972 18.631221 -0.000362 0.000601 -0.000481 df Au 19.599612 12.583651 12.763454 0.000672 -0.001643 -0.001510 df S 26.806773 10.940090 19.105363 -0.000070 -0.000364 -0.001797 df Au 24.213461 11.754230 10.791589 -0.005054 0.002748 -0.000641 df S 27.850587 9.767854 8.892644 0.000266 -0.000367 -0.000012 df S 30.884637 18.720650 17.797818 0.000882 0.000716 0.000338 df Au 15.548939 10.577682 15.239082 0.003943 0.002595 0.000459 df S 12.192595 7.770738 16.542515 0.000281 0.000429 0.000759 df S 12.479179 8.816508 7.004822 -0.000319 0.000528 0.000034 df S 13.448911 29.279246 7.552871 0.000321 0.000227 -0.000215 df Au 17.814181 15.232900 17.182487 0.000567 -0.000401 -0.003107 df S 17.255205 13.022935 21.188833 -0.000129 0.000615 0.000240 df Au 18.288056 15.766410 8.665691 0.000462 0.001438 0.000367 df S 19.479447 13.435302 4.868222 0.000161 -0.001062 0.000107 df Au 13.464541 25.447023 15.437800 0.000693 -0.002843 -0.000461 df Au 10.371085 17.849058 10.460769 0.003648 0.002276 -0.000509 df S 6.992331 15.647307 8.377122 0.001515 -0.000101 0.001517 df S 12.429310 29.681248 16.846388 -0.000039 0.000664 -0.000099 df Au 10.207717 11.577117 17.684893 -0.000248 -0.000418 -0.000623 df Au 9.781242 12.296060 7.619141 0.000191 0.000023 0.000102 df Au 16.766596 29.871392 17.784435 0.000423 -0.000423 -0.000370 df Au 17.810595 29.833485 8.160585 -0.000205 0.000017 0.000150 df Au 28.781630 14.875246 18.595003 -0.000742 -0.001382 -0.000069 df Au 29.390930 13.944923 8.824961 -0.000171 -0.000130 -0.000027 df Au 20.125147 9.757691 7.278450 -0.000841 0.000495 -0.000281 df S 20.849166 5.730253 9.029006 0.000199 0.000017 -0.000260 df Au 20.518186 6.042746 13.433638 -0.000279 -0.000031 0.000184 df Au 19.269498 9.450653 19.443193 0.000192 -0.000609 0.000925 df S 20.384380 5.450306 17.826536 -0.000726 0.000552 -0.000671 df Au 26.426333 24.106292 7.625096 -0.000499 -0.000537 0.000367 df S 29.858302 26.242159 9.515144 0.000280 0.000116 0.000442 df Au 29.083524 26.240264 13.873815 -0.000132 0.000013 0.000420 df Au 25.688079 24.105796 19.749524 0.000237 0.000335 -0.000123 df S 29.054886 26.608906 18.279431 -0.000309 0.000180 -0.000707 df Au 10.617989 22.294094 6.936980 0.000379 0.000081 -0.000040 df S 6.676753 23.603779 8.548653 0.000047 -0.000140 -0.000162 df Au 7.015237 23.575076 12.968699 -0.000034 0.000001 -0.000213 df Au 10.432367 22.747554 19.231080 0.001054 0.001523 0.000378 df S 6.561807 23.912289 17.360191 -0.000205 -0.000514 -0.000014 df Au 18.845711 18.650498 13.240901 0.003525 -0.001385 0.000539 df C 6.344285 17.049232 5.258973 -0.000263 0.000848 -0.001612 df C 13.845383 9.311103 3.851640 -0.000167 0.000058 0.000077 df C 9.556844 16.068395 21.954773 -0.000078 -0.000363 -0.000525 df C 12.985063 6.200503 19.535837 -0.000170 -0.000331 -0.000040 df C 4.292666 21.446701 18.256535 -0.000142 -0.000230 0.000082 df C 6.453940 26.969067 7.724824 -0.000376 0.000322 -0.000027 df C 13.840358 17.850174 3.789796 -0.000280 -0.000285 -0.000423 df C 15.798257 24.476143 22.386894 0.000165 0.000194 0.000432 df C 10.805733 29.621581 19.917248 -0.000497 0.000055 0.000348 df C 21.431874 29.335148 21.986316 -0.000138 0.000258 -0.000157 df C 23.320148 30.149680 5.309926 -0.000284 -0.000201 -0.000157 df C 13.245701 28.246031 4.241349 0.000367 -0.000069 -0.000018 df C 21.184198 23.478752 3.952717 0.000584 -0.000297 0.000211 df C 29.538512 29.589292 8.655267 -0.000049 0.000538 -0.000573 df C 28.207541 29.920474 18.820652 0.000133 -0.001557 -0.000152 df C 24.750460 19.234552 23.561277 -0.000918 0.001551 -0.000157 df C 31.577633 20.187647 20.864353 0.000417 0.001025 -0.000267 df C 25.630392 10.961396 22.377678 0.002839 -0.000450 0.002962 df C 27.108700 8.937119 5.604542 0.000212 0.000131 -0.000157 df C 30.917546 19.114933 5.632061 0.000119 -0.000284 -0.001290 df C 22.632975 14.586772 4.006916 -0.000183 0.000164 -0.000007 df C 18.077089 3.867056 8.101600 0.000896 0.000371 0.000115 df C 23.665585 4.763721 18.727142 0.001020 -0.000163 0.000645 df C 19.529738 14.649917 23.220522 -0.000496 0.000064 -0.001105 df H 5.297597 15.655852 4.134795 -0.000137 0.000095 0.000142 df H 8.091279 17.592830 4.293937 0.000263 -0.000105 0.000263 df H 5.173391 18.727452 5.584168 -0.000170 -0.000212 0.000089 df H 12.429199 8.723777 2.454312 0.000010 0.000040 0.000003 df H 15.534502 8.116237 3.701918 0.000014 0.000017 -0.000050 df H 14.377600 11.287177 3.543156 -0.000004 0.000039 -0.000048 df H 11.623488 15.965803 21.903691 -0.000064 0.000128 -0.000059 df H 8.803600 14.690331 23.309874 0.000008 -0.000037 0.000096 df H 8.965103 17.985572 22.484859 -0.000066 0.000083 0.000100 df H 14.372584 4.720214 19.112556 -0.000043 0.000040 -0.000027 df H 11.241454 5.350089 20.270180 -0.000100 0.000017 -0.000272 df H 13.776639 7.525687 20.913056 -0.000015 0.000092 -0.000024 df H 4.049094 21.543677 20.313360 -0.000066 0.000083 -0.000005 df H 4.956467 19.566463 17.704608 0.000021 0.000121 0.000073 df H 2.496889 21.883584 17.316918 0.000017 0.000078 -0.000026 df H 4.715303 27.707763 8.579808 0.000101 -0.000073 0.000078 df H 6.331260 27.101129 5.658787 0.000107 -0.000070 -0.000027 df H 8.094424 28.026799 8.415781 0.000080 -0.000039 -0.000112 df H 13.194943 16.663496 5.361656 0.000104 -0.000023 0.000106 df H 15.650471 17.128043 3.081475 0.000037 -0.000040 0.000132 df H 12.436326 17.865871 2.263597 0.000020 0.000028 0.000059 df H 16.064376 25.749187 20.769462 0.000023 -0.000064 -0.000039 df H 17.648014 23.847743 23.086581 0.000057 0.000072 -0.000179 df H 14.749645 25.432034 23.899476 -0.000079 0.000100 -0.000221 df H 11.633202 28.221131 21.194813 0.000054 -0.000026 -0.000045 df H 8.823248 29.136228 19.554891 0.000105 -0.000048 -0.000025 df H 10.941352 31.517248 20.747776 0.000138 -0.000077 0.000030 df H 20.701768 30.916190 23.112941 0.000052 -0.000084 -0.000013 df H 23.449043 29.057110 22.380683 0.000054 -0.000148 0.000008 df H 20.410781 27.596914 22.443668 0.000066 -0.000026 -0.000003 df H 22.803561 31.878232 4.287627 0.000132 0.000052 0.000128 df H 22.492109 28.501979 4.382193 0.000061 -0.000012 0.000088 df H 25.381000 29.950924 5.363218 0.000070 0.000136 0.000037 df H 11.344750 27.475382 3.933763 -0.000010 0.000003 -0.000032 df H 14.647846 26.788738 3.807174 0.000048 0.000035 0.000021 df H 13.542580 29.909887 3.039576 -0.000137 0.000093 -0.000005 df H 21.956756 24.722227 2.483604 -0.000083 0.000097 -0.000002 df H 20.299917 24.585808 5.464247 -0.000072 -0.000030 0.000052 df H 19.766381 22.213493 3.123092 -0.000152 0.000071 0.000103 df H 29.729980 29.730215 6.595426 0.000060 -0.000121 -0.000021 df H 31.092039 30.617169 9.566391 -0.000057 0.000059 -0.000065 df H 27.722449 30.362048 9.281627 0.000047 0.000030 0.000089 df H 26.383554 30.395361 17.962292 -0.000024 0.000309 -0.000201 df H 29.703110 31.091253 17.986110 -0.000087 0.000268 -0.000145 df H 28.146201 30.238188 20.868965 0.000020 0.000273 -0.000041 df H 23.494597 18.006420 24.662044 0.000163 -0.000450 -0.000393 df H 25.932889 20.341987 24.855649 0.000463 -0.000069 -0.000096 df H 25.937796 18.070596 22.318569 0.000168 -0.000209 0.000040 df H 32.235136 22.113336 20.475572 0.000095 -0.000332 -0.000121 df H 33.081074 19.092618 21.781013 -0.000130 -0.000115 -0.000024 df H 29.907392 20.259106 22.082544 -0.000483 -0.000293 0.000069 df H 24.377250 9.324638 22.618620 -0.000950 0.000357 -0.000165 df H 24.553031 12.681522 22.763065 -0.001054 -0.000413 -0.000729 df H 27.262317 10.832287 23.645582 -0.000689 0.000401 -0.000777 df H 25.991241 7.191743 5.654374 -0.000153 -0.000002 -0.000067 df H 28.896532 8.616182 4.604733 -0.000029 0.000064 -0.000046 df H 26.023263 10.422727 4.664745 -0.000168 -0.000182 0.000038 df H 31.389435 21.133981 5.610054 -0.000052 -0.000018 0.000111 df H 29.032332 18.829009 4.828191 -0.000124 0.000237 0.000263 df H 32.331474 18.039818 4.560908 0.000031 0.000028 0.000298 df H 23.892150 14.647443 5.651109 0.000070 -0.000116 -0.000046 df H 22.422369 16.498509 3.234888 0.000025 -0.000029 0.000011 df H 23.392173 13.316194 2.553991 0.000053 -0.000123 0.000141 df H 16.318653 4.739997 8.759251 -0.000009 -0.000093 0.000028 df H 18.288572 1.975316 8.925953 -0.000086 -0.000096 0.000136 df H 18.070990 3.733690 6.032028 -0.000085 0.000034 0.000027 df H 24.951098 6.267233 18.120337 0.000033 0.000048 -0.000150 df H 24.196516 2.975110 17.821895 0.000311 0.000158 -0.000177 df H 23.721663 4.546700 20.788285 -0.000056 0.000044 -0.000136 df H 21.300080 14.976960 22.206879 0.000150 -0.000234 0.000083 df H 19.863774 13.499609 24.915773 0.000270 -0.000253 0.000228 df H 18.678737 16.469500 23.740560 -0.000177 -0.000208 0.000295 df binding energy -20.8294924Ha -566.79957eV -13070.965kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2815971Ha Electrostatic = 5.2088127Ha Exchange-correlation = 7.3439399Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4065703Ha ===================== Total DFT-D energy = -18979.0119025Ha Total Energy Binding E Time Iter Ef -18979.011902Ha -20.8294924Ha 82.6m 15 Df binding energy extrapolated to T=0K -20.8294924 Ha -566.79957 eV Evaluating last optimization step: Predicted energy change = -0.000404 Ha Actual energy change = -0.000359 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.525753 10.689194 9.354535 2 S 7.445758 11.435165 11.371657 3 Au 8.911915 11.046538 4.602206 4 S 7.589931 11.182181 2.545218 5 Au 9.592700 12.783008 6.934757 6 Au 11.574427 13.979045 8.566875 7 Au 7.344573 13.520815 5.366990 8 Au 7.680693 8.174851 6.761899 9 Au 5.669248 9.335069 8.398603 10 Au 8.032771 5.795785 5.273782 11 Au 12.268092 11.757506 7.120734 12 Au 14.083433 10.468760 8.677579 13 Au 11.848284 14.024155 5.705150 14 Au 14.495432 10.372936 5.868504 15 Au 7.166896 11.095535 6.833715 16 S 4.331762 8.133179 9.970415 17 S 16.448636 9.553371 4.730401 18 Au 12.545025 8.677144 6.999499 19 Au 11.307174 10.201745 9.447021 20 S 12.042578 11.323635 11.497173 21 Au 11.672252 10.345313 4.748666 22 S 12.578255 11.386071 2.729964 23 Au 12.413451 6.318413 8.584153 24 S 11.738972 16.129447 4.539099 25 S 11.174808 15.964203 9.859218 26 Au 10.371668 6.658981 6.754129 27 S 14.185533 5.789246 10.110122 28 Au 12.813212 6.220071 5.710663 29 S 14.737896 5.168926 4.705785 30 S 16.343446 9.906541 9.418199 31 Au 8.228144 5.597468 8.064175 32 S 6.452044 4.112098 8.753922 33 S 6.603697 4.665495 3.706792 34 S 7.116857 15.493910 3.996807 35 Au 9.426859 8.060904 9.092581 36 S 9.131061 6.891440 11.212648 37 Au 9.677622 8.343225 4.585686 38 S 10.308080 7.109655 2.576152 39 Au 7.125128 13.465985 8.169332 40 Au 5.488142 9.445314 5.535600 41 S 3.700182 8.280198 4.432982 42 S 6.577308 15.706640 8.914725 43 Au 5.401691 6.126347 9.358443 44 Au 5.176010 6.506794 4.031876 45 Au 8.872501 15.807260 9.411118 46 Au 9.424961 15.787200 4.318396 47 Au 15.230583 7.871641 9.840052 48 Au 15.553011 7.379335 4.669968 49 Au 10.649769 5.163548 3.851590 50 S 11.032904 3.032319 4.777944 51 Au 10.857756 3.197683 7.108775 52 Au 10.196979 5.001070 10.288895 53 S 10.786950 2.884178 9.433397 54 Au 13.984213 12.756500 4.035027 55 S 15.800333 13.886753 5.035197 56 Au 15.390338 13.885750 7.341707 57 Au 13.593546 12.756238 10.450998 58 S 15.375183 14.080826 9.673058 59 Au 5.618798 11.797526 3.670892 60 S 3.533186 12.490582 4.523753 61 Au 3.712303 12.475393 6.862740 62 Au 5.520571 12.037487 10.176649 63 S 3.472359 12.653838 9.186617 64 Au 9.972721 9.869418 7.006783 65 C 3.357251 9.022065 2.782929 66 C 7.326661 4.927224 2.038200 67 C 5.057264 8.503028 11.617966 68 C 6.871399 3.281165 10.337920 69 C 2.271581 11.349105 9.660942 70 C 3.415278 14.271416 4.087801 71 C 7.324002 9.445905 2.005474 72 C 8.360077 12.952217 11.846634 73 C 5.718147 15.675065 10.539754 74 C 11.341259 15.523492 11.634657 75 C 12.340491 15.954524 2.809892 76 C 7.009323 14.947156 2.244425 77 C 11.210195 12.424421 2.091688 78 C 15.631108 15.657979 4.580170 79 C 14.926788 15.833233 9.959460 80 C 13.097379 10.178487 12.468091 81 C 16.710164 10.682843 11.040940 82 C 13.563019 5.800521 11.841757 83 C 14.345306 4.729320 2.965796 84 C 16.360861 10.115187 2.980358 85 C 11.976854 7.718988 2.120369 86 C 9.565984 2.046358 4.287182 87 C 12.523288 2.520853 9.909977 88 C 10.334692 7.752402 12.287771 89 H 2.803368 8.284720 2.188039 90 H 4.281720 9.309725 2.272254 91 H 2.737641 9.910141 2.955015 92 H 6.577249 4.616424 1.298766 93 H 8.220505 4.294928 1.958971 94 H 7.608298 5.972917 1.874957 95 H 6.150885 8.448739 11.590934 96 H 4.658664 7.773789 12.335054 97 H 4.744128 9.517555 11.898475 98 H 7.605644 2.497830 10.113929 99 H 5.948721 2.831145 10.726517 100 H 7.290283 3.982422 11.066713 101 H 2.142688 11.400423 10.749367 102 H 2.622849 10.354126 9.368875 103 H 1.321296 11.580294 9.163718 104 H 2.495231 14.662317 4.540239 105 H 3.350358 14.341300 2.994501 106 H 4.283385 14.831143 4.453439 107 H 6.982463 8.817942 2.837266 108 H 8.281873 9.063770 1.630646 109 H 6.581020 9.454212 1.197844 110 H 8.500902 13.625883 10.990726 111 H 9.338927 12.619682 12.216892 112 H 7.805176 13.458053 12.647058 113 H 6.156026 14.933979 11.215812 114 H 4.669062 15.418228 10.348002 115 H 5.789914 16.678210 10.979250 116 H 10.954904 16.360143 12.230842 117 H 12.408699 15.376360 11.843347 118 H 10.800920 14.603658 11.876677 119 H 12.067125 16.869234 2.268915 120 H 11.902312 15.082598 2.318957 121 H 13.431047 15.849347 2.838093 122 H 6.003383 14.539346 2.081658 123 H 7.751306 14.175990 2.014670 124 H 7.166425 15.827631 1.608474 125 H 11.619015 13.082439 1.314267 126 H 10.742253 13.010249 2.891555 127 H 10.459918 11.754874 1.652669 128 H 15.732428 15.732552 3.490149 129 H 16.453198 16.201908 5.062316 130 H 14.670088 16.066904 4.911625 131 H 13.961576 16.084532 9.505235 132 H 15.718209 16.452783 9.517840 133 H 14.894328 16.001360 11.043381 134 H 12.432805 9.528587 13.050592 135 H 13.723094 10.764516 13.153043 136 H 13.725691 9.562547 11.810478 137 H 17.058099 11.701873 10.835206 138 H 17.505751 10.103378 11.526015 139 H 15.826310 10.720657 11.685579 140 H 12.899885 4.934386 11.969258 141 H 12.992905 6.710773 12.045695 142 H 14.426597 5.732199 12.512703 143 H 13.753972 3.805706 2.992166 144 H 15.291386 4.559487 2.436720 145 H 13.770918 5.515470 2.468477 146 H 16.610574 11.183621 2.968713 147 H 15.363249 9.963883 2.554969 148 H 17.109079 9.546261 2.413529 149 H 12.643181 7.751093 2.990438 150 H 11.865406 8.730635 1.711829 151 H 12.378605 7.046626 1.351514 152 H 8.635459 2.508298 4.635196 153 H 9.677895 1.045292 4.723411 154 H 9.562756 1.975784 3.192012 155 H 13.203552 3.316477 9.588869 156 H 12.804245 1.574361 9.430941 157 H 12.552964 2.406010 11.000687 158 H 11.271517 7.925466 11.751374 159 H 10.511456 7.143685 13.184859 160 H 9.884362 8.715284 12.562963 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000150 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.087683 Norm of Displacement of Cartesian Coordinates: 0.188951 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 187 -18979.0119025 -0.0003592 0.001515 0.040067 Step 187 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.359202E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.151528E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.400674E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605331Ha -20.4229210Ha 1.49E-02 82.7m 1 Ef -18978.598337Ha -20.4159267Ha 1.16E-02 82.7m 2 Ef -18978.606375Ha -20.4239654Ha 2.55E-03 82.7m 3 Ef -18978.605644Ha -20.4232337Ha 1.23E-03 82.8m 4 Ef -18978.605540Ha -20.4231295Ha 8.58E-04 82.8m 5 Ef -18978.605499Ha -20.4230885Ha 5.85E-04 82.8m 6 Ef -18978.605494Ha -20.4230837Ha 9.08E-05 82.8m 7 Ef -18978.605513Ha -20.4231033Ha 3.97E-05 82.8m 8 Ef -18978.605518Ha -20.4231081Ha 1.90E-05 82.9m 9 Ef -18978.605520Ha -20.4231096Ha 1.09E-05 82.9m 10 Ef -18978.605520Ha -20.4231103Ha 6.48E-06 82.9m 11 Ef -18978.605521Ha -20.4231112Ha 2.55E-06 82.9m 12 Ef -18978.605522Ha -20.4231116Ha 1.16E-06 82.9m 13 Ef -18978.605522Ha -20.4231118Ha 7.12E-07 83.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17003Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.12082Ha -3.288eV 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 16.124484 20.200593 17.672271 -0.001175 -0.003371 0.002365 df S 14.076685 21.604349 21.482568 -0.001138 0.001145 -0.001134 df Au 16.838170 20.875259 8.689849 0.000592 -0.000200 0.000464 df S 14.340202 21.139781 4.803470 -0.000533 0.000138 0.000785 df Au 18.127400 24.152580 13.101473 -0.000716 0.001233 -0.000471 df Au 21.876088 26.414458 16.185050 0.000330 0.001091 0.001665 df Au 13.879886 25.548631 10.141676 -0.001021 0.002337 0.000274 df Au 14.514415 15.444916 12.770509 0.002208 0.000886 0.001984 df Au 10.715423 17.639504 15.866627 -0.004044 -0.004564 0.003132 df Au 15.180150 10.951984 9.962648 -0.005547 -0.003565 -0.000003 df Au 23.183946 22.217559 13.449701 -0.000958 -0.000405 -0.000098 df Au 26.621364 19.781438 16.383717 -0.005967 0.002995 0.000675 df Au 22.388653 26.502501 10.777343 0.000259 -0.002556 -0.000312 df Au 27.398946 19.596608 11.083028 0.005379 -0.001728 0.001625 df Au 13.544033 20.964906 12.912931 -0.000398 0.002922 -0.002621 df S 8.189220 15.369032 18.840066 -0.001236 0.000765 -0.000753 df S 31.087740 18.047896 8.931927 0.000762 -0.000109 -0.000123 df Au 23.707157 16.397295 13.220665 0.000155 0.001545 -0.002954 df Au 21.374369 19.266991 17.839891 -0.001298 -0.000549 0.000577 df S 22.755111 21.380407 21.726040 0.000978 -0.000299 -0.000759 df Au 22.058145 19.552681 8.966012 -0.000942 -0.000284 0.001417 df S 23.767621 21.523511 5.153430 0.000147 0.000083 -0.000827 df Au 23.456608 11.943103 16.218498 0.004114 -0.002447 0.002240 df S 22.187618 30.484279 8.579578 0.000086 0.000182 0.000022 df S 21.119560 30.163453 18.631722 -0.000361 0.000706 -0.000639 df Au 19.600007 12.583512 12.756221 0.000682 -0.001671 -0.001749 df S 26.802133 10.961265 19.110525 -0.000049 -0.000044 -0.001348 df Au 24.212156 11.753145 10.788487 -0.005149 0.002800 -0.000559 df S 27.849523 9.765670 8.893726 0.000170 -0.000272 -0.000096 df S 30.895932 18.724904 17.775639 0.000706 0.000458 0.000149 df Au 15.549905 10.577413 15.231358 0.003938 0.002679 0.000231 df S 12.192655 7.770829 16.532394 0.000227 0.000454 0.000584 df S 12.479484 8.809284 7.005596 -0.000270 0.000397 0.000011 df S 13.450212 29.282833 7.562393 0.000265 0.000136 -0.000292 df Au 17.809975 15.229878 17.177912 0.000507 -0.000388 -0.002970 df S 17.242965 13.036869 21.192463 -0.000235 0.000658 0.000143 df Au 18.289375 15.761490 8.659519 0.000481 0.001035 0.000454 df S 19.483178 13.430300 4.862882 0.000168 -0.000881 0.000014 df Au 13.467786 25.442005 15.441328 0.000677 -0.002830 -0.000340 df Au 10.373457 17.846256 10.456154 0.003821 0.002312 -0.000359 df S 6.992959 15.645630 8.367134 0.001198 0.000087 0.000883 df S 12.431757 29.675335 16.850819 -0.000066 0.000604 -0.000041 df Au 10.209661 11.577085 17.679103 -0.000247 -0.000445 -0.000646 df Au 9.782528 12.292682 7.613227 0.000169 0.000047 0.000144 df Au 16.769169 29.868278 17.785035 0.000388 -0.000401 -0.000300 df Au 17.813839 29.839317 8.161666 -0.000151 0.000105 0.000221 df Au 28.786193 14.889289 18.584898 -0.000577 -0.000984 -0.000192 df Au 29.392683 13.940641 8.821973 -0.000185 -0.000203 0.000043 df Au 20.126177 9.749189 7.273602 -0.000859 0.000242 -0.000277 df S 20.846164 5.727771 9.041346 0.000328 0.000043 -0.000112 df Au 20.513487 6.054149 13.445316 -0.000183 0.000019 0.000225 df Au 19.268640 9.468440 19.450521 0.000335 -0.000510 0.000872 df S 20.378913 5.463698 17.839147 -0.000372 0.000317 -0.000520 df Au 26.427615 24.107553 7.621809 -0.000366 -0.000498 0.000378 df S 29.859031 26.236846 9.517346 0.000216 0.000305 0.000267 df Au 29.076999 26.236541 13.875245 -0.000151 -0.000026 0.000239 df Au 25.683511 24.096297 19.753926 0.000216 0.000377 0.000012 df S 29.045498 26.608832 18.282494 -0.000197 0.000005 -0.000714 df Au 10.615523 22.295407 6.936358 0.000321 0.000195 -0.000019 df S 6.674806 23.598138 8.554354 -0.000005 -0.000183 -0.000141 df Au 7.013483 23.570451 12.974089 -0.000030 0.000083 -0.000209 df Au 10.433166 22.743090 19.231412 0.000926 0.001579 0.000327 df S 6.560568 23.907635 17.365182 -0.000293 -0.000644 -0.000039 df Au 18.845039 18.648326 13.233547 0.003487 -0.001309 0.000788 df C 6.343544 17.046180 5.253200 -0.000324 0.000810 -0.000872 df C 13.849314 9.295025 3.852470 -0.000168 -0.000024 0.000037 df C 9.558190 16.065158 21.956952 -0.000011 -0.000147 -0.000171 df C 12.993334 6.203655 19.525455 -0.000117 -0.000217 -0.000051 df C 4.292491 21.443312 18.264546 -0.000088 -0.000106 0.000068 df C 6.453545 26.963679 7.733335 -0.000145 0.000131 0.000002 df C 13.844075 17.860298 3.779140 -0.000157 -0.000113 -0.000249 df C 15.799747 24.470382 22.387553 0.000079 0.000109 0.000232 df C 10.815620 29.616173 19.924654 -0.000250 0.000025 0.000208 df C 21.429294 29.322159 21.986094 -0.000078 0.000089 -0.000098 df C 23.329059 30.154040 5.313567 -0.000148 -0.000107 -0.000025 df C 13.232571 28.262183 4.247929 0.000246 -0.000117 -0.000115 df C 21.180867 23.484283 3.945308 0.000317 -0.000220 0.000168 df C 29.545821 29.583489 8.659733 -0.000082 0.000272 -0.000351 df C 28.196540 29.922905 18.824811 -0.000056 -0.000796 -0.000116 df C 24.752555 19.225690 23.572055 -0.000585 0.000933 -0.000016 df C 31.592850 20.183616 20.845497 -0.000158 0.001172 -0.000208 df C 25.612824 10.981461 22.375083 0.001412 -0.000913 0.001775 df C 27.112254 8.930827 5.606365 0.000207 0.000240 -0.000061 df C 30.920739 19.113496 5.628208 0.000084 -0.000110 -0.000770 df C 22.634762 14.591144 4.005999 -0.000046 0.000071 -0.000002 df C 18.076386 3.857613 8.114669 0.000516 0.000176 0.000029 df C 23.655418 4.767274 18.738832 0.000570 -0.000177 0.000475 df C 19.505652 14.677656 23.227957 -0.000116 -0.000362 -0.000498 df H 5.296005 15.653059 4.129128 -0.000007 0.000042 0.000052 df H 8.088062 17.586927 4.282162 0.000153 -0.000178 0.000149 df H 5.174852 18.725955 5.577100 -0.000081 -0.000238 0.000051 df H 12.434744 8.705166 2.454577 0.000013 0.000060 -0.000004 df H 15.538376 8.099359 3.708679 0.000035 0.000024 -0.000015 df H 14.382623 11.270260 3.540176 -0.000003 0.000050 -0.000046 df H 11.624808 15.959943 21.908587 -0.000046 0.000080 -0.000015 df H 8.801358 14.685725 23.308456 0.000014 -0.000071 0.000049 df H 8.966729 17.982116 22.486692 -0.000062 -0.000005 0.000041 df H 14.378755 4.722109 19.099484 -0.000051 0.000022 -0.000026 df H 11.252811 5.354500 20.268621 -0.000045 0.000023 -0.000193 df H 13.790028 7.529779 20.898542 -0.000054 0.000041 -0.000029 df H 4.051054 21.541551 20.321562 -0.000053 0.000086 -0.000008 df H 4.955239 19.562410 17.713333 0.000008 0.000111 0.000066 df H 2.495615 21.879103 17.326582 0.000023 0.000049 -0.000018 df H 4.714780 27.703538 8.587680 0.000052 -0.000004 0.000051 df H 6.330305 27.098233 5.667437 0.000042 -0.000049 -0.000028 df H 8.093571 28.020831 8.426088 0.000044 -0.000027 -0.000082 df H 13.199334 16.669702 5.348198 0.000066 -0.000021 0.000076 df H 15.655506 17.142558 3.069764 0.000013 -0.000025 0.000088 df H 12.441140 17.875233 2.251776 0.000027 0.000012 0.000029 df H 16.065615 25.749121 20.774576 0.000044 -0.000035 0.000004 df H 17.649706 23.842286 23.087254 0.000058 0.000059 -0.000140 df H 14.749636 25.420385 23.902960 -0.000086 0.000073 -0.000168 df H 11.644536 28.215713 21.201233 0.000021 -0.000014 -0.000025 df H 8.831818 29.131735 19.567141 0.000055 -0.000033 -0.000010 df H 10.952600 31.511801 20.755391 0.000095 -0.000054 0.000065 df H 20.698148 30.901125 23.115177 0.000053 -0.000060 0.000016 df H 23.445535 29.042681 22.383516 0.000009 -0.000110 0.000031 df H 20.406173 27.583597 22.437324 0.000039 -0.000004 -0.000003 df H 22.814469 31.882348 4.289791 0.000095 0.000025 0.000089 df H 22.501731 28.506808 4.383753 0.000043 -0.000052 0.000017 df H 25.389584 29.953557 5.369831 0.000055 0.000099 0.000027 df H 11.327724 27.500090 3.944817 0.000001 0.000032 0.000010 df H 14.628461 26.801984 3.803693 0.000048 0.000080 0.000027 df H 13.531692 29.929764 3.052004 -0.000105 0.000089 0.000041 df H 21.954382 24.726817 2.475954 -0.000075 0.000055 -0.000007 df H 20.295677 24.591752 5.455820 -0.000022 -0.000021 0.000038 df H 19.765633 22.216944 3.114676 -0.000092 0.000047 0.000046 df H 29.740893 29.726306 6.600170 0.000072 -0.000083 -0.000051 df H 31.100093 30.608292 9.573182 -0.000023 0.000041 -0.000089 df H 27.730118 30.359555 9.282898 0.000037 0.000033 0.000017 df H 26.373022 30.395170 17.964820 -0.000010 0.000170 -0.000179 df H 29.694722 31.091502 17.992485 -0.000036 0.000172 -0.000095 df H 28.134207 30.237311 20.873464 0.000066 0.000201 -0.000045 df H 23.498015 17.998013 24.674645 0.000156 -0.000256 -0.000212 df H 25.922528 20.344520 24.867715 0.000248 -0.000037 -0.000068 df H 25.950477 18.066864 22.335249 0.000213 -0.000075 0.000035 df H 32.251845 22.110120 20.463709 0.000212 -0.000397 -0.000078 df H 33.098190 19.085061 21.755586 -0.000102 -0.000156 0.000024 df H 29.927565 20.248362 22.069258 -0.000099 -0.000439 0.000008 df H 24.368732 9.338582 22.614557 -0.000499 0.000215 -0.000167 df H 24.538644 12.702951 22.763575 -0.000516 -0.000151 -0.000426 df H 27.241584 10.858788 23.651144 -0.000362 0.000587 -0.000265 df H 25.994347 7.185682 5.657092 -0.000118 -0.000043 -0.000065 df H 28.901406 8.606637 4.609918 -0.000015 -0.000004 -0.000033 df H 26.029106 10.415623 4.662543 -0.000146 -0.000178 0.000030 df H 31.393348 21.132347 5.607575 0.000008 -0.000039 0.000091 df H 29.036396 18.827130 4.821712 -0.000121 0.000125 0.000122 df H 32.333655 18.040006 4.553338 0.000009 -0.000026 0.000177 df H 23.891187 14.655264 5.652105 -0.000004 -0.000006 -0.000021 df H 22.418223 16.503416 3.236733 0.000019 0.000002 0.000025 df H 23.399450 13.326380 2.551031 -0.000004 -0.000029 0.000084 df H 16.316361 4.730916 8.767015 0.000046 -0.000075 0.000020 df H 18.291324 1.969049 8.945056 -0.000000 -0.000063 0.000100 df H 18.076055 3.718430 6.045530 -0.000034 0.000036 0.000040 df H 24.948372 6.264636 18.131083 0.000138 0.000110 -0.000142 df H 24.177521 2.975510 17.834925 0.000197 0.000156 -0.000157 df H 23.712506 4.550527 20.800165 -0.000030 0.000017 -0.000104 df H 21.279417 15.001979 22.220329 -0.000009 -0.000054 0.000053 df H 19.829348 13.539676 24.932155 0.000106 -0.000048 -0.000043 df H 18.651008 16.501643 23.727444 -0.000137 -0.000076 0.000181 df binding energy -20.8297380Ha -566.80625eV -13071.119kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2458105Ha Electrostatic = 5.1730846Ha Exchange-correlation = 7.3436918Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4066261Ha ===================== Total DFT-D energy = -18979.0121480Ha Total Energy Binding E Time Iter Ef -18979.012148Ha -20.8297380Ha 83.1m 15 Df binding energy extrapolated to T=0K -20.8297380 Ha -566.80625 eV Evaluating last optimization step: Predicted energy change = -0.000150 Ha Actual energy change = -0.000246 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.532710 10.689694 9.351763 2 S 7.449061 11.432529 11.368085 3 Au 8.910376 11.046711 4.598470 4 S 7.588508 11.186690 2.541887 5 Au 9.592607 12.780995 6.933001 6 Au 11.576327 13.977929 8.564760 7 Au 7.344919 13.519753 5.366744 8 Au 7.680698 8.173097 6.757862 9 Au 5.670357 9.334424 8.396257 10 Au 8.032990 5.795540 5.272006 11 Au 12.268416 11.757026 7.117275 12 Au 14.087419 10.467886 8.669890 13 Au 11.847565 14.024520 5.703124 14 Au 14.498898 10.370078 5.864886 15 Au 7.167194 11.094151 6.833229 16 S 4.333549 8.132942 9.969734 17 S 16.450924 9.550535 4.726572 18 Au 12.545287 8.677075 6.996075 19 Au 11.310829 10.195652 9.440464 20 S 12.041486 11.314024 11.496925 21 Au 11.672668 10.346833 4.744609 22 S 12.577283 11.389752 2.727078 23 Au 12.412702 6.320018 8.582460 24 S 11.741182 16.131586 4.540117 25 S 11.175990 15.961812 9.859483 26 Au 10.371877 6.658908 6.750301 27 S 14.183078 5.800452 10.112854 28 Au 12.812521 6.219496 5.709022 29 S 14.737333 5.167770 4.706357 30 S 16.349423 9.908793 9.406463 31 Au 8.228655 5.597326 8.060088 32 S 6.452075 4.112145 8.748566 33 S 6.603859 4.661672 3.707202 34 S 7.117546 15.495808 4.001846 35 Au 9.424633 8.059304 9.090160 36 S 9.124584 6.898814 11.214568 37 Au 9.678321 8.340621 4.582420 38 S 10.310054 7.107009 2.573326 39 Au 7.126845 13.463329 8.171199 40 Au 5.489397 9.443832 5.533158 41 S 3.700515 8.279311 4.427697 42 S 6.578603 15.703511 8.917069 43 Au 5.402720 6.126330 9.355378 44 Au 5.176691 6.505007 4.028746 45 Au 8.873862 15.805612 9.411435 46 Au 9.426678 15.790287 4.318968 47 Au 15.232997 7.879072 9.834705 48 Au 15.553938 7.377070 4.668387 49 Au 10.650314 5.159049 3.849025 50 S 11.031315 3.031006 4.784474 51 Au 10.855270 3.203718 7.114955 52 Au 10.196525 5.010483 10.292772 53 S 10.784056 2.891265 9.440070 54 Au 13.984892 12.757168 4.033288 55 S 15.800719 13.883941 5.036362 56 Au 15.386885 13.883780 7.342464 57 Au 13.591129 12.751211 10.453327 58 S 15.370216 14.080788 9.674679 59 Au 5.617493 11.798222 3.670562 60 S 3.532155 12.487597 4.526769 61 Au 3.711376 12.472946 6.865592 62 Au 5.520993 12.035125 10.176825 63 S 3.471703 12.651375 9.189259 64 Au 9.972365 9.868269 7.002892 65 C 3.356859 9.020450 2.779874 66 C 7.328741 4.918716 2.038639 67 C 5.057977 8.501316 11.619119 68 C 6.875776 3.282833 10.332426 69 C 2.271488 11.347312 9.665182 70 C 3.415069 14.268564 4.092304 71 C 7.325969 9.451262 1.999835 72 C 8.360866 12.949168 11.846983 73 C 5.723380 15.672204 10.543673 74 C 11.339894 15.516618 11.634540 75 C 12.345207 15.956831 2.811819 76 C 7.002375 14.955703 2.247907 77 C 11.208432 12.427347 2.087767 78 C 15.634975 15.654908 4.582533 79 C 14.920966 15.834519 9.961661 80 C 13.098488 10.173797 12.473795 81 C 16.718216 10.680710 11.030962 82 C 13.553723 5.811139 11.840384 83 C 14.347187 4.725990 2.966760 84 C 16.362550 10.114426 2.978319 85 C 11.977800 7.721301 2.119883 86 C 9.565611 2.041361 4.294098 87 C 12.517908 2.522733 9.916163 88 C 10.321947 7.767081 12.291706 89 H 2.802525 8.283242 2.185041 90 H 4.280018 9.306601 2.266022 91 H 2.738414 9.909349 2.951274 92 H 6.580183 4.606576 1.298906 93 H 8.222554 4.285996 1.962549 94 H 7.610956 5.963965 1.873381 95 H 6.151583 8.445638 11.593525 96 H 4.657478 7.771351 12.334304 97 H 4.744989 9.515726 11.899445 98 H 7.608910 2.498833 10.107012 99 H 5.954731 2.833480 10.725692 100 H 7.297369 3.984587 11.059032 101 H 2.143725 11.399298 10.753707 102 H 2.622200 10.351982 9.373492 103 H 1.320623 11.577923 9.168832 104 H 2.494954 14.660081 4.544405 105 H 3.349853 14.339767 2.999078 106 H 4.282933 14.827985 4.458894 107 H 6.984787 8.821226 2.830145 108 H 8.284537 9.071451 1.624449 109 H 6.583568 9.459166 1.191589 110 H 8.501557 13.625848 10.993432 111 H 9.339822 12.616794 12.217249 112 H 7.805171 13.451888 12.648902 113 H 6.162023 14.931112 11.219209 114 H 4.673597 15.415850 10.354485 115 H 5.795866 16.675327 10.983280 116 H 10.952988 16.352171 12.232025 117 H 12.406843 15.368725 11.844846 118 H 10.798482 14.596611 11.873320 119 H 12.072897 16.871412 2.270060 120 H 11.907403 15.085153 2.319782 121 H 13.435589 15.850740 2.841592 122 H 5.994374 14.552421 2.087507 123 H 7.741048 14.182999 2.012828 124 H 7.160663 15.838149 1.615051 125 H 11.617759 13.084868 1.310218 126 H 10.740010 13.013395 2.887096 127 H 10.459523 11.756700 1.648216 128 H 15.738203 15.730483 3.492660 129 H 16.457460 16.197210 5.065910 130 H 14.674146 16.065585 4.912298 131 H 13.956002 16.084431 9.506574 132 H 15.713770 16.452914 9.521213 133 H 14.887981 16.000896 11.045762 134 H 12.434614 9.524139 13.057260 135 H 13.717611 10.765856 13.159428 136 H 13.732401 9.560573 11.819305 137 H 17.066941 11.700172 10.828928 138 H 17.514808 10.099379 11.512561 139 H 15.836986 10.714972 11.678549 140 H 12.895378 4.941765 11.967108 141 H 12.985291 6.722112 12.045965 142 H 14.415625 5.746223 12.515647 143 H 13.755616 3.802499 2.993604 144 H 15.293966 4.554436 2.439463 145 H 13.774009 5.511710 2.467311 146 H 16.612644 11.182756 2.967401 147 H 15.365399 9.962888 2.551540 148 H 17.110233 9.546360 2.409523 149 H 12.642672 7.755231 2.990965 150 H 11.863213 8.733231 1.712806 151 H 12.382456 7.052017 1.349947 152 H 8.634247 2.503493 4.639304 153 H 9.679352 1.041976 4.733520 154 H 9.565437 1.967708 3.199157 155 H 13.202110 3.315103 9.594556 156 H 12.794193 1.574572 9.437836 157 H 12.548118 2.408035 11.006973 158 H 11.260583 7.938706 11.758492 159 H 10.493239 7.164888 13.193528 160 H 9.869688 8.732293 12.556023 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000307 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.225132 Norm of Displacement of Cartesian Coordinates: 0.393337 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 188 -18979.0121480 -0.0002455 0.001110 0.086688 Step 188 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.245534E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.111010E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.866884E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.604956Ha -20.4225458Ha 1.49E-02 83.1m 1 Ef -18978.598598Ha -20.4161875Ha 1.16E-02 83.2m 2 Ef -18978.606630Ha -20.4242200Ha 2.57E-03 83.2m 3 Ef -18978.605892Ha -20.4234822Ha 1.23E-03 83.2m 4 Ef -18978.605784Ha -20.4233741Ha 8.37E-04 83.2m 5 Ef -18978.605741Ha -20.4233313Ha 5.33E-04 83.2m 6 Ef -18978.605743Ha -20.4233331Ha 9.17E-05 83.3m 7 Ef -18978.605761Ha -20.4233513Ha 4.25E-05 83.3m 8 Ef -18978.605768Ha -20.4233584Ha 2.16E-05 83.3m 9 Ef -18978.605770Ha -20.4233603Ha 1.21E-05 83.3m 10 Ef -18978.605771Ha -20.4233612Ha 6.28E-06 83.3m 11 Ef -18978.605771Ha -20.4233612Ha 2.75E-06 83.4m 12 Ef -18978.605771Ha -20.4233611Ha 1.50E-06 83.4m 13 Ef -18978.605771Ha -20.4233611Ha 8.72E-07 83.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16998Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.12085Ha -3.288eV 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 16.159209 20.212994 17.663281 -0.000292 -0.004104 0.002504 df S 14.095295 21.607560 21.465860 -0.000705 0.001220 -0.001098 df Au 16.827650 20.874322 8.669255 0.000273 0.000174 0.000136 df S 14.335224 21.159239 4.781384 -0.000526 -0.000111 0.000347 df Au 18.122335 24.141028 13.095090 -0.001053 0.001080 -0.000535 df Au 21.875471 26.407883 16.176214 0.000415 0.001083 0.001669 df Au 13.879230 25.541544 10.136140 -0.000999 0.002508 -0.000060 df Au 14.514934 15.440078 12.756406 0.002336 0.000806 0.001857 df Au 10.723985 17.639203 15.857348 -0.003596 -0.004200 0.002485 df Au 15.183289 10.948108 9.960957 -0.005367 -0.003177 0.000565 df Au 23.185141 22.211576 13.436487 -0.001071 -0.000548 0.000017 df Au 26.639756 19.771771 16.352945 -0.005339 0.002281 -0.000194 df Au 22.379964 26.498113 10.767181 0.000237 -0.002581 -0.000505 df Au 27.410355 19.586065 11.066681 0.005947 -0.001892 0.001678 df Au 13.542852 20.958489 12.910233 -0.000662 0.002784 -0.002223 df S 8.205934 15.375090 18.849291 -0.001320 0.000590 -0.000655 df S 31.101659 18.047820 8.925682 0.000431 -0.000109 -0.000222 df Au 23.705302 16.395925 13.206248 0.000194 0.001396 -0.002765 df Au 21.389371 19.252661 17.807186 -0.002159 -0.000452 -0.000505 df S 22.746342 21.358688 21.722762 0.000917 0.000016 -0.000315 df Au 22.056369 19.556332 8.948898 -0.000345 0.000020 0.001171 df S 23.761433 21.536794 5.144631 0.000122 0.000220 -0.000474 df Au 23.454897 11.940333 16.204741 0.004320 -0.002615 0.002412 df S 22.194116 30.487637 8.580443 0.000103 0.000249 0.000108 df S 21.123912 30.155217 18.633372 -0.000289 0.000987 -0.000730 df Au 19.598780 12.586509 12.745131 0.000560 -0.001940 -0.002259 df S 26.795408 10.986113 19.103157 -0.000065 0.000329 -0.000803 df Au 24.205336 11.749876 10.777730 -0.005219 0.002782 -0.000382 df S 27.846363 9.775613 8.885080 -0.000055 0.000035 -0.000414 df S 30.913728 18.726543 17.747451 0.000248 0.000090 -0.000083 df Au 15.558076 10.579482 15.224199 0.004138 0.002773 0.000026 df S 12.198142 7.777618 16.523456 0.000186 0.000602 0.000323 df S 12.488177 8.784238 7.011282 -0.000066 0.000035 -0.000094 df S 13.450615 29.290347 7.588760 0.000263 -0.000217 -0.000224 df Au 17.790256 15.235981 17.178217 0.000175 -0.000032 -0.002323 df S 17.220651 13.062436 21.199471 -0.000221 0.000521 -0.000126 df Au 18.283338 15.749672 8.646536 0.000345 0.000212 0.000602 df S 19.487134 13.421044 4.853481 0.000233 -0.000291 -0.000027 df Au 13.466721 25.431780 15.442087 0.000580 -0.002928 -0.000182 df Au 10.375311 17.841923 10.446214 0.004299 0.002585 0.000027 df S 6.998601 15.629409 8.343095 0.000381 0.000165 -0.000340 df S 12.433470 29.662623 16.856718 -0.000371 0.000444 0.000057 df Au 10.221896 11.584217 17.678787 -0.000247 -0.000500 -0.000772 df Au 9.791681 12.276759 7.599738 -0.000011 0.000280 0.000208 df Au 16.773163 29.859457 17.787517 0.000470 -0.000372 -0.000150 df Au 17.818466 29.849400 8.164732 -0.000037 0.000259 0.000318 df Au 28.796342 14.903856 18.559639 -0.000151 -0.000086 -0.000390 df Au 29.400274 13.943973 8.816827 -0.000148 -0.000290 0.000231 df Au 20.126372 9.728886 7.260186 -0.000856 -0.000425 -0.000273 df S 20.837553 5.722028 9.064793 0.000444 0.000163 0.000154 df Au 20.497354 6.073173 13.466951 0.000027 0.000123 0.000208 df Au 19.260920 9.501274 19.458840 0.000329 -0.000312 0.000545 df S 20.356415 5.484164 17.863023 0.000171 -0.000165 -0.000126 df Au 26.430033 24.107497 7.615762 -0.000000 -0.000454 0.000328 df S 29.859045 26.221481 9.524831 -0.000041 0.000533 -0.000148 df Au 29.070190 26.229332 13.882981 -0.000075 -0.000003 -0.000065 df Au 25.669595 24.085307 19.759192 -0.000200 0.000552 0.000355 df S 29.030061 26.609205 18.293244 0.000029 -0.000329 -0.000617 df Au 10.611169 22.298761 6.930199 0.000181 0.000523 0.000061 df S 6.673337 23.584880 8.568467 -0.000111 -0.000334 0.000053 df Au 7.012284 23.560492 12.986779 -0.000020 0.000264 -0.000198 df Au 10.436110 22.741278 19.229917 0.000581 0.001718 0.000050 df S 6.556077 23.900243 17.375744 -0.000455 -0.000763 -0.000222 df Au 18.839492 18.643426 13.216344 0.003275 -0.001169 0.001356 df C 6.347125 17.027476 5.236678 -0.000193 0.000495 0.000431 df C 13.865215 9.247611 3.857939 -0.000128 -0.000174 -0.000001 df C 9.575311 16.073063 21.967858 -0.000005 0.000149 0.000409 df C 13.016503 6.214595 19.513808 0.000043 0.000150 -0.000166 df C 4.294839 21.433259 18.281918 -0.000047 0.000060 0.000100 df C 6.452328 26.951829 7.755117 0.000293 -0.000175 0.000038 df C 13.851938 17.883204 3.746182 0.000071 0.000141 0.000094 df C 15.808424 24.471871 22.388507 0.000071 0.000087 -0.000137 df C 10.828268 29.605363 19.934556 0.000152 -0.000042 -0.000034 df C 21.431774 29.301118 21.985959 0.000122 -0.000203 -0.000059 df C 23.341208 30.154187 5.316706 0.000105 0.000031 0.000145 df C 13.198884 28.301120 4.266886 -0.000044 -0.000162 -0.000289 df C 21.175118 23.495963 3.928742 -0.000155 -0.000070 0.000100 df C 29.558825 29.568046 8.674455 -0.000080 -0.000250 0.000074 df C 28.180588 29.928550 18.837638 -0.000395 0.000616 -0.000081 df C 24.743973 19.219719 23.593274 -0.000123 -0.000272 0.000061 df C 31.608499 20.156062 20.831090 -0.000981 0.000963 -0.000232 df C 25.584738 11.005535 22.355054 -0.001327 -0.001428 -0.000273 df C 27.117216 8.937803 5.598765 0.000161 0.000311 0.000203 df C 30.937252 19.119933 5.626538 -0.000059 0.000268 0.000037 df C 22.633771 14.596098 3.996938 0.000161 -0.000124 -0.000060 df C 18.076008 3.834426 8.138819 -0.000065 -0.000174 -0.000056 df C 23.624216 4.771659 18.763110 -0.000208 -0.000117 0.000052 df C 19.457928 14.738003 23.237399 0.000254 -0.000836 0.000528 df H 5.302938 15.632995 4.110419 0.000168 -0.000065 -0.000103 df H 8.085571 17.571460 4.256631 -0.000106 -0.000197 -0.000097 df H 5.176485 18.706360 5.558727 0.000005 -0.000171 0.000002 df H 12.453588 8.650053 2.460218 0.000009 0.000065 -0.000020 df H 15.554077 8.050331 3.726976 0.000045 0.000045 0.000039 df H 14.400270 11.220710 3.535069 -0.000009 0.000063 -0.000034 df H 11.642001 15.966804 21.920495 0.000001 0.000015 0.000026 df H 8.816956 14.692284 23.316594 0.000032 -0.000081 -0.000075 df H 8.982138 17.989534 22.495218 -0.000069 -0.000133 -0.000047 df H 14.395122 4.728727 19.079956 -0.000059 -0.000031 -0.000033 df H 11.282347 5.369004 20.276497 0.000028 -0.000018 -0.000008 df H 13.826829 7.540005 20.879105 -0.000112 -0.000087 -0.000023 df H 4.059796 21.532747 20.339560 -0.000010 0.000093 -0.000020 df H 4.958530 19.552603 17.730270 -0.000016 0.000057 0.000044 df H 2.494353 21.864730 17.348978 0.000030 0.000009 -0.000009 df H 4.713511 27.692107 8.610158 -0.000035 0.000129 0.000009 df H 6.326480 27.092926 5.689737 -0.000080 0.000007 -0.000016 df H 8.091298 28.008230 8.451122 -0.000028 -0.000005 -0.000032 df H 13.208743 16.683806 5.308784 -0.000017 0.000005 -0.000003 df H 15.666074 17.175176 3.033938 -0.000015 0.000011 -0.000011 df H 12.450997 17.897743 2.216724 0.000039 -0.000016 -0.000021 df H 16.075237 25.761968 20.784662 0.000045 0.000006 0.000069 df H 17.657016 23.842772 23.091069 0.000002 0.000008 -0.000002 df H 14.754061 25.409521 23.908866 -0.000053 -0.000026 -0.000050 df H 11.658513 28.204907 21.210265 -0.000028 -0.000003 0.000009 df H 8.842102 29.123455 19.584783 -0.000040 -0.000005 0.000030 df H 10.968248 31.501315 20.764617 0.000023 -0.000007 0.000101 df H 20.698792 30.876328 23.119580 0.000052 -0.000006 0.000073 df H 23.447380 29.022148 22.385696 -0.000052 -0.000025 0.000081 df H 20.407762 27.561089 22.429537 -0.000044 -0.000000 0.000014 df H 22.835381 31.883392 4.289924 0.000009 -0.000029 0.000003 df H 22.508543 28.510508 4.384468 0.000004 -0.000099 -0.000074 df H 25.400323 29.942480 5.377357 -0.000000 0.000015 0.000029 df H 11.286204 27.556134 3.974436 0.000046 0.000067 0.000087 df H 14.581494 26.835877 3.798252 0.000042 0.000149 0.000030 df H 13.501220 29.977601 3.084455 -0.000020 0.000059 0.000119 df H 21.953392 24.733001 2.457328 -0.000049 -0.000031 -0.000023 df H 20.288046 24.607813 5.434634 0.000067 0.000020 0.000000 df H 19.764251 22.224672 3.097193 0.000036 -0.000013 -0.000056 df H 29.760102 29.716989 6.615609 0.000085 0.000004 -0.000085 df H 31.114314 30.586201 9.593463 0.000027 0.000011 -0.000120 df H 27.743629 30.349282 9.292665 0.000005 0.000022 -0.000088 df H 26.358832 30.397937 17.973848 0.000012 -0.000085 -0.000095 df H 29.685386 31.092152 18.011553 0.000050 -0.000031 0.000002 df H 28.114715 30.235573 20.887050 0.000135 0.000052 -0.000053 df H 23.486967 17.998901 24.700499 0.000074 0.000169 0.000174 df H 25.892766 20.358028 24.890899 -0.000109 0.000075 0.000063 df H 25.958854 18.066311 22.369380 0.000282 0.000249 -0.000023 df H 32.266865 22.087442 20.472005 0.000355 -0.000417 -0.000003 df H 33.117293 19.050726 21.728635 -0.000025 -0.000190 0.000164 df H 29.949271 20.203211 22.061802 0.000468 -0.000572 -0.000010 df H 24.345994 9.359723 22.589223 0.000372 -0.000018 -0.000152 df H 24.529907 12.735520 22.757000 0.000495 0.000146 0.000159 df H 27.210140 10.876053 23.640920 0.000269 0.000821 0.000494 df H 25.995212 7.195277 5.649203 -0.000008 -0.000107 -0.000040 df H 28.908591 8.605126 4.609104 -0.000014 -0.000114 0.000003 df H 26.042812 10.425139 4.648549 -0.000103 -0.000070 0.000013 df H 31.409439 21.138782 5.607914 0.000121 -0.000083 0.000028 df H 29.056063 18.830026 4.813359 -0.000036 -0.000098 -0.000075 df H 32.350651 18.049725 4.547751 -0.000054 -0.000120 -0.000052 df H 23.890434 14.662421 5.642710 -0.000103 0.000154 0.000028 df H 22.406641 16.510402 3.235637 0.000002 0.000026 0.000036 df H 23.401941 13.342842 2.533973 -0.000063 0.000130 -0.000051 df H 16.310778 4.706346 8.778376 0.000086 -0.000032 0.000023 df H 18.298986 1.952837 8.982166 0.000148 -0.000013 0.000009 df H 18.089008 3.681948 6.070707 0.000060 0.000040 0.000055 df H 24.929769 6.257261 18.151443 0.000250 0.000222 -0.000052 df H 24.130998 2.972254 17.866251 -0.000011 0.000147 -0.000064 df H 23.683516 4.560200 20.825352 0.000060 -0.000022 -0.000036 df H 21.236088 15.060946 22.238388 -0.000340 0.000331 -0.000045 df H 19.768253 13.626365 24.959593 -0.000082 0.000190 -0.000436 df H 18.592898 16.567977 23.697459 -0.000014 0.000156 -0.000014 df binding energy -20.8301245Ha -566.81677eV -13071.361kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1844375Ha Electrostatic = 5.1114084Ha Exchange-correlation = 7.3437456Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4067633Ha ===================== Total DFT-D energy = -18979.0125345Ha Total Energy Binding E Time Iter Ef -18979.012534Ha -20.8301245Ha 83.5m 15 Df binding energy extrapolated to T=0K -20.8301245 Ha -566.81677 eV Evaluating last optimization step: Predicted energy change = -0.000307 Ha Actual energy change = -0.000386 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.551085 10.696256 9.347006 2 S 7.458909 11.434228 11.359244 3 Au 8.904809 11.046216 4.587572 4 S 7.585874 11.196987 2.530199 5 Au 9.589926 12.774882 6.929623 6 Au 11.576001 13.974450 8.560084 7 Au 7.344572 13.516003 5.363814 8 Au 7.680972 8.170537 6.750399 9 Au 5.674889 9.334264 8.391347 10 Au 8.034651 5.793489 5.271112 11 Au 12.269048 11.753860 7.110282 12 Au 14.097152 10.462771 8.653606 13 Au 11.842967 14.022197 5.697747 14 Au 14.504935 10.364499 5.856236 15 Au 7.166568 11.090755 6.831801 16 S 4.342393 8.136147 9.974615 17 S 16.458289 9.550495 4.723267 18 Au 12.544305 8.676350 6.988446 19 Au 11.318768 10.188069 9.423157 20 S 12.036846 11.302531 11.495190 21 Au 11.671728 10.348765 4.735553 22 S 12.574009 11.396781 2.722421 23 Au 12.411797 6.318552 8.575180 24 S 11.744620 16.133363 4.540575 25 S 11.178293 15.957453 9.860356 26 Au 10.371228 6.660494 6.744433 27 S 14.179519 5.813601 10.108955 28 Au 12.808912 6.217767 5.703329 29 S 14.735661 5.173032 4.701782 30 S 16.358840 9.909660 9.391547 31 Au 8.232979 5.598421 8.056299 32 S 6.454979 4.115738 8.743836 33 S 6.608459 4.648419 3.710211 34 S 7.117759 15.499784 4.015799 35 Au 9.414198 8.062534 9.090321 36 S 9.112776 6.912343 11.218277 37 Au 9.675126 8.334367 4.575550 38 S 10.312147 7.102111 2.568352 39 Au 7.126282 13.457918 8.171600 40 Au 5.490378 9.441539 5.527899 41 S 3.703500 8.270727 4.414976 42 S 6.579509 15.696784 8.920191 43 Au 5.409194 6.130103 9.355211 44 Au 5.181534 6.496581 4.021608 45 Au 8.875976 15.800944 9.412748 46 Au 9.429126 15.795622 4.320590 47 Au 15.238368 7.886781 9.821338 48 Au 15.557955 7.378833 4.665664 49 Au 10.650418 5.148305 3.841925 50 S 11.026758 3.027967 4.796882 51 Au 10.846733 3.213785 7.126403 52 Au 10.192440 5.027857 10.297175 53 S 10.772151 2.902095 9.452705 54 Au 13.986171 12.757138 4.030088 55 S 15.800726 13.875810 5.040324 56 Au 15.383282 13.879965 7.346557 57 Au 13.583765 12.745396 10.456114 58 S 15.362047 14.080985 9.680368 59 Au 5.615189 11.799996 3.667303 60 S 3.531378 12.480581 4.534237 61 Au 3.710741 12.467675 6.872308 62 Au 5.522551 12.034166 10.176034 63 S 3.469327 12.647464 9.194848 64 Au 9.969430 9.865676 6.993788 65 C 3.358754 9.010552 2.771131 66 C 7.337156 4.893625 2.041533 67 C 5.067036 8.505499 11.624890 68 C 6.888037 3.288622 10.326263 69 C 2.272731 11.341992 9.674374 70 C 3.414425 14.262294 4.103831 71 C 7.330130 9.463384 1.982394 72 C 8.365458 12.949956 11.847487 73 C 5.730073 15.666483 10.548912 74 C 11.341206 15.505484 11.634468 75 C 12.351635 15.956909 2.813480 76 C 6.984548 14.976308 2.257939 77 C 11.205390 12.433528 2.079001 78 C 15.641857 15.646736 4.590324 79 C 14.912525 15.837506 9.968449 80 C 13.093946 10.170637 12.485023 81 C 16.726497 10.666129 11.023338 82 C 13.538860 5.823878 11.829785 83 C 14.349813 4.729682 2.962739 84 C 16.371289 10.117833 2.977436 85 C 11.977276 7.723922 2.115088 86 C 9.565411 2.029091 4.306878 87 C 12.501397 2.525053 9.929010 88 C 10.296692 7.799015 12.296702 89 H 2.806194 8.272625 2.175140 90 H 4.278700 9.298416 2.252512 91 H 2.739278 9.898980 2.941552 92 H 6.590155 4.577411 1.301891 93 H 8.230863 4.260052 1.972231 94 H 7.620295 5.937744 1.870678 95 H 6.160682 8.449269 11.599826 96 H 4.665732 7.774822 12.338610 97 H 4.753143 9.519652 11.903957 98 H 7.617571 2.502335 10.096678 99 H 5.970361 2.841155 10.729860 100 H 7.316843 3.989999 11.048747 101 H 2.148352 11.394639 10.763232 102 H 2.623941 10.346792 9.382455 103 H 1.319955 11.570317 9.180684 104 H 2.494283 14.654032 4.556299 105 H 3.347829 14.336959 3.010879 106 H 4.281730 14.821317 4.472141 107 H 6.989766 8.828690 2.809288 108 H 8.290129 9.088712 1.605491 109 H 6.588784 9.471077 1.173040 110 H 8.506649 13.632647 10.998769 111 H 9.343690 12.617051 12.219267 112 H 7.807513 13.446140 12.652027 113 H 6.169419 14.925394 11.223989 114 H 4.679039 15.411468 10.363821 115 H 5.804147 16.669778 10.988162 116 H 10.953329 16.339049 12.234355 117 H 12.407819 15.357859 11.846000 118 H 10.799323 14.584700 11.869200 119 H 12.083963 16.871965 2.270130 120 H 11.911008 15.087111 2.320161 121 H 13.441272 15.844878 2.845575 122 H 5.972402 14.582078 2.103181 123 H 7.716194 14.200935 2.009949 124 H 7.144538 15.863463 1.632223 125 H 11.617235 13.088141 1.300362 126 H 10.735972 13.021894 2.875884 127 H 10.458791 11.760790 1.638964 128 H 15.748368 15.725553 3.500829 129 H 16.464986 16.185521 5.076642 130 H 14.681296 16.060148 4.917466 131 H 13.948493 16.085895 9.511351 132 H 15.708830 16.453258 9.531303 133 H 14.877666 15.999976 11.052951 134 H 12.428768 9.524608 13.070941 135 H 13.701862 10.773004 13.171697 136 H 13.736834 9.560280 11.837366 137 H 17.074890 11.688171 10.833319 138 H 17.524917 10.081210 11.498298 139 H 15.848472 10.691079 11.674603 140 H 12.883345 4.952952 11.953702 141 H 12.980668 6.739347 12.042486 142 H 14.398986 5.755360 12.510236 143 H 13.756074 3.807577 2.989429 144 H 15.297768 4.553636 2.439033 145 H 13.781263 5.516746 2.459906 146 H 16.621159 11.186162 2.967580 147 H 15.375806 9.964421 2.547120 148 H 17.119227 9.551503 2.406566 149 H 12.642273 7.759019 2.985993 150 H 11.857084 8.736929 1.712225 151 H 12.383774 7.060728 1.340921 152 H 8.631292 2.490491 4.645316 153 H 9.683406 1.033397 4.753157 154 H 9.572291 1.948403 3.212480 155 H 13.192266 3.311200 9.605330 156 H 12.769574 1.572849 9.454413 157 H 12.532777 2.413154 11.020302 158 H 11.237654 7.969909 11.768048 159 H 10.460909 7.210762 13.208048 160 H 9.838938 8.767396 12.540155 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000122 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.176031 Norm of Displacement of Cartesian Coordinates: 0.244470 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 189 -18979.0125345 -0.0003865 0.000753 0.056413 Step 189 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.386499E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.752546E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.564133E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605395Ha -20.4229847Ha 1.49E-02 83.6m 1 Ef -18978.598575Ha -20.4161649Ha 1.16E-02 83.6m 2 Ef -18978.606586Ha -20.4241756Ha 2.55E-03 83.6m 3 Ef -18978.605863Ha -20.4234529Ha 1.23E-03 83.6m 4 Ef -18978.605756Ha -20.4233464Ha 8.50E-04 83.7m 5 Ef -18978.605717Ha -20.4233070Ha 5.79E-04 83.7m 6 Ef -18978.605715Ha -20.4233047Ha 9.10E-05 83.7m 7 Ef -18978.605734Ha -20.4233239Ha 4.04E-05 83.7m 8 Ef -18978.605739Ha -20.4233292Ha 1.96E-05 83.7m 9 Ef -18978.605741Ha -20.4233309Ha 1.11E-05 83.8m 10 Ef -18978.605742Ha -20.4233316Ha 6.39E-06 83.8m 11 Ef -18978.605742Ha -20.4233323Ha 2.60E-06 83.8m 12 Ef -18978.605743Ha -20.4233325Ha 1.25E-06 83.8m 13 Ef -18978.605743Ha -20.4233327Ha 7.64E-07 83.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16992Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.12091Ha -3.290eV 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 16.186027 20.219775 17.660161 0.000092 -0.004533 0.002629 df S 14.111238 21.608464 21.457053 -0.000477 0.001260 -0.001181 df Au 16.821805 20.870933 8.656877 0.000197 0.000278 -0.000098 df S 14.332967 21.167105 4.768040 -0.000447 -0.000179 0.000118 df Au 18.119966 24.129857 13.094586 -0.001351 0.000944 -0.000599 df Au 21.877571 26.402888 16.172185 0.000501 0.001096 0.001670 df Au 13.880612 25.532434 10.137009 -0.000965 0.002552 -0.000160 df Au 14.516952 15.434490 12.746622 0.002468 0.000747 0.001702 df Au 10.728945 17.637934 15.850649 -0.003329 -0.003912 0.002121 df Au 15.186970 10.946130 9.956022 -0.005251 -0.002941 0.000667 df Au 23.187685 22.206073 13.431558 -0.001118 -0.000673 0.000293 df Au 26.653051 19.765559 16.336975 -0.005203 0.001946 -0.000549 df Au 22.375116 26.491586 10.761773 0.000227 -0.002558 -0.000622 df Au 27.417469 19.576863 11.056703 0.006410 -0.002041 0.001557 df Au 13.544017 20.951623 12.911682 -0.000857 0.002740 -0.001942 df S 8.215575 15.378315 18.853236 -0.001316 0.000549 -0.000456 df S 31.109429 18.049383 8.920023 0.000112 -0.000107 -0.000064 df Au 23.704316 16.394006 13.200309 0.000124 0.001330 -0.002652 df Au 21.408080 19.237600 17.783446 -0.002164 -0.000334 -0.001216 df S 22.743426 21.342808 21.717301 0.000881 0.000201 -0.000024 df Au 22.053608 19.556512 8.939382 -0.000153 0.000153 0.000895 df S 23.758704 21.540264 5.141786 0.000051 0.000262 -0.000221 df Au 23.453366 11.936067 16.199570 0.004403 -0.002794 0.002584 df S 22.196993 30.483799 8.578943 0.000097 0.000209 0.000132 df S 21.124025 30.148918 18.634594 -0.000228 0.001111 -0.000650 df Au 19.599269 12.588452 12.740959 0.000614 -0.002103 -0.002457 df S 26.789525 11.003858 19.104722 0.000048 0.000453 -0.000861 df Au 24.200733 11.748022 10.772200 -0.005364 0.002771 -0.000299 df S 27.843939 9.783208 8.878280 -0.000171 0.000172 -0.000562 df S 30.924259 18.728439 17.741236 -0.000096 -0.000164 -0.000110 df Au 15.564064 10.578578 15.220902 0.004339 0.002870 0.000057 df S 12.200332 7.780295 16.517322 0.000201 0.000639 0.000250 df S 12.493290 8.767754 7.013446 0.000045 -0.000237 -0.000147 df S 13.449643 29.291807 7.612960 0.000284 -0.000445 -0.000077 df Au 17.775952 15.236445 17.179442 -0.000073 -0.000004 -0.001929 df S 17.206605 13.078962 21.207508 -0.000154 0.000453 -0.000215 df Au 18.280550 15.743291 8.637878 0.000267 -0.000082 0.000649 df S 19.491542 13.421358 4.845047 0.000283 0.000126 -0.000025 df Au 13.466305 25.423182 15.444576 0.000519 -0.002953 -0.000157 df Au 10.379444 17.837391 10.439305 0.004618 0.002789 0.000240 df S 7.003961 15.621286 8.323992 -0.000116 0.000072 -0.000708 df S 12.432214 29.652987 16.857754 -0.000506 0.000329 0.000079 df Au 10.229761 11.588794 17.677012 -0.000232 -0.000437 -0.000791 df Au 9.797320 12.266121 7.590041 -0.000108 0.000412 0.000186 df Au 16.772967 29.851642 17.788643 0.000509 -0.000360 -0.000099 df Au 17.820097 29.851242 8.169302 0.000003 0.000314 0.000296 df Au 28.799629 14.915517 18.556209 -0.000054 0.000403 -0.000361 df Au 29.404336 13.948154 8.811899 -0.000098 -0.000216 0.000307 df Au 20.126915 9.725635 7.254200 -0.000824 -0.000748 -0.000185 df S 20.831443 5.726138 9.077370 0.000415 0.000255 0.000256 df Au 20.486854 6.085796 13.478742 0.000121 0.000127 0.000111 df Au 19.253841 9.523920 19.462739 0.000346 -0.000094 0.000284 df S 20.339999 5.499419 17.876681 0.000303 -0.000304 0.000116 df Au 26.431301 24.104844 7.613212 0.000170 -0.000386 0.000235 df S 29.858421 26.210320 9.530285 -0.000207 0.000441 -0.000328 df Au 29.071932 26.222009 13.890207 0.000005 0.000070 -0.000122 df Au 25.666010 24.074172 19.761693 -0.000322 0.000464 0.000550 df S 29.027213 26.603699 18.302299 0.000114 -0.000405 -0.000432 df Au 10.610838 22.298654 6.929247 0.000088 0.000624 0.000136 df S 6.676377 23.576546 8.583252 -0.000160 -0.000432 0.000188 df Au 7.016621 23.552068 13.000765 -0.000022 0.000306 -0.000136 df Au 10.440376 22.738353 19.233876 0.000329 0.001774 -0.000119 df S 6.555766 23.893278 17.387935 -0.000429 -0.000747 -0.000356 df Au 18.836669 18.637754 13.206429 0.003191 -0.001083 0.001666 df C 6.364194 17.020882 5.217987 -0.000148 0.000305 0.000765 df C 13.872612 9.219290 3.859340 -0.000091 -0.000189 -0.000008 df C 9.589726 16.077227 21.969170 -0.000038 0.000185 0.000454 df C 13.018606 6.214812 19.506256 0.000067 0.000247 -0.000233 df C 4.297880 21.422682 18.293509 -0.000080 0.000063 0.000114 df C 6.452019 26.945142 7.776384 0.000378 -0.000202 0.000034 df C 13.854721 17.892555 3.726829 0.000142 0.000149 0.000205 df C 15.819124 24.471101 22.392397 0.000123 0.000102 -0.000213 df C 10.829061 29.599631 19.936271 0.000223 -0.000041 -0.000095 df C 21.431675 29.291399 21.986359 0.000171 -0.000254 -0.000080 df C 23.343806 30.150593 5.315100 0.000158 0.000054 0.000136 df C 13.179145 28.321343 4.286805 -0.000152 -0.000113 -0.000300 df C 21.173849 23.499440 3.922175 -0.000252 -0.000022 0.000068 df C 29.562362 29.557073 8.681366 -0.000054 -0.000402 0.000178 df C 28.173942 29.923926 18.843686 -0.000464 0.000948 -0.000107 df C 24.743999 19.208741 23.591379 -0.000021 -0.000643 -0.000008 df C 31.616227 20.153263 20.827289 -0.001017 0.000477 -0.000295 df C 25.563495 11.037662 22.350066 -0.002038 -0.001152 -0.000755 df C 27.116146 8.944592 5.592801 0.000106 0.000242 0.000333 df C 30.943546 19.123006 5.621646 -0.000120 0.000350 0.000172 df C 22.637850 14.598239 3.990157 0.000186 -0.000155 -0.000097 df C 18.073029 3.833871 8.150087 -0.000183 -0.000230 -0.000041 df C 23.602621 4.777966 18.782428 -0.000392 0.000036 -0.000195 df C 19.432807 14.775635 23.240028 0.000150 -0.000680 0.000626 df H 5.316765 15.630863 4.089100 0.000198 -0.000078 -0.000135 df H 8.105136 17.559236 4.239084 -0.000142 -0.000148 -0.000169 df H 5.199839 18.705006 5.537125 0.000066 -0.000093 -0.000024 df H 12.461949 8.616586 2.462736 0.000000 0.000036 -0.000022 df H 15.561672 8.021810 3.733919 0.000038 0.000057 0.000047 df H 14.407572 11.191347 3.530404 -0.000019 0.000050 -0.000017 df H 11.656335 15.970852 21.918523 0.000006 0.000009 0.000015 df H 8.833300 14.696350 23.318828 0.000025 -0.000081 -0.000106 df H 8.997200 17.993717 22.496898 -0.000064 -0.000161 -0.000061 df H 14.390600 4.723370 19.069882 -0.000074 -0.000058 -0.000027 df H 11.283781 5.375105 20.274543 0.000026 -0.000047 0.000080 df H 13.836944 7.536795 20.870074 -0.000122 -0.000125 -0.000010 df H 4.064057 21.520683 20.351370 0.000006 0.000097 -0.000011 df H 4.963733 19.543250 17.740060 -0.000021 0.000032 0.000024 df H 2.496428 21.852439 17.361620 0.000025 -0.000002 -0.000017 df H 4.713026 27.682433 8.633784 -0.000040 0.000149 0.000006 df H 6.324133 27.091029 5.711450 -0.000108 0.000036 -0.000009 df H 8.090175 28.001744 8.473994 -0.000037 0.000007 -0.000019 df H 13.211797 16.689219 5.286298 -0.000053 0.000030 -0.000043 df H 15.670133 17.188659 3.013757 -0.000020 0.000027 -0.000042 df H 12.454899 17.908056 2.196273 0.000036 -0.000014 -0.000034 df H 16.087200 25.767026 20.793352 0.000020 0.000008 0.000066 df H 17.666232 23.840201 23.097310 -0.000023 -0.000040 0.000078 df H 14.761973 25.402480 23.914743 -0.000013 -0.000060 0.000005 df H 11.657700 28.198647 21.212539 -0.000036 -0.000013 0.000021 df H 8.841761 29.120844 19.588363 -0.000059 0.000009 0.000039 df H 10.972534 31.496003 20.764809 0.000014 0.000002 0.000090 df H 20.696113 30.864748 23.121051 0.000043 0.000013 0.000085 df H 23.447405 29.015063 22.386883 -0.000060 -0.000001 0.000081 df H 20.409401 27.549749 22.427860 -0.000085 -0.000010 0.000037 df H 22.843010 31.881844 4.289217 -0.000022 -0.000044 -0.000025 df H 22.506183 28.510304 4.381463 0.000012 -0.000061 -0.000053 df H 25.402140 29.931478 5.376085 -0.000007 -0.000022 0.000042 df H 11.261774 27.587146 3.999036 0.000056 0.000061 0.000099 df H 14.552968 26.851831 3.805118 0.000040 0.000149 0.000030 df H 13.485117 30.002013 3.111285 0.000034 0.000033 0.000125 df H 21.954646 24.732930 2.449159 -0.000028 -0.000067 -0.000026 df H 20.286353 24.614200 5.425680 0.000069 0.000039 0.000003 df H 19.763670 22.226903 3.091480 0.000066 -0.000041 -0.000067 df H 29.764581 29.707786 6.622616 0.000058 0.000050 -0.000107 df H 31.118116 30.573733 9.601664 0.000038 0.000015 -0.000123 df H 27.747236 30.339825 9.298059 -0.000016 0.000029 -0.000131 df H 26.354816 30.391378 17.973883 0.000026 -0.000142 -0.000057 df H 29.682182 31.087166 18.023645 0.000071 -0.000072 0.000006 df H 28.100298 30.229075 20.892966 0.000117 -0.000001 -0.000083 df H 23.487972 17.986215 24.697571 0.000033 0.000294 0.000233 df H 25.885291 20.351815 24.891589 -0.000189 0.000141 0.000111 df H 25.965174 18.060853 22.369027 0.000281 0.000352 -0.000055 df H 32.269984 22.087632 20.472825 0.000337 -0.000270 0.000034 df H 33.128074 19.050432 21.722859 0.000021 -0.000146 0.000194 df H 29.957885 20.197199 22.059615 0.000490 -0.000446 0.000057 df H 24.314798 9.399345 22.582443 0.000611 -0.000121 -0.000093 df H 24.523821 12.776916 22.751151 0.000613 0.000214 0.000384 df H 27.184936 10.893508 23.640602 0.000437 0.000720 0.000508 df H 25.990359 7.204680 5.643566 0.000045 -0.000094 -0.000016 df H 28.907810 8.606982 4.605343 -0.000025 -0.000119 0.000010 df H 26.047334 10.434524 4.640168 -0.000066 -0.000000 -0.000002 df H 31.412854 21.142530 5.603588 0.000142 -0.000083 0.000015 df H 29.063162 18.829953 4.807902 0.000017 -0.000148 -0.000096 df H 32.357906 18.055347 4.541319 -0.000077 -0.000146 -0.000113 df H 23.895160 14.661029 5.635640 -0.000102 0.000164 0.000056 df H 22.410019 16.514396 3.233750 -0.000010 0.000038 0.000036 df H 23.405009 13.349069 2.523107 -0.000067 0.000153 -0.000095 df H 16.305662 4.706439 8.782829 0.000085 -0.000013 0.000020 df H 18.296408 1.954845 8.998829 0.000183 0.000006 -0.000036 df H 18.092533 3.675355 6.082403 0.000079 0.000037 0.000036 df H 24.914664 6.257030 18.169771 0.000172 0.000150 0.000042 df H 24.103635 2.973781 17.891876 -0.000049 0.000091 -0.000010 df H 23.658964 4.571475 20.845510 0.000086 -0.000053 0.000011 df H 21.215286 15.090018 22.245919 -0.000277 0.000362 -0.000082 df H 19.735391 13.682778 24.975931 -0.000062 0.000135 -0.000384 df H 18.565442 16.610588 23.675295 0.000018 0.000177 -0.000047 df binding energy -20.8303215Ha -566.82213eV -13071.485kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1894606Ha Electrostatic = 5.1155334Ha Exchange-correlation = 7.3446722Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4069887Ha ===================== Total DFT-D energy = -18979.0127316Ha Total Energy Binding E Time Iter Ef -18979.012732Ha -20.8303215Ha 83.9m 15 Df binding energy extrapolated to T=0K -20.8303215 Ha -566.82213 eV Evaluating last optimization step: Predicted energy change = -0.000122 Ha Actual energy change = -0.000197 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.565277 10.699844 9.345355 2 S 7.467346 11.434707 11.354584 3 Au 8.901716 11.044422 4.581022 4 S 7.584679 11.201150 2.523138 5 Au 9.588673 12.768970 6.929356 6 Au 11.577112 13.971806 8.557952 7 Au 7.345304 13.511182 5.364274 8 Au 7.682040 8.167580 6.745222 9 Au 5.677513 9.333593 8.387802 10 Au 8.036598 5.792442 5.268500 11 Au 12.270395 11.750948 7.107675 12 Au 14.104187 10.459484 8.645155 13 Au 11.840402 14.018744 5.694885 14 Au 14.508700 10.359630 5.850955 15 Au 7.167185 11.087122 6.832568 16 S 4.347495 8.137854 9.976703 17 S 16.462401 9.551322 4.720273 18 Au 12.543784 8.675334 6.985303 19 Au 11.328668 10.180100 9.410594 20 S 12.035303 11.294128 11.492301 21 Au 11.670267 10.348860 4.730517 22 S 12.572565 11.398617 2.720916 23 Au 12.410987 6.316295 8.572443 24 S 11.746143 16.131332 4.539781 25 S 11.178352 15.954120 9.861002 26 Au 10.371487 6.661522 6.742225 27 S 14.176406 5.822991 10.109783 28 Au 12.806477 6.216785 5.700403 29 S 14.734378 5.177050 4.698183 30 S 16.364413 9.910663 9.388258 31 Au 8.236148 5.597943 8.054554 32 S 6.456138 4.117155 8.740590 33 S 6.611164 4.639695 3.711356 34 S 7.117244 15.500557 4.028605 35 Au 9.406629 8.062779 9.090969 36 S 9.105343 6.921088 11.222530 37 Au 9.673650 8.330991 4.570968 38 S 10.314480 7.102277 2.563889 39 Au 7.126062 13.453369 8.172917 40 Au 5.492565 9.439141 5.524243 41 S 3.706337 8.266428 4.404867 42 S 6.578845 15.691685 8.920739 43 Au 5.413356 6.132526 9.354272 44 Au 5.184518 6.490952 4.016477 45 Au 8.875872 15.796809 9.413345 46 Au 9.429989 15.796597 4.323009 47 Au 15.240107 7.892952 9.819523 48 Au 15.560105 7.381045 4.663056 49 Au 10.650705 5.146584 3.838758 50 S 11.023525 3.030141 4.803538 51 Au 10.841176 3.220464 7.132643 52 Au 10.188694 5.039841 10.299238 53 S 10.763464 2.910167 9.459932 54 Au 13.986842 12.755734 4.028738 55 S 15.800396 13.869904 5.043210 56 Au 15.384204 13.876089 7.350381 57 Au 13.581868 12.739503 10.457437 58 S 15.360540 14.078071 9.685159 59 Au 5.615013 11.799939 3.666800 60 S 3.532986 12.476171 4.542061 61 Au 3.713036 12.463218 6.879708 62 Au 5.524809 12.032618 10.178129 63 S 3.469162 12.643778 9.201299 64 Au 9.967936 9.862675 6.988541 65 C 3.367787 9.007063 2.761240 66 C 7.341070 4.878638 2.042275 67 C 5.074665 8.507702 11.625584 68 C 6.889150 3.288737 10.322266 69 C 2.274340 11.336395 9.680508 70 C 3.414261 14.258755 4.115085 71 C 7.331603 9.468332 1.972153 72 C 8.371120 12.949549 11.849546 73 C 5.730492 15.663450 10.549820 74 C 11.341154 15.500341 11.634680 75 C 12.353010 15.955007 2.812630 76 C 6.974103 14.987009 2.268479 77 C 11.204718 12.435368 2.075526 78 C 15.643728 15.640930 4.593981 79 C 14.909008 15.835060 9.971649 80 C 13.093960 10.164828 12.484020 81 C 16.730587 10.664647 11.021327 82 C 13.527619 5.840879 11.827145 83 C 14.349247 4.733274 2.959583 84 C 16.374619 10.119459 2.974847 85 C 11.979434 7.725056 2.111500 86 C 9.563835 2.028797 4.312840 87 C 12.489969 2.528391 9.939233 88 C 10.283399 7.818929 12.298093 89 H 2.813511 8.271497 2.163858 90 H 4.289053 9.291947 2.243227 91 H 2.751636 9.898263 2.930120 92 H 6.594580 4.559701 1.303224 93 H 8.234882 4.244959 1.975905 94 H 7.624159 5.922206 1.868210 95 H 6.168267 8.451411 11.598783 96 H 4.674381 7.776974 12.339792 97 H 4.761113 9.521865 11.904846 98 H 7.615177 2.499500 10.091347 99 H 5.971120 2.844383 10.728826 100 H 7.322195 3.988300 11.043968 101 H 2.150606 11.388255 10.769481 102 H 2.626694 10.341842 9.387635 103 H 1.321053 11.563813 9.187373 104 H 2.494026 14.648912 4.568802 105 H 3.346587 14.335955 3.022369 106 H 4.281136 14.817885 4.484245 107 H 6.991382 8.831555 2.797388 108 H 8.292277 9.095847 1.594812 109 H 6.590849 9.476535 1.162217 110 H 8.512979 13.635323 11.003368 111 H 9.348567 12.615691 12.222570 112 H 7.811700 13.442413 12.655137 113 H 6.168989 14.922081 11.225192 114 H 4.678858 15.410087 10.365715 115 H 5.806415 16.666967 10.988264 116 H 10.951911 16.332921 12.235133 117 H 12.407832 15.354110 11.846628 118 H 10.800190 14.578699 11.868312 119 H 12.088000 16.871145 2.269756 120 H 11.909759 15.087003 2.318570 121 H 13.442233 15.839056 2.844902 122 H 5.959474 14.598489 2.116199 123 H 7.701099 14.209377 2.013582 124 H 7.136016 15.876382 1.646421 125 H 11.617899 13.088103 1.296039 126 H 10.735076 13.025274 2.871146 127 H 10.458484 11.761971 1.635941 128 H 15.750738 15.720684 3.504538 129 H 16.466998 16.178923 5.080982 130 H 14.683205 16.055144 4.920321 131 H 13.946368 16.082425 9.511369 132 H 15.707135 16.450620 9.537702 133 H 14.870037 15.996538 11.056081 134 H 12.429300 9.517895 13.069392 135 H 13.697906 10.769717 13.172062 136 H 13.740178 9.557392 11.837179 137 H 17.076540 11.688271 10.833753 138 H 17.530622 10.081054 11.495242 139 H 15.853030 10.687898 11.673445 140 H 12.866837 4.973919 11.950114 141 H 12.977447 6.761253 12.039391 142 H 14.385648 5.764596 12.510068 143 H 13.753506 3.812552 2.986447 144 H 15.297354 4.554619 2.437043 145 H 13.783656 5.521712 2.455471 146 H 16.622966 11.188145 2.965291 147 H 15.379563 9.964382 2.544232 148 H 17.123067 9.554478 2.403162 149 H 12.644774 7.758282 2.982252 150 H 11.858871 8.739042 1.711227 151 H 12.385397 7.064023 1.335171 152 H 8.628585 2.490540 4.647673 153 H 9.682042 1.034460 4.761975 154 H 9.574156 1.944914 3.218669 155 H 13.184273 3.311077 9.615029 156 H 12.755094 1.573657 9.467973 157 H 12.519785 2.419121 11.030969 158 H 11.226646 7.985294 11.772033 159 H 10.443519 7.240614 13.216694 160 H 9.824409 8.789945 12.528427 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000190 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.251264 Norm of Displacement of Cartesian Coordinates: 0.311335 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 190 -18979.0127316 -0.0001971 0.000903 0.052991 Step 190 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.197052E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.903210E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.529914E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605135Ha -20.4227245Ha 1.49E-02 84.0m 1 Ef -18978.598547Ha -20.4161370Ha 1.16E-02 84.0m 2 Ef -18978.606558Ha -20.4241481Ha 2.56E-03 84.0m 3 Ef -18978.605834Ha -20.4234241Ha 1.24E-03 84.1m 4 Ef -18978.605724Ha -20.4233138Ha 8.40E-04 84.1m 5 Ef -18978.605685Ha -20.4232746Ha 5.62E-04 84.1m 6 Ef -18978.605685Ha -20.4232747Ha 9.11E-05 84.1m 7 Ef -18978.605704Ha -20.4232936Ha 4.06E-05 84.1m 8 Ef -18978.605709Ha -20.4232989Ha 1.98E-05 84.2m 9 Ef -18978.605711Ha -20.4233006Ha 1.13E-05 84.2m 10 Ef -18978.605711Ha -20.4233014Ha 6.43E-06 84.2m 11 Ef -18978.605712Ha -20.4233020Ha 2.62E-06 84.2m 12 Ef -18978.605712Ha -20.4233023Ha 1.25E-06 84.2m 13 Ef -18978.605713Ha -20.4233025Ha 7.55E-07 84.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16988Ha -4.623eV Energy of Lowest Unoccupied Molecular Orbital: -0.12101Ha -3.293eV 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 16.218156 20.235145 17.656324 0.000583 -0.005283 0.002762 df S 14.140217 21.625500 21.448407 -0.000097 0.001478 -0.001422 df Au 16.812685 20.866170 8.638314 0.000147 0.000346 -0.000438 df S 14.332137 21.171390 4.744862 -0.000247 -0.000261 -0.000180 df Au 18.113554 24.115767 13.094794 -0.001689 0.000801 -0.000643 df Au 21.873018 26.399028 16.166885 0.000481 0.001136 0.001665 df Au 13.882824 25.520202 10.134914 -0.000916 0.002586 -0.000294 df Au 14.516629 15.431010 12.735996 0.002540 0.000953 0.001608 df Au 10.735510 17.639275 15.839811 -0.002844 -0.003509 0.001488 df Au 15.191767 10.941608 9.952453 -0.005103 -0.002812 0.000550 df Au 23.189778 22.200610 13.426689 -0.001103 -0.000809 0.000648 df Au 26.665617 19.758339 16.322113 -0.005247 0.001666 -0.000869 df Au 22.363826 26.481265 10.754327 0.000149 -0.002574 -0.000681 df Au 27.419470 19.569124 11.043401 0.007017 -0.002256 0.001149 df Au 13.542904 20.944029 12.912095 -0.001205 0.002543 -0.001500 df S 8.232164 15.388090 18.861381 -0.001257 0.000478 -0.000120 df S 31.114998 18.056609 8.919193 -0.000425 -0.000053 0.000209 df Au 23.699710 16.393874 13.197098 0.000051 0.001291 -0.002531 df Au 21.428787 19.229339 17.757944 -0.001950 -0.000041 -0.001923 df S 22.736625 21.336980 21.711628 0.000949 0.000544 0.000298 df Au 22.047785 19.555156 8.928088 0.000175 0.000317 0.000412 df S 23.754445 21.542491 5.140688 -0.000087 0.000250 0.000137 df Au 23.452794 11.928728 16.192818 0.004367 -0.002946 0.002662 df S 22.192390 30.474413 8.572899 0.000079 0.000080 0.000165 df S 21.120581 30.144370 18.634432 -0.000085 0.001179 -0.000451 df Au 19.595543 12.596873 12.744228 0.000484 -0.002430 -0.002457 df S 26.789989 11.007979 19.096944 0.000268 0.000461 -0.000933 df Au 24.191227 11.745891 10.770161 -0.005393 0.002662 -0.000172 df S 27.838308 9.797393 8.873120 -0.000290 0.000319 -0.000599 df S 30.926618 18.727256 17.755375 -0.000570 -0.000503 -0.000033 df Au 15.571474 10.581170 15.223496 0.004834 0.002992 0.000258 df S 12.202469 7.786147 16.516955 0.000191 0.000593 0.000170 df S 12.502888 8.743734 7.016798 0.000174 -0.000603 -0.000193 df S 13.440271 29.292785 7.642163 0.000257 -0.000729 0.000212 df Au 17.752554 15.246217 17.189887 -0.000412 0.000151 -0.001243 df S 17.199092 13.094728 21.219597 0.000044 0.000214 -0.000375 df Au 18.269547 15.736382 8.626725 0.000028 -0.000307 0.000534 df S 19.496916 13.425981 4.836147 0.000397 0.000681 0.000026 df Au 13.459102 25.415434 15.442874 0.000447 -0.002901 -0.000195 df Au 10.380719 17.835490 10.428386 0.005015 0.003218 0.000480 df S 7.011702 15.607218 8.295945 -0.000830 -0.000103 -0.000984 df S 12.425832 29.642769 16.855405 -0.000668 0.000121 0.000174 df Au 10.242578 11.600395 17.679750 -0.000225 -0.000187 -0.000725 df Au 9.805342 12.247486 7.578031 -0.000211 0.000516 0.000093 df Au 16.767908 29.845043 17.786761 0.000473 -0.000346 -0.000134 df Au 17.814084 29.851709 8.170896 0.000040 0.000348 0.000154 df Au 28.803108 14.918158 18.556144 0.000081 0.000921 -0.000259 df Au 29.404899 13.959404 8.808837 -0.000036 -0.000005 0.000347 df Au 20.127391 9.727589 7.250026 -0.000749 -0.001017 0.000005 df S 20.823573 5.731699 9.083922 0.000391 0.000388 0.000326 df Au 20.472871 6.094199 13.484142 0.000169 0.000111 -0.000120 df Au 19.240967 9.545433 19.460708 0.000108 0.000184 -0.000078 df S 20.315744 5.513178 17.884460 0.000306 -0.000339 0.000387 df Au 26.431268 24.103417 7.609435 0.000357 -0.000265 0.000107 df S 29.856893 26.200429 9.532617 -0.000401 0.000156 -0.000552 df Au 29.080670 26.212128 13.896534 0.000136 0.000168 -0.000154 df Au 25.661103 24.064519 19.758936 -0.000570 0.000330 0.000684 df S 29.032667 26.589275 18.311769 0.000288 -0.000511 -0.000068 df Au 10.614573 22.296112 6.925271 0.000009 0.000671 0.000264 df S 6.687646 23.566118 8.606351 -0.000188 -0.000516 0.000328 df Au 7.031941 23.537464 13.023739 -0.000021 0.000294 0.000021 df Au 10.448527 22.740438 19.248138 -0.000093 0.001800 -0.000232 df S 6.558575 23.880788 17.408345 -0.000269 -0.000751 -0.000511 df Au 18.829102 18.632642 13.194539 0.002946 -0.000951 0.001888 df C 6.394651 17.006582 5.186642 0.000040 -0.000171 0.000904 df C 13.884339 9.185416 3.862049 0.000012 -0.000116 0.000005 df C 9.620535 16.091734 21.968372 -0.000096 0.000085 0.000281 df C 13.015896 6.219095 19.506490 0.000045 0.000280 -0.000281 df C 4.306395 21.402902 18.309357 -0.000108 0.000037 0.000106 df C 6.454579 26.937623 7.810959 0.000325 -0.000105 -0.000004 df C 13.856781 17.898143 3.698133 0.000189 0.000103 0.000251 df C 15.842246 24.487399 22.392581 0.000195 0.000076 -0.000212 df C 10.821072 29.594773 19.932637 0.000212 -0.000032 -0.000119 df C 21.429075 29.287735 21.986147 0.000170 -0.000204 -0.000044 df C 23.337134 30.144440 5.308061 0.000158 0.000075 0.000045 df C 13.150042 28.341714 4.311984 -0.000248 0.000029 -0.000148 df C 21.173199 23.503118 3.915809 -0.000252 0.000050 0.000014 df C 29.560447 29.548551 8.687914 0.000057 -0.000453 0.000193 df C 28.178201 29.909838 18.853085 -0.000347 0.001040 -0.000121 df C 24.739176 19.201265 23.582275 0.000200 -0.000861 -0.000170 df C 31.602271 20.143295 20.848952 -0.000569 -0.000467 -0.000255 df C 25.551894 11.055634 22.336678 -0.002108 -0.000272 -0.001006 df C 27.111750 8.957751 5.588000 -0.000037 0.000051 0.000413 df C 30.955971 19.130267 5.620742 -0.000151 0.000276 0.000225 df C 22.644563 14.598891 3.983145 0.000113 -0.000126 -0.000118 df C 18.065707 3.839270 8.154643 -0.000231 -0.000232 0.000005 df C 23.572835 4.785381 18.802017 -0.000441 0.000253 -0.000465 df C 19.423272 14.809436 23.239292 -0.000140 -0.000143 0.000463 df H 5.344962 15.622585 4.052536 0.000129 -0.000040 -0.000131 df H 8.142011 17.539494 4.215752 -0.000110 0.000024 -0.000201 df H 5.237027 18.697529 5.498942 0.000065 0.000084 -0.000062 df H 12.474392 8.577265 2.466887 -0.000017 -0.000029 -0.000018 df H 15.573719 7.988191 3.740459 0.000001 0.000062 0.000015 df H 14.418224 11.156694 3.527746 -0.000041 0.000016 0.000010 df H 11.686846 15.984894 21.908015 -0.000008 0.000021 -0.000011 df H 8.870353 14.713430 23.324182 0.000016 -0.000055 -0.000120 df H 9.031302 18.009377 22.496343 -0.000065 -0.000142 -0.000036 df H 14.380022 4.720101 19.070336 -0.000062 -0.000088 -0.000020 df H 11.278140 5.388280 20.278552 -0.000009 -0.000079 0.000138 df H 13.842689 7.537938 20.868558 -0.000083 -0.000106 0.000028 df H 4.071939 21.496764 20.367388 0.000014 0.000085 0.000013 df H 4.977262 19.526189 17.752605 -0.000010 -0.000006 0.000005 df H 2.504294 21.830365 17.377551 0.000007 0.000015 -0.000027 df H 4.715145 27.667151 8.673800 -0.000010 0.000124 0.000021 df H 6.322890 27.091053 5.746849 -0.000110 0.000062 0.000010 df H 8.091344 27.995521 8.510164 -0.000008 0.000027 -0.000006 df H 13.214692 16.691286 5.255022 -0.000085 0.000052 -0.000081 df H 15.672760 17.197472 2.983299 -0.000021 0.000035 -0.000066 df H 12.457006 17.915418 2.167466 0.000019 -0.000005 -0.000034 df H 16.108351 25.787630 20.796407 -0.000029 -0.000030 0.000021 df H 17.689061 23.855616 23.097491 -0.000052 -0.000073 0.000181 df H 14.784886 25.413681 23.918023 0.000062 -0.000063 0.000086 df H 11.647148 28.194477 21.211477 -0.000031 -0.000033 0.000028 df H 8.833372 29.118259 19.584163 -0.000053 0.000028 0.000033 df H 10.966401 31.492463 20.757578 0.000006 -0.000004 0.000040 df H 20.689358 30.859736 23.119968 0.000028 0.000019 0.000067 df H 23.445508 29.016541 22.386583 -0.000034 -0.000001 0.000054 df H 20.410864 27.543679 22.427838 -0.000120 -0.000045 0.000058 df H 22.844238 31.880603 4.286592 -0.000047 -0.000055 -0.000037 df H 22.490707 28.510781 4.371222 0.000038 0.000012 0.000023 df H 25.394245 29.913450 5.367778 -0.000014 -0.000062 0.000051 df H 11.228816 27.615999 4.028956 0.000069 0.000025 0.000081 df H 14.515870 26.868598 3.816863 0.000083 0.000068 0.000024 df H 13.457902 30.025864 3.141696 0.000084 0.000008 0.000056 df H 21.957928 24.731461 2.440640 -0.000002 -0.000097 -0.000027 df H 20.285727 24.622175 5.416244 0.000040 0.000051 0.000015 df H 19.762205 22.230240 3.087134 0.000071 -0.000064 -0.000030 df H 29.759912 29.702752 6.629093 -0.000007 0.000095 -0.000118 df H 31.115986 30.565152 9.608616 0.000024 0.000037 -0.000106 df H 27.744993 30.329762 9.306090 -0.000049 0.000042 -0.000149 df H 26.362390 30.378241 17.976935 0.000006 -0.000138 -0.000001 df H 29.689857 31.074397 18.041480 0.000036 -0.000074 -0.000028 df H 28.093746 30.211162 20.902398 0.000020 -0.000040 -0.000116 df H 23.482988 17.979750 24.689228 -0.000009 0.000333 0.000200 df H 25.882211 20.342773 24.882321 -0.000238 0.000173 0.000131 df H 25.956912 18.053514 22.357222 0.000141 0.000416 -0.000010 df H 32.244017 22.084361 20.503748 0.000147 0.000020 0.000088 df H 33.117167 19.046813 21.746358 0.000074 -0.000050 0.000157 df H 29.937989 20.181840 22.074807 0.000220 -0.000079 0.000139 df H 24.275305 9.437105 22.561114 0.000726 -0.000302 0.000054 df H 24.540986 12.810454 22.741931 0.000468 0.000151 0.000412 df H 27.166514 10.868845 23.630078 0.000484 0.000323 0.000300 df H 25.978943 7.222765 5.638879 0.000097 -0.000029 0.000018 df H 28.903880 8.612882 4.603858 -0.000033 -0.000071 -0.000000 df H 26.052536 10.452349 4.631900 0.000013 0.000080 -0.000036 df H 31.421019 21.150864 5.603806 0.000130 -0.000059 0.000005 df H 29.078328 18.833750 4.802469 0.000087 -0.000143 -0.000053 df H 32.374907 18.065514 4.543585 -0.000096 -0.000139 -0.000135 df H 23.903764 14.653734 5.627520 -0.000059 0.000091 0.000056 df H 22.420773 16.517362 3.231626 -0.000026 0.000033 0.000028 df H 23.406956 13.351170 2.512143 -0.000045 0.000104 -0.000124 df H 16.297385 4.714426 8.781421 0.000063 0.000006 0.000041 df H 18.286082 1.961830 9.007583 0.000175 0.000015 -0.000089 df H 18.090713 3.675122 6.087359 0.000089 0.000008 0.000018 df H 24.890375 6.257952 18.187426 0.000008 0.000060 0.000175 df H 24.071682 2.974750 17.923067 -0.000023 -0.000009 0.000079 df H 23.623064 4.589072 20.866541 0.000125 -0.000080 0.000070 df H 21.208563 15.110364 22.245301 -0.000118 0.000292 -0.000146 df H 19.721798 13.735770 24.989038 0.000007 0.000018 -0.000090 df H 18.557651 16.649815 23.652865 0.000068 0.000061 -0.000020 df binding energy -20.8306129Ha -566.83006eV -13071.668kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2319094Ha Electrostatic = 5.1565260Ha Exchange-correlation = 7.3461586Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4073104Ha ===================== Total DFT-D energy = -18979.0130230Ha Total Energy Binding E Time Iter Ef -18979.013023Ha -20.8306129Ha 84.4m 15 Df binding energy extrapolated to T=0K -20.8306129 Ha -566.83006 eV Evaluating last optimization step: Predicted energy change = -0.000190 Ha Actual energy change = -0.000291 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.582278 10.707978 9.343324 2 S 7.482681 11.443722 11.350008 3 Au 8.896890 11.041902 4.571199 4 S 7.584240 11.203417 2.510873 5 Au 9.585280 12.761514 6.929466 6 Au 11.574703 13.969764 8.555147 7 Au 7.346474 13.504709 5.363165 8 Au 7.681869 8.165739 6.739599 9 Au 5.680987 9.334302 8.382067 10 Au 8.039137 5.790050 5.266612 11 Au 12.271502 11.748057 7.105098 12 Au 14.110837 10.455663 8.637290 13 Au 11.834427 14.013282 5.690945 14 Au 14.509759 10.355534 5.843916 15 Au 7.166596 11.083103 6.832786 16 S 4.356274 8.143027 9.981013 17 S 16.465348 9.555146 4.719834 18 Au 12.541346 8.675265 6.983604 19 Au 11.339626 10.175728 9.397099 20 S 12.031704 11.291044 11.489299 21 Au 11.667185 10.348143 4.724541 22 S 12.570311 11.399795 2.720335 23 Au 12.410684 6.312411 8.568870 24 S 11.743707 16.126365 4.536583 25 S 11.176530 15.951714 9.860917 26 Au 10.369515 6.665978 6.743955 27 S 14.176652 5.825172 10.105668 28 Au 12.801446 6.215658 5.699324 29 S 14.731398 5.184557 4.695453 30 S 16.365661 9.910037 9.395740 31 Au 8.240069 5.599314 8.055927 32 S 6.457269 4.120251 8.740396 33 S 6.616244 4.626985 3.713129 34 S 7.112285 15.501074 4.044059 35 Au 9.394247 8.067950 9.096496 36 S 9.101367 6.929431 11.228927 37 Au 9.667828 8.327335 4.565066 38 S 10.317324 7.104723 2.559179 39 Au 7.122250 13.449269 8.172017 40 Au 5.493240 9.438135 5.518464 41 S 3.710433 8.258984 4.390025 42 S 6.575467 15.686278 8.919496 43 Au 5.420139 6.138665 9.355721 44 Au 5.188764 6.481091 4.010122 45 Au 8.873195 15.793317 9.412349 46 Au 9.426807 15.796844 4.323852 47 Au 15.241949 7.894349 9.819489 48 Au 15.560403 7.386998 4.661436 49 Au 10.650957 5.147618 3.836549 50 S 11.019360 3.033084 4.807005 51 Au 10.833777 3.224911 7.135501 52 Au 10.181881 5.051226 10.298163 53 S 10.750629 2.917448 9.464049 54 Au 13.986824 12.754979 4.026739 55 S 15.799587 13.864670 5.044444 56 Au 15.388828 13.870861 7.353729 57 Au 13.579271 12.734395 10.455979 58 S 15.363426 14.070439 9.690171 59 Au 5.616990 11.798594 3.664695 60 S 3.538950 12.470653 4.554285 61 Au 3.721143 12.455489 6.891866 62 Au 5.529122 12.033722 10.185676 63 S 3.470649 12.637169 9.212099 64 Au 9.963932 9.859969 6.982249 65 C 3.383904 8.999496 2.744653 66 C 7.347276 4.860713 2.043709 67 C 5.090968 8.515379 11.625162 68 C 6.887715 3.291003 10.322390 69 C 2.278846 11.325928 9.688895 70 C 3.415616 14.254776 4.133382 71 C 7.332693 9.471289 1.956968 72 C 8.383355 12.958173 11.849643 73 C 5.726265 15.660880 10.547898 74 C 11.339778 15.498402 11.634568 75 C 12.349479 15.951750 2.808905 76 C 6.958702 14.997789 2.281804 77 C 11.204374 12.437315 2.072157 78 C 15.642715 15.636420 4.597446 79 C 14.911262 15.827605 9.976623 80 C 13.091408 10.160872 12.479203 81 C 16.723202 10.659373 11.032790 82 C 13.521480 5.850389 11.820061 83 C 14.346920 4.740238 2.957042 84 C 16.381195 10.123302 2.974369 85 C 11.982986 7.725401 2.107789 86 C 9.559960 2.031654 4.315251 87 C 12.474207 2.532315 9.949599 88 C 10.278353 7.836816 12.297704 89 H 2.828432 8.267116 2.144510 90 H 4.308567 9.281501 2.230880 91 H 2.771315 9.894306 2.909915 92 H 6.601164 4.538893 1.305420 93 H 8.241257 4.227169 1.979366 94 H 7.629795 5.903868 1.866803 95 H 6.184413 8.458842 11.593222 96 H 4.693989 7.786012 12.342625 97 H 4.779159 9.530152 11.904552 98 H 7.609580 2.497770 10.091587 99 H 5.968135 2.851355 10.730948 100 H 7.325235 3.988905 11.043165 101 H 2.154777 11.375598 10.777958 102 H 2.633854 10.332814 9.394274 103 H 1.325215 11.552132 9.195804 104 H 2.495147 14.640826 4.589977 105 H 3.345929 14.335968 3.041101 106 H 4.281755 14.814592 4.503385 107 H 6.992914 8.832648 2.780838 108 H 8.293668 9.100510 1.578694 109 H 6.591964 9.480431 1.146974 110 H 8.524172 13.646226 11.004985 111 H 9.360648 12.623849 12.222666 112 H 7.823825 13.448341 12.656873 113 H 6.163405 14.919875 11.224630 114 H 4.674419 15.408719 10.363493 115 H 5.803170 16.665094 10.984437 116 H 10.948337 16.330269 12.234560 117 H 12.406829 15.354892 11.846470 118 H 10.800964 14.575487 11.868301 119 H 12.088650 16.870488 2.268367 120 H 11.901570 15.087256 2.313151 121 H 13.438055 15.829516 2.840506 122 H 5.942033 14.613757 2.132031 123 H 7.681467 14.218250 2.019797 124 H 7.121615 15.889003 1.662514 125 H 11.619635 13.087326 1.291531 126 H 10.734744 13.029494 2.866153 127 H 10.457709 11.763736 1.633641 128 H 15.748267 15.718019 3.507965 129 H 16.465871 16.174382 5.084661 130 H 14.682018 16.049819 4.924571 131 H 13.950376 16.075473 9.512985 132 H 15.711196 16.443863 9.547140 133 H 14.866570 15.987059 11.061073 134 H 12.426662 9.514474 13.064977 135 H 13.696276 10.764932 13.167157 136 H 13.735806 9.553508 11.830932 137 H 17.062799 11.686541 10.850116 138 H 17.524850 10.079140 11.507677 139 H 15.842502 10.679770 11.681485 140 H 12.845938 4.993901 11.938828 141 H 12.986530 6.779000 12.034512 142 H 14.375900 5.751545 12.504499 143 H 13.747465 3.822123 2.983966 144 H 15.295274 4.557741 2.436257 145 H 13.786408 5.531145 2.451096 146 H 16.627287 11.192555 2.965406 147 H 15.387588 9.966392 2.541357 148 H 17.132063 9.559858 2.404362 149 H 12.649327 7.754422 2.977955 150 H 11.864562 8.740612 1.710103 151 H 12.386428 7.065135 1.329369 152 H 8.624205 2.494767 4.646928 153 H 9.676578 1.038156 4.766607 154 H 9.573193 1.944791 3.221292 155 H 13.171419 3.311566 9.624371 156 H 12.738186 1.574170 9.484479 157 H 12.500787 2.428432 11.042098 158 H 11.223088 7.996060 11.771706 159 H 10.436326 7.268656 13.223629 160 H 9.820286 8.810703 12.516557 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000167 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.242367 Norm of Displacement of Cartesian Coordinates: 0.270390 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 191 -18979.0130230 -0.0002914 0.001050 0.045918 Step 191 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.291415E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.105009E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.459180E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605080Ha -20.4226702Ha 1.48E-02 84.4m 1 Ef -18978.598510Ha -20.4160995Ha 1.16E-02 84.5m 2 Ef -18978.606526Ha -20.4241155Ha 2.56E-03 84.5m 3 Ef -18978.605801Ha -20.4233907Ha 1.24E-03 84.5m 4 Ef -18978.605691Ha -20.4232807Ha 8.43E-04 84.5m 5 Ef -18978.605651Ha -20.4232414Ha 5.69E-04 84.5m 6 Ef -18978.605651Ha -20.4232406Ha 9.11E-05 84.6m 7 Ef -18978.605670Ha -20.4232599Ha 3.99E-05 84.6m 8 Ef -18978.605674Ha -20.4232644Ha 1.89E-05 84.6m 9 Ef -18978.605676Ha -20.4232659Ha 1.10E-05 84.6m 10 Ef -18978.605677Ha -20.4232667Ha 6.70E-06 84.6m 11 Ef -18978.605678Ha -20.4232678Ha 2.53E-06 84.7m 12 Ef -18978.605678Ha -20.4232683Ha 1.09E-06 84.7m 13 Ef -18978.605678Ha -20.4232684Ha 6.66E-07 84.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16982Ha -4.621eV Energy of Lowest Unoccupied Molecular Orbital: -0.12111Ha -3.296eV 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 16.248049 20.249008 17.655189 0.000846 -0.005835 0.002815 df S 14.162862 21.640846 21.442163 0.000039 0.001753 -0.001639 df Au 16.805987 20.859904 8.624670 0.000200 0.000288 -0.000716 df S 14.332458 21.168478 4.726782 -0.000095 -0.000294 -0.000359 df Au 18.109863 24.102755 13.098021 -0.001975 0.000677 -0.000695 df Au 21.871728 26.398141 16.162084 0.000510 0.001242 0.001651 df Au 13.888400 25.508811 10.136511 -0.000762 0.002552 -0.000256 df Au 14.515712 15.427412 12.728245 0.002512 0.001179 0.001480 df Au 10.741509 17.639319 15.831561 -0.002422 -0.003189 0.001029 df Au 15.195533 10.936845 9.949135 -0.005010 -0.002804 0.000251 df Au 23.193317 22.197546 13.424252 -0.001025 -0.000774 0.000939 df Au 26.676354 19.754677 16.312549 -0.005579 0.001621 -0.001009 df Au 22.354126 26.471989 10.749165 0.000070 -0.002611 -0.000616 df Au 27.418911 19.562390 11.031546 0.007465 -0.002413 0.000729 df Au 13.543779 20.936709 12.915834 -0.001487 0.002308 -0.001117 df S 8.249001 15.393634 18.867947 -0.001200 0.000422 0.000062 df S 31.116213 18.062068 8.914390 -0.000834 0.000041 0.000368 df Au 23.695688 16.395087 13.199382 -0.000035 0.001314 -0.002406 df Au 21.452808 19.215468 17.740530 -0.001317 0.000169 -0.002177 df S 22.724622 21.331764 21.707440 0.000769 0.000777 0.000433 df Au 22.042429 19.552271 8.920247 0.000386 0.000438 -0.000083 df S 23.753767 21.539221 5.141481 -0.000180 0.000112 0.000405 df Au 23.453502 11.924183 16.192771 0.004250 -0.003033 0.002610 df S 22.184218 30.463860 8.566554 0.000071 -0.000089 0.000159 df S 21.118479 30.142083 18.631854 0.000042 0.001093 -0.000280 df Au 19.591032 12.606689 12.753326 0.000303 -0.002687 -0.002283 df S 26.794827 11.008720 19.095698 0.000444 0.000424 -0.000950 df Au 24.181959 11.744434 10.774219 -0.005416 0.002582 -0.000064 df S 27.831882 9.806937 8.874353 -0.000318 0.000339 -0.000410 df S 30.928493 18.727937 17.774131 -0.000857 -0.000782 0.000143 df Au 15.575875 10.582187 15.227680 0.005341 0.003146 0.000465 df S 12.201889 7.786112 16.514804 0.000141 0.000462 0.000112 df S 12.507825 8.726074 7.019898 0.000185 -0.000832 -0.000162 df S 13.428038 29.293199 7.669632 0.000194 -0.000849 0.000443 df Au 17.732304 15.252963 17.202344 -0.000628 0.000166 -0.000712 df S 17.194145 13.102402 21.232801 0.000128 0.000073 -0.000379 df Au 18.259093 15.731133 8.617800 -0.000195 -0.000313 0.000343 df S 19.500660 13.432350 4.828253 0.000451 0.001023 0.000040 df Au 13.454935 25.410175 15.443923 0.000371 -0.002758 -0.000178 df Au 10.382895 17.834483 10.420204 0.005279 0.003474 0.000639 df S 7.019302 15.600072 8.272575 -0.001288 -0.000234 -0.000997 df S 12.422157 29.636040 16.852493 -0.000629 -0.000086 0.000283 df Au 10.253170 11.606700 17.681209 -0.000230 0.000121 -0.000558 df Au 9.809980 12.232858 7.570498 -0.000212 0.000462 -0.000004 df Au 16.764279 29.842545 17.782193 0.000323 -0.000316 -0.000263 df Au 17.804614 29.850497 8.173319 0.000042 0.000353 -0.000013 df Au 28.807595 14.919048 18.562672 0.000074 0.001096 -0.000191 df Au 29.400438 13.968456 8.804127 -0.000028 0.000208 0.000298 df Au 20.126825 9.736477 7.251051 -0.000677 -0.000994 0.000217 df S 20.816688 5.738181 9.083350 0.000405 0.000452 0.000303 df Au 20.463559 6.097036 13.483349 0.000121 0.000075 -0.000346 df Au 19.227749 9.558077 19.457605 -0.000123 0.000452 -0.000319 df S 20.299007 5.522666 17.885722 0.000218 -0.000262 0.000540 df Au 26.429892 24.102642 7.607690 0.000388 -0.000126 0.000035 df S 29.854950 26.195160 9.533876 -0.000460 -0.000162 -0.000641 df Au 29.085670 26.200218 13.900643 0.000164 0.000193 -0.000129 df Au 25.653617 24.052735 19.754246 -0.000637 0.000136 0.000666 df S 29.037124 26.569089 18.318529 0.000399 -0.000466 0.000268 df Au 10.619059 22.293258 6.919355 -0.000072 0.000569 0.000291 df S 6.699495 23.562100 8.621018 -0.000164 -0.000463 0.000336 df Au 7.048494 23.526388 13.039293 -0.000021 0.000173 0.000200 df Au 10.456757 22.742019 19.259701 -0.000279 0.001839 -0.000256 df S 6.564031 23.869754 17.422679 -0.000083 -0.000803 -0.000487 df Au 18.822896 18.627913 13.186364 0.002709 -0.000811 0.001905 df C 6.427086 16.999567 5.157988 0.000170 -0.000499 0.000684 df C 13.889715 9.164917 3.864534 0.000089 -0.000001 0.000012 df C 9.658637 16.100146 21.963123 -0.000089 -0.000084 -0.000029 df C 13.003471 6.215209 19.506082 -0.000051 0.000139 -0.000202 df C 4.313832 21.387013 18.315144 -0.000112 0.000019 0.000032 df C 6.455874 26.935387 7.833682 0.000123 0.000093 -0.000027 df C 13.856581 17.894781 3.680306 0.000168 0.000029 0.000203 df C 15.855728 24.504169 22.393603 0.000145 -0.000050 -0.000103 df C 10.814217 29.593989 19.928016 0.000112 0.000010 -0.000095 df C 21.426526 29.289373 21.984288 0.000075 -0.000092 0.000041 df C 23.324680 30.140916 5.299769 0.000085 0.000085 -0.000055 df C 13.123139 28.356973 4.336683 -0.000192 0.000152 0.000068 df C 21.176204 23.502119 3.913016 -0.000109 0.000084 -0.000041 df C 29.556078 29.545139 8.692171 0.000156 -0.000303 0.000077 df C 28.185400 29.888950 18.860675 -0.000127 0.000713 -0.000133 df C 24.733611 19.196281 23.571407 0.000279 -0.000620 -0.000215 df C 31.587048 20.150752 20.868794 0.000099 -0.001111 -0.000089 df C 25.551749 11.071776 22.332800 -0.001033 0.000709 -0.000769 df C 27.104508 8.964512 5.589258 -0.000135 -0.000109 0.000335 df C 30.964625 19.137134 5.616426 -0.000082 0.000052 0.000157 df C 22.652110 14.598081 3.982220 -0.000022 -0.000037 -0.000086 df C 18.054538 3.853095 8.152765 -0.000182 -0.000130 0.000033 df C 23.552282 4.792867 18.817280 -0.000307 0.000386 -0.000517 df C 19.428047 14.820286 23.238497 -0.000316 0.000379 0.000053 df H 5.371886 15.623211 4.020031 0.000021 0.000040 -0.000081 df H 8.183335 17.522379 4.197407 0.000005 0.000170 -0.000138 df H 5.279341 18.699171 5.463869 0.000037 0.000193 -0.000061 df H 12.479609 8.554970 2.470236 -0.000023 -0.000071 -0.000009 df H 15.578910 7.967513 3.743095 -0.000028 0.000051 -0.000022 df H 14.423106 11.135920 3.528586 -0.000052 -0.000012 0.000020 df H 11.724322 15.990292 21.888655 -0.000028 0.000051 -0.000047 df H 8.916271 14.725799 23.327573 -0.000001 -0.000041 -0.000081 df H 9.076712 18.019933 22.492915 -0.000056 -0.000071 0.000014 df H 14.361112 4.709381 19.072749 -0.000048 -0.000084 -0.000009 df H 11.259826 5.393694 20.274952 -0.000054 -0.000065 0.000105 df H 13.835080 7.530853 20.868699 -0.000021 -0.000042 0.000041 df H 4.076385 21.474981 20.373167 0.000006 0.000069 0.000037 df H 4.987769 19.512770 17.754219 -0.000012 0.000009 -0.000003 df H 2.512558 21.815474 17.382106 -0.000008 0.000033 -0.000027 df H 4.714847 27.655958 8.700165 0.000043 0.000051 0.000032 df H 6.322405 27.093096 5.770049 -0.000061 0.000057 0.000014 df H 8.090355 27.996275 8.534017 0.000031 0.000029 -0.000024 df H 13.214582 16.688240 5.237489 -0.000079 0.000050 -0.000075 df H 15.672721 17.193788 2.966110 -0.000006 0.000029 -0.000054 df H 12.456960 17.912316 2.149501 -0.000001 0.000005 -0.000028 df H 16.120489 25.807094 20.799032 -0.000048 -0.000044 -0.000039 df H 17.702902 23.874440 23.099374 -0.000041 -0.000100 0.000181 df H 14.795506 25.426704 23.919374 0.000083 -0.000036 0.000104 df H 11.637834 28.194843 21.209818 -0.000018 -0.000062 0.000023 df H 8.826685 29.118659 19.577751 -0.000018 0.000040 0.000023 df H 10.960469 31.493139 20.749059 0.000008 -0.000019 -0.000008 df H 20.682179 30.860618 23.115868 0.000015 0.000003 0.000028 df H 23.443661 29.023339 22.384885 0.000008 -0.000035 0.000003 df H 20.412995 27.542949 22.426938 -0.000098 -0.000040 0.000055 df H 22.837565 31.883224 4.285954 -0.000045 -0.000044 -0.000017 df H 22.470472 28.514191 4.358350 0.000071 0.000063 0.000101 df H 25.380984 29.900945 5.356120 -0.000004 -0.000062 0.000045 df H 11.199094 27.637400 4.056323 0.000049 -0.000020 0.000028 df H 14.482400 26.880956 3.830920 0.000082 -0.000013 0.000013 df H 13.431865 30.043529 3.169811 0.000092 -0.000008 -0.000020 df H 21.963715 24.727485 2.436897 0.000003 -0.000092 -0.000024 df H 20.289430 24.623774 5.412079 -0.000009 0.000042 0.000040 df H 19.762781 22.230711 3.086186 0.000025 -0.000056 0.000039 df H 29.752648 29.700914 6.633232 -0.000061 0.000093 -0.000120 df H 31.110936 30.562557 9.613001 -0.000008 0.000058 -0.000075 df H 27.740116 30.323826 9.312276 -0.000049 0.000051 -0.000135 df H 26.373758 30.362142 17.978145 -0.000008 -0.000065 0.000018 df H 29.700674 31.054709 18.057338 -0.000027 -0.000006 -0.000103 df H 28.090207 30.187620 20.909891 -0.000096 -0.000039 -0.000135 df H 23.480853 17.971796 24.678840 0.000007 0.000214 0.000026 df H 25.882791 20.334056 24.869267 -0.000162 0.000150 0.000106 df H 25.945268 18.047459 22.341296 0.000013 0.000295 0.000021 df H 32.215496 22.096587 20.522185 -0.000087 0.000258 0.000122 df H 33.104430 19.064836 21.773324 0.000068 0.000053 0.000045 df H 29.914837 20.188864 22.085272 -0.000133 0.000274 0.000147 df H 24.238612 9.480055 22.548793 0.000514 -0.000379 0.000191 df H 24.569558 12.842649 22.737748 0.000010 0.000002 0.000166 df H 27.155567 10.837926 23.629602 0.000242 -0.000189 0.000049 df H 25.964740 7.234339 5.641091 0.000075 0.000039 0.000027 df H 28.896675 8.613434 4.607331 -0.000028 0.000003 -0.000022 df H 26.052999 10.462607 4.630288 0.000072 0.000097 -0.000061 df H 31.425576 21.158825 5.602303 0.000078 -0.000023 0.000008 df H 29.089154 18.839797 4.793814 0.000085 -0.000043 0.000024 df H 32.388757 18.075844 4.543111 -0.000081 -0.000096 -0.000076 df H 23.910685 14.644094 5.627396 0.000005 -0.000025 0.000030 df H 22.436602 16.518441 3.233461 -0.000023 0.000023 0.000032 df H 23.411337 13.348931 2.510646 -0.000028 0.000024 -0.000088 df H 16.287854 4.733052 8.777667 0.000048 0.000005 0.000056 df H 18.267984 1.975187 9.006714 0.000123 -0.000002 -0.000094 df H 18.080352 3.686895 6.085568 0.000065 -0.000016 0.000004 df H 24.873061 6.261224 18.201297 -0.000127 -0.000044 0.000222 df H 24.052965 2.977492 17.948777 0.000061 -0.000080 0.000114 df H 23.593725 4.606573 20.883039 0.000108 -0.000100 0.000109 df H 21.216588 15.100693 22.243762 0.000070 0.000062 -0.000113 df H 19.720779 13.759402 24.998227 0.000073 -0.000103 0.000216 df H 18.572180 16.668033 23.637503 0.000039 -0.000099 0.000011 df binding energy -20.8308770Ha -566.83724eV -13071.834kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2855400Ha Electrostatic = 5.2088411Ha Exchange-correlation = 7.3475082Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4076086Ha ===================== Total DFT-D energy = -18979.0132870Ha Total Energy Binding E Time Iter Ef -18979.013287Ha -20.8308770Ha 84.8m 15 Df binding energy extrapolated to T=0K -20.8308770 Ha -566.83724 eV Evaluating last optimization step: Predicted energy change = -0.000167 Ha Actual energy change = -0.000264 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.598097 10.715314 9.342724 2 S 7.494664 11.451843 11.346704 3 Au 8.893345 11.038586 4.563979 4 S 7.584410 11.201876 2.501305 5 Au 9.583327 12.754629 6.931174 6 Au 11.574020 13.969295 8.552606 7 Au 7.349425 13.498681 5.364011 8 Au 7.681384 8.163835 6.735497 9 Au 5.684162 9.334326 8.377701 10 Au 8.041130 5.787529 5.264855 11 Au 12.273375 11.746436 7.103808 12 Au 14.116519 10.453725 8.632229 13 Au 11.829294 14.008373 5.688213 14 Au 14.509463 10.351971 5.837643 15 Au 7.167059 11.079229 6.834765 16 S 4.365183 8.145960 9.984488 17 S 16.465991 9.558035 4.717292 18 Au 12.539218 8.675907 6.984812 19 Au 11.352337 10.168388 9.387884 20 S 12.025352 11.288283 11.487082 21 Au 11.664351 10.346616 4.720392 22 S 12.569952 11.398065 2.720754 23 Au 12.411059 6.310006 8.568845 24 S 11.739383 16.120781 4.533225 25 S 11.175418 15.950503 9.859553 26 Au 10.367128 6.671173 6.748769 27 S 14.179212 5.825564 10.105008 28 Au 12.796542 6.214887 5.701471 29 S 14.727998 5.189608 4.696105 30 S 16.366654 9.910398 9.405665 31 Au 8.242398 5.599852 8.058141 32 S 6.456961 4.120233 8.739258 33 S 6.618856 4.617640 3.714770 34 S 7.105812 15.501293 4.058595 35 Au 9.383531 8.071521 9.103088 36 S 9.098750 6.933492 11.235914 37 Au 9.662296 8.324557 4.560344 38 S 10.319305 7.108094 2.555001 39 Au 7.120045 13.446485 8.172572 40 Au 5.494391 9.437602 5.514134 41 S 3.714454 8.255203 4.377658 42 S 6.573523 15.682717 8.917955 43 Au 5.425744 6.142001 9.356493 44 Au 5.191218 6.473350 4.006135 45 Au 8.871275 15.791995 9.409931 46 Au 9.421796 15.796203 4.325134 47 Au 15.244323 7.894820 9.822943 48 Au 15.558042 7.391788 4.658943 49 Au 10.650657 5.152322 3.837091 50 S 11.015717 3.036515 4.806702 51 Au 10.828849 3.226413 7.135081 52 Au 10.174886 5.057917 10.296521 53 S 10.741772 2.922469 9.464717 54 Au 13.986097 12.754569 4.025816 55 S 15.798559 13.861882 5.045110 56 Au 15.391474 13.864559 7.355903 57 Au 13.575309 12.728159 10.453497 58 S 15.365784 14.059756 9.693748 59 Au 5.619364 11.797084 3.661565 60 S 3.545220 12.468526 4.562046 61 Au 3.729902 12.449628 6.900097 62 Au 5.533477 12.034558 10.191795 63 S 3.473536 12.631330 9.219685 64 Au 9.960648 9.857467 6.977924 65 C 3.401067 8.995784 2.729490 66 C 7.350121 4.849865 2.045023 67 C 5.111131 8.519830 11.622384 68 C 6.881140 3.288947 10.322174 69 C 2.282782 11.317520 9.691957 70 C 3.416302 14.253593 4.145406 71 C 7.332587 9.469510 1.947534 72 C 8.390490 12.967048 11.850185 73 C 5.722637 15.660465 10.545452 74 C 11.338429 15.499269 11.633584 75 C 12.342889 15.949886 2.804517 76 C 6.944466 15.005864 2.294874 77 C 11.205965 12.436786 2.070679 78 C 15.640403 15.634614 4.599699 79 C 14.915072 15.816551 9.980639 80 C 13.088463 10.158235 12.473451 81 C 16.715146 10.663319 11.043290 82 C 13.521403 5.858931 11.818009 83 C 14.343088 4.743815 2.957708 84 C 16.385774 10.126935 2.972084 85 C 11.986980 7.724972 2.107300 86 C 9.554050 2.038970 4.314257 87 C 12.463331 2.536276 9.957676 88 C 10.280880 7.842557 12.297283 89 H 2.842679 8.267447 2.127309 90 H 4.330435 9.272444 2.221172 91 H 2.793707 9.895175 2.891355 92 H 6.603925 4.527095 1.307193 93 H 8.244004 4.216227 1.980761 94 H 7.632379 5.892875 1.867247 95 H 6.204244 8.461698 11.582977 96 H 4.718288 7.792557 12.344420 97 H 4.803189 9.535738 11.902738 98 H 7.599573 2.492097 10.092864 99 H 5.958444 2.854220 10.729043 100 H 7.321209 3.985156 11.043240 101 H 2.157130 11.364070 10.781016 102 H 2.639413 10.325713 9.395128 103 H 1.329588 11.544252 9.198214 104 H 2.494989 14.634903 4.603929 105 H 3.345673 14.337049 3.053378 106 H 4.281232 14.814991 4.516007 107 H 6.992856 8.831036 2.771560 108 H 8.293647 9.098561 1.569598 109 H 6.591940 9.478789 1.137467 110 H 8.530596 13.656526 11.006374 111 H 9.367972 12.633810 12.223662 112 H 7.829445 13.455232 12.657587 113 H 6.158476 14.920068 11.223753 114 H 4.670881 15.408931 10.360099 115 H 5.800030 16.665451 10.979929 116 H 10.944538 16.330736 12.232390 117 H 12.405851 15.358490 11.845571 118 H 10.802092 14.575101 11.867825 119 H 12.085119 16.871875 2.268029 120 H 11.890862 15.089060 2.306339 121 H 13.431038 15.822899 2.834337 122 H 5.926305 14.625082 2.146514 123 H 7.663756 14.224789 2.027236 124 H 7.107837 15.898351 1.677392 125 H 11.622697 13.085222 1.289550 126 H 10.736704 13.030340 2.863949 127 H 10.458013 11.763986 1.633139 128 H 15.744423 15.717047 3.510155 129 H 16.463198 16.173009 5.086981 130 H 14.679437 16.046678 4.927844 131 H 13.956392 16.066954 9.513625 132 H 15.716920 16.433444 9.555532 133 H 14.864697 15.974601 11.065038 134 H 12.425532 9.510265 13.059480 135 H 13.696583 10.760319 13.160250 136 H 13.729644 9.550304 11.822505 137 H 17.047707 11.693010 10.859873 138 H 17.518110 10.088677 11.521947 139 H 15.830250 10.683487 11.687023 140 H 12.826521 5.016629 11.932308 141 H 13.001650 6.796037 12.032298 142 H 14.370107 5.735183 12.504247 143 H 13.739949 3.828247 2.985137 144 H 15.291462 4.558033 2.438095 145 H 13.786653 5.536573 2.450243 146 H 16.629699 11.196768 2.964611 147 H 15.393317 9.969591 2.536777 148 H 17.139392 9.565325 2.404111 149 H 12.652990 7.749321 2.977890 150 H 11.872939 8.741183 1.711074 151 H 12.388746 7.063950 1.328577 152 H 8.619161 2.504623 4.644941 153 H 9.667001 1.045224 4.766148 154 H 9.567710 1.951021 3.220344 155 H 13.162257 3.313297 9.631712 156 H 12.728281 1.575621 9.498084 157 H 12.485262 2.437694 11.050828 158 H 11.227335 7.990943 11.770892 159 H 10.435787 7.281162 13.228492 160 H 9.827974 8.820343 12.508428 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000164 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.224700 Norm of Displacement of Cartesian Coordinates: 0.279503 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 192 -18979.0132870 -0.0002641 0.001059 0.068380 Step 192 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.264076E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.105877E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.683800E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605180Ha -20.4227697Ha 1.49E-02 84.9m 1 Ef -18978.598598Ha -20.4161882Ha 1.16E-02 84.9m 2 Ef -18978.606635Ha -20.4242248Ha 2.56E-03 84.9m 3 Ef -18978.605900Ha -20.4234898Ha 1.24E-03 84.9m 4 Ef -18978.605789Ha -20.4233794Ha 8.49E-04 85.0m 5 Ef -18978.605748Ha -20.4233383Ha 5.69E-04 85.0m 6 Ef -18978.605746Ha -20.4233357Ha 9.12E-05 85.0m 7 Ef -18978.605765Ha -20.4233552Ha 3.94E-05 85.0m 8 Ef -18978.605769Ha -20.4233593Ha 1.83E-05 85.0m 9 Ef -18978.605771Ha -20.4233605Ha 1.09E-05 85.1m 10 Ef -18978.605772Ha -20.4233617Ha 6.12E-06 85.1m 11 Ef -18978.605773Ha -20.4233630Ha 2.30E-06 85.1m 12 Ef -18978.605774Ha -20.4233635Ha 9.75E-07 85.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16980Ha -4.620eV Energy of Lowest Unoccupied Molecular Orbital: -0.12119Ha -3.298eV 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 16.268199 20.266115 17.655285 0.000994 -0.006290 0.002741 df S 14.182580 21.665902 21.440929 0.000014 0.002146 -0.001795 df Au 16.799669 20.854097 8.615521 0.000242 0.000187 -0.000909 df S 14.334256 21.160742 4.712513 0.000010 -0.000323 -0.000390 df Au 18.105896 24.094558 13.101871 -0.002116 0.000618 -0.000709 df Au 21.867501 26.403291 16.155916 0.000490 0.001417 0.001601 df Au 13.895652 25.502236 10.134239 -0.000565 0.002487 -0.000189 df Au 14.511157 15.427782 12.725364 0.002331 0.001526 0.001386 df Au 10.744509 17.640127 15.825300 -0.002082 -0.003016 0.000689 df Au 15.196699 10.931600 9.950852 -0.004992 -0.002951 -0.000077 df Au 23.195816 22.199204 13.423417 -0.000861 -0.000533 0.000969 df Au 26.682131 19.755221 16.309151 -0.006014 0.001809 -0.001067 df Au 22.343188 26.466181 10.745515 -0.000033 -0.002717 -0.000396 df Au 27.412592 19.561305 11.023408 0.007586 -0.002455 0.000422 df Au 13.543419 20.932639 12.919405 -0.001645 0.001968 -0.000834 df S 8.264391 15.397007 18.873547 -0.001175 0.000356 0.000016 df S 31.113802 18.069210 8.912153 -0.000982 0.000168 0.000279 df Au 23.690048 16.399774 13.207961 -0.000087 0.001380 -0.002293 df Au 21.469767 19.206046 17.737042 -0.000649 0.000267 -0.001876 df S 22.705763 21.333984 21.708828 0.000446 0.000878 0.000428 df Au 22.036486 19.549122 8.916982 0.000569 0.000532 -0.000476 df S 23.755716 21.533025 5.144480 -0.000194 -0.000105 0.000519 df Au 23.455568 11.923493 16.197556 0.004031 -0.002972 0.002341 df S 22.171623 30.455464 8.559564 0.000087 -0.000217 0.000125 df S 21.115992 30.146615 18.623578 0.000128 0.000879 -0.000215 df Au 19.582795 12.621573 12.770216 -0.000051 -0.002853 -0.001999 df S 26.806817 10.995569 19.093084 0.000572 0.000267 -0.000632 df Au 24.171113 11.744904 10.785529 -0.005305 0.002514 0.000061 df S 27.824011 9.815784 8.883591 -0.000256 0.000284 -0.000054 df S 30.925801 18.728337 17.798929 -0.000826 -0.000813 0.000338 df Au 15.574880 10.584730 15.234794 0.005785 0.003233 0.000577 df S 12.197310 7.782678 16.512376 -0.000003 0.000289 0.000006 df S 12.509205 8.715514 7.024396 0.000080 -0.000845 -0.000076 df S 13.412696 29.295305 7.684159 0.000098 -0.000802 0.000533 df Au 17.714253 15.264303 17.220351 -0.000707 0.000298 -0.000295 df S 17.200899 13.098092 21.245140 0.000084 -0.000054 -0.000275 df Au 18.245365 15.727213 8.613084 -0.000438 -0.000190 0.000156 df S 19.499770 13.435871 4.825064 0.000448 0.001064 0.000023 df Au 13.448963 25.412014 15.441044 0.000330 -0.002515 -0.000118 df Au 10.381442 17.837147 10.414007 0.005310 0.003552 0.000670 df S 7.026087 15.597532 8.256419 -0.001386 -0.000232 -0.000891 df S 12.419381 29.637726 16.844628 -0.000433 -0.000250 0.000429 df Au 10.258935 11.608948 17.682813 -0.000262 0.000417 -0.000342 df Au 9.811686 12.221832 7.569002 -0.000121 0.000242 -0.000069 df Au 16.760263 29.848756 17.771179 0.000066 -0.000290 -0.000455 df Au 17.791037 29.849579 8.172384 0.000011 0.000333 -0.000142 df Au 28.813346 14.910925 18.570928 0.000039 0.000889 -0.000199 df Au 29.390940 13.978573 8.801878 -0.000090 0.000336 0.000201 df Au 20.124582 9.745809 7.256598 -0.000626 -0.000688 0.000353 df S 20.811616 5.738360 9.073479 0.000513 0.000404 0.000196 df Au 20.459595 6.087660 13.474214 -0.000005 0.000057 -0.000498 df Au 19.218343 9.555224 19.451102 -0.000355 0.000591 -0.000397 df S 20.290653 5.520455 17.877791 0.000116 -0.000155 0.000576 df Au 26.426600 24.106158 7.607383 0.000286 0.000015 0.000043 df S 29.852892 26.199188 9.531709 -0.000352 -0.000357 -0.000610 df Au 29.085735 26.189735 13.899336 0.000106 0.000094 -0.000122 df Au 25.639849 24.043717 19.745034 -0.000611 -0.000032 0.000420 df S 29.038562 26.545183 18.319185 0.000465 -0.000320 0.000482 df Au 10.624654 22.290389 6.910672 -0.000090 0.000361 0.000262 df S 6.712138 23.562796 8.627324 -0.000079 -0.000294 0.000165 df Au 7.066688 23.517576 13.047803 -0.000009 0.000017 0.000324 df Au 10.465888 22.748134 19.272598 -0.000259 0.001824 -0.000070 df S 6.572184 23.859212 17.431980 0.000051 -0.000949 -0.000295 df Au 18.815313 18.626931 13.182387 0.002401 -0.000681 0.001646 df C 6.450770 16.992071 5.135316 0.000278 -0.000721 0.000329 df C 13.890424 9.157492 3.868602 0.000138 0.000113 0.000006 df C 9.698731 16.105266 21.956387 -0.000021 -0.000240 -0.000289 df C 12.988005 6.208815 19.506145 -0.000152 -0.000066 -0.000005 df C 4.324492 21.372321 18.316243 -0.000035 0.000061 -0.000062 df C 6.458384 26.937019 7.846661 -0.000119 0.000270 -0.000030 df C 13.853537 17.886280 3.669347 0.000091 0.000004 0.000079 df C 15.863121 24.535398 22.389774 -0.000021 -0.000232 0.000034 df C 10.807188 29.600693 19.917909 0.000030 0.000041 -0.000051 df C 21.421627 29.299876 21.977693 -0.000050 0.000030 0.000178 df C 23.307741 30.139570 5.290931 -0.000007 0.000104 -0.000115 df C 13.099657 28.368904 4.349570 -0.000053 0.000244 0.000293 df C 21.181111 23.497170 3.911699 0.000043 0.000107 -0.000094 df C 29.549567 29.551634 8.695374 0.000230 -0.000038 -0.000088 df C 28.200396 29.865063 18.869592 0.000157 0.000253 -0.000092 df C 24.722724 19.202559 23.569413 0.000359 -0.000163 -0.000137 df C 31.563000 20.161230 20.894540 0.000714 -0.001302 0.000218 df C 25.571292 11.057971 22.331807 0.000706 0.001510 -0.000426 df C 27.095960 8.968101 5.598089 -0.000189 -0.000223 0.000099 df C 30.974938 19.148747 5.616321 0.000043 -0.000223 0.000180 df C 22.655298 14.595481 3.988284 -0.000162 0.000066 -0.000010 df C 18.041369 3.865244 8.142690 -0.000139 -0.000035 0.000014 df C 23.541952 4.791605 18.821948 -0.000112 0.000360 -0.000346 df C 19.457917 14.802307 23.236963 -0.000289 0.000639 -0.000191 df H 5.391630 15.618929 3.997477 -0.000096 0.000115 -0.000008 df H 8.213688 17.506523 4.182596 0.000102 0.000269 -0.000018 df H 5.309097 18.697496 5.434354 -0.000032 0.000239 -0.000059 df H 12.479281 8.549856 2.474366 -0.000020 -0.000079 -0.000005 df H 15.578448 7.958734 3.744384 -0.000052 0.000028 -0.000051 df H 14.424803 11.128487 3.534506 -0.000051 -0.000026 0.000013 df H 11.763542 15.990059 21.866419 -0.000043 0.000069 -0.000057 df H 8.964173 14.735848 23.330426 -0.000009 -0.000041 -0.000018 df H 9.126360 18.027817 22.488056 -0.000053 0.000005 0.000065 df H 14.342817 4.699445 19.076298 -0.000023 -0.000049 -0.000002 df H 11.239091 5.393434 20.269127 -0.000088 -0.000013 0.000011 df H 13.820580 7.523117 20.869725 0.000050 0.000027 0.000029 df H 4.083519 21.454435 20.374157 -0.000016 0.000036 0.000046 df H 5.001201 19.500278 17.751894 -0.000011 0.000031 0.000009 df H 2.524027 21.801715 17.382005 -0.000018 0.000065 -0.000013 df H 4.715017 27.648881 8.714984 0.000091 -0.000020 0.000035 df H 6.324913 27.097463 5.783277 0.000002 0.000024 0.000011 df H 8.090079 28.001349 8.548603 0.000069 0.000023 -0.000039 df H 13.210773 16.682401 5.228465 -0.000048 0.000024 -0.000034 df H 15.668879 17.181556 2.956695 0.000006 0.000012 -0.000020 df H 12.453787 17.904170 2.138749 -0.000013 0.000011 -0.000012 df H 16.123744 25.837467 20.793485 -0.000030 -0.000056 -0.000068 df H 17.712938 23.913341 23.095239 -0.000005 -0.000061 0.000105 df H 14.799876 25.456783 23.914077 0.000072 0.000006 0.000075 df H 11.629183 28.203911 21.203314 -0.000014 -0.000076 0.000007 df H 8.820574 29.124050 19.564821 0.000013 0.000044 0.000006 df H 10.951442 31.501520 20.735102 0.000001 -0.000033 -0.000037 df H 20.672431 30.870976 23.105897 0.000013 -0.000021 -0.000018 df H 23.439164 29.038505 22.379572 0.000039 -0.000085 -0.000040 df H 20.412472 27.551383 22.421292 -0.000047 -0.000030 0.000028 df H 22.826267 31.888387 4.285605 -0.000032 -0.000026 0.000023 df H 22.446125 28.519857 4.344130 0.000086 0.000054 0.000136 df H 25.363356 29.891693 5.343563 0.000013 -0.000031 0.000029 df H 11.174552 27.651370 4.069994 0.000025 -0.000055 -0.000040 df H 14.455643 26.892339 3.836024 0.000048 -0.000076 -0.000011 df H 13.406805 30.057513 3.184965 0.000062 -0.000008 -0.000085 df H 21.970898 24.721123 2.435648 -0.000005 -0.000063 -0.000015 df H 20.294586 24.620292 5.409869 -0.000040 0.000015 0.000056 df H 19.765474 22.227483 3.085956 -0.000040 -0.000025 0.000111 df H 29.743782 29.709349 6.636500 -0.000084 0.000044 -0.000101 df H 31.103506 30.569440 9.617134 -0.000039 0.000059 -0.000039 df H 27.732845 30.326398 9.318148 -0.000025 0.000042 -0.000093 df H 26.392977 30.350600 17.984409 -0.000022 0.000023 0.000013 df H 29.721058 31.028931 18.073422 -0.000101 0.000065 -0.000179 df H 28.099594 30.158877 20.919337 -0.000184 -0.000005 -0.000130 df H 23.474511 17.978021 24.682156 0.000048 0.000029 -0.000154 df H 25.882058 20.338563 24.859563 -0.000052 0.000086 0.000052 df H 25.924732 18.047072 22.335623 -0.000100 0.000086 0.000054 df H 32.178524 22.110709 20.544386 -0.000313 0.000355 0.000108 df H 33.081307 19.085779 21.808450 0.000008 0.000111 -0.000075 df H 29.881198 20.196870 22.098421 -0.000403 0.000501 0.000061 df H 24.216983 9.497548 22.534506 0.000077 -0.000360 0.000312 df H 24.621809 12.843849 22.747805 -0.000446 -0.000238 -0.000243 df H 27.164563 10.769546 23.627309 -0.000269 -0.000684 -0.000158 df H 25.949587 7.242409 5.651693 0.000002 0.000088 0.000020 df H 28.888441 8.611019 4.618879 -0.000010 0.000067 -0.000037 df H 26.050916 10.468495 4.635933 0.000103 0.000077 -0.000068 df H 31.433524 21.171164 5.607376 0.000021 0.000013 0.000004 df H 29.102585 18.853552 4.785882 0.000033 0.000091 0.000081 df H 32.405361 18.091214 4.548134 -0.000046 -0.000034 0.000007 df H 23.911231 14.635265 5.635624 0.000060 -0.000141 -0.000022 df H 22.448187 16.516667 3.239718 -0.000003 -0.000002 0.000046 df H 23.414441 13.343533 2.518959 -0.000009 -0.000054 -0.000023 df H 16.278303 4.751062 8.769711 0.000030 -0.000009 0.000070 df H 18.246471 1.985511 8.995087 0.000056 -0.000029 -0.000056 df H 18.064107 3.700272 6.075341 0.000030 -0.000032 0.000008 df H 24.864576 6.256989 18.203261 -0.000160 -0.000084 0.000179 df H 24.045278 2.972613 17.962358 0.000142 -0.000094 0.000097 df H 23.575074 4.615408 20.888621 0.000055 -0.000088 0.000109 df H 21.246471 15.062305 22.236425 0.000140 -0.000112 -0.000022 df H 19.747713 13.742996 24.998599 0.000099 -0.000144 0.000313 df H 18.618234 16.657490 23.634843 -0.000011 -0.000210 0.000015 df binding energy -20.8311297Ha -566.84412eV -13071.992kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3213845Ha Electrostatic = 5.2443025Ha Exchange-correlation = 7.3477962Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4077662Ha ===================== Total DFT-D energy = -18979.0135398Ha Total Energy Binding E Time Iter Ef -18979.013540Ha -20.8311297Ha 85.2m 14 Df binding energy extrapolated to T=0K -20.8311297 Ha -566.84412 eV Evaluating last optimization step: Predicted energy change = -0.000164 Ha Actual energy change = -0.000253 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.608760 10.724366 9.342775 2 S 7.505098 11.465101 11.346051 3 Au 8.890002 11.035513 4.559137 4 S 7.585361 11.197783 2.493755 5 Au 9.581227 12.750291 6.933212 6 Au 11.571783 13.972020 8.549342 7 Au 7.353262 13.495202 5.362808 8 Au 7.678973 8.164031 6.733973 9 Au 5.685749 9.334753 8.374388 10 Au 8.041747 5.784753 5.265764 11 Au 12.274697 11.747313 7.103366 12 Au 14.119576 10.454013 8.630431 13 Au 11.823506 14.005300 5.686281 14 Au 14.506119 10.351397 5.833336 15 Au 7.166869 11.077076 6.836655 16 S 4.373327 8.147745 9.987451 17 S 16.464715 9.561814 4.716108 18 Au 12.536234 8.678387 6.989352 19 Au 11.361311 10.163402 9.386038 20 S 12.015372 11.289458 11.487817 21 Au 11.661206 10.344950 4.718664 22 S 12.570983 11.394786 2.722342 23 Au 12.412152 6.309641 8.571377 24 S 11.732717 16.116338 4.529526 25 S 11.174102 15.952901 9.855173 26 Au 10.362769 6.679049 6.757707 27 S 14.185557 5.818605 10.103625 28 Au 12.790802 6.215136 5.707456 29 S 14.723833 5.194289 4.700994 30 S 16.365229 9.910609 9.418788 31 Au 8.241871 5.601198 8.061906 32 S 6.454538 4.118416 8.737973 33 S 6.619586 4.612051 3.717150 34 S 7.097693 15.502408 4.066282 35 Au 9.373979 8.077521 9.112617 36 S 9.102324 6.931212 11.242444 37 Au 9.655031 8.322483 4.557848 38 S 10.318834 7.109957 2.553314 39 Au 7.116885 13.447458 8.171048 40 Au 5.493622 9.439012 5.510855 41 S 3.718045 8.253859 4.369109 42 S 6.572053 15.683609 8.913793 43 Au 5.428794 6.143191 9.357342 44 Au 5.192121 6.467515 4.005343 45 Au 8.869149 15.795281 9.404103 46 Au 9.414611 15.795717 4.324640 47 Au 15.247366 7.890522 9.827312 48 Au 15.553016 7.397142 4.657753 49 Au 10.649470 5.157260 3.840026 50 S 11.013033 3.036609 4.801479 51 Au 10.826752 3.221451 7.130247 52 Au 10.169909 5.056407 10.293080 53 S 10.737351 2.921299 9.460520 54 Au 13.984355 12.756430 4.025654 55 S 15.797470 13.864013 5.043963 56 Au 15.391508 13.859011 7.355212 57 Au 13.568024 12.723387 10.448622 58 S 15.366545 14.047106 9.694095 59 Au 5.622325 11.795566 3.656970 60 S 3.551911 12.468895 4.565383 61 Au 3.739530 12.444965 6.904600 62 Au 5.538309 12.037794 10.198620 63 S 3.477850 12.625752 9.224607 64 Au 9.956635 9.856947 6.975819 65 C 3.413601 8.991817 2.717492 66 C 7.350496 4.845936 2.047176 67 C 5.132347 8.522540 11.618820 68 C 6.872956 3.285563 10.322207 69 C 2.288423 11.309745 9.692538 70 C 3.417630 14.254456 4.152274 71 C 7.330976 9.465012 1.941735 72 C 8.394402 12.983574 11.848158 73 C 5.718918 15.664012 10.540103 74 C 11.335837 15.504827 11.630094 75 C 12.333925 15.949174 2.799840 76 C 6.932040 15.012177 2.301693 77 C 11.208561 12.434167 2.069982 78 C 15.636957 15.638051 4.601394 79 C 14.923007 15.803911 9.985358 80 C 13.082702 10.161557 12.472396 81 C 16.702420 10.668864 11.056914 82 C 13.531745 5.851626 11.817483 83 C 14.338565 4.745715 2.962381 84 C 16.391231 10.133080 2.972029 85 C 11.988667 7.723596 2.110509 86 C 9.547081 2.045399 4.308926 87 C 12.457864 2.535608 9.960146 88 C 10.296686 7.833044 12.296471 89 H 2.853128 8.265181 2.115374 90 H 4.346496 9.264053 2.213334 91 H 2.809453 9.894289 2.875736 92 H 6.603751 4.524389 1.309378 93 H 8.243760 4.211581 1.981443 94 H 7.633277 5.888941 1.870380 95 H 6.224998 8.461575 11.571210 96 H 4.743636 7.797875 12.345930 97 H 4.829462 9.539910 11.900167 98 H 7.589892 2.486839 10.094742 99 H 5.947471 2.854083 10.725960 100 H 7.313536 3.981062 11.043783 101 H 2.160905 11.353198 10.781539 102 H 2.646522 10.319103 9.393898 103 H 1.335657 11.536971 9.198161 104 H 2.495080 14.631157 4.611771 105 H 3.347000 14.339360 3.060378 106 H 4.281085 14.817676 4.523726 107 H 6.990840 8.827946 2.766785 108 H 8.291614 9.092088 1.564616 109 H 6.590260 9.474479 1.131777 110 H 8.532318 13.672599 11.003438 111 H 9.373283 12.654395 12.221474 112 H 7.831757 13.471150 12.654785 113 H 6.153898 14.924867 11.220311 114 H 4.667647 15.411783 10.353257 115 H 5.795253 16.669887 10.972543 116 H 10.939379 16.336217 12.227114 117 H 12.403472 15.366515 11.842759 118 H 10.801815 14.579564 11.864837 119 H 12.079140 16.874608 2.267845 120 H 11.877978 15.092059 2.298814 121 H 13.421710 15.818003 2.827692 122 H 5.913318 14.632475 2.153748 123 H 7.649597 14.230813 2.029936 124 H 7.094576 15.905751 1.685411 125 H 11.626498 13.081855 1.288890 126 H 10.739433 13.028498 2.862779 127 H 10.459438 11.762278 1.633017 128 H 15.739732 15.721510 3.511884 129 H 16.459266 16.176651 5.089168 130 H 14.675589 16.048039 4.930952 131 H 13.966562 16.060846 9.516939 132 H 15.727707 16.419803 9.564043 133 H 14.869665 15.959390 11.070036 134 H 12.422176 9.513559 13.061235 135 H 13.696195 10.762704 13.155114 136 H 13.718777 9.550099 11.819503 137 H 17.028142 11.700483 10.871621 138 H 17.505874 10.099759 11.540535 139 H 15.812449 10.687723 11.693981 140 H 12.815075 5.025886 11.924747 141 H 13.029300 6.796672 12.037620 142 H 14.374868 5.698998 12.503033 143 H 13.731930 3.832518 2.990747 144 H 15.287105 4.556755 2.444206 145 H 13.785551 5.539689 2.453230 146 H 16.633904 11.203298 2.967295 147 H 15.400425 9.976870 2.532580 148 H 17.148179 9.573458 2.406769 149 H 12.653279 7.744649 2.982244 150 H 11.879069 8.740244 1.714385 151 H 12.390388 7.061094 1.332976 152 H 8.614107 2.514154 4.640731 153 H 9.655617 1.050687 4.759995 154 H 9.559114 1.958100 3.214932 155 H 13.157767 3.311056 9.632751 156 H 12.724213 1.573039 9.505270 157 H 12.475392 2.442368 11.053782 158 H 11.243148 7.970628 11.767009 159 H 10.450040 7.272480 13.228689 160 H 9.852345 8.814764 12.507020 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000163 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.197507 Norm of Displacement of Cartesian Coordinates: 0.273637 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 193 -18979.0135398 -0.0002528 0.001006 0.059299 Step 193 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.252753E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.100596E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.592986E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605461Ha -20.4230514Ha 1.48E-02 85.3m 1 Ef -18978.598795Ha -20.4163853Ha 1.16E-02 85.3m 2 Ef -18978.606842Ha -20.4244321Ha 2.56E-03 85.3m 3 Ef -18978.606100Ha -20.4236904Ha 1.24E-03 85.4m 4 Ef -18978.605991Ha -20.4235808Ha 8.52E-04 85.4m 5 Ef -18978.605948Ha -20.4235377Ha 5.63E-04 85.4m 6 Ef -18978.605945Ha -20.4235345Ha 9.15E-05 85.4m 7 Ef -18978.605964Ha -20.4235540Ha 4.01E-05 85.4m 8 Ef -18978.605969Ha -20.4235589Ha 1.93E-05 85.5m 9 Ef -18978.605970Ha -20.4235604Ha 1.11E-05 85.5m 10 Ef -18978.605971Ha -20.4235610Ha 6.54E-06 85.5m 11 Ef -18978.605972Ha -20.4235618Ha 2.58E-06 85.5m 12 Ef -18978.605972Ha -20.4235622Ha 1.20E-06 85.5m 13 Ef -18978.605972Ha -20.4235623Ha 7.37E-07 85.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16979Ha -4.620eV Energy of Lowest Unoccupied Molecular Orbital: -0.12122Ha -3.299eV 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 16.283281 20.281348 17.656780 0.001039 -0.006485 0.002557 df S 14.186636 21.685410 21.439794 -0.000363 0.002461 -0.001755 df Au 16.794086 20.847965 8.613060 0.000280 0.000040 -0.000977 df S 14.336295 21.154037 4.706022 -0.000001 -0.000280 -0.000305 df Au 18.103977 24.090125 13.106417 -0.002166 0.000590 -0.000742 df Au 21.865032 26.412707 16.149344 0.000488 0.001671 0.001508 df Au 13.904663 25.500343 10.132918 -0.000260 0.002421 -0.000033 df Au 14.503160 15.428872 12.725970 0.001946 0.001842 0.001266 df Au 10.745919 17.638442 15.823288 -0.001839 -0.003034 0.000549 df Au 15.195192 10.926180 9.956092 -0.005048 -0.003150 -0.000289 df Au 23.197301 22.205236 13.422263 -0.000656 -0.000087 0.000765 df Au 26.684645 19.759804 16.306797 -0.006557 0.002098 -0.001108 df Au 22.333197 26.465848 10.743924 -0.000130 -0.002872 -0.000088 df Au 27.404066 19.562632 11.017664 0.007405 -0.002365 0.000350 df Au 13.543371 20.930468 12.924900 -0.001621 0.001614 -0.000703 df S 8.279187 15.392817 18.878643 -0.001149 0.000277 -0.000225 df S 31.108586 18.074183 8.905706 -0.000816 0.000273 0.000015 df Au 23.684110 16.406976 13.221190 -0.000087 0.001496 -0.002098 df Au 21.485879 19.190723 17.743215 0.000136 0.000196 -0.001156 df S 22.685325 21.328268 21.715265 -0.000040 0.000684 0.000325 df Au 22.030995 19.546141 8.916894 0.000688 0.000599 -0.000732 df S 23.757655 21.525894 5.147083 -0.000162 -0.000355 0.000463 df Au 23.457116 11.930800 16.210281 0.003852 -0.002796 0.001974 df S 22.159035 30.453386 8.556253 0.000099 -0.000260 0.000071 df S 21.119269 30.154547 18.614219 0.000184 0.000591 -0.000272 df Au 19.571594 12.638023 12.790577 -0.000534 -0.002876 -0.001745 df S 26.819362 10.987424 19.099773 0.000721 0.000014 -0.000111 df Au 24.159025 11.746349 10.803680 -0.005194 0.002523 0.000183 df S 27.815861 9.819966 8.903870 -0.000125 0.000159 0.000320 df S 30.927213 18.733668 17.810532 -0.000472 -0.000607 0.000485 df Au 15.567584 10.586749 15.241561 0.006067 0.003329 0.000492 df S 12.189753 7.771461 16.505039 -0.000212 0.000101 -0.000113 df S 12.506349 8.714333 7.028057 -0.000124 -0.000646 0.000036 df S 13.398659 29.300390 7.692141 0.000025 -0.000586 0.000428 df Au 17.700652 15.272408 17.239874 -0.000637 0.000354 -0.000020 df S 17.209649 13.085120 21.257559 -0.000111 -0.000092 -0.000043 df Au 18.233465 15.723410 8.612166 -0.000618 -0.000021 0.000041 df S 19.498050 13.433910 4.825888 0.000364 0.000820 -0.000036 df Au 13.447181 25.417535 15.440311 0.000264 -0.002280 0.000085 df Au 10.379463 17.841252 10.410923 0.005163 0.003307 0.000600 df S 7.032724 15.602617 8.247647 -0.001086 -0.000123 -0.000675 df S 12.423691 29.645009 16.838153 -0.000120 -0.000339 0.000543 df Au 10.260023 11.601125 17.682735 -0.000315 0.000581 -0.000170 df Au 9.811349 12.218483 7.571104 0.000039 -0.000074 -0.000075 df Au 16.762349 29.859200 17.760441 -0.000228 -0.000271 -0.000639 df Au 17.777737 29.851052 8.174456 -0.000038 0.000297 -0.000161 df Au 28.820350 14.907264 18.579163 -0.000072 0.000427 -0.000274 df Au 29.378704 13.984969 8.801916 -0.000194 0.000360 0.000093 df Au 20.121932 9.750900 7.264532 -0.000612 -0.000206 0.000372 df S 20.806656 5.730621 9.059528 0.000631 0.000210 0.000025 df Au 20.460828 6.070804 13.461905 -0.000135 0.000050 -0.000499 df Au 19.214244 9.543022 19.446891 -0.000431 0.000596 -0.000278 df S 20.292737 5.512809 17.865966 0.000053 -0.000079 0.000480 df Au 26.421115 24.110614 7.608543 0.000105 0.000123 0.000102 df S 29.849688 26.205727 9.530893 -0.000107 -0.000376 -0.000437 df Au 29.076670 26.179411 13.896691 -0.000026 -0.000087 -0.000122 df Au 25.621956 24.031448 19.737749 -0.000391 -0.000175 0.000052 df S 29.030888 26.521805 18.317215 0.000416 -0.000057 0.000525 df Au 10.627036 22.290736 6.898387 -0.000113 0.000090 0.000108 df S 6.717673 23.569457 8.616754 0.000017 -0.000022 -0.000119 df Au 7.075783 23.516718 13.039804 0.000016 -0.000131 0.000361 df Au 10.471050 22.753899 19.271877 0.000071 0.001842 0.000076 df S 6.578048 23.855126 17.426575 0.000075 -0.001107 0.000045 df Au 18.807813 18.627999 13.181876 0.002096 -0.000506 0.001187 df C 6.464186 16.990705 5.120818 0.000307 -0.000645 -0.000068 df C 13.887901 9.162998 3.872810 0.000128 0.000174 -0.000024 df C 9.737200 16.100397 21.951223 0.000069 -0.000297 -0.000399 df C 12.974071 6.193103 19.499418 -0.000214 -0.000254 0.000250 df C 4.331164 21.367137 18.305517 0.000070 0.000173 -0.000153 df C 6.455882 26.942743 7.837249 -0.000296 0.000352 0.000002 df C 13.849820 17.878356 3.668108 -0.000026 0.000010 -0.000038 df C 15.852995 24.562281 22.386659 -0.000256 -0.000415 0.000138 df C 10.808537 29.611664 19.910037 -0.000016 0.000071 -0.000012 df C 21.422165 29.312266 21.969793 -0.000153 0.000120 0.000278 df C 23.291105 30.142875 5.286121 -0.000090 0.000097 -0.000098 df C 13.081444 28.382153 4.356024 0.000099 0.000251 0.000396 df C 21.184818 23.490671 3.911199 0.000151 0.000095 -0.000122 df C 29.544256 29.560180 8.698563 0.000213 0.000249 -0.000237 df C 28.211978 29.842172 18.878216 0.000344 -0.000213 -0.000047 df C 24.713621 19.209327 23.578667 0.000319 0.000353 0.000080 df C 31.551694 20.183448 20.902154 0.000982 -0.000886 0.000534 df C 25.600687 11.041188 22.343917 0.002217 0.001638 -0.000003 df C 27.088278 8.960399 5.619162 -0.000152 -0.000234 -0.000212 df C 30.976212 19.158196 5.612429 0.000166 -0.000414 0.000250 df C 22.657584 14.591915 4.002516 -0.000232 0.000141 0.000076 df C 18.026395 3.872100 8.129482 -0.000096 0.000040 -0.000022 df C 23.543917 4.786162 18.817919 0.000081 0.000180 -0.000005 df C 19.493245 14.769103 23.236872 -0.000072 0.000554 -0.000325 df H 5.401605 15.617227 3.986829 -0.000159 0.000154 0.000057 df H 8.230503 17.497471 4.170971 0.000128 0.000255 0.000111 df H 5.326008 18.699271 5.415132 -0.000084 0.000183 -0.000042 df H 12.475688 8.561655 2.477074 -0.000009 -0.000043 -0.000004 df H 15.573663 7.961311 3.745138 -0.000055 0.000004 -0.000051 df H 14.425701 11.133934 3.543560 -0.000033 -0.000015 -0.000004 df H 11.800934 15.975952 21.847649 -0.000032 0.000060 -0.000039 df H 9.007059 14.736894 23.333859 -0.000001 -0.000057 0.000058 df H 9.176855 18.026470 22.483785 -0.000042 0.000074 0.000093 df H 14.329042 4.683728 19.070526 -0.000011 -0.000001 -0.000004 df H 11.222070 5.379350 20.256235 -0.000095 0.000056 -0.000096 df H 13.805231 7.506285 20.864895 0.000085 0.000058 -0.000017 df H 4.089035 21.444157 20.363519 -0.000038 0.000005 0.000041 df H 5.007521 19.496203 17.737620 -0.000026 0.000065 0.000025 df H 2.530818 21.799019 17.372202 -0.000017 0.000082 0.000014 df H 4.708270 27.647786 8.702228 0.000100 -0.000068 0.000018 df H 6.326752 27.102523 5.773541 0.000068 -0.000021 -0.000006 df H 8.083203 28.011614 8.542565 0.000069 0.000003 -0.000057 df H 13.204832 16.678776 5.229882 0.000001 -0.000009 0.000025 df H 15.664607 17.168262 2.959247 0.000022 -0.000006 0.000025 df H 12.451120 17.895782 2.136722 -0.000011 0.000011 0.000006 df H 16.112194 25.863357 20.789097 0.000018 -0.000026 -0.000064 df H 17.704847 23.949148 23.094294 0.000034 -0.000027 -0.000036 df H 14.783604 25.482627 23.907128 0.000020 0.000035 -0.000005 df H 11.630218 28.217550 21.198417 -0.000015 -0.000085 -0.000006 df H 8.822954 29.132372 19.554941 0.000033 0.000034 -0.000004 df H 10.949869 31.513913 20.724326 -0.000004 -0.000033 -0.000032 df H 20.668715 30.882879 23.095536 0.000020 -0.000042 -0.000045 df H 23.439794 29.054547 22.373596 0.000050 -0.000128 -0.000059 df H 20.416651 27.561916 22.413271 0.000026 0.000011 -0.000007 df H 22.814150 31.897213 4.288177 -0.000011 0.000002 0.000069 df H 22.423781 28.528937 4.334189 0.000081 0.000003 0.000112 df H 25.346314 29.889671 5.335459 0.000039 0.000028 0.000012 df H 11.155445 27.666802 4.076109 -0.000008 -0.000055 -0.000082 df H 14.435049 26.905695 3.836147 -0.000013 -0.000089 -0.000023 df H 13.387368 30.073433 3.194847 0.000018 0.000001 -0.000086 df H 21.976338 24.715522 2.436817 -0.000018 -0.000022 -0.000005 df H 20.298103 24.613458 5.409453 -0.000041 -0.000012 0.000058 df H 19.767863 22.222947 3.084628 -0.000100 0.000011 0.000152 df H 29.739291 29.718211 6.639950 -0.000061 -0.000031 -0.000076 df H 31.097528 30.577119 9.622252 -0.000045 0.000030 -0.000013 df H 27.726871 30.332540 9.321942 0.000023 0.000016 -0.000060 df H 26.408961 30.343963 17.992397 -0.000034 0.000096 -0.000025 df H 29.739995 31.000579 18.087750 -0.000134 0.000109 -0.000227 df H 28.110384 30.131192 20.928756 -0.000190 0.000045 -0.000106 df H 23.472686 17.985149 24.700474 0.000101 -0.000148 -0.000274 df H 25.880997 20.349751 24.857426 0.000069 0.000017 -0.000021 df H 25.909224 18.046812 22.344283 -0.000134 -0.000141 0.000042 df H 32.159249 22.133227 20.542519 -0.000405 0.000280 0.000049 df H 33.070752 19.116250 21.823605 -0.000069 0.000089 -0.000169 df H 29.864391 20.217273 22.097918 -0.000455 0.000475 -0.000094 df H 24.212419 9.508307 22.535657 -0.000394 -0.000289 0.000320 df H 24.680666 12.838434 22.778063 -0.000766 -0.000384 -0.000479 df H 27.189998 10.710247 23.631315 -0.000682 -0.000721 -0.000404 df H 25.938480 7.236999 5.677659 -0.000105 0.000089 0.000004 df H 28.881423 8.598384 4.643060 0.000008 0.000085 -0.000029 df H 26.045600 10.459127 4.652103 0.000088 0.000023 -0.000048 df H 31.430644 21.181677 5.607959 -0.000018 0.000031 -0.000009 df H 29.106139 18.863238 4.776499 -0.000044 0.000206 0.000103 df H 32.412416 18.106129 4.546937 -0.000000 0.000024 0.000082 df H 23.907280 14.630503 5.654635 0.000091 -0.000209 -0.000062 df H 22.456264 16.512754 3.251746 0.000024 -0.000015 0.000064 df H 23.422739 13.337722 2.538267 -0.000003 -0.000085 0.000051 df H 16.267984 4.764383 8.760368 0.000026 -0.000040 0.000057 df H 18.222637 1.990053 8.979249 -0.000001 -0.000051 0.000014 df H 18.044293 3.710357 6.061832 -0.000006 -0.000023 0.000009 df H 24.867509 6.248982 18.194493 -0.000096 -0.000085 0.000046 df H 24.047970 2.964461 17.964604 0.000180 -0.000047 0.000026 df H 23.571605 4.619325 20.885104 -0.000035 -0.000049 0.000064 df H 21.281037 15.007424 22.229709 0.000112 -0.000198 0.000089 df H 19.778329 13.707734 24.997873 0.000064 -0.000147 0.000245 df H 18.673512 16.633038 23.636362 -0.000086 -0.000179 0.000006 df binding energy -20.8313757Ha -566.85082eV -13072.147kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3209720Ha Electrostatic = 5.2445631Ha Exchange-correlation = 7.3469242Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4078133Ha ===================== Total DFT-D energy = -18979.0137858Ha Total Energy Binding E Time Iter Ef -18979.013786Ha -20.8313757Ha 85.7m 15 Df binding energy extrapolated to T=0K -20.8313757 Ha -566.85082 eV Evaluating last optimization step: Predicted energy change = -0.000163 Ha Actual energy change = -0.000246 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.616741 10.732427 9.343565 2 S 7.507244 11.475425 11.345450 3 Au 8.887048 11.032268 4.557835 4 S 7.586440 11.194234 2.490320 5 Au 9.580212 12.747945 6.935617 6 Au 11.570477 13.977003 8.545865 7 Au 7.358031 13.494200 5.362109 8 Au 7.674742 8.164607 6.734293 9 Au 5.686495 9.333861 8.373323 10 Au 8.040949 5.781885 5.268537 11 Au 12.275483 11.750505 7.102756 12 Au 14.120906 10.456438 8.629186 13 Au 11.818219 14.005124 5.685440 14 Au 14.501607 10.352099 5.830297 15 Au 7.166843 11.075927 6.839563 16 S 4.381157 8.145528 9.990147 17 S 16.461955 9.564446 4.712697 18 Au 12.533091 8.682198 6.996353 19 Au 11.369838 10.155293 9.389305 20 S 12.004557 11.286433 11.491224 21 Au 11.658300 10.343372 4.718617 22 S 12.572010 11.391012 2.723719 23 Au 12.412971 6.313508 8.578112 24 S 11.726057 16.115238 4.527774 25 S 11.175836 15.957099 9.850220 26 Au 10.356841 6.687754 6.768482 27 S 14.192195 5.814294 10.107165 28 Au 12.784406 6.215900 5.717061 29 S 14.719520 5.196502 4.711725 30 S 16.365976 9.913430 9.424928 31 Au 8.238011 5.602266 8.065487 32 S 6.450539 4.112480 8.734091 33 S 6.618075 4.611426 3.719088 34 S 7.090265 15.505099 4.070506 35 Au 9.366782 8.081810 9.122949 36 S 9.106954 6.924347 11.249016 37 Au 9.648734 8.320470 4.557362 38 S 10.317924 7.108919 2.553750 39 Au 7.115942 13.450380 8.170661 40 Au 5.492575 9.441184 5.509223 41 S 3.721558 8.256549 4.364467 42 S 6.574334 15.687463 8.910367 43 Au 5.429370 6.139051 9.357300 44 Au 5.191942 6.465743 4.006456 45 Au 8.870253 15.800808 9.398420 46 Au 9.407573 15.796496 4.325736 47 Au 15.251072 7.888584 9.831670 48 Au 15.546541 7.400527 4.657774 49 Au 10.648068 5.159954 3.844225 50 S 11.010408 3.032514 4.794096 51 Au 10.827404 3.212531 7.123733 52 Au 10.167740 5.049950 10.290851 53 S 10.738454 2.917253 9.454262 54 Au 13.981452 12.758788 4.026268 55 S 15.795775 13.867474 5.043531 56 Au 15.386711 13.853548 7.353812 57 Au 13.558555 12.716895 10.444767 58 S 15.362484 14.034735 9.693053 59 Au 5.623585 11.795749 3.650469 60 S 3.554839 12.472420 4.559790 61 Au 3.744343 12.444511 6.900367 62 Au 5.541041 12.040845 10.198238 63 S 3.480953 12.623589 9.221747 64 Au 9.952666 9.857513 6.975548 65 C 3.420700 8.991094 2.709820 66 C 7.349161 4.848850 2.049403 67 C 5.152704 8.519963 11.616087 68 C 6.865583 3.277249 10.318648 69 C 2.291953 11.307002 9.686863 70 C 3.416306 14.257485 4.147293 71 C 7.329009 9.460818 1.941079 72 C 8.389044 12.997800 11.846510 73 C 5.719632 15.669818 10.535938 74 C 11.336122 15.511383 11.625914 75 C 12.325122 15.950923 2.797295 76 C 6.922402 15.019189 2.305109 77 C 11.210523 12.430728 2.069718 78 C 15.634147 15.642574 4.603082 79 C 14.929136 15.791797 9.989922 80 C 13.077885 10.165138 12.477293 81 C 16.696438 10.680621 11.060944 82 C 13.547300 5.842745 11.823892 83 C 14.334500 4.741639 2.973533 84 C 16.391905 10.138081 2.969970 85 C 11.989877 7.721709 2.118040 86 C 9.539157 2.049027 4.301937 87 C 12.458904 2.532728 9.958014 88 C 10.315381 7.815473 12.296423 89 H 2.858406 8.264281 2.109739 90 H 4.355394 9.259263 2.207183 91 H 2.818402 9.895228 2.865564 92 H 6.601850 4.530633 1.310811 93 H 8.241227 4.212944 1.981842 94 H 7.633752 5.891824 1.875171 95 H 6.244786 8.454110 11.561278 96 H 4.766331 7.798429 12.347746 97 H 4.856182 9.539197 11.897907 98 H 7.582603 2.478522 10.091688 99 H 5.938464 2.846630 10.719138 100 H 7.305414 3.972155 11.041227 101 H 2.163824 11.347759 10.775910 102 H 2.649866 10.316946 9.386344 103 H 1.339251 11.535544 9.192973 104 H 2.491509 14.630578 4.605021 105 H 3.347973 14.342038 3.055226 106 H 4.277447 14.823108 4.520531 107 H 6.987696 8.826028 2.767534 108 H 8.289353 9.085053 1.565966 109 H 6.588849 9.470040 1.130704 110 H 8.526206 13.686299 11.001116 111 H 9.369001 12.673343 12.220974 112 H 7.823146 13.484826 12.651107 113 H 6.154447 14.932084 11.217719 114 H 4.668906 15.416187 10.348029 115 H 5.794421 16.676444 10.966841 116 H 10.937413 16.342516 12.221631 117 H 12.403805 15.375004 11.839597 118 H 10.804027 14.585138 11.860592 119 H 12.072728 16.879278 2.269206 120 H 11.866154 15.096863 2.293554 121 H 13.412692 15.816933 2.823403 122 H 5.903207 14.640641 2.156984 123 H 7.638699 14.237880 2.030001 124 H 7.084290 15.914175 1.690640 125 H 11.629377 13.078891 1.289508 126 H 10.741293 13.024881 2.862559 127 H 10.460703 11.759877 1.632315 128 H 15.737355 15.726200 3.513710 129 H 16.456103 16.180715 5.091877 130 H 14.672429 16.051289 4.932959 131 H 13.975020 16.057334 9.521166 132 H 15.737728 16.404800 9.571625 133 H 14.875375 15.944740 11.075021 134 H 12.421210 9.517331 13.070928 135 H 13.695634 10.768624 13.153983 136 H 13.710571 9.549962 11.824085 137 H 17.017942 11.712399 10.870633 138 H 17.500288 10.115884 11.548555 139 H 15.803555 10.698520 11.693715 140 H 12.812660 5.031579 11.925356 141 H 13.060446 6.793807 12.053632 142 H 14.388327 5.667619 12.505153 143 H 13.726052 3.829655 3.004488 144 H 15.283391 4.550069 2.457002 145 H 13.782738 5.534732 2.461787 146 H 16.632380 11.208861 2.967604 147 H 15.402305 9.981996 2.527615 148 H 17.151912 9.581351 2.406136 149 H 12.651188 7.742129 2.992304 150 H 11.883343 8.738173 1.720750 151 H 12.394780 7.058018 1.343193 152 H 8.608646 2.521203 4.635787 153 H 9.643004 1.053090 4.751614 154 H 9.548628 1.963436 3.207784 155 H 13.159319 3.306819 9.628111 156 H 12.725637 1.568725 9.506459 157 H 12.473556 2.444441 11.051921 158 H 11.261440 7.941587 11.763455 159 H 10.466241 7.253820 13.228305 160 H 9.881597 8.801824 12.507824 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000167 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.220885 Norm of Displacement of Cartesian Coordinates: 0.361144 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 194 -18979.0137858 -0.0002460 0.000936 0.113236 Step 194 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.246001E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.936273E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.113236E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.605482Ha -20.4230718Ha 1.48E-02 85.7m 1 Ef -18978.599103Ha -20.4166931Ha 1.16E-02 85.8m 2 Ef -18978.607156Ha -20.4247459Ha 2.56E-03 85.8m 3 Ef -18978.606406Ha -20.4239963Ha 1.24E-03 85.8m 4 Ef -18978.606295Ha -20.4238854Ha 8.48E-04 85.8m 5 Ef -18978.606250Ha -20.4238402Ha 5.46E-04 85.8m 6 Ef -18978.606248Ha -20.4238375Ha 9.22E-05 85.9m 7 Ef -18978.606266Ha -20.4238562Ha 4.27E-05 85.9m 8 Ef -18978.606273Ha -20.4238631Ha 2.16E-05 85.9m 9 Ef -18978.606275Ha -20.4238649Ha 1.23E-05 85.9m 10 Ef -18978.606276Ha -20.4238656Ha 6.32E-06 85.9m 11 Ef -18978.606276Ha -20.4238656Ha 2.72E-06 86.0m 12 Ef -18978.606276Ha -20.4238655Ha 1.48E-06 86.0m 13 Ef -18978.606276Ha -20.4238655Ha 8.61E-07 86.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16986Ha -4.622eV Energy of Lowest Unoccupied Molecular Orbital: -0.12117Ha -3.297eV 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 16.285722 20.295736 17.658855 0.001061 -0.006697 0.002291 df S 14.193226 21.710462 21.445759 -0.000687 0.002706 -0.001658 df Au 16.786681 20.842958 8.613565 0.000200 -0.000005 -0.000994 df S 14.340769 21.150271 4.701951 -0.000026 -0.000213 -0.000079 df Au 18.099134 24.088085 13.111636 -0.002195 0.000537 -0.000760 df Au 21.859147 26.428327 16.141464 0.000438 0.001981 0.001421 df Au 13.914163 25.501202 10.124313 -0.000001 0.002317 0.000011 df Au 14.491687 15.432636 12.729680 0.001505 0.002099 0.000987 df Au 10.737164 17.637831 15.818945 -0.001780 -0.003095 0.000486 df Au 15.196578 10.923967 9.965700 -0.005116 -0.003309 -0.000329 df Au 23.196815 22.215127 13.423894 -0.000425 0.000465 0.000355 df Au 26.686033 19.766621 16.306492 -0.006764 0.002375 -0.001304 df Au 22.320408 26.468254 10.742926 -0.000218 -0.003056 0.000248 df Au 27.391196 19.567642 11.017832 0.006947 -0.002180 0.000554 df Au 13.541503 20.929406 12.929503 -0.001405 0.001218 -0.000650 df S 8.278833 15.386917 18.875032 -0.001179 0.000218 -0.000557 df S 31.102564 18.082850 8.903700 -0.000398 0.000312 -0.000300 df Au 23.675914 16.416360 13.241357 -0.000102 0.001525 -0.001899 df Au 21.488441 19.186033 17.761568 0.000304 0.000012 -0.000201 df S 22.672241 21.329276 21.727303 -0.000363 0.000400 0.000320 df Au 22.021363 19.545350 8.921964 0.000682 0.000637 -0.000847 df S 23.760382 21.520469 5.154174 -0.000063 -0.000544 0.000279 df Au 23.457215 11.940445 16.228224 0.003686 -0.002560 0.001657 df S 22.144053 30.453039 8.550585 0.000109 -0.000211 0.000015 df S 21.114297 30.171422 18.596796 0.000066 0.000351 -0.000439 df Au 19.557369 12.662354 12.817207 -0.001112 -0.002676 -0.001568 df S 26.830957 10.970537 19.106907 0.000862 -0.000377 0.000407 df Au 24.142606 11.750490 10.825360 -0.005043 0.002583 0.000311 df S 27.804375 9.828476 8.926028 0.000044 0.000049 0.000516 df S 30.926508 18.736937 17.822777 0.000162 -0.000074 0.000555 df Au 15.554469 10.592502 15.249879 0.006123 0.003298 0.000262 df S 12.179370 7.761707 16.498809 -0.000479 -0.000030 -0.000259 df S 12.503840 8.721548 7.035370 -0.000355 -0.000256 0.000152 df S 13.383783 29.304708 7.684933 -0.000027 -0.000301 0.000214 df Au 17.694258 15.284217 17.267019 -0.000314 0.000626 0.000226 df S 17.239048 13.065069 21.273251 -0.000331 -0.000070 0.000264 df Au 18.220584 15.718222 8.615919 -0.000757 0.000052 0.000141 df S 19.495554 13.427627 4.830405 0.000247 0.000374 -0.000109 df Au 13.439396 25.428527 15.431690 0.000295 -0.001965 0.000215 df Au 10.376053 17.846199 10.405257 0.004797 0.002916 0.000391 df S 7.039079 15.612374 8.239786 -0.000439 0.000068 -0.000439 df S 12.422365 29.660368 16.818871 0.000226 -0.000296 0.000586 df Au 10.250012 11.590808 17.679547 -0.000393 0.000551 -0.000116 df Au 9.811667 12.222301 7.574471 0.000188 -0.000366 -0.000017 df Au 16.757721 29.876245 17.741087 -0.000447 -0.000301 -0.000718 df Au 17.762575 29.851368 8.171168 -0.000090 0.000263 -0.000075 df Au 28.823280 14.899709 18.594202 -0.000182 -0.000118 -0.000340 df Au 29.365264 13.994274 8.806683 -0.000309 0.000240 0.000044 df Au 20.119569 9.749742 7.270979 -0.000641 0.000315 0.000263 df S 20.799846 5.714717 9.040974 0.000712 -0.000076 -0.000181 df Au 20.462779 6.041374 13.445956 -0.000217 0.000056 -0.000331 df Au 19.220769 9.519878 19.438703 -0.000325 0.000424 -0.000140 df S 20.297119 5.492409 17.849552 0.000034 -0.000082 0.000393 df Au 26.414307 24.120615 7.613078 -0.000116 0.000236 0.000139 df S 29.846485 26.218652 9.532690 0.000173 -0.000183 -0.000157 df Au 29.068227 26.178185 13.895078 -0.000088 -0.000355 -0.000167 df Au 25.606389 24.026195 19.727717 -0.000096 -0.000343 -0.000475 df S 29.022423 26.509390 18.314302 0.000218 0.000352 0.000378 df Au 10.631846 22.290236 6.888458 -0.000026 -0.000151 -0.000009 df S 6.725051 23.571726 8.609015 0.000135 0.000197 -0.000442 df Au 7.085455 23.513251 13.034895 0.000031 -0.000202 0.000251 df Au 10.477706 22.761278 19.278797 0.000407 0.001675 0.000466 df S 6.584756 23.850174 17.425501 -0.000001 -0.001200 0.000379 df Au 18.798021 18.631235 13.185180 0.001786 -0.000358 0.000572 df C 6.466402 16.989828 5.107602 0.000204 -0.000344 -0.000366 df C 13.885846 9.171770 3.880152 0.000077 0.000168 -0.000073 df C 9.748041 16.096749 21.943542 0.000125 -0.000191 -0.000290 df C 12.966660 6.184437 19.494144 -0.000196 -0.000296 0.000449 df C 4.342957 21.358844 18.304110 0.000208 0.000267 -0.000161 df C 6.458517 26.944225 7.832658 -0.000314 0.000258 0.000027 df C 13.847232 17.875365 3.664187 -0.000160 0.000055 -0.000147 df C 15.847030 24.598927 22.378070 -0.000429 -0.000473 0.000190 df C 10.802048 29.631618 19.888293 0.000006 0.000055 0.000029 df C 21.412097 29.333523 21.954031 -0.000197 0.000125 0.000265 df C 23.273833 30.139952 5.280184 -0.000117 0.000056 -0.000034 df C 13.064471 28.390601 4.347908 0.000180 0.000165 0.000351 df C 21.188432 23.481432 3.909328 0.000120 0.000080 -0.000107 df C 29.541314 29.575175 8.707530 0.000137 0.000446 -0.000291 df C 28.231546 29.830586 18.896592 0.000430 -0.000461 0.000036 df C 24.712243 19.224056 23.594190 0.000290 0.000666 0.000279 df C 31.544486 20.201952 20.909217 0.000775 -0.000139 0.000757 df C 25.633124 10.988797 22.358892 0.002515 0.001120 0.000196 df C 27.079567 8.957435 5.642125 -0.000102 -0.000230 -0.000500 df C 30.973903 19.172492 5.613156 0.000220 -0.000423 0.000384 df C 22.656891 14.590871 4.019900 -0.000206 0.000147 0.000130 df C 18.009777 3.871818 8.109206 -0.000070 0.000034 -0.000062 df C 23.548448 4.762944 18.803376 0.000225 -0.000089 0.000352 df C 19.558704 14.719745 23.236499 0.000176 0.000163 -0.000159 df H 5.398494 15.612258 3.983567 -0.000136 0.000118 0.000081 df H 8.231853 17.486889 4.152018 0.000063 0.000152 0.000177 df H 5.331688 18.700795 5.398400 -0.000081 0.000038 -0.000010 df H 12.471738 8.577750 2.483392 0.000005 0.000010 -0.000011 df H 15.567680 7.964601 3.750592 -0.000039 -0.000019 -0.000028 df H 14.430189 11.141542 3.554083 -0.000003 0.000005 -0.000020 df H 11.811151 15.964579 21.835088 -0.000019 0.000003 0.000013 df H 9.017585 14.738848 23.331627 0.000032 -0.000073 0.000101 df H 9.195227 18.025751 22.472957 -0.000040 0.000057 0.000081 df H 14.325117 4.678401 19.064963 -0.000006 0.000024 -0.000013 df H 11.216184 5.367325 20.250134 -0.000062 0.000098 -0.000160 df H 13.795071 7.499774 20.858942 0.000088 0.000044 -0.000063 df H 4.101405 21.433452 20.362228 -0.000054 -0.000027 0.000014 df H 5.021164 19.489088 17.734679 -0.000025 0.000051 0.000037 df H 2.541195 21.788691 17.372598 -0.000015 0.000091 0.000040 df H 4.706808 27.644282 8.693491 0.000072 -0.000069 -0.000006 df H 6.334362 27.105638 5.768757 0.000094 -0.000043 -0.000015 df H 8.081672 28.016059 8.543204 0.000058 -0.000000 -0.000026 df H 13.198125 16.678113 5.226250 0.000039 -0.000044 0.000066 df H 15.661193 17.159459 2.958996 0.000017 -0.000023 0.000060 df H 12.450495 17.895502 2.131264 0.000003 0.000015 0.000028 df H 16.101258 25.894483 20.775154 0.000078 0.000003 -0.000017 df H 17.702341 23.998065 23.086762 0.000059 0.000069 -0.000137 df H 14.773941 25.521941 23.894115 -0.000011 0.000060 -0.000076 df H 11.622199 28.240475 21.180583 -0.000040 -0.000049 -0.000026 df H 8.817561 29.149792 19.530113 0.000016 0.000016 -0.000021 df H 10.940146 31.535286 20.699937 -0.000003 -0.000022 0.000006 df H 20.651602 30.902747 23.076907 0.000036 -0.000032 -0.000051 df H 23.429419 29.081965 22.362666 0.000012 -0.000133 -0.000039 df H 20.411185 27.580321 22.396168 0.000044 0.000008 -0.000027 df H 22.803954 31.897831 4.284938 -0.000005 0.000016 0.000088 df H 22.399632 28.530905 4.325449 0.000043 -0.000077 0.000034 df H 25.328235 29.879331 5.328149 0.000039 0.000086 0.000001 df H 11.137476 27.677787 4.068444 -0.000025 -0.000018 -0.000090 df H 14.416223 26.914078 3.824102 -0.000068 -0.000063 -0.000027 df H 13.369803 30.083876 3.189492 -0.000020 0.000014 -0.000049 df H 21.982858 24.706519 2.436662 -0.000021 0.000017 0.000010 df H 20.298083 24.604750 5.404819 -0.000001 -0.000022 0.000036 df H 19.773839 22.212715 3.080280 -0.000116 0.000031 0.000144 df H 29.738059 29.735276 6.649421 0.000010 -0.000119 -0.000027 df H 31.095508 30.588424 9.633695 -0.000013 -0.000031 -0.000003 df H 27.724082 30.346422 9.332169 0.000086 -0.000028 -0.000006 df H 26.434056 30.356222 18.012940 0.000003 0.000115 -0.000057 df H 29.771071 30.979907 18.114950 -0.000102 0.000082 -0.000216 df H 28.133494 30.107875 20.949143 -0.000074 0.000080 -0.000050 df H 23.478628 18.006974 24.732626 0.000119 -0.000214 -0.000248 df H 25.890365 20.372385 24.855659 0.000111 -0.000041 -0.000112 df H 25.898591 18.050939 22.360051 -0.000094 -0.000252 0.000008 df H 32.146452 22.150979 20.540537 -0.000346 0.000069 -0.000029 df H 33.066558 19.141176 21.833264 -0.000113 0.000007 -0.000199 df H 29.857284 20.229913 22.103826 -0.000253 0.000261 -0.000236 df H 24.204149 9.491258 22.526161 -0.000602 -0.000160 0.000190 df H 24.761210 12.799577 22.836966 -0.000709 -0.000357 -0.000441 df H 27.221522 10.597011 23.630151 -0.000711 -0.000478 -0.000473 df H 25.926939 7.235970 5.704828 -0.000168 0.000085 -0.000007 df H 28.874057 8.589773 4.670724 0.000021 0.000056 0.000005 df H 26.039659 10.454577 4.669811 0.000048 0.000002 0.000002 df H 31.422789 21.197257 5.613240 -0.000015 0.000031 -0.000027 df H 29.106482 18.875104 4.771770 -0.000102 0.000239 0.000067 df H 32.415890 18.127489 4.548548 0.000030 0.000055 0.000096 df H 23.899254 14.633684 5.677473 0.000098 -0.000207 -0.000074 df H 22.455766 16.510545 3.266193 0.000043 -0.000020 0.000083 df H 23.432351 13.336951 2.560866 0.000015 -0.000070 0.000077 df H 16.255854 4.770576 8.743449 0.000015 -0.000060 0.000036 df H 18.196947 1.987203 8.955338 -0.000030 -0.000033 0.000073 df H 18.024538 3.714845 6.041194 -0.000029 -0.000003 0.000009 df H 24.874940 6.220487 18.172180 0.000018 -0.000049 -0.000096 df H 24.046165 2.937296 17.955295 0.000119 0.000041 -0.000054 df H 23.575448 4.605851 20.870894 -0.000111 0.000018 -0.000008 df H 21.341405 14.936398 22.215544 0.000026 -0.000173 0.000135 df H 19.842892 13.651834 24.992841 -0.000009 -0.000046 0.000036 df H 18.764550 16.593192 23.644658 -0.000114 -0.000053 0.000000 df binding energy -20.8316016Ha -566.85696eV -13072.288kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2894475Ha Electrostatic = 5.2147681Ha Exchange-correlation = 7.3448915Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4077360Ha ===================== Total DFT-D energy = -18979.0140116Ha Total Energy Binding E Time Iter Ef -18979.014012Ha -20.8316016Ha 86.1m 15 Df binding energy extrapolated to T=0K -20.8316016 Ha -566.85696 eV Evaluating last optimization step: Predicted energy change = -0.000167 Ha Actual energy change = -0.000226 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.618033 10.740041 9.344664 2 S 7.510732 11.488682 11.348607 3 Au 8.883129 11.029619 4.558102 4 S 7.588808 11.192241 2.488165 5 Au 9.577649 12.746866 6.938379 6 Au 11.567363 13.985268 8.541695 7 Au 7.363058 13.494655 5.357555 8 Au 7.668671 8.166599 6.736257 9 Au 5.681862 9.333538 8.371025 10 Au 8.041683 5.780715 5.273621 11 Au 12.275226 11.755739 7.103619 12 Au 14.121640 10.460045 8.629024 13 Au 11.811451 14.006397 5.684912 14 Au 14.494797 10.354750 5.830385 15 Au 7.165855 11.075365 6.841998 16 S 4.380970 8.142406 9.988237 17 S 16.458768 9.569032 4.711635 18 Au 12.528754 8.687164 7.007024 19 Au 11.371193 10.152812 9.399017 20 S 11.997633 11.286967 11.497594 21 Au 11.653204 10.342954 4.721300 22 S 12.573453 11.388142 2.727472 23 Au 12.413024 6.318611 8.587606 24 S 11.718128 16.115054 4.524775 25 S 11.173205 15.966029 9.841001 26 Au 10.349314 6.700629 6.782574 27 S 14.198331 5.805358 10.110940 28 Au 12.775717 6.218092 5.728534 29 S 14.713442 5.201006 4.723451 30 S 16.365603 9.915160 9.431408 31 Au 8.231071 5.605311 8.069889 32 S 6.445045 4.107318 8.730794 33 S 6.616747 4.615244 3.722957 34 S 7.082393 15.507384 4.066691 35 Au 9.363398 8.088059 9.137313 36 S 9.122511 6.913737 11.257320 37 Au 9.641918 8.317725 4.559348 38 S 10.316603 7.105594 2.556140 39 Au 7.111822 13.456197 8.166099 40 Au 5.490771 9.443802 5.506225 41 S 3.724920 8.261713 4.360307 42 S 6.573633 15.695591 8.900163 43 Au 5.424073 6.133591 9.355613 44 Au 5.192111 6.467763 4.008238 45 Au 8.867804 15.809828 9.388179 46 Au 9.399550 15.796664 4.323996 47 Au 15.252623 7.884587 9.839628 48 Au 15.539428 7.405451 4.660296 49 Au 10.646817 5.159341 3.847637 50 S 11.006804 3.024098 4.784278 51 Au 10.828437 3.196957 7.115293 52 Au 10.171193 5.037702 10.286519 53 S 10.740773 2.906457 9.445576 54 Au 13.977849 12.764080 4.028667 55 S 15.794080 13.874313 5.044482 56 Au 15.382243 13.852899 7.352959 57 Au 13.550317 12.714115 10.439458 58 S 15.358005 14.028165 9.691511 59 Au 5.626131 11.795485 3.645215 60 S 3.558743 12.473620 4.555695 61 Au 3.749461 12.442677 6.897769 62 Au 5.544563 12.044749 10.201900 63 S 3.484503 12.620969 9.221178 64 Au 9.947485 9.859225 6.977297 65 C 3.421873 8.990630 2.702827 66 C 7.348073 4.853492 2.053288 67 C 5.158441 8.518033 11.612022 68 C 6.861661 3.272663 10.315857 69 C 2.298194 11.302614 9.686118 70 C 3.417700 14.258270 4.144864 71 C 7.327640 9.459236 1.939004 72 C 8.385887 13.017192 11.841964 73 C 5.716198 15.680377 10.524431 74 C 11.330794 15.522632 11.617573 75 C 12.315982 15.949376 2.794153 76 C 6.913421 15.023659 2.300814 77 C 11.212435 12.425839 2.068727 78 C 15.632590 15.650508 4.607827 79 C 14.939491 15.785666 9.999646 80 C 13.077156 10.172932 12.485508 81 C 16.692623 10.690413 11.064681 82 C 13.564465 5.815021 11.831816 83 C 14.329889 4.740070 2.985684 84 C 16.390684 10.145646 2.970354 85 C 11.989510 7.721157 2.127239 86 C 9.530363 2.048878 4.291207 87 C 12.461302 2.520441 9.950318 88 C 10.350020 7.789354 12.296226 89 H 2.856760 8.261651 2.108013 90 H 4.356109 9.253663 2.197153 91 H 2.821408 9.896035 2.856710 92 H 6.599759 4.539150 1.314154 93 H 8.238061 4.214685 1.984728 94 H 7.636127 5.895850 1.880739 95 H 6.250192 8.448091 11.554631 96 H 4.771901 7.799463 12.346565 97 H 4.865905 9.538817 11.892177 98 H 7.580526 2.475703 10.088744 99 H 5.935349 2.840266 10.715909 100 H 7.300037 3.968710 11.038077 101 H 2.170370 11.342094 10.775227 102 H 2.657086 10.313181 9.384788 103 H 1.344743 11.530078 9.193183 104 H 2.490735 14.628724 4.600397 105 H 3.352000 14.343686 3.052695 106 H 4.276636 14.825460 4.520869 107 H 6.984147 8.825678 2.765613 108 H 8.287547 9.080395 1.565833 109 H 6.588518 9.469892 1.127816 110 H 8.520419 13.702770 10.993738 111 H 9.367676 12.699229 12.216989 112 H 7.818033 13.505630 12.644221 113 H 6.150203 14.944216 11.208282 114 H 4.666052 15.425406 10.334891 115 H 5.789276 16.687755 10.953935 116 H 10.928357 16.353030 12.211773 117 H 12.398315 15.389513 11.833813 118 H 10.801134 14.594877 11.851542 119 H 12.067333 16.879605 2.267491 120 H 11.853375 15.097905 2.288929 121 H 13.403125 15.811461 2.819535 122 H 5.893698 14.646454 2.152928 123 H 7.628736 14.242317 2.023627 124 H 7.074995 15.919702 1.687807 125 H 11.632827 13.074127 1.289426 126 H 10.741283 13.020273 2.860107 127 H 10.463865 11.754463 1.630014 128 H 15.736703 15.735230 3.518722 129 H 16.455034 16.186697 5.097932 130 H 14.670953 16.058635 4.938371 131 H 13.988300 16.063821 9.532038 132 H 15.754172 16.393861 9.586019 133 H 14.887604 15.932401 11.085809 134 H 12.424355 9.528880 13.087942 135 H 13.700591 10.780602 13.153048 136 H 13.704944 9.552146 11.832430 137 H 17.011170 11.721793 10.869584 138 H 17.498069 10.129074 11.553666 139 H 15.799794 10.705209 11.696841 140 H 12.808284 5.022557 11.920331 141 H 13.103068 6.773245 12.084802 142 H 14.405009 5.607697 12.504538 143 H 13.719945 3.829111 3.018865 144 H 15.279493 4.545512 2.471641 145 H 13.779594 5.532324 2.471157 146 H 16.628224 11.217106 2.970398 147 H 15.402487 9.988275 2.525112 148 H 17.153750 9.592654 2.406988 149 H 12.646940 7.743812 3.004390 150 H 11.883080 8.737004 1.728395 151 H 12.399866 7.057611 1.355152 152 H 8.602227 2.524480 4.626834 153 H 9.629410 1.051582 4.738961 154 H 9.538175 1.965811 3.196862 155 H 13.163251 3.291740 9.616303 156 H 12.724682 1.554350 9.501533 157 H 12.475590 2.437311 11.044402 158 H 11.293385 7.904001 11.755960 159 H 10.500406 7.224239 13.225642 160 H 9.929772 8.780739 12.512214 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000121 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.112463 Norm of Displacement of Cartesian Coordinates: 0.155913 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 195 -18979.0140116 -0.0002258 0.000740 0.027616 Step 195 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.225845E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.740105E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.276161E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.606221Ha -20.4238109Ha 1.48E-02 86.2m 1 Ef -18978.599234Ha -20.4168235Ha 1.16E-02 86.3m 2 Ef -18978.607249Ha -20.4248390Ha 2.55E-03 86.3m 3 Ef -18978.606517Ha -20.4241070Ha 1.23E-03 86.3m 4 Ef -18978.606411Ha -20.4240008Ha 8.59E-04 86.3m 5 Ef -18978.606369Ha -20.4239590Ha 5.85E-04 86.3m 6 Ef -18978.606363Ha -20.4239531Ha 9.11E-05 86.4m 7 Ef -18978.606383Ha -20.4239730Ha 4.01E-05 86.4m 8 Ef -18978.606388Ha -20.4239780Ha 1.94E-05 86.4m 9 Ef -18978.606390Ha -20.4239796Ha 1.12E-05 86.4m 10 Ef -18978.606390Ha -20.4239802Ha 6.43E-06 86.4m 11 Ef -18978.606391Ha -20.4239809Ha 2.55E-06 86.5m 12 Ef -18978.606391Ha -20.4239812Ha 1.21E-06 86.5m 13 Ef -18978.606391Ha -20.4239813Ha 7.46E-07 86.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16985Ha -4.622eV Energy of Lowest Unoccupied Molecular Orbital: -0.12117Ha -3.297eV 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 16.295375 20.303957 17.661475 0.001114 -0.006626 0.002214 df S 14.184866 21.716707 21.442363 -0.001052 0.002665 -0.001508 df Au 16.782893 20.840203 8.616246 0.000165 -0.000025 -0.000952 df S 14.341809 21.154851 4.703608 -0.000106 -0.000100 -0.000014 df Au 18.099004 24.086035 13.115817 -0.002261 0.000481 -0.000777 df Au 21.859500 26.434667 16.138324 0.000438 0.002127 0.001373 df Au 13.919261 25.501490 10.124135 0.000176 0.002304 0.000068 df Au 14.487438 15.432332 12.731791 0.001324 0.002141 0.000859 df Au 10.736577 17.634069 15.821276 -0.001737 -0.003195 0.000508 df Au 15.197950 10.921839 9.971928 -0.005149 -0.003340 -0.000219 df Au 23.198081 22.219097 13.423825 -0.000347 0.000646 0.000221 df Au 26.690398 19.768530 16.302978 -0.006893 0.002365 -0.001482 df Au 22.315420 26.469967 10.742667 -0.000258 -0.003118 0.000353 df Au 27.387782 19.568635 11.015989 0.006753 -0.002043 0.000685 df Au 13.542631 20.928174 12.934959 -0.001241 0.001136 -0.000682 df S 8.285986 15.379356 18.880022 -0.001121 0.000197 -0.000610 df S 31.101451 18.087631 8.896841 -0.000178 0.000280 -0.000317 df Au 23.673284 16.420927 13.249806 -0.000130 0.001638 -0.001722 df Au 21.498755 19.174934 17.764675 0.000609 -0.000103 0.000062 df S 22.662377 21.321360 21.731818 -0.000544 0.000102 0.000342 df Au 22.016912 19.544394 8.924093 0.000660 0.000634 -0.000831 df S 23.759479 21.518078 5.156347 -0.000067 -0.000570 0.000201 df Au 23.457688 11.946587 16.237240 0.003728 -0.002468 0.001684 df S 22.140199 30.455065 8.550540 0.000078 -0.000149 -0.000012 df S 21.120525 30.177556 18.592886 0.000085 0.000275 -0.000493 df Au 19.551201 12.672895 12.828230 -0.001436 -0.002543 -0.001609 df S 26.834461 10.972817 19.113311 0.000983 -0.000450 0.000363 df Au 24.134487 11.753159 10.833352 -0.005013 0.002639 0.000356 df S 27.799194 9.834052 8.933539 0.000102 -0.000009 0.000436 df S 30.933610 18.740446 17.816741 0.000458 0.000151 0.000557 df Au 15.549587 10.592945 15.253692 0.006085 0.003291 0.000141 df S 12.177721 7.752651 16.493265 -0.000564 -0.000047 -0.000274 df S 12.503989 8.725346 7.039170 -0.000414 -0.000071 0.000171 df S 13.379901 29.308143 7.687650 0.000004 -0.000163 0.000112 df Au 17.689237 15.286915 17.278256 -0.000214 0.000629 0.000337 df S 17.247297 13.056609 21.280720 -0.000372 -0.000069 0.000420 df Au 18.217288 15.714262 8.618003 -0.000768 0.000019 0.000274 df S 19.495528 13.421255 4.832814 0.000212 0.000175 -0.000141 df Au 13.440775 25.432299 15.431871 0.000244 -0.001973 0.000376 df Au 10.376122 17.847990 10.406239 0.004620 0.002586 0.000296 df S 7.044118 15.617562 8.239650 -0.000088 0.000128 -0.000281 df S 12.429013 29.667376 16.814117 0.000278 -0.000237 0.000532 df Au 10.249936 11.580305 17.680266 -0.000413 0.000428 -0.000197 df Au 9.814514 12.226304 7.576312 0.000224 -0.000420 0.000023 df Au 16.763725 29.881255 17.738138 -0.000460 -0.000332 -0.000697 df Au 17.758521 29.852551 8.175338 -0.000108 0.000244 0.000022 df Au 28.826750 14.903084 18.598535 -0.000253 -0.000280 -0.000345 df Au 29.361573 13.998939 8.806575 -0.000323 0.000180 0.000047 df Au 20.118949 9.743728 7.272202 -0.000693 0.000444 0.000172 df S 20.796025 5.704837 9.037265 0.000655 -0.000242 -0.000248 df Au 20.462630 6.028876 13.443103 -0.000219 0.000048 -0.000196 df Au 19.223329 9.510965 19.437984 -0.000245 0.000294 -0.000106 df S 20.297965 5.484463 17.846003 0.000021 -0.000099 0.000305 df Au 26.411523 24.120796 7.615762 -0.000136 0.000208 0.000118 df S 29.844188 26.217788 9.538846 0.000272 -0.000068 -0.000002 df Au 29.061496 26.175555 13.899449 -0.000072 -0.000417 -0.000155 df Au 25.597396 24.019857 19.729984 0.000091 -0.000333 -0.000574 df S 29.012121 26.505210 18.317642 0.000064 0.000537 0.000279 df Au 10.629623 22.294025 6.882015 -0.000042 -0.000200 -0.000131 df S 6.720287 23.575165 8.595224 0.000141 0.000286 -0.000499 df Au 7.079056 23.518059 13.021264 0.000047 -0.000202 0.000176 df Au 10.476231 22.764488 19.264701 0.000701 0.001704 0.000347 df S 6.581868 23.854398 17.413084 -0.000079 -0.001144 0.000490 df Au 18.794495 18.631906 13.186193 0.001672 -0.000244 0.000318 df C 6.466382 16.992362 5.106433 0.000135 -0.000086 -0.000457 df C 13.887708 9.173515 3.884499 0.000036 0.000122 -0.000084 df C 9.760470 16.089694 21.946580 0.000118 -0.000126 -0.000154 df C 12.971675 6.171615 19.484786 -0.000133 -0.000217 0.000459 df C 4.342236 21.361612 18.293712 0.000190 0.000300 -0.000136 df C 6.453457 26.946379 7.816143 -0.000229 0.000159 0.000053 df C 13.848446 17.880075 3.664678 -0.000194 0.000053 -0.000117 df C 15.832432 24.608459 22.377370 -0.000422 -0.000414 0.000148 df C 10.806533 29.639930 19.882699 0.000004 0.000054 0.000040 df C 21.419539 29.339197 21.949749 -0.000146 0.000103 0.000176 df C 23.268093 30.139002 5.279849 -0.000114 0.000020 0.000002 df C 13.057771 28.399123 4.349214 0.000153 0.000088 0.000213 df C 21.188019 23.477133 3.907601 0.000077 0.000041 -0.000080 df C 29.542081 29.574100 8.713040 0.000050 0.000437 -0.000251 df C 28.231086 29.827089 18.904177 0.000314 -0.000491 0.000010 df C 24.704108 19.228302 23.610010 0.000167 0.000700 0.000309 df C 31.553657 20.213094 20.898798 0.000489 0.000284 0.000657 df C 25.640391 10.979303 22.368008 0.001952 0.000484 0.000210 df C 27.076348 8.956318 5.651144 -0.000056 -0.000184 -0.000530 df C 30.964690 19.177244 5.606019 0.000182 -0.000299 0.000325 df C 22.656019 14.590758 4.026325 -0.000129 0.000117 0.000119 df C 18.003569 3.866705 8.104991 -0.000019 0.000033 -0.000050 df C 23.549054 4.753217 18.800338 0.000236 -0.000215 0.000451 df C 19.577035 14.705989 23.236272 0.000243 -0.000029 -0.000109 df H 5.396726 15.612407 3.986862 -0.000088 0.000077 0.000071 df H 8.230125 17.486130 4.146453 0.000010 0.000065 0.000169 df H 5.332232 18.703301 5.397495 -0.000065 -0.000035 0.000013 df H 12.473038 8.582880 2.486978 0.000012 0.000038 -0.000011 df H 15.567294 7.963026 3.755633 -0.000019 -0.000022 -0.000011 df H 14.436271 11.142286 3.559079 0.000015 0.000019 -0.000021 df H 11.823250 15.953486 21.835783 -0.000006 -0.000011 0.000018 df H 9.029053 14.734310 23.336505 0.000036 -0.000068 0.000090 df H 9.211379 18.020041 22.474317 -0.000030 0.000044 0.000055 df H 14.331126 4.667937 19.050575 -0.000018 0.000014 -0.000024 df H 11.224010 5.350814 20.243194 -0.000035 0.000090 -0.000148 df H 13.800909 7.485511 20.850271 0.000062 0.000011 -0.000087 df H 4.103967 21.435221 20.352198 -0.000046 -0.000023 0.000001 df H 5.020210 19.492392 17.722224 -0.000044 0.000051 0.000026 df H 2.538800 21.790923 17.365249 -0.000012 0.000074 0.000050 df H 4.698776 27.645886 8.671633 0.000030 -0.000048 -0.000035 df H 6.334273 27.106612 5.751827 0.000099 -0.000037 -0.000025 df H 8.073688 28.020099 8.530345 0.000014 -0.000010 -0.000022 df H 13.196931 16.683129 5.225962 0.000049 -0.000045 0.000068 df H 15.663178 17.163258 2.962353 0.000022 -0.000027 0.000065 df H 12.453954 17.900565 2.129802 0.000013 0.000012 0.000029 df H 16.090671 25.903311 20.774553 0.000083 0.000036 -0.000009 df H 17.685923 24.010018 23.092666 0.000064 0.000054 -0.000165 df H 14.752940 25.531103 23.889031 -0.000037 0.000039 -0.000103 df H 11.625906 28.249341 21.176010 -0.000040 -0.000053 -0.000021 df H 8.822258 29.157752 19.523575 0.000005 0.000003 -0.000012 df H 10.944201 31.543795 20.694053 0.000006 -0.000016 0.000026 df H 20.656524 30.906717 23.073402 0.000042 -0.000027 -0.000028 df H 23.437044 29.090860 22.359064 0.000002 -0.000116 -0.000016 df H 20.421277 27.584286 22.391141 0.000045 0.000028 -0.000024 df H 22.802270 31.898050 4.284602 -0.000009 0.000020 0.000074 df H 22.389759 28.532277 4.324736 0.000031 -0.000087 0.000005 df H 25.321959 29.873775 5.327167 0.000041 0.000105 0.000009 df H 11.129462 27.689764 4.070726 -0.000036 0.000020 -0.000054 df H 14.407546 26.922075 3.822218 -0.000072 -0.000034 -0.000002 df H 13.364079 30.094346 3.193984 -0.000021 0.000018 -0.000002 df H 21.984074 24.702287 2.435837 -0.000020 0.000021 0.000009 df H 20.295454 24.600741 5.401458 0.000022 -0.000012 0.000022 df H 19.775321 22.207635 3.076544 -0.000101 0.000031 0.000109 df H 29.742031 29.733259 6.655154 0.000052 -0.000129 -0.000025 df H 31.096685 30.585716 9.640411 0.000025 -0.000060 -0.000016 df H 27.724891 30.347063 9.335326 0.000109 -0.000042 -0.000021 df H 26.436798 30.361302 18.019214 0.000021 0.000102 -0.000077 df H 29.776849 30.971169 18.126912 -0.000036 0.000050 -0.000183 df H 28.133554 30.101484 20.957190 0.000016 0.000078 -0.000035 df H 23.471951 18.014793 24.754275 0.000087 -0.000193 -0.000171 df H 25.880040 20.384801 24.866226 0.000126 -0.000032 -0.000130 df H 25.893938 18.052178 22.381819 -0.000058 -0.000241 -0.000012 df H 32.156246 22.160614 20.525472 -0.000221 -0.000064 -0.000055 df H 33.077318 19.154019 21.822810 -0.000110 -0.000039 -0.000156 df H 29.869220 20.239142 22.096817 -0.000093 0.000068 -0.000237 df H 24.199189 9.493742 22.526064 -0.000522 0.000043 0.000053 df H 24.786761 12.795229 22.861124 -0.000546 -0.000235 -0.000284 df H 27.229379 10.571208 23.634802 -0.000487 -0.000225 -0.000299 df H 25.924078 7.234666 5.716703 -0.000172 0.000068 -0.000008 df H 28.871458 8.586396 4.681807 0.000014 0.000020 0.000025 df H 26.036385 10.451273 4.675528 0.000028 -0.000004 0.000026 df H 31.407554 21.203286 5.605716 0.000004 0.000019 -0.000027 df H 29.097027 18.873948 4.767199 -0.000104 0.000201 0.000048 df H 32.408236 18.136843 4.538942 0.000030 0.000048 0.000079 df H 23.895326 14.638183 5.686112 0.000084 -0.000162 -0.000053 df H 22.451255 16.509595 3.271333 0.000043 -0.000007 0.000086 df H 23.437356 13.338662 2.568922 0.000011 -0.000029 0.000064 df H 16.250769 4.768033 8.738745 0.000016 -0.000057 0.000021 df H 18.187487 1.981759 8.951033 -0.000024 -0.000019 0.000086 df H 18.018618 3.710210 6.036954 -0.000028 0.000017 0.000011 df H 24.877198 6.208017 18.165546 0.000064 -0.000026 -0.000134 df H 24.042813 2.925345 17.955051 0.000056 0.000075 -0.000072 df H 23.576707 4.600766 20.868044 -0.000114 0.000043 -0.000034 df H 21.358314 14.912766 22.210916 -0.000023 -0.000138 0.000119 df H 19.859465 13.640625 24.994097 -0.000063 -0.000005 -0.000036 df H 18.792166 16.584125 23.641631 -0.000099 0.000038 -0.000008 df binding energy -20.8317132Ha -566.86000eV -13072.358kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2634028Ha Electrostatic = 5.1895180Ha Exchange-correlation = 7.3439810Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4077318Ha ===================== Total DFT-D energy = -18979.0141232Ha Total Energy Binding E Time Iter Ef -18979.014123Ha -20.8317132Ha 86.6m 15 Df binding energy extrapolated to T=0K -20.8317132 Ha -566.86000 eV Evaluating last optimization step: Predicted energy change = -0.000121 Ha Actual energy change = -0.000112 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.623141 10.744391 9.346050 2 S 7.506308 11.491986 11.346810 3 Au 8.881125 11.028161 4.559521 4 S 7.589358 11.194665 2.489042 5 Au 9.577580 12.745781 6.940592 6 Au 11.567549 13.988624 8.540033 7 Au 7.365755 13.494807 5.357462 8 Au 7.666422 8.166438 6.737373 9 Au 5.681552 9.331547 8.372259 10 Au 8.042409 5.779588 5.276917 11 Au 12.275896 11.757840 7.103582 12 Au 14.123950 10.461055 8.627165 13 Au 11.808812 14.007304 5.684775 14 Au 14.492990 10.355276 5.829410 15 Au 7.166452 11.074713 6.844885 16 S 4.384755 8.138405 9.990878 17 S 16.458179 9.571562 4.708005 18 Au 12.527362 8.689581 7.011495 19 Au 11.376651 10.146938 9.400661 20 S 11.992414 11.282778 11.499983 21 Au 11.650848 10.342448 4.722427 22 S 12.572975 11.386876 2.728622 23 Au 12.413274 6.321862 8.592377 24 S 11.716088 16.116126 4.524751 25 S 11.176500 15.969275 9.838931 26 Au 10.346050 6.706207 6.788407 27 S 14.200185 5.806565 10.114329 28 Au 12.771420 6.219504 5.732763 29 S 14.710700 5.203956 4.727425 30 S 16.369361 9.917017 9.428213 31 Au 8.228487 5.605545 8.071906 32 S 6.444173 4.102526 8.727860 33 S 6.616826 4.617254 3.724968 34 S 7.080338 15.509201 4.068129 35 Au 9.360741 8.089487 9.143259 36 S 9.126877 6.909260 11.261272 37 Au 9.640174 8.315629 4.560451 38 S 10.316589 7.102222 2.557415 39 Au 7.112552 13.458193 8.166194 40 Au 5.490807 9.444750 5.506745 41 S 3.727586 8.264458 4.360235 42 S 6.577150 15.699299 8.897648 43 Au 5.424032 6.128034 9.355994 44 Au 5.193617 6.469881 4.009212 45 Au 8.870981 15.812479 9.386619 46 Au 9.397404 15.797289 4.326202 47 Au 15.254459 7.886372 9.841921 48 Au 15.537475 7.407920 4.660239 49 Au 10.646489 5.156159 3.848283 50 S 11.004783 3.018870 4.782315 51 Au 10.828358 3.190344 7.113784 52 Au 10.172548 5.032986 10.286138 53 S 10.741220 2.902253 9.443698 54 Au 13.976376 12.764176 4.030088 55 S 15.792864 13.873856 5.047740 56 Au 15.378682 13.851507 7.355272 57 Au 13.545559 12.710761 10.440658 58 S 15.352553 14.025953 9.693279 59 Au 5.624954 11.797490 3.641806 60 S 3.556223 12.475440 4.548397 61 Au 3.746075 12.445221 6.890556 62 Au 5.543782 12.046448 10.194441 63 S 3.482974 12.623204 9.214607 64 Au 9.945619 9.859580 6.977833 65 C 3.421862 8.991971 2.702208 66 C 7.349059 4.854415 2.055588 67 C 5.165018 8.514300 11.613630 68 C 6.864315 3.265878 10.310905 69 C 2.297812 11.304078 9.680615 70 C 3.415023 14.259410 4.136125 71 C 7.328282 9.461728 1.939264 72 C 8.378162 13.022236 11.841594 73 C 5.718571 15.684776 10.521471 74 C 11.334732 15.525635 11.615307 75 C 12.312944 15.948873 2.793976 76 C 6.909875 15.028168 2.301505 77 C 11.212217 12.423564 2.067813 78 C 15.632996 15.649940 4.610742 79 C 14.939248 15.783816 10.003660 80 C 13.072851 10.175179 12.493879 81 C 16.697476 10.696309 11.059168 82 C 13.568310 5.809997 11.836640 83 C 14.328186 4.739480 2.990457 84 C 16.385808 10.148160 2.966577 85 C 11.989049 7.721097 2.130640 86 C 9.527078 2.046172 4.288977 87 C 12.461623 2.515294 9.948710 88 C 10.359721 7.782074 12.296106 89 H 2.855824 8.261730 2.109757 90 H 4.355195 9.253262 2.194209 91 H 2.821696 9.897361 2.856231 92 H 6.600447 4.541864 1.316052 93 H 8.237857 4.213852 1.987395 94 H 7.639346 5.896244 1.883383 95 H 6.256594 8.442221 11.554999 96 H 4.777969 7.797061 12.349146 97 H 4.874452 9.535795 11.892896 98 H 7.583705 2.470166 10.081130 99 H 5.939491 2.831529 10.712237 100 H 7.303126 3.961162 11.033488 101 H 2.171726 11.343030 10.769920 102 H 2.656581 10.314930 9.378197 103 H 1.343475 11.531260 9.189294 104 H 2.486485 14.629573 4.588831 105 H 3.351953 14.344201 3.043736 106 H 4.272412 14.827598 4.514064 107 H 6.983515 8.828332 2.765460 108 H 8.288597 9.082405 1.567610 109 H 6.590349 9.472571 1.127043 110 H 8.514816 13.707442 10.993420 111 H 9.358987 12.705554 12.220112 112 H 7.806920 13.510478 12.641531 113 H 6.152165 14.948908 11.205862 114 H 4.668538 15.429618 10.331431 115 H 5.791422 16.692257 10.950821 116 H 10.930962 16.355130 12.209919 117 H 12.402350 15.394220 11.831907 118 H 10.806475 14.596975 11.848881 119 H 12.066442 16.879721 2.267314 120 H 11.848150 15.098631 2.288552 121 H 13.399803 15.808521 2.819015 122 H 5.889458 14.652792 2.154136 123 H 7.624145 14.246548 2.022630 124 H 7.071966 15.925242 1.690183 125 H 11.633471 13.071887 1.288990 126 H 10.739892 13.018152 2.858328 127 H 10.464649 11.751774 1.628037 128 H 15.738805 15.734163 3.521756 129 H 16.455657 16.185264 5.101486 130 H 14.671381 16.058974 4.940042 131 H 13.989751 16.066509 9.535358 132 H 15.757230 16.389237 9.592349 133 H 14.887635 15.929020 11.090068 134 H 12.420822 9.533018 13.099398 135 H 13.695127 10.787172 13.158640 136 H 13.702482 9.552801 11.843949 137 H 17.016353 11.726892 10.861612 138 H 17.503763 10.135871 11.548134 139 H 15.806111 10.710093 11.693132 140 H 12.805659 5.023872 11.920280 141 H 13.116589 6.770944 12.097586 142 H 14.409167 5.594042 12.506998 143 H 13.718431 3.828421 3.025149 144 H 15.278118 4.543725 2.477506 145 H 13.777862 5.530576 2.474183 146 H 16.620162 11.220296 2.966417 147 H 15.397484 9.987663 2.522693 148 H 17.149700 9.597604 2.401905 149 H 12.644862 7.746193 3.008961 150 H 11.880692 8.736501 1.731115 151 H 12.402514 7.058516 1.359415 152 H 8.599537 2.523135 4.624345 153 H 9.624404 1.048702 4.736683 154 H 9.535042 1.963359 3.194619 155 H 13.164446 3.285141 9.612793 156 H 12.722909 1.548026 9.501404 157 H 12.476256 2.434620 11.042893 158 H 11.302333 7.891496 11.753511 159 H 10.509176 7.218308 13.226306 160 H 9.944386 8.775941 12.510612 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000140 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 64 1 2 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 473 Active and 4 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 473 There are : 477 degrees of freedom There are likely: 2103 primitive internals Geometry optimization: predicted energy change is -0.000204 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.051850 Norm of Displacement of Cartesian Coordinates: 0.304682 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 196 -18979.0141232 -0.0001116 0.002577 0.085263 Step 196 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.111592E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.257739E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.852627E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.606122Ha -20.4237119Ha 1.48E-02 86.7m 1 Ef -18978.599561Ha -20.4171505Ha 1.16E-02 86.7m 2 Ef -18978.607568Ha -20.4251580Ha 2.57E-03 86.7m 3 Ef -18978.606829Ha -20.4244187Ha 1.23E-03 86.8m 4 Ef -18978.606721Ha -20.4243109Ha 8.45E-04 86.8m 5 Ef -18978.606679Ha -20.4242691Ha 5.57E-04 86.8m 6 Ef -18978.606677Ha -20.4242672Ha 9.16E-05 86.8m 7 Ef -18978.606697Ha -20.4242865Ha 4.18E-05 86.8m 8 Ef -18978.606703Ha -20.4242928Ha 2.09E-05 86.9m 9 Ef -18978.606705Ha -20.4242945Ha 1.18E-05 86.9m 10 Ef -18978.606705Ha -20.4242953Ha 6.22E-06 86.9m 11 Ef -18978.606706Ha -20.4242955Ha 2.64E-06 86.9m 12 Ef -18978.606706Ha -20.4242955Ha 1.39E-06 86.9m 13 Ef -18978.606706Ha -20.4242956Ha 8.38E-07 87.0m 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: -0.12104Ha -3.294eV 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 16.295116 20.316044 17.653647 0.001223 -0.006216 0.002514 df S 14.188746 21.655072 21.462036 -0.001074 0.001841 -0.001206 df Au 16.782848 20.841941 8.612408 -0.000091 -0.000039 -0.000862 df S 14.339435 21.149061 4.701678 -0.000141 -0.000121 0.000065 df Au 18.100512 24.091550 13.107143 -0.002322 0.000570 -0.000835 df Au 21.860395 26.442438 16.127835 0.000355 0.002206 0.001294 df Au 13.920501 25.504378 10.112936 0.000140 0.002239 0.000071 df Au 14.487046 15.436895 12.728209 0.001349 0.002116 0.000862 df Au 10.735468 17.639516 15.816659 -0.001762 -0.003216 0.000553 df Au 15.199743 10.924759 9.972649 -0.005187 -0.003345 -0.000142 df Au 23.199087 22.223601 13.417680 -0.000347 0.000607 0.000024 df Au 26.691325 19.773368 16.298899 -0.006578 0.002146 -0.001661 df Au 22.317425 26.472600 10.731432 -0.000193 -0.003091 0.000277 df Au 27.387882 19.570607 11.013908 0.006658 -0.001919 0.000697 df Au 13.543535 20.933510 12.927647 -0.001119 0.001191 -0.000816 df S 8.285304 15.387079 18.877547 -0.001027 0.000214 -0.000524 df S 31.101972 18.089235 8.894776 -0.000197 0.000243 -0.000194 df Au 23.673146 16.424861 13.248658 -0.000126 0.001650 -0.001735 df Au 21.494547 19.178208 17.762610 0.000255 -0.000336 0.000182 df S 22.655366 21.321169 21.732417 -0.000499 0.000160 0.000380 df Au 22.019002 19.546974 8.922055 0.000770 0.000674 -0.000628 df S 23.766751 21.518076 5.154515 -0.000116 -0.000484 0.000240 df Au 23.456635 11.952610 16.237632 0.003796 -0.002532 0.001814 df S 22.140307 30.454733 8.533934 0.000104 -0.000127 -0.000001 df S 21.122462 30.188371 18.579104 0.000129 0.000369 -0.000479 df Au 19.550417 12.678431 12.827647 -0.001516 -0.002489 -0.001586 df S 26.831631 10.982768 19.114127 0.001036 -0.000449 0.000130 df Au 24.133123 11.756372 10.832446 -0.004954 0.002684 0.000411 df S 27.798355 9.836678 8.933062 0.000092 -0.000012 0.000223 df S 30.934602 18.745311 17.809345 0.000435 0.000131 0.000442 df Au 15.548477 10.599344 15.254111 0.006086 0.003205 0.000251 df S 12.178724 7.759066 16.495170 -0.000535 -0.000001 -0.000265 df S 12.506833 8.728013 7.039675 -0.000314 -0.000073 0.000135 df S 13.380027 29.306370 7.669358 0.000036 -0.000123 0.000079 df Au 17.689604 15.294992 17.273327 -0.000073 0.000677 0.000287 df S 17.247525 13.066842 21.276147 -0.000336 -0.000072 0.000329 df Au 18.219490 15.715987 8.614454 -0.000840 0.000047 0.000246 df S 19.497224 13.420010 4.830009 0.000267 0.000139 -0.000136 df Au 13.442008 25.440373 15.419703 0.000496 -0.001687 -0.000416 df Au 10.376370 17.852223 10.401463 0.004558 0.002844 0.000105 df S 7.044897 15.619808 8.237092 -0.000055 0.000232 -0.000298 df S 12.431013 29.677820 16.796898 0.000137 0.000049 0.000376 df Au 10.249922 11.586696 17.679971 -0.000395 0.000342 -0.000296 df Au 9.817547 12.230661 7.573168 0.000190 -0.000328 0.000018 df Au 16.766048 29.890139 17.724387 -0.000313 -0.000160 -0.000779 df Au 17.758652 29.851340 8.158475 -0.000092 0.000256 0.000054 df Au 28.824092 14.912772 18.600005 -0.000263 -0.000127 -0.000237 df Au 29.363691 14.000108 8.808034 -0.000277 0.000182 0.000084 df Au 20.117424 9.738077 7.263349 -0.000815 0.000271 0.000097 df S 20.789786 5.700077 9.029994 0.000535 -0.000243 -0.000145 df Au 20.457725 6.031921 13.434861 -0.000001 0.000062 -0.000093 df Au 19.222691 9.521383 19.430679 -0.000283 0.000281 -0.000217 df S 20.293989 5.494369 17.837786 -0.000060 -0.000084 0.000318 df Au 26.417048 24.114118 7.623532 -0.000067 0.000004 0.000108 df S 29.844621 26.207095 9.561092 0.000224 -0.000034 -0.000045 df Au 29.060880 26.175185 13.921618 0.000041 -0.000345 -0.000198 df Au 25.595215 24.022688 19.745041 0.000136 -0.000099 -0.000336 df S 29.006735 26.513747 18.338877 0.000037 0.000443 0.000139 df Au 10.631751 22.281333 6.892715 -0.000033 -0.000257 0.000088 df S 6.724386 23.554209 8.617835 0.000098 0.000194 -0.000378 df Au 7.091444 23.512650 13.043375 0.000007 -0.000268 0.000153 df Au 10.484955 22.741338 19.290846 0.000212 0.001200 0.000852 df S 6.601795 23.868218 17.434905 -0.000245 -0.000985 0.000480 df Au 18.794918 18.636385 13.181693 0.001723 -0.000385 0.000339 df C 6.462647 16.992212 5.104168 0.000115 -0.000066 -0.000324 df C 13.891889 9.169100 3.884938 0.000040 0.000082 -0.000079 df C 9.756473 16.100374 21.944923 0.000155 0.000072 -0.000085 df C 12.981117 6.181073 19.485610 -0.000065 -0.000100 0.000320 df C 4.339255 21.400507 18.328026 0.000203 0.000051 -0.000197 df C 6.450679 26.920337 7.820165 -0.000009 0.000119 0.000037 df C 13.854659 17.870300 3.671049 -0.000122 0.000063 -0.000081 df C 15.842953 24.536303 22.421726 -0.000283 -0.000714 0.000223 df C 10.807179 29.652593 19.864848 0.000029 0.000078 -0.000012 df C 21.421918 29.352264 21.936380 -0.000065 0.000094 0.000091 df C 23.267054 30.131407 5.263453 -0.000120 -0.000030 -0.000020 df C 13.055525 28.388462 4.333294 0.000117 0.000081 0.000159 df C 21.202265 23.479438 3.895516 0.000056 0.000053 -0.000088 df C 29.544727 29.564077 8.741017 0.000047 0.000248 -0.000145 df C 28.213605 29.832499 18.930152 0.000184 -0.000328 0.000058 df C 24.685112 19.219228 23.613564 0.000176 0.000442 0.000107 df C 31.561240 20.216721 20.889982 0.000290 0.000155 0.000467 df C 25.634180 10.986926 22.368522 0.001134 0.000367 0.000030 df C 27.078426 8.958582 5.651238 -0.000076 -0.000151 -0.000394 df C 30.959343 19.174445 5.601873 0.000084 -0.000179 0.000273 df C 22.655810 14.592332 4.019747 -0.000073 0.000093 0.000093 df C 17.998486 3.862605 8.093327 -0.000009 -0.000015 -0.000062 df C 23.547927 4.765161 18.781800 0.000178 -0.000105 0.000297 df C 19.576634 14.718880 23.230210 0.000122 0.000089 -0.000049 df H 5.393427 15.610013 3.986766 -0.000045 0.000035 0.000044 df H 8.224252 17.486510 4.140417 -0.000025 0.000049 0.000108 df H 5.327523 18.702540 5.395099 -0.000055 -0.000015 0.000004 df H 12.477126 8.576679 2.488290 0.000014 0.000027 0.000005 df H 15.570704 7.957231 3.758881 -0.000013 -0.000026 -0.000007 df H 14.441868 11.136905 3.556261 0.000014 0.000018 -0.000005 df H 11.819359 15.964444 21.836474 0.000007 -0.000002 -0.000003 df H 9.023311 14.745808 23.334487 0.000032 -0.000037 0.000037 df H 9.206257 18.030910 22.470304 -0.000007 0.000035 0.000040 df H 14.341597 4.678917 19.049288 -0.000021 -0.000004 -0.000013 df H 11.237236 5.357530 20.250160 -0.000022 0.000045 -0.000081 df H 13.811737 7.496425 20.848877 0.000055 -0.000009 -0.000063 df H 4.105404 21.487123 20.386625 -0.000010 0.000077 0.000050 df H 4.998238 19.522431 17.764023 -0.000081 0.000199 0.000026 df H 2.538992 21.844049 17.399932 -0.000008 0.000094 0.000024 df H 4.697254 27.622514 8.676158 0.000019 -0.000074 -0.000062 df H 6.324451 27.068008 5.755261 0.000037 -0.000020 -0.000044 df H 8.071131 28.001128 8.522896 -0.000011 -0.000021 -0.000075 df H 13.210164 16.674954 5.236379 0.000089 -0.000021 0.000081 df H 15.670116 17.157805 2.966253 0.000028 -0.000059 0.000070 df H 12.456831 17.882227 2.139079 0.000023 -0.000035 0.000037 df H 16.097640 25.846199 20.830507 0.000133 0.000128 -0.000073 df H 17.697559 23.928470 23.126159 -0.000036 -0.000025 -0.000113 df H 14.769821 25.445841 23.945821 0.000053 -0.000053 -0.000052 df H 11.626080 28.263053 21.159631 -0.000083 -0.000004 -0.000021 df H 8.822932 29.170399 19.505705 -0.000008 0.000030 0.000004 df H 10.944632 31.557028 20.674864 -0.000002 -0.000019 0.000027 df H 20.658135 30.920324 23.058941 0.000027 -0.000006 -0.000018 df H 23.439506 29.105518 22.346114 0.000052 -0.000085 -0.000041 df H 20.424032 27.597341 22.379284 0.000043 0.000038 -0.000015 df H 22.801743 31.888120 4.263798 -0.000028 0.000010 0.000038 df H 22.387129 28.523314 4.312381 0.000010 -0.000064 0.000007 df H 25.320676 29.864640 5.310387 -0.000030 0.000101 -0.000014 df H 11.126934 27.678371 4.058773 -0.000039 0.000020 -0.000043 df H 14.405184 26.910104 3.809711 -0.000060 -0.000019 -0.000000 df H 13.361116 30.080478 3.173306 -0.000021 0.000014 -0.000011 df H 22.005983 24.701660 2.425461 -0.000010 0.000014 -0.000006 df H 20.305380 24.606002 5.384560 0.000025 0.000035 -0.000001 df H 19.791917 22.210680 3.059610 -0.000010 0.000056 0.000063 df H 29.747669 29.728112 6.683844 0.000082 -0.000111 0.000008 df H 31.098656 30.573000 9.672604 0.000037 -0.000078 0.000013 df H 27.726990 30.336602 9.362531 0.000104 -0.000042 0.000041 df H 26.417893 30.360987 18.044863 -0.000029 0.000029 -0.000001 df H 29.756487 30.983229 18.157357 -0.000035 0.000017 -0.000130 df H 28.113390 30.101472 20.983754 0.000005 0.000059 -0.000025 df H 23.444939 18.008922 24.752699 -0.000031 -0.000187 -0.000075 df H 25.858648 20.371357 24.876146 0.000074 -0.000004 -0.000064 df H 25.876645 18.042782 22.387744 -0.000123 -0.000192 0.000023 df H 32.166773 22.163534 20.516694 -0.000137 -0.000026 -0.000048 df H 33.085774 19.156498 21.811835 -0.000064 -0.000022 -0.000081 df H 29.880457 20.244750 22.093344 -0.000005 0.000052 -0.000141 df H 24.196939 9.498308 22.525774 -0.000323 0.000061 0.000012 df H 24.781951 12.802742 22.864706 -0.000355 -0.000137 -0.000143 df H 27.225592 10.581466 23.634777 -0.000206 -0.000165 -0.000123 df H 25.927255 7.236246 5.716406 -0.000125 0.000063 0.000006 df H 28.874319 8.588555 4.683251 0.000022 -0.000001 0.000022 df H 26.038901 10.452866 4.674060 0.000044 0.000007 0.000027 df H 31.399574 21.201056 5.598252 0.000027 0.000024 -0.000029 df H 29.091247 18.866547 4.765989 -0.000040 0.000139 0.000038 df H 32.402301 18.134230 4.533596 0.000009 0.000020 0.000020 df H 23.896370 14.642406 5.678513 0.000057 -0.000117 -0.000035 df H 22.447188 16.510768 3.264564 0.000030 0.000009 0.000068 df H 23.437022 13.341518 2.561116 0.000005 -0.000007 0.000011 df H 16.244723 4.764888 8.723296 0.000006 -0.000029 0.000008 df H 18.180407 1.977623 8.939420 -0.000007 0.000004 0.000031 df H 18.018047 3.705654 6.025319 -0.000036 0.000004 -0.000007 df H 24.873162 6.220296 18.142112 0.000037 -0.000012 -0.000138 df H 24.039217 2.936617 17.936157 0.000039 0.000016 -0.000074 df H 23.584094 4.613644 20.849536 -0.000094 0.000040 -0.000019 df H 21.356784 14.927613 22.202951 0.000042 -0.000063 0.000073 df H 19.861869 13.654576 24.988392 -0.000041 -0.000007 0.000008 df H 18.791129 16.596537 23.635649 0.000012 0.000005 -0.000006 df binding energy -20.8320038Ha -566.86791eV -13072.541kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2472006Ha Electrostatic = 5.1732836Ha Exchange-correlation = 7.3436990Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4077081Ha ===================== Total DFT-D energy = -18979.0144139Ha Total Energy Binding E Time Iter Ef -18979.014414Ha -20.8320038Ha 87.1m 15 Df binding energy extrapolated to T=0K -20.8320038 Ha -566.86791 eV Evaluating last optimization step: Predicted energy change = -0.000204 Ha Actual energy change = -0.000291 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.623004 10.750787 9.341908 2 S 7.508361 11.459371 11.357220 3 Au 8.881100 11.029080 4.557490 4 S 7.588102 11.191601 2.488021 5 Au 9.578378 12.748699 6.936001 6 Au 11.568023 13.992736 8.534483 7 Au 7.366412 13.496336 5.351535 8 Au 7.666215 8.168853 6.735478 9 Au 5.680965 9.334430 8.369815 10 Au 8.043357 5.781133 5.277298 11 Au 12.276428 11.760223 7.100331 12 Au 14.124441 10.463616 8.625006 13 Au 11.809873 14.008696 5.678829 14 Au 14.493043 10.356319 5.828309 15 Au 7.166930 11.077536 6.841016 16 S 4.384394 8.142491 9.989568 17 S 16.458455 9.572411 4.706913 18 Au 12.527289 8.691662 7.010888 19 Au 11.374424 10.148671 9.399569 20 S 11.988703 11.282677 11.500300 21 Au 11.651954 10.343813 4.721348 22 S 12.576823 11.386876 2.727652 23 Au 12.412717 6.325049 8.592585 24 S 11.716146 16.115951 4.515963 25 S 11.177526 15.974998 9.831639 26 Au 10.345635 6.709137 6.788098 27 S 14.198688 5.811831 10.114760 28 Au 12.770699 6.221204 5.732283 29 S 14.710256 5.205346 4.727173 30 S 16.369886 9.919591 9.424299 31 Au 8.227900 5.608931 8.072128 32 S 6.444703 4.105921 8.728868 33 S 6.618331 4.618666 3.725236 34 S 7.080406 15.508263 4.058450 35 Au 9.360935 8.093761 9.140651 36 S 9.126997 6.914675 11.258852 37 Au 9.641339 8.316542 4.558573 38 S 10.317487 7.101564 2.555931 39 Au 7.113204 13.462466 8.159756 40 Au 5.490939 9.446990 5.504217 41 S 3.727999 8.265647 4.358881 42 S 6.578209 15.704826 8.888535 43 Au 5.424025 6.131416 9.355838 44 Au 5.195222 6.472187 4.007548 45 Au 8.872211 15.817181 9.379342 46 Au 9.397474 15.796649 4.317279 47 Au 15.253052 7.891499 9.842699 48 Au 15.538596 7.408538 4.661011 49 Au 10.645683 5.153168 3.843599 50 S 11.001481 3.016351 4.778467 51 Au 10.825762 3.191955 7.109422 52 Au 10.172210 5.038499 10.282273 53 S 10.739117 2.907495 9.439350 54 Au 13.979300 12.760642 4.034200 55 S 15.793093 13.868198 5.059512 56 Au 15.378355 13.851311 7.367003 57 Au 13.544405 12.712259 10.448626 58 S 15.349703 14.030471 9.704516 59 Au 5.626080 11.790774 3.647468 60 S 3.558392 12.464351 4.560362 61 Au 3.752630 12.442358 6.902257 62 Au 5.548399 12.034198 10.208276 63 S 3.493520 12.630517 9.226154 64 Au 9.945842 9.861950 6.975451 65 C 3.419886 8.991891 2.701009 66 C 7.351271 4.852079 2.055820 67 C 5.162903 8.519951 11.612753 68 C 6.869311 3.270883 10.311341 69 C 2.296235 11.324660 9.698774 70 C 3.413553 14.245629 4.138253 71 C 7.331570 9.456556 1.942635 72 C 8.383730 12.984052 11.865066 73 C 5.718913 15.691476 10.512025 74 C 11.335991 15.532549 11.608233 75 C 12.312395 15.944854 2.785299 76 C 6.908686 15.022527 2.293080 77 C 11.219755 12.424784 2.061418 78 C 15.634396 15.644636 4.625547 79 C 14.929997 15.786678 10.017405 80 C 13.062799 10.170377 12.495760 81 C 16.701489 10.698228 11.054502 82 C 13.565024 5.814031 11.836912 83 C 14.329286 4.740677 2.990506 84 C 16.382979 10.146679 2.964384 85 C 11.988938 7.721930 2.127158 86 C 9.524389 2.044002 4.282804 87 C 12.461026 2.521614 9.938900 88 C 10.359509 7.788896 12.292898 89 H 2.854079 8.260463 2.109706 90 H 4.352087 9.253463 2.191014 91 H 2.819204 9.896958 2.854964 92 H 6.602611 4.538583 1.316746 93 H 8.239662 4.210785 1.989114 94 H 7.642307 5.893396 1.881892 95 H 6.254536 8.448020 11.555365 96 H 4.774931 7.803146 12.348079 97 H 4.871741 9.541547 11.890773 98 H 7.589246 2.475976 10.080449 99 H 5.946489 2.835083 10.715923 100 H 7.308857 3.966937 11.032750 101 H 2.172486 11.370496 10.788137 102 H 2.644954 10.330826 9.400316 103 H 1.343577 11.559373 9.207648 104 H 2.485680 14.617205 4.591225 105 H 3.346755 14.323773 3.045553 106 H 4.271059 14.817559 4.510123 107 H 6.990518 8.824006 2.770972 108 H 8.292268 9.079520 1.569674 109 H 6.591871 9.462867 1.131952 110 H 8.518504 13.677220 11.023029 111 H 9.365145 12.662401 12.237836 112 H 7.815853 13.465359 12.671583 113 H 6.152257 14.956163 11.197195 114 H 4.668894 15.436311 10.321975 115 H 5.791650 16.699260 10.940667 116 H 10.931814 16.362331 12.202266 117 H 12.403653 15.401977 11.825055 118 H 10.807932 14.603884 11.842607 119 H 12.066163 16.874467 2.256305 120 H 11.846758 15.093888 2.282014 121 H 13.399124 15.803687 2.810136 122 H 5.888120 14.646763 2.147810 123 H 7.622895 14.240214 2.016012 124 H 7.070398 15.917903 1.679241 125 H 11.645065 13.071555 1.283499 126 H 10.745144 13.020935 2.849386 127 H 10.473432 11.753386 1.619076 128 H 15.741789 15.731439 3.536938 129 H 16.456700 16.178535 5.118522 130 H 14.672491 16.053438 4.954438 131 H 13.979747 16.066342 9.548930 132 H 15.746455 16.395619 9.608459 133 H 14.876965 15.929013 11.104124 134 H 12.406527 9.529911 13.098564 135 H 13.683807 10.780058 13.163890 136 H 13.693331 9.547829 11.847084 137 H 17.021923 11.728437 10.856967 138 H 17.508238 10.137182 11.542326 139 H 15.812057 10.713061 11.691294 140 H 12.804469 5.026288 11.920126 141 H 13.114044 6.774919 12.099481 142 H 14.407163 5.599471 12.506986 143 H 13.720113 3.829256 3.024992 144 H 15.279631 4.544868 2.478270 145 H 13.779193 5.531418 2.473406 146 H 16.615939 11.219116 2.962467 147 H 15.394425 9.983747 2.522053 148 H 17.146559 9.596221 2.399076 149 H 12.645414 7.748428 3.004940 150 H 11.878541 8.737122 1.727533 151 H 12.402338 7.060027 1.355284 152 H 8.596337 2.521470 4.616169 153 H 9.620657 1.046513 4.730537 154 H 9.534740 1.960948 3.188461 155 H 13.162310 3.291639 9.600392 156 H 12.721006 1.553991 9.491405 157 H 12.480165 2.441435 11.033100 158 H 11.301523 7.899353 11.749296 159 H 10.510449 7.225691 13.223288 160 H 9.943837 8.782509 12.507447 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000226 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.090256 Norm of Displacement of Cartesian Coordinates: 0.359132 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 197 -18979.0144139 -0.0002906 0.001243 0.105497 Step 197 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.290633E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.124283E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.105497E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.606260Ha -20.4238503Ha 1.48E-02 87.1m 1 Ef -18978.599961Ha -20.4175510Ha 1.16E-02 87.2m 2 Ef -18978.607957Ha -20.4255473Ha 2.57E-03 87.2m 3 Ef -18978.607219Ha -20.4248087Ha 1.23E-03 87.2m 4 Ef -18978.607113Ha -20.4247026Ha 8.51E-04 87.2m 5 Ef -18978.607071Ha -20.4246606Ha 5.62E-04 87.2m 6 Ef -18978.607069Ha -20.4246591Ha 9.16E-05 87.3m 7 Ef -18978.607089Ha -20.4246790Ha 4.00E-05 87.3m 8 Ef -18978.607094Ha -20.4246838Ha 1.89E-05 87.3m 9 Ef -18978.607095Ha -20.4246852Ha 1.09E-05 87.3m 10 Ef -18978.607096Ha -20.4246860Ha 6.64E-06 87.3m 11 Ef -18978.607097Ha -20.4246870Ha 2.53E-06 87.4m 12 Ef -18978.607098Ha -20.4246875Ha 1.12E-06 87.4m 13 Ef -18978.607098Ha -20.4246876Ha 6.88E-07 87.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16975Ha -4.619eV Energy of Lowest Unoccupied Molecular Orbital: -0.12083Ha -3.288eV 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 16.294357 20.340640 17.641181 0.000981 -0.005524 0.002939 df S 14.199197 21.569731 21.488243 -0.001155 0.000549 -0.000918 df Au 16.784380 20.846818 8.608614 -0.000226 0.000109 -0.000733 df S 14.341684 21.156178 4.697576 -0.000045 -0.000019 -0.000006 df Au 18.102364 24.099728 13.097527 -0.002370 0.000636 -0.000899 df Au 21.861249 26.451045 16.118923 0.000271 0.002235 0.001326 df Au 13.921781 25.507269 10.098053 0.000128 0.002169 -0.000232 df Au 14.486107 15.442114 12.725122 0.001363 0.002015 0.000854 df Au 10.730548 17.642932 15.812173 -0.001962 -0.003274 0.000503 df Au 15.205752 10.928651 9.975740 -0.005205 -0.003339 0.000053 df Au 23.200612 22.230909 13.411127 -0.000361 0.000537 -0.000103 df Au 26.692064 19.780228 16.295991 -0.006170 0.001852 -0.001714 df Au 22.318830 26.477792 10.717356 -0.000067 -0.003002 0.000006 df Au 27.388179 19.574658 11.012065 0.006526 -0.001757 0.000728 df Au 13.544183 20.940042 12.920465 -0.000873 0.001433 -0.000823 df S 8.280404 15.389912 18.873881 -0.000887 0.000402 -0.000350 df S 31.102823 18.090681 8.892564 -0.000156 0.000140 0.000019 df Au 23.673416 16.431660 13.248786 -0.000139 0.001694 -0.001709 df Au 21.490312 19.185635 17.760270 -0.000053 -0.000551 0.000263 df S 22.652213 21.322883 21.732289 -0.000332 0.000226 0.000351 df Au 22.019783 19.549357 8.920719 0.000721 0.000638 -0.000350 df S 23.770813 21.518544 5.151417 -0.000224 -0.000271 0.000222 df Au 23.455111 11.963198 16.239786 0.003972 -0.002608 0.002089 df S 22.140120 30.456313 8.513480 0.000124 -0.000124 -0.000006 df S 21.125353 30.199041 18.569779 0.000176 0.000599 -0.000605 df Au 19.549421 12.688038 12.828608 -0.001668 -0.002334 -0.001679 df S 26.826358 10.999675 19.115915 0.001136 -0.000289 -0.000345 df Au 24.130917 11.762042 10.831315 -0.004883 0.002710 0.000405 df S 27.796128 9.840565 8.931580 0.000052 0.000000 -0.000211 df S 30.935220 18.753096 17.799639 0.000316 0.000069 0.000298 df Au 15.547108 10.607680 15.256512 0.005962 0.003024 0.000405 df S 12.183909 7.764010 16.498301 -0.000435 0.000107 -0.000208 df S 12.514178 8.734379 7.040657 -0.000117 -0.000078 0.000053 df S 13.380470 29.300804 7.641327 0.000079 -0.000086 0.000031 df Au 17.690103 15.308841 17.268197 0.000172 0.000580 0.000163 df S 17.245891 13.082596 21.270586 -0.000229 0.000010 0.000292 df Au 18.225403 15.716808 8.612358 -0.000775 -0.000098 0.000374 df S 19.505356 13.415887 4.830234 0.000462 0.000063 -0.000038 df Au 13.443516 25.446675 15.411459 0.000325 -0.001638 -0.000648 df Au 10.375366 17.856609 10.399130 0.004481 0.002868 0.000052 df S 7.044389 15.620448 8.240063 -0.000041 0.000264 -0.000339 df S 12.433960 29.684488 16.788869 -0.000076 0.000329 0.000107 df Au 10.250305 11.589517 17.679513 -0.000298 0.000162 -0.000413 df Au 9.823124 12.237975 7.571173 0.000120 -0.000136 0.000015 df Au 16.769505 29.892556 17.721487 -0.000096 -0.000125 -0.000564 df Au 17.758827 29.849478 8.134448 -0.000098 0.000297 0.000181 df Au 28.818857 14.929006 18.604077 -0.000264 0.000162 -0.000092 df Au 29.367801 14.000754 8.811963 -0.000184 0.000175 0.000140 df Au 20.120591 9.728177 7.255399 -0.000970 -0.000048 0.000036 df S 20.785063 5.693259 9.026890 0.000387 -0.000185 -0.000007 df Au 20.452276 6.036566 13.429653 0.000250 0.000078 0.000036 df Au 19.222320 9.536961 19.423885 -0.000255 0.000230 -0.000386 df S 20.286942 5.508003 17.831900 -0.000132 -0.000092 0.000260 df Au 26.417140 24.108452 7.631769 -0.000009 -0.000162 0.000117 df S 29.839229 26.196710 9.584896 0.000094 0.000054 -0.000070 df Au 29.060413 26.178370 13.946672 0.000211 -0.000259 -0.000134 df Au 25.596269 24.028024 19.761810 0.000176 0.000047 -0.000081 df S 29.003319 26.526012 18.362571 -0.000085 0.000269 0.000049 df Au 10.630780 22.280678 6.889104 -0.000028 -0.000190 0.000083 df S 6.724035 23.540287 8.627576 0.000127 0.000258 -0.000162 df Au 7.113892 23.516804 13.049884 -0.000024 -0.000260 0.000063 df Au 10.518631 22.709540 19.297841 0.000225 0.001033 0.000746 df S 6.649893 23.891778 17.441950 -0.000270 -0.000518 0.000312 df Au 18.795416 18.642710 13.177301 0.001847 -0.000611 0.000395 df C 6.452028 16.993229 5.110221 0.000046 -0.000021 -0.000052 df C 13.898281 9.167292 3.885099 0.000027 0.000001 -0.000052 df C 9.734319 16.096445 21.950571 0.000124 0.000140 0.000061 df C 12.997550 6.190698 19.487129 -0.000001 0.000079 0.000030 df C 4.366552 21.449731 18.357068 0.000158 -0.000121 -0.000114 df C 6.426484 26.899972 7.813324 0.000148 0.000044 0.000003 df C 13.861416 17.876729 3.666793 -0.000010 0.000011 0.000113 df C 15.847434 24.448385 22.477804 -0.000078 -0.000746 0.000019 df C 10.813261 29.650685 19.858476 0.000048 0.000096 -0.000073 df C 21.422452 29.360553 21.926660 0.000041 0.000056 -0.000094 df C 23.274438 30.123358 5.246407 -0.000144 -0.000045 -0.000053 df C 13.055392 28.365800 4.309487 -0.000021 -0.000040 0.000068 df C 21.210290 23.475852 3.879506 -0.000020 0.000082 -0.000022 df C 29.544836 29.552794 8.765160 0.000022 -0.000058 0.000002 df C 28.201339 29.843234 18.956608 -0.000004 -0.000002 0.000016 df C 24.668750 19.214151 23.619880 0.000105 -0.000043 -0.000092 df C 31.569474 20.221759 20.878483 -0.000046 -0.000060 0.000036 df C 25.621855 10.996108 22.369604 -0.000284 0.000074 -0.000206 df C 27.080640 8.962758 5.650976 -0.000099 -0.000087 -0.000104 df C 30.949286 19.164761 5.594782 -0.000039 -0.000006 0.000136 df C 22.660021 14.594133 4.012901 0.000043 0.000055 0.000023 df C 17.994058 3.858944 8.084245 -0.000006 -0.000040 -0.000031 df C 23.542263 4.777811 18.766153 0.000026 0.000062 0.000001 df C 19.570617 14.737680 23.226303 -0.000001 0.000142 0.000035 df H 5.383470 15.608717 3.994742 0.000028 -0.000033 0.000001 df H 8.209389 17.490653 4.139879 -0.000040 0.000022 -0.000002 df H 5.314855 18.701610 5.404383 -0.000024 0.000020 0.000009 df H 12.482454 8.572147 2.490647 0.000004 0.000008 0.000014 df H 15.576571 7.954567 3.761039 -0.000022 -0.000012 -0.000005 df H 14.448890 11.134161 3.552132 0.000004 0.000011 0.000016 df H 11.797707 15.960252 21.854132 0.000004 -0.000009 0.000007 df H 8.991739 14.739017 23.331957 0.000048 0.000001 0.000016 df H 9.180933 18.025712 22.476206 -0.000014 -0.000028 -0.000015 df H 14.361582 4.692360 19.048612 -0.000016 -0.000041 -0.000008 df H 11.259596 5.361222 20.259349 0.000005 -0.000019 0.000048 df H 13.827334 7.508846 20.848347 0.000022 -0.000020 -0.000002 df H 4.144837 21.549334 20.416422 0.000020 0.000119 0.000043 df H 5.004368 19.561991 17.799280 -0.000055 0.000135 0.000011 df H 2.565914 21.906378 17.436069 0.000008 0.000086 0.000040 df H 4.673410 27.597309 8.674581 -0.000041 -0.000026 -0.000041 df H 6.287099 27.035105 5.748390 -0.000069 -0.000049 -0.000038 df H 8.043850 27.994594 8.501473 -0.000094 -0.000043 -0.000079 df H 13.216777 16.679875 5.230705 0.000029 -0.000016 0.000015 df H 15.677659 17.167308 2.961164 0.000007 -0.000017 0.000029 df H 12.463820 17.887817 2.134407 0.000002 -0.000028 0.000018 df H 16.092326 25.773242 20.897993 0.000039 0.000114 -0.000048 df H 17.705708 23.841838 23.174186 -0.000051 -0.000046 0.000037 df H 14.774098 25.340343 24.012519 0.000142 -0.000061 0.000046 df H 11.636257 28.259191 21.148944 -0.000056 -0.000007 0.000000 df H 8.829106 29.167092 19.501088 -0.000008 0.000053 -0.000003 df H 10.949886 31.553510 20.672316 0.000008 -0.000034 -0.000005 df H 20.655644 30.927211 23.049392 0.000023 0.000018 0.000008 df H 23.439404 29.116228 22.339938 0.000017 -0.000015 -0.000041 df H 20.424770 27.604587 22.367648 -0.000037 -0.000012 0.000036 df H 22.812367 31.876422 4.238853 -0.000055 -0.000025 -0.000018 df H 22.395828 28.513113 4.298403 0.000029 0.000034 0.000025 df H 25.327823 29.854718 5.299233 0.000004 0.000040 -0.000016 df H 11.127078 27.653129 4.040488 -0.000016 0.000032 -0.000012 df H 14.406407 26.885886 3.793816 -0.000021 -0.000017 0.000011 df H 13.360001 30.052053 3.141024 -0.000006 0.000010 -0.000023 df H 22.021044 24.695482 2.411135 0.000056 -0.000030 -0.000021 df H 20.305433 24.604282 5.362172 0.000028 0.000037 -0.000026 df H 19.806183 22.203751 3.037928 0.000042 -0.000000 -0.000035 df H 29.750926 29.718663 6.708397 0.000086 -0.000053 0.000023 df H 31.099318 30.559381 9.698784 0.000099 -0.000080 0.000018 df H 27.727184 30.328198 9.383694 0.000070 -0.000026 0.000024 df H 26.405658 30.367556 18.069433 -0.000014 -0.000064 0.000062 df H 29.743774 30.998094 18.189583 -0.000024 -0.000022 -0.000053 df H 28.098004 30.106509 21.010774 0.000046 -0.000006 -0.000012 df H 23.420314 18.008802 24.754784 -0.000094 -0.000015 0.000063 df H 25.836713 20.364663 24.889227 -0.000019 0.000015 0.000006 df H 25.865609 18.038775 22.398772 -0.000119 -0.000034 0.000046 df H 32.179539 22.167851 20.507064 0.000013 0.000028 -0.000017 df H 33.095083 19.159949 21.797813 0.000018 0.000006 0.000041 df H 29.893374 20.251449 22.089029 0.000037 0.000006 0.000046 df H 24.192555 9.501045 22.524317 0.000035 0.000064 -0.000035 df H 24.771541 12.811197 22.871930 0.000025 0.000024 0.000086 df H 27.217032 10.595524 23.634971 0.000170 -0.000028 0.000115 df H 25.931761 7.238973 5.715176 -0.000038 0.000057 0.000024 df H 28.877582 8.592931 4.684705 0.000013 -0.000039 0.000021 df H 26.041384 10.455792 4.671438 0.000061 0.000033 0.000013 df H 31.383919 21.192496 5.583586 0.000066 0.000016 -0.000025 df H 29.080512 18.847012 4.764436 0.000061 0.000011 0.000005 df H 32.391703 18.124200 4.525878 -0.000039 -0.000029 -0.000061 df H 23.902269 14.651280 5.670138 -0.000008 -0.000027 -0.000010 df H 22.443582 16.510979 3.255687 0.000007 0.000008 0.000056 df H 23.441978 13.344632 2.553450 -0.000008 0.000024 -0.000079 df H 16.239546 4.764506 8.707833 -0.000019 0.000025 0.000000 df H 18.171055 1.973909 8.930906 0.000025 0.000029 -0.000051 df H 18.021178 3.700829 6.016336 -0.000008 -0.000001 -0.000034 df H 24.866346 6.231976 18.122817 -0.000031 -0.000031 -0.000036 df H 24.028998 2.947818 17.920793 -0.000022 -0.000050 -0.000025 df H 23.587942 4.626796 20.833870 0.000011 0.000035 -0.000019 df H 21.349686 14.950336 22.197927 0.000024 -0.000017 -0.000005 df H 19.858355 13.674253 24.984768 -0.000013 -0.000000 0.000062 df H 18.782055 16.613987 23.631397 0.000089 -0.000032 -0.000031 df binding energy -20.8323091Ha -566.87621eV -13072.732kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2184645Ha Electrostatic = 5.1439332Ha Exchange-correlation = 7.3439214Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4076214Ha ===================== Total DFT-D energy = -18979.0147191Ha Total Energy Binding E Time Iter Ef -18979.014719Ha -20.8323091Ha 87.5m 15 Df binding energy extrapolated to T=0K -20.8323091 Ha -566.87621 eV Evaluating last optimization step: Predicted energy change = -0.000226 Ha Actual energy change = -0.000305 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.622603 10.763803 9.335311 2 S 7.513891 11.414210 11.371089 3 Au 8.881911 11.031661 4.555483 4 S 7.589293 11.195367 2.485850 5 Au 9.579358 12.753027 6.930913 6 Au 11.568475 13.997290 8.529766 7 Au 7.367089 13.497865 5.343660 8 Au 7.665718 8.171615 6.733845 9 Au 5.678362 9.336237 8.367441 10 Au 8.046537 5.783193 5.278934 11 Au 12.277235 11.764090 7.096863 12 Au 14.124832 10.467246 8.623467 13 Au 11.810616 14.011444 5.671380 14 Au 14.493200 10.358463 5.827334 15 Au 7.167273 11.080993 6.837216 16 S 4.381801 8.143991 9.987628 17 S 16.458905 9.573176 4.705742 18 Au 12.527432 8.695260 7.010956 19 Au 11.372183 10.152601 9.398330 20 S 11.987035 11.283584 11.500232 21 Au 11.652367 10.345074 4.720641 22 S 12.578972 11.387123 2.726012 23 Au 12.411910 6.330652 8.593725 24 S 11.716047 16.116787 4.505139 25 S 11.179055 15.980644 9.826704 26 Au 10.345108 6.714220 6.788607 27 S 14.195897 5.820778 10.115707 28 Au 12.769531 6.224205 5.731685 29 S 14.709078 5.207403 4.726389 30 S 16.370213 9.923711 9.419163 31 Au 8.227175 5.613343 8.073398 32 S 6.447447 4.108537 8.730525 33 S 6.622218 4.622034 3.725755 34 S 7.080640 15.505318 4.043616 35 Au 9.361199 8.101090 9.137936 36 S 9.126133 6.923011 11.255909 37 Au 9.644468 8.316977 4.557464 38 S 10.321790 7.099382 2.556050 39 Au 7.114002 13.465801 8.155393 40 Au 5.490407 9.449311 5.502983 41 S 3.727730 8.265985 4.360453 42 S 6.579768 15.708355 8.884287 43 Au 5.424228 6.132908 9.355596 44 Au 5.198173 6.476057 4.006492 45 Au 8.874040 15.818459 9.377807 46 Au 9.397566 15.795664 4.304565 47 Au 15.250283 7.900090 9.844854 48 Au 15.540771 7.408880 4.663090 49 Au 10.647358 5.147929 3.839392 50 S 10.998981 3.012743 4.776824 51 Au 10.822879 3.194413 7.106666 52 Au 10.172014 5.046743 10.278677 53 S 10.735387 2.914710 9.436235 54 Au 13.979348 12.757644 4.038558 55 S 15.790240 13.862702 5.072109 56 Au 15.378108 13.852997 7.380261 57 Au 13.544962 12.715083 10.457500 58 S 15.347895 14.036961 9.717054 59 Au 5.625567 11.790427 3.645557 60 S 3.558206 12.456983 4.565517 61 Au 3.764510 12.444557 6.905701 62 Au 5.566220 12.017371 10.211977 63 S 3.518972 12.642984 9.229883 64 Au 9.946106 9.865297 6.973128 65 C 3.414266 8.992429 2.704212 66 C 7.354653 4.851122 2.055906 67 C 5.151180 8.517872 11.615742 68 C 6.878007 3.275976 10.312145 69 C 2.310680 11.350709 9.714142 70 C 3.400749 14.234852 4.134633 71 C 7.335146 9.459958 1.940383 72 C 8.386101 12.937528 11.894742 73 C 5.722131 15.690467 10.508653 74 C 11.336274 15.536935 11.603089 75 C 12.316302 15.940595 2.776279 76 C 6.908616 15.010535 2.280483 77 C 11.224002 12.422886 2.052946 78 C 15.634454 15.638665 4.638323 79 C 14.923506 15.792359 10.031405 80 C 13.054140 10.167691 12.499102 81 C 16.705846 10.700894 11.048418 82 C 13.558502 5.818890 11.837484 83 C 14.330457 4.742887 2.990368 84 C 16.377657 10.141555 2.960631 85 C 11.991167 7.722882 2.123536 86 C 9.522046 2.042065 4.277998 87 C 12.458029 2.528309 9.930621 88 C 10.356325 7.798845 12.290830 89 H 2.848810 8.259777 2.113926 90 H 4.344222 9.255655 2.190730 91 H 2.812500 9.896466 2.859876 92 H 6.605430 4.536185 1.317993 93 H 8.242767 4.209376 1.990256 94 H 7.646023 5.891944 1.879707 95 H 6.243078 8.445801 11.564709 96 H 4.758223 7.799552 12.346740 97 H 4.858341 9.538796 11.893896 98 H 7.599822 2.483090 10.080091 99 H 5.958321 2.837036 10.720786 100 H 7.317110 3.973510 11.032470 101 H 2.193353 11.403416 10.803905 102 H 2.648198 10.351760 9.418974 103 H 1.357823 11.592356 9.226770 104 H 2.473062 14.603867 4.590391 105 H 3.326989 14.306361 3.041917 106 H 4.256622 14.814101 4.498786 107 H 6.994017 8.826610 2.767970 108 H 8.296260 9.084548 1.566981 109 H 6.595570 9.465825 1.129480 110 H 8.515692 13.638613 11.058742 111 H 9.369457 12.616557 12.263251 112 H 7.818116 13.409532 12.706878 113 H 6.157642 14.954120 11.191539 114 H 4.672162 15.434560 10.319531 115 H 5.794430 16.697398 10.939318 116 H 10.930496 16.365975 12.197213 117 H 12.403599 15.407644 11.821786 118 H 10.808323 14.607718 11.836450 119 H 12.071785 16.868276 2.243105 120 H 11.851362 15.088490 2.274617 121 H 13.402907 15.798436 2.804234 122 H 5.888196 14.633406 2.138134 123 H 7.623542 14.227398 2.007601 124 H 7.069808 15.902862 1.662158 125 H 11.653035 13.068286 1.275918 126 H 10.745173 13.020025 2.837539 127 H 10.480981 11.749719 1.607602 128 H 15.743512 15.726439 3.549931 129 H 16.457050 16.171328 5.132376 130 H 14.672594 16.048991 4.965637 131 H 13.973273 16.069818 9.561932 132 H 15.739727 16.403485 9.625513 133 H 14.868823 15.931678 11.118423 134 H 12.393496 9.529848 13.099668 135 H 13.672200 10.776516 13.170812 136 H 13.687491 9.545708 11.852920 137 H 17.028678 11.730722 10.851871 138 H 17.513164 10.139009 11.534906 139 H 15.818892 10.716605 11.689011 140 H 12.802149 5.027737 11.919355 141 H 13.108535 6.779393 12.103304 142 H 14.402633 5.606910 12.507088 143 H 13.722497 3.830700 3.024341 144 H 15.281358 4.547183 2.479039 145 H 13.780507 5.532967 2.472018 146 H 16.607654 11.214586 2.954707 147 H 15.388744 9.973409 2.521231 148 H 17.140951 9.590913 2.394991 149 H 12.648536 7.753124 3.000508 150 H 11.876632 8.737234 1.722836 151 H 12.404960 7.061675 1.351228 152 H 8.593598 2.521268 4.607987 153 H 9.615708 1.044548 4.726032 154 H 9.536396 1.958394 3.183708 155 H 13.158704 3.297820 9.590182 156 H 12.715598 1.559918 9.483275 157 H 12.482201 2.448395 11.024809 158 H 11.297767 7.911377 11.746637 159 H 10.508589 7.236103 13.221370 160 H 9.939036 8.791743 12.505197 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000177 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.107363 Norm of Displacement of Cartesian Coordinates: 0.308096 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 198 -18979.0147191 -0.0003053 0.001150 0.083009 Step 198 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.305272E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.114964E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.830089E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.606737Ha -20.4243272Ha 1.49E-02 87.6m 1 Ef -18978.600280Ha -20.4178700Ha 1.16E-02 87.6m 2 Ef -18978.608272Ha -20.4258619Ha 2.57E-03 87.6m 3 Ef -18978.607536Ha -20.4251260Ha 1.23E-03 87.6m 4 Ef -18978.607431Ha -20.4250212Ha 8.57E-04 87.7m 5 Ef -18978.607390Ha -20.4249800Ha 5.75E-04 87.7m 6 Ef -18978.607388Ha -20.4249780Ha 9.14E-05 87.7m 7 Ef -18978.607408Ha -20.4249979Ha 3.95E-05 87.7m 8 Ef -18978.607412Ha -20.4250022Ha 1.83E-05 87.7m 9 Ef -18978.607414Ha -20.4250035Ha 1.08E-05 87.8m 10 Ef -18978.607415Ha -20.4250046Ha 6.27E-06 87.8m 11 Ef -18978.607416Ha -20.4250059Ha 2.33E-06 87.8m 12 Ef -18978.607416Ha -20.4250064Ha 9.91E-07 87.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16963Ha -4.616eV Energy of Lowest Unoccupied Molecular Orbital: -0.12063Ha -3.282eV 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 16.292595 20.373654 17.625645 0.000326 -0.004578 0.003317 df S 14.214129 21.493154 21.510424 -0.001139 -0.000919 -0.000709 df Au 16.787316 20.852499 8.605863 -0.000221 0.000301 -0.000609 df S 14.346746 21.166745 4.693377 0.000073 0.000062 -0.000062 df Au 18.104896 24.108328 13.089448 -0.002413 0.000679 -0.000946 df Au 21.862858 26.456225 16.115173 0.000223 0.002160 0.001487 df Au 13.922201 25.510810 10.086500 0.000118 0.002131 -0.000533 df Au 14.483699 15.447407 12.721666 0.001366 0.001881 0.000807 df Au 10.721325 17.644157 15.806524 -0.002254 -0.003340 0.000453 df Au 15.213788 10.933778 9.977688 -0.005169 -0.003326 0.000240 df Au 23.202722 22.238342 13.405985 -0.000385 0.000458 -0.000047 df Au 26.691575 19.785841 16.295933 -0.005884 0.001623 -0.001548 df Au 22.319901 26.484036 10.705001 0.000057 -0.002854 -0.000371 df Au 27.388634 19.578277 11.011373 0.006404 -0.001668 0.000762 df Au 13.544561 20.946828 12.914025 -0.000509 0.001827 -0.000739 df S 8.269532 15.386619 18.865365 -0.000737 0.000607 -0.000114 df S 31.103671 18.091175 8.890672 -0.000043 -0.000019 0.000178 df Au 23.673513 16.438689 13.250001 -0.000156 0.001765 -0.001646 df Au 21.487769 19.196060 17.757017 -0.000063 -0.000610 0.000259 df S 22.656805 21.326623 21.729155 -0.000090 0.000298 0.000210 df Au 22.019471 19.550056 8.919782 0.000466 0.000500 -0.000098 df S 23.771343 21.518588 5.146950 -0.000303 -0.000062 0.000130 df Au 23.451606 11.974792 16.242756 0.004211 -0.002668 0.002378 df S 22.139553 30.459406 8.495800 0.000149 -0.000136 -0.000034 df S 21.131051 30.203891 18.570188 0.000161 0.000856 -0.000815 df Au 19.547063 12.699385 12.830190 -0.001824 -0.002125 -0.001873 df S 26.817878 11.016488 19.118238 0.001129 0.000014 -0.000827 df Au 24.127175 11.767591 10.830270 -0.004838 0.002689 0.000329 df S 27.792614 9.844241 8.930484 0.000011 0.000021 -0.000644 df S 30.934203 18.759726 17.792149 0.000116 -0.000019 0.000248 df Au 15.543229 10.616192 15.258388 0.005713 0.002809 0.000539 df S 12.188957 7.765805 16.498375 -0.000314 0.000238 -0.000099 df S 12.524641 8.744654 7.037717 0.000081 -0.000078 -0.000033 df S 13.380203 29.296275 7.616807 0.000051 -0.000071 -0.000014 df Au 17.688404 15.325658 17.263624 0.000424 0.000322 -0.000008 df S 17.238081 13.099752 21.264405 -0.000133 0.000149 0.000367 df Au 18.232857 15.717535 8.611044 -0.000608 -0.000286 0.000570 df S 19.515688 13.411092 4.832055 0.000649 -0.000016 0.000092 df Au 13.446484 25.449350 15.409946 -0.000002 -0.001748 -0.000526 df Au 10.373337 17.862016 10.397224 0.004379 0.002829 0.000030 df S 7.043604 15.621190 8.243610 0.000011 0.000285 -0.000378 df S 12.439746 29.684805 16.794965 -0.000192 0.000537 -0.000204 df Au 10.247533 11.587496 17.675164 -0.000164 -0.000037 -0.000493 df Au 9.830078 12.247598 7.567442 0.000032 0.000077 0.000030 df Au 16.775934 29.888048 17.731124 0.000123 -0.000215 -0.000185 df Au 17.758543 29.849563 8.112177 -0.000119 0.000346 0.000282 df Au 28.811810 14.943947 18.608080 -0.000267 0.000424 -0.000033 df Au 29.371343 14.000667 8.816408 -0.000097 0.000136 0.000203 df Au 20.126849 9.719827 7.251719 -0.001048 -0.000320 0.000015 df S 20.783642 5.689668 9.030946 0.000294 -0.000040 0.000076 df Au 20.448350 6.043469 13.431367 0.000343 0.000079 0.000096 df Au 19.219305 9.553054 19.421268 -0.000182 0.000153 -0.000527 df S 20.280057 5.521885 17.832631 -0.000103 -0.000100 0.000150 df Au 26.413733 24.107244 7.633071 0.000035 -0.000221 0.000104 df S 29.830679 26.195668 9.595080 -0.000081 0.000169 -0.000075 df Au 29.060897 26.184668 13.958868 0.000340 -0.000222 0.000008 df Au 25.601866 24.033643 19.768883 0.000171 0.000024 0.000050 df S 29.006129 26.535023 18.373740 -0.000206 0.000081 0.000021 df Au 10.629550 22.280518 6.881119 -0.000087 -0.000095 0.000016 df S 6.721746 23.524250 8.630171 0.000141 0.000187 0.000108 df Au 7.135056 23.515952 13.048186 -0.000015 -0.000106 -0.000072 df Au 10.557789 22.676828 19.293557 0.000632 0.001241 0.000393 df S 6.700002 23.906146 17.440504 -0.000214 -0.000221 0.000044 df Au 18.795570 18.649194 13.173480 0.001987 -0.000832 0.000432 df C 6.440046 16.996145 5.117864 -0.000040 0.000039 0.000220 df C 13.909509 9.172866 3.882622 0.000007 -0.000068 -0.000016 df C 9.699727 16.080081 21.955193 0.000059 0.000094 0.000168 df C 13.009059 6.195915 19.486091 0.000033 0.000191 -0.000247 df C 4.396140 21.490341 18.379213 -0.000010 -0.000218 0.000034 df C 6.407094 26.880257 7.808550 0.000156 -0.000119 -0.000047 df C 13.870406 17.889137 3.654473 0.000076 -0.000039 0.000238 df C 15.844556 24.381405 22.517829 0.000182 -0.000472 -0.000296 df C 10.825136 29.632182 19.867943 0.000047 0.000056 -0.000094 df C 21.424795 29.357784 21.925742 0.000085 -0.000024 -0.000256 df C 23.285363 30.117806 5.233587 -0.000080 0.000013 -0.000054 df C 13.056402 28.348747 4.287793 -0.000111 -0.000085 -0.000070 df C 21.209508 23.468736 3.868264 -0.000090 0.000057 0.000060 df C 29.540163 29.549933 8.771523 0.000033 -0.000296 0.000114 df C 28.203234 29.852791 18.969317 -0.000137 0.000279 -0.000055 df C 24.666399 19.215110 23.620934 -0.000033 -0.000451 -0.000188 df C 31.574077 20.227408 20.868676 -0.000318 -0.000208 -0.000379 df C 25.608953 11.003722 22.372079 -0.001337 -0.000239 -0.000277 df C 27.083111 8.967613 5.650555 -0.000104 0.000005 0.000210 df C 30.936824 19.156730 5.589070 -0.000114 0.000169 -0.000049 df C 22.667119 14.593251 4.008298 0.000131 -0.000023 -0.000059 df C 17.992177 3.857650 8.086142 -0.000016 -0.000018 0.000043 df C 23.533703 4.787627 18.765685 -0.000145 0.000153 -0.000258 df C 19.555047 14.755397 23.227331 -0.000065 0.000069 0.000082 df H 5.372116 15.610213 4.003310 0.000083 -0.000072 -0.000039 df H 8.193226 17.497750 4.141601 -0.000029 -0.000007 -0.000087 df H 5.300414 18.701958 5.416477 0.000011 0.000026 0.000011 df H 12.493735 8.575881 2.488860 -0.000003 -0.000007 0.000019 df H 15.587784 7.959953 3.760486 -0.000021 0.000003 -0.000005 df H 14.460471 11.139229 3.547312 0.000001 0.000010 0.000031 df H 11.763684 15.942965 21.874709 -0.000006 -0.000016 0.000004 df H 8.943769 14.717036 23.323399 0.000011 -0.000003 -0.000008 df H 9.143069 18.007269 22.484275 -0.000024 -0.000087 -0.000052 df H 14.378263 4.702440 19.047299 -0.000013 -0.000062 0.000001 df H 11.275381 5.359774 20.261086 0.000027 -0.000056 0.000140 df H 13.834544 7.516703 20.847529 -0.000014 -0.000018 0.000055 df H 4.187044 21.601948 20.439242 0.000020 0.000112 0.000021 df H 5.012626 19.593136 17.827523 -0.000021 0.000051 -0.000002 df H 2.594891 21.959661 17.465726 -0.000010 0.000047 0.000064 df H 4.655297 27.573852 8.675733 -0.000059 0.000012 -0.000015 df H 6.257598 27.010176 5.744000 -0.000128 -0.000049 -0.000017 df H 8.023205 27.983024 8.487315 -0.000060 -0.000016 -0.000027 df H 13.223367 16.688104 5.214010 -0.000051 -0.000001 -0.000038 df H 15.687730 17.183153 2.948342 -0.000020 0.000019 -0.000028 df H 12.474625 17.903453 2.120285 -0.000016 -0.000013 -0.000015 df H 16.072500 25.714795 20.943306 -0.000125 0.000048 -0.000039 df H 17.709921 23.788565 23.207360 -0.000031 -0.000013 0.000140 df H 14.766341 25.257334 24.058853 0.000139 0.000006 0.000102 df H 11.655212 28.235759 21.148920 0.000002 -0.000040 0.000023 df H 8.841243 29.145927 19.513078 -0.000004 0.000060 -0.000003 df H 10.959773 31.531094 20.691324 0.000026 -0.000039 -0.000031 df H 20.654064 30.921036 23.050770 0.000025 0.000036 0.000036 df H 23.440857 29.115085 22.343608 -0.000043 0.000037 0.000002 df H 20.427298 27.599993 22.360878 -0.000110 -0.000041 0.000075 df H 22.828196 31.867780 4.218476 -0.000063 -0.000059 -0.000050 df H 22.409173 28.505498 4.287029 0.000034 0.000080 0.000029 df H 25.338300 29.847319 5.295093 0.000042 -0.000023 0.000006 df H 11.128876 27.632707 4.022471 -0.000006 0.000036 0.000030 df H 14.409830 26.868943 3.778188 0.000019 -0.000011 0.000018 df H 13.359579 30.031260 3.113782 0.000017 -0.000010 -0.000020 df H 22.021333 24.688363 2.400460 0.000100 -0.000060 -0.000024 df H 20.298531 24.596600 5.347448 0.000031 0.000004 -0.000045 df H 19.811200 22.191947 3.023942 0.000061 -0.000050 -0.000100 df H 29.747754 29.714424 6.714677 0.000073 0.000005 0.000005 df H 31.095206 30.556700 9.704324 0.000143 -0.000055 -0.000008 df H 27.722714 30.328357 9.387112 0.000036 -0.000014 -0.000029 df H 26.409115 30.377556 18.079742 0.000024 -0.000117 0.000075 df H 29.748189 31.007349 18.207254 -0.000005 -0.000056 0.000007 df H 28.097479 30.112344 21.023827 0.000105 -0.000054 -0.000000 df H 23.414438 18.012651 24.754357 -0.000066 0.000189 0.000171 df H 25.829688 20.366411 24.894046 -0.000073 0.000026 0.000049 df H 25.868625 18.042223 22.402939 -0.000035 0.000127 0.000037 df H 32.188160 22.172733 20.498686 0.000135 0.000062 0.000032 df H 33.100139 19.164390 21.786635 0.000075 0.000033 0.000116 df H 29.901181 20.258686 22.084183 0.000025 -0.000046 0.000183 df H 24.186905 9.502585 22.524948 0.000313 0.000023 -0.000038 df H 24.760169 12.817978 22.879945 0.000389 0.000144 0.000233 df H 27.207465 10.607326 23.635730 0.000348 0.000106 0.000239 df H 25.937237 7.241803 5.712385 0.000035 0.000046 0.000024 df H 28.881586 8.599213 4.686428 0.000006 -0.000076 0.000012 df H 26.043715 10.459046 4.668542 0.000065 0.000051 -0.000017 df H 31.365013 21.185693 5.572321 0.000082 0.000001 0.000008 df H 29.066599 18.829836 4.765521 0.000092 -0.000084 -0.000023 df H 32.378665 18.117142 4.518386 -0.000074 -0.000082 -0.000081 df H 23.910406 14.658376 5.664490 -0.000057 0.000054 0.000016 df H 22.444272 16.507835 3.246973 -0.000015 0.000006 0.000046 df H 23.449987 13.343000 2.550034 -0.000029 0.000050 -0.000127 df H 16.237384 4.766819 8.703829 -0.000031 0.000045 -0.000005 df H 18.164531 1.973288 8.935174 0.000037 0.000024 -0.000110 df H 18.025165 3.696394 6.018515 0.000039 0.000005 -0.000042 df H 24.859948 6.240001 18.123146 -0.000064 -0.000040 0.000086 df H 24.017141 2.956247 17.921455 -0.000070 -0.000087 0.000048 df H 23.581952 4.636124 20.833470 0.000110 0.000018 -0.000009 df H 21.335327 14.972708 22.202151 -0.000042 -0.000004 -0.000055 df H 19.841192 13.690840 24.985384 -0.000010 0.000007 0.000080 df H 18.762239 16.630010 23.632311 0.000078 -0.000032 -0.000066 df binding energy -20.8325502Ha -566.88278eV -13072.884kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1979744Ha Electrostatic = 5.1223818Ha Exchange-correlation = 7.3446639Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4075438Ha ===================== Total DFT-D energy = -18979.0149603Ha Total Energy Binding E Time Iter Ef -18979.014960Ha -20.8325502Ha 87.9m 14 Df binding energy extrapolated to T=0K -20.8325502 Ha -566.88278 eV Evaluating last optimization step: Predicted energy change = -0.000177 Ha Actual energy change = -0.000241 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.621670 10.781274 9.327090 2 S 7.521793 11.373687 11.382826 3 Au 8.883465 11.034667 4.554026 4 S 7.591971 11.200959 2.483628 5 Au 9.580698 12.757578 6.926638 6 Au 11.569326 14.000031 8.527782 7 Au 7.367312 13.499739 5.337546 8 Au 7.664443 8.174416 6.732016 9 Au 5.673481 9.336886 8.364452 10 Au 8.050790 5.785906 5.279965 11 Au 12.278352 11.768024 7.094142 12 Au 14.124573 10.470216 8.623436 13 Au 11.811183 14.014748 5.664843 14 Au 14.493441 10.360378 5.826968 15 Au 7.167473 11.084584 6.833808 16 S 4.376048 8.142248 9.983121 17 S 16.459354 9.573438 4.704741 18 Au 12.527484 8.698980 7.011599 19 Au 11.370838 10.158117 9.396609 20 S 11.989465 11.285563 11.498574 21 Au 11.652202 10.345444 4.720145 22 S 12.579253 11.387146 2.723649 23 Au 12.410055 6.336787 8.595296 24 S 11.715747 16.118423 4.495784 25 S 11.182070 15.983211 9.826921 26 Au 10.343860 6.720225 6.789444 27 S 14.191410 5.829674 10.116936 28 Au 12.767551 6.227141 5.731132 29 S 14.707218 5.209348 4.725808 30 S 16.369675 9.927219 9.415200 31 Au 8.225122 5.617847 8.074391 32 S 6.450118 4.109487 8.730564 33 S 6.627755 4.627471 3.724199 34 S 7.080499 15.502921 4.030641 35 Au 9.360300 8.109989 9.135516 36 S 9.121999 6.932090 11.252639 37 Au 9.648412 8.317361 4.556768 38 S 10.327257 7.096844 2.557013 39 Au 7.115573 13.467216 8.154592 40 Au 5.489333 9.452172 5.501974 41 S 3.727315 8.266378 4.362331 42 S 6.582830 15.708522 8.887513 43 Au 5.422761 6.131839 9.353294 44 Au 5.201853 6.481150 4.004518 45 Au 8.877442 15.816074 9.382907 46 Au 9.397416 15.795708 4.292779 47 Au 15.246553 7.907996 9.846972 48 Au 15.542646 7.408834 4.665442 49 Au 10.650670 5.143511 3.837444 50 S 10.998230 3.010843 4.778971 51 Au 10.820801 3.198066 7.107573 52 Au 10.170418 5.055259 10.277292 53 S 10.731744 2.922056 9.436622 54 Au 13.977545 12.757004 4.039247 55 S 15.785716 13.862151 5.077498 56 Au 15.378365 13.856329 7.386715 57 Au 13.547924 12.718056 10.461242 58 S 15.349382 14.041730 9.722965 59 Au 5.624915 11.790342 3.641332 60 S 3.556995 12.448497 4.566890 61 Au 3.775709 12.444106 6.904803 62 Au 5.586941 12.000061 10.209711 63 S 3.545488 12.650588 9.229117 64 Au 9.946188 9.868729 6.971106 65 C 3.407926 8.993973 2.708257 66 C 7.360595 4.854072 2.054595 67 C 5.132874 8.509212 11.618188 68 C 6.884098 3.278737 10.311595 69 C 2.326337 11.372199 9.725861 70 C 3.390488 14.224420 4.132107 71 C 7.339903 9.466524 1.933864 72 C 8.384578 12.902084 11.915922 73 C 5.728415 15.680675 10.513663 74 C 11.337513 15.535470 11.602603 75 C 12.322084 15.937657 2.769495 76 C 6.909150 15.001511 2.269002 77 C 11.223589 12.419120 2.046997 78 C 15.631981 15.637151 4.641690 79 C 14.924509 15.797417 10.038130 80 C 13.052896 10.168198 12.499660 81 C 16.708282 10.703883 11.043228 82 C 13.551674 5.822919 11.838794 83 C 14.331765 4.745456 2.990145 84 C 16.371062 10.137305 2.957609 85 C 11.994923 7.722416 2.121100 86 C 9.521050 2.041380 4.279002 87 C 12.453499 2.533503 9.930373 88 C 10.348085 7.808220 12.291374 89 H 2.842801 8.260569 2.118461 90 H 4.335669 9.259411 2.191641 91 H 2.804858 9.896650 2.866276 92 H 6.611400 4.538161 1.317048 93 H 8.248700 4.212226 1.989964 94 H 7.652152 5.894626 1.877157 95 H 6.225073 8.436654 11.575597 96 H 4.732839 7.787920 12.342211 97 H 4.838304 9.529036 11.898166 98 H 7.608649 2.488424 10.079396 99 H 5.966675 2.836270 10.721705 100 H 7.320925 3.977668 11.032037 101 H 2.215688 11.431259 10.815981 102 H 2.652568 10.368241 9.433919 103 H 1.373157 11.620552 9.242464 104 H 2.463477 14.591454 4.591000 105 H 3.311378 14.293170 3.039594 106 H 4.245697 14.807979 4.491294 107 H 6.997504 8.830965 2.759135 108 H 8.301589 9.092933 1.560195 109 H 6.601288 9.474099 1.122006 110 H 8.505201 13.607684 11.082721 111 H 9.371687 12.588367 12.280806 112 H 7.814011 13.365606 12.731397 113 H 6.167673 14.941720 11.191526 114 H 4.678585 15.423360 10.325876 115 H 5.799662 16.685536 10.949377 116 H 10.929660 16.362708 12.197942 117 H 12.404367 15.407040 11.823728 118 H 10.809661 14.605287 11.832867 119 H 12.080161 16.863703 2.232322 120 H 11.858424 15.084460 2.268598 121 H 13.408451 15.794521 2.802043 122 H 5.889147 14.622599 2.128600 123 H 7.625353 14.218432 1.999331 124 H 7.069585 15.891859 1.647742 125 H 11.653188 13.064519 1.270269 126 H 10.741520 13.015960 2.829748 127 H 10.483636 11.743472 1.600201 128 H 15.741834 15.724196 3.553254 129 H 16.454875 16.169909 5.135307 130 H 14.670228 16.049075 4.967446 131 H 13.975102 16.075110 9.567388 132 H 15.742064 16.408383 9.634864 133 H 14.868546 15.934766 11.125330 134 H 12.390387 9.531884 13.099442 135 H 13.668482 10.777440 13.173362 136 H 13.689087 9.547533 11.855125 137 H 17.033241 11.733305 10.847437 138 H 17.515839 10.141358 11.528991 139 H 15.823024 10.720435 11.686446 140 H 12.799159 5.028551 11.919689 141 H 13.102517 6.782982 12.107545 142 H 14.397570 5.613155 12.507490 143 H 13.725395 3.832197 3.022864 144 H 15.283477 4.550508 2.479951 145 H 13.781740 5.534689 2.470486 146 H 16.597650 11.210986 2.948745 147 H 15.381382 9.964320 2.521805 148 H 17.134052 9.587178 2.391027 149 H 12.652842 7.756878 2.997519 150 H 11.876997 8.735570 1.718224 151 H 12.409199 7.060812 1.349420 152 H 8.592454 2.522492 4.605868 153 H 9.612256 1.044219 4.728290 154 H 9.538506 1.956047 3.184861 155 H 13.155318 3.302066 9.590356 156 H 12.709324 1.564379 9.483625 157 H 12.479032 2.453331 11.024598 158 H 11.290169 7.923216 11.748872 159 H 10.499506 7.244880 13.221696 160 H 9.928549 8.800222 12.505680 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000153 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.117756 Norm of Displacement of Cartesian Coordinates: 0.271281 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 199 -18979.0149603 -0.0002411 0.001410 0.054683 Step 199 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.241135E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.140982E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.546833E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607129Ha -20.4247190Ha 1.49E-02 88.0m 1 Ef -18978.600515Ha -20.4181046Ha 1.16E-02 88.0m 2 Ef -18978.608508Ha -20.4260982Ha 2.57E-03 88.0m 3 Ef -18978.607774Ha -20.4253644Ha 1.23E-03 88.0m 4 Ef -18978.607669Ha -20.4252593Ha 8.55E-04 88.1m 5 Ef -18978.607629Ha -20.4252185Ha 5.75E-04 88.1m 6 Ef -18978.607627Ha -20.4252168Ha 9.13E-05 88.1m 7 Ef -18978.607647Ha -20.4252366Ha 3.94E-05 88.1m 8 Ef -18978.607651Ha -20.4252408Ha 1.82E-05 88.1m 9 Ef -18978.607652Ha -20.4252421Ha 1.09E-05 88.2m 10 Ef -18978.607653Ha -20.4252434Ha 6.03E-06 88.2m 11 Ef -18978.607655Ha -20.4252446Ha 2.31E-06 88.2m 12 Ef -18978.607655Ha -20.4252452Ha 9.83E-07 88.2m 13 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: -0.12044Ha -3.277eV 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 16.290772 20.412659 17.607480 -0.000681 -0.003402 0.003528 df S 14.232694 21.439642 21.525833 -0.000845 -0.002474 -0.000588 df Au 16.791075 20.856944 8.604379 -0.000151 0.000428 -0.000475 df S 14.352921 21.176450 4.690190 0.000147 0.000100 -0.000083 df Au 18.108274 24.115702 13.083174 -0.002456 0.000701 -0.000970 df Au 21.865674 26.456606 16.115867 0.000223 0.001987 0.001718 df Au 13.920501 25.513668 10.081698 0.000106 0.002097 -0.000692 df Au 14.479751 15.451639 12.717541 0.001335 0.001747 0.000732 df Au 10.708596 17.642631 15.799341 -0.002570 -0.003408 0.000483 df Au 15.222707 10.938911 9.977424 -0.005093 -0.003323 0.000343 df Au 23.205619 22.244453 13.401919 -0.000423 0.000403 0.000138 df Au 26.690585 19.789213 16.297797 -0.005729 0.001465 -0.001259 df Au 22.320342 26.489870 10.695103 0.000135 -0.002669 -0.000749 df Au 27.389559 19.580035 11.011618 0.006301 -0.001656 0.000808 df Au 13.544794 20.952465 12.908078 -0.000017 0.002377 -0.000597 df S 8.253758 15.378048 18.852153 -0.000635 0.000714 0.000107 df S 31.104588 18.090211 8.888614 0.000096 -0.000176 0.000257 df Au 23.673687 16.444526 13.252060 -0.000166 0.001844 -0.001564 df Au 21.486198 19.207460 17.752928 0.000124 -0.000545 0.000199 df S 22.666398 21.330654 21.723548 0.000167 0.000379 -0.000007 df Au 22.019366 19.548582 8.919105 0.000100 0.000279 0.000124 df S 23.772391 21.516569 5.141886 -0.000316 0.000059 -0.000016 df Au 23.446576 11.985733 16.246368 0.004464 -0.002699 0.002618 df S 22.135953 30.462439 8.481465 0.000170 -0.000137 -0.000067 df S 21.140523 30.201571 18.579271 0.000096 0.001046 -0.001011 df Au 19.543470 12.710887 12.832469 -0.001937 -0.001902 -0.002097 df S 26.807601 11.030830 19.121297 0.000991 0.000365 -0.001190 df Au 24.122082 11.771367 10.830125 -0.004818 0.002630 0.000219 df S 27.788492 9.846574 8.931494 -0.000014 0.000041 -0.000942 df S 30.933003 18.763923 17.786344 -0.000114 -0.000111 0.000284 df Au 15.536807 10.623890 15.259614 0.005391 0.002584 0.000679 df S 12.192786 7.764152 16.495986 -0.000200 0.000358 0.000033 df S 12.536993 8.756210 7.030651 0.000245 -0.000067 -0.000097 df S 13.376270 29.292550 7.601715 -0.000031 -0.000082 -0.000057 df Au 17.684288 15.343862 17.259628 0.000679 -0.000079 -0.000204 df S 17.224167 13.117322 21.257923 -0.000108 0.000277 0.000487 df Au 18.240465 15.718378 8.609374 -0.000399 -0.000419 0.000731 df S 19.525391 13.406953 4.833454 0.000763 -0.000089 0.000205 df Au 13.451645 25.447317 15.415019 -0.000387 -0.001997 -0.000284 df Au 10.370232 17.867155 10.395150 0.004279 0.002741 0.000056 df S 7.042672 15.620263 8.246429 0.000090 0.000289 -0.000394 df S 12.448692 29.677876 16.814443 -0.000190 0.000603 -0.000464 df Au 10.240995 11.580878 17.667524 -0.000048 -0.000221 -0.000532 df Au 9.837301 12.256337 7.562211 -0.000050 0.000264 0.000048 df Au 16.786042 29.878881 17.749366 0.000319 -0.000301 0.000113 df Au 17.755044 29.850671 8.094883 -0.000130 0.000391 0.000313 df Au 28.805007 14.954874 18.610156 -0.000298 0.000578 -0.000072 df Au 29.373193 13.999620 8.820149 -0.000046 0.000072 0.000240 df Au 20.134128 9.714627 7.250722 -0.001039 -0.000482 0.000013 df S 20.784594 5.690058 9.039615 0.000263 0.000160 0.000111 df Au 20.445291 6.052326 13.438003 0.000294 0.000060 0.000088 df Au 19.211950 9.568304 19.422629 -0.000127 0.000066 -0.000612 df S 20.273199 5.535460 17.838451 0.000013 -0.000099 0.000044 df Au 26.411685 24.108343 7.628025 0.000087 -0.000217 0.000045 df S 29.822927 26.202371 9.593496 -0.000239 0.000278 -0.000068 df Au 29.061380 26.192190 13.959003 0.000395 -0.000234 0.000162 df Au 25.609249 24.038686 19.766871 0.000093 -0.000059 0.000066 df S 29.012211 26.540639 18.373217 -0.000285 -0.000075 0.000009 df Au 10.628726 22.280243 6.871820 -0.000150 0.000032 -0.000056 df S 6.718254 23.510494 8.625543 0.000142 0.000010 0.000363 df Au 7.151240 23.511190 13.039514 0.000006 0.000101 -0.000206 df Au 10.593877 22.650250 19.283513 0.001119 0.001761 -0.000095 df S 6.742626 23.909502 17.432000 -0.000165 -0.000185 -0.000236 df Au 18.795522 18.654459 13.170021 0.002112 -0.001004 0.000476 df C 6.427996 16.996818 5.124184 -0.000114 0.000075 0.000397 df C 13.923629 9.184724 3.877013 -0.000015 -0.000101 0.000022 df C 9.662245 16.060737 21.953230 -0.000018 -0.000042 0.000198 df C 13.013737 6.196899 19.483978 0.000044 0.000215 -0.000412 df C 4.421070 21.517067 18.390148 -0.000208 -0.000220 0.000181 df C 6.395221 26.865618 7.803171 0.000098 -0.000253 -0.000064 df C 13.881990 17.901232 3.640674 0.000116 -0.000068 0.000237 df C 15.838150 24.343285 22.546538 0.000403 0.000022 -0.000507 df C 10.841582 29.601791 19.891664 0.000025 -0.000036 -0.000060 df C 21.433409 29.344743 21.932791 0.000066 -0.000120 -0.000312 df C 23.291071 30.114172 5.223351 0.000051 0.000080 -0.000019 df C 13.052812 28.338253 4.274242 -0.000128 -0.000082 -0.000193 df C 21.207709 23.461579 3.862256 -0.000104 -0.000013 0.000096 df C 29.532885 29.554814 8.765299 0.000092 -0.000410 0.000162 df C 28.212355 29.859574 18.970143 -0.000203 0.000413 -0.000088 df C 24.674797 19.217336 23.614483 -0.000169 -0.000636 -0.000200 df C 31.578828 20.233310 20.859725 -0.000446 -0.000244 -0.000598 df C 25.598183 11.012282 22.376025 -0.001675 -0.000453 -0.000168 df C 27.086080 8.970834 5.651419 -0.000073 0.000106 0.000448 df C 30.925168 19.151375 5.584997 -0.000123 0.000282 -0.000224 df C 22.675167 14.590650 4.006765 0.000151 -0.000106 -0.000111 df C 17.992543 3.858381 8.096219 -0.000028 0.000033 0.000108 df C 23.523086 4.795907 18.777941 -0.000269 0.000129 -0.000381 df C 19.532375 14.770368 23.232106 -0.000096 -0.000072 0.000079 df H 5.360352 15.609764 4.010618 0.000097 -0.000072 -0.000066 df H 8.177535 17.502692 4.143237 -0.000009 -0.000029 -0.000120 df H 5.285646 18.699861 5.426882 0.000036 -0.000001 0.000002 df H 12.509026 8.586794 2.482420 -0.000005 -0.000013 0.000016 df H 15.602703 7.972773 3.756146 -0.000012 0.000015 -0.000003 df H 14.474005 11.151254 3.541655 0.000005 0.000009 0.000029 df H 11.726676 15.923478 21.886827 -0.000013 -0.000008 -0.000019 df H 8.894946 14.692598 23.309660 -0.000050 -0.000013 -0.000061 df H 9.102574 17.986125 22.485847 -0.000030 -0.000095 -0.000044 df H 14.389271 4.708800 19.047352 -0.000011 -0.000054 0.000009 df H 11.281862 5.354371 20.256027 0.000033 -0.000057 0.000155 df H 13.831836 7.520363 20.847383 -0.000037 -0.000007 0.000084 df H 4.221621 21.638324 20.450566 0.000017 0.000076 0.000007 df H 5.019217 19.611917 17.844019 0.000016 -0.000014 0.000001 df H 2.620307 21.997829 17.481549 -0.000025 0.000023 0.000054 df H 4.644931 27.557597 8.674728 -0.000042 0.000043 0.000004 df H 6.240583 26.995703 5.739006 -0.000129 -0.000012 -0.000006 df H 8.011486 27.971090 8.477838 -0.000006 0.000012 0.000006 df H 13.232976 16.695354 5.195562 -0.000102 0.000020 -0.000047 df H 15.701131 17.199495 2.934984 -0.000023 0.000028 -0.000067 df H 12.488681 17.918645 2.104253 -0.000013 -0.000011 -0.000036 df H 16.048741 25.683324 20.975807 -0.000219 -0.000004 0.000013 df H 17.711381 23.768910 23.230304 -0.000006 0.000034 0.000137 df H 14.751460 25.202651 24.091245 0.000071 0.000096 0.000082 df H 11.679963 28.199589 21.161031 0.000043 -0.000063 0.000027 df H 8.858215 29.111574 19.539450 -0.000005 0.000041 0.000011 df H 10.972849 31.495695 20.727385 0.000038 -0.000025 -0.000015 df H 20.659141 30.903201 23.062150 0.000023 0.000045 0.000058 df H 23.449133 29.103059 22.353026 -0.000056 0.000046 0.000052 df H 20.437117 27.584409 22.360154 -0.000140 -0.000021 0.000076 df H 22.838459 31.862302 4.203036 -0.000049 -0.000069 -0.000050 df H 22.416521 28.500323 4.277581 0.000012 0.000046 0.000016 df H 25.343418 29.842174 5.291801 0.000019 -0.000048 0.000023 df H 11.126325 27.618449 4.011440 -0.000014 0.000024 0.000061 df H 14.408865 26.860087 3.767054 0.000036 -0.000005 0.000022 df H 13.353274 30.019547 3.097979 0.000030 -0.000028 0.000004 df H 22.016690 24.682717 2.394112 0.000088 -0.000048 -0.000022 df H 20.294465 24.588086 5.341021 0.000040 -0.000014 -0.000045 df H 19.812128 22.181832 3.017986 0.000073 -0.000059 -0.000115 df H 29.741150 29.716677 6.708208 0.000061 0.000030 -0.000025 df H 31.087439 30.563733 9.696619 0.000144 -0.000021 -0.000038 df H 27.715158 30.334478 9.378639 0.000018 -0.000009 -0.000066 df H 26.420631 30.387542 18.077791 0.000051 -0.000118 0.000055 df H 29.761080 31.011936 18.212453 0.000020 -0.000074 0.000033 df H 28.103791 30.117207 21.024750 0.000136 -0.000057 0.000005 df H 23.423070 18.014297 24.747147 -0.000019 0.000291 0.000223 df H 25.836141 20.368901 24.889359 -0.000063 0.000039 0.000067 df H 25.880117 18.047685 22.396335 0.000060 0.000218 0.000017 df H 32.195693 22.177567 20.488615 0.000186 0.000065 0.000071 df H 33.105030 19.169345 21.776586 0.000090 0.000045 0.000122 df H 29.908184 20.267132 22.078367 0.000020 -0.000080 0.000205 df H 24.180354 9.507425 22.528623 0.000419 -0.000038 -0.000017 df H 24.749433 12.825970 22.886050 0.000579 0.000208 0.000258 df H 27.198606 10.618590 23.637928 0.000313 0.000174 0.000221 df H 25.943901 7.242413 5.710107 0.000066 0.000025 0.000007 df H 28.886523 8.605556 4.689676 0.000001 -0.000099 -0.000003 df H 26.045590 10.460134 4.667181 0.000061 0.000050 -0.000051 df H 31.346980 21.181528 5.565523 0.000071 -0.000021 0.000044 df H 29.053157 18.817792 4.767942 0.000057 -0.000114 -0.000028 df H 32.366785 18.114441 4.511586 -0.000088 -0.000105 -0.000051 df H 23.917987 14.662750 5.663090 -0.000076 0.000101 0.000033 df H 22.449032 16.502866 3.240107 -0.000028 0.000021 0.000034 df H 23.459832 13.337856 2.551825 -0.000051 0.000062 -0.000114 df H 16.237754 4.770745 8.709024 -0.000023 0.000030 -0.000012 df H 18.161628 1.975679 8.949766 0.000034 -0.000006 -0.000132 df H 18.028666 3.691861 6.029049 0.000062 0.000013 -0.000034 df H 24.853404 6.246602 18.139532 -0.000046 -0.000009 0.000144 df H 24.005505 2.963777 17.934926 -0.000087 -0.000090 0.000108 df H 23.566574 4.643076 20.845858 0.000135 -0.000009 0.000008 df H 21.316234 14.991930 22.214121 -0.000074 0.000004 -0.000053 df H 19.813097 13.702407 24.988851 -0.000025 0.000021 0.000058 df H 18.736163 16.643509 23.638187 0.000046 -0.000006 -0.000070 df binding energy -20.8327623Ha -566.88855eV -13073.017kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1903680Ha Electrostatic = 5.1136314Ha Exchange-correlation = 7.3455692Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4075172Ha ===================== Total DFT-D energy = -18979.0151724Ha Total Energy Binding E Time Iter Ef -18979.015172Ha -20.8327623Ha 88.3m 14 Df binding energy extrapolated to T=0K -20.8327623 Ha -566.88855 eV Evaluating last optimization step: Predicted energy change = -0.000153 Ha Actual energy change = -0.000212 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.620705 10.801914 9.317477 2 S 7.531617 11.345370 11.390980 3 Au 8.885454 11.037019 4.553241 4 S 7.595239 11.206095 2.481942 5 Au 9.582486 12.761480 6.923317 6 Au 11.570816 14.000233 8.528150 7 Au 7.366412 13.501252 5.335005 8 Au 7.662354 8.176655 6.729833 9 Au 5.666745 9.336078 8.360651 10 Au 8.055510 5.788622 5.279825 11 Au 12.279885 11.771258 7.091990 12 Au 14.124049 10.472000 8.624423 13 Au 11.811417 14.017835 5.659605 14 Au 14.493930 10.361308 5.827097 15 Au 7.167596 11.087567 6.830661 16 S 4.367701 8.137712 9.976130 17 S 16.459839 9.572927 4.703652 18 Au 12.527576 8.702068 7.012688 19 Au 11.370006 10.164150 9.394445 20 S 11.994541 11.287696 11.495607 21 Au 11.652147 10.344664 4.719787 22 S 12.579808 11.386078 2.720969 23 Au 12.407394 6.342577 8.597208 24 S 11.713842 16.120028 4.488198 25 S 11.187083 15.981983 9.831727 26 Au 10.341959 6.726312 6.790650 27 S 14.185971 5.837264 10.118554 28 Au 12.764856 6.229139 5.731055 29 S 14.705037 5.210582 4.726343 30 S 16.369040 9.929440 9.412128 31 Au 8.221724 5.621921 8.075040 32 S 6.452145 4.108612 8.729300 33 S 6.634291 4.633587 3.720460 34 S 7.078417 15.500950 4.022654 35 Au 9.358122 8.119622 9.133402 36 S 9.114637 6.941388 11.249208 37 Au 9.652438 8.317807 4.555885 38 S 10.332392 7.094654 2.557754 39 Au 7.118304 13.466140 8.157277 40 Au 5.487690 9.454891 5.500876 41 S 3.726822 8.265887 4.363822 42 S 6.587564 15.704856 8.897820 43 Au 5.419301 6.128337 9.349251 44 Au 5.205675 6.485774 4.001749 45 Au 8.882791 15.811223 9.392560 46 Au 9.395565 15.796295 4.283628 47 Au 15.242953 7.913778 9.848070 48 Au 15.543624 7.408280 4.667422 49 Au 10.654522 5.140759 3.836917 50 S 10.998734 3.011049 4.783558 51 Au 10.819182 3.202753 7.111085 52 Au 10.166526 5.063329 10.278013 53 S 10.728115 2.929240 9.439702 54 Au 13.976462 12.757585 4.036577 55 S 15.781613 13.865698 5.076660 56 Au 15.378620 13.860310 7.386786 57 Au 13.551831 12.720725 10.460178 58 S 15.352601 14.044701 9.722687 59 Au 5.624480 11.790197 3.636410 60 S 3.555147 12.441217 4.564441 61 Au 3.784273 12.441586 6.900214 62 Au 5.606039 11.985996 10.204396 63 S 3.568044 12.652364 9.224617 64 Au 9.946162 9.871515 6.969275 65 C 3.401549 8.994328 2.711601 66 C 7.368067 4.860347 2.051627 67 C 5.113040 8.498976 11.617149 68 C 6.886573 3.279258 10.310477 69 C 2.339529 11.386342 9.731647 70 C 3.384205 14.216673 4.129260 71 C 7.346033 9.472924 1.926562 72 C 8.381188 12.881911 11.931114 73 C 5.737118 15.664593 10.526215 74 C 11.342072 15.528569 11.606333 75 C 12.325104 15.935734 2.764079 76 C 6.907250 14.995958 2.261832 77 C 11.222636 12.415333 2.043818 78 C 15.628130 15.639734 4.638397 79 C 14.929335 15.801006 10.038567 80 C 13.057341 10.169376 12.496246 81 C 16.710796 10.707007 11.038491 82 C 13.545975 5.827449 11.840883 83 C 14.333336 4.747161 2.990602 84 C 16.364894 10.134471 2.955453 85 C 11.999182 7.721039 2.120289 86 C 9.521244 2.041767 4.284334 87 C 12.447881 2.537885 9.936858 88 C 10.336088 7.816142 12.293901 89 H 2.836576 8.260331 2.122328 90 H 4.327365 9.262026 2.192506 91 H 2.797044 9.895540 2.871782 92 H 6.619492 4.543936 1.313640 93 H 8.256595 4.219010 1.987667 94 H 7.659314 5.900990 1.874163 95 H 6.205490 8.426342 11.582010 96 H 4.707003 7.774988 12.334941 97 H 4.816875 9.517847 11.898998 98 H 7.614474 2.491789 10.079425 99 H 5.970104 2.833411 10.719028 100 H 7.319493 3.979605 11.031960 101 H 2.233986 11.450508 10.821974 102 H 2.656055 10.378179 9.442648 103 H 1.386606 11.640750 9.250837 104 H 2.457992 14.582852 4.590468 105 H 3.302374 14.285511 3.036951 106 H 4.239496 14.801664 4.486279 107 H 7.002589 8.834801 2.749373 108 H 8.308681 9.101581 1.553127 109 H 6.608725 9.482139 1.113523 110 H 8.492628 13.591030 11.099919 111 H 9.372459 12.577965 12.292947 112 H 7.806136 13.336669 12.748538 113 H 6.180770 14.922580 11.197935 114 H 4.687565 15.405181 10.339832 115 H 5.806582 16.666804 10.968460 116 H 10.932346 16.353270 12.203964 117 H 12.408747 15.400676 11.828712 118 H 10.814856 14.597041 11.832484 119 H 12.085592 16.860804 2.224151 120 H 11.862312 15.081721 2.263599 121 H 13.411159 15.791798 2.800300 122 H 5.887798 14.615054 2.122763 123 H 7.624843 14.213746 1.993439 124 H 7.066248 15.885660 1.639380 125 H 11.650730 13.061532 1.266909 126 H 10.739368 13.011455 2.826347 127 H 10.484127 11.738120 1.597050 128 H 15.738339 15.725388 3.549831 129 H 16.450764 16.173631 5.131230 130 H 14.666230 16.052315 4.962962 131 H 13.981196 16.080394 9.566355 132 H 15.748885 16.410810 9.637615 133 H 14.871886 15.937340 11.125818 134 H 12.394955 9.532755 13.095626 135 H 13.671897 10.778758 13.170882 136 H 13.695168 9.550423 11.851630 137 H 17.037227 11.735863 10.842108 138 H 17.518428 10.143980 11.523673 139 H 15.826729 10.724904 11.683369 140 H 12.795692 5.031113 11.921634 141 H 13.096836 6.787211 12.110776 142 H 14.392883 5.619116 12.508653 143 H 13.728921 3.832520 3.021659 144 H 15.286090 4.553864 2.481670 145 H 13.782733 5.535264 2.469766 146 H 16.588107 11.208782 2.945148 147 H 15.374268 9.957947 2.523086 148 H 17.127765 9.585749 2.387428 149 H 12.656853 7.759193 2.996778 150 H 11.879516 8.732941 1.714591 151 H 12.414409 7.058089 1.350367 152 H 8.592650 2.524570 4.608617 153 H 9.610720 1.045484 4.736012 154 H 9.540359 1.953649 3.190435 155 H 13.151855 3.305559 9.599027 156 H 12.703166 1.568363 9.490754 157 H 12.470894 2.457010 11.031153 158 H 11.280065 7.933388 11.755206 159 H 10.484639 7.251002 13.223531 160 H 9.914750 8.807366 12.508790 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000177 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.138927 Norm of Displacement of Cartesian Coordinates: 0.278119 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 200 -18979.0151724 -0.0002121 0.001248 0.049926 Step 200 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.212105E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.124801E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.499264E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607404Ha -20.4249942Ha 1.49E-02 88.4m 1 Ef -18978.600732Ha -20.4183222Ha 1.16E-02 88.4m 2 Ef -18978.608729Ha -20.4263185Ha 2.57E-03 88.4m 3 Ef -18978.607998Ha -20.4255878Ha 1.23E-03 88.5m 4 Ef -18978.607891Ha -20.4254814Ha 8.48E-04 88.5m 5 Ef -18978.607851Ha -20.4254409Ha 5.65E-04 88.5m 6 Ef -18978.607850Ha -20.4254403Ha 9.11E-05 88.5m 7 Ef -18978.607870Ha -20.4254600Ha 3.94E-05 88.5m 8 Ef -18978.607874Ha -20.4254642Ha 1.82E-05 88.6m 9 Ef -18978.607875Ha -20.4254655Ha 1.08E-05 88.6m 10 Ef -18978.607877Ha -20.4254667Ha 5.89E-06 88.6m 11 Ef -18978.607878Ha -20.4254679Ha 2.30E-06 88.6m 12 Ef -18978.607879Ha -20.4254685Ha 9.87E-07 88.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16944Ha -4.611eV Energy of Lowest Unoccupied Molecular Orbital: -0.12028Ha -3.273eV 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 16.290144 20.459506 17.585044 -0.001707 -0.002390 0.003327 df S 14.255158 21.420931 21.533379 -0.000435 -0.003582 -0.000414 df Au 16.795728 20.858796 8.604332 -0.000079 0.000470 -0.000294 df S 14.359393 21.183814 4.688915 0.000183 0.000078 -0.000086 df Au 18.113481 24.120922 13.078252 -0.002498 0.000697 -0.000969 df Au 21.870676 26.450872 16.120540 0.000268 0.001702 0.001973 df Au 13.916250 25.514892 10.085423 0.000080 0.002037 -0.000654 df Au 14.474364 15.453851 12.712025 0.001250 0.001621 0.000629 df Au 10.692504 17.637283 15.789566 -0.002887 -0.003500 0.000642 df Au 15.233115 10.942872 9.974544 -0.004983 -0.003346 0.000345 df Au 23.210284 22.248385 13.398327 -0.000484 0.000394 0.000420 df Au 26.690080 19.789559 16.301106 -0.005688 0.001375 -0.000901 df Au 22.320624 26.494443 10.687670 0.000153 -0.002462 -0.001084 df Au 27.391923 19.578920 11.012942 0.006208 -0.001721 0.000892 df Au 13.545441 20.955885 12.901564 0.000663 0.003109 -0.000416 df S 8.233571 15.364064 18.833681 -0.000629 0.000676 0.000234 df S 31.106519 18.087311 8.886366 0.000233 -0.000294 0.000251 df Au 23.674732 16.448329 13.255132 -0.000160 0.001922 -0.001461 df Au 21.485149 19.218803 17.747915 0.000425 -0.000386 0.000096 df S 22.680152 21.332968 21.715990 0.000387 0.000441 -0.000269 df Au 22.020994 19.544084 8.918622 -0.000317 -0.000019 0.000331 df S 23.776468 21.511588 5.136638 -0.000242 0.000079 -0.000220 df Au 23.440398 11.995431 16.250940 0.004698 -0.002698 0.002788 df S 22.128508 30.464528 8.470530 0.000181 -0.000135 -0.000102 df S 21.154848 30.190428 18.597035 0.000007 0.001131 -0.001157 df Au 19.538958 12.722156 12.835836 -0.001981 -0.001678 -0.002305 df S 26.796193 11.041741 19.125742 0.000737 0.000690 -0.001384 df Au 24.115856 11.772176 10.831673 -0.004815 0.002537 0.000094 df S 27.784620 9.846892 8.936346 -0.000011 0.000052 -0.001045 df S 30.933153 18.764633 17.781403 -0.000340 -0.000191 0.000363 df Au 15.527775 10.630448 15.260078 0.005015 0.002344 0.000846 df S 12.195470 7.758425 16.491282 -0.000086 0.000456 0.000150 df S 12.551870 8.766835 7.019582 0.000361 -0.000033 -0.000137 df S 13.367819 29.289386 7.599206 -0.000147 -0.000130 -0.000101 df Au 17.677622 15.363941 17.255903 0.000968 -0.000615 -0.000405 df S 17.203090 13.136369 21.250725 -0.000160 0.000376 0.000616 df Au 18.248597 15.719005 8.606204 -0.000170 -0.000453 0.000814 df S 19.534199 13.403453 4.832875 0.000781 -0.000152 0.000281 df Au 13.460506 25.439357 15.426713 -0.000737 -0.002362 -0.000079 df Au 10.366251 17.870943 10.391973 0.004189 0.002620 0.000127 df S 7.042327 15.615485 8.247460 0.000175 0.000254 -0.000374 df S 12.461778 29.662338 16.847491 -0.000083 0.000490 -0.000607 df Au 10.230630 11.569263 17.656505 0.000025 -0.000368 -0.000536 df Au 9.845176 12.261453 7.555535 -0.000116 0.000397 0.000066 df Au 16.800777 29.864566 17.775455 0.000476 -0.000336 0.000246 df Au 17.747514 29.852052 8.084508 -0.000121 0.000428 0.000268 df Au 28.799725 14.960458 18.609673 -0.000374 0.000592 -0.000197 df Au 29.373631 13.997284 8.823246 -0.000042 -0.000006 0.000233 df Au 20.141912 9.712230 7.250601 -0.000955 -0.000525 0.000017 df S 20.786942 5.693688 9.051074 0.000277 0.000385 0.000106 df Au 20.442082 6.063256 13.447958 0.000153 0.000018 0.000030 df Au 19.198935 9.583875 19.427299 -0.000117 -0.000013 -0.000643 df S 20.265309 5.550090 17.848132 0.000168 -0.000079 -0.000033 df Au 26.412304 24.111099 7.618017 0.000123 -0.000142 -0.000047 df S 29.817130 26.215870 9.581997 -0.000338 0.000358 -0.000046 df Au 29.061524 26.199892 13.948553 0.000363 -0.000279 0.000297 df Au 25.618661 24.041617 19.757955 -0.000046 -0.000160 -0.000001 df S 29.020845 26.542483 18.362498 -0.000312 -0.000171 0.000005 df Au 10.628875 22.279381 6.864220 -0.000164 0.000151 -0.000089 df S 6.713731 23.500730 8.615116 0.000108 -0.000239 0.000528 df Au 7.159001 23.502012 13.026330 0.000047 0.000350 -0.000312 df Au 10.620224 22.634879 19.273018 0.001474 0.002500 -0.000642 df S 6.769522 23.899298 17.419074 -0.000205 -0.000426 -0.000509 df Au 18.795921 18.657543 13.166415 0.002213 -0.001099 0.000542 df C 6.417665 16.992131 5.127321 -0.000156 0.000069 0.000433 df C 13.940509 9.200795 3.868030 -0.000031 -0.000090 0.000058 df C 9.626731 16.043366 21.941425 -0.000125 -0.000233 0.000114 df C 13.012041 6.193444 19.481332 0.000042 0.000159 -0.000412 df C 4.434495 21.525776 18.390953 -0.000381 -0.000124 0.000298 df C 6.391627 26.858043 7.798613 -0.000007 -0.000295 -0.000040 df C 13.893897 17.911555 3.627169 0.000101 -0.000081 0.000101 df C 15.830608 24.342579 22.565661 0.000556 0.000684 -0.000450 df C 10.862568 29.562652 19.929202 -0.000007 -0.000133 0.000041 df C 21.450148 29.321381 21.948128 0.000006 -0.000188 -0.000217 df C 23.287876 30.113229 5.214520 0.000184 0.000117 0.000033 df C 13.042405 28.334966 4.271947 -0.000077 -0.000036 -0.000262 df C 21.208534 23.454395 3.860814 -0.000041 -0.000099 0.000081 df C 29.522754 29.566775 8.749612 0.000173 -0.000385 0.000130 df C 28.225050 29.862354 18.960370 -0.000189 0.000368 -0.000077 df C 24.692075 19.217076 23.600117 -0.000250 -0.000544 -0.000131 df C 31.586304 20.238693 20.850788 -0.000388 -0.000164 -0.000570 df C 25.589294 11.024158 22.381506 -0.001250 -0.000505 0.000071 df C 27.090370 8.970846 5.655228 -0.000008 0.000188 0.000553 df C 30.917412 19.147813 5.582447 -0.000070 0.000286 -0.000358 df C 22.684299 14.586084 4.007591 0.000086 -0.000158 -0.000120 df C 17.994504 3.860498 8.111350 -0.000036 0.000084 0.000138 df C 23.510298 4.805077 18.799616 -0.000314 0.000011 -0.000330 df C 19.502114 14.784264 23.239208 -0.000105 -0.000221 0.000020 df H 5.350013 15.603855 4.015265 0.000066 -0.000045 -0.000069 df H 8.164400 17.501933 4.143266 0.000018 -0.000035 -0.000096 df H 5.272428 18.692474 5.432964 0.000042 -0.000052 -0.000014 df H 12.528023 8.602385 2.471445 -0.000001 -0.000012 0.000005 df H 15.621432 7.991321 3.747472 0.000003 0.000020 0.000002 df H 14.488754 11.168287 3.534690 0.000010 0.000006 0.000011 df H 11.691570 15.907689 21.884613 -0.000016 0.000009 -0.000033 df H 8.853452 14.672738 23.291703 -0.000076 -0.000010 -0.000104 df H 9.064273 17.967874 22.475230 -0.000028 -0.000059 0.000004 df H 14.395151 4.711320 19.049319 -0.000009 -0.000018 0.000013 df H 11.279706 5.344664 20.244992 0.000024 -0.000035 0.000088 df H 13.819783 7.519864 20.848047 -0.000048 0.000000 0.000074 df H 4.239954 21.655151 20.451345 0.000012 0.000033 0.000008 df H 5.018842 19.614392 17.850795 0.000035 -0.000039 0.000023 df H 2.635645 22.015362 17.483173 -0.000023 0.000020 0.000008 df H 4.642316 27.550258 8.671777 0.000001 0.000073 0.000021 df H 6.238183 26.993177 5.734661 -0.000074 0.000038 -0.000008 df H 8.008909 27.960949 8.475478 0.000046 0.000034 0.000012 df H 13.243955 16.700277 5.177472 -0.000116 0.000036 -0.000022 df H 15.715108 17.214463 2.922173 -0.000013 0.000020 -0.000067 df H 12.502887 17.932272 2.088854 0.000007 -0.000011 -0.000031 df H 16.025082 25.688762 20.998413 -0.000218 -0.000052 0.000084 df H 17.711744 23.788393 23.244044 0.000040 0.000084 0.000035 df H 14.733129 25.183704 24.112797 -0.000039 0.000171 -0.000009 df H 11.709272 28.155424 21.187314 0.000059 -0.000068 0.000014 df H 8.880028 29.067380 19.579243 -0.000007 -0.000001 0.000032 df H 10.989219 31.451549 20.777312 0.000038 -0.000004 0.000044 df H 20.672734 30.874037 23.083245 0.000017 0.000045 0.000063 df H 23.466302 29.080781 22.367594 -0.000031 0.000008 0.000084 df H 20.456772 27.557637 22.366942 -0.000129 0.000020 0.000042 df H 22.838508 31.861419 4.192822 -0.000019 -0.000048 -0.000024 df H 22.413329 28.499111 4.268656 -0.000017 -0.000030 0.000001 df H 25.339675 29.839997 5.286050 -0.000045 -0.000027 0.000024 df H 11.117129 27.611219 4.010716 -0.000031 0.000000 0.000071 df H 14.400970 26.859984 3.762566 0.000023 0.000002 0.000024 df H 13.338498 30.017809 3.096905 0.000027 -0.000039 0.000041 df H 22.012253 24.677958 2.391783 0.000033 -0.000003 -0.000016 df H 20.296526 24.579209 5.341715 0.000040 -0.000011 -0.000026 df H 19.812370 22.173969 3.018808 0.000070 -0.000030 -0.000077 df H 29.731013 29.725632 6.692238 0.000054 0.000016 -0.000054 df H 31.075437 30.579614 9.679541 0.000104 0.000002 -0.000055 df H 27.704006 30.345012 9.361727 0.000021 -0.000008 -0.000076 df H 26.436124 30.394474 18.064639 0.000055 -0.000070 0.000003 df H 29.777592 31.012376 18.206702 0.000040 -0.000064 0.000023 df H 28.112483 30.119660 21.014793 0.000120 -0.000025 -0.000001 df H 23.443299 18.009572 24.731231 0.000023 0.000254 0.000195 df H 25.854399 20.366893 24.875832 0.000002 0.000049 0.000053 df H 25.897554 18.051211 22.378113 0.000130 0.000210 -0.000003 df H 32.204571 22.181422 20.475028 0.000152 0.000040 0.000082 df H 33.112421 19.174077 21.766686 0.000058 0.000041 0.000067 df H 29.917229 20.276658 22.071169 0.000023 -0.000086 0.000123 df H 24.171770 9.518748 22.535617 0.000333 -0.000087 0.000009 df H 24.738322 12.837709 22.888592 0.000534 0.000200 0.000167 df H 27.189559 10.631899 23.642761 0.000118 0.000152 0.000083 df H 25.953130 7.238917 5.710509 0.000052 -0.000002 -0.000019 df H 28.893279 8.611121 4.696030 0.000001 -0.000097 -0.000019 df H 26.047099 10.457139 4.669284 0.000050 0.000037 -0.000080 df H 31.332934 21.179169 5.562798 0.000036 -0.000041 0.000064 df H 29.043905 18.810017 4.770237 -0.000016 -0.000076 -0.000007 df H 32.359829 18.115372 4.506093 -0.000078 -0.000083 0.000004 df H 23.924867 14.663579 5.665457 -0.000061 0.000102 0.000035 df H 22.458560 16.495933 3.234567 -0.000029 0.000042 0.000017 df H 23.472036 13.329086 2.558155 -0.000057 0.000054 -0.000047 df H 16.239835 4.775886 8.719577 0.000001 -0.000007 -0.000019 df H 18.161323 1.980627 8.971903 0.000023 -0.000043 -0.000112 df H 18.031749 3.686460 6.044818 0.000045 0.000023 -0.000022 df H 24.845516 6.254454 18.167306 0.000010 0.000048 0.000115 df H 23.993818 2.973025 17.957298 -0.000071 -0.000058 0.000129 df H 23.543293 4.650266 20.867604 0.000080 -0.000039 0.000017 df H 21.291426 15.009433 22.231544 -0.000053 0.000008 -0.000008 df H 19.774508 13.710898 24.993789 -0.000040 0.000030 0.000013 df H 18.703336 16.656101 23.647595 -0.000011 0.000041 -0.000050 df binding energy -20.8330356Ha -566.89598eV -13073.188kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1965173Ha Electrostatic = 5.1187605Ha Exchange-correlation = 7.3463660Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4075671Ha ===================== Total DFT-D energy = -18979.0154457Ha Total Energy Binding E Time Iter Ef -18979.015446Ha -20.8330356Ha 88.8m 14 Df binding energy extrapolated to T=0K -20.8330356 Ha -566.89598 eV Evaluating last optimization step: Predicted energy change = -0.000177 Ha Actual energy change = -0.000273 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.620373 10.826704 9.305604 2 S 7.543505 11.335469 11.394973 3 Au 8.887917 11.038000 4.553216 4 S 7.598664 11.209992 2.481267 5 Au 9.585241 12.764242 6.920713 6 Au 11.573463 13.997199 8.530622 7 Au 7.364162 13.501900 5.336976 8 Au 7.659504 8.177826 6.726914 9 Au 5.658230 9.333248 8.355479 10 Au 8.061017 5.790718 5.278301 11 Au 12.282353 11.773338 7.090089 12 Au 14.123782 10.472184 8.626174 13 Au 11.811566 14.020256 5.655671 14 Au 14.495181 10.360718 5.827798 15 Au 7.167939 11.089377 6.827214 16 S 4.357018 8.130313 9.966355 17 S 16.460861 9.571393 4.702462 18 Au 12.528128 8.704081 7.014314 19 Au 11.369451 10.170152 9.391792 20 S 12.001820 11.288921 11.491607 21 Au 11.653008 10.342284 4.719531 22 S 12.581965 11.383442 2.718192 23 Au 12.404124 6.347709 8.599627 24 S 11.709902 16.121134 4.482412 25 S 11.194663 15.976086 9.841127 26 Au 10.339571 6.732275 6.792432 27 S 14.179935 5.843038 10.120907 28 Au 12.761562 6.229567 5.731875 29 S 14.702988 5.210751 4.728911 30 S 16.369120 9.929816 9.409513 31 Au 8.216945 5.625391 8.075285 32 S 6.453565 4.105582 8.726811 33 S 6.642163 4.639209 3.714603 34 S 7.073945 15.499276 4.021326 35 Au 9.354595 8.130247 9.131431 36 S 9.103483 6.951467 11.245399 37 Au 9.656742 8.318139 4.554207 38 S 10.337053 7.092802 2.557447 39 Au 7.122993 13.461928 8.163465 40 Au 5.485584 9.456896 5.499195 41 S 3.726639 8.263359 4.364368 42 S 6.594489 15.696633 8.915308 43 Au 5.413816 6.122190 9.343420 44 Au 5.209843 6.488481 3.998217 45 Au 8.890589 15.803648 9.406366 46 Au 9.391580 15.797026 4.278138 47 Au 15.240158 7.916734 9.847815 48 Au 15.543856 7.407044 4.669061 49 Au 10.658641 5.139491 3.836853 50 S 10.999976 3.012970 4.789622 51 Au 10.817484 3.208537 7.116353 52 Au 10.159639 5.071568 10.280484 53 S 10.723940 2.936981 9.444825 54 Au 13.976789 12.759044 4.031281 55 S 15.778546 13.872841 5.070574 56 Au 15.378696 13.864386 7.381256 57 Au 13.556811 12.722276 10.455459 58 S 15.357170 14.045677 9.717015 59 Au 5.624559 11.789741 3.632389 60 S 3.552754 12.436051 4.558923 61 Au 3.788380 12.436729 6.893237 62 Au 5.619981 11.977862 10.198842 63 S 3.582277 12.646964 9.217777 64 Au 9.946373 9.873146 6.967367 65 C 3.396082 8.991849 2.713262 66 C 7.377000 4.868851 2.046874 67 C 5.094247 8.489784 11.610902 68 C 6.885675 3.277430 10.309077 69 C 2.346633 11.390950 9.732073 70 C 3.382303 14.212664 4.126848 71 C 7.352333 9.478387 1.919415 72 C 8.377197 12.881538 11.941234 73 C 5.748224 15.643882 10.546079 74 C 11.350930 15.516207 11.614449 75 C 12.323413 15.935235 2.759405 76 C 6.901744 14.994218 2.260617 77 C 11.223073 12.411532 2.043055 78 C 15.622769 15.646064 4.630095 79 C 14.936053 15.802477 10.033396 80 C 13.066483 10.169239 12.488644 81 C 16.714752 10.709855 11.033762 82 C 13.541271 5.833733 11.843783 83 C 14.335606 4.747167 2.992618 84 C 16.360790 10.132586 2.954104 85 C 12.004014 7.718623 2.120726 86 C 9.522281 2.042887 4.292341 87 C 12.441114 2.542737 9.948328 88 C 10.320075 7.823496 12.297659 89 H 2.831105 8.257204 2.124787 90 H 4.320414 9.261624 2.192522 91 H 2.790049 9.891631 2.875001 92 H 6.629544 4.552186 1.307832 93 H 8.266506 4.228825 1.983077 94 H 7.667118 5.910003 1.870477 95 H 6.186913 8.417986 11.580838 96 H 4.685045 7.764479 12.325439 97 H 4.796607 9.508189 11.893380 98 H 7.617586 2.493123 10.080466 99 H 5.968963 2.828274 10.713188 100 H 7.313114 3.979341 11.032311 101 H 2.243687 11.459412 10.822386 102 H 2.655857 10.379489 9.446234 103 H 1.394723 11.650028 9.251697 104 H 2.456608 14.578969 4.588907 105 H 3.301104 14.284174 3.034652 106 H 4.238132 14.796297 4.485030 107 H 7.008399 8.837406 2.739800 108 H 8.316077 9.109502 1.546348 109 H 6.616243 9.489350 1.105374 110 H 8.480108 13.593908 11.111882 111 H 9.372651 12.588276 12.300218 112 H 7.796436 13.326642 12.759943 113 H 6.196280 14.899209 11.211844 114 H 4.699109 15.381795 10.360889 115 H 5.815244 16.643443 10.994880 116 H 10.939540 16.337837 12.215127 117 H 12.417832 15.388887 11.836421 118 H 10.825257 14.582873 11.836076 119 H 12.085618 16.860337 2.218746 120 H 11.860623 15.081080 2.258876 121 H 13.409179 15.790646 2.797257 122 H 5.882932 14.611228 2.122380 123 H 7.620665 14.213691 1.991064 124 H 7.058429 15.884740 1.638812 125 H 11.648383 13.059013 1.265677 126 H 10.740459 13.006757 2.826714 127 H 10.484255 11.733959 1.597484 128 H 15.732974 15.730127 3.541380 129 H 16.444413 16.182035 5.122193 130 H 14.660329 16.057889 4.954013 131 H 13.989394 16.084063 9.559395 132 H 15.757623 16.411043 9.634572 133 H 14.876485 15.938638 11.120550 134 H 12.405659 9.530255 13.087204 135 H 13.681559 10.777696 13.163723 136 H 13.704395 9.552290 11.841987 137 H 17.041925 11.737903 10.834918 138 H 17.522339 10.146484 11.518434 139 H 15.831516 10.729945 11.679560 140 H 12.791150 5.037104 11.925335 141 H 13.090956 6.793423 12.112122 142 H 14.388095 5.626159 12.511210 143 H 13.733805 3.830670 3.021871 144 H 15.289665 4.556809 2.485032 145 H 13.783531 5.533680 2.470879 146 H 16.580675 11.207533 2.943706 147 H 15.369373 9.953832 2.524301 148 H 17.124084 9.586242 2.384522 149 H 12.660494 7.759632 2.998031 150 H 11.884558 8.729272 1.711659 151 H 12.420867 7.053448 1.353718 152 H 8.593751 2.527290 4.614201 153 H 9.610558 1.048103 4.747726 154 H 9.541990 1.950791 3.198780 155 H 13.147681 3.309714 9.613724 156 H 12.696982 1.573257 9.502593 157 H 12.458574 2.460815 11.042661 158 H 11.266937 7.942650 11.764426 159 H 10.464219 7.255495 13.226144 160 H 9.897379 8.814029 12.513769 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000269 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.218123 Norm of Displacement of Cartesian Coordinates: 0.400088 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 201 -18979.0154457 -0.0002733 0.001179 0.072021 Step 201 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.273281E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.117861E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.720208E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607225Ha -20.4248151Ha 1.49E-02 88.8m 1 Ef -18978.600950Ha -20.4185396Ha 1.16E-02 88.8m 2 Ef -18978.608939Ha -20.4265288Ha 2.57E-03 88.9m 3 Ef -18978.608213Ha -20.4258033Ha 1.22E-03 88.9m 4 Ef -18978.608104Ha -20.4256944Ha 8.27E-04 88.9m 5 Ef -18978.608064Ha -20.4256544Ha 5.29E-04 88.9m 6 Ef -18978.608068Ha -20.4256582Ha 9.14E-05 88.9m 7 Ef -18978.608087Ha -20.4256771Ha 4.02E-05 89.0m 8 Ef -18978.608092Ha -20.4256821Ha 1.91E-05 89.0m 9 Ef -18978.608094Ha -20.4256835Ha 1.09E-05 89.0m 10 Ef -18978.608094Ha -20.4256843Ha 6.72E-06 89.0m 11 Ef -18978.608095Ha -20.4256854Ha 2.61E-06 89.0m 12 Ef -18978.608096Ha -20.4256859Ha 1.16E-06 89.1m 13 Ef -18978.608096Ha -20.4256860Ha 7.09E-07 89.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16937Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.12008Ha -3.268eV 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 16.292777 20.531527 17.547742 -0.002762 -0.001409 0.002552 df S 14.290770 21.433798 21.534555 0.000194 -0.004259 -0.000054 df Au 16.802463 20.857236 8.604737 -0.000113 0.000412 0.000034 df S 14.366036 21.188054 4.689633 0.000202 -0.000032 -0.000079 df Au 18.123226 24.125142 13.070991 -0.002554 0.000667 -0.000948 df Au 21.880228 26.436957 16.127958 0.000361 0.001220 0.002219 df Au 13.907732 25.514333 10.099092 0.000003 0.001864 -0.000319 df Au 14.465998 15.454093 12.701250 0.001058 0.001463 0.000478 df Au 10.668850 17.626192 15.771538 -0.003258 -0.003642 0.001020 df Au 15.248710 10.945482 9.967337 -0.004825 -0.003413 0.000261 df Au 23.219294 22.251069 13.392027 -0.000591 0.000474 0.000795 df Au 26.691059 19.787092 16.305148 -0.005699 0.001310 -0.000475 df Au 22.321515 26.498741 10.679314 0.000118 -0.002203 -0.001417 df Au 27.397681 19.574317 11.015279 0.006084 -0.001854 0.001067 df Au 13.547170 20.957291 12.889283 0.001807 0.004243 -0.000200 df S 8.204764 15.343033 18.803969 -0.000754 0.000448 0.000219 df S 31.111404 18.082210 8.883031 0.000369 -0.000356 0.000140 df Au 23.677964 16.451020 13.259672 -0.000120 0.002005 -0.001314 df Au 21.482775 19.232719 17.739732 0.000726 -0.000144 -0.000058 df S 22.699248 21.331934 21.704938 0.000541 0.000447 -0.000583 df Au 22.027158 19.534982 8.917198 -0.000798 -0.000435 0.000616 df S 23.788452 21.501935 5.129799 -0.000034 0.000017 -0.000523 df Au 23.431595 12.006991 16.257787 0.004916 -0.002655 0.002917 df S 22.114596 30.465918 8.458903 0.000159 -0.000140 -0.000146 df S 21.177772 30.166550 18.626029 -0.000094 0.001110 -0.001244 df Au 19.532603 12.736925 12.841142 -0.001945 -0.001414 -0.002490 df S 26.781032 11.052189 19.133612 0.000359 0.000970 -0.001419 df Au 24.106923 11.769487 10.836067 -0.004811 0.002392 -0.000051 df S 27.781209 9.845517 8.948771 0.000034 0.000048 -0.000924 df S 30.936603 18.761614 17.774030 -0.000553 -0.000255 0.000423 df Au 15.513275 10.638588 15.258817 0.004512 0.002024 0.001088 df S 12.197415 7.747963 16.482715 0.000065 0.000545 0.000228 df S 12.573729 8.776062 7.002067 0.000449 0.000047 -0.000172 df S 13.352193 29.286410 7.610792 -0.000289 -0.000229 -0.000173 df Au 17.666193 15.393651 17.249663 0.001416 -0.001356 -0.000672 df S 17.167038 13.165367 21.238945 -0.000304 0.000470 0.000718 df Au 18.260249 15.719422 8.597862 0.000093 -0.000350 0.000764 df S 19.544691 13.399459 4.827046 0.000681 -0.000206 0.000310 df Au 13.477277 25.422899 15.446107 -0.000977 -0.002777 -0.000186 df Au 10.360411 17.873467 10.383814 0.004086 0.002498 0.000209 df S 7.043424 15.603010 8.243960 0.000265 0.000151 -0.000299 df S 12.482640 29.633571 16.899777 0.000160 0.000109 -0.000525 df Au 10.213859 11.551156 17.638580 0.000039 -0.000479 -0.000522 df Au 9.856212 12.260676 7.544963 -0.000173 0.000476 0.000087 df Au 16.823801 29.840709 17.813649 0.000601 -0.000310 0.000196 df Au 17.733404 29.853691 8.079708 -0.000082 0.000464 0.000143 df Au 28.795784 14.961818 18.605618 -0.000532 0.000449 -0.000405 df Au 29.373518 13.993661 8.826795 -0.000089 -0.000102 0.000175 df Au 20.151783 9.711175 7.247933 -0.000796 -0.000454 -0.000001 df S 20.789619 5.700297 9.065633 0.000314 0.000637 0.000064 df Au 20.436090 6.080430 13.461291 -0.000042 -0.000056 -0.000058 df Au 19.174965 9.607585 19.434701 -0.000164 -0.000070 -0.000621 df S 20.252430 5.573321 17.862205 0.000324 -0.000038 -0.000079 df Au 26.417371 24.115319 7.603165 0.000134 0.000017 -0.000163 df S 29.812951 26.237478 9.562296 -0.000361 0.000377 -0.000003 df Au 29.061120 26.208467 13.929074 0.000235 -0.000333 0.000403 df Au 25.633056 24.041449 19.744442 -0.000238 -0.000249 -0.000098 df S 29.033448 26.541185 18.343096 -0.000281 -0.000194 -0.000019 df Au 10.630919 22.275766 6.861692 -0.000082 0.000237 -0.000022 df S 6.708791 23.491945 8.603763 0.000008 -0.000576 0.000582 df Au 7.159956 23.483999 13.014109 0.000108 0.000648 -0.000359 df Au 10.638671 22.627171 19.271798 0.001503 0.003444 -0.001160 df S 6.783376 23.870391 17.407687 -0.000440 -0.001069 -0.000797 df Au 18.797682 18.658823 13.159698 0.002290 -0.001122 0.000714 df C 6.409327 16.977597 5.124184 -0.000153 0.000011 0.000295 df C 13.963548 9.220822 3.852913 -0.000040 -0.000034 0.000093 df C 9.590370 16.031855 21.912275 -0.000242 -0.000398 -0.000140 df C 13.004752 6.186293 19.477452 0.000028 0.000032 -0.000204 df C 4.433938 21.518709 18.391101 -0.000500 0.000067 0.000361 df C 6.396177 26.854151 7.797608 -0.000151 -0.000180 -0.000001 df C 13.906761 17.918973 3.614920 0.000033 -0.000070 -0.000177 df C 15.827768 24.374681 22.584453 0.000634 0.001531 -0.000047 df C 10.890604 29.510674 19.985538 -0.000026 -0.000200 0.000239 df C 21.480104 29.282994 21.974065 -0.000082 -0.000196 0.000078 df C 23.271308 30.115467 5.202328 0.000260 0.000104 0.000086 df C 13.020470 28.338368 4.282797 0.000017 0.000059 -0.000243 df C 21.217179 23.444850 3.860913 0.000120 -0.000168 0.000027 df C 29.506127 29.587181 8.727435 0.000251 -0.000221 0.000000 df C 28.239555 29.860762 18.942174 -0.000078 0.000130 -0.000024 df C 24.717353 19.209923 23.575099 -0.000234 -0.000139 0.000023 df C 31.601176 20.243909 20.837954 -0.000108 0.000035 -0.000273 df C 25.577144 11.047198 22.389451 -0.000040 -0.000363 0.000391 df C 27.098232 8.965951 5.665661 0.000091 0.000219 0.000492 df C 30.915414 19.144955 5.580355 0.000034 0.000144 -0.000433 df C 22.697578 14.577620 4.008081 -0.000087 -0.000154 -0.000080 df C 17.997218 3.863674 8.131161 -0.000032 0.000096 0.000111 df C 23.491477 4.822522 18.830976 -0.000253 -0.000160 -0.000074 df C 19.454737 14.803918 23.248135 -0.000120 -0.000314 -0.000104 df H 5.341585 15.587402 4.014712 -0.000009 0.000002 -0.000037 df H 8.153835 17.491337 4.138317 0.000047 -0.000016 -0.000015 df H 5.260620 18.675106 5.431545 0.000024 -0.000114 -0.000036 df H 12.554087 8.621239 2.453710 0.000012 -0.000008 -0.000012 df H 15.648053 8.016332 3.731478 0.000029 0.000016 0.000011 df H 14.506786 11.190325 3.523122 0.000011 0.000003 -0.000023 df H 11.655658 15.900571 21.859848 -0.000005 0.000032 -0.000016 df H 8.818083 14.663228 23.265198 -0.000052 -0.000004 -0.000105 df H 9.024753 17.957075 22.441815 -0.000017 0.000019 0.000088 df H 14.398556 4.712328 19.053365 -0.000005 0.000046 0.000012 df H 11.270435 5.329578 20.226702 0.000004 -0.000009 -0.000063 df H 13.797179 7.517143 20.848731 -0.000042 -0.000004 0.000017 df H 4.240034 21.659455 20.450831 0.000007 0.000024 0.000019 df H 5.003983 19.600273 17.860753 0.000016 0.000005 0.000074 df H 2.639621 22.017720 17.479383 0.000002 0.000056 -0.000074 df H 4.647015 27.548507 8.668959 0.000067 0.000095 0.000032 df H 6.250396 26.997181 5.733589 0.000047 0.000078 -0.000034 df H 8.015003 27.950150 8.482092 0.000094 0.000056 -0.000021 df H 13.258865 16.701452 5.161260 -0.000076 0.000039 0.000033 df H 15.730167 17.227897 2.909672 0.000009 -0.000005 -0.000008 df H 12.516616 17.942266 2.076180 0.000038 -0.000012 0.000010 df H 16.002902 25.731619 21.024009 -0.000107 -0.000085 0.000091 df H 17.718788 23.842694 23.252397 0.000095 0.000125 -0.000168 df H 14.718922 25.188288 24.137822 -0.000167 0.000193 -0.000157 df H 11.745317 28.100112 21.234033 0.000038 -0.000041 -0.000015 df H 8.909560 29.008554 19.636262 -0.000014 -0.000071 0.000040 df H 11.010264 31.395088 20.844888 0.000020 0.000009 0.000133 df H 20.698326 30.827579 23.116842 0.000013 0.000036 0.000042 df H 23.497770 29.045705 22.388860 0.000019 -0.000079 0.000076 df H 20.493581 27.513589 22.382938 -0.000075 0.000059 -0.000025 df H 22.824033 31.866082 4.183764 0.000018 0.000003 0.000025 df H 22.394006 28.503110 4.255440 -0.000041 -0.000117 -0.000004 df H 25.322656 29.840395 5.271954 -0.000123 0.000039 0.000010 df H 11.096732 27.609821 4.023188 -0.000048 -0.000033 0.000051 df H 14.381678 26.868702 3.765624 -0.000016 0.000006 0.000027 df H 13.309192 30.025665 3.112289 0.000011 -0.000040 0.000080 df H 22.014257 24.671579 2.390928 -0.000044 0.000060 -0.000003 df H 20.308701 24.567525 5.345817 0.000015 0.000007 0.000009 df H 19.817751 22.165783 3.022595 0.000044 0.000036 0.000007 df H 29.713815 29.743699 6.669871 0.000056 -0.000039 -0.000070 df H 31.054577 30.606534 9.656753 0.000021 0.000001 -0.000045 df H 27.684890 30.359426 9.339575 0.000047 -0.000008 -0.000049 df H 26.453923 30.396578 18.041442 0.000022 0.000019 -0.000081 df H 29.795358 31.010266 18.193994 0.000042 -0.000019 -0.000017 df H 28.119753 30.118217 20.996133 0.000040 0.000033 -0.000024 df H 23.472751 17.993282 24.701236 0.000047 0.000056 0.000062 df H 25.882923 20.354031 24.852951 0.000107 0.000053 0.000008 df H 25.920227 18.049037 22.345157 0.000151 0.000082 -0.000017 df H 32.219989 22.184156 20.452573 0.000023 -0.000016 0.000050 df H 33.126993 19.178619 21.752647 -0.000021 0.000021 -0.000040 df H 29.933709 20.289116 22.059763 0.000026 -0.000052 -0.000044 df H 24.155600 9.544871 22.547359 0.000040 -0.000088 0.000031 df H 24.720354 12.861306 22.885205 0.000204 0.000103 -0.000028 df H 27.173997 10.656678 23.653367 -0.000191 0.000024 -0.000155 df H 25.969715 7.228035 5.717611 -0.000005 -0.000027 -0.000054 df H 28.904797 8.616752 4.709655 0.000006 -0.000057 -0.000034 df H 26.048382 10.446656 4.678206 0.000032 0.000017 -0.000092 df H 31.322848 21.177952 5.562732 -0.000020 -0.000047 0.000059 df H 29.041266 18.803811 4.770752 -0.000104 0.000035 0.000042 df H 32.360889 18.120233 4.501188 -0.000040 -0.000010 0.000068 df H 23.933389 14.660035 5.669378 -0.000006 0.000051 0.000020 df H 22.476411 16.484463 3.226023 -0.000013 0.000053 -0.000011 df H 23.490517 13.313689 2.567704 -0.000026 0.000015 0.000069 df H 16.242577 4.783430 8.732359 0.000029 -0.000056 -0.000022 df H 18.161141 1.988934 9.003769 0.000008 -0.000073 -0.000052 df H 18.035614 3.677305 6.065728 -0.000020 0.000039 -0.000014 df H 24.832357 6.270643 18.206331 0.000088 0.000102 -0.000007 df H 23.977801 2.991435 17.988362 -0.000017 0.000001 0.000087 df H 23.508673 4.664939 20.898823 -0.000046 -0.000070 0.000006 df H 21.252055 15.032212 22.255355 0.000026 0.000009 0.000075 df H 19.714426 13.721586 24.998946 -0.000040 0.000020 -0.000037 df H 18.654336 16.674342 23.661070 -0.000079 0.000087 -0.000003 df binding energy -20.8334289Ha -566.90669eV -13073.435kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2177767Ha Electrostatic = 5.1390055Ha Exchange-correlation = 7.3471628Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4077428Ha ===================== Total DFT-D energy = -18979.0158389Ha Total Energy Binding E Time Iter Ef -18979.015839Ha -20.8334289Ha 89.2m 15 Df binding energy extrapolated to T=0K -20.8334289 Ha -566.90669 eV Evaluating last optimization step: Predicted energy change = -0.000269 Ha Actual energy change = -0.000393 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.621766 10.864816 9.285865 2 S 7.562350 11.342277 11.395596 3 Au 8.891480 11.037174 4.553431 4 S 7.602179 11.212235 2.481647 5 Au 9.590398 12.766475 6.916870 6 Au 11.578518 13.989835 8.534548 7 Au 7.359655 13.501604 5.344209 8 Au 7.655076 8.177954 6.721212 9 Au 5.645713 9.327379 8.345939 10 Au 8.069270 5.792099 5.274487 11 Au 12.287121 11.774759 7.086756 12 Au 14.124300 10.470878 8.628313 13 Au 11.812037 14.022530 5.651250 14 Au 14.498228 10.358282 5.829035 15 Au 7.168853 11.090121 6.820715 16 S 4.341774 8.119184 9.950632 17 S 16.463446 9.568693 4.700698 18 Au 12.529839 8.705505 7.016716 19 Au 11.368195 10.177516 9.387462 20 S 12.011925 11.288373 11.485758 21 Au 11.656270 10.337467 4.718778 22 S 12.588307 11.378334 2.714573 23 Au 12.399466 6.353826 8.603251 24 S 11.702540 16.121870 4.476259 25 S 11.206794 15.963451 9.856470 26 Au 10.336208 6.740090 6.795240 27 S 14.171912 5.848567 10.125071 28 Au 12.756834 6.228144 5.734200 29 S 14.701183 5.210023 4.735486 30 S 16.370945 9.928218 9.405612 31 Au 8.209271 5.629698 8.074618 32 S 6.454594 4.100046 8.722277 33 S 6.653731 4.644092 3.705335 34 S 7.065676 15.497701 4.027458 35 Au 9.348547 8.145969 9.128129 36 S 9.084405 6.966812 11.239166 37 Au 9.662907 8.318360 4.549793 38 S 10.342605 7.090688 2.554363 39 Au 7.131868 13.453219 8.173728 40 Au 5.482493 9.458231 5.494877 41 S 3.727219 8.256757 4.362516 42 S 6.605529 15.681410 8.942977 43 Au 5.404941 6.112608 9.333934 44 Au 5.215683 6.488070 3.992622 45 Au 8.902772 15.791023 9.426577 46 Au 9.384113 15.797893 4.275597 47 Au 15.238073 7.917453 9.845669 48 Au 15.543797 7.405127 4.670939 49 Au 10.663864 5.138932 3.835441 50 S 11.001393 3.016467 4.797326 51 Au 10.814313 3.217625 7.123408 52 Au 10.146955 5.084115 10.284401 53 S 10.717124 2.949274 9.452272 54 Au 13.979471 12.761277 4.023422 55 S 15.776334 13.884276 5.060149 56 Au 15.378482 13.868924 7.370949 57 Au 13.564429 12.722187 10.448309 58 S 15.363839 14.044991 9.706748 59 Au 5.625640 11.787828 3.631051 60 S 3.550140 12.431402 4.552916 61 Au 3.788886 12.427197 6.886770 62 Au 5.629742 11.973783 10.198196 63 S 3.589608 12.631667 9.211751 64 Au 9.947305 9.873824 6.963812 65 C 3.391670 8.984158 2.711602 66 C 7.389191 4.879449 2.038874 67 C 5.075005 8.483693 11.595477 68 C 6.881818 3.273645 10.307024 69 C 2.346339 11.387210 9.732152 70 C 3.384711 14.210605 4.126316 71 C 7.359141 9.482312 1.912933 72 C 8.375694 12.898526 11.951178 73 C 5.763060 15.616376 10.575891 74 C 11.366782 15.495893 11.628174 75 C 12.314646 15.936419 2.752954 76 C 6.890136 14.996018 2.266359 77 C 11.227647 12.406480 2.043107 78 C 15.613970 15.656862 4.618360 79 C 14.943729 15.801635 10.023767 80 C 13.079860 10.165454 12.475405 81 C 16.722622 10.712615 11.026970 82 C 13.534842 5.845926 11.847987 83 C 14.339767 4.744577 2.998139 84 C 16.359732 10.131074 2.952997 85 C 12.011041 7.714144 2.120985 86 C 9.523718 2.044568 4.302825 87 C 12.431154 2.551969 9.964924 88 C 10.295003 7.833896 12.302383 89 H 2.826645 8.248498 2.124494 90 H 4.314824 9.256017 2.189903 91 H 2.783800 9.882440 2.874250 92 H 6.643337 4.562163 1.298448 93 H 8.280593 4.242060 1.974613 94 H 7.676661 5.921665 1.864356 95 H 6.167909 8.414220 11.567733 96 H 4.666329 7.759446 12.311413 97 H 4.775694 9.502475 11.875697 98 H 7.619388 2.493656 10.082607 99 H 5.964057 2.820291 10.703510 100 H 7.301153 3.977901 11.032673 101 H 2.243729 11.461690 10.822113 102 H 2.647994 10.372018 9.451504 103 H 1.396828 11.651276 9.249691 104 H 2.459095 14.578042 4.587415 105 H 3.307567 14.286293 3.034085 106 H 4.241357 14.790582 4.488530 107 H 7.016289 8.838028 2.731221 108 H 8.324046 9.116610 1.539732 109 H 6.623508 9.494638 1.098667 110 H 8.468371 13.616586 11.125427 111 H 9.376379 12.617010 12.304638 112 H 7.788918 13.329068 12.773185 113 H 6.215354 14.869939 11.236567 114 H 4.714736 15.350666 10.391062 115 H 5.826381 16.613565 11.030640 116 H 10.953083 16.313252 12.232906 117 H 12.434484 15.370325 11.847674 118 H 10.844736 14.559564 11.844541 119 H 12.077958 16.862804 2.213953 120 H 11.850397 15.083197 2.251882 121 H 13.400173 15.790857 2.789798 122 H 5.872138 14.610488 2.128979 123 H 7.610456 14.218305 1.992682 124 H 7.042921 15.888898 1.646952 125 H 11.649443 13.055637 1.265225 126 H 10.746902 13.000574 2.828885 127 H 10.487102 11.729627 1.599489 128 H 15.723874 15.739687 3.529544 129 H 16.433374 16.196280 5.110134 130 H 14.650213 16.065516 4.942290 131 H 13.998813 16.085176 9.547120 132 H 15.767024 16.409926 9.627847 133 H 14.880333 15.937874 11.110675 134 H 12.421245 9.521635 13.071331 135 H 13.696653 10.770889 13.151615 136 H 13.716393 9.551139 11.824548 137 H 17.050084 11.739350 10.823036 138 H 17.530050 10.148888 11.511005 139 H 15.840236 10.736538 11.673524 140 H 12.782593 5.050928 11.931549 141 H 13.081448 6.805910 12.110329 142 H 14.379860 5.639271 12.516823 143 H 13.742582 3.824912 3.025630 144 H 15.295760 4.559789 2.492242 145 H 13.784210 5.528132 2.475600 146 H 16.575337 11.206890 2.943671 147 H 15.367976 9.950548 2.524573 148 H 17.124645 9.588814 2.381926 149 H 12.665004 7.757756 3.000106 150 H 11.894004 8.723202 1.707138 151 H 12.430646 7.045301 1.358771 152 H 8.595202 2.531282 4.620965 153 H 9.610462 1.052499 4.764589 154 H 9.544036 1.945946 3.209845 155 H 13.140717 3.318281 9.634375 156 H 12.688506 1.582999 9.519031 157 H 12.440254 2.468579 11.059181 158 H 11.246103 7.954704 11.777027 159 H 10.432425 7.261150 13.228873 160 H 9.871449 8.823682 12.520899 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000223 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.217813 Norm of Displacement of Cartesian Coordinates: 0.349463 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 202 -18979.0158389 -0.0003933 0.001235 0.070115 Step 202 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.393266E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.123539E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.701151E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607455Ha -20.4250454Ha 1.49E-02 89.3m 1 Ef -18978.601038Ha -20.4186279Ha 1.16E-02 89.3m 2 Ef -18978.609035Ha -20.4266246Ha 2.56E-03 89.3m 3 Ef -18978.608310Ha -20.4258999Ha 1.22E-03 89.3m 4 Ef -18978.608201Ha -20.4257910Ha 8.30E-04 89.3m 5 Ef -18978.608161Ha -20.4257512Ha 5.41E-04 89.4m 6 Ef -18978.608163Ha -20.4257527Ha 9.12E-05 89.4m 7 Ef -18978.608182Ha -20.4257717Ha 4.03E-05 89.4m 8 Ef -18978.608187Ha -20.4257768Ha 1.92E-05 89.4m 9 Ef -18978.608188Ha -20.4257782Ha 1.09E-05 89.4m 10 Ef -18978.608189Ha -20.4257790Ha 6.65E-06 89.5m 11 Ef -18978.608190Ha -20.4257799Ha 2.62E-06 89.5m 12 Ef -18978.608190Ha -20.4257804Ha 1.19E-06 89.5m 13 Ef -18978.608191Ha -20.4257805Ha 7.33E-07 89.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16933Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11993Ha -3.264eV 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 16.300157 20.601642 17.507115 -0.003260 -0.000808 0.001590 df S 14.328744 21.461362 21.529926 0.000831 -0.004023 0.000306 df Au 16.808071 20.852339 8.603351 -0.000351 0.000282 0.000407 df S 14.368048 21.186084 4.691055 0.000236 -0.000173 -0.000097 df Au 18.133910 24.126959 13.061094 -0.002572 0.000646 -0.000904 df Au 21.890144 26.422255 16.130761 0.000432 0.000773 0.002231 df Au 13.898642 25.512364 10.113871 -0.000120 0.001625 0.000145 df Au 14.458361 15.451928 12.687206 0.000811 0.001321 0.000363 df Au 10.648629 17.614103 15.750053 -0.003522 -0.003788 0.001431 df Au 15.263545 10.944272 9.958413 -0.004704 -0.003497 0.000196 df Au 23.229527 22.252120 13.382715 -0.000702 0.000644 0.000995 df Au 26.693878 19.784229 16.305766 -0.005692 0.001265 -0.000292 df Au 22.323049 26.501424 10.671499 0.000051 -0.002045 -0.001558 df Au 27.405180 19.569449 11.016251 0.005971 -0.001952 0.001262 df Au 13.549026 20.955453 12.872365 0.002930 0.005235 -0.000191 df S 8.182670 15.327330 18.776562 -0.000923 0.000158 0.000027 df S 31.118107 18.078984 8.879223 0.000411 -0.000300 -0.000032 df Au 23.682921 16.452335 13.262672 -0.000051 0.002040 -0.001191 df Au 21.478283 19.243359 17.730822 0.000664 0.000001 -0.000176 df S 22.712023 21.326827 21.695852 0.000503 0.000326 -0.000743 df Au 22.037045 19.525806 8.913810 -0.001008 -0.000715 0.000871 df S 23.805245 21.492935 5.124009 0.000207 -0.000047 -0.000748 df Au 23.424532 12.016745 16.263436 0.004956 -0.002579 0.002936 df S 22.101193 30.466786 8.450363 0.000067 -0.000168 -0.000166 df S 21.195438 30.141808 18.648441 -0.000128 0.001014 -0.001193 df Au 19.527765 12.750032 12.845479 -0.001836 -0.001245 -0.002523 df S 26.769626 11.058681 19.141699 0.000142 0.000986 -0.001292 df Au 24.099527 11.764930 10.841323 -0.004789 0.002272 -0.000126 df S 27.780996 9.844538 8.964564 0.000100 0.000021 -0.000647 df S 30.943254 18.756996 17.765063 -0.000579 -0.000248 0.000352 df Au 15.499962 10.646266 15.254811 0.004132 0.001771 0.001274 df S 12.197963 7.739144 16.473583 0.000192 0.000577 0.000186 df S 12.592339 8.776123 6.987751 0.000447 0.000133 -0.000204 df S 13.337860 29.285873 7.629759 -0.000328 -0.000311 -0.000257 df Au 17.654836 15.422775 17.241426 0.001861 -0.001871 -0.000902 df S 17.130364 13.195534 21.225612 -0.000459 0.000531 0.000684 df Au 18.271286 15.718936 8.585022 0.000216 -0.000159 0.000552 df S 19.553753 13.395861 4.815683 0.000527 -0.000194 0.000263 df Au 13.495055 25.406196 15.460535 -0.000853 -0.002954 -0.000715 df Au 10.355135 17.872422 10.370866 0.004017 0.002495 0.000222 df S 7.045657 15.586196 8.234654 0.000284 -0.000004 -0.000192 df S 12.498843 29.606257 16.939785 0.000379 -0.000328 -0.000160 df Au 10.199843 11.537405 17.621519 -0.000022 -0.000469 -0.000505 df Au 9.865287 12.251020 7.534893 -0.000172 0.000437 0.000097 df Au 16.841069 29.818352 17.841424 0.000609 -0.000233 -0.000039 df Au 17.720076 29.854938 8.082707 -0.000032 0.000475 0.000049 df Au 28.795742 14.959695 18.599441 -0.000690 0.000237 -0.000532 df Au 29.374100 13.992033 8.829427 -0.000151 -0.000145 0.000112 df Au 20.159759 9.710187 7.240771 -0.000668 -0.000334 -0.000048 df S 20.790177 5.704957 9.074791 0.000327 0.000731 0.000012 df Au 20.428106 6.097842 13.469877 -0.000120 -0.000117 -0.000095 df Au 19.149603 9.633338 19.439458 -0.000232 -0.000053 -0.000558 df S 20.237777 5.598827 17.872531 0.000324 -0.000004 -0.000060 df Au 26.424852 24.118421 7.593680 0.000106 0.000163 -0.000216 df S 29.812475 26.254192 9.549788 -0.000280 0.000274 0.000039 df Au 29.060508 26.213449 13.915787 0.000098 -0.000337 0.000386 df Au 25.646565 24.037561 19.738342 -0.000319 -0.000226 -0.000084 df S 29.043616 26.538915 18.330252 -0.000200 -0.000111 -0.000075 df Au 10.633455 22.270790 6.867276 0.000067 0.000203 0.000125 df S 6.707370 23.487261 8.605247 -0.000111 -0.000731 0.000472 df Au 7.159181 23.466868 13.017510 0.000130 0.000787 -0.000282 df Au 10.645136 22.628241 19.290714 0.000960 0.003924 -0.001183 df S 6.785792 23.840928 17.412717 -0.000776 -0.001790 -0.000905 df Au 18.800671 18.657842 13.150239 0.002294 -0.001097 0.001029 df C 6.409044 16.958279 5.113219 -0.000094 -0.000056 0.000058 df C 13.979720 9.229290 3.838850 -0.000040 0.000024 0.000106 df C 9.573460 16.035632 21.878467 -0.000251 -0.000364 -0.000369 df C 12.998256 6.181249 19.473294 0.000003 -0.000086 0.000074 df C 4.426459 21.506444 18.402377 -0.000415 0.000249 0.000291 df C 6.401209 26.852650 7.804102 -0.000218 0.000065 0.000001 df C 13.912049 17.917491 3.613530 -0.000030 -0.000031 -0.000362 df C 15.842251 24.405608 22.604604 0.000578 0.001876 0.000454 df C 10.905866 29.477157 20.024991 -0.000035 -0.000174 0.000401 df C 21.505526 29.250268 21.994507 -0.000132 -0.000120 0.000388 df C 23.249035 30.120171 5.190627 0.000182 0.000050 0.000091 df C 12.998209 28.346160 4.300924 0.000064 0.000124 -0.000124 df C 21.232210 23.436055 3.858309 0.000266 -0.000141 -0.000013 df C 29.489775 29.603843 8.717164 0.000238 -0.000042 -0.000139 df C 28.245120 29.856172 18.931273 0.000064 -0.000129 0.000023 df C 24.731620 19.196893 23.554776 -0.000095 0.000302 0.000161 df C 31.617989 20.244513 20.825929 0.000211 0.000204 0.000080 df C 25.563149 11.074750 22.394976 0.001040 -0.000111 0.000498 df C 27.106659 8.957407 5.680207 0.000140 0.000140 0.000269 df C 30.921906 19.144334 5.578361 0.000106 -0.000055 -0.000366 df C 22.710255 14.568914 4.003880 -0.000242 -0.000082 -0.000016 df C 17.998245 3.865590 8.142949 -0.000018 0.000034 0.000034 df C 23.473811 4.845252 18.852205 -0.000092 -0.000207 0.000214 df C 19.410240 14.824346 23.252411 -0.000114 -0.000251 -0.000188 df H 5.341409 15.566697 4.005533 -0.000069 0.000024 0.000013 df H 8.153276 17.473632 4.127996 0.000051 0.000018 0.000061 df H 5.258513 18.654667 5.420282 -0.000007 -0.000128 -0.000044 df H 12.571690 8.627088 2.439298 0.000025 -0.000012 -0.000019 df H 15.667818 8.030005 3.715415 0.000042 0.000008 0.000014 df H 14.516912 11.200722 3.510662 -0.000003 0.000001 -0.000051 df H 11.638928 15.908818 21.822258 0.000008 0.000043 0.000015 df H 8.808620 14.673582 23.242651 0.000001 -0.000019 -0.000042 df H 9.006096 17.963194 22.398565 -0.000002 0.000075 0.000122 df H 14.400604 4.713709 19.055954 0.000011 0.000086 0.000006 df H 11.262733 5.318451 20.211955 -0.000002 -0.000007 -0.000178 df H 13.778828 7.516425 20.847112 -0.000027 -0.000012 -0.000040 df H 4.230338 21.658249 20.461157 0.000004 0.000090 0.000028 df H 4.986375 19.582591 17.881647 -0.000023 0.000086 0.000126 df H 2.636568 22.012050 17.485545 0.000034 0.000123 -0.000120 df H 4.650966 27.547786 8.672308 0.000100 0.000086 0.000023 df H 6.261950 26.998426 5.739809 0.000141 0.000068 -0.000061 df H 8.020129 27.944973 8.493829 0.000094 0.000052 -0.000078 df H 13.269412 16.697408 5.160115 -0.000004 0.000018 0.000069 df H 15.736035 17.230290 2.906072 0.000027 -0.000031 0.000077 df H 12.519532 17.939527 2.077144 0.000050 -0.000013 0.000060 df H 16.003995 25.778784 21.056280 0.000065 -0.000089 -0.000022 df H 17.740306 23.881482 23.258144 0.000091 0.000138 -0.000327 df H 14.731221 25.191224 24.170243 -0.000186 0.000118 -0.000237 df H 11.762353 28.068527 21.274067 -0.000008 0.000021 -0.000034 df H 8.926499 28.970058 19.672750 -0.000032 -0.000118 0.000012 df H 11.019160 31.361611 20.884927 -0.000005 -0.000004 0.000151 df H 20.718279 30.788152 23.142119 0.000018 0.000018 0.000003 df H 23.525010 29.019627 22.404017 0.000035 -0.000149 0.000025 df H 20.528186 27.474885 22.397883 -0.000013 0.000059 -0.000074 df H 22.802201 31.874290 4.177847 0.000030 0.000040 0.000057 df H 22.366804 28.511261 4.242383 -0.000030 -0.000126 0.000010 df H 25.300262 29.842371 5.254212 -0.000123 0.000096 -0.000002 df H 11.075485 27.614506 4.042800 -0.000039 -0.000045 0.000013 df H 14.360801 26.881056 3.774733 -0.000047 0.000005 0.000029 df H 13.280261 30.037978 3.135107 -0.000002 -0.000026 0.000086 df H 22.026440 24.664636 2.388408 -0.000071 0.000078 0.000008 df H 20.325246 24.557107 5.345516 -0.000025 0.000013 0.000032 df H 19.830658 22.158235 3.021639 0.000000 0.000081 0.000064 df H 29.696555 29.761433 6.659719 0.000070 -0.000091 -0.000052 df H 31.033546 30.629061 9.647405 -0.000037 -0.000027 -0.000007 df H 27.665481 30.367480 9.330795 0.000078 -0.000008 -0.000001 df H 26.461237 30.391675 18.026368 -0.000025 0.000077 -0.000133 df H 29.801070 31.009156 18.188549 0.000012 0.000029 -0.000049 df H 28.117747 30.112486 20.984871 -0.000066 0.000066 -0.000050 df H 23.487506 17.972604 24.673346 0.000027 -0.000151 -0.000096 df H 25.898828 20.333843 24.837189 0.000148 0.000041 -0.000032 df H 25.932012 18.039419 22.318816 0.000089 -0.000077 -0.000003 df H 32.236938 22.182778 20.432595 -0.000108 -0.000060 -0.000006 df H 33.143451 19.178187 21.739252 -0.000084 -0.000001 -0.000107 df H 29.951756 20.295816 22.048988 0.000014 0.000004 -0.000150 df H 24.136233 9.577004 22.556829 -0.000250 -0.000014 0.000020 df H 24.699734 12.890110 22.874809 -0.000187 -0.000030 -0.000168 df H 27.154174 10.687674 23.666039 -0.000343 -0.000121 -0.000283 df H 25.988188 7.212977 5.732407 -0.000052 -0.000020 -0.000065 df H 28.916218 8.619521 4.726111 0.000013 0.000009 -0.000032 df H 26.047860 10.431143 4.691850 0.000019 0.000010 -0.000068 df H 31.322460 21.178828 5.563156 -0.000055 -0.000021 0.000032 df H 29.049066 18.800571 4.766832 -0.000130 0.000131 0.000076 df H 32.372085 18.126975 4.498805 -0.000000 0.000063 0.000088 df H 23.941191 14.654427 5.668673 0.000044 -0.000010 -0.000005 df H 22.494498 16.473272 3.214189 0.000008 0.000034 -0.000038 df H 23.507967 13.298868 2.571472 0.000032 -0.000036 0.000141 df H 16.243392 4.790383 8.735649 0.000028 -0.000069 -0.000008 df H 18.158039 1.996245 9.027842 0.000003 -0.000059 -0.000004 df H 18.039946 3.666881 6.078753 -0.000083 0.000056 -0.000017 df H 24.817517 6.292595 18.231523 0.000113 0.000082 -0.000125 df H 23.962079 3.015295 18.008157 0.000035 0.000039 -0.000006 df H 23.481114 4.685797 20.919751 -0.000146 -0.000078 -0.000027 df H 21.213536 15.053049 22.270604 0.000084 -0.000004 0.000115 df H 19.659248 13.733632 24.999514 -0.000025 -0.000009 -0.000047 df H 18.610703 16.694049 23.670172 -0.000089 0.000069 0.000050 df binding energy -20.8337653Ha -566.91584eV -13073.646kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2364044Ha Electrostatic = 5.1571455Ha Exchange-correlation = 7.3475561Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4079847Ha ===================== Total DFT-D energy = -18979.0161754Ha Total Energy Binding E Time Iter Ef -18979.016175Ha -20.8337653Ha 89.6m 15 Df binding energy extrapolated to T=0K -20.8337653 Ha -566.91584 eV Evaluating last optimization step: Predicted energy change = -0.000223 Ha Actual energy change = -0.000336 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.625671 10.901919 9.264366 2 S 7.582445 11.356864 11.393146 3 Au 8.894448 11.034583 4.552697 4 S 7.603244 11.211193 2.482399 5 Au 9.596052 12.767437 6.911633 6 Au 11.583765 13.982055 8.536031 7 Au 7.354845 13.500561 5.352030 8 Au 7.651035 8.176808 6.713780 9 Au 5.635012 9.320982 8.334569 10 Au 8.077120 5.791459 5.269765 11 Au 12.292536 11.775315 7.081828 12 Au 14.125792 10.469363 8.628640 13 Au 11.812849 14.023950 5.647114 14 Au 14.502197 10.355707 5.829549 15 Au 7.169836 11.089148 6.811762 16 S 4.330083 8.110874 9.936129 17 S 16.466993 9.566986 4.698682 18 Au 12.532462 8.706201 7.018304 19 Au 11.365818 10.183147 9.382747 20 S 12.018685 11.285671 11.480950 21 Au 11.661502 10.332611 4.716985 22 S 12.597193 11.373572 2.711509 23 Au 12.395729 6.358988 8.606239 24 S 11.695448 16.122329 4.471739 25 S 11.216143 15.950358 9.868330 26 Au 10.333648 6.747026 6.797535 27 S 14.165876 5.852002 10.129351 28 Au 12.752921 6.225733 5.736981 29 S 14.701070 5.209505 4.743843 30 S 16.374465 9.925775 9.400867 31 Au 8.202226 5.633761 8.072498 32 S 6.454884 4.095378 8.717445 33 S 6.663579 4.644124 3.697759 34 S 7.058092 15.497417 4.037494 35 Au 9.342537 8.161381 9.123770 36 S 9.064998 6.982776 11.232110 37 Au 9.668748 8.318103 4.542998 38 S 10.347401 7.088784 2.548349 39 Au 7.141275 13.444380 8.181363 40 Au 5.479702 9.457678 5.488026 41 S 3.728401 8.247860 4.357591 42 S 6.614103 15.666957 8.964148 43 Au 5.397524 6.105332 9.324906 44 Au 5.220485 6.482960 3.987293 45 Au 8.911910 15.779192 9.441275 46 Au 9.377060 15.798553 4.277184 47 Au 15.238050 7.916330 9.842400 48 Au 15.544104 7.404265 4.672332 49 Au 10.668085 5.138410 3.831651 50 S 11.001688 3.018933 4.802173 51 Au 10.810088 3.226839 7.127952 52 Au 10.133534 5.097743 10.286918 53 S 10.709370 2.962772 9.457736 54 Au 13.983429 12.762919 4.018403 55 S 15.776082 13.893120 5.053530 56 Au 15.378159 13.871560 7.363917 57 Au 13.571578 12.720130 10.445081 58 S 15.369220 14.043789 9.699952 59 Au 5.626982 11.785195 3.634006 60 S 3.549388 12.428923 4.553701 61 Au 3.788475 12.418132 6.888570 62 Au 5.633163 11.974349 10.208206 63 S 3.590887 12.616076 9.214413 64 Au 9.948886 9.873305 6.958807 65 C 3.391520 8.973935 2.705799 66 C 7.397749 4.883930 2.031432 67 C 5.066057 8.485691 11.577586 68 C 6.878381 3.270976 10.304824 69 C 2.342381 11.380720 9.738118 70 C 3.387374 14.209811 4.129753 71 C 7.361939 9.481528 1.912198 72 C 8.383358 12.914892 11.961841 73 C 5.771136 15.598640 10.596769 74 C 11.380234 15.478575 11.638992 75 C 12.302860 15.938908 2.746762 76 C 6.878356 15.000142 2.275951 77 C 11.235602 12.401826 2.041729 78 C 15.605317 15.665679 4.612925 79 C 14.946674 15.799206 10.017998 80 C 13.087409 10.158558 12.464651 81 C 16.731519 10.712935 11.020607 82 C 13.527436 5.860505 11.850911 83 C 14.344226 4.740056 3.005836 84 C 16.363168 10.130745 2.951941 85 C 12.017749 7.709537 2.118762 86 C 9.524261 2.045582 4.309063 87 C 12.421806 2.563997 9.976158 88 C 10.271457 7.844706 12.304646 89 H 2.826552 8.237542 2.119637 90 H 4.314528 9.246648 2.184442 91 H 2.782685 9.871624 2.868289 92 H 6.652652 4.565258 1.290821 93 H 8.291052 4.249296 1.966113 94 H 7.682019 5.927167 1.857762 95 H 6.159056 8.418584 11.547842 96 H 4.661321 7.764925 12.299481 97 H 4.765821 9.505713 11.852810 98 H 7.620472 2.494388 10.083977 99 H 5.959982 2.814403 10.695706 100 H 7.291442 3.977521 11.031817 101 H 2.238598 11.461052 10.827578 102 H 2.638676 10.362661 9.462560 103 H 1.395212 11.648275 9.252952 104 H 2.461185 14.577661 4.589188 105 H 3.313681 14.286952 3.037376 106 H 4.244069 14.787843 4.494741 107 H 7.021870 8.835888 2.730615 108 H 8.327151 9.117877 1.537827 109 H 6.625051 9.493189 1.099177 110 H 8.468950 13.641545 11.142504 111 H 9.387766 12.637536 12.307680 112 H 7.795427 13.330621 12.790342 113 H 6.224369 14.853225 11.257751 114 H 4.723700 15.330295 10.410371 115 H 5.831089 16.595850 11.051827 116 H 10.963641 16.292388 12.246282 117 H 12.448899 15.356525 11.855695 118 H 10.863048 14.539083 11.852449 119 H 12.066405 16.867148 2.210822 120 H 11.836003 15.087509 2.244972 121 H 13.388322 15.791902 2.780409 122 H 5.860894 14.612967 2.139358 123 H 7.599409 14.224842 1.997503 124 H 7.027612 15.895413 1.659027 125 H 11.655890 13.051963 1.263891 126 H 10.755657 12.995062 2.828725 127 H 10.493932 11.725633 1.598983 128 H 15.714740 15.749072 3.524172 129 H 16.422245 16.208201 5.105187 130 H 14.639942 16.069779 4.937644 131 H 14.002683 16.082582 9.539143 132 H 15.770047 16.409339 9.624966 133 H 14.879271 15.934842 11.104716 134 H 12.429053 9.510693 13.056572 135 H 13.705069 10.760206 13.143274 136 H 13.722630 9.546049 11.810609 137 H 17.059053 11.738621 10.812464 138 H 17.538759 10.148660 11.503917 139 H 15.849787 10.740084 11.667822 140 H 12.772344 5.067932 11.936560 141 H 13.070536 6.821152 12.104828 142 H 14.369370 5.655673 12.523529 143 H 13.752357 3.816943 3.033459 144 H 15.301804 4.561254 2.500950 145 H 13.783934 5.519923 2.482820 146 H 16.575132 11.207353 2.943896 147 H 15.372104 9.948834 2.522499 148 H 17.130569 9.592382 2.380665 149 H 12.669133 7.754789 2.999732 150 H 11.903576 8.717280 1.700876 151 H 12.439880 7.037458 1.360765 152 H 8.595633 2.534961 4.622706 153 H 9.608820 1.056367 4.777328 154 H 9.546328 1.940430 3.216738 155 H 13.132864 3.329898 9.647706 156 H 12.680186 1.595625 9.529506 157 H 12.425671 2.479617 11.070256 158 H 11.225720 7.965730 11.785096 159 H 10.403226 7.267525 13.229173 160 H 9.848360 8.834110 12.525716 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000214 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.226180 Norm of Displacement of Cartesian Coordinates: 0.338430 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 203 -18979.0161754 -0.0003364 0.001617 0.070481 Step 203 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.336437E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.161667E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.704807E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607421Ha -20.4250106Ha 1.48E-02 89.7m 1 Ef -18978.601073Ha -20.4186627Ha 1.16E-02 89.7m 2 Ef -18978.609077Ha -20.4266669Ha 2.56E-03 89.7m 3 Ef -18978.608348Ha -20.4259384Ha 1.22E-03 89.7m 4 Ef -18978.608239Ha -20.4258294Ha 8.29E-04 89.8m 5 Ef -18978.608199Ha -20.4257892Ha 5.41E-04 89.8m 6 Ef -18978.608200Ha -20.4257899Ha 9.14E-05 89.8m 7 Ef -18978.608219Ha -20.4258089Ha 4.07E-05 89.8m 8 Ef -18978.608224Ha -20.4258143Ha 1.98E-05 89.8m 9 Ef -18978.608226Ha -20.4258158Ha 1.12E-05 89.9m 10 Ef -18978.608227Ha -20.4258166Ha 6.46E-06 89.9m 11 Ef -18978.608227Ha -20.4258172Ha 2.66E-06 89.9m 12 Ef -18978.608228Ha -20.4258175Ha 1.31E-06 89.9m 13 Ef -18978.608228Ha -20.4258177Ha 7.99E-07 89.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16927Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11984Ha -3.261eV 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 16.313267 20.672122 17.461437 -0.003328 -0.000342 0.000541 df S 14.370788 21.485406 21.521665 0.001403 -0.002999 0.000660 df Au 16.812938 20.845043 8.598672 -0.000741 0.000137 0.000782 df S 14.366175 21.180599 4.691148 0.000338 -0.000305 -0.000162 df Au 18.145227 24.127316 13.047025 -0.002510 0.000649 -0.000828 df Au 21.899672 26.408527 16.127348 0.000456 0.000391 0.002006 df Au 13.889706 25.509969 10.125935 -0.000278 0.001381 0.000607 df Au 14.451392 15.447543 12.669131 0.000503 0.001155 0.000298 df Au 10.631966 17.601050 15.724717 -0.003726 -0.003946 0.001787 df Au 15.278287 10.939289 9.948050 -0.004607 -0.003574 0.000200 df Au 23.240892 22.252757 13.369026 -0.000810 0.000890 0.000990 df Au 26.698282 19.782447 16.302043 -0.005664 0.001213 -0.000358 df Au 22.325068 26.503694 10.663182 -0.000030 -0.001989 -0.001544 df Au 27.414136 19.566298 11.014321 0.005876 -0.001994 0.001435 df Au 13.550057 20.950303 12.849509 0.003952 0.005965 -0.000421 df S 8.169097 15.318441 18.753874 -0.001051 -0.000118 -0.000280 df S 31.126221 18.079272 8.873583 0.000367 -0.000152 -0.000241 df Au 23.689821 16.453748 13.263374 0.000044 0.002033 -0.001092 df Au 21.471557 19.252013 17.720671 0.000217 0.000049 -0.000258 df S 22.718467 21.318925 21.688610 0.000337 0.000087 -0.000749 df Au 22.050287 19.517511 8.907545 -0.000940 -0.000822 0.001100 df S 23.824647 21.486593 5.118680 0.000432 -0.000065 -0.000850 df Au 23.419453 12.026313 16.267391 0.004816 -0.002461 0.002857 df S 22.090195 30.468889 8.444934 -0.000112 -0.000218 -0.000148 df S 21.204301 30.118147 18.661953 -0.000082 0.000915 -0.001022 df Au 19.524697 12.762916 12.848405 -0.001690 -0.001157 -0.002438 df S 26.762162 11.062892 19.149513 0.000168 0.000769 -0.001086 df Au 24.093642 11.760090 10.846369 -0.004748 0.002178 -0.000148 df S 27.783739 9.845727 8.982266 0.000165 -0.000025 -0.000312 df S 30.952725 18.752239 17.753773 -0.000405 -0.000174 0.000144 df Au 15.488540 10.654802 15.247471 0.003882 0.001604 0.001375 df S 12.197890 7.733429 16.463884 0.000293 0.000553 0.000055 df S 12.606891 8.767069 6.978082 0.000348 0.000206 -0.000250 df S 13.327197 29.288642 7.651727 -0.000240 -0.000338 -0.000344 df Au 17.643411 15.453022 17.230582 0.002309 -0.002196 -0.001081 df S 17.092231 13.228613 21.210036 -0.000619 0.000588 0.000525 df Au 18.282468 15.716753 8.567313 0.000208 0.000029 0.000223 df S 19.563506 13.391063 4.799217 0.000368 -0.000107 0.000153 df Au 13.512793 25.390605 15.468427 -0.000494 -0.002957 -0.001395 df Au 10.349937 17.867455 10.352453 0.003977 0.002587 0.000164 df S 7.047862 15.565550 8.219775 0.000227 -0.000209 -0.000074 df S 12.507112 29.582712 16.963121 0.000523 -0.000737 0.000419 df Au 10.190673 11.529892 17.606256 -0.000121 -0.000338 -0.000491 df Au 9.871810 12.233277 7.525552 -0.000121 0.000300 0.000111 df Au 16.849010 29.797238 17.857435 0.000500 -0.000136 -0.000375 df Au 17.709623 29.856852 8.091819 0.000028 0.000460 0.000025 df Au 28.799106 14.956384 18.591791 -0.000817 0.000029 -0.000537 df Au 29.375941 13.993782 8.830795 -0.000204 -0.000125 0.000080 df Au 20.167348 9.707470 7.229816 -0.000587 -0.000213 -0.000102 df S 20.789228 5.706326 9.080476 0.000305 0.000642 -0.000043 df Au 20.417602 6.116352 13.475091 -0.000064 -0.000144 -0.000072 df Au 19.123039 9.662895 19.441615 -0.000290 0.000011 -0.000475 df S 20.219775 5.627618 17.880168 0.000172 0.000012 0.000006 df Au 26.432863 24.121190 7.590073 0.000057 0.000270 -0.000200 df S 29.814203 26.265622 9.546046 -0.000136 0.000066 0.000074 df Au 29.060120 26.216558 13.910770 -0.000011 -0.000295 0.000251 df Au 25.659050 24.031679 19.740404 -0.000280 -0.000085 0.000059 df S 29.051243 26.537819 18.326096 -0.000080 0.000050 -0.000148 df Au 10.634803 22.266319 6.875514 0.000212 0.000063 0.000240 df S 6.709002 23.484681 8.619616 -0.000229 -0.000640 0.000248 df Au 7.164188 23.454533 13.035465 0.000091 0.000763 -0.000116 df Au 10.652903 22.633173 19.324013 0.000147 0.003962 -0.000816 df S 6.792956 23.820750 17.433280 -0.001047 -0.002400 -0.000807 df Au 18.804876 18.655234 13.137098 0.002261 -0.001062 0.001512 df C 6.415235 16.936544 5.095844 -0.000001 -0.000089 -0.000189 df C 13.988418 9.224359 3.827160 -0.000034 0.000065 0.000100 df C 9.572470 16.049731 21.846071 -0.000148 -0.000173 -0.000439 df C 12.995624 6.180020 19.467976 -0.000017 -0.000171 0.000299 df C 4.427756 21.499503 18.427396 -0.000137 0.000421 0.000113 df C 6.399060 26.850056 7.816693 -0.000186 0.000344 -0.000038 df C 13.909911 17.909887 3.620747 -0.000062 0.000025 -0.000371 df C 15.873752 24.415983 22.634024 0.000362 0.001600 0.000810 df C 10.905777 29.461130 20.043264 -0.000072 -0.000069 0.000438 df C 21.521788 29.224099 22.006713 -0.000142 -0.000016 0.000586 df C 23.225784 30.126959 5.180636 0.000010 0.000001 0.000061 df C 12.979174 28.357116 4.322221 0.000060 0.000136 0.000050 df C 21.249984 23.427217 3.851140 0.000325 -0.000040 -0.000030 df C 29.474301 29.616045 8.719329 0.000135 0.000095 -0.000225 df C 28.242984 29.851203 18.930893 0.000174 -0.000306 0.000038 df C 24.733490 19.179959 23.541410 0.000094 0.000601 0.000255 df C 31.634859 20.239014 20.815230 0.000451 0.000282 0.000360 df C 25.545575 11.105901 22.397338 0.001606 0.000145 0.000354 df C 27.115136 8.945968 5.698282 0.000121 -0.000020 -0.000044 df C 30.933553 19.146192 5.574561 0.000128 -0.000227 -0.000171 df C 22.723394 14.560240 3.993644 -0.000305 0.000010 0.000047 df C 17.998188 3.865412 8.148171 -0.000012 -0.000066 -0.000055 df C 23.455334 4.873028 18.863790 0.000115 -0.000122 0.000420 df C 19.366439 14.848552 23.251708 -0.000072 -0.000082 -0.000186 df H 5.347839 15.544967 3.988078 -0.000089 0.000018 0.000060 df H 8.160886 17.451343 4.113225 0.000028 0.000054 0.000103 df H 5.264956 18.633564 5.401831 -0.000038 -0.000090 -0.000029 df H 12.579963 8.618187 2.429743 0.000034 -0.000027 -0.000012 df H 15.679669 8.029835 3.701052 0.000042 0.000002 0.000008 df H 14.519350 11.197338 3.498172 -0.000032 0.000002 -0.000065 df H 11.637775 15.925617 21.781442 0.000007 0.000043 0.000037 df H 8.817081 14.696784 23.225125 0.000043 -0.000052 0.000051 df H 9.005028 17.980531 22.354011 0.000008 0.000079 0.000097 df H 14.403860 4.716877 19.055166 0.000042 0.000093 -0.000003 df H 11.260464 5.313087 20.202304 0.000005 -0.000024 -0.000208 df H 13.769051 7.519310 20.841873 -0.000017 -0.000016 -0.000064 df H 4.230216 21.660610 20.485403 -0.000011 0.000198 0.000026 df H 4.980262 19.571723 17.913982 -0.000045 0.000159 0.000155 df H 2.640312 22.009412 17.508124 0.000053 0.000191 -0.000104 df H 4.646864 27.542024 8.683319 0.000085 0.000043 0.000000 df H 6.260452 26.992417 5.752163 0.000157 0.000015 -0.000070 df H 8.016006 27.945161 8.505972 0.000051 0.000016 -0.000137 df H 13.274040 16.691247 5.171290 0.000062 -0.000015 0.000071 df H 15.732740 17.223787 2.909338 0.000033 -0.000046 0.000145 df H 12.512577 17.927527 2.088708 0.000039 -0.000017 0.000098 df H 16.027504 25.813768 21.106219 0.000250 -0.000096 -0.000200 df H 17.776038 23.886085 23.270524 0.000021 0.000086 -0.000393 df H 14.767883 25.170713 24.217963 -0.000093 -0.000024 -0.000214 df H 11.759223 28.058589 21.301207 -0.000040 0.000073 -0.000036 df H 8.928275 28.950550 19.685385 -0.000046 -0.000122 -0.000023 df H 11.013128 31.349444 20.894883 -0.000035 -0.000030 0.000083 df H 20.726359 30.755764 23.156588 0.000034 -0.000002 -0.000038 df H 23.543155 29.004784 22.412182 0.000016 -0.000177 -0.000039 df H 20.556440 27.441943 22.408336 0.000033 0.000032 -0.000089 df H 22.779423 31.884991 4.174450 0.000012 0.000045 0.000064 df H 22.336554 28.522901 4.230979 0.000009 -0.000071 0.000034 df H 25.276906 29.844371 5.236176 -0.000051 0.000118 0.000000 df H 11.056857 27.624005 4.065987 -0.000009 -0.000034 -0.000027 df H 14.342090 26.895484 3.787205 -0.000056 -0.000000 0.000025 df H 13.255668 30.052721 3.160245 -0.000009 -0.000003 0.000066 df H 22.044591 24.656652 2.382261 -0.000041 0.000045 0.000015 df H 20.341115 24.546773 5.338317 -0.000060 -0.000001 0.000037 df H 19.849505 22.148547 3.013680 -0.000044 0.000082 0.000071 df H 29.679711 29.777602 6.662195 0.000089 -0.000117 -0.000013 df H 31.013679 30.646295 9.651145 -0.000047 -0.000060 0.000034 df H 27.646736 30.369799 9.335286 0.000096 -0.000007 0.000037 df H 26.459588 30.383547 18.022966 -0.000059 0.000090 -0.000139 df H 29.796960 31.010597 18.194143 -0.000033 0.000057 -0.000055 df H 28.108549 30.103975 20.984444 -0.000165 0.000066 -0.000069 df H 23.485934 17.951166 24.651154 -0.000003 -0.000273 -0.000210 df H 25.899288 20.309846 24.830823 0.000095 0.000016 -0.000050 df H 25.933262 18.024809 22.302640 -0.000016 -0.000198 0.000021 df H 32.254395 22.176371 20.419024 -0.000192 -0.000073 -0.000057 df H 33.159828 19.170631 21.726665 -0.000106 -0.000019 -0.000115 df H 29.969481 20.293458 22.039534 -0.000016 0.000053 -0.000161 df H 24.114352 9.612226 22.563070 -0.000432 0.000089 -0.000019 df H 24.676208 12.923358 22.858114 -0.000471 -0.000155 -0.000206 df H 27.129194 10.725550 23.679680 -0.000309 -0.000222 -0.000252 df H 26.008661 7.194175 5.755399 -0.000066 0.000017 -0.000051 df H 28.926805 8.619517 4.744563 0.000013 0.000080 -0.000015 df H 26.044664 10.410457 4.708746 0.000013 0.000015 -0.000016 df H 31.327590 21.182141 5.561154 -0.000061 0.000023 -0.000002 df H 29.063662 18.798671 4.757972 -0.000101 0.000174 0.000076 df H 32.389657 18.135562 4.496697 0.000032 0.000107 0.000068 df H 23.949717 14.648864 5.661622 0.000065 -0.000047 -0.000026 df H 22.511546 16.462353 3.197508 0.000022 -0.000001 -0.000062 df H 23.525349 13.285414 2.567639 0.000088 -0.000085 0.000150 df H 16.242811 4.796568 8.729433 0.000005 -0.000052 0.000016 df H 18.151406 2.001761 9.045851 0.000009 -0.000013 0.000009 df H 18.047025 3.653710 6.085485 -0.000112 0.000062 -0.000022 df H 24.799569 6.319703 18.243592 0.000075 0.000002 -0.000181 df H 23.943691 3.043830 18.017825 0.000065 0.000042 -0.000112 df H 23.459962 4.712741 20.931073 -0.000179 -0.000071 -0.000071 df H 21.173602 15.075808 22.276915 0.000091 -0.000031 0.000093 df H 19.607015 13.750960 24.995692 -0.000003 -0.000039 -0.000029 df H 18.569037 16.718046 23.673357 -0.000058 0.000000 0.000086 df binding energy -20.8340859Ha -566.92456eV -13073.847kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2433347Ha Electrostatic = 5.1639024Ha Exchange-correlation = 7.3476923Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4082681Ha ===================== Total DFT-D energy = -18979.0164959Ha Total Energy Binding E Time Iter Ef -18979.016496Ha -20.8340859Ha 90.1m 15 Df binding energy extrapolated to T=0K -20.8340859 Ha -566.92456 eV Evaluating last optimization step: Predicted energy change = -0.000214 Ha Actual energy change = -0.000321 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.632609 10.939216 9.240195 2 S 7.604693 11.369587 11.388775 3 Au 8.897024 11.030722 4.550221 4 S 7.602252 11.208290 2.482449 5 Au 9.602040 12.767626 6.904188 6 Au 11.588807 13.974791 8.534225 7 Au 7.350116 13.499294 5.358414 8 Au 7.647347 8.174488 6.704216 9 Au 5.626194 9.314075 8.321162 10 Au 8.084922 5.788823 5.264281 11 Au 12.298550 11.775652 7.074584 12 Au 14.128123 10.468420 8.626670 13 Au 11.813917 14.025151 5.642713 14 Au 14.506936 10.354039 5.828527 15 Au 7.170381 11.086423 6.799668 16 S 4.322900 8.106170 9.924123 17 S 16.471287 9.567139 4.695698 18 Au 12.536113 8.706948 7.018675 19 Au 11.362259 10.187727 9.377376 20 S 12.022095 11.281489 11.477118 21 Au 11.668510 10.328222 4.713670 22 S 12.607460 11.370216 2.708689 23 Au 12.393041 6.364051 8.608333 24 S 11.689628 16.123441 4.468867 25 S 11.220833 15.937837 9.875480 26 Au 10.332025 6.753844 6.799083 27 S 14.161926 5.854230 10.133486 28 Au 12.749806 6.223172 5.739651 29 S 14.702521 5.210134 4.753210 30 S 16.379477 9.923257 9.394892 31 Au 8.196183 5.638279 8.068614 32 S 6.454845 4.092354 8.712312 33 S 6.671279 4.639333 3.692642 34 S 7.052449 15.498882 4.049120 35 Au 9.336491 8.177387 9.118031 36 S 9.044819 7.000281 11.223868 37 Au 9.674666 8.316947 4.533627 38 S 10.352561 7.086245 2.539636 39 Au 7.150662 13.436130 8.185539 40 Au 5.476951 9.455050 5.478282 41 S 3.729568 8.236934 4.349718 42 S 6.618479 15.654497 8.976497 43 Au 5.392672 6.101356 9.316829 44 Au 5.223937 6.473571 3.982351 45 Au 8.916112 15.768020 9.449748 46 Au 9.371529 15.799566 4.282006 47 Au 15.239831 7.914578 9.838352 48 Au 15.545078 7.405191 4.673056 49 Au 10.672101 5.136972 3.825854 50 S 11.001186 3.019658 4.805181 51 Au 10.804530 3.236634 7.130711 52 Au 10.119477 5.113384 10.288060 53 S 10.699844 2.978007 9.461778 54 Au 13.987669 12.764384 4.016494 55 S 15.776997 13.899169 5.051550 56 Au 15.377953 13.873205 7.361262 57 Au 13.578184 12.717017 10.446172 58 S 15.373256 14.043209 9.697752 59 Au 5.627695 11.782829 3.638366 60 S 3.550251 12.427558 4.561305 61 Au 3.791125 12.411604 6.898071 62 Au 5.637274 11.976960 10.225827 63 S 3.594677 12.605398 9.225295 64 Au 9.951112 9.871925 6.951853 65 C 3.394796 8.962433 2.696605 66 C 7.402352 4.881321 2.025246 67 C 5.065533 8.493152 11.560443 68 C 6.876988 3.270326 10.302009 69 C 2.343068 11.377047 9.751358 70 C 3.386237 14.208438 4.136416 71 C 7.360808 9.477504 1.916017 72 C 8.400028 12.920382 11.977410 73 C 5.771089 15.590158 10.606439 74 C 11.388840 15.464727 11.645451 75 C 12.290556 15.942500 2.741475 76 C 6.868283 15.005939 2.287221 77 C 11.245008 12.397149 2.037935 78 C 15.597128 15.672136 4.614070 79 C 14.945543 15.796576 10.017797 80 C 13.088399 10.149597 12.457578 81 C 16.740446 10.710025 11.014945 82 C 13.518136 5.876990 11.852161 83 C 14.348712 4.734002 3.015401 84 C 16.369331 10.131728 2.949931 85 C 12.024702 7.704947 2.113345 86 C 9.524231 2.045488 4.311826 87 C 12.412028 2.578695 9.982288 88 C 10.248278 7.857515 12.304274 89 H 2.829955 8.226042 2.110400 90 H 4.318555 9.234853 2.176625 91 H 2.786095 9.860458 2.858526 92 H 6.657030 4.560548 1.285765 93 H 8.297323 4.249206 1.958512 94 H 7.683309 5.925376 1.851153 95 H 6.158445 8.427474 11.526242 96 H 4.665798 7.777203 12.290207 97 H 4.765256 9.514887 11.829233 98 H 7.622194 2.496064 10.083560 99 H 5.958781 2.811565 10.690599 100 H 7.286268 3.979048 11.029044 101 H 2.238534 11.462301 10.840408 102 H 2.635441 10.356910 9.479671 103 H 1.397193 11.646879 9.264900 104 H 2.459014 14.574612 4.595014 105 H 3.312889 14.283772 3.043914 106 H 4.241888 14.787942 4.501167 107 H 7.024319 8.832628 2.736529 108 H 8.325407 9.114436 1.539555 109 H 6.621371 9.486839 1.105297 110 H 8.481390 13.660058 11.168930 111 H 9.406674 12.639972 12.314231 112 H 7.814827 13.319768 12.815594 113 H 6.222713 14.847966 11.272113 114 H 4.724640 15.319971 10.417057 115 H 5.827896 16.589411 11.057096 116 H 10.967917 16.275250 12.253939 117 H 12.458501 15.348671 11.860016 118 H 10.878000 14.521651 11.857981 119 H 12.054352 16.872811 2.209024 120 H 11.819996 15.093669 2.238938 121 H 13.375963 15.792961 2.770865 122 H 5.851037 14.617994 2.151628 123 H 7.589507 14.232477 2.004103 124 H 7.014597 15.903215 1.672329 125 H 11.665495 13.047738 1.260638 126 H 10.764055 12.989593 2.824916 127 H 10.503906 11.720507 1.594771 128 H 15.705827 15.757628 3.525482 129 H 16.411732 16.217321 5.107166 130 H 14.630022 16.071006 4.940020 131 H 14.001811 16.078280 9.537343 132 H 15.767872 16.410101 9.627926 133 H 14.874404 15.930338 11.104489 134 H 12.428221 9.499348 13.044829 135 H 13.705313 10.747508 13.139906 136 H 13.723291 9.538318 11.802049 137 H 17.068291 11.735230 10.805282 138 H 17.547425 10.144661 11.497256 139 H 15.859166 10.738836 11.662819 140 H 12.760766 5.086571 11.939862 141 H 13.058087 6.838747 12.095993 142 H 14.356151 5.675717 12.530747 143 H 13.763191 3.806993 3.045626 144 H 15.307406 4.561252 2.510715 145 H 13.782242 5.508977 2.491761 146 H 16.577847 11.209106 2.942836 147 H 15.379827 9.947828 2.517810 148 H 17.139869 9.596926 2.379550 149 H 12.673644 7.751845 2.996002 150 H 11.912597 8.711502 1.692048 151 H 12.449079 7.030338 1.358736 152 H 8.595325 2.538234 4.619417 153 H 9.605310 1.059286 4.786858 154 H 9.550074 1.933460 3.220300 155 H 13.123367 3.344243 9.654093 156 H 12.670456 1.610725 9.534622 157 H 12.414477 2.493875 11.076247 158 H 11.204588 7.977774 11.788436 159 H 10.375586 7.276694 13.227150 160 H 9.826311 8.846809 12.527401 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000207 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.212166 Norm of Displacement of Cartesian Coordinates: 0.340838 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 204 -18979.0164959 -0.0003206 0.001324 0.061548 Step 204 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.320570E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.132425E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.615481E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607425Ha -20.4250148Ha 1.49E-02 90.1m 1 Ef -18978.601113Ha -20.4187034Ha 1.16E-02 90.1m 2 Ef -18978.609133Ha -20.4267228Ha 2.57E-03 90.2m 3 Ef -18978.608395Ha -20.4259845Ha 1.22E-03 90.2m 4 Ef -18978.608285Ha -20.4258754Ha 8.33E-04 90.2m 5 Ef -18978.608244Ha -20.4258342Ha 5.44E-04 90.2m 6 Ef -18978.608244Ha -20.4258339Ha 9.16E-05 90.2m 7 Ef -18978.608263Ha -20.4258531Ha 4.08E-05 90.3m 8 Ef -18978.608268Ha -20.4258584Ha 2.00E-05 90.3m 9 Ef -18978.608270Ha -20.4258601Ha 1.14E-05 90.3m 10 Ef -18978.608271Ha -20.4258608Ha 6.40E-06 90.3m 11 Ef -18978.608271Ha -20.4258614Ha 2.66E-06 90.3m 12 Ef -18978.608272Ha -20.4258616Ha 1.32E-06 90.4m 13 Ef -18978.608272Ha -20.4258617Ha 8.07E-07 90.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16920Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11982Ha -3.260eV 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 16.331623 20.733671 17.416606 -0.003017 -0.000054 -0.000349 df S 14.410374 21.496313 21.510251 0.001648 -0.001427 0.000983 df Au 16.817292 20.836682 8.590482 -0.001146 0.000014 0.001068 df S 14.361921 21.174384 4.688589 0.000512 -0.000388 -0.000266 df Au 18.155761 24.126013 13.030555 -0.002311 0.000701 -0.000742 df Au 21.907389 26.397843 16.118434 0.000435 0.000149 0.001607 df Au 13.883254 25.508444 10.131882 -0.000442 0.001253 0.000924 df Au 14.446054 15.441190 12.649040 0.000172 0.000955 0.000295 df Au 10.621662 17.588461 15.698999 -0.003848 -0.004082 0.001986 df Au 15.291164 10.931212 9.937110 -0.004534 -0.003622 0.000278 df Au 23.252188 22.252896 13.352398 -0.000879 0.001173 0.000769 df Au 26.703567 19.782164 16.294278 -0.005675 0.001189 -0.000613 df Au 22.327607 26.505519 10.656367 -0.000112 -0.002072 -0.001377 df Au 27.423332 19.566268 11.008192 0.005833 -0.001979 0.001502 df Au 13.549231 20.941681 12.823481 0.004601 0.006155 -0.000848 df S 8.168269 15.318882 18.741800 -0.001062 -0.000289 -0.000614 df S 31.134255 18.083735 8.865241 0.000251 0.000037 -0.000433 df Au 23.698170 16.455453 13.260968 0.000151 0.001982 -0.001027 df Au 21.464601 19.257734 17.710461 -0.000526 0.000021 -0.000301 df S 22.719104 21.310123 21.683901 0.000136 -0.000200 -0.000595 df Au 22.064823 19.511565 8.898468 -0.000601 -0.000715 0.001224 df S 23.841197 21.485621 5.114180 0.000563 -0.000038 -0.000765 df Au 23.417210 12.034560 16.268509 0.004501 -0.002306 0.002680 df S 22.085418 30.473239 8.445926 -0.000344 -0.000278 -0.000062 df S 21.200798 30.098626 18.664840 0.000036 0.000852 -0.000765 df Au 19.524107 12.774289 12.849075 -0.001551 -0.001155 -0.002287 df S 26.759907 11.063711 19.155505 0.000487 0.000366 -0.000844 df Au 24.090083 11.756301 10.849391 -0.004704 0.002118 -0.000139 df S 27.788777 9.849796 8.997918 0.000193 -0.000085 -0.000019 df S 30.963328 18.747953 17.742551 -0.000039 -0.000049 -0.000128 df Au 15.481266 10.663658 15.236870 0.003809 0.001594 0.001319 df S 12.197149 7.732567 16.454259 0.000334 0.000439 -0.000098 df S 12.614340 8.750425 6.974801 0.000151 0.000234 -0.000298 df S 13.323888 29.296076 7.673032 -0.000035 -0.000285 -0.000399 df Au 17.633101 15.480690 17.218868 0.002686 -0.002321 -0.001174 df S 17.056562 13.260343 21.194615 -0.000785 0.000624 0.000299 df Au 18.292637 15.712276 8.547123 0.000082 0.000113 -0.000140 df S 19.573859 13.384561 4.780420 0.000248 0.000047 0.000009 df Au 13.527650 25.378931 15.468612 -0.000059 -0.002743 -0.001970 df Au 10.345306 17.858757 10.330629 0.003977 0.002755 0.000045 df S 7.048765 15.544841 8.201071 0.000108 -0.000393 0.000024 df S 12.504311 29.567802 16.964149 0.000543 -0.000986 0.001034 df Au 10.189231 11.531050 17.595761 -0.000227 -0.000097 -0.000474 df Au 9.874205 12.210869 7.517825 -0.000023 0.000090 0.000132 df Au 16.844163 29.778972 17.859988 0.000251 -0.000087 -0.000669 df Au 17.705688 29.860640 8.106750 0.000085 0.000419 0.000082 df Au 28.805466 14.952208 18.583857 -0.000860 -0.000107 -0.000417 df Au 29.378705 13.999377 8.829421 -0.000231 -0.000034 0.000099 df Au 20.174835 9.702854 7.218294 -0.000555 -0.000116 -0.000123 df S 20.788135 5.704097 9.084793 0.000256 0.000372 -0.000095 df Au 20.406220 6.134457 13.478702 0.000094 -0.000120 -0.000000 df Au 19.099022 9.692616 19.442293 -0.000301 0.000105 -0.000370 df S 20.200379 5.655746 17.886287 -0.000072 0.000002 0.000102 df Au 26.438769 24.124926 7.591370 -0.000006 0.000317 -0.000122 df S 29.816974 26.272297 9.548991 0.000017 -0.000184 0.000090 df Au 29.060497 26.219017 13.912508 -0.000061 -0.000230 0.000031 df Au 25.668372 24.025543 19.747742 -0.000163 0.000147 0.000259 df S 29.055647 26.538034 18.329159 0.000061 0.000228 -0.000205 df Au 10.634568 22.263190 6.882274 0.000275 -0.000149 0.000242 df S 6.713825 23.481633 8.644637 -0.000327 -0.000323 -0.000032 df Au 7.177362 23.448986 13.064699 0.000015 0.000612 0.000086 df Au 10.667095 22.639112 19.360772 -0.000484 0.003601 -0.000220 df S 6.809537 23.816414 17.465627 -0.001054 -0.002679 -0.000487 df Au 18.809941 18.651068 13.121732 0.002203 -0.001006 0.002059 df C 6.425759 16.916847 5.074709 0.000078 -0.000066 -0.000349 df C 13.988817 9.206320 3.820342 -0.000025 0.000075 0.000075 df C 9.588206 16.068866 21.823942 0.000026 0.000089 -0.000283 df C 12.997492 6.182856 19.460622 -0.000009 -0.000192 0.000378 df C 4.443312 21.501960 18.463453 0.000226 0.000538 -0.000093 df C 6.389134 26.843610 7.834879 -0.000078 0.000514 -0.000101 df C 13.901446 17.900042 3.631868 -0.000056 0.000076 -0.000195 df C 15.911408 24.401271 22.667161 -0.000040 0.000728 0.000721 df C 10.889947 29.462111 20.035904 -0.000107 0.000080 0.000287 df C 21.524106 29.206476 22.008579 -0.000122 0.000059 0.000550 df C 23.208126 30.135154 5.176726 -0.000152 -0.000009 0.000028 df C 12.968539 28.371731 4.342820 0.000033 0.000093 0.000211 df C 21.263714 23.420287 3.841501 0.000238 0.000078 -0.000026 df C 29.462470 29.624018 8.730090 -0.000014 0.000162 -0.000207 df C 28.236113 29.847141 18.939979 0.000194 -0.000333 0.000008 df C 24.725007 19.162850 23.536312 0.000233 0.000612 0.000258 df C 31.646834 20.226351 20.809100 0.000501 0.000233 0.000469 df C 25.526961 11.134274 22.395966 0.001430 0.000302 0.000014 df C 27.122280 8.932964 5.716576 0.000039 -0.000183 -0.000342 df C 30.945933 19.150944 5.567769 0.000099 -0.000291 0.000106 df C 22.735932 14.552894 3.978919 -0.000225 0.000069 0.000078 df C 17.998067 3.863225 8.149720 -0.000034 -0.000139 -0.000120 df C 23.437203 4.900605 18.867326 0.000276 0.000031 0.000441 df C 19.326615 14.873881 23.247664 0.000015 0.000085 -0.000099 df H 5.358387 15.527264 3.964530 -0.000058 -0.000007 0.000076 df H 8.174332 17.428595 4.096032 -0.000010 0.000073 0.000097 df H 5.278256 18.616344 5.379327 -0.000054 -0.000024 0.000008 df H 12.578445 8.596278 2.426567 0.000035 -0.000046 0.000001 df H 15.681832 8.014616 3.691992 0.000033 0.000003 -0.000002 df H 14.515402 11.179998 3.488719 -0.000060 0.000002 -0.000055 df H 11.652948 15.943565 21.748695 -0.000005 0.000021 0.000032 df H 8.840600 14.724962 23.216479 0.000055 -0.000083 0.000133 df H 9.023410 18.003032 22.321039 0.000013 0.000026 0.000025 df H 14.407124 4.720674 19.048684 0.000078 0.000065 -0.000010 df H 11.263934 5.315135 20.198016 0.000014 -0.000051 -0.000142 df H 13.770678 7.524694 20.832285 -0.000023 -0.000016 -0.000043 df H 4.247254 21.667630 20.521327 -0.000046 0.000297 0.000016 df H 4.991644 19.572440 17.952357 -0.000043 0.000198 0.000143 df H 2.654909 22.013367 17.546798 0.000035 0.000216 -0.000023 df H 4.634794 27.528422 8.702889 0.000033 -0.000024 -0.000032 df H 6.244071 26.978233 5.770358 0.000080 -0.000069 -0.000052 df H 8.002423 27.947658 8.517956 0.000002 -0.000029 -0.000159 df H 13.271800 16.686045 5.188564 0.000085 -0.000041 0.000048 df H 15.721461 17.212046 2.915111 0.000023 -0.000044 0.000160 df H 12.498116 17.912271 2.105034 0.000009 -0.000026 0.000105 df H 16.061411 25.828660 21.165992 0.000366 -0.000068 -0.000329 df H 17.815375 23.858272 23.288823 -0.000031 -0.000023 -0.000301 df H 14.813827 25.125808 24.270720 0.000070 -0.000190 -0.000099 df H 11.737295 28.067495 21.307147 -0.000035 0.000069 -0.000017 df H 8.914219 28.949630 19.671404 -0.000041 -0.000088 -0.000050 df H 10.992511 31.356234 20.874456 -0.000066 -0.000051 -0.000040 df H 20.717690 30.732189 23.158516 0.000054 -0.000015 -0.000056 df H 23.547102 29.002615 22.412763 -0.000026 -0.000147 -0.000080 df H 20.572554 27.417161 22.411541 0.000043 -0.000003 -0.000055 df H 22.763618 31.896996 4.176443 -0.000035 0.000018 0.000047 df H 22.310092 28.536915 4.225854 0.000055 0.000004 0.000055 df H 25.258810 29.845085 5.223976 0.000051 0.000096 0.000016 df H 11.045797 27.639214 4.088920 0.000020 -0.000003 -0.000048 df H 14.330590 26.911901 3.800420 -0.000040 -0.000003 0.000011 df H 13.241543 30.069893 3.183407 -0.000014 0.000014 0.000028 df H 22.060108 24.650269 2.374120 0.000028 -0.000015 0.000017 df H 20.350275 24.538165 5.326976 -0.000064 -0.000029 0.000023 df H 19.867801 22.138023 3.001569 -0.000062 0.000041 0.000029 df H 29.665740 29.791169 6.673258 0.000105 -0.000108 0.000023 df H 30.998942 30.657766 9.662954 -0.000006 -0.000077 0.000049 df H 27.632224 30.368958 9.348745 0.000091 -0.000009 0.000039 df H 26.452143 30.375520 18.031044 -0.000062 0.000062 -0.000105 df H 29.787232 31.013658 18.208866 -0.000068 0.000047 -0.000028 df H 28.097212 30.094067 20.993952 -0.000217 0.000038 -0.000068 df H 23.471506 17.933795 24.638797 -0.000022 -0.000254 -0.000217 df H 25.886835 20.287648 24.833318 -0.000031 -0.000006 -0.000031 df H 25.926428 18.009209 22.298072 -0.000104 -0.000213 0.000036 df H 32.267767 22.164411 20.417854 -0.000191 -0.000045 -0.000074 df H 33.170929 19.154813 21.718544 -0.000078 -0.000024 -0.000065 df H 29.981271 20.279142 22.033703 -0.000051 0.000068 -0.000084 df H 24.094418 9.642482 22.565622 -0.000430 0.000155 -0.000060 df H 24.654351 12.954755 22.837789 -0.000509 -0.000215 -0.000126 df H 27.103439 10.763760 23.691110 -0.000131 -0.000237 -0.000090 df H 26.028498 7.173758 5.783435 -0.000041 0.000064 -0.000014 df H 28.934820 8.615791 4.761639 0.000010 0.000120 0.000008 df H 26.038829 10.386287 4.724680 0.000011 0.000027 0.000043 df H 31.334380 21.188105 5.555087 -0.000037 0.000059 -0.000026 df H 29.079709 18.798384 4.745089 -0.000037 0.000142 0.000036 df H 32.407758 18.145446 4.492659 0.000049 0.000104 0.000022 df H 23.958519 14.645015 5.649326 0.000044 -0.000038 -0.000032 df H 22.524784 16.453292 3.178504 0.000020 -0.000035 -0.000081 df H 23.541199 13.275736 2.556642 0.000109 -0.000108 0.000100 df H 16.242116 4.801772 8.717442 -0.000020 -0.000018 0.000041 df H 18.142438 2.005005 9.059613 0.000018 0.000039 -0.000014 df H 18.057204 3.638714 6.088759 -0.000079 0.000049 -0.000019 df H 24.780468 6.346517 18.244848 -0.000009 -0.000087 -0.000149 df H 23.923434 3.071334 18.019948 0.000063 0.000016 -0.000182 df H 23.446202 4.740755 20.934557 -0.000121 -0.000052 -0.000096 df H 21.135750 15.098842 22.276390 0.000041 -0.000051 0.000022 df H 19.561270 13.772105 24.989834 0.000023 -0.000054 0.000005 df H 18.531465 16.743653 23.670846 -0.000015 -0.000084 0.000089 df binding energy -20.8343932Ha -566.93293eV -13074.040kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2352177Ha Electrostatic = 5.1557977Ha Exchange-correlation = 7.3476359Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4085314Ha ===================== Total DFT-D energy = -18979.0168032Ha Total Energy Binding E Time Iter Ef -18979.016803Ha -20.8343932Ha 90.5m 15 Df binding energy extrapolated to T=0K -20.8343932 Ha -566.93293 eV Evaluating last optimization step: Predicted energy change = -0.000207 Ha Actual energy change = -0.000307 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.642323 10.971786 9.216471 2 S 7.625642 11.375359 11.382735 3 Au 8.899328 11.026297 4.545887 4 S 7.600001 11.205001 2.481094 5 Au 9.607615 12.766936 6.895473 6 Au 11.592891 13.969137 8.529508 7 Au 7.346702 13.498487 5.361561 8 Au 7.644523 8.171126 6.693584 9 Au 5.620741 9.307413 8.307552 10 Au 8.091736 5.784548 5.258492 11 Au 12.304528 11.775726 7.065785 12 Au 14.130919 10.468270 8.622560 13 Au 11.815261 14.026116 5.639106 14 Au 14.511802 10.354023 5.825284 15 Au 7.169944 11.081860 6.785894 16 S 4.322462 8.106403 9.917734 17 S 16.475538 9.569500 4.691284 18 Au 12.540532 8.707851 7.017402 19 Au 11.358577 10.190754 9.371973 20 S 12.022432 11.276832 11.474626 21 Au 11.676201 10.325076 4.708866 22 S 12.616218 11.369701 2.706308 23 Au 12.391854 6.368415 8.608924 24 S 11.687100 16.125744 4.469391 25 S 11.218979 15.927507 9.877008 26 Au 10.331712 6.759863 6.799438 27 S 14.160733 5.854664 10.136657 28 Au 12.747923 6.221167 5.741251 29 S 14.705188 5.212288 4.761493 30 S 16.385087 9.920990 9.388953 31 Au 8.192333 5.642965 8.063005 32 S 6.454453 4.091898 8.707219 33 S 6.675221 4.630525 3.690905 34 S 7.050698 15.502816 4.060394 35 Au 9.331035 8.192029 9.111832 36 S 9.025944 7.017071 11.215707 37 Au 9.680047 8.314579 4.522943 38 S 10.358040 7.082805 2.529689 39 Au 7.158524 13.429952 8.185637 40 Au 5.474500 9.450447 5.466733 41 S 3.730046 8.225975 4.339820 42 S 6.616997 15.646607 8.977041 43 Au 5.391909 6.101969 9.311276 44 Au 5.225205 6.461713 3.978261 45 Au 8.913547 15.758353 9.451098 46 Au 9.369446 15.801570 4.289907 47 Au 15.243196 7.912368 9.834154 48 Au 15.546541 7.408152 4.672329 49 Au 10.676063 5.134529 3.819757 50 S 11.000607 3.018478 4.807466 51 Au 10.798507 3.246215 7.132622 52 Au 10.106767 5.129111 10.288419 53 S 10.689580 2.992892 9.465015 54 Au 13.990794 12.766361 4.017180 55 S 15.778463 13.902701 5.053109 56 Au 15.378153 13.874506 7.362182 57 Au 13.583117 12.713770 10.450055 58 S 15.375586 14.043323 9.699373 59 Au 5.627571 11.781173 3.641943 60 S 3.552803 12.425945 4.574545 61 Au 3.798096 12.408669 6.913541 62 Au 5.644784 11.980102 10.245280 63 S 3.603452 12.603103 9.242412 64 Au 9.953792 9.869720 6.943721 65 C 3.400365 8.952010 2.685421 66 C 7.402563 4.871775 2.021638 67 C 5.073860 8.503278 11.548733 68 C 6.877977 3.271827 10.298118 69 C 2.351299 11.378347 9.770439 70 C 3.380984 14.205026 4.146039 71 C 7.356328 9.472295 1.921902 72 C 8.419955 12.912596 11.994945 73 C 5.762712 15.590678 10.602544 74 C 11.390066 15.455401 11.646439 75 C 12.281211 15.946837 2.739405 76 C 6.862656 15.013674 2.298121 77 C 11.252273 12.393482 2.032835 78 C 15.590868 15.676355 4.619765 79 C 14.941908 15.794427 10.022605 80 C 13.083910 10.140544 12.454880 81 C 16.746784 10.703324 11.011701 82 C 13.508286 5.892004 11.851435 83 C 14.352493 4.727121 3.025081 84 C 16.375883 10.134243 2.946336 85 C 12.031337 7.701060 2.105553 86 C 9.524167 2.044331 4.312646 87 C 12.402433 2.593289 9.984159 88 C 10.227204 7.870919 12.302134 89 H 2.835536 8.216674 2.097939 90 H 4.325670 9.222815 2.167527 91 H 2.793133 9.851345 2.846617 92 H 6.656226 4.548954 1.284084 93 H 8.298468 4.241152 1.953718 94 H 7.681220 5.916200 1.846151 95 H 6.166475 8.436972 11.508914 96 H 4.678244 7.792114 12.285632 97 H 4.774983 9.526794 11.811785 98 H 7.623922 2.498073 10.080130 99 H 5.960617 2.812648 10.688330 100 H 7.287129 3.981897 11.023970 101 H 2.247550 11.466016 10.859418 102 H 2.641464 10.357289 9.499978 103 H 1.404917 11.648972 9.285366 104 H 2.452627 14.567414 4.605370 105 H 3.304220 14.276266 3.053542 106 H 4.234700 14.789264 4.507508 107 H 7.023134 8.829875 2.745670 108 H 8.319439 9.108222 1.542610 109 H 6.613718 9.478765 1.113936 110 H 8.499333 13.667938 11.200561 111 H 9.427491 12.625254 12.323914 112 H 7.839139 13.296005 12.843512 113 H 6.211109 14.852679 11.275256 114 H 4.717202 15.319485 10.409659 115 H 5.816986 16.593004 11.046286 116 H 10.963329 16.262774 12.254959 117 H 12.460590 15.347523 11.860324 118 H 10.886527 14.508537 11.859677 119 H 12.045988 16.879163 2.210078 120 H 11.805993 15.101085 2.236226 121 H 13.366387 15.793339 2.764409 122 H 5.845184 14.626042 2.163763 123 H 7.583422 14.241165 2.011096 124 H 7.007123 15.912302 1.684586 125 H 11.673706 13.044361 1.256330 126 H 10.768902 12.985037 2.818914 127 H 10.513588 11.714937 1.588362 128 H 15.698434 15.764808 3.531336 129 H 16.403934 16.223391 5.113415 130 H 14.622343 16.070560 4.947143 131 H 13.997871 16.074033 9.541618 132 H 15.762724 16.411721 9.635717 133 H 14.868404 15.925094 11.109521 134 H 12.420586 9.490156 13.038290 135 H 13.698723 10.735761 13.141226 136 H 13.719675 9.530063 11.799632 137 H 17.075367 11.728901 10.804663 138 H 17.553300 10.136290 11.492958 139 H 15.865406 10.731260 11.659734 140 H 12.750217 5.102582 11.941213 141 H 13.046521 6.855361 12.085238 142 H 14.342522 5.695936 12.536795 143 H 13.773688 3.796189 3.060462 144 H 15.311647 4.559280 2.519751 145 H 13.779155 5.496186 2.500193 146 H 16.581440 11.212262 2.939626 147 H 15.388319 9.947676 2.510993 148 H 17.149447 9.602156 2.377413 149 H 12.678302 7.749808 2.989495 150 H 11.919602 8.706707 1.681992 151 H 12.457466 7.025217 1.352917 152 H 8.594958 2.540988 4.613072 153 H 9.600565 1.061003 4.794141 154 H 9.555461 1.925525 3.222032 155 H 13.113259 3.358432 9.654758 156 H 12.659736 1.625280 9.535746 157 H 12.407196 2.508700 11.078090 158 H 11.184557 7.989963 11.788158 159 H 10.351378 7.287884 13.224051 160 H 9.806429 8.860360 12.526072 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000203 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.195834 Norm of Displacement of Cartesian Coordinates: 0.341353 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 205 -18979.0168032 -0.0003073 0.001544 0.056308 Step 205 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.307317E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.154371E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.563081E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607556Ha -20.4251455Ha 1.49E-02 90.6m 1 Ef -18978.601207Ha -20.4187974Ha 1.16E-02 90.6m 2 Ef -18978.609245Ha -20.4268352Ha 2.58E-03 90.6m 3 Ef -18978.608494Ha -20.4260839Ha 1.23E-03 90.6m 4 Ef -18978.608385Ha -20.4259752Ha 8.41E-04 90.6m 5 Ef -18978.608343Ha -20.4259329Ha 5.50E-04 90.7m 6 Ef -18978.608342Ha -20.4259315Ha 9.18E-05 90.7m 7 Ef -18978.608361Ha -20.4259510Ha 4.05E-05 90.7m 8 Ef -18978.608366Ha -20.4259560Ha 1.98E-05 90.7m 9 Ef -18978.608368Ha -20.4259576Ha 1.14E-05 90.7m 10 Ef -18978.608368Ha -20.4259583Ha 6.50E-06 90.8m 11 Ef -18978.608369Ha -20.4259590Ha 2.65E-06 90.8m 12 Ef -18978.608369Ha -20.4259593Ha 1.27E-06 90.8m 13 Ef -18978.608369Ha -20.4259594Ha 7.75E-07 90.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16912Ha -4.602eV Energy of Lowest Unoccupied Molecular Orbital: -0.11986Ha -3.262eV 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 16.354242 20.783075 17.376393 -0.002458 0.000042 -0.000944 df S 14.442208 21.490861 21.495401 0.001388 0.000180 0.001106 df Au 16.822319 20.828629 8.579729 -0.001416 -0.000064 0.001205 df S 14.358255 21.171202 4.683102 0.000724 -0.000395 -0.000389 df Au 18.165183 24.122992 13.014234 -0.001974 0.000814 -0.000656 df Au 21.913287 26.390274 16.107135 0.000388 0.000060 0.001176 df Au 13.880846 25.508386 10.131225 -0.000595 0.001357 0.000930 df Au 14.442522 15.433393 12.629025 -0.000141 0.000706 0.000351 df Au 10.617755 17.576707 15.675613 -0.003871 -0.004171 0.001958 df Au 15.301965 10.921933 9.925723 -0.004480 -0.003627 0.000389 df Au 23.263172 22.252323 13.334799 -0.000887 0.001440 0.000398 df Au 26.709302 19.783073 16.283977 -0.005786 0.001228 -0.000910 df Au 22.330765 26.506916 10.652741 -0.000193 -0.002280 -0.001094 df Au 27.432155 19.569455 10.997466 0.005866 -0.001921 0.001397 df Au 13.545967 20.929809 12.797662 0.004738 0.005680 -0.001326 df S 8.180174 15.327923 18.742660 -0.000923 -0.000305 -0.000863 df S 31.141113 18.091206 8.853316 0.000098 0.000200 -0.000543 df Au 23.707691 16.457443 13.255692 0.000250 0.001898 -0.000993 df Au 21.460231 19.260394 17.701316 -0.001343 -0.000018 -0.000311 df S 22.718056 21.301487 21.681568 -0.000001 -0.000443 -0.000343 df Au 22.078730 19.508090 8.887197 -0.000107 -0.000433 0.001192 df S 23.850918 21.490478 5.110305 0.000557 -0.000009 -0.000489 df Au 23.417517 12.041065 16.266965 0.004073 -0.002136 0.002441 df S 22.088038 30.480235 8.455005 -0.000557 -0.000323 0.000107 df S 21.186760 30.083110 18.660623 0.000195 0.000852 -0.000488 df Au 19.525930 12.783976 12.847738 -0.001461 -0.001217 -0.002129 df S 26.761939 11.061620 19.159442 0.001034 -0.000104 -0.000613 df Au 24.088604 11.754301 10.849270 -0.004669 0.002086 -0.000137 df S 27.794593 9.856392 9.008572 0.000163 -0.000145 0.000145 df S 30.973667 18.744224 17.733380 0.000434 0.000092 -0.000347 df Au 15.478826 10.672815 15.223883 0.003910 0.001775 0.001092 df S 12.196031 7.736761 16.445038 0.000309 0.000224 -0.000184 df S 12.614885 8.730734 6.976517 -0.000102 0.000194 -0.000329 df S 13.328298 29.307733 7.691873 0.000221 -0.000171 -0.000382 df Au 17.624081 15.504328 17.208379 0.002935 -0.002277 -0.001187 df S 17.024179 13.288433 21.181483 -0.000969 0.000643 0.000079 df Au 18.301614 15.705397 8.527243 -0.000085 0.000037 -0.000464 df S 19.584879 13.376059 4.762455 0.000175 0.000235 -0.000128 df Au 13.539111 25.371473 15.464252 0.000259 -0.002319 -0.002146 df Au 10.341319 17.847381 10.308047 0.004013 0.002950 -0.000090 df S 7.047393 15.527424 8.180986 -0.000034 -0.000486 0.000073 df S 12.492088 29.562123 16.947122 0.000468 -0.001018 0.001483 df Au 10.195697 11.540248 17.591304 -0.000305 0.000205 -0.000455 df Au 9.872700 12.188906 7.511144 0.000098 -0.000132 0.000155 df Au 16.828548 29.762722 17.853888 -0.000118 -0.000143 -0.000788 df Au 17.708982 29.866948 8.126057 0.000133 0.000356 0.000178 df Au 28.813798 14.947600 18.576450 -0.000789 -0.000132 -0.000231 df Au 29.381627 14.007793 8.824158 -0.000231 0.000111 0.000160 df Au 20.182949 9.696555 7.209334 -0.000550 -0.000043 -0.000085 df S 20.788420 5.699397 9.091205 0.000195 -0.000012 -0.000135 df Au 20.395381 6.152028 13.483766 0.000280 -0.000046 0.000078 df Au 19.078834 9.720081 19.443884 -0.000249 0.000188 -0.000250 df S 20.181146 5.680907 17.893373 -0.000300 -0.000038 0.000205 df Au 26.441855 24.130182 7.593916 -0.000063 0.000285 -0.000026 df S 29.819713 26.277012 9.553395 0.000120 -0.000384 0.000084 df Au 29.062175 26.222070 13.916256 -0.000048 -0.000164 -0.000202 df Au 25.674631 24.020016 19.755469 -0.000047 0.000414 0.000434 df S 29.057799 26.538501 18.334563 0.000199 0.000330 -0.000226 df Au 10.633774 22.261693 6.884786 0.000214 -0.000344 0.000103 df S 6.721565 23.475434 8.674510 -0.000382 0.000090 -0.000275 df Au 7.197450 23.447846 13.098252 -0.000047 0.000419 0.000266 df Au 10.688699 22.641897 19.388486 -0.000570 0.003064 0.000359 df S 6.833980 23.825691 17.502039 -0.000733 -0.002561 -0.000020 df Au 18.815673 18.645419 13.106049 0.002121 -0.000971 0.002599 df C 6.436471 16.901807 5.052932 0.000098 -0.000001 -0.000354 df C 13.983707 9.180660 3.818283 -0.000014 0.000055 0.000034 df C 9.616669 16.087214 21.816840 0.000178 0.000291 0.000051 df C 13.002503 6.188368 19.450666 0.000028 -0.000151 0.000305 df C 4.470469 21.511492 18.503761 0.000514 0.000570 -0.000240 df C 6.375540 26.832068 7.857607 0.000055 0.000460 -0.000151 df C 13.891521 17.893638 3.639486 -0.000030 0.000091 0.000100 df C 15.939817 24.370195 22.693807 -0.000509 -0.000535 0.000083 df C 10.865068 29.471894 20.010065 -0.000099 0.000194 -0.000027 df C 21.515134 29.193809 22.002809 -0.000082 0.000071 0.000264 df C 23.198805 30.144459 5.181125 -0.000215 0.000032 0.000022 df C 12.966945 28.389630 4.360650 0.000007 0.000016 0.000293 df C 21.268962 23.417378 3.833045 0.000011 0.000151 -0.000015 df C 29.455251 29.630090 8.742250 -0.000131 0.000161 -0.000082 df C 28.228071 29.843873 18.953249 0.000103 -0.000217 -0.000053 df C 24.713882 19.147300 23.536313 0.000253 0.000319 0.000149 df C 31.651984 20.208208 20.808273 0.000316 0.000082 0.000390 df C 25.509778 11.156924 22.392265 0.000600 0.000298 -0.000367 df C 27.127627 8.919370 5.732195 -0.000072 -0.000266 -0.000519 df C 30.953874 19.157685 5.556878 0.000034 -0.000219 0.000373 df C 22.747554 14.547448 3.963388 -0.000022 0.000059 0.000067 df C 17.999120 3.859542 8.153258 -0.000074 -0.000134 -0.000141 df C 23.419180 4.923952 18.868912 0.000312 0.000150 0.000253 df C 19.289555 14.898329 23.244157 0.000118 0.000162 0.000038 df H 5.368422 15.515864 3.938891 0.000009 -0.000034 0.000049 df H 8.188722 17.408240 4.078250 -0.000044 0.000070 0.000052 df H 5.293899 18.605177 5.356017 -0.000049 0.000032 0.000046 df H 12.570780 8.568432 2.428100 0.000024 -0.000056 0.000014 df H 15.676575 7.988930 3.689017 0.000023 0.000015 -0.000008 df H 14.509402 11.154021 3.483470 -0.000073 0.000003 -0.000025 df H 11.680547 15.956300 21.731774 -0.000024 -0.000009 0.000012 df H 8.872475 14.750067 23.217693 0.000061 -0.000073 0.000158 df H 9.057441 18.024301 22.307561 0.000011 -0.000051 -0.000045 df H 14.408566 4.723389 19.035813 0.000097 0.000025 -0.000016 df H 11.270828 5.323613 20.196525 0.000019 -0.000073 -0.000025 df H 13.782192 7.530175 20.818784 -0.000041 -0.000012 0.000003 df H 4.279819 21.675758 20.562347 -0.000093 0.000339 0.000009 df H 5.016877 19.582260 17.989191 -0.000036 0.000185 0.000102 df H 2.677980 22.022672 17.594863 -0.000021 0.000185 0.000087 df H 4.619509 27.507539 8.729721 -0.000028 -0.000083 -0.000075 df H 6.219465 26.959107 5.793471 -0.000050 -0.000141 -0.000020 df H 7.984350 27.948002 8.531844 -0.000023 -0.000051 -0.000129 df H 13.266317 16.684594 5.201748 0.000059 -0.000048 0.000020 df H 15.707990 17.202563 2.916543 0.000006 -0.000029 0.000109 df H 12.482643 17.902104 2.117309 -0.000028 -0.000032 0.000073 df H 16.085476 25.825619 21.219281 0.000308 0.000018 -0.000242 df H 17.844821 23.818435 23.306843 0.000005 -0.000127 -0.000047 df H 14.847976 25.069500 24.312728 0.000237 -0.000235 0.000019 df H 11.706419 28.084123 21.293465 -0.000000 0.000022 0.000025 df H 8.890692 28.958484 19.640457 -0.000015 -0.000041 -0.000050 df H 10.964334 31.371102 20.837051 -0.000092 -0.000054 -0.000151 df H 20.695422 30.712677 23.152507 0.000069 -0.000009 -0.000042 df H 23.539507 29.008261 22.408149 -0.000064 -0.000079 -0.000077 df H 20.578583 27.396866 22.407946 0.000017 -0.000029 0.000017 df H 22.758550 31.910050 4.185640 -0.000094 -0.000029 0.000010 df H 22.290209 28.552864 4.229204 0.000083 0.000047 0.000055 df H 25.248415 29.844017 5.220627 0.000117 0.000043 0.000032 df H 11.043073 27.659199 4.109739 0.000027 0.000031 -0.000040 df H 14.327256 26.930195 3.812465 -0.000006 -0.000002 -0.000006 df H 13.238260 30.089334 3.202832 -0.000014 0.000019 -0.000013 df H 22.066157 24.648382 2.366948 0.000098 -0.000065 0.000012 df H 20.350841 24.533338 5.316811 -0.000024 -0.000051 -0.000003 df H 19.879298 22.129901 2.990629 -0.000041 -0.000017 -0.000032 df H 29.655504 29.802987 6.685542 0.000107 -0.000068 0.000035 df H 30.990606 30.665866 9.674944 0.000060 -0.000070 0.000027 df H 27.623308 30.368598 9.363633 0.000061 -0.000020 0.000003 df H 26.442715 30.368782 18.045437 -0.000044 0.000012 -0.000055 df H 29.776283 31.016753 18.226646 -0.000074 0.000009 0.000023 df H 28.088218 30.083632 21.008071 -0.000200 -0.000001 -0.000044 df H 23.454339 17.921265 24.634932 -0.000027 -0.000112 -0.000109 df H 25.871384 20.269276 24.839548 -0.000161 -0.000009 0.000029 df H 25.918190 17.995121 22.300119 -0.000130 -0.000106 0.000038 df H 32.275328 22.148227 20.428972 -0.000106 0.000005 -0.000052 df H 33.174643 19.132689 21.716090 -0.000016 -0.000016 0.000012 df H 29.985078 20.255100 22.031719 -0.000064 0.000039 0.000034 df H 24.079473 9.664290 22.566810 -0.000245 0.000148 -0.000072 df H 24.637324 12.981404 22.816803 -0.000278 -0.000175 0.000027 df H 27.080918 10.798707 23.698971 0.000101 -0.000172 0.000103 df H 26.046314 7.153164 5.812274 0.000008 0.000094 0.000031 df H 28.940058 8.608278 4.775136 0.000008 0.000106 0.000027 df H 26.031294 10.360021 4.735890 0.000008 0.000032 0.000083 df H 31.337539 21.195767 5.543754 0.000004 0.000069 -0.000032 df H 29.090626 18.798989 4.730136 0.000033 0.000048 -0.000026 df H 32.419715 18.155656 4.483699 0.000046 0.000060 -0.000025 df H 23.967234 14.643381 5.635559 -0.000014 0.000019 -0.000019 df H 22.533599 16.446878 3.161314 0.000003 -0.000048 -0.000090 df H 23.555682 13.270870 2.542129 0.000079 -0.000092 0.000026 df H 16.242819 4.806128 8.706382 -0.000033 0.000016 0.000052 df H 18.133272 2.006525 9.074950 0.000023 0.000063 -0.000051 df H 18.069676 3.622125 6.094213 0.000009 0.000013 -0.000003 df H 24.761730 6.368650 18.243455 -0.000093 -0.000125 -0.000044 df H 23.901637 3.093599 18.021570 0.000033 -0.000020 -0.000181 df H 23.435858 4.765596 20.936331 0.000005 -0.000028 -0.000083 df H 21.100244 15.121310 22.275717 -0.000042 -0.000042 -0.000054 df H 19.519064 13.794755 24.985834 0.000049 -0.000056 0.000034 df H 18.495833 16.768747 23.666105 0.000019 -0.000135 0.000057 df binding energy -20.8346885Ha -566.94096eV -13074.226kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2165739Ha Electrostatic = 5.1371462Ha Exchange-correlation = 7.3475459Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4087290Ha ===================== Total DFT-D energy = -18979.0170986Ha Total Energy Binding E Time Iter Ef -18979.017099Ha -20.8346885Ha 90.9m 15 Df binding energy extrapolated to T=0K -20.8346885 Ha -566.94096 eV Evaluating last optimization step: Predicted energy change = -0.000203 Ha Actual energy change = -0.000295 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.654292 10.997930 9.195191 2 S 7.642487 11.372474 11.374876 3 Au 8.901988 11.022036 4.540197 4 S 7.598061 11.203318 2.478191 5 Au 9.612601 12.765338 6.886836 6 Au 11.596012 13.965131 8.523529 7 Au 7.345427 13.498456 5.361214 8 Au 7.642653 8.167000 6.682992 9 Au 5.618674 9.301193 8.295177 10 Au 8.097451 5.779638 5.252467 11 Au 12.310341 11.775422 7.056472 12 Au 14.133954 10.468752 8.617109 13 Au 11.816932 14.026856 5.637188 14 Au 14.516471 10.355709 5.819608 15 Au 7.168217 11.075578 6.772231 16 S 4.328762 8.111187 9.918188 17 S 16.479167 9.573454 4.684973 18 Au 12.545570 8.708904 7.014610 19 Au 11.356265 10.192162 9.367133 20 S 12.021878 11.272261 11.473392 21 Au 11.683561 10.323237 4.702902 22 S 12.621362 11.372271 2.704257 23 Au 12.392016 6.371857 8.608107 24 S 11.688486 16.129446 4.474196 25 S 11.211550 15.919296 9.874776 26 Au 10.332677 6.764989 6.798730 27 S 14.161808 5.853557 10.138740 28 Au 12.747141 6.220108 5.741186 29 S 14.708265 5.215778 4.767131 30 S 16.390558 9.919016 9.384101 31 Au 8.191042 5.647810 8.056132 32 S 6.453862 4.094117 8.702340 33 S 6.675509 4.620105 3.691814 34 S 7.053031 15.508984 4.070364 35 Au 9.326262 8.204537 9.106282 36 S 9.008808 7.031936 11.208758 37 Au 9.684797 8.310938 4.512422 38 S 10.363872 7.078306 2.520183 39 Au 7.164589 13.426005 8.183330 40 Au 5.472390 9.444427 5.454784 41 S 3.729320 8.216759 4.329191 42 S 6.610528 15.643602 8.968031 43 Au 5.395331 6.106836 9.308917 44 Au 5.224408 6.450091 3.974726 45 Au 8.905284 15.749754 9.447871 46 Au 9.371190 15.804908 4.300124 47 Au 15.247606 7.909929 9.830234 48 Au 15.548088 7.412605 4.669543 49 Au 10.680357 5.131196 3.815015 50 S 11.000758 3.015991 4.810859 51 Au 10.792771 3.255513 7.135302 52 Au 10.096084 5.143645 10.289260 53 S 10.679403 3.006206 9.468765 54 Au 13.992427 12.769143 4.018528 55 S 15.779912 13.905196 5.055439 56 Au 15.379041 13.876122 7.364166 57 Au 13.586430 12.710845 10.454144 58 S 15.376725 14.043570 9.702233 59 Au 5.627151 11.780381 3.643272 60 S 3.556899 12.422665 4.590353 61 Au 3.808727 12.408066 6.931297 62 Au 5.656216 11.981576 10.259945 63 S 3.616386 12.608013 9.261680 64 Au 9.956826 9.866731 6.935422 65 C 3.406034 8.944051 2.673897 66 C 7.399859 4.858196 2.020549 67 C 5.088922 8.512987 11.544975 68 C 6.880628 3.274743 10.292849 69 C 2.365670 11.383391 9.791769 70 C 3.373791 14.198919 4.158067 71 C 7.351077 9.468905 1.925933 72 C 8.434988 12.896152 12.009045 73 C 5.749546 15.595855 10.588871 74 C 11.385319 15.448698 11.643385 75 C 12.276279 15.951761 2.741733 76 C 6.861812 15.023145 2.307557 77 C 11.255050 12.391943 2.028360 78 C 15.587048 15.679569 4.626199 79 C 14.937652 15.792697 10.029628 80 C 13.078023 10.132315 12.454880 81 C 16.749509 10.693723 11.011264 82 C 13.499193 5.903990 11.849476 83 C 14.355322 4.719928 3.033347 84 C 16.380085 10.137810 2.940573 85 C 12.037487 7.698178 2.097334 86 C 9.524724 2.042382 4.314518 87 C 12.392896 2.605643 9.984998 88 C 10.207593 7.883856 12.300278 89 H 2.840847 8.210641 2.084372 90 H 4.333285 9.212044 2.158117 91 H 2.801411 9.845436 2.834282 92 H 6.652170 4.534219 1.284895 93 H 8.295686 4.227560 1.952144 94 H 7.678045 5.902454 1.843373 95 H 6.181079 8.443710 11.499960 96 H 4.695111 7.805399 12.286274 97 H 4.792991 9.538049 11.804653 98 H 7.624685 2.499510 10.073319 99 H 5.964265 2.817134 10.687541 100 H 7.293222 3.984797 11.016826 101 H 2.264783 11.470317 10.881125 102 H 2.654817 10.362486 9.519470 103 H 1.417126 11.653896 9.310800 104 H 2.444539 14.556363 4.619569 105 H 3.291199 14.266145 3.065773 106 H 4.225136 14.789446 4.514857 107 H 7.020233 8.829107 2.752647 108 H 8.312310 9.103204 1.543368 109 H 6.605530 9.473386 1.120432 110 H 8.512068 13.666329 11.228760 111 H 9.443072 12.604173 12.333450 112 H 7.857210 13.266208 12.865742 113 H 6.194770 14.861478 11.268017 114 H 4.704752 15.324170 10.393282 115 H 5.802076 16.600872 11.026493 116 H 10.951546 16.252449 12.251779 117 H 12.456570 15.350510 11.857882 118 H 10.889717 14.497797 11.857774 119 H 12.043306 16.886071 2.214945 120 H 11.795471 15.109525 2.237998 121 H 13.360886 15.792774 2.762637 122 H 5.843742 14.636618 2.174780 123 H 7.581657 14.250845 2.017469 124 H 7.005386 15.922590 1.694866 125 H 11.676908 13.043362 1.252535 126 H 10.769201 12.982483 2.813535 127 H 10.519671 11.710639 1.582573 128 H 15.693017 15.771062 3.537837 129 H 16.399522 16.227678 5.119760 130 H 14.617625 16.070370 4.955021 131 H 13.992882 16.070467 9.549234 132 H 15.756931 16.413359 9.645126 133 H 14.863645 15.919572 11.116992 134 H 12.411502 9.483525 13.036244 135 H 13.690547 10.726039 13.144523 136 H 13.715316 9.522608 11.800715 137 H 17.079368 11.720337 10.810547 138 H 17.555265 10.124583 11.491660 139 H 15.867420 10.718537 11.658683 140 H 12.742308 5.114122 11.941842 141 H 13.037511 6.869463 12.074132 142 H 14.330604 5.714429 12.540955 143 H 13.783116 3.785291 3.075723 144 H 15.314419 4.555304 2.526893 145 H 13.775168 5.482287 2.506125 146 H 16.583112 11.216317 2.933628 147 H 15.394097 9.947997 2.503080 148 H 17.155774 9.607559 2.372671 149 H 12.682914 7.748943 2.982209 150 H 11.924267 8.703313 1.672895 151 H 12.465130 7.022642 1.345237 152 H 8.595329 2.543293 4.607219 153 H 9.595714 1.061807 4.802257 154 H 9.562061 1.916746 3.224919 155 H 13.103343 3.370145 9.654021 156 H 12.648202 1.637062 9.536604 157 H 12.401722 2.521845 11.079029 158 H 11.165768 8.001853 11.787802 159 H 10.329044 7.299870 13.221934 160 H 9.787573 8.873639 12.523564 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000192 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.179983 Norm of Displacement of Cartesian Coordinates: 0.300356 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 206 -18979.0170986 -0.0002953 0.001584 0.044791 Step 206 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.295317E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.158384E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.447912E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.607885Ha -20.4254749Ha 1.49E-02 91.0m 1 Ef -18978.601366Ha -20.4189564Ha 1.16E-02 91.0m 2 Ef -18978.609421Ha -20.4270114Ha 2.58E-03 91.0m 3 Ef -18978.608658Ha -20.4262481Ha 1.23E-03 91.1m 4 Ef -18978.608550Ha -20.4261402Ha 8.51E-04 91.1m 5 Ef -18978.608507Ha -20.4260971Ha 5.62E-04 91.1m 6 Ef -18978.608504Ha -20.4260943Ha 9.17E-05 91.1m 7 Ef -18978.608524Ha -20.4261142Ha 4.00E-05 91.1m 8 Ef -18978.608529Ha -20.4261187Ha 1.91E-05 91.2m 9 Ef -18978.608530Ha -20.4261202Ha 1.12E-05 91.2m 10 Ef -18978.608531Ha -20.4261209Ha 6.68E-06 91.2m 11 Ef -18978.608532Ha -20.4261219Ha 2.59E-06 91.2m 12 Ef -18978.608532Ha -20.4261223Ha 1.15E-06 91.2m 13 Ef -18978.608533Ha -20.4261225Ha 6.99E-07 91.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16902Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11994Ha -3.264eV 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 16.378894 20.819873 17.344735 -0.001847 0.000099 -0.001181 df S 14.462601 21.472290 21.478266 0.000632 0.001086 0.000977 df Au 16.829030 20.822272 8.569116 -0.001433 -0.000072 0.001146 df S 14.358130 21.174353 4.676313 0.000889 -0.000327 -0.000503 df Au 18.173581 24.118420 13.001748 -0.001574 0.000944 -0.000565 df Au 21.918123 26.384874 16.098288 0.000348 0.000113 0.000888 df Au 13.882919 25.509240 10.127058 -0.000719 0.001688 0.000600 df Au 14.440445 15.425341 12.612211 -0.000393 0.000412 0.000424 df Au 10.617998 17.566016 15.657404 -0.003816 -0.004211 0.001693 df Au 15.311135 10.914530 9.914423 -0.004435 -0.003584 0.000471 df Au 23.273793 22.250733 13.319375 -0.000824 0.001630 0.000016 df Au 26.715216 19.784323 16.273977 -0.006017 0.001335 -0.001082 df Au 22.334509 26.507583 10.653346 -0.000269 -0.002560 -0.000768 df Au 27.440245 19.574322 10.983796 0.005973 -0.001855 0.001121 df Au 13.540448 20.915998 12.776759 0.004373 0.004656 -0.001696 df S 8.199984 15.341196 18.754476 -0.000659 -0.000153 -0.000926 df S 31.146162 18.098533 8.838485 -0.000036 0.000269 -0.000511 df Au 23.717741 16.459317 13.249263 0.000327 0.001800 -0.000972 df Au 21.461474 19.260356 17.694858 -0.001922 -0.000015 -0.000267 df S 22.721233 21.293670 21.681224 0.000002 -0.000565 -0.000105 df Au 22.089907 19.506154 8.875568 0.000358 -0.000097 0.000989 df S 23.851985 21.498983 5.106776 0.000400 -0.000028 -0.000101 df Au 23.419042 12.045662 16.264546 0.003656 -0.001988 0.002222 df S 22.096345 30.488715 8.470885 -0.000650 -0.000321 0.000334 df S 21.167997 30.070096 18.656042 0.000326 0.000894 -0.000281 df Au 19.529318 12.792142 12.845942 -0.001454 -0.001304 -0.002035 df S 26.765339 11.058628 19.162518 0.001627 -0.000473 -0.000465 df Au 24.088188 11.754105 10.846305 -0.004650 0.002073 -0.000174 df S 27.799008 9.863721 9.012872 0.000076 -0.000182 0.000132 df S 30.982417 18.740741 17.727925 0.000859 0.000198 -0.000391 df Au 15.480363 10.682058 15.210818 0.004134 0.002130 0.000738 df S 12.195056 7.744248 16.436555 0.000240 -0.000062 -0.000138 df S 12.611386 8.715014 6.979814 -0.000336 0.000084 -0.000327 df S 13.337301 29.320761 7.708323 0.000419 -0.000052 -0.000285 df Au 17.616357 15.523222 17.201835 0.003007 -0.002154 -0.001143 df S 16.995674 13.311352 21.173195 -0.001165 0.000655 -0.000055 df Au 18.309391 15.697016 8.511539 -0.000193 -0.000184 -0.000666 df S 19.595602 13.366175 4.749115 0.000137 0.000403 -0.000209 df Au 13.547970 25.366962 15.460991 0.000332 -0.001817 -0.001746 df Au 10.337994 17.835607 10.288645 0.004072 0.003115 -0.000162 df S 7.043551 15.516599 8.163119 -0.000148 -0.000442 0.000062 df S 12.475657 29.563389 16.922746 0.000377 -0.000853 0.001618 df Au 10.206863 11.553159 17.592402 -0.000342 0.000475 -0.000419 df Au 9.869081 12.173797 7.504593 0.000200 -0.000280 0.000167 df Au 16.808495 29.748161 17.846600 -0.000500 -0.000291 -0.000687 df Au 17.717106 29.874935 8.146881 0.000148 0.000298 0.000264 df Au 28.822065 14.943370 18.570873 -0.000642 -0.000047 -0.000071 df Au 29.383776 14.016213 8.815390 -0.000217 0.000264 0.000230 df Au 20.191657 9.689303 7.205193 -0.000538 0.000016 0.000004 df S 20.790955 5.694387 9.102246 0.000144 -0.000386 -0.000139 df Au 20.386395 6.168883 13.492615 0.000402 0.000047 0.000110 df Au 19.062574 9.743067 19.448931 -0.000140 0.000227 -0.000126 df S 20.163944 5.701594 17.903315 -0.000401 -0.000102 0.000287 df Au 26.442477 24.136497 7.593344 -0.000096 0.000193 0.000034 df S 29.821046 26.283264 9.553342 0.000140 -0.000444 0.000067 df Au 29.065012 26.226479 13.916425 0.000009 -0.000118 -0.000353 df Au 25.679740 24.015367 19.758737 0.000010 0.000627 0.000507 df S 29.059751 26.537838 18.336320 0.000297 0.000281 -0.000208 df Au 10.634223 22.261738 6.883172 0.000040 -0.000423 -0.000120 df S 6.730898 23.465161 8.700954 -0.000367 0.000404 -0.000399 df Au 7.219617 23.446211 13.126638 -0.000039 0.000267 0.000358 df Au 10.713840 22.637558 19.397299 -0.000002 0.002683 0.000663 df S 6.859339 23.839197 17.532149 -0.000231 -0.002152 0.000420 df Au 18.821701 18.638694 13.093049 0.002034 -0.000973 0.003050 df C 6.443042 16.893389 5.034483 0.000043 0.000064 -0.000206 df C 13.977983 9.156880 3.818891 -0.000002 0.000019 -0.000017 df C 9.649396 16.097931 21.824228 0.000240 0.000327 0.000426 df C 13.007452 6.193218 19.438395 0.000070 -0.000067 0.000139 df C 4.500143 21.520347 18.537758 0.000572 0.000505 -0.000251 df C 6.364783 26.817239 7.882310 0.000167 0.000167 -0.000143 df C 13.886567 17.896176 3.636199 -0.000018 0.000059 0.000381 df C 15.946853 24.340607 22.702138 -0.000779 -0.001606 -0.000791 df C 10.841624 29.479915 19.980198 -0.000044 0.000195 -0.000389 df C 21.501009 29.180741 21.995753 -0.000026 0.000034 -0.000145 df C 23.197194 30.154248 5.192900 -0.000144 0.000097 0.000046 df C 12.970600 28.408995 4.375517 -0.000010 -0.000060 0.000256 df C 21.265124 23.419846 3.829051 -0.000252 0.000119 -0.000027 df C 29.451392 29.637089 8.747617 -0.000152 0.000114 0.000088 df C 28.223175 29.840915 18.962905 -0.000064 -0.000024 -0.000113 df C 24.710785 19.134185 23.536237 0.000143 -0.000134 -0.000029 df C 31.651750 20.189502 20.811083 -0.000028 -0.000099 0.000175 df C 25.495461 11.173560 22.389195 -0.000467 0.000124 -0.000587 df C 27.131184 8.906618 5.742822 -0.000155 -0.000223 -0.000501 df C 30.953640 19.163648 5.542313 -0.000035 -0.000052 0.000515 df C 22.757560 14.543524 3.951938 0.000214 -0.000016 0.000026 df C 18.002244 3.855010 8.163789 -0.000093 -0.000051 -0.000106 df C 23.401184 4.940295 18.875789 0.000200 0.000160 -0.000062 df C 19.254249 14.919475 23.245806 0.000180 0.000119 0.000165 df H 5.373108 15.511676 3.916953 0.000081 -0.000049 -0.000010 df H 8.198680 17.393124 4.062409 -0.000055 0.000048 -0.000001 df H 5.306480 18.601161 5.335957 -0.000030 0.000044 0.000058 df H 12.562857 8.545208 2.430757 0.000011 -0.000047 0.000022 df H 15.668783 7.962170 3.690412 0.000018 0.000035 -0.000006 df H 14.506735 11.129015 3.481625 -0.000062 0.000005 0.000009 df H 11.712314 15.957717 21.732650 -0.000028 -0.000038 -0.000013 df H 8.902737 14.763573 23.226000 0.000058 -0.000037 0.000094 df H 9.098170 18.037102 22.314920 0.000004 -0.000099 -0.000087 df H 14.406224 4.722706 19.018068 0.000083 -0.000003 -0.000015 df H 11.276643 5.334157 20.193430 0.000023 -0.000080 0.000071 df H 13.797607 7.531824 20.803676 -0.000061 -0.000012 0.000036 df H 4.318071 21.678003 20.597698 -0.000116 0.000295 0.000017 df H 5.045701 19.592865 18.015029 -0.000034 0.000127 0.000052 df H 2.702352 22.031475 17.639236 -0.000082 0.000122 0.000165 df H 4.607885 27.484036 8.759656 -0.000071 -0.000096 -0.000115 df H 6.198254 26.942033 5.818828 -0.000166 -0.000145 0.000000 df H 7.969551 27.943079 8.550000 -0.000024 -0.000039 -0.000066 df H 13.263623 16.688205 5.200070 0.000004 -0.000038 -0.000002 df H 15.700281 17.204011 2.907085 -0.000008 -0.000012 0.000011 df H 12.474253 17.905067 2.116761 -0.000052 -0.000035 0.000007 df H 16.082807 25.812977 21.243833 0.000058 0.000068 -0.000049 df H 17.854337 23.794588 23.314225 0.000079 -0.000150 0.000226 df H 14.853955 25.024709 24.327542 0.000314 -0.000075 0.000089 df H 11.680483 28.095363 21.269371 0.000053 -0.000028 0.000081 df H 8.867883 28.965642 19.609264 0.000013 -0.000006 -0.000006 df H 10.939080 31.381197 20.802777 -0.000097 -0.000032 -0.000183 df H 20.667107 30.691085 23.146802 0.000073 0.000014 -0.000001 df H 23.526471 29.013496 22.403802 -0.000077 -0.000017 -0.000032 df H 20.579138 27.375943 22.400762 -0.000026 -0.000041 0.000091 df H 22.763717 31.923849 4.201598 -0.000140 -0.000071 -0.000030 df H 22.277036 28.569913 4.239711 0.000076 0.000031 0.000034 df H 25.245076 29.841627 5.225704 0.000108 -0.000010 0.000036 df H 11.045366 27.680890 4.128174 0.000006 0.000051 -0.000005 df H 14.328939 26.949556 3.822243 0.000027 0.000003 -0.000014 df H 13.240842 30.110146 3.219447 -0.000007 0.000011 -0.000043 df H 22.060773 24.652432 2.363356 0.000124 -0.000075 0.000003 df H 20.345103 24.534218 5.312619 0.000049 -0.000043 -0.000025 df H 19.880220 22.127978 2.985808 0.000017 -0.000062 -0.000074 df H 29.648051 29.814125 6.690765 0.000089 -0.000017 0.000015 df H 30.986953 30.674027 9.678828 0.000109 -0.000044 -0.000021 df H 27.618801 30.372066 9.371405 0.000022 -0.000036 -0.000056 df H 26.436014 30.363615 18.057798 -0.000020 -0.000034 -0.000021 df H 29.769003 31.018154 18.238573 -0.000052 -0.000028 0.000078 df H 28.085704 30.074366 21.018705 -0.000126 -0.000031 -0.000007 df H 23.447873 17.911941 24.634972 -0.000024 0.000073 0.000055 df H 25.866575 20.254810 24.842487 -0.000216 0.000014 0.000101 df H 25.917159 17.984007 22.300790 -0.000075 0.000077 0.000035 df H 32.278396 22.131589 20.445992 0.000024 0.000049 -0.000001 df H 33.172377 19.109931 21.718234 0.000047 -0.000001 0.000074 df H 29.982789 20.229377 22.032074 -0.000038 -0.000021 0.000125 df H 24.070028 9.677924 22.569647 0.000033 0.000075 -0.000044 df H 24.625057 13.002347 22.798596 0.000108 -0.000041 0.000174 df H 27.063412 10.828689 23.704547 0.000257 -0.000060 0.000220 df H 26.060766 7.134404 5.836243 0.000062 0.000086 0.000063 df H 28.943208 8.598478 4.783929 0.000009 0.000047 0.000034 df H 26.023983 10.334593 4.740129 -0.000002 0.000022 0.000084 df H 31.333118 21.202387 5.527729 0.000038 0.000044 -0.000020 df H 29.091271 18.798643 4.716264 0.000077 -0.000062 -0.000077 df H 32.420623 18.163771 4.468450 0.000027 0.000003 -0.000051 df H 23.975162 14.642508 5.625340 -0.000079 0.000097 0.000006 df H 22.538763 16.442917 3.150886 -0.000024 -0.000034 -0.000083 df H 23.568421 13.270023 2.529585 0.000018 -0.000044 -0.000029 df H 16.245873 4.809168 8.703110 -0.000018 0.000029 0.000035 df H 18.126925 2.007118 9.097012 0.000013 0.000050 -0.000068 df H 18.082211 3.604613 6.106697 0.000096 -0.000031 0.000014 df H 24.745260 6.382945 18.249197 -0.000126 -0.000088 0.000081 df H 23.879519 3.108051 18.030368 -0.000004 -0.000039 -0.000109 df H 23.422945 4.783847 20.943556 0.000132 -0.000009 -0.000041 df H 21.067770 15.141376 22.282568 -0.000093 -0.000000 -0.000108 df H 19.477173 13.815325 24.987820 0.000068 -0.000055 0.000037 df H 18.460799 16.790735 23.664457 0.000033 -0.000127 0.000016 df binding energy -20.8349689Ha -566.94859eV -13074.401kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1960263Ha Electrostatic = 5.1164187Ha Exchange-correlation = 7.3475628Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4088464Ha ===================== Total DFT-D energy = -18979.0173790Ha Total Energy Binding E Time Iter Ef -18979.017379Ha -20.8349689Ha 91.4m 15 Df binding energy extrapolated to T=0K -20.8349689 Ha -566.94859 eV Evaluating last optimization step: Predicted energy change = -0.000192 Ha Actual energy change = -0.000280 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.667338 11.017402 9.178439 2 S 7.653279 11.362647 11.365809 3 Au 8.905539 11.018672 4.534581 4 S 7.597995 11.204985 2.474598 5 Au 9.617045 12.762918 6.880229 6 Au 11.598571 13.962274 8.518847 7 Au 7.346524 13.498908 5.359009 8 Au 7.641555 8.162739 6.674095 9 Au 5.618802 9.295536 8.285542 10 Au 8.102304 5.775721 5.246487 11 Au 12.315961 11.774581 7.048310 12 Au 14.137084 10.469413 8.611818 13 Au 11.818913 14.027209 5.637508 14 Au 14.520752 10.358285 5.812374 15 Au 7.165296 11.068269 6.761170 16 S 4.339245 8.118212 9.924441 17 S 16.481839 9.577331 4.677125 18 Au 12.550888 8.709895 7.011208 19 Au 11.356923 10.192141 9.363716 20 S 12.023559 11.268125 11.473210 21 Au 11.689476 10.322212 4.696748 22 S 12.621927 11.376772 2.702389 23 Au 12.392823 6.374290 8.606827 24 S 11.692882 16.133933 4.482599 25 S 11.201621 15.912410 9.872352 26 Au 10.334470 6.769310 6.797780 27 S 14.163607 5.851974 10.140368 28 Au 12.746920 6.220004 5.739618 29 S 14.710602 5.219656 4.769407 30 S 16.395189 9.917173 9.381214 31 Au 8.191855 5.652702 8.049218 32 S 6.453346 4.098080 8.697850 33 S 6.673658 4.611787 3.693559 34 S 7.057796 15.515879 4.079069 35 Au 9.322175 8.214535 9.102819 36 S 8.993723 7.044064 11.204373 37 Au 9.688913 8.306503 4.504112 38 S 10.369546 7.073075 2.513124 39 Au 7.169277 13.423618 8.181604 40 Au 5.470631 9.438197 5.444516 41 S 3.727287 8.211030 4.319737 42 S 6.601834 15.644272 8.955131 43 Au 5.401239 6.113668 9.309498 44 Au 5.222493 6.442096 3.971260 45 Au 8.894672 15.742049 9.444014 46 Au 9.375489 15.809135 4.311144 47 Au 15.251980 7.907691 9.827283 48 Au 15.549225 7.417061 4.664904 49 Au 10.684965 5.127358 3.812824 50 S 11.002100 3.013340 4.816701 51 Au 10.788015 3.264432 7.139984 52 Au 10.087480 5.155809 10.291931 53 S 10.670300 3.017154 9.474026 54 Au 13.992756 12.772484 4.018224 55 S 15.780618 13.908504 5.055411 56 Au 15.380542 13.878455 7.364255 57 Au 13.589133 12.708385 10.455873 58 S 15.377758 14.043219 9.703163 59 Au 5.627388 11.780404 3.642418 60 S 3.561838 12.417228 4.604346 61 Au 3.820457 12.407200 6.946318 62 Au 5.669520 11.979280 10.264609 63 S 3.629806 12.615160 9.277614 64 Au 9.960015 9.863172 6.928543 65 C 3.409511 8.939596 2.664134 66 C 7.396830 4.845612 2.020870 67 C 5.106240 8.518658 11.548884 68 C 6.883247 3.277310 10.286356 69 C 2.381373 11.388077 9.809759 70 C 3.368098 14.191071 4.171139 71 C 7.348455 9.470249 1.924194 72 C 8.438711 12.880495 12.013454 73 C 5.737140 15.600099 10.573065 74 C 11.377844 15.441783 11.639651 75 C 12.275426 15.956941 2.747964 76 C 6.863746 15.033393 2.315424 77 C 11.253019 12.393249 2.026247 78 C 15.585005 15.683272 4.629039 79 C 14.935061 15.791132 10.034737 80 C 13.076384 10.125374 12.454840 81 C 16.749385 10.683824 11.012751 82 C 13.491617 5.912793 11.847852 83 C 14.357204 4.713179 3.038970 84 C 16.379961 10.140966 2.932866 85 C 12.042782 7.696101 2.091276 86 C 9.526377 2.039983 4.320091 87 C 12.383373 2.614291 9.988638 88 C 10.188910 7.895046 12.301151 89 H 2.843326 8.208426 2.072762 90 H 4.338554 9.204045 2.149734 91 H 2.808068 9.843310 2.823667 92 H 6.647978 4.521929 1.286301 93 H 8.291563 4.213399 1.952882 94 H 7.676633 5.889221 1.842397 95 H 6.197889 8.444460 11.500423 96 H 4.711125 7.812546 12.290670 97 H 4.814544 9.544823 11.808547 98 H 7.623446 2.499149 10.063928 99 H 5.967343 2.822714 10.685903 100 H 7.301379 3.985670 11.008831 101 H 2.285025 11.471505 10.899832 102 H 2.670070 10.368098 9.533143 103 H 1.430023 11.658555 9.334281 104 H 2.438388 14.543925 4.635410 105 H 3.279975 14.257110 3.079191 106 H 4.217305 14.786841 4.524465 107 H 7.018807 8.831018 2.751759 108 H 8.308231 9.103971 1.538363 109 H 6.601091 9.474954 1.120142 110 H 8.510655 13.659639 11.241752 111 H 9.448108 12.591554 12.337357 112 H 7.860375 13.242505 12.873581 113 H 6.181045 14.867426 11.255267 114 H 4.692681 15.327958 10.376776 115 H 5.788712 16.606214 11.008356 116 H 10.936562 16.241023 12.248760 117 H 12.449672 15.353281 11.855581 118 H 10.890011 14.486725 11.853973 119 H 12.046040 16.893373 2.223390 120 H 11.788500 15.118547 2.243558 121 H 13.359119 15.791509 2.765323 122 H 5.844956 14.648096 2.184536 123 H 7.582548 14.261091 2.022644 124 H 7.006752 15.933603 1.703658 125 H 11.674058 13.045505 1.250634 126 H 10.766165 12.982949 2.811317 127 H 10.520159 11.709622 1.580022 128 H 15.689073 15.776956 3.540600 129 H 16.397589 16.231996 5.121815 130 H 14.615240 16.072205 4.959134 131 H 13.989336 16.067733 9.555775 132 H 15.753078 16.414100 9.651437 133 H 14.862315 15.914669 11.122619 134 H 12.408080 9.478591 13.036266 135 H 13.688002 10.718384 13.146078 136 H 13.714770 9.516727 11.801070 137 H 17.080992 11.711532 10.819553 138 H 17.554066 10.112540 11.492794 139 H 15.866208 10.704925 11.658871 140 H 12.737310 5.121337 11.943343 141 H 13.031019 6.880546 12.064497 142 H 14.321341 5.730296 12.543906 143 H 13.790763 3.775364 3.088407 144 H 15.316086 4.550118 2.531546 145 H 13.771299 5.468831 2.508368 146 H 16.580772 11.219820 2.925148 147 H 15.394438 9.947814 2.495740 148 H 17.156255 9.611854 2.364602 149 H 12.687109 7.748482 2.976802 150 H 11.927000 8.701217 1.667377 151 H 12.471871 7.022194 1.338599 152 H 8.596946 2.544902 4.605487 153 H 9.592356 1.062121 4.813932 154 H 9.568694 1.907479 3.231525 155 H 13.094627 3.377709 9.657059 156 H 12.636497 1.644710 9.541260 157 H 12.394889 2.531503 11.082853 158 H 11.148584 8.012471 11.791427 159 H 10.306876 7.310755 13.222985 160 H 9.769034 8.885274 12.522691 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000188 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.181136 Norm of Displacement of Cartesian Coordinates: 0.283277 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 207 -18979.0173790 -0.0002804 0.001420 0.047999 Step 207 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.280391E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.141956E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.479992E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608105Ha -20.4256949Ha 1.49E-02 91.4m 1 Ef -18978.601561Ha -20.4191510Ha 1.16E-02 91.4m 2 Ef -18978.609628Ha -20.4272180Ha 2.59E-03 91.5m 3 Ef -18978.608857Ha -20.4264465Ha 1.24E-03 91.5m 4 Ef -18978.608749Ha -20.4263389Ha 8.58E-04 91.5m 5 Ef -18978.608705Ha -20.4262949Ha 5.63E-04 91.5m 6 Ef -18978.608702Ha -20.4262923Ha 9.19E-05 91.5m 7 Ef -18978.608722Ha -20.4263122Ha 4.00E-05 91.6m 8 Ef -18978.608727Ha -20.4263167Ha 1.90E-05 91.6m 9 Ef -18978.608728Ha -20.4263182Ha 1.11E-05 91.6m 10 Ef -18978.608729Ha -20.4263189Ha 6.68E-06 91.6m 11 Ef -18978.608730Ha -20.4263199Ha 2.57E-06 91.6m 12 Ef -18978.608730Ha -20.4263203Ha 1.13E-06 91.7m 13 Ef -18978.608731Ha -20.4263205Ha 6.92E-07 91.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16890Ha -4.596eV Energy of Lowest Unoccupied Molecular Orbital: -0.12003Ha -3.266eV 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 16.405753 20.849406 17.320915 -0.001354 0.000234 -0.001142 df S 14.474683 21.447225 21.459966 -0.000463 0.000983 0.000640 df Au 16.838126 20.817220 8.560694 -0.001192 -0.000048 0.000921 df S 14.362326 21.183839 4.670641 0.000927 -0.000213 -0.000579 df Au 18.182192 24.111885 12.994501 -0.001193 0.001041 -0.000463 df Au 21.923449 26.379715 16.094517 0.000336 0.000287 0.000840 df Au 13.888782 25.509110 10.123936 -0.000807 0.002125 0.000088 df Au 14.438962 15.417447 12.599463 -0.000582 0.000074 0.000470 df Au 10.618886 17.555396 15.643985 -0.003721 -0.004198 0.001272 df Au 15.320354 10.910920 9.902643 -0.004385 -0.003501 0.000465 df Au 23.285206 22.247490 13.307075 -0.000691 0.001710 -0.000300 df Au 26.722100 19.784964 16.265617 -0.006357 0.001493 -0.001069 df Au 22.339116 26.506599 10.657294 -0.000335 -0.002873 -0.000454 df Au 27.448422 19.578656 10.968797 0.006127 -0.001806 0.000742 df Au 13.533000 20.900532 12.762158 0.003625 0.003321 -0.001957 df S 8.221866 15.353921 18.772665 -0.000304 0.000132 -0.000769 df S 31.150104 18.102627 8.821299 -0.000111 0.000221 -0.000328 df Au 23.728558 16.460421 13.243213 0.000385 0.001702 -0.000948 df Au 21.470075 19.258078 17.691516 -0.002081 0.000070 -0.000154 df S 22.732742 21.286385 21.682052 0.000152 -0.000542 0.000045 df Au 22.098209 19.504011 8.864484 0.000667 0.000194 0.000651 df S 23.845661 21.508606 5.102982 0.000126 -0.000125 0.000299 df Au 23.420324 12.048661 16.263266 0.003334 -0.001894 0.002084 df S 22.107302 30.496584 8.490094 -0.000557 -0.000257 0.000581 df S 21.148941 30.056577 18.656075 0.000372 0.000927 -0.000183 df Au 19.533385 12.799734 12.845472 -0.001530 -0.001386 -0.002022 df S 26.767144 11.056759 19.166633 0.002094 -0.000654 -0.000423 df Au 24.087538 11.754730 10.841754 -0.004643 0.002069 -0.000260 df S 27.800703 9.869861 9.012088 -0.000046 -0.000175 -0.000033 df S 30.989994 18.736483 17.725659 0.001125 0.000228 -0.000216 df Au 15.484028 10.691783 15.198959 0.004429 0.002618 0.000330 df S 12.194532 7.752811 16.427960 0.000156 -0.000369 0.000051 df S 12.607793 8.707398 6.981077 -0.000496 -0.000084 -0.000286 df S 13.346631 29.331865 7.725406 0.000478 0.000014 -0.000127 df Au 17.609026 15.539200 17.200424 0.002897 -0.002043 -0.001072 df S 16.968388 13.330868 21.170452 -0.001350 0.000684 -0.000071 df Au 18.316703 15.687902 8.501267 -0.000204 -0.000476 -0.000728 df S 19.605231 13.355454 4.741197 0.000103 0.000507 -0.000206 df Au 13.556576 25.362790 15.462683 0.000179 -0.001399 -0.000871 df Au 10.335083 17.824457 10.273401 0.004149 0.003251 -0.000154 df S 7.037781 15.512662 8.148141 -0.000207 -0.000265 0.000014 df S 12.459034 29.568025 16.898289 0.000291 -0.000536 0.001390 df Au 10.218666 11.565084 17.596804 -0.000344 0.000649 -0.000368 df Au 9.865525 12.168115 7.496574 0.000254 -0.000310 0.000158 df Au 16.789015 29.734813 17.841901 -0.000791 -0.000470 -0.000436 df Au 17.726476 29.882744 8.167412 0.000115 0.000252 0.000287 df Au 28.829239 14.939624 18.567142 -0.000459 0.000098 -0.000023 df Au 29.384798 14.021951 8.804060 -0.000209 0.000375 0.000280 df Au 20.200625 9.681516 7.205081 -0.000496 0.000078 0.000112 df S 20.795328 5.690880 9.118270 0.000117 -0.000646 -0.000105 df Au 20.378860 6.186301 13.505590 0.000401 0.000129 0.000068 df Au 19.047318 9.762525 19.458751 -0.000012 0.000196 -0.000007 df S 20.148647 5.719787 17.916472 -0.000329 -0.000174 0.000322 df Au 26.442011 24.143223 7.586925 -0.000112 0.000088 0.000024 df S 29.820362 26.293666 9.545555 0.000086 -0.000334 0.000048 df Au 29.068254 26.232452 13.909649 0.000069 -0.000092 -0.000374 df Au 25.686092 24.011116 19.755200 -0.000009 0.000731 0.000462 df S 29.063281 26.535252 18.330745 0.000327 0.000076 -0.000160 df Au 10.637444 22.262205 6.880899 -0.000175 -0.000359 -0.000283 df S 6.740564 23.451198 8.719945 -0.000282 0.000516 -0.000403 df Au 7.240127 23.440501 13.145459 0.000064 0.000170 0.000337 df Au 10.739647 22.625548 19.386743 0.001058 0.002585 0.000579 df S 6.881033 23.848970 17.551321 0.000226 -0.001615 0.000735 df Au 18.828230 18.630617 13.083872 0.001943 -0.001011 0.003370 df C 6.444520 16.891351 5.019908 -0.000055 0.000096 0.000027 df C 13.975486 9.141015 3.818849 0.000014 -0.000010 -0.000063 df C 9.680338 16.098890 21.840402 0.000215 0.000188 0.000675 df C 13.009477 6.194286 19.423526 0.000094 0.000028 -0.000043 df C 4.525291 21.523854 18.560553 0.000361 0.000343 -0.000125 df C 6.360005 26.800888 7.905348 0.000240 -0.000251 -0.000073 df C 13.891022 17.908111 3.621270 -0.000040 -0.000008 0.000521 df C 15.933679 24.322398 22.695811 -0.000734 -0.002079 -0.001424 df C 10.824413 29.480399 19.954851 0.000045 0.000070 -0.000645 df C 21.485385 29.162452 21.992639 0.000035 -0.000021 -0.000503 df C 23.199388 30.164220 5.208198 0.000005 0.000139 0.000073 df C 12.973766 28.428855 4.390133 -0.000018 -0.000106 0.000113 df C 21.254848 23.428709 3.831858 -0.000439 0.000001 -0.000059 df C 29.448064 29.647322 8.742457 -0.000069 0.000050 0.000217 df C 28.223987 29.837715 18.963773 -0.000232 0.000159 -0.000141 df C 24.722731 19.122929 23.531787 -0.000047 -0.000533 -0.000190 df C 31.650831 20.174404 20.814006 -0.000381 -0.000238 -0.000085 df C 25.483333 11.188066 22.389171 -0.001287 -0.000142 -0.000531 df C 27.133412 8.894991 5.748577 -0.000167 -0.000074 -0.000297 df C 30.945542 19.166377 5.524694 -0.000075 0.000135 0.000478 df C 22.765984 14.539415 3.946515 0.000379 -0.000114 -0.000015 df C 18.007230 3.850217 8.182804 -0.000057 0.000065 -0.000026 df C 23.382264 4.952043 18.892173 -0.000007 0.000062 -0.000364 df C 19.216597 14.937480 23.255855 0.000194 -0.000023 0.000230 df H 5.370987 15.513945 3.900430 0.000130 -0.000049 -0.000071 df H 8.202879 17.383554 4.048725 -0.000040 0.000019 -0.000037 df H 5.314509 18.603670 5.319858 -0.000010 0.000009 0.000049 df H 12.558851 8.532464 2.430935 0.000001 -0.000020 0.000016 df H 15.662668 7.940935 3.692465 0.000018 0.000049 0.000002 df H 14.510500 11.111240 3.480121 -0.000032 0.000011 0.000029 df H 11.742284 15.947186 21.745577 -0.000024 -0.000046 -0.000038 df H 8.926590 14.764012 23.237322 0.000022 -0.000009 -0.000024 df H 9.138820 18.039388 22.336549 -0.000004 -0.000094 -0.000091 df H 14.398970 4.716864 18.996515 0.000038 -0.000011 -0.000012 df H 11.277584 5.342270 20.184452 0.000021 -0.000070 0.000102 df H 13.811078 7.526507 20.788361 -0.000073 -0.000020 0.000040 df H 4.353656 21.672154 20.622075 -0.000088 0.000190 0.000036 df H 5.069390 19.598692 18.027153 -0.000041 0.000059 0.000016 df H 2.723019 22.037289 17.672338 -0.000111 0.000072 0.000166 df H 4.602682 27.461372 8.786957 -0.000085 -0.000051 -0.000135 df H 6.187477 26.929118 5.842440 -0.000223 -0.000079 -0.000008 df H 7.961621 27.932654 8.571017 -0.000025 -0.000010 -0.000013 df H 13.269788 16.695430 5.182006 -0.000041 -0.000016 -0.000009 df H 15.703963 17.219583 2.886472 -0.000006 -0.000001 -0.000091 df H 12.477501 17.921007 2.102743 -0.000044 -0.000037 -0.000052 df H 16.056034 25.801092 21.242810 -0.000188 0.000122 0.000088 df H 17.845033 23.796226 23.312911 0.000135 -0.000042 0.000364 df H 14.831033 24.997617 24.319176 0.000250 0.000177 0.000115 df H 11.664939 28.094997 21.242309 0.000094 -0.000036 0.000120 df H 8.850854 28.964463 19.585677 0.000028 -0.000013 0.000050 df H 10.920637 31.380258 20.781496 -0.000076 0.000009 -0.000115 df H 20.636482 30.661993 23.147215 0.000062 0.000041 0.000048 df H 23.511643 29.012275 22.404546 -0.000054 0.000009 0.000041 df H 20.577466 27.349386 22.392888 -0.000074 -0.000029 0.000132 df H 22.774933 31.938944 4.222163 -0.000155 -0.000085 -0.000057 df H 22.266853 28.588284 4.252729 0.000042 -0.000034 0.000001 df H 25.245064 29.838463 5.234769 0.000035 -0.000032 0.000024 df H 11.047467 27.702127 4.146639 -0.000028 0.000048 0.000043 df H 14.330500 26.970407 3.830380 0.000041 0.000011 -0.000008 df H 13.241873 30.132807 3.237715 0.000009 -0.000006 -0.000047 df H 22.046510 24.663477 2.365706 0.000096 -0.000037 -0.000008 df H 20.337710 24.541908 5.318028 0.000125 0.000002 -0.000036 df H 19.870313 22.135862 2.990098 0.000086 -0.000073 -0.000068 df H 29.640868 29.826382 6.685255 0.000051 0.000018 -0.000023 df H 30.984232 30.685303 9.671459 0.000115 -0.000015 -0.000066 df H 27.615557 30.380793 9.368470 -0.000011 -0.000050 -0.000107 df H 26.434880 30.359563 18.062295 0.000005 -0.000054 -0.000019 df H 29.767990 31.016984 18.238826 -0.000014 -0.000041 0.000110 df H 28.091170 30.067409 21.020365 -0.000031 -0.000037 0.000020 df H 23.460595 17.902759 24.633671 -0.000010 0.000213 0.000191 df H 25.881145 20.242308 24.837338 -0.000167 0.000046 0.000146 df H 25.928600 17.975330 22.293770 0.000039 0.000253 0.000035 df H 32.281526 22.117517 20.460055 0.000138 0.000068 0.000059 df H 33.168796 19.091242 21.721811 0.000084 0.000012 0.000094 df H 29.979724 20.209869 22.031902 0.000017 -0.000085 0.000145 df H 24.063750 9.688445 22.576394 0.000276 -0.000024 0.000008 df H 24.613897 13.020579 22.783554 0.000470 0.000137 0.000247 df H 27.049212 10.857146 23.710847 0.000259 0.000047 0.000219 df H 26.071841 7.117806 5.852780 0.000094 0.000035 0.000065 df H 28.945326 8.588033 4.788860 0.000011 -0.000026 0.000025 df H 26.018008 10.311388 4.738321 -0.000022 -0.000006 0.000051 df H 31.321097 21.205625 5.508194 0.000046 -0.000002 0.000003 df H 29.081477 18.795918 4.704751 0.000079 -0.000144 -0.000096 df H 32.410743 18.168096 4.446869 0.000003 -0.000038 -0.000047 df H 23.982347 14.639053 5.620748 -0.000119 0.000157 0.000026 df H 22.542765 16.439852 3.148958 -0.000049 -0.000001 -0.000063 df H 23.579340 13.270517 2.521700 -0.000043 0.000017 -0.000041 df H 16.250900 4.810954 8.709739 0.000017 0.000016 -0.000014 df H 18.124460 2.007825 9.128032 -0.000008 0.000012 -0.000049 df H 18.093147 3.586318 6.127641 0.000135 -0.000068 0.000019 df H 24.730805 6.391806 18.267571 -0.000086 0.000014 0.000165 df H 23.857537 3.117534 18.050321 -0.000029 -0.000032 -0.000004 df H 23.402290 4.797447 20.960357 0.000194 -0.000002 0.000009 df H 21.035527 15.158954 22.302684 -0.000100 0.000054 -0.000111 df H 19.429173 13.832661 24.998458 0.000077 -0.000059 0.000011 df H 18.422353 16.809628 23.669988 0.000006 -0.000061 -0.000011 df binding energy -20.8352363Ha -566.95587eV -13074.569kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1777499Ha Electrostatic = 5.0977762Ha Exchange-correlation = 7.3477310Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4089157Ha ===================== Total DFT-D energy = -18979.0176463Ha Total Energy Binding E Time Iter Ef -18979.017646Ha -20.8352363Ha 91.8m 15 Df binding energy extrapolated to T=0K -20.8352363 Ha -566.95587 eV Evaluating last optimization step: Predicted energy change = -0.000188 Ha Actual energy change = -0.000267 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.681551 11.033030 9.165833 2 S 7.659672 11.349383 11.356125 3 Au 8.910353 11.015998 4.530124 4 S 7.600215 11.210005 2.471597 5 Au 9.621602 12.759460 6.876394 6 Au 11.601390 13.959544 8.516851 7 Au 7.349627 13.498840 5.357356 8 Au 7.640770 8.158561 6.667349 9 Au 5.619273 9.289916 8.278440 10 Au 8.107182 5.773810 5.240253 11 Au 12.322000 11.772864 7.041801 12 Au 14.140727 10.469752 8.607394 13 Au 11.821351 14.026688 5.639597 14 Au 14.525080 10.360578 5.804437 15 Au 7.161355 11.060085 6.753443 16 S 4.350824 8.124945 9.934066 17 S 16.483925 9.579497 4.668031 18 Au 12.556612 8.710480 7.008007 19 Au 11.361474 10.190936 9.361947 20 S 12.029649 11.264270 11.473648 21 Au 11.693869 10.321078 4.690883 22 S 12.618580 11.381864 2.700382 23 Au 12.393502 6.375877 8.606150 24 S 11.698680 16.138097 4.492764 25 S 11.191537 15.905256 9.872370 26 Au 10.336622 6.773327 6.797531 27 S 14.164563 5.850985 10.142545 28 Au 12.746576 6.220335 5.737209 29 S 14.711499 5.222906 4.768992 30 S 16.399199 9.914920 9.380015 31 Au 8.193795 5.657848 8.042943 32 S 6.453069 4.102611 8.693302 33 S 6.671757 4.607757 3.694227 34 S 7.062733 15.521755 4.088109 35 Au 9.318295 8.222991 9.102072 36 S 8.979284 7.054392 11.202921 37 Au 9.692782 8.301680 4.498677 38 S 10.374642 7.067402 2.508934 39 Au 7.173831 13.421411 8.182500 40 Au 5.469090 9.432296 5.436450 41 S 3.724233 8.208947 4.311811 42 S 6.593037 15.646725 8.942189 43 Au 5.407485 6.119979 9.311827 44 Au 5.220611 6.439089 3.967016 45 Au 8.884364 15.734986 9.441527 46 Au 9.380447 15.813267 4.322008 47 Au 15.255776 7.905708 9.825308 48 Au 15.549765 7.420097 4.658908 49 Au 10.689711 5.123238 3.812765 50 S 11.004414 3.011484 4.825181 51 Au 10.784028 3.273649 7.146851 52 Au 10.079407 5.166106 10.297128 53 S 10.662205 3.026781 9.480989 54 Au 13.992510 12.776043 4.014828 55 S 15.780256 13.914009 5.051290 56 Au 15.382257 13.881616 7.360669 57 Au 13.592494 12.706135 10.454002 58 S 15.379626 14.041851 9.700213 59 Au 5.629093 11.780651 3.641215 60 S 3.566953 12.409840 4.614396 61 Au 3.831310 12.404179 6.956278 62 Au 5.683176 11.972925 10.259022 63 S 3.641286 12.620332 9.287759 64 Au 9.963470 9.858898 6.923687 65 C 3.410293 8.938518 2.656421 66 C 7.395509 4.837217 2.020848 67 C 5.122614 8.519165 11.557443 68 C 6.884319 3.277875 10.278487 69 C 2.394681 11.389933 9.821822 70 C 3.365570 14.182419 4.183330 71 C 7.350812 9.476564 1.916294 72 C 8.431740 12.870859 12.010106 73 C 5.728033 15.600356 10.559652 74 C 11.369576 15.432105 11.638004 75 C 12.276587 15.962218 2.756060 76 C 6.865421 15.043902 2.323159 77 C 11.247581 12.397939 2.027732 78 C 15.583244 15.688687 4.626309 79 C 14.935491 15.789439 10.035197 80 C 13.082706 10.119418 12.452486 81 C 16.748898 10.675835 11.014298 82 C 13.485199 5.920470 11.847839 83 C 14.358383 4.707026 3.042016 84 C 16.375676 10.142410 2.923542 85 C 12.047240 7.693927 2.088406 86 C 9.529016 2.037447 4.330154 87 C 12.373361 2.620508 9.997307 88 C 10.168985 7.904574 12.306469 89 H 2.842204 8.209626 2.064019 90 H 4.340777 9.198981 2.142493 91 H 2.812317 9.844638 2.815148 92 H 6.645858 4.515185 1.286395 93 H 8.288327 4.202162 1.953968 94 H 7.678626 5.879815 1.841601 95 H 6.213749 8.438888 11.507264 96 H 4.723748 7.812779 12.296661 97 H 4.836055 9.546033 11.819993 98 H 7.619607 2.496057 10.052523 99 H 5.967840 2.827008 10.681152 100 H 7.308508 3.982856 11.000727 101 H 2.303856 11.468410 10.912732 102 H 2.682606 10.371181 9.539558 103 H 1.440960 11.661631 9.351799 104 H 2.435634 14.531932 4.649857 105 H 3.274272 14.250276 3.091686 106 H 4.213108 14.781324 4.535587 107 H 7.022069 8.834841 2.742200 108 H 8.310179 9.112211 1.527455 109 H 6.602809 9.483388 1.112724 110 H 8.496488 13.653350 11.241211 111 H 9.443185 12.592420 12.336661 112 H 7.848244 13.228169 12.869154 113 H 6.172820 14.867232 11.240946 114 H 4.683670 15.327334 10.364294 115 H 5.778952 16.605718 10.997094 116 H 10.920356 16.225628 12.248979 117 H 12.441826 15.352635 11.855975 118 H 10.889126 14.472672 11.849806 119 H 12.051976 16.901361 2.234273 120 H 11.783111 15.128269 2.250447 121 H 13.359112 15.789835 2.770120 122 H 5.846068 14.659334 2.194307 123 H 7.583374 14.272125 2.026950 124 H 7.007297 15.945595 1.713325 125 H 11.666511 13.051350 1.251878 126 H 10.762252 12.987019 2.814179 127 H 10.514917 11.713794 1.582292 128 H 15.685272 15.783442 3.537684 129 H 16.396149 16.237963 5.117916 130 H 14.613523 16.076824 4.957581 131 H 13.988736 16.065589 9.558155 132 H 15.752542 16.413481 9.651571 133 H 14.865207 15.910987 11.123498 134 H 12.414812 9.473732 13.035577 135 H 13.695712 10.711768 13.143353 136 H 13.720824 9.512135 11.797355 137 H 17.082648 11.704086 10.826995 138 H 17.552171 10.102650 11.494687 139 H 15.864587 10.694602 11.658781 140 H 12.733988 5.126904 11.946913 141 H 13.025113 6.890193 12.056538 142 H 14.313827 5.745354 12.547240 143 H 13.796624 3.766581 3.097158 144 H 15.317207 4.544591 2.534155 145 H 13.768137 5.456552 2.507412 146 H 16.574411 11.221533 2.914811 147 H 15.389255 9.946372 2.489647 148 H 17.151026 9.614142 2.353182 149 H 12.690912 7.746653 2.974372 150 H 11.929118 8.699595 1.666357 151 H 12.477649 7.022455 1.334426 152 H 8.599606 2.545847 4.608995 153 H 9.591051 1.062495 4.830346 154 H 9.574481 1.897798 3.242608 155 H 13.086978 3.382398 9.666782 156 H 12.624865 1.649728 9.551818 157 H 12.383959 2.538700 11.091743 158 H 11.131521 8.021773 11.802072 159 H 10.281476 7.319929 13.228614 160 H 9.748690 8.895272 12.525618 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000151 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.159654 Norm of Displacement of Cartesian Coordinates: 0.253786 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 208 -18979.0176463 -0.0002673 0.001137 0.044879 Step 208 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.267345E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.113659E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.448788E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608400Ha -20.4259898Ha 1.49E-02 91.9m 1 Ef -18978.601723Ha -20.4193125Ha 1.16E-02 91.9m 2 Ef -18978.609794Ha -20.4273840Ha 2.59E-03 91.9m 3 Ef -18978.609024Ha -20.4266136Ha 1.24E-03 91.9m 4 Ef -18978.608916Ha -20.4265063Ha 8.64E-04 91.9m 5 Ef -18978.608872Ha -20.4264617Ha 5.70E-04 92.0m 6 Ef -18978.608868Ha -20.4264581Ha 9.20E-05 92.0m 7 Ef -18978.608888Ha -20.4264778Ha 4.06E-05 92.0m 8 Ef -18978.608893Ha -20.4264829Ha 1.97E-05 92.0m 9 Ef -18978.608895Ha -20.4264845Ha 1.14E-05 92.0m 10 Ef -18978.608895Ha -20.4264852Ha 6.43E-06 92.1m 11 Ef -18978.608896Ha -20.4264858Ha 2.63E-06 92.1m 12 Ef -18978.608896Ha -20.4264861Ha 1.27E-06 92.1m 13 Ef -18978.608896Ha -20.4264863Ha 7.79E-07 92.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.12011Ha -3.268eV 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 16.430610 20.869985 17.308097 -0.001074 0.000413 -0.000991 df S 14.480496 21.428726 21.445249 -0.001389 0.000022 0.000261 df Au 16.847412 20.813205 8.557281 -0.000822 -0.000046 0.000639 df S 14.368410 21.195790 4.669577 0.000790 -0.000107 -0.000588 df Au 18.190317 24.103877 12.993806 -0.000976 0.001063 -0.000363 df Au 21.929478 26.374478 16.096405 0.000362 0.000533 0.001055 df Au 13.896162 25.505835 10.126180 -0.000827 0.002458 -0.000319 df Au 14.437746 15.411117 12.593178 -0.000674 -0.000232 0.000454 df Au 10.617708 17.545829 15.636694 -0.003618 -0.004118 0.000852 df Au 15.329028 10.912245 9.892378 -0.004342 -0.003405 0.000354 df Au 23.296191 22.242451 13.299819 -0.000505 0.001651 -0.000487 df Au 26.729875 19.784271 16.260178 -0.006685 0.001639 -0.000928 df Au 22.343788 26.503037 10.662018 -0.000372 -0.003135 -0.000234 df Au 27.456064 19.579646 10.956644 0.006253 -0.001784 0.000435 df Au 13.525364 20.886134 12.756536 0.002757 0.002134 -0.002145 df S 8.237112 15.360079 18.789667 0.000017 0.000433 -0.000427 df S 31.153225 18.100585 8.805676 -0.000101 0.000087 -0.000074 df Au 23.738450 16.459778 13.239528 0.000422 0.001623 -0.000920 df Au 21.484362 19.253442 17.691867 -0.001820 0.000194 0.000017 df S 22.750066 21.280050 21.683631 0.000370 -0.000390 0.000064 df Au 22.102847 19.500644 8.856334 0.000732 0.000330 0.000306 df S 23.836606 21.515086 5.099241 -0.000164 -0.000278 0.000550 df Au 23.420345 12.049489 16.264680 0.003203 -0.001894 0.002083 df S 22.115781 30.500158 8.504942 -0.000294 -0.000144 0.000754 df S 21.136033 30.043483 18.661598 0.000312 0.000896 -0.000211 df Au 19.536861 12.805739 12.847666 -0.001652 -0.001439 -0.002071 df S 26.765476 11.057574 19.172307 0.002239 -0.000619 -0.000477 df Au 24.085981 11.754789 10.837914 -0.004651 0.002080 -0.000360 df S 27.799001 9.872008 9.008491 -0.000150 -0.000110 -0.000248 df S 30.996207 18.731302 17.725095 0.001140 0.000166 0.000086 df Au 15.487614 10.700111 15.191086 0.004708 0.003096 -0.000007 df S 12.194568 7.758923 16.419754 0.000081 -0.000579 0.000302 df S 12.607628 8.709751 6.978563 -0.000515 -0.000239 -0.000216 df S 13.350989 29.336275 7.743198 0.000372 -0.000015 0.000026 df Au 17.603107 15.550563 17.204598 0.002678 -0.002009 -0.000994 df S 16.946769 13.345657 21.174150 -0.001451 0.000750 0.000019 df Au 18.322500 15.680511 8.498123 -0.000141 -0.000688 -0.000659 df S 19.611183 13.346901 4.739168 0.000072 0.000506 -0.000122 df Au 13.565212 25.357719 15.470084 -0.000056 -0.001240 0.000047 df Au 10.333021 17.815945 10.264818 0.004240 0.003348 -0.000073 df S 7.032246 15.514719 8.137986 -0.000199 -0.000039 -0.000019 df S 12.447788 29.572754 16.880732 0.000202 -0.000176 0.000906 df Au 10.225598 11.570232 17.601421 -0.000330 0.000650 -0.000326 df Au 9.864169 12.171867 7.488066 0.000243 -0.000222 0.000128 df Au 16.777001 29.725923 17.840062 -0.000840 -0.000565 -0.000201 df Au 17.732128 29.886674 8.183065 0.000029 0.000225 0.000228 df Au 28.833692 14.937062 18.565817 -0.000322 0.000219 -0.000123 df Au 29.384617 14.021988 8.793449 -0.000224 0.000391 0.000290 df Au 20.207459 9.675301 7.206722 -0.000428 0.000141 0.000180 df S 20.799709 5.690805 9.134498 0.000122 -0.000693 -0.000050 df Au 20.373381 6.201741 13.518852 0.000283 0.000159 -0.000030 df Au 19.033913 9.776482 19.471441 0.000071 0.000115 0.000090 df S 20.137412 5.734410 17.929274 -0.000133 -0.000217 0.000290 df Au 26.442682 24.147196 7.576314 -0.000105 0.000022 -0.000061 df S 29.818435 26.305056 9.533337 0.000012 -0.000116 0.000041 df Au 29.070033 26.237529 13.898573 0.000090 -0.000083 -0.000268 df Au 25.692995 24.007156 19.747062 -0.000092 0.000708 0.000335 df S 29.067324 26.531355 18.320028 0.000273 -0.000191 -0.000116 df Au 10.642593 22.262457 6.882190 -0.000302 -0.000201 -0.000259 df S 6.747005 23.438820 8.727418 -0.000164 0.000403 -0.000328 df Au 7.251058 23.431255 13.151165 0.000224 0.000129 0.000222 df Au 10.756778 22.611240 19.366348 0.002047 0.002728 0.000216 df S 6.890464 23.848686 17.556287 0.000357 -0.001204 0.000809 df Au 18.834259 18.622129 13.080297 0.001857 -0.001086 0.003489 df C 6.442991 16.894249 5.010329 -0.000126 0.000074 0.000213 df C 13.977699 9.137034 3.816051 0.000033 -0.000009 -0.000084 df C 9.701992 16.091927 21.855404 0.000130 -0.000028 0.000628 df C 13.007205 6.189648 19.408573 0.000075 0.000086 -0.000157 df C 4.536087 21.518762 18.567602 -0.000002 0.000125 0.000069 df C 6.361621 26.788969 7.919406 0.000216 -0.000534 0.000008 df C 13.903519 17.924563 3.601836 -0.000086 -0.000094 0.000433 df C 15.911223 24.322002 22.685274 -0.000368 -0.001696 -0.001394 df C 10.816862 29.475664 19.940382 0.000121 -0.000091 -0.000638 df C 21.473279 29.141603 21.995640 0.000089 -0.000053 -0.000608 df C 23.200468 30.172142 5.219546 0.000106 0.000109 0.000050 df C 12.971105 28.444592 4.404976 -0.000022 -0.000107 -0.000051 df C 21.245211 23.441964 3.840564 -0.000426 -0.000120 -0.000086 df C 29.443801 29.657763 8.730497 0.000062 -0.000006 0.000222 df C 28.228497 29.834364 18.956275 -0.000306 0.000235 -0.000113 df C 24.746887 19.114137 23.522953 -0.000200 -0.000629 -0.000242 df C 31.654766 20.168718 20.812615 -0.000527 -0.000266 -0.000239 df C 25.474872 11.201623 22.393139 -0.001388 -0.000316 -0.000230 df C 27.134066 8.886509 5.749393 -0.000094 0.000089 -0.000013 df C 30.934452 19.163669 5.508251 -0.000066 0.000229 0.000285 df C 22.771181 14.534904 3.947455 0.000371 -0.000161 -0.000020 df C 18.012476 3.846994 8.203985 0.000021 0.000142 0.000059 df C 23.365629 4.960165 18.914544 -0.000179 -0.000064 -0.000477 df C 19.184004 14.950551 23.272255 0.000165 -0.000165 0.000201 df H 5.364686 15.520285 3.891154 0.000128 -0.000035 -0.000095 df H 8.203236 17.379463 4.038855 -0.000010 0.000006 -0.000034 df H 5.318814 18.610570 5.308680 -0.000005 -0.000047 0.000018 df H 12.560084 8.532444 2.427422 0.000001 0.000009 -0.000002 df H 15.660930 7.931089 3.691772 0.000020 0.000047 0.000012 df H 14.519566 11.105256 3.476454 -0.000003 0.000014 0.000022 df H 11.763157 15.930540 21.758930 -0.000011 -0.000045 -0.000052 df H 8.941607 14.755383 23.246837 -0.000040 -0.000008 -0.000115 df H 9.169149 18.033061 22.359011 -0.000007 -0.000053 -0.000052 df H 14.388716 4.706388 18.975777 -0.000005 -0.000013 -0.000009 df H 11.272400 5.343529 20.169472 0.000013 -0.000046 0.000059 df H 13.817205 7.514119 20.776003 -0.000069 -0.000024 0.000023 df H 4.372892 21.659315 20.630254 -0.000018 0.000095 0.000049 df H 5.078436 19.595582 18.025294 -0.000047 0.000033 0.000005 df H 2.731980 22.036540 17.685758 -0.000086 0.000075 0.000096 df H 4.603636 27.446983 8.801717 -0.000069 0.000019 -0.000117 df H 6.190759 26.923096 5.856572 -0.000182 -0.000003 -0.000045 df H 7.961426 27.921672 8.588188 -0.000027 0.000024 -0.000006 df H 13.284607 16.702757 5.156220 -0.000041 0.000014 0.000009 df H 15.718051 17.244247 2.863251 0.000010 0.000003 -0.000133 df H 12.490497 17.942667 2.082999 -0.000010 -0.000036 -0.000059 df H 16.022652 25.799340 21.229952 -0.000267 0.000183 0.000127 df H 17.825766 23.818361 23.309038 0.000130 0.000121 0.000260 df H 14.793755 24.991176 24.301358 0.000078 0.000351 0.000068 df H 11.661066 28.086938 21.221604 0.000093 0.000004 0.000117 df H 8.843211 28.957913 19.574067 0.000025 -0.000054 0.000089 df H 10.912527 31.372169 20.775425 -0.000052 0.000040 0.000011 df H 20.611395 30.630458 23.154574 0.000038 0.000045 0.000082 df H 23.499973 29.003927 22.411195 -0.000009 -0.000004 0.000094 df H 20.576152 27.321354 22.387378 -0.000107 0.000003 0.000114 df H 22.784824 31.952753 4.240414 -0.000126 -0.000063 -0.000052 df H 22.257192 28.604653 4.260633 0.000010 -0.000095 -0.000018 df H 25.244186 29.835491 5.240714 -0.000041 -0.000006 0.000007 df H 11.044577 27.717406 4.164468 -0.000049 0.000027 0.000071 df H 14.327215 26.988901 3.836850 0.000028 0.000017 0.000005 df H 13.235176 30.153167 3.258587 0.000029 -0.000019 -0.000025 df H 22.032830 24.678692 2.373804 0.000034 0.000017 -0.000017 df H 20.335223 24.554575 5.331690 0.000156 0.000060 -0.000034 df H 19.855317 22.153377 3.001580 0.000112 -0.000044 -0.000012 df H 29.633841 29.837016 6.673004 0.000011 0.000016 -0.000047 df H 30.979853 30.697018 9.658073 0.000073 -0.000001 -0.000071 df H 27.611518 30.390522 9.358221 -0.000019 -0.000046 -0.000117 df H 26.437536 30.355953 18.058337 0.000013 -0.000041 -0.000041 df H 29.770865 31.013836 18.227875 0.000018 -0.000024 0.000098 df H 28.100502 30.063977 21.013178 0.000024 -0.000013 0.000019 df H 23.488985 17.892771 24.628568 0.000004 0.000219 0.000215 df H 25.911687 20.231375 24.825033 -0.000051 0.000063 0.000134 df H 25.948863 17.968530 22.279161 0.000134 0.000307 0.000040 df H 32.289497 22.110766 20.460109 0.000166 0.000056 0.000091 df H 33.170006 19.083481 21.722455 0.000074 0.000015 0.000068 df H 29.982522 20.206437 22.028400 0.000067 -0.000119 0.000090 df H 24.059690 9.698693 22.586298 0.000335 -0.000088 0.000041 df H 24.602223 13.035519 22.773768 0.000589 0.000253 0.000205 df H 27.039213 10.882559 23.718790 0.000116 0.000083 0.000115 df H 26.077212 7.106438 5.858359 0.000079 -0.000033 0.000030 df H 28.946429 8.579932 4.790180 0.000012 -0.000068 0.000005 df H 26.014881 10.295757 4.733071 -0.000040 -0.000035 0.000010 df H 31.307380 21.203227 5.490277 0.000021 -0.000038 0.000021 df H 29.066868 18.790754 4.697359 0.000042 -0.000154 -0.000076 df H 32.395924 18.166410 4.424600 -0.000009 -0.000039 -0.000020 df H 23.987598 14.631224 5.621899 -0.000110 0.000155 0.000028 df H 22.546743 16.437406 3.155121 -0.000053 0.000030 -0.000040 df H 23.585773 13.270449 2.519547 -0.000063 0.000052 -0.000010 df H 16.255980 4.811767 8.722393 0.000043 -0.000003 -0.000072 df H 18.126138 2.009418 9.159272 -0.000025 -0.000021 -0.000002 df H 18.100230 3.572112 6.150288 0.000109 -0.000081 0.000010 df H 24.720326 6.396694 18.294245 -0.000002 0.000115 0.000159 df H 23.839814 3.123774 18.076508 -0.000026 -0.000005 0.000067 df H 23.376796 4.806860 20.982999 0.000154 -0.000009 0.000038 df H 21.009642 15.171002 22.331554 -0.000072 0.000091 -0.000063 df H 19.384295 13.844974 25.015503 0.000066 -0.000060 -0.000033 df H 18.389168 16.823677 23.682026 -0.000044 0.000013 -0.000002 df binding energy -20.8354514Ha -566.96172eV -13074.704kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1652522Ha Electrostatic = 5.0849500Ha Exchange-correlation = 7.3478935Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4089651Ha ===================== Total DFT-D energy = -18979.0178614Ha Total Energy Binding E Time Iter Ef -18979.017861Ha -20.8354514Ha 92.2m 15 Df binding energy extrapolated to T=0K -20.8354514 Ha -566.96172 eV Evaluating last optimization step: Predicted energy change = -0.000151 Ha Actual energy change = -0.000215 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.694704 11.043921 9.159050 2 S 7.662749 11.339594 11.348337 3 Au 8.915267 11.013874 4.528318 4 S 7.603435 11.216329 2.471034 5 Au 9.625901 12.755222 6.876026 6 Au 11.604580 13.956773 8.517851 7 Au 7.353532 13.497106 5.358544 8 Au 7.640126 8.155212 6.664023 9 Au 5.618649 9.284853 8.274582 10 Au 8.111772 5.774511 5.234821 11 Au 12.327813 11.770198 7.037961 12 Au 14.144841 10.469385 8.604515 13 Au 11.823823 14.024803 5.642097 14 Au 14.529123 10.361102 5.798006 15 Au 7.157314 11.052466 6.750468 16 S 4.358892 8.128204 9.943064 17 S 16.485577 9.578417 4.659763 18 Au 12.561847 8.710139 7.006057 19 Au 11.369035 10.188483 9.362133 20 S 12.038816 11.260917 11.474483 21 Au 11.696323 10.319296 4.686570 22 S 12.613789 11.385293 2.698402 23 Au 12.393513 6.376315 8.606898 24 S 11.703167 16.139989 4.500622 25 S 11.184707 15.898326 9.875292 26 Au 10.338461 6.776505 6.798692 27 S 14.163680 5.851416 10.145548 28 Au 12.745752 6.220366 5.735177 29 S 14.710598 5.224041 4.767088 30 S 16.402486 9.912178 9.379716 31 Au 8.195692 5.662255 8.038776 32 S 6.453088 4.105845 8.688960 33 S 6.671669 4.609002 3.692897 34 S 7.065039 15.524088 4.097524 35 Au 9.315163 8.229004 9.104281 36 S 8.967844 7.062218 11.204877 37 Au 9.695850 8.297769 4.497013 38 S 10.377791 7.062876 2.507860 39 Au 7.178401 13.418727 8.186416 40 Au 5.467999 9.427792 5.431908 41 S 3.721304 8.210036 4.306437 42 S 6.587085 15.649228 8.932899 43 Au 5.411153 6.122703 9.314271 44 Au 5.219894 6.441075 3.962514 45 Au 8.878006 15.730281 9.440554 46 Au 9.383438 15.815347 4.330292 47 Au 15.258133 7.904353 9.824607 48 Au 15.549670 7.420116 4.653293 49 Au 10.693327 5.119949 3.813633 50 S 11.006732 3.011444 4.833768 51 Au 10.781129 3.281820 7.153868 52 Au 10.072313 5.173491 10.303843 53 S 10.656260 3.034519 9.487763 54 Au 13.992865 12.778146 4.009213 55 S 15.779236 13.920036 5.044825 56 Au 15.383199 13.884303 7.354808 57 Au 13.596148 12.704040 10.449695 58 S 15.381765 14.039788 9.694541 59 Au 5.631818 11.780785 3.641898 60 S 3.570361 12.403289 4.618351 61 Au 3.837095 12.399286 6.959297 62 Au 5.692242 11.965353 10.248230 63 S 3.646277 12.620181 9.290387 64 Au 9.966660 9.854406 6.921795 65 C 3.409484 8.940051 2.651352 66 C 7.396680 4.835110 2.019367 67 C 5.134073 8.515481 11.565382 68 C 6.883116 3.275421 10.270574 69 C 2.400394 11.387239 9.825552 70 C 3.366425 14.176112 4.190769 71 C 7.357425 9.485270 1.906009 72 C 8.419857 12.870649 12.004530 73 C 5.724037 15.597850 10.551996 74 C 11.363170 15.421072 11.639591 75 C 12.277159 15.966410 2.762065 76 C 6.864013 15.052230 2.331013 77 C 11.242481 12.404953 2.032339 78 C 15.580989 15.694212 4.619980 79 C 14.937878 15.787665 10.031228 80 C 13.095489 10.114766 12.447810 81 C 16.750981 10.672826 11.013561 82 C 13.480722 5.927643 11.849939 83 C 14.358729 4.702538 3.042448 84 C 16.369807 10.140977 2.914841 85 C 12.049990 7.691540 2.088903 86 C 9.531792 2.035741 4.341362 87 C 12.364558 2.624806 10.009146 88 C 10.151738 7.911491 12.315147 89 H 2.838869 8.212981 2.059110 90 H 4.340965 9.196816 2.137270 91 H 2.814595 9.848290 2.809233 92 H 6.646510 4.515175 1.284536 93 H 8.287407 4.196951 1.953602 94 H 7.683423 5.876649 1.839660 95 H 6.224795 8.430079 11.514330 96 H 4.731695 7.808212 12.301696 97 H 4.852105 9.542685 11.831879 98 H 7.614181 2.490514 10.041549 99 H 5.965097 2.827674 10.673225 100 H 7.311750 3.976300 10.994187 101 H 2.314035 11.461616 10.917060 102 H 2.687392 10.369535 9.538575 103 H 1.445702 11.661235 9.358900 104 H 2.436139 14.524318 4.657668 105 H 3.276009 14.247089 3.099164 106 H 4.213005 14.775513 4.544673 107 H 7.029911 8.838718 2.728554 108 H 8.317634 9.125263 1.515167 109 H 6.609686 9.494851 1.102275 110 H 8.478822 13.652423 11.234407 111 H 9.432989 12.604134 12.334612 112 H 7.828518 13.224761 12.859725 113 H 6.170770 14.862967 11.229989 114 H 4.679626 15.323868 10.358150 115 H 5.774660 16.601437 10.993881 116 H 10.907080 16.208940 12.252873 117 H 12.435650 15.348217 11.859493 118 H 10.888431 14.457838 11.846890 119 H 12.057209 16.908668 2.243931 120 H 11.777999 15.136930 2.254630 121 H 13.358648 15.788262 2.773267 122 H 5.844539 14.667420 2.203742 123 H 7.581636 14.281911 2.030374 124 H 7.003753 15.956369 1.724370 125 H 11.659272 13.059401 1.256163 126 H 10.760937 12.993721 2.821409 127 H 10.506981 11.723062 1.588367 128 H 15.681553 15.789069 3.531201 129 H 16.393832 16.244162 5.110832 130 H 14.611386 16.081972 4.952157 131 H 13.990141 16.063679 9.556060 132 H 15.754063 16.411815 9.645776 133 H 14.870145 15.909171 11.119695 134 H 12.429835 9.468446 13.032877 135 H 13.711874 10.705982 13.136842 136 H 13.731547 9.508537 11.789625 137 H 17.086866 11.700513 10.827023 138 H 17.552811 10.098543 11.495028 139 H 15.866067 10.692786 11.656927 140 H 12.731839 5.132327 11.952154 141 H 13.018936 6.898099 12.051359 142 H 14.308535 5.758802 12.551443 143 H 13.799466 3.760565 3.100110 144 H 15.317791 4.540304 2.534854 145 H 13.766482 5.448280 2.504634 146 H 16.567152 11.220264 2.905330 147 H 15.381524 9.943639 2.485735 148 H 17.143185 9.613250 2.341397 149 H 12.693690 7.742510 2.974981 150 H 11.931222 8.698301 1.669618 151 H 12.481054 7.022419 1.333287 152 H 8.602294 2.546278 4.615692 153 H 9.591939 1.063338 4.846878 154 H 9.578229 1.890280 3.254592 155 H 13.081433 3.384985 9.680898 156 H 12.615486 1.653030 9.565676 157 H 12.370467 2.543681 11.103725 158 H 11.117824 8.028148 11.817350 159 H 10.257727 7.326445 13.237634 160 H 9.731128 8.902706 12.531988 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000133 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.145698 Norm of Displacement of Cartesian Coordinates: 0.236656 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 209 -18979.0178614 -0.0002151 0.001079 0.037299 Step 209 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.215141E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.107930E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.372993E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608643Ha -20.4262325Ha 1.49E-02 92.3m 1 Ef -18978.601851Ha -20.4194405Ha 1.16E-02 92.3m 2 Ef -18978.609928Ha -20.4275176Ha 2.59E-03 92.3m 3 Ef -18978.609159Ha -20.4267486Ha 1.24E-03 92.4m 4 Ef -18978.609051Ha -20.4266412Ha 8.69E-04 92.4m 5 Ef -18978.609006Ha -20.4265960Ha 5.77E-04 92.4m 6 Ef -18978.609001Ha -20.4265907Ha 9.23E-05 92.4m 7 Ef -18978.609020Ha -20.4266101Ha 4.19E-05 92.4m 8 Ef -18978.609026Ha -20.4266162Ha 2.10E-05 92.5m 9 Ef -18978.609028Ha -20.4266181Ha 1.20E-05 92.5m 10 Ef -18978.609029Ha -20.4266188Ha 6.19E-06 92.5m 11 Ef -18978.609029Ha -20.4266189Ha 2.65E-06 92.5m 12 Ef -18978.609029Ha -20.4266189Ha 1.40E-06 92.5m 13 Ef -18978.609029Ha -20.4266190Ha 8.37E-07 92.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16878Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.12016Ha -3.270eV 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 16.454308 20.882485 17.304911 -0.000848 0.000543 -0.000817 df S 14.482717 21.421691 21.434838 -0.001856 -0.001299 -0.000024 df Au 16.855530 20.808975 8.558698 -0.000444 -0.000100 0.000357 df S 14.373282 21.207589 4.674280 0.000513 -0.000025 -0.000534 df Au 18.198117 24.093826 12.998193 -0.000940 0.001025 -0.000284 df Au 21.936434 26.369231 16.101163 0.000400 0.000851 0.001438 df Au 13.904029 25.498083 10.134552 -0.000767 0.002619 -0.000504 df Au 14.436871 15.405866 12.592468 -0.000690 -0.000488 0.000374 df Au 10.614034 17.536707 15.634032 -0.003473 -0.003960 0.000480 df Au 15.337551 10.917348 9.883900 -0.004321 -0.003309 0.000168 df Au 23.307042 22.235345 13.296149 -0.000263 0.001466 -0.000607 df Au 26.739599 19.782489 16.256114 -0.006930 0.001734 -0.000784 df Au 22.348331 26.496412 10.665749 -0.000370 -0.003344 -0.000100 df Au 27.463882 19.576793 10.947830 0.006318 -0.001771 0.000270 df Au 13.517793 20.872278 12.758444 0.001851 0.001181 -0.002356 df S 8.244496 15.359017 18.803514 0.000227 0.000656 0.000031 df S 31.156481 18.092610 8.792142 -0.000029 -0.000080 0.000174 df Au 23.747879 16.457141 13.238059 0.000452 0.001557 -0.000902 df Au 21.502731 19.245496 17.695377 -0.001349 0.000294 0.000248 df S 22.769121 21.273747 21.686353 0.000569 -0.000166 0.000003 df Au 22.105291 19.495836 8.850791 0.000642 0.000341 0.000017 df S 23.828655 21.517692 5.095669 -0.000423 -0.000435 0.000623 df Au 23.419609 12.048090 16.268849 0.003231 -0.001988 0.002201 df S 22.120462 30.498494 8.513080 0.000059 -0.000002 0.000813 df S 21.129201 30.031460 18.669040 0.000182 0.000787 -0.000329 df Au 19.540084 12.810093 12.852726 -0.001782 -0.001476 -0.002120 df S 26.761169 11.060879 19.179621 0.002083 -0.000463 -0.000586 df Au 24.083887 11.753565 10.835829 -0.004671 0.002119 -0.000431 df S 27.795034 9.869772 9.004272 -0.000210 -0.000001 -0.000440 df S 31.002420 18.725008 17.724289 0.000958 0.000036 0.000389 df Au 15.490861 10.706683 15.186874 0.004961 0.003522 -0.000259 df S 12.195224 7.762065 16.411310 0.000004 -0.000655 0.000537 df S 12.611487 8.718826 6.973613 -0.000402 -0.000333 -0.000141 df S 13.349799 29.333404 7.763326 0.000151 -0.000133 0.000141 df Au 17.599019 15.557600 17.213402 0.002431 -0.002027 -0.000890 df S 16.932102 13.357019 21.183737 -0.001445 0.000855 0.000167 df Au 18.326810 15.675184 8.500505 -0.000073 -0.000761 -0.000497 df S 19.613186 13.341263 4.740682 0.000055 0.000415 0.000010 df Au 13.574372 25.351164 15.481171 -0.000244 -0.001258 0.000724 df Au 10.331910 17.808875 10.261368 0.004351 0.003414 0.000042 df S 7.028014 15.519957 8.130713 -0.000149 0.000163 -0.000002 df S 12.441805 29.577021 16.866964 0.000075 0.000188 0.000338 df Au 10.227264 11.568312 17.604889 -0.000319 0.000484 -0.000327 df Au 9.865164 12.180968 7.479904 0.000181 -0.000065 0.000096 df Au 16.772309 29.722290 17.837200 -0.000629 -0.000535 -0.000065 df Au 17.733218 29.885401 8.194636 -0.000092 0.000206 0.000123 df Au 28.835967 14.935839 18.567241 -0.000257 0.000295 -0.000304 df Au 29.384050 14.016336 8.784575 -0.000258 0.000315 0.000269 df Au 20.211430 9.670731 7.207211 -0.000362 0.000182 0.000189 df S 20.802789 5.693644 9.147564 0.000146 -0.000548 0.000002 df Au 20.369057 6.214768 13.529557 0.000116 0.000133 -0.000136 df Au 19.022367 9.786279 19.485146 0.000100 -0.000004 0.000157 df S 20.129352 5.746770 17.939283 0.000085 -0.000214 0.000197 df Au 26.445574 24.146998 7.565263 -0.000080 0.000009 -0.000184 df S 29.816550 26.313575 9.522491 -0.000038 0.000117 0.000055 df Au 29.069825 26.240055 13.888564 0.000069 -0.000075 -0.000092 df Au 25.699730 24.002765 19.739113 -0.000194 0.000603 0.000204 df S 29.070430 26.527346 18.309579 0.000148 -0.000429 -0.000094 df Au 10.647225 22.262913 6.888459 -0.000312 -0.000014 -0.000084 df S 6.748582 23.430983 8.726718 -0.000037 0.000146 -0.000229 df Au 7.249873 23.420922 13.148125 0.000372 0.000120 0.000049 df Au 10.761282 22.599231 19.347244 0.002601 0.002940 -0.000171 df S 6.885473 23.839485 17.552102 0.000120 -0.000982 0.000669 df Au 18.840022 18.612787 13.081284 0.001770 -0.001195 0.003440 df C 6.442784 16.900010 5.003132 -0.000127 0.000007 0.000292 df C 13.982745 9.141006 3.810760 0.000058 0.000016 -0.000083 df C 9.716535 16.083014 21.864800 0.000016 -0.000207 0.000322 df C 13.002773 6.180443 19.393684 0.000023 0.000099 -0.000197 df C 4.531865 21.505836 18.563411 -0.000367 -0.000104 0.000255 df C 6.365646 26.783666 7.925321 0.000087 -0.000578 0.000058 df C 13.918468 17.941908 3.584287 -0.000124 -0.000185 0.000177 df C 15.889199 24.334851 22.678278 0.000140 -0.000667 -0.000761 df C 10.814753 29.473150 19.931149 0.000149 -0.000200 -0.000379 df C 21.464342 29.121841 22.001896 0.000135 -0.000044 -0.000449 df C 23.198355 30.177110 5.224476 0.000099 0.000023 -0.000034 df C 12.961876 28.455692 4.421933 -0.000029 -0.000083 -0.000160 df C 21.240391 23.457297 3.852107 -0.000212 -0.000169 -0.000080 df C 29.438130 29.664962 8.719000 0.000169 -0.000057 0.000115 df C 28.232599 29.830987 18.946424 -0.000268 0.000206 -0.000049 df C 24.776114 19.107237 23.513654 -0.000243 -0.000411 -0.000184 df C 31.666208 20.172227 20.805242 -0.000433 -0.000206 -0.000254 df C 25.469389 11.215363 22.400122 -0.000852 -0.000305 0.000171 df C 27.133112 8.880305 5.747188 0.000023 0.000197 0.000248 df C 30.924641 19.155432 5.493726 -0.000027 0.000206 0.000008 df C 22.772987 14.530012 3.951148 0.000214 -0.000132 0.000015 df C 18.017035 3.845296 8.221661 0.000098 0.000150 0.000120 df C 23.351911 4.966983 18.937190 -0.000252 -0.000138 -0.000381 df C 19.160693 14.960406 23.291288 0.000102 -0.000241 0.000108 df H 5.358864 15.529222 3.885494 0.000085 -0.000016 -0.000079 df H 8.204897 17.378303 4.031526 0.000022 0.000022 -0.000003 df H 5.324335 18.620361 5.299595 -0.000023 -0.000094 -0.000017 df H 12.563767 8.539837 2.422029 0.000005 0.000027 -0.000023 df H 15.662221 7.929579 3.687622 0.000017 0.000028 0.000015 df H 14.530613 11.107341 3.469927 0.000014 0.000013 0.000001 df H 11.777142 15.915816 21.765777 -0.000009 -0.000039 -0.000045 df H 8.954058 14.745871 23.254567 -0.000089 -0.000019 -0.000145 df H 9.189910 18.024509 22.374373 -0.000003 -0.000009 0.000011 df H 14.378238 4.692934 18.955938 -0.000031 -0.000022 -0.000004 df H 11.264313 5.338540 20.150681 0.000002 -0.000018 -0.000020 df H 13.818322 7.496947 20.765591 -0.000045 -0.000020 0.000002 df H 4.373714 21.641414 20.626623 0.000065 0.000048 0.000044 df H 5.073551 19.584350 18.015138 -0.000047 0.000072 0.000010 df H 2.727938 22.027931 17.683989 -0.000021 0.000125 0.000003 df H 4.606194 27.441610 8.804649 -0.000029 0.000074 -0.000075 df H 6.202916 26.923534 5.862092 -0.000064 0.000040 -0.000090 df H 7.964352 27.913961 8.601044 -0.000023 0.000053 -0.000034 df H 13.302502 16.708763 5.130779 0.000000 0.000038 0.000038 df H 15.735998 17.272134 2.843734 0.000024 0.000017 -0.000103 df H 12.506677 17.965265 2.064692 0.000027 -0.000030 -0.000018 df H 15.995560 25.807457 21.217754 -0.000203 0.000200 0.000082 df H 17.805029 23.847475 23.307917 0.000060 0.000232 -0.000017 df H 14.756456 24.998288 24.285746 -0.000102 0.000382 -0.000047 df H 11.661494 28.080756 21.206179 0.000058 0.000053 0.000079 df H 8.840810 28.954783 19.566772 0.000011 -0.000102 0.000095 df H 10.911207 31.366600 20.773337 -0.000036 0.000046 0.000120 df H 20.591384 30.601382 23.164338 0.000006 0.000020 0.000093 df H 23.491211 28.993246 22.420515 0.000030 -0.000040 0.000099 df H 20.575649 27.295540 22.383876 -0.000112 0.000036 0.000054 df H 22.790699 31.964110 4.253767 -0.000068 -0.000024 -0.000019 df H 22.245967 28.618071 4.261169 -0.000006 -0.000116 -0.000011 df H 25.240551 29.831756 5.240786 -0.000076 0.000053 -0.000006 df H 11.035897 27.726483 4.183393 -0.000046 0.000003 0.000070 df H 14.318241 27.004471 3.843368 -0.000003 0.000018 0.000013 df H 13.219913 30.170561 3.283698 0.000043 -0.000016 0.000009 df H 22.025933 24.695485 2.385488 -0.000027 0.000052 -0.000022 df H 20.339387 24.569380 5.349317 0.000124 0.000101 -0.000025 df H 19.841313 22.177252 3.015375 0.000077 0.000007 0.000062 df H 29.626784 29.843844 6.661426 -0.000015 -0.000013 -0.000043 df H 30.972963 30.705942 9.646461 0.000010 -0.000004 -0.000034 df H 27.605727 30.396506 9.348014 -0.000006 -0.000026 -0.000081 df H 26.439454 30.351600 18.052092 0.000002 -0.000012 -0.000063 df H 29.772526 31.010377 18.212373 0.000029 0.000007 0.000047 df H 28.109027 30.063013 21.003280 0.000022 0.000023 -0.000002 df H 23.523799 17.882430 24.622218 0.000008 0.000107 0.000130 df H 25.948687 20.221816 24.811042 0.000069 0.000053 0.000074 df H 25.971937 17.962187 22.262914 0.000161 0.000226 0.000046 df H 32.305270 22.110955 20.443891 0.000107 0.000023 0.000079 df H 33.178727 19.086297 21.718332 0.000028 0.000007 0.000019 df H 29.994186 20.219588 22.020619 0.000093 -0.000108 0.000004 df H 24.057317 9.709645 22.597985 0.000209 -0.000088 0.000031 df H 24.588315 13.047697 22.768212 0.000442 0.000251 0.000084 df H 27.032489 10.906565 23.728432 -0.000070 0.000037 -0.000030 df H 26.076993 7.099476 5.856013 0.000030 -0.000089 -0.000021 df H 28.946215 8.573590 4.789279 0.000011 -0.000067 -0.000020 df H 26.013976 10.287051 4.727114 -0.000045 -0.000054 -0.000024 df H 31.296842 21.195065 5.474726 -0.000021 -0.000047 0.000027 df H 29.052755 18.783293 4.692504 -0.000007 -0.000097 -0.000027 df H 32.381370 18.158238 4.403935 -0.000004 -0.000005 0.000017 df H 23.991287 14.618807 5.624751 -0.000060 0.000093 0.000011 df H 22.550594 16.435563 3.165780 -0.000036 0.000048 -0.000015 df H 23.586561 13.269601 2.519055 -0.000037 0.000053 0.000035 df H 16.259918 4.811539 8.735061 0.000047 -0.000011 -0.000122 df H 18.130471 2.011381 9.184165 -0.000029 -0.000035 0.000045 df H 18.104446 3.563005 6.168893 0.000052 -0.000075 -0.000008 df H 24.713007 6.400038 18.321515 0.000081 0.000162 0.000079 df H 23.826146 3.129146 18.102458 0.000000 0.000026 0.000080 df H 23.350773 4.814670 21.005662 0.000048 -0.000023 0.000033 df H 20.992697 15.177689 22.362070 -0.000034 0.000097 0.000001 df H 19.349040 13.855026 25.035696 0.000039 -0.000053 -0.000074 df H 18.366856 16.835036 23.696741 -0.000077 0.000046 0.000043 df binding energy -20.8356419Ha -566.96690eV -13074.824kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1543172Ha Electrostatic = 5.0739588Ha Exchange-correlation = 7.3478170Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4090228Ha ===================== Total DFT-D energy = -18979.0180519Ha Total Energy Binding E Time Iter Ef -18979.018052Ha -20.8356419Ha 92.7m 15 Df binding energy extrapolated to T=0K -20.8356419 Ha -566.96690 eV Evaluating last optimization step: Predicted energy change = -0.000133 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 8.707245 11.050535 9.157365 2 S 7.663924 11.335871 11.342828 3 Au 8.919562 11.011635 4.529068 4 S 7.606013 11.222573 2.473523 5 Au 9.630029 12.749904 6.878347 6 Au 11.608261 13.953996 8.520368 7 Au 7.357695 13.493005 5.362974 8 Au 7.639663 8.152433 6.663647 9 Au 5.616705 9.280025 8.273174 10 Au 8.116282 5.777212 5.230335 11 Au 12.333555 11.766438 7.036019 12 Au 14.149986 10.468442 8.602365 13 Au 11.826227 14.021297 5.644071 14 Au 14.533260 10.359593 5.793342 15 Au 7.153308 11.045134 6.751478 16 S 4.362800 8.127642 9.950391 17 S 16.487300 9.574197 4.652601 18 Au 12.566837 8.708744 7.005279 19 Au 11.378755 10.184278 9.363990 20 S 12.048900 11.257582 11.475924 21 Au 11.697616 10.316752 4.683637 22 S 12.609581 11.386672 2.696512 23 Au 12.393123 6.375575 8.609104 24 S 11.705644 16.139108 4.504928 25 S 11.181092 15.891964 9.879231 26 Au 10.340167 6.778809 6.801370 27 S 14.161401 5.853165 10.149418 28 Au 12.744644 6.219719 5.734074 29 S 14.708498 5.222858 4.764855 30 S 16.405774 9.908847 9.379290 31 Au 8.197410 5.665733 8.036548 32 S 6.453435 4.107508 8.684491 33 S 6.673712 4.613804 3.690277 34 S 7.064409 15.522569 4.108175 35 Au 9.313000 8.232727 9.108940 36 S 8.960083 7.068230 11.209951 37 Au 9.698130 8.294950 4.498274 38 S 10.378851 7.059893 2.508661 39 Au 7.183248 13.415258 8.192283 40 Au 5.467412 9.424051 5.430082 41 S 3.719065 8.212807 4.302588 42 S 6.583920 15.651485 8.925613 43 Au 5.412035 6.121687 9.316106 44 Au 5.220420 6.445891 3.958195 45 Au 8.875524 15.728358 9.439040 46 Au 9.384015 15.814673 4.336414 47 Au 15.259336 7.903706 9.825361 48 Au 15.549370 7.417125 4.648597 49 Au 10.695428 5.117531 3.813892 50 S 11.008362 3.012947 4.840682 51 Au 10.778841 3.288714 7.159533 52 Au 10.066203 5.178676 10.311095 53 S 10.651995 3.041060 9.493059 54 Au 13.994395 12.778041 4.003365 55 S 15.778239 13.924544 5.039085 56 Au 15.383089 13.885639 7.349512 57 Au 13.599712 12.701716 10.445489 58 S 15.383409 14.037667 9.689012 59 Au 5.634269 11.781026 3.645216 60 S 3.571196 12.399142 4.617980 61 Au 3.836467 12.393818 6.957688 62 Au 5.694625 11.958998 10.238121 63 S 3.643635 12.615312 9.288172 64 Au 9.969710 9.849463 6.922317 65 C 3.409374 8.943100 2.647544 66 C 7.399350 4.837212 2.016567 67 C 5.141769 8.510765 11.570354 68 C 6.880771 3.270549 10.262696 69 C 2.398160 11.380399 9.823334 70 C 3.368555 14.173306 4.193899 71 C 7.365336 9.494449 1.896723 72 C 8.408202 12.877448 12.000828 73 C 5.722921 15.596519 10.547110 74 C 11.358441 15.410615 11.642902 75 C 12.276041 15.969039 2.764674 76 C 6.859129 15.058104 2.339986 77 C 11.239931 12.413067 2.038447 78 C 15.577988 15.698022 4.613896 79 C 14.940048 15.785879 10.026016 80 C 13.110955 10.111114 12.442890 81 C 16.757036 10.674683 11.009660 82 C 13.477820 5.934915 11.853634 83 C 14.358224 4.699255 3.041281 84 C 16.364615 10.136618 2.907154 85 C 12.050946 7.688951 2.090858 86 C 9.534204 2.034843 4.350716 87 C 12.357299 2.628414 10.021130 88 C 10.139402 7.916706 12.325219 89 H 2.835788 8.217710 2.056115 90 H 4.341844 9.196202 2.133391 91 H 2.817517 9.853471 2.804425 92 H 6.648459 4.519087 1.281683 93 H 8.288091 4.196153 1.951406 94 H 7.689269 5.877751 1.836206 95 H 6.232195 8.422287 11.517953 96 H 4.738283 7.803179 12.305787 97 H 4.863091 9.538159 11.840009 98 H 7.608636 2.483394 10.031050 99 H 5.960818 2.825034 10.663281 100 H 7.312341 3.967213 10.988678 101 H 2.314470 11.452143 10.915139 102 H 2.684808 10.363592 9.533201 103 H 1.443563 11.656679 9.357964 104 H 2.437493 14.521474 4.659219 105 H 3.282442 14.247320 3.102085 106 H 4.214553 14.771432 4.551476 107 H 7.039381 8.841897 2.715091 108 H 8.327131 9.140020 1.504839 109 H 6.618249 9.506809 1.092588 110 H 8.464486 13.656718 11.227952 111 H 9.422016 12.619540 12.334018 112 H 7.808780 13.228524 12.851463 113 H 6.170997 14.859696 11.221827 114 H 4.678355 15.322211 10.354290 115 H 5.773962 16.598490 10.992777 116 H 10.896491 16.193554 12.258040 117 H 12.431014 15.342565 11.864425 118 H 10.888165 14.444177 11.845037 119 H 12.060319 16.914678 2.250996 120 H 11.772059 15.144031 2.254914 121 H 13.356725 15.786285 2.773304 122 H 5.839945 14.672223 2.213756 123 H 7.576887 14.290151 2.033823 124 H 6.995677 15.965573 1.737658 125 H 11.655622 13.068288 1.262346 126 H 10.763140 13.001556 2.830737 127 H 10.499570 11.735696 1.595668 128 H 15.677819 15.792682 3.525075 129 H 16.390186 16.248885 5.104687 130 H 14.608321 16.085139 4.946756 131 H 13.991156 16.061375 9.552756 132 H 15.754942 16.409985 9.637573 133 H 14.874657 15.908661 11.114457 134 H 12.448258 9.462975 13.029517 135 H 13.731454 10.700924 13.129438 136 H 13.743757 9.505180 11.781027 137 H 17.095212 11.700614 10.818441 138 H 17.557426 10.100033 11.492846 139 H 15.872239 10.699745 11.652810 140 H 12.730584 5.138123 11.958339 141 H 13.011576 6.904544 12.048419 142 H 14.304977 5.771505 12.556546 143 H 13.799351 3.756881 3.098869 144 H 15.317677 4.536948 2.534377 145 H 13.766003 5.443673 2.501481 146 H 16.561575 11.215946 2.897100 147 H 15.374056 9.939691 2.483166 148 H 17.135483 9.608926 2.330462 149 H 12.695642 7.735939 2.976490 150 H 11.933261 8.697326 1.675258 151 H 12.481471 7.021971 1.333026 152 H 8.604378 2.546157 4.622395 153 H 9.594232 1.064377 4.860051 154 H 9.580460 1.885461 3.264438 155 H 13.077560 3.386754 9.695328 156 H 12.608254 1.655873 9.579408 157 H 12.356697 2.547814 11.115718 158 H 11.108857 8.031687 11.833498 159 H 10.239071 7.331764 13.248320 160 H 9.719322 8.908718 12.539775 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000126 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.145204 Norm of Displacement of Cartesian Coordinates: 0.220429 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 210 -18979.0180519 -0.0001905 0.001043 0.033911 Step 210 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.190480E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.104292E-02 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.339114E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608794Ha -20.4263839Ha 1.49E-02 92.7m 1 Ef -18978.601928Ha -20.4195182Ha 1.16E-02 92.8m 2 Ef -18978.610009Ha -20.4275990Ha 2.58E-03 92.8m 3 Ef -18978.609242Ha -20.4268319Ha 1.24E-03 92.8m 4 Ef -18978.609134Ha -20.4267243Ha 8.71E-04 92.8m 5 Ef -18978.609089Ha -20.4266787Ha 5.81E-04 92.8m 6 Ef -18978.609082Ha -20.4266719Ha 9.25E-05 92.9m 7 Ef -18978.609101Ha -20.4266909Ha 4.32E-05 92.9m 8 Ef -18978.609108Ha -20.4266981Ha 2.20E-05 92.9m 9 Ef -18978.609110Ha -20.4267000Ha 1.26E-05 92.9m 10 Ef -18978.609111Ha -20.4267007Ha 6.41E-06 92.9m 11 Ef -18978.609111Ha -20.4267006Ha 2.82E-06 93.0m 12 Ef -18978.609110Ha -20.4267004Ha 1.55E-06 93.0m 13 Ef -18978.609110Ha -20.4267004Ha 9.04E-07 93.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16879Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.12019Ha -3.270eV 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 16.478158 20.890680 17.307678 -0.000579 0.000610 -0.000703 df S 14.484800 21.424352 21.428108 -0.001726 -0.002478 -0.000141 df Au 16.861681 20.803900 8.564012 -0.000153 -0.000217 0.000120 df S 14.374553 21.217757 4.684914 0.000164 0.000031 -0.000429 df Au 18.205932 24.081890 13.005376 -0.001085 0.000937 -0.000214 df Au 21.944559 26.364383 16.105527 0.000419 0.001223 0.001867 df Au 13.911462 25.485485 10.148357 -0.000616 0.002572 -0.000429 df Au 14.436278 15.401408 12.595522 -0.000650 -0.000707 0.000247 df Au 10.607206 17.527309 15.633652 -0.003283 -0.003732 0.000202 df Au 15.346921 10.924993 9.877438 -0.004332 -0.003220 -0.000030 df Au 23.318288 22.226783 13.293894 0.000024 0.001187 -0.000712 df Au 26.752141 19.780639 16.251770 -0.007028 0.001746 -0.000734 df Au 22.352462 26.487473 10.666769 -0.000324 -0.003492 -0.000046 df Au 27.472716 19.570878 10.942104 0.006300 -0.001742 0.000282 df Au 13.510333 20.858592 12.765454 0.001010 0.000523 -0.002628 df S 8.243781 15.350730 18.812428 0.000274 0.000743 0.000495 df S 31.160741 18.080347 8.780349 0.000081 -0.000224 0.000337 df Au 23.757638 16.453285 13.238356 0.000488 0.001501 -0.000898 df Au 21.523468 19.234464 17.700876 -0.000876 0.000332 0.000525 df S 22.786812 21.266730 21.690200 0.000688 0.000054 -0.000094 df Au 22.107266 19.489872 8.847026 0.000484 0.000270 -0.000165 df S 23.825058 21.516630 5.092027 -0.000611 -0.000534 0.000525 df Au 23.418667 12.045654 16.275610 0.003378 -0.002157 0.002417 df S 22.120887 30.492318 8.513465 0.000390 0.000145 0.000738 df S 21.127562 30.021203 18.674724 0.000027 0.000622 -0.000497 df Au 19.543466 12.813991 12.860631 -0.001882 -0.001495 -0.002130 df S 26.755179 11.066928 19.188554 0.001710 -0.000262 -0.000728 df Au 24.081550 11.751205 10.836156 -0.004698 0.002197 -0.000446 df S 27.790061 9.864059 9.001459 -0.000209 0.000121 -0.000555 df S 31.009860 18.718126 17.721522 0.000647 -0.000127 0.000573 df Au 15.493465 10.712020 15.185365 0.005157 0.003852 -0.000425 df S 12.196926 7.762326 16.401535 -0.000069 -0.000578 0.000689 df S 12.619500 8.731091 6.968407 -0.000179 -0.000335 -0.000089 df S 13.343974 29.324119 7.786392 -0.000108 -0.000308 0.000193 df Au 17.596676 15.562411 17.225150 0.002230 -0.002063 -0.000740 df S 16.923526 13.367684 21.197364 -0.001341 0.000995 0.000310 df Au 18.330469 15.672074 8.506106 -0.000054 -0.000670 -0.000278 df S 19.612465 13.338692 4.743153 0.000075 0.000265 0.000153 df Au 13.584771 25.342561 15.494205 -0.000297 -0.001373 0.001007 df Au 10.331481 17.802052 10.260719 0.004476 0.003441 0.000168 df S 7.025623 15.525473 8.123914 -0.000079 0.000279 0.000077 df S 12.440386 29.579777 16.854415 -0.000106 0.000498 -0.000143 df Au 10.224585 11.560182 17.605470 -0.000308 0.000195 -0.000394 df Au 9.868361 12.191283 7.472843 0.000091 0.000107 0.000076 df Au 16.773712 29.722696 17.831086 -0.000201 -0.000393 -0.000051 df Au 17.730080 29.878984 8.203356 -0.000218 0.000187 0.000019 df Au 28.836622 14.936775 18.571854 -0.000277 0.000331 -0.000477 df Au 29.384014 14.006404 8.778012 -0.000300 0.000173 0.000238 df Au 20.213034 9.667593 7.204410 -0.000325 0.000175 0.000128 df S 20.803990 5.698671 9.155738 0.000170 -0.000263 0.000030 df Au 20.364667 6.226143 13.536172 -0.000026 0.000060 -0.000199 df Au 19.012110 9.794936 19.498152 0.000076 -0.000137 0.000194 df S 20.122268 5.759258 17.945273 0.000226 -0.000155 0.000055 df Au 26.450764 24.142569 7.557189 -0.000044 0.000047 -0.000301 df S 29.815509 26.316748 9.517643 -0.000040 0.000271 0.000090 df Au 29.068208 26.239649 13.884140 0.000022 -0.000055 0.000090 df Au 25.706728 23.997523 19.735613 -0.000267 0.000462 0.000146 df S 29.072427 26.524684 18.304159 -0.000018 -0.000567 -0.000103 df Au 10.648288 22.264385 6.898567 -0.000233 0.000156 0.000125 df S 6.743832 23.428924 8.721516 0.000075 -0.000153 -0.000118 df Au 7.237130 23.412191 13.140638 0.000440 0.000134 -0.000142 df Au 10.754512 22.591422 19.336401 0.002544 0.003069 -0.000408 df S 6.869862 23.824921 17.543648 -0.000411 -0.000946 0.000369 df Au 18.845903 18.602682 13.085073 0.001669 -0.001340 0.003294 df C 6.446854 16.906273 4.995450 -0.000050 -0.000084 0.000244 df C 13.988433 9.148311 3.804088 0.000079 0.000046 -0.000060 df C 9.725589 16.075917 21.865942 -0.000097 -0.000284 -0.000124 df C 12.999318 6.168614 19.378321 -0.000040 0.000080 -0.000171 df C 4.517621 21.488683 18.553771 -0.000588 -0.000261 0.000353 df C 6.366870 26.785147 7.925325 -0.000109 -0.000381 0.000050 df C 13.930434 17.957576 3.574077 -0.000113 -0.000231 -0.000120 df C 15.875064 24.350720 22.681535 0.000542 0.000629 0.000195 df C 10.814036 29.477590 19.922130 0.000101 -0.000213 0.000045 df C 21.457973 29.106502 22.008039 0.000160 0.000004 -0.000097 df C 23.192772 30.178431 5.222264 -0.000003 -0.000078 -0.000151 df C 12.947353 28.461927 4.442008 -0.000032 -0.000060 -0.000169 df C 21.241945 23.470371 3.862405 0.000123 -0.000117 -0.000031 df C 29.430766 29.666824 8.713706 0.000200 -0.000109 -0.000048 df C 28.233570 29.828041 18.940385 -0.000137 0.000112 0.000020 df C 24.803783 19.101958 23.508296 -0.000146 0.000011 -0.000052 df C 31.685510 20.182896 20.791657 -0.000158 -0.000100 -0.000156 df C 25.465004 11.230056 22.408814 0.000024 -0.000113 0.000495 df C 27.130345 8.875372 5.744407 0.000131 0.000203 0.000404 df C 30.918735 19.142713 5.480975 0.000018 0.000085 -0.000267 df C 22.772263 14.525287 3.953148 -0.000025 -0.000033 0.000065 df C 18.020564 3.845099 8.232034 0.000135 0.000085 0.000132 df C 23.340077 4.974756 18.955368 -0.000204 -0.000117 -0.000134 df C 19.147612 14.970999 23.308648 0.000016 -0.000228 -0.000008 df H 5.356766 15.539005 3.879575 0.000026 0.000001 -0.000035 df H 8.211420 17.376940 4.024664 0.000039 0.000064 0.000038 df H 5.334855 18.631299 5.289637 -0.000059 -0.000106 -0.000039 df H 12.566819 8.548802 2.417323 0.000008 0.000030 -0.000036 df H 15.664822 7.932547 3.680418 0.000004 0.000002 0.000010 df H 14.540311 11.113028 3.460680 0.000015 0.000007 -0.000018 df H 11.785924 15.907986 21.762035 -0.000009 -0.000039 -0.000014 df H 8.967707 14.740348 23.260095 -0.000097 -0.000030 -0.000104 df H 9.201623 18.017789 22.377529 0.000002 0.000016 0.000066 df H 14.371122 4.678938 18.936067 -0.000033 -0.000038 -0.000002 df H 11.257849 5.328679 20.130263 -0.000008 0.000001 -0.000089 df H 13.818077 7.478080 20.755191 -0.000010 -0.000013 -0.000011 df H 4.361327 21.622401 20.617080 0.000132 0.000054 0.000024 df H 5.059860 19.568381 18.002855 -0.000042 0.000147 0.000021 df H 2.714558 22.013400 17.674418 0.000052 0.000192 -0.000057 df H 4.605018 27.443493 8.799146 0.000015 0.000085 -0.000034 df H 6.215654 26.929191 5.861497 0.000085 0.000039 -0.000121 df H 7.964578 27.911586 8.609926 -0.000013 0.000066 -0.000074 df H 13.317175 16.713322 5.112719 0.000060 0.000040 0.000055 df H 15.751212 17.297673 2.833182 0.000022 0.000026 -0.000018 df H 12.520026 17.985382 2.053607 0.000041 -0.000023 0.000052 df H 15.983318 25.820115 21.218053 -0.000041 0.000137 -0.000032 df H 17.789907 23.868207 23.315473 -0.000018 0.000233 -0.000306 df H 14.729994 25.006107 24.282621 -0.000181 0.000256 -0.000174 df H 11.659899 28.082845 21.194640 0.000009 0.000079 0.000022 df H 8.839631 28.960857 19.557445 -0.000002 -0.000128 0.000070 df H 10.913082 31.370039 20.766102 -0.000029 0.000027 0.000154 df H 20.574984 30.578910 23.171590 -0.000024 -0.000018 0.000074 df H 23.484799 28.985745 22.429422 0.000036 -0.000086 0.000045 df H 20.576851 27.274961 22.381585 -0.000081 0.000055 -0.000015 df H 22.792480 31.971686 4.260262 -0.000003 0.000011 0.000030 df H 22.232612 28.627644 4.254144 0.000002 -0.000082 0.000019 df H 25.233802 29.825610 5.234614 -0.000058 0.000111 -0.000009 df H 11.022542 27.729440 4.204666 -0.000021 -0.000008 0.000045 df H 14.304799 27.016502 3.851754 -0.000035 0.000016 0.000008 df H 13.197580 30.183997 3.312994 0.000043 0.000008 0.000040 df H 22.027922 24.709881 2.397275 -0.000055 0.000044 -0.000026 df H 20.348460 24.580982 5.365459 0.000044 0.000108 -0.000006 df H 19.833601 22.200124 3.025819 -0.000010 0.000053 0.000113 df H 29.619099 29.845785 6.656274 -0.000019 -0.000049 -0.000013 df H 30.963355 30.710268 9.642029 -0.000044 -0.000014 0.000025 df H 27.597610 30.395746 9.343761 0.000020 0.000005 -0.000015 df H 26.437589 30.346001 18.049945 -0.000023 0.000016 -0.000069 df H 29.769544 31.008555 18.199698 0.000012 0.000034 -0.000020 df H 28.113829 30.063102 20.997061 -0.000030 0.000048 -0.000028 df H 23.556336 17.873222 24.618479 -0.000005 -0.000060 -0.000020 df H 25.982599 20.214580 24.801321 0.000131 0.000019 -0.000007 df H 25.993380 17.955779 22.251979 0.000107 0.000049 0.000048 df H 32.329773 22.116280 20.413561 0.000001 -0.000023 0.000024 df H 33.195194 19.097025 21.708888 -0.000030 -0.000005 -0.000027 df H 30.014961 20.246152 22.008305 0.000082 -0.000045 -0.000062 df H 24.056114 9.721056 22.610353 -0.000034 -0.000018 -0.000018 df H 24.570598 13.057865 22.765788 0.000114 0.000127 -0.000058 df H 27.027190 10.931382 23.739426 -0.000202 -0.000068 -0.000149 df H 26.072146 7.095502 5.850564 -0.000026 -0.000103 -0.000059 df H 28.944079 8.568228 4.787820 0.000009 -0.000028 -0.000040 df H 26.013596 10.283261 4.723092 -0.000041 -0.000053 -0.000041 df H 31.292132 21.182198 5.461092 -0.000064 -0.000025 0.000025 df H 29.042693 18.773760 4.688322 -0.000038 -0.000001 0.000035 df H 32.370492 18.144419 4.385860 0.000010 0.000042 0.000049 df H 23.994631 14.603679 5.624437 0.000010 -0.000007 -0.000017 df H 22.553852 16.434457 3.175926 -0.000005 0.000046 0.000008 df H 23.581909 13.268408 2.515509 0.000019 0.000025 0.000066 df H 16.262286 4.810731 8.742871 0.000032 -0.000001 -0.000144 df H 18.135816 2.013490 9.198679 -0.000023 -0.000020 0.000075 df H 18.107663 3.559113 6.179731 0.000002 -0.000059 -0.000024 df H 24.706795 6.404065 18.342928 0.000125 0.000128 -0.000033 df H 23.814088 3.135720 18.122988 0.000035 0.000048 0.000038 df H 23.327353 4.823405 21.023625 -0.000070 -0.000038 -0.000006 df H 20.984294 15.182344 22.387109 0.000004 0.000071 0.000047 df H 19.326629 13.868056 25.055410 0.000012 -0.000041 -0.000096 df H 18.356650 16.847913 23.708904 -0.000087 0.000033 0.000096 df binding energy -20.8358196Ha -566.97174eV -13074.935kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1414686Ha Electrostatic = 5.0613596Ha Exchange-correlation = 7.3474863Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4091191Ha ===================== Total DFT-D energy = -18979.0182297Ha Total Energy Binding E Time Iter Ef -18979.018230Ha -20.8358196Ha 93.1m 15 Df binding energy extrapolated to T=0K -20.8358196 Ha -566.97174 eV Evaluating last optimization step: Predicted energy change = -0.000126 Ha Actual energy change = -0.000178 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.719866 11.054872 9.158829 2 S 7.665026 11.337279 11.339267 3 Au 8.922817 11.008950 4.531880 4 S 7.606686 11.227954 2.479150 5 Au 9.634164 12.743588 6.882148 6 Au 11.612561 13.951430 8.522678 7 Au 7.361629 13.486338 5.370279 8 Au 7.639349 8.150074 6.665263 9 Au 5.613092 9.275053 8.272972 10 Au 8.121241 5.781257 5.226915 11 Au 12.339507 11.761907 7.034826 12 Au 14.156623 10.467464 8.600066 13 Au 11.828413 14.016567 5.644611 14 Au 14.537935 10.356462 5.790312 15 Au 7.149360 11.037891 6.755187 16 S 4.362421 8.123257 9.955108 17 S 16.489554 9.567708 4.646360 18 Au 12.572001 8.706704 7.005436 19 Au 11.389729 10.178440 9.366900 20 S 12.058262 11.253869 11.477960 21 Au 11.698661 10.313596 4.681645 22 S 12.607678 11.386110 2.694585 23 Au 12.392625 6.374286 8.612682 24 S 11.705869 16.135840 4.505132 25 S 11.180225 15.886537 9.882238 26 Au 10.341957 6.780872 6.805553 27 S 14.158231 5.856366 10.154146 28 Au 12.743407 6.218470 5.734247 29 S 14.705867 5.219835 4.763367 30 S 16.409711 9.905206 9.377825 31 Au 8.198789 5.668557 8.035749 32 S 6.454335 4.107646 8.679319 33 S 6.677952 4.620294 3.687522 34 S 7.061327 15.517656 4.120381 35 Au 9.311760 8.235273 9.115157 36 S 8.955544 7.073874 11.217162 37 Au 9.700067 8.293304 4.501238 38 S 10.378469 7.058532 2.509969 39 Au 7.188751 13.410706 8.199180 40 Au 5.467184 9.420440 5.429739 41 S 3.717800 8.215726 4.298990 42 S 6.583169 15.652944 8.918972 43 Au 5.410617 6.117385 9.316414 44 Au 5.222112 6.451349 3.954458 45 Au 8.876266 15.728574 9.435804 46 Au 9.382354 15.811277 4.341029 47 Au 15.259683 7.904201 9.827802 48 Au 15.549351 7.411870 4.645124 49 Au 10.696277 5.115870 3.812409 50 S 11.008998 3.015607 4.845008 51 Au 10.776518 3.294733 7.163034 52 Au 10.060775 5.183257 10.317978 53 S 10.648246 3.047668 9.496230 54 Au 13.997141 12.775697 3.999092 55 S 15.777688 13.926223 5.036520 56 Au 15.382233 13.885424 7.347170 57 Au 13.603414 12.698942 10.443637 58 S 15.384466 14.036259 9.686144 59 Au 5.634831 11.781805 3.650564 60 S 3.568682 12.398053 4.615227 61 Au 3.829724 12.389198 6.953726 62 Au 5.691043 11.954866 10.232383 63 S 3.635374 12.607605 9.283699 64 Au 9.972823 9.844116 6.924323 65 C 3.411528 8.946414 2.643479 66 C 7.402360 4.841078 2.013037 67 C 5.146560 8.507009 11.570958 68 C 6.878943 3.264290 10.254566 69 C 2.390622 11.371321 9.818233 70 C 3.369203 14.174089 4.193901 71 C 7.371668 9.502740 1.891320 72 C 8.400722 12.885846 12.002552 73 C 5.722541 15.598869 10.542337 74 C 11.355070 15.402498 11.646153 75 C 12.273086 15.969738 2.763503 76 C 6.851444 15.061403 2.350610 77 C 11.240753 12.419985 2.043897 78 C 15.574091 15.699007 4.611094 79 C 14.940562 15.784319 10.022820 80 C 13.125597 10.108321 12.440055 81 C 16.767250 10.680328 11.002471 82 C 13.475500 5.942689 11.858234 83 C 14.356760 4.696645 3.039809 84 C 16.361490 10.129887 2.900407 85 C 12.050563 7.686451 2.091916 86 C 9.536072 2.034739 4.356205 87 C 12.351037 2.632527 10.030749 88 C 10.132480 7.922312 12.334406 89 H 2.834678 8.222887 2.052982 90 H 4.345297 9.195481 2.129760 91 H 2.823084 9.859259 2.799155 92 H 6.650074 4.523831 1.279192 93 H 8.289467 4.197723 1.947593 94 H 7.694401 5.880761 1.831313 95 H 6.236842 8.418144 11.515973 96 H 4.745506 7.800256 12.308712 97 H 4.869289 9.534603 11.841678 98 H 7.604870 2.475988 10.020535 99 H 5.957397 2.819816 10.652477 100 H 7.312211 3.957229 10.983174 101 H 2.307915 11.442082 10.910089 102 H 2.677562 10.355141 9.526700 103 H 1.436482 11.648990 9.352899 104 H 2.436871 14.522471 4.656307 105 H 3.289183 14.250314 3.101770 106 H 4.214673 14.770175 4.556177 107 H 7.047145 8.844309 2.705535 108 H 8.335182 9.153534 1.499255 109 H 6.625313 9.517454 1.086722 110 H 8.458008 13.663417 11.228110 111 H 9.414014 12.630511 12.338017 112 H 7.794777 13.232662 12.849810 113 H 6.170153 14.860802 11.215721 114 H 4.677731 15.325426 10.349354 115 H 5.774954 16.600310 10.988948 116 H 10.887813 16.181663 12.261878 117 H 12.427621 15.338596 11.869139 118 H 10.888801 14.433288 11.843825 119 H 12.061261 16.918688 2.254434 120 H 11.764992 15.149097 2.251196 121 H 13.353153 15.783033 2.770038 122 H 5.832878 14.673788 2.225014 123 H 7.569774 14.296517 2.038260 124 H 6.983859 15.972683 1.753161 125 H 11.656674 13.075906 1.268583 126 H 10.767942 13.007696 2.839278 127 H 10.495490 11.747800 1.601195 128 H 15.673752 15.793709 3.522349 129 H 16.385102 16.251174 5.102342 130 H 14.604026 16.084736 4.944506 131 H 13.990170 16.058412 9.551620 132 H 15.753364 16.409021 9.630865 133 H 14.877198 15.908708 11.111166 134 H 12.465476 9.458102 13.027538 135 H 13.749399 10.697095 13.124294 136 H 13.755104 9.501789 11.775240 137 H 17.108179 11.703432 10.802391 138 H 17.566140 10.105710 11.487849 139 H 15.883233 10.713802 11.646293 140 H 12.729947 5.144161 11.964883 141 H 13.002201 6.909925 12.047136 142 H 14.302173 5.784638 12.562363 143 H 13.796785 3.754778 3.095985 144 H 15.316547 4.534111 2.533605 145 H 13.765802 5.441668 2.499353 146 H 16.559083 11.209137 2.889886 147 H 15.368731 9.934646 2.480953 148 H 17.129727 9.601613 2.320897 149 H 12.697412 7.727934 2.976324 150 H 11.934985 8.696740 1.680627 151 H 12.479009 7.021339 1.331150 152 H 8.605631 2.545729 4.626528 153 H 9.597060 1.065493 4.867731 154 H 9.582163 1.883402 3.270173 155 H 13.074273 3.388885 9.706659 156 H 12.601872 1.659352 9.590272 157 H 12.344304 2.552436 11.125223 158 H 11.104410 8.034150 11.846748 159 H 10.227211 7.338659 13.258752 160 H 9.713921 8.915532 12.546212 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000108 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.135038 Norm of Displacement of Cartesian Coordinates: 0.191018 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 211 -18979.0182297 -0.0001778 0.000786 0.032378 Step 211 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.177773E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.785924E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.323783E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608888Ha -20.4264780Ha 1.49E-02 93.2m 1 Ef -18978.601951Ha -20.4195409Ha 1.16E-02 93.2m 2 Ef -18978.610032Ha -20.4276216Ha 2.58E-03 93.2m 3 Ef -18978.609269Ha -20.4268590Ha 1.24E-03 93.2m 4 Ef -18978.609161Ha -20.4267510Ha 8.68E-04 93.3m 5 Ef -18978.609116Ha -20.4267058Ha 5.83E-04 93.3m 6 Ef -18978.609108Ha -20.4266978Ha 9.24E-05 93.3m 7 Ef -18978.609127Ha -20.4267167Ha 4.36E-05 93.3m 8 Ef -18978.609134Ha -20.4267242Ha 2.22E-05 93.3m 9 Ef -18978.609136Ha -20.4267261Ha 1.28E-05 93.4m 10 Ef -18978.609137Ha -20.4267269Ha 6.52E-06 93.4m 11 Ef -18978.609137Ha -20.4267267Ha 2.89E-06 93.4m 12 Ef -18978.609137Ha -20.4267265Ha 1.60E-06 93.4m 13 Ef -18978.609136Ha -20.4267264Ha 9.28E-07 93.4m 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: -0.12018Ha -3.270eV 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 16.499772 20.895115 17.313729 -0.000250 0.000587 -0.000640 df S 14.487491 21.431924 21.424790 -0.001117 -0.003009 -0.000066 df Au 16.864720 20.798943 8.571294 -0.000024 -0.000364 -0.000049 df S 14.370864 21.224590 4.699393 -0.000133 0.000052 -0.000298 df Au 18.212632 24.070201 13.012633 -0.001355 0.000832 -0.000164 df Au 21.952601 26.361505 16.106184 0.000392 0.001585 0.002181 df Au 13.917226 25.470508 10.163555 -0.000403 0.002340 -0.000166 df Au 14.436191 15.398476 12.600439 -0.000569 -0.000877 0.000111 df Au 10.598291 17.518880 15.634081 -0.003090 -0.003479 0.000067 df Au 15.356228 10.933295 9.874100 -0.004378 -0.003147 -0.000152 df Au 23.328550 22.218890 13.291688 0.000301 0.000876 -0.000820 df Au 26.766117 19.780294 16.246562 -0.006944 0.001672 -0.000830 df Au 22.355271 26.478791 10.664242 -0.000239 -0.003551 -0.000068 df Au 27.481769 19.564385 10.939341 0.006209 -0.001689 0.000451 df Au 13.503786 20.846901 12.774961 0.000388 0.000226 -0.002897 df S 8.236260 15.337720 18.814988 0.000149 0.000674 0.000795 df S 31.165676 18.068097 8.770936 0.000184 -0.000292 0.000347 df Au 23.767036 16.449936 13.239559 0.000531 0.001457 -0.000915 df Au 21.542837 19.222424 17.706448 -0.000591 0.000286 0.000795 df S 22.798785 21.260084 21.694312 0.000688 0.000171 -0.000178 df Au 22.109562 19.484580 8.844620 0.000349 0.000180 -0.000202 df S 23.827530 21.513363 5.088563 -0.000682 -0.000511 0.000316 df Au 23.418403 12.043740 16.283342 0.003568 -0.002346 0.002671 df S 22.118006 30.484257 8.506971 0.000550 0.000259 0.000542 df S 21.129615 30.015350 18.674482 -0.000095 0.000465 -0.000657 df Au 19.547113 12.818127 12.869837 -0.001911 -0.001492 -0.002081 df S 26.749706 11.074557 19.197313 0.001288 -0.000091 -0.000867 df Au 24.079804 11.748925 10.838685 -0.004733 0.002306 -0.000394 df S 27.785962 9.857387 9.001052 -0.000143 0.000207 -0.000556 df S 31.017904 18.712627 17.717123 0.000324 -0.000272 0.000540 df Au 15.495238 10.716058 15.185621 0.005236 0.004026 -0.000513 df S 12.199614 7.760634 16.390782 -0.000126 -0.000371 0.000707 df S 12.629184 8.742172 6.966257 0.000081 -0.000242 -0.000081 df S 13.336834 29.311891 7.808348 -0.000290 -0.000458 0.000169 df Au 17.596404 15.565753 17.236861 0.002134 -0.002066 -0.000557 df S 16.921571 13.377420 21.211484 -0.001190 0.001128 0.000383 df Au 18.333601 15.671706 8.512409 -0.000114 -0.000439 -0.000050 df S 19.610528 13.339541 4.744574 0.000146 0.000112 0.000255 df Au 13.594942 25.333352 15.505923 -0.000199 -0.001481 0.000887 df Au 10.331495 17.795739 10.261071 0.004579 0.003423 0.000262 df S 7.025197 15.529352 8.116458 -0.000010 0.000278 0.000192 df S 12.442353 29.580565 16.841995 -0.000307 0.000688 -0.000367 df Au 10.219852 11.549259 17.602057 -0.000284 -0.000115 -0.000517 df Au 9.872326 12.198840 7.468582 0.000011 0.000229 0.000077 df Au 16.778758 29.725506 17.821187 0.000289 -0.000208 -0.000123 df Au 17.724994 29.869609 8.209351 -0.000300 0.000165 -0.000026 df Au 28.836258 14.940298 18.579259 -0.000354 0.000347 -0.000543 df Au 29.385170 13.995898 8.774312 -0.000328 0.000023 0.000221 df Au 20.213002 9.666588 7.198599 -0.000331 0.000102 0.000026 df S 20.803419 5.704689 9.157804 0.000183 0.000058 0.000019 df Au 20.360475 6.235025 13.537726 -0.000082 -0.000028 -0.000183 df Au 19.005271 9.803224 19.507663 0.000036 -0.000236 0.000209 df S 20.115930 5.771220 17.946453 0.000220 -0.000051 -0.000097 df Au 26.456502 24.135934 7.555247 -0.000003 0.000115 -0.000352 df S 29.815717 26.313768 9.521233 0.000001 0.000269 0.000127 df Au 29.066713 26.237219 13.887864 -0.000021 -0.000027 0.000201 df Au 25.713335 23.992517 19.738684 -0.000267 0.000341 0.000199 df S 29.073692 26.524805 18.306829 -0.000161 -0.000548 -0.000136 df Au 10.643772 22.267055 6.909752 -0.000113 0.000254 0.000239 df S 6.733244 23.432117 8.716545 0.000135 -0.000379 -0.000011 df Au 7.217250 23.407893 13.133970 0.000384 0.000168 -0.000285 df Au 10.740824 22.588882 19.337158 0.001936 0.003027 -0.000393 df S 6.851087 23.811196 17.536444 -0.000992 -0.001053 0.000021 df Au 18.851347 18.593680 13.089694 0.001555 -0.001497 0.003129 df C 6.455736 16.910930 4.985990 0.000055 -0.000157 0.000100 df C 13.991620 9.154056 3.798970 0.000076 0.000054 -0.000024 df C 9.728484 16.072640 21.859609 -0.000153 -0.000234 -0.000496 df C 12.999349 6.157713 19.363681 -0.000082 0.000043 -0.000105 df C 4.501983 21.472857 18.545192 -0.000541 -0.000262 0.000308 df C 6.362188 26.791614 7.923709 -0.000266 -0.000050 -0.000015 df C 13.933896 17.968479 3.575029 -0.000045 -0.000177 -0.000299 df C 15.872724 24.359126 22.694590 0.000654 0.001598 0.000970 df C 10.812196 29.490146 19.910223 -0.000013 -0.000130 0.000429 df C 21.453872 29.100104 22.009589 0.000145 0.000062 0.000263 df C 23.186218 30.175356 5.214627 -0.000119 -0.000132 -0.000225 df C 12.933113 28.462634 4.461899 -0.000018 -0.000038 -0.000091 df C 21.247950 23.475294 3.866597 0.000393 0.000007 0.000040 df C 29.423325 29.663045 8.717692 0.000133 -0.000148 -0.000172 df C 28.231171 29.826588 18.942971 0.000019 0.000017 0.000054 df C 24.821550 19.099779 23.511139 0.000044 0.000399 0.000085 df C 31.706774 20.195710 20.776426 0.000145 0.000004 -0.000014 df C 25.461013 11.242242 22.416651 0.000737 0.000149 0.000568 df C 27.126209 8.872066 5.742721 0.000172 0.000112 0.000389 df C 30.917935 19.129417 5.470984 0.000043 -0.000057 -0.000422 df C 22.769931 14.522525 3.949909 -0.000222 0.000083 0.000087 df C 18.022655 3.846776 8.232767 0.000115 -0.000020 0.000087 df C 23.331084 4.982560 18.963989 -0.000068 -0.000014 0.000133 df C 19.146603 14.983045 23.319211 -0.000068 -0.000143 -0.000094 df H 5.359763 15.547454 3.871359 -0.000014 0.000010 0.000008 df H 8.223389 17.373042 4.016984 0.000034 0.000117 0.000068 df H 5.351046 18.641316 5.277505 -0.000097 -0.000080 -0.000039 df H 12.566039 8.553743 2.416642 0.000004 0.000019 -0.000033 df H 15.666144 7.935882 3.673089 -0.000014 -0.000018 0.000000 df H 14.544761 11.117629 3.451422 0.000004 0.000000 -0.000024 df H 11.788876 15.909171 21.749357 -0.000004 -0.000045 0.000029 df H 8.980641 14.740225 23.262678 -0.000070 -0.000035 -0.000010 df H 9.202806 18.014788 22.368650 0.000004 0.000009 0.000083 df H 14.370030 4.668093 18.917449 -0.000018 -0.000052 -0.000004 df H 11.256766 5.317375 20.112396 -0.000008 -0.000000 -0.000105 df H 13.819547 7.462522 20.744244 0.000019 -0.000010 -0.000012 df H 4.344909 21.607118 20.608336 0.000145 0.000096 0.000003 df H 5.046187 19.553191 17.994581 -0.000037 0.000201 0.000026 df H 2.698933 21.996670 17.665421 0.000085 0.000234 -0.000047 df H 4.597722 27.449532 8.792079 0.000041 0.000043 -0.000020 df H 6.220795 26.937869 5.859462 0.000186 0.000007 -0.000113 df H 7.958999 27.914386 8.616327 -0.000002 0.000049 -0.000095 df H 13.321657 16.716556 5.107938 0.000097 0.000013 0.000053 df H 15.756829 17.314192 2.834907 0.000005 0.000013 0.000072 df H 12.524656 17.999253 2.053668 0.000016 -0.000018 0.000108 df H 15.988665 25.829471 21.233013 0.000123 0.000009 -0.000162 df H 17.784557 23.869487 23.331579 -0.000052 0.000124 -0.000438 df H 14.721274 25.005702 24.293622 -0.000115 0.000040 -0.000241 df H 11.653096 28.095237 21.185600 -0.000021 0.000059 -0.000029 df H 8.837171 28.977626 19.542862 -0.000005 -0.000114 0.000022 df H 10.915571 31.384311 20.749259 -0.000029 -0.000003 0.000097 df H 20.562336 30.568641 23.171055 -0.000034 -0.000042 0.000028 df H 23.480431 28.986853 22.433954 0.000008 -0.000121 -0.000039 df H 20.579545 27.264458 22.378696 -0.000026 0.000047 -0.000049 df H 22.792374 31.973108 4.258589 0.000034 0.000022 0.000064 df H 22.220210 28.631098 4.242715 0.000025 -0.000013 0.000053 df H 25.226338 29.815996 5.225107 -0.000005 0.000133 0.000001 df H 11.009710 27.726458 4.225105 0.000009 0.000001 0.000010 df H 14.292254 27.022677 3.862177 -0.000047 0.000006 0.000005 df H 13.175676 30.190561 3.340209 0.000018 0.000036 0.000055 df H 22.035827 24.716614 2.404228 -0.000036 -0.000005 -0.000025 df H 20.356495 24.582767 5.373264 -0.000034 0.000074 0.000019 df H 19.835550 22.210907 3.027202 -0.000095 0.000058 0.000108 df H 29.611670 29.842993 6.660496 -0.000000 -0.000065 0.000026 df H 30.953565 30.709269 9.646859 -0.000059 -0.000019 0.000066 df H 27.588971 30.388232 9.348667 0.000042 0.000030 0.000046 df H 26.431971 30.340642 18.056596 -0.000049 0.000025 -0.000050 df H 29.762181 31.009863 18.196565 -0.000028 0.000038 -0.000069 df H 28.114718 30.063235 20.999623 -0.000094 0.000046 -0.000042 df H 23.576414 17.869047 24.622068 -0.000024 -0.000184 -0.000143 df H 26.002109 20.213018 24.801468 0.000099 -0.000021 -0.000068 df H 26.007921 17.951092 22.253530 0.000003 -0.000127 0.000043 df H 32.356576 22.123433 20.381183 -0.000081 -0.000067 -0.000043 df H 33.213641 19.109829 21.697830 -0.000066 -0.000016 -0.000044 df H 30.037818 20.275495 21.994668 0.000031 0.000038 -0.000078 df H 24.056954 9.728404 22.620771 -0.000258 0.000083 -0.000076 df H 24.551640 13.063704 22.766272 -0.000206 -0.000050 -0.000145 df H 27.023079 10.953675 23.749288 -0.000209 -0.000169 -0.000183 df H 26.064476 7.094287 5.846186 -0.000054 -0.000066 -0.000064 df H 28.940067 8.564003 4.786775 0.000005 0.000024 -0.000045 df H 26.012693 10.283363 4.722463 -0.000030 -0.000034 -0.000039 df H 31.294212 21.168517 5.450055 -0.000083 0.000015 0.000019 df H 29.038932 18.764516 4.683865 -0.000034 0.000079 0.000079 df H 32.365416 18.128791 4.372476 0.000022 0.000073 0.000063 df H 23.998100 14.590988 5.617491 0.000065 -0.000094 -0.000037 df H 22.554979 16.434932 3.180272 0.000022 0.000025 0.000026 df H 23.573016 13.268314 2.505971 0.000070 -0.000012 0.000060 df H 16.262987 4.810270 8.743359 0.000008 0.000024 -0.000131 df H 18.140482 2.015572 9.199672 -0.000016 0.000014 0.000073 df H 18.110478 3.561350 6.180444 -0.000015 -0.000042 -0.000027 df H 24.701508 6.408288 18.352023 0.000103 0.000033 -0.000114 df H 23.803270 3.142379 18.132764 0.000058 0.000047 -0.000029 df H 23.312233 4.832328 21.032014 -0.000130 -0.000049 -0.000055 df H 20.984948 15.186547 22.399103 0.000025 0.000031 0.000051 df H 19.321423 13.885306 25.069706 0.000004 -0.000029 -0.000081 df H 18.359873 16.862851 23.713160 -0.000070 -0.000012 0.000119 df binding energy -20.8359710Ha -566.97586eV -13075.030kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1271986Ha Electrostatic = 5.0474903Ha Exchange-correlation = 7.3470595Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4092445Ha ===================== Total DFT-D energy = -18979.0183810Ha Total Energy Binding E Time Iter Ef -18979.018381Ha -20.8359710Ha 93.5m 15 Df binding energy extrapolated to T=0K -20.8359710 Ha -566.97586 eV Evaluating last optimization step: Predicted energy change = -0.000108 Ha Actual energy change = -0.000151 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.731303 11.057219 9.162031 2 S 7.666450 11.341286 11.337510 3 Au 8.924425 11.006326 4.535734 4 S 7.604734 11.231569 2.486812 5 Au 9.637710 12.737402 6.885989 6 Au 11.616816 13.949908 8.523025 7 Au 7.364679 13.478412 5.378322 8 Au 7.639303 8.148523 6.667865 9 Au 5.608374 9.270592 8.273199 10 Au 8.126166 5.785651 5.225149 11 Au 12.344937 11.757730 7.033658 12 Au 14.164019 10.467281 8.597310 13 Au 11.829900 14.011973 5.643274 14 Au 14.542726 10.353027 5.788850 15 Au 7.145896 11.031705 6.760218 16 S 4.358441 8.116372 9.956463 17 S 16.492166 9.561225 4.641380 18 Au 12.576974 8.704931 7.006073 19 Au 11.399979 10.172069 9.369849 20 S 12.064597 11.250352 11.480135 21 Au 11.699876 10.310796 4.680372 22 S 12.608986 11.384381 2.692752 23 Au 12.392485 6.373273 8.616774 24 S 11.704345 16.131574 4.501695 25 S 11.181311 15.883439 9.882110 26 Au 10.343887 6.783061 6.810424 27 S 14.155335 5.860403 10.158781 28 Au 12.742483 6.217263 5.735585 29 S 14.703698 5.216305 4.763152 30 S 16.413968 9.902296 9.375498 31 Au 8.199727 5.670694 8.035885 32 S 6.455757 4.106751 8.673628 33 S 6.683076 4.626158 3.686385 34 S 7.057549 15.511185 4.132000 35 Au 9.311616 8.237042 9.121354 36 S 8.954510 7.079026 11.224634 37 Au 9.701724 8.293109 4.504573 38 S 10.377445 7.058981 2.510720 39 Au 7.194134 13.405833 8.205381 40 Au 5.467192 9.417099 5.429925 41 S 3.717574 8.217779 4.295045 42 S 6.584210 15.653361 8.912400 43 Au 5.408113 6.111605 9.314607 44 Au 5.224210 6.455348 3.952203 45 Au 8.878936 15.730060 9.430566 46 Au 9.379663 15.806317 4.344201 47 Au 15.259491 7.906065 9.831721 48 Au 15.549962 7.406310 4.643166 49 Au 10.696260 5.115338 3.809335 50 S 11.008695 3.018791 4.846101 51 Au 10.774299 3.299433 7.163856 52 Au 10.057156 5.187643 10.323011 53 S 10.644892 3.053998 9.496854 54 Au 14.000178 12.772186 3.998065 55 S 15.777798 13.924647 5.038419 56 Au 15.381442 13.884139 7.349141 57 Au 13.606911 12.696293 10.445262 58 S 15.385135 14.036322 9.687557 59 Au 5.632442 11.783218 3.656483 60 S 3.563079 12.399742 4.612597 61 Au 3.819204 12.386923 6.950198 62 Au 5.683800 11.953521 10.232783 63 S 3.625439 12.600342 9.279887 64 Au 9.975703 9.839352 6.926768 65 C 3.416228 8.948879 2.638472 66 C 7.404047 4.844118 2.010328 67 C 5.148092 8.505275 11.567607 68 C 6.878959 3.258522 10.246819 69 C 2.382347 11.362947 9.813693 70 C 3.366725 14.177512 4.193046 71 C 7.373500 9.508509 1.891824 72 C 8.399484 12.890294 12.009460 73 C 5.721568 15.605513 10.536036 74 C 11.352900 15.399112 11.646973 75 C 12.269618 15.968111 2.759462 76 C 6.843909 15.061778 2.361135 77 C 11.243931 12.422591 2.046115 78 C 15.570153 15.697008 4.613204 79 C 14.939293 15.783551 10.024188 80 C 13.134999 10.107168 12.441559 81 C 16.778502 10.687109 10.994411 82 C 13.473388 5.949139 11.862381 83 C 14.354572 4.694895 3.038917 84 C 16.361067 10.122851 2.895120 85 C 12.049328 7.684989 2.090202 86 C 9.537178 2.035626 4.356593 87 C 12.346278 2.636657 10.035311 88 C 10.131946 7.928686 12.339995 89 H 2.836264 8.227358 2.048635 90 H 4.351630 9.193418 2.125696 91 H 2.831652 9.864559 2.792736 92 H 6.649661 4.526446 1.278832 93 H 8.290166 4.199488 1.943715 94 H 7.696756 5.883196 1.826414 95 H 6.238405 8.418771 11.509264 96 H 4.752350 7.800191 12.310079 97 H 4.869915 9.533015 11.836980 98 H 7.604292 2.470249 10.010683 99 H 5.956824 2.813834 10.643022 100 H 7.312990 3.948997 10.977381 101 H 2.299227 11.433994 10.905462 102 H 2.670327 10.347103 9.522322 103 H 1.428214 11.640136 9.348138 104 H 2.433010 14.525667 4.652568 105 H 3.291903 14.254907 3.100694 106 H 4.211721 14.771657 4.559564 107 H 7.049517 8.846020 2.703004 108 H 8.338155 9.162276 1.500168 109 H 6.627763 9.524795 1.086754 110 H 8.460837 13.668367 11.236027 111 H 9.411182 12.631189 12.346540 112 H 7.790163 13.232448 12.855631 113 H 6.166553 14.867359 11.210936 114 H 4.676430 15.334299 10.341637 115 H 5.776272 16.607862 10.980035 116 H 10.881120 16.176228 12.261594 117 H 12.425309 15.339182 11.871537 118 H 10.890226 14.427730 11.842296 119 H 12.061205 16.919440 2.253548 120 H 11.758429 15.150924 2.245148 121 H 13.349203 15.777946 2.765008 122 H 5.826088 14.672210 2.235829 123 H 7.563135 14.299785 2.043776 124 H 6.972267 15.976157 1.767563 125 H 11.660858 13.079469 1.272263 126 H 10.772193 13.008640 2.843409 127 H 10.496521 11.753506 1.601926 128 H 15.669821 15.792232 3.524583 129 H 16.379921 16.250646 5.104898 130 H 14.599454 16.080760 4.947101 131 H 13.987197 16.055576 9.555139 132 H 15.749468 16.409713 9.629207 133 H 14.877668 15.908779 11.112522 134 H 12.476101 9.455892 13.029437 135 H 13.759724 10.696269 13.124372 136 H 13.762799 9.499309 11.776061 137 H 17.122363 11.707217 10.785257 138 H 17.575902 10.112486 11.481997 139 H 15.895329 10.729330 11.639077 140 H 12.730392 5.148050 11.970397 141 H 12.992168 6.913015 12.047392 142 H 14.299998 5.796435 12.567582 143 H 13.792727 3.754135 3.093668 144 H 15.314424 4.531875 2.533052 145 H 13.765324 5.441721 2.499020 146 H 16.560184 11.201897 2.884045 147 H 15.366741 9.929754 2.478594 148 H 17.127040 9.593343 2.313815 149 H 12.699248 7.721218 2.972648 150 H 11.935581 8.696991 1.682927 151 H 12.474303 7.021289 1.326103 152 H 8.606002 2.545486 4.626786 153 H 9.599530 1.066595 4.868257 154 H 9.583652 1.884585 3.270550 155 H 13.071475 3.391120 9.711472 156 H 12.596148 1.662876 9.595445 157 H 12.336302 2.557158 11.129662 158 H 11.104756 8.036374 11.853095 159 H 10.224457 7.347787 13.266317 160 H 9.715627 8.923437 12.548464 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.877E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.121997 Norm of Displacement of Cartesian Coordinates: 0.174879 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 212 -18979.0183810 -0.0001514 0.000721 0.024335 Step 212 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.151352E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.721378E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.243352E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608905Ha -20.4264949Ha 1.49E-02 93.6m 1 Ef -18978.601946Ha -20.4195362Ha 1.16E-02 93.6m 2 Ef -18978.610021Ha -20.4276107Ha 2.58E-03 93.6m 3 Ef -18978.609266Ha -20.4268557Ha 1.24E-03 93.7m 4 Ef -18978.609158Ha -20.4267475Ha 8.63E-04 93.7m 5 Ef -18978.609113Ha -20.4267034Ha 5.84E-04 93.7m 6 Ef -18978.609105Ha -20.4266951Ha 9.20E-05 93.7m 7 Ef -18978.609124Ha -20.4267144Ha 4.24E-05 93.7m 8 Ef -18978.609131Ha -20.4267212Ha 2.15E-05 93.8m 9 Ef -18978.609133Ha -20.4267230Ha 1.23E-05 93.8m 10 Ef -18978.609134Ha -20.4267238Ha 6.24E-06 93.8m 11 Ef -18978.609134Ha -20.4267237Ha 2.69E-06 93.8m 12 Ef -18978.609134Ha -20.4267236Ha 1.45E-06 93.8m 13 Ef -18978.609134Ha -20.4267237Ha 8.53E-07 93.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16887Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.12017Ha -3.270eV 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 16.517920 20.898838 17.319103 0.000064 0.000553 -0.000611 df S 14.491152 21.437305 21.422946 -0.000349 -0.002789 0.000140 df Au 16.865305 20.795394 8.578260 -0.000037 -0.000488 -0.000166 df S 14.363613 21.228367 4.714515 -0.000295 0.000038 -0.000162 df Au 18.217785 24.060733 13.017762 -0.001666 0.000733 -0.000112 df Au 21.959773 26.360983 16.102024 0.000324 0.001854 0.002311 df Au 13.920841 25.456475 10.176202 -0.000185 0.002004 0.000137 df Au 14.436461 15.397531 12.604894 -0.000468 -0.001014 -0.000004 df Au 10.588238 17.512182 15.633637 -0.002957 -0.003257 0.000063 df Au 15.365072 10.940916 9.873622 -0.004439 -0.003090 -0.000165 df Au 23.337179 22.213556 13.288372 0.000519 0.000599 -0.000922 df Au 26.779735 19.782532 16.240800 -0.006745 0.001557 -0.001016 df Au 22.356292 26.472956 10.658704 -0.000142 -0.003510 -0.000155 df Au 27.490301 19.559997 10.938079 0.006086 -0.001626 0.000681 df Au 13.498411 20.838354 12.784178 0.000043 0.000240 -0.003066 df S 8.224847 15.323712 18.811953 -0.000076 0.000491 0.000852 df S 31.170478 18.059932 8.762814 0.000253 -0.000270 0.000213 df Au 23.775760 16.448831 13.240640 0.000573 0.001430 -0.000945 df Au 21.558698 19.212250 17.710014 -0.000509 0.000189 0.001004 df S 22.804424 21.255488 21.696966 0.000600 0.000163 -0.000228 df Au 22.112637 19.481489 8.842702 0.000279 0.000125 -0.000115 df S 23.835223 21.510134 5.085243 -0.000626 -0.000381 0.000087 df Au 23.419227 12.044062 16.290412 0.003722 -0.002500 0.002882 df S 22.113756 30.477675 8.496930 0.000478 0.000320 0.000298 df S 21.133498 30.014026 18.667924 -0.000154 0.000369 -0.000768 df Au 19.550927 12.823766 12.878796 -0.001859 -0.001455 -0.001989 df S 26.746272 11.082155 19.204466 0.000972 0.000023 -0.000975 df Au 24.078937 11.748089 10.842350 -0.004777 0.002425 -0.000300 df S 27.783826 9.852658 9.002862 -0.000038 0.000218 -0.000465 df S 31.025456 18.709990 17.713032 0.000088 -0.000358 0.000312 df Au 15.496009 10.719693 15.186411 0.005169 0.004040 -0.000538 df S 12.202945 7.758703 16.379807 -0.000150 -0.000109 0.000615 df S 12.637808 8.749641 6.968786 0.000289 -0.000099 -0.000111 df S 13.331619 29.301176 7.825997 -0.000335 -0.000507 0.000096 df Au 17.597414 15.569531 17.246004 0.002144 -0.002016 -0.000382 df S 16.922896 13.386338 21.222362 -0.001074 0.001203 0.000364 df Au 18.336845 15.673598 8.517155 -0.000231 -0.000158 0.000150 df S 19.609188 13.342558 4.743931 0.000249 0.000008 0.000278 df Au 13.604125 25.324619 15.515019 -0.000021 -0.001561 0.000583 df Au 10.331321 17.790354 10.260542 0.004624 0.003373 0.000291 df S 7.025774 15.531116 8.107511 0.000048 0.000187 0.000285 df S 12.446183 29.578897 16.830585 -0.000470 0.000741 -0.000322 df Au 10.215551 11.539646 17.595014 -0.000234 -0.000344 -0.000661 df Au 9.875429 12.202046 7.467375 -0.000035 0.000265 0.000098 df Au 16.784643 29.727539 17.810015 0.000659 -0.000076 -0.000200 df Au 17.720584 29.860843 8.213325 -0.000304 0.000148 0.000009 df Au 28.835778 14.945627 18.587944 -0.000437 0.000359 -0.000479 df Au 29.387357 13.988626 8.772376 -0.000327 -0.000076 0.000226 df Au 20.212746 9.667565 7.192012 -0.000363 -0.000009 -0.000056 df S 20.801950 5.710327 9.155931 0.000180 0.000306 -0.000028 df Au 20.356599 6.241818 13.536075 -0.000051 -0.000097 -0.000097 df Au 19.001790 9.811905 19.512892 0.000016 -0.000273 0.000218 df S 20.109867 5.782226 17.944672 0.000089 0.000070 -0.000220 df Au 26.461027 24.130682 7.558665 0.000039 0.000181 -0.000314 df S 29.816781 26.308464 9.530081 0.000053 0.000124 0.000147 df Au 29.066991 26.235576 13.896877 -0.000037 0.000000 0.000217 df Au 25.719203 23.989440 19.745424 -0.000219 0.000277 0.000312 df S 29.075653 26.527945 18.315219 -0.000229 -0.000400 -0.000175 df Au 10.634763 22.270340 6.919537 -0.000003 0.000276 0.000219 df S 6.719708 23.437358 8.715385 0.000125 -0.000474 0.000079 df Au 7.197418 23.407619 13.131785 0.000235 0.000212 -0.000329 df Au 10.727922 22.588877 19.345355 0.001120 0.002877 -0.000211 df S 6.837665 23.802118 17.534051 -0.001362 -0.001225 -0.000263 df Au 18.856067 18.587288 13.093205 0.001434 -0.001642 0.003027 df C 6.467319 16.912854 4.974177 0.000118 -0.000182 -0.000061 df C 13.991389 9.155852 3.797625 0.000044 0.000037 0.000018 df C 9.725033 16.072439 21.849564 -0.000132 -0.000110 -0.000635 df C 13.002939 6.150871 19.350875 -0.000083 0.000001 -0.000038 df C 4.492931 21.462134 18.542359 -0.000259 -0.000104 0.000151 df C 6.352580 26.799044 7.924644 -0.000293 0.000250 -0.000097 df C 13.929297 17.974383 3.585051 0.000041 -0.000048 -0.000281 df C 15.877896 24.354692 22.711986 0.000502 0.001841 0.001188 df C 10.809687 29.505638 19.896346 -0.000125 -0.000012 0.000595 df C 21.452017 29.101105 22.004917 0.000096 0.000100 0.000451 df C 23.180865 30.168758 5.205021 -0.000161 -0.000108 -0.000192 df C 12.923367 28.459649 4.478643 0.000010 -0.000001 0.000016 df C 21.254621 23.470242 3.863231 0.000456 0.000126 0.000104 df C 29.417169 29.657669 8.727857 0.000013 -0.000156 -0.000190 df C 28.228575 29.827396 18.953208 0.000125 -0.000031 0.000044 df C 24.827600 19.101291 23.520647 0.000212 0.000551 0.000157 df C 31.723024 20.205004 20.765819 0.000346 0.000068 0.000080 df C 25.457503 11.248817 22.422370 0.000945 0.000319 0.000371 df C 27.121835 8.870319 5.743056 0.000133 -0.000014 0.000230 df C 30.919718 19.119648 5.462937 0.000043 -0.000136 -0.000394 df C 22.767602 14.522128 3.941228 -0.000289 0.000152 0.000060 df C 18.023560 3.849689 8.227264 0.000052 -0.000111 0.000011 df C 23.324405 4.989579 18.963681 0.000076 0.000093 0.000286 df C 19.152451 14.995916 23.322087 -0.000115 -0.000049 -0.000128 df H 5.365963 15.553201 3.860309 -0.000010 0.000007 0.000025 df H 8.238455 17.365047 4.007216 0.000013 0.000158 0.000077 df H 5.370921 18.649234 5.262524 -0.000121 -0.000035 -0.000023 df H 12.561381 8.552866 2.421087 -0.000006 0.000001 -0.000017 df H 15.665263 7.937062 3.668819 -0.000027 -0.000025 -0.000011 df H 14.543687 11.118725 3.445075 -0.000010 -0.000002 -0.000015 df H 11.785714 15.916714 21.733339 0.000008 -0.000047 0.000062 df H 8.988855 14.743140 23.262089 -0.000032 -0.000029 0.000086 df H 9.194190 18.014532 22.353289 0.000001 -0.000014 0.000063 df H 14.374371 4.662813 18.901701 0.000001 -0.000055 -0.000011 df H 11.261079 5.308696 20.099217 0.000000 -0.000016 -0.000066 df H 13.823394 7.453899 20.733036 0.000034 -0.000012 -0.000008 df H 4.334111 21.597740 20.605341 0.000100 0.000139 -0.000004 df H 5.039445 19.542580 17.993470 -0.000036 0.000196 0.000023 df H 2.688441 21.982124 17.663185 0.000061 0.000227 0.000024 df H 4.586244 27.455749 8.789792 0.000035 -0.000024 -0.000036 df H 6.215832 26.946210 5.860332 0.000189 -0.000036 -0.000074 df H 7.948904 27.919212 8.622354 -0.000001 0.000010 -0.000081 df H 13.316198 16.719127 5.115017 0.000090 -0.000024 0.000039 df H 15.753031 17.321243 2.845990 -0.000006 -0.000013 0.000114 df H 12.521061 18.006502 2.062668 -0.000030 -0.000020 0.000117 df H 16.003126 25.830643 21.257348 0.000202 -0.000118 -0.000231 df H 17.785920 23.852844 23.352140 -0.000027 -0.000028 -0.000373 df H 14.724674 24.992967 24.312501 0.000018 -0.000147 -0.000212 df H 11.643367 28.112200 21.178176 -0.000019 0.000004 -0.000053 df H 8.833917 28.998810 19.525450 0.000006 -0.000065 -0.000021 df H 10.918258 31.403076 20.726691 -0.000031 -0.000025 -0.000003 df H 20.552997 30.567774 23.162617 -0.000023 -0.000043 -0.000025 df H 23.478142 28.995927 22.433079 -0.000027 -0.000129 -0.000102 df H 20.584132 27.262080 22.373006 0.000020 0.000012 -0.000041 df H 22.793065 31.968588 4.250550 0.000027 0.000013 0.000066 df H 22.210322 28.628735 4.231344 0.000044 0.000042 0.000065 df H 25.220027 29.802796 5.215799 0.000040 0.000112 0.000016 df H 11.001186 27.720141 4.242361 0.000025 0.000018 -0.000017 df H 14.284324 27.023574 3.873487 -0.000031 -0.000011 0.000014 df H 13.159969 30.190728 3.360577 -0.000015 0.000042 0.000044 df H 22.043575 24.714567 2.404180 0.000010 -0.000062 -0.000021 df H 20.358604 24.572931 5.370559 -0.000072 0.000014 0.000032 df H 19.845683 22.204867 3.018899 -0.000119 0.000020 0.000050 df H 29.604902 29.839309 6.670799 0.000028 -0.000051 0.000047 df H 30.945873 30.706422 9.656903 -0.000031 -0.000012 0.000064 df H 27.581598 30.378853 9.359864 0.000050 0.000036 0.000073 df H 26.426492 30.337982 18.070680 -0.000062 0.000012 -0.000014 df H 29.755043 31.014175 18.203422 -0.000070 0.000021 -0.000079 df H 28.115097 30.063174 21.010143 -0.000126 0.000020 -0.000037 df H 23.582125 17.871523 24.632410 -0.000030 -0.000203 -0.000168 df H 26.005362 20.217986 24.810132 0.000006 -0.000046 -0.000081 df H 26.014858 17.949859 22.266200 -0.000091 -0.000205 0.000031 df H 32.377819 22.128841 20.360717 -0.000104 -0.000078 -0.000064 df H 33.227178 19.118181 21.690458 -0.000066 -0.000022 -0.000031 df H 30.054527 20.295909 21.984485 -0.000045 0.000088 -0.000050 df H 24.061091 9.727889 22.628522 -0.000348 0.000151 -0.000102 df H 24.534933 13.063763 22.769451 -0.000348 -0.000185 -0.000138 df H 27.020663 10.970493 23.756368 -0.000112 -0.000209 -0.000127 df H 26.056991 7.094655 5.845693 -0.000045 -0.000006 -0.000038 df H 28.935281 8.560993 4.786906 0.000001 0.000060 -0.000035 df H 26.010786 10.285077 4.724895 -0.000018 -0.000007 -0.000023 df H 31.299450 21.158229 5.440543 -0.000071 0.000047 0.000016 df H 29.039061 18.757866 4.678576 -0.000007 0.000101 0.000083 df H 32.363821 18.116111 4.362553 0.000025 0.000071 0.000054 df H 24.001914 14.584069 5.604574 0.000085 -0.000130 -0.000036 df H 22.553913 16.436664 3.177006 0.000030 -0.000002 0.000037 df H 23.563008 13.269520 2.491451 0.000084 -0.000033 0.000021 df H 16.262624 4.810343 8.739273 -0.000007 0.000045 -0.000091 df H 18.143827 2.017359 9.191515 -0.000015 0.000043 0.000048 df H 18.112893 3.567680 6.174606 0.000004 -0.000033 -0.000018 df H 24.696570 6.412312 18.349683 0.000035 -0.000060 -0.000131 df H 23.792993 3.148111 18.132948 0.000055 0.000028 -0.000080 df H 23.305956 4.840851 21.031676 -0.000106 -0.000051 -0.000081 df H 20.990060 15.191258 22.398760 0.000013 0.000003 0.000024 df H 19.327187 13.904966 25.077017 0.000017 -0.000024 -0.000039 df H 18.370310 16.878820 23.709021 -0.000037 -0.000057 0.000098 df binding energy -20.8360945Ha -566.97922eV -13075.108kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1148244Ha Electrostatic = 5.0353141Ha Exchange-correlation = 7.3468643Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4093707Ha ===================== Total DFT-D energy = -18979.0185046Ha Total Energy Binding E Time Iter Ef -18979.018505Ha -20.8360945Ha 94.0m 15 Df binding energy extrapolated to T=0K -20.8360945 Ha -566.97922 eV Evaluating last optimization step: Predicted energy change = -0.877E-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 8.740907 11.059189 9.164874 2 S 7.668387 11.344133 11.336535 3 Au 8.924735 11.004448 4.539420 4 S 7.600897 11.233568 2.494814 5 Au 9.640437 12.732392 6.888703 6 Au 11.620612 13.949631 8.520824 7 Au 7.366592 13.470987 5.385014 8 Au 7.639446 8.148023 6.670222 9 Au 5.603054 9.267047 8.272965 10 Au 8.130846 5.789684 5.224896 11 Au 12.349503 11.754907 7.031904 12 Au 14.171225 10.468465 8.594261 13 Au 11.830440 14.008885 5.640343 14 Au 14.547241 10.350705 5.788182 15 Au 7.143052 11.027182 6.765096 16 S 4.352402 8.108959 9.954857 17 S 16.494706 9.556905 4.637082 18 Au 12.581590 8.704347 7.006645 19 Au 11.408372 10.166685 9.371736 20 S 12.067581 11.247920 11.481540 21 Au 11.701503 10.309160 4.679356 22 S 12.613057 11.382673 2.690995 23 Au 12.392921 6.373443 8.620515 24 S 11.702096 16.128091 4.496382 25 S 11.183365 15.882738 9.878640 26 Au 10.345905 6.786044 6.815165 27 S 14.153517 5.864424 10.162566 28 Au 12.742025 6.216821 5.737525 29 S 14.702568 5.213802 4.764109 30 S 16.417964 9.900901 9.373333 31 Au 8.200135 5.672617 8.036303 32 S 6.457520 4.105729 8.667821 33 S 6.687640 4.630110 3.687723 34 S 7.054789 15.505515 4.141339 35 Au 9.312151 8.239041 9.126192 36 S 8.955211 7.083745 11.230390 37 Au 9.703440 8.294111 4.507084 38 S 10.376736 7.060578 2.510380 39 Au 7.198993 13.401211 8.210195 40 Au 5.467099 9.414250 5.429645 41 S 3.717880 8.218713 4.290310 42 S 6.586236 15.652478 8.906362 43 Au 5.405837 6.106518 9.310881 44 Au 5.225852 6.457045 3.951565 45 Au 8.882051 15.731136 9.424654 46 Au 9.377329 15.801677 4.346305 47 Au 15.259236 7.908885 9.836316 48 Au 15.551120 7.402462 4.642142 49 Au 10.696125 5.115855 3.805849 50 S 11.007918 3.021775 4.845110 51 Au 10.772248 3.303028 7.162982 52 Au 10.055314 5.192236 10.325778 53 S 10.641683 3.059822 9.495912 54 Au 14.002573 12.769407 3.999873 55 S 15.778361 13.921840 5.043102 56 Au 15.381589 13.883269 7.353911 57 Au 13.610016 12.694665 10.448829 58 S 15.386173 14.037984 9.691996 59 Au 5.627674 11.784956 3.661661 60 S 3.555916 12.402516 4.611983 61 Au 3.808710 12.386778 6.949041 62 Au 5.676972 11.953519 10.237121 63 S 3.618337 12.595538 9.278620 64 Au 9.978201 9.835969 6.928626 65 C 3.422358 8.949897 2.632221 66 C 7.403924 4.845068 2.009616 67 C 5.146266 8.505169 11.562292 68 C 6.880859 3.254901 10.240042 69 C 2.377557 11.357272 9.812194 70 C 3.361641 14.181443 4.193541 71 C 7.371067 9.511634 1.897128 72 C 8.402221 12.887948 12.018665 73 C 5.720240 15.613711 10.528693 74 C 11.351919 15.399642 11.644501 75 C 12.266786 15.964619 2.754379 76 C 6.838751 15.060198 2.369996 77 C 11.247461 12.419917 2.044334 78 C 15.566896 15.694163 4.618583 79 C 14.937919 15.783978 10.029606 80 C 13.138200 10.107968 12.446591 81 C 16.787102 10.692028 10.988798 82 C 13.471531 5.952618 11.865407 83 C 14.352257 4.693971 3.039094 84 C 16.362010 10.117682 2.890862 85 C 12.048096 7.684779 2.085608 86 C 9.537657 2.037168 4.353681 87 C 12.342744 2.640371 10.035148 88 C 10.135041 7.935497 12.341517 89 H 2.839546 8.230399 2.042788 90 H 4.359602 9.189187 2.120527 91 H 2.842169 9.868749 2.784808 92 H 6.647197 4.525982 1.281184 93 H 8.289700 4.200113 1.941455 94 H 7.696188 5.883776 1.823055 95 H 6.236731 8.422762 11.500788 96 H 4.756697 7.801734 12.309767 97 H 4.865356 9.532880 11.828851 98 H 7.606589 2.467454 10.002349 99 H 5.959106 2.809241 10.636048 100 H 7.315025 3.944433 10.971450 101 H 2.293513 11.429032 10.903877 102 H 2.666760 10.341488 9.521734 103 H 1.422662 11.632439 9.346955 104 H 2.426936 14.528957 4.651358 105 H 3.289277 14.259320 3.101154 106 H 4.206379 14.774211 4.562753 107 H 7.046629 8.847381 2.706750 108 H 8.336145 9.166007 1.506033 109 H 6.625860 9.528631 1.091517 110 H 8.468489 13.668987 11.248904 111 H 9.411903 12.622381 12.357421 112 H 7.791962 13.225708 12.865622 113 H 6.161405 14.876335 11.207008 114 H 4.674708 15.345509 10.332423 115 H 5.777693 16.617792 10.968093 116 H 10.876178 16.175769 12.257129 117 H 12.424097 15.343984 11.871074 118 H 10.892654 14.426471 11.839285 119 H 12.061571 16.917048 2.249294 120 H 11.753196 15.149674 2.239131 121 H 13.345863 15.770960 2.760082 122 H 5.821577 14.668867 2.244961 123 H 7.558939 14.300260 2.049761 124 H 6.963956 15.976245 1.778341 125 H 11.664958 13.078386 1.272237 126 H 10.773309 13.003435 2.841977 127 H 10.501883 11.750309 1.597532 128 H 15.666240 15.790282 3.530035 129 H 16.375851 16.249139 5.110213 130 H 14.595553 16.075797 4.953027 131 H 13.984297 16.054169 9.562592 132 H 15.745691 16.411995 9.632836 133 H 14.877869 15.908746 11.118089 134 H 12.479123 9.457203 13.034910 135 H 13.761445 10.698898 13.128956 136 H 13.766470 9.498656 11.782766 137 H 17.133604 11.710078 10.774427 138 H 17.583065 10.116906 11.478096 139 H 15.904171 10.740132 11.633688 140 H 12.732581 5.147777 11.974498 141 H 12.983328 6.913046 12.049074 142 H 14.298719 5.805335 12.571328 143 H 13.788766 3.754330 3.093407 144 H 15.311891 4.530283 2.533121 145 H 13.764315 5.442628 2.500307 146 H 16.562956 11.196453 2.879011 147 H 15.366809 9.926235 2.475796 148 H 17.126196 9.586633 2.308564 149 H 12.701266 7.717557 2.965813 150 H 11.935017 8.697908 1.681199 151 H 12.469007 7.021928 1.318419 152 H 8.605810 2.545524 4.624624 153 H 9.601300 1.067540 4.863940 154 H 9.584930 1.887935 3.267461 155 H 13.068862 3.393249 9.710234 156 H 12.590710 1.665909 9.595543 157 H 12.332981 2.561668 11.129483 158 H 11.107461 8.038868 11.852914 159 H 10.227507 7.358191 13.270186 160 H 9.721149 8.931887 12.546274 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.761E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.116490 Norm of Displacement of Cartesian Coordinates: 0.170155 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 213 -18979.0185046 -0.0001235 0.000753 0.023827 Step 213 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.123516E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.752695E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.238270E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608910Ha -20.4265000Ha 1.49E-02 94.0m 1 Ef -18978.601958Ha -20.4195477Ha 1.16E-02 94.1m 2 Ef -18978.610027Ha -20.4276169Ha 2.57E-03 94.1m 3 Ef -18978.609277Ha -20.4268675Ha 1.24E-03 94.1m 4 Ef -18978.609169Ha -20.4267593Ha 8.61E-04 94.1m 5 Ef -18978.609126Ha -20.4267162Ha 5.86E-04 94.1m 6 Ef -18978.609118Ha -20.4267078Ha 9.17E-05 94.2m 7 Ef -18978.609138Ha -20.4267275Ha 4.09E-05 94.2m 8 Ef -18978.609143Ha -20.4267332Ha 2.02E-05 94.2m 9 Ef -18978.609145Ha -20.4267349Ha 1.15E-05 94.2m 10 Ef -18978.609146Ha -20.4267356Ha 6.19E-06 94.2m 11 Ef -18978.609146Ha -20.4267359Ha 2.58E-06 94.3m 12 Ef -18978.609146Ha -20.4267360Ha 1.31E-06 94.3m 13 Ef -18978.609146Ha -20.4267362Ha 7.96E-07 94.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16889Ha -4.596eV Energy of Lowest Unoccupied Molecular Orbital: -0.12016Ha -3.270eV 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 16.533252 20.901169 17.324067 0.000315 0.000519 -0.000532 df S 14.493345 21.437657 21.420976 0.000316 -0.002054 0.000397 df Au 16.864903 20.793964 8.584295 -0.000101 -0.000559 -0.000293 df S 14.355085 21.230597 4.728985 -0.000344 -0.000000 -0.000008 df Au 18.221555 24.053359 13.021184 -0.001957 0.000644 -0.000054 df Au 21.966183 26.362425 16.093962 0.000238 0.002016 0.002291 df Au 13.923265 25.444683 10.184997 0.000008 0.001641 0.000360 df Au 14.437194 15.398624 12.608673 -0.000339 -0.001126 -0.000089 df Au 10.577702 17.507327 15.632562 -0.002899 -0.003071 0.000122 df Au 15.373308 10.948136 9.875225 -0.004496 -0.003037 -0.000102 df Au 23.344460 22.210754 13.284083 0.000672 0.000361 -0.000995 df Au 26.792694 19.787445 16.235154 -0.006526 0.001458 -0.001198 df Au 22.355667 26.470342 10.651496 -0.000050 -0.003372 -0.000300 df Au 27.498322 19.558509 10.936878 0.005979 -0.001572 0.000877 df Au 13.493737 20.832577 12.793508 -0.000129 0.000419 -0.003063 df S 8.211778 15.310796 18.805865 -0.000320 0.000261 0.000722 df S 31.174560 18.056671 8.754256 0.000284 -0.000190 -0.000003 df Au 23.784208 16.450275 13.241044 0.000606 0.001417 -0.000984 df Au 21.572498 19.204277 17.711123 -0.000507 0.000076 0.001144 df S 22.806006 21.253604 21.697262 0.000476 0.000077 -0.000253 df Au 22.116167 19.481064 8.840746 0.000255 0.000125 0.000032 df S 23.845802 21.508378 5.082036 -0.000459 -0.000208 -0.000102 df Au 23.421296 12.046722 16.296392 0.003808 -0.002600 0.003014 df S 22.110023 30.473710 8.486238 0.000219 0.000328 0.000078 df S 21.138250 30.016320 18.656505 -0.000154 0.000341 -0.000834 df Au 19.555175 12.831285 12.887239 -0.001733 -0.001372 -0.001874 df S 26.745304 11.088600 19.209930 0.000799 0.000108 -0.001047 df Au 24.079033 11.749189 10.846168 -0.004825 0.002546 -0.000199 df S 27.783536 9.850754 9.005542 0.000076 0.000156 -0.000332 df S 31.031909 18.710330 17.711837 -0.000047 -0.000374 -0.000001 df Au 15.496247 10.723517 15.187384 0.004969 0.003945 -0.000528 df S 12.206461 7.757767 16.368957 -0.000139 0.000142 0.000474 df S 12.643426 8.754465 6.976101 0.000400 0.000048 -0.000152 df S 13.329792 29.293914 7.838961 -0.000264 -0.000424 0.000008 df Au 17.599295 15.573691 17.252888 0.002204 -0.001912 -0.000237 df S 16.925834 13.393306 21.229901 -0.001032 0.001195 0.000286 df Au 18.340449 15.676999 8.520511 -0.000365 0.000107 0.000329 df S 19.608648 13.346566 4.741992 0.000352 -0.000044 0.000221 df Au 13.612247 25.316747 15.522322 0.000139 -0.001608 0.000330 df Au 10.330761 17.786026 10.259085 0.004591 0.003308 0.000248 df S 7.026119 15.532767 8.096990 0.000100 0.000067 0.000310 df S 12.451081 29.575509 16.819940 -0.000562 0.000701 -0.000132 df Au 10.212609 11.533233 17.585792 -0.000159 -0.000458 -0.000784 df Au 9.876467 12.202779 7.468703 -0.000048 0.000229 0.000132 df Au 16.790152 29.727773 17.798894 0.000834 -0.000036 -0.000217 df Au 17.718448 29.854568 8.215830 -0.000222 0.000137 0.000092 df Au 28.835863 14.951557 18.597266 -0.000491 0.000365 -0.000328 df Au 29.389981 13.985584 8.770368 -0.000301 -0.000108 0.000242 df Au 20.212864 9.670154 7.186906 -0.000397 -0.000120 -0.000083 df S 20.800428 5.715114 9.152799 0.000168 0.000443 -0.000098 df Au 20.353553 6.246918 13.533531 0.000022 -0.000131 0.000021 df Au 19.001534 9.819963 19.515162 0.000033 -0.000254 0.000234 df S 20.104839 5.791156 17.942059 -0.000087 0.000178 -0.000293 df Au 26.463948 24.128900 7.564457 0.000076 0.000224 -0.000220 df S 29.818259 26.305158 9.539163 0.000087 -0.000087 0.000136 df Au 29.069933 26.236552 13.906432 -0.000023 0.000016 0.000171 df Au 25.724385 23.988706 19.751339 -0.000168 0.000255 0.000401 df S 29.079552 26.532710 18.324774 -0.000206 -0.000195 -0.000196 df Au 10.623811 22.273412 6.927954 0.000081 0.000257 0.000116 df S 6.705842 23.441777 8.718619 0.000052 -0.000468 0.000154 df Au 7.180833 23.408792 13.134410 0.000056 0.000256 -0.000279 df Au 10.718687 22.588030 19.353939 0.000402 0.002722 -0.000023 df S 6.830765 23.797016 17.536387 -0.001418 -0.001395 -0.000436 df Au 18.860271 18.583425 13.095591 0.001313 -0.001762 0.002993 df C 6.479811 16.913391 4.960136 0.000101 -0.000156 -0.000174 df C 13.988163 9.154652 3.800964 -0.000008 0.000008 0.000056 df C 9.715595 16.072043 21.840217 -0.000064 0.000013 -0.000514 df C 13.007488 6.148345 19.339870 -0.000050 -0.000042 0.000006 df C 4.490777 21.455246 18.544978 0.000116 0.000140 -0.000040 df C 6.341897 26.804792 7.930200 -0.000184 0.000413 -0.000157 df C 13.920982 17.977560 3.599005 0.000102 0.000087 -0.000117 df C 15.881551 24.341185 22.726767 0.000213 0.001356 0.000807 df C 10.808593 29.519724 19.881801 -0.000176 0.000078 0.000508 df C 21.452015 29.106301 21.994706 0.000024 0.000097 0.000418 df C 23.177617 30.159290 5.195847 -0.000113 -0.000032 -0.000056 df C 12.918565 28.455763 4.491476 0.000046 0.000043 0.000104 df C 21.259586 23.458492 3.855166 0.000326 0.000186 0.000152 df C 29.412764 29.654847 8.738760 -0.000094 -0.000118 -0.000109 df C 28.228960 29.829864 18.966458 0.000147 -0.000040 0.000008 df C 24.825727 19.105711 23.532483 0.000277 0.000434 0.000134 df C 31.731073 20.209435 20.763378 0.000388 0.000076 0.000103 df C 25.455630 11.248606 22.426672 0.000667 0.000313 0.000021 df C 27.117981 8.869735 5.744722 0.000041 -0.000105 0.000003 df C 30.920650 19.114659 5.455152 0.000025 -0.000124 -0.000214 df C 22.765650 14.523724 3.929828 -0.000220 0.000144 -0.000003 df C 18.023641 3.853298 8.220330 -0.000022 -0.000157 -0.000059 df C 23.319929 4.994421 18.958126 0.000166 0.000134 0.000282 df C 19.161337 15.007272 23.320391 -0.000111 0.000012 -0.000115 df H 5.372599 15.557746 3.847284 0.000035 -0.000008 0.000011 df H 8.254818 17.352935 3.994818 -0.000008 0.000177 0.000069 df H 5.393555 18.656881 5.244385 -0.000126 0.000003 -0.000004 df H 12.554098 8.548448 2.430158 -0.000016 -0.000014 0.000004 df H 15.661969 7.936019 3.669590 -0.000029 -0.000020 -0.000020 df H 14.539105 11.116967 3.443325 -0.000015 0.000000 0.000001 df H 11.776665 15.925119 21.719733 0.000019 -0.000040 0.000069 df H 8.989445 14.744046 23.259187 0.000010 -0.000010 0.000132 df H 9.177801 18.013469 22.338750 -0.000004 -0.000034 0.000022 df H 14.380425 4.662194 18.889239 0.000012 -0.000043 -0.000020 df H 11.266940 5.304302 20.089299 0.000007 -0.000030 0.000001 df H 13.827367 7.451535 20.722224 0.000030 -0.000016 -0.000003 df H 4.330228 21.591475 20.607934 0.000024 0.000153 0.000006 df H 5.039561 19.535671 17.997661 -0.000042 0.000141 0.000014 df H 2.683911 21.969965 17.667309 -0.000004 0.000178 0.000111 df H 4.574990 27.460738 8.794708 0.000005 -0.000081 -0.000070 df H 6.204962 26.953019 5.866132 0.000109 -0.000072 -0.000026 df H 7.938609 27.922734 8.630294 -0.000010 -0.000033 -0.000043 df H 13.305817 16.721506 5.127574 0.000050 -0.000047 0.000022 df H 15.744854 17.323486 2.860879 -0.000004 -0.000033 0.000097 df H 12.514079 18.010193 2.075140 -0.000069 -0.000030 0.000082 df H 16.014929 25.824805 21.281175 0.000171 -0.000188 -0.000214 df H 17.785808 23.829634 23.372482 0.000032 -0.000149 -0.000169 df H 14.727568 24.973649 24.329157 0.000130 -0.000225 -0.000112 df H 11.634740 28.128153 21.170841 0.000005 -0.000058 -0.000047 df H 8.831820 29.019180 19.508242 0.000024 -0.000005 -0.000045 df H 10.922929 31.420435 20.703470 -0.000025 -0.000032 -0.000089 df H 20.545871 30.571411 23.148683 0.000005 -0.000025 -0.000059 df H 23.477545 29.010028 22.427964 -0.000041 -0.000103 -0.000109 df H 20.590423 27.264157 22.363138 0.000040 -0.000030 -0.000008 df H 22.796568 31.959218 4.238881 -0.000008 -0.000006 0.000041 df H 22.202479 28.621839 4.222657 0.000048 0.000054 0.000045 df H 25.215478 29.785495 5.208318 0.000053 0.000065 0.000030 df H 10.997173 27.713705 4.256286 0.000021 0.000028 -0.000027 df H 14.280852 27.021922 3.883738 -0.000003 -0.000022 0.000024 df H 13.151124 30.187800 3.374080 -0.000035 0.000025 0.000015 df H 22.047292 24.707356 2.399415 0.000052 -0.000090 -0.000011 df H 20.354825 24.555229 5.361298 -0.000073 -0.000050 0.000018 df H 19.859628 22.186736 3.005309 -0.000079 -0.000021 -0.000032 df H 29.598750 29.838315 6.681636 0.000048 -0.000019 0.000043 df H 30.941023 30.705568 9.666479 0.000020 0.000000 0.000024 df H 27.576256 30.372412 9.372087 0.000041 0.000023 0.000062 df H 26.424668 30.338533 18.087444 -0.000061 -0.000011 0.000022 df H 29.752147 31.019764 18.215288 -0.000094 -0.000003 -0.000060 df H 28.118647 30.063055 21.023916 -0.000109 -0.000011 -0.000018 df H 23.578310 17.879462 24.645937 -0.000024 -0.000125 -0.000094 df H 25.998535 20.227574 24.821953 -0.000086 -0.000044 -0.000045 df H 26.016652 17.951869 22.283831 -0.000134 -0.000169 0.000015 df H 32.389984 22.131700 20.357072 -0.000074 -0.000042 -0.000031 df H 33.232547 19.120730 21.690370 -0.000043 -0.000024 -0.000000 df H 30.061535 20.304640 21.980725 -0.000105 0.000088 -0.000002 df H 24.070037 9.718177 22.634945 -0.000283 0.000147 -0.000082 df H 24.522512 13.057637 22.775346 -0.000284 -0.000213 -0.000056 df H 27.021302 10.981016 23.760830 0.000017 -0.000171 -0.000022 df H 26.050817 7.095830 5.848430 -0.000012 0.000044 0.000002 df H 28.930696 8.558534 4.787957 -0.000002 0.000065 -0.000014 df H 26.008591 10.287088 4.728468 -0.000002 0.000014 0.000000 df H 31.304009 21.152596 5.430808 -0.000035 0.000053 0.000015 df H 29.038838 18.754865 4.672642 0.000019 0.000065 0.000050 df H 32.361422 18.107943 4.353037 0.000019 0.000041 0.000028 df H 24.005466 14.582712 5.589154 0.000066 -0.000112 -0.000018 df H 22.551104 16.439422 3.168986 0.000022 -0.000017 0.000044 df H 23.553521 13.272052 2.475117 0.000051 -0.000028 -0.000027 df H 16.261794 4.810624 8.735649 -0.000009 0.000050 -0.000046 df H 18.146590 2.018727 9.179876 -0.000018 0.000052 0.000015 df H 18.113721 3.576529 6.167072 0.000036 -0.000027 -0.000001 df H 24.692719 6.414730 18.340734 -0.000035 -0.000103 -0.000094 df H 23.783778 3.151379 18.128069 0.000032 0.000002 -0.000094 df H 23.306169 4.847824 21.026334 -0.000030 -0.000038 -0.000071 df H 20.997298 15.194619 22.392194 -0.000014 -0.000002 -0.000014 df H 19.337356 13.923527 25.079884 0.000036 -0.000025 0.000009 df H 18.383862 16.893401 23.699894 -0.000002 -0.000078 0.000045 df binding energy -20.8362033Ha -566.98218eV -13075.176kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1063461Ha Electrostatic = 5.0266562Ha Exchange-correlation = 7.3470313Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4094670Ha ===================== Total DFT-D energy = -18979.0186133Ha Total Energy Binding E Time Iter Ef -18979.018613Ha -20.8362033Ha 94.4m 15 Df binding energy extrapolated to T=0K -20.8362033 Ha -566.98218 eV Evaluating last optimization step: Predicted energy change = -0.761E-04 Ha Actual energy change = -0.109E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.749020 11.060422 9.167501 2 S 7.669548 11.344320 11.335492 3 Au 8.924522 11.003692 4.542613 4 S 7.596384 11.234748 2.502471 5 Au 9.642432 12.728490 6.890514 6 Au 11.624004 13.950395 8.516558 7 Au 7.367874 13.464746 5.389668 8 Au 7.639834 8.148601 6.672222 9 Au 5.597479 9.264478 8.272396 10 Au 8.135204 5.793504 5.225744 11 Au 12.353356 11.753425 7.029634 12 Au 14.178083 10.471065 8.591273 13 Au 11.830109 14.007502 5.636529 14 Au 14.551485 10.349917 5.787547 15 Au 7.140578 11.024125 6.770033 16 S 4.345486 8.102124 9.951635 17 S 16.496867 9.555179 4.632553 18 Au 12.586061 8.705111 7.006859 19 Au 11.415674 10.162466 9.372323 20 S 12.068418 11.246923 11.481697 21 Au 11.703371 10.308935 4.678321 22 S 12.618655 11.381744 2.689297 23 Au 12.394016 6.374851 8.623679 24 S 11.700120 16.125993 4.490724 25 S 11.185880 15.883953 9.872597 26 Au 10.348153 6.790023 6.819633 27 S 14.153005 5.867834 10.165457 28 Au 12.742076 6.217403 5.739545 29 S 14.702414 5.212795 4.765527 30 S 16.421379 9.901080 9.372701 31 Au 8.200261 5.674641 8.036818 32 S 6.459381 4.105234 8.662079 33 S 6.690613 4.632663 3.691594 34 S 7.053822 15.501672 4.148199 35 Au 9.313146 8.241242 9.129835 36 S 8.956766 7.087432 11.234380 37 Au 9.705348 8.295911 4.508860 38 S 10.376450 7.062698 2.509354 39 Au 7.203291 13.397045 8.214059 40 Au 5.466803 9.411960 5.428874 41 S 3.718062 8.219586 4.284742 42 S 6.588828 15.650685 8.900729 43 Au 5.404280 6.103124 9.306001 44 Au 5.226401 6.457432 3.952267 45 Au 8.884966 15.731260 9.418769 46 Au 9.376199 15.798357 4.347630 47 Au 15.259281 7.912023 9.841249 48 Au 15.552508 7.400852 4.641079 49 Au 10.696187 5.117225 3.803147 50 S 11.007113 3.024308 4.843453 51 Au 10.770636 3.305727 7.161636 52 Au 10.055179 5.196500 10.326979 53 S 10.639023 3.064548 9.494529 54 Au 14.004118 12.768464 4.002938 55 S 15.779143 13.920090 5.047908 56 Au 15.383146 13.883785 7.358967 57 Au 13.612758 12.694277 10.451959 58 S 15.388236 14.040505 9.697053 59 Au 5.621878 11.786582 3.666115 60 S 3.548579 12.404854 4.613694 61 Au 3.799933 12.387399 6.950430 62 Au 5.672085 11.953071 10.241664 63 S 3.614685 12.592839 9.279856 64 Au 9.980426 9.833925 6.929888 65 C 3.428968 8.950181 2.624791 66 C 7.402217 4.844433 2.011383 67 C 5.141271 8.504959 11.557345 68 C 6.883266 3.253564 10.234218 69 C 2.376417 11.353627 9.813580 70 C 3.355987 14.184485 4.196481 71 C 7.366667 9.513315 1.904511 72 C 8.404155 12.880801 12.026487 73 C 5.719661 15.621165 10.520996 74 C 11.351918 15.402391 11.639097 75 C 12.265067 15.959609 2.749524 76 C 6.836210 15.058141 2.376787 77 C 11.250088 12.413699 2.040066 78 C 15.564565 15.692669 4.624352 79 C 14.938122 15.785284 10.036618 80 C 13.137209 10.110307 12.452854 81 C 16.791361 10.694373 10.987506 82 C 13.470539 5.952506 11.867684 83 C 14.350218 4.693662 3.039976 84 C 16.362503 10.115042 2.886742 85 C 12.047063 7.685624 2.079575 86 C 9.537700 2.039077 4.350011 87 C 12.340375 2.642934 10.032208 88 C 10.139743 7.941506 12.340619 89 H 2.843057 8.232805 2.035895 90 H 4.368262 9.182778 2.113967 91 H 2.854147 9.872796 2.775209 92 H 6.643342 4.523644 1.285984 93 H 8.287957 4.199560 1.941863 94 H 7.693763 5.882845 1.822129 95 H 6.231943 8.427210 11.493588 96 H 4.757009 7.802213 12.308232 97 H 4.856683 9.532318 11.821157 98 H 7.609793 2.467127 9.995755 99 H 5.962208 2.806916 10.630799 100 H 7.317128 3.943183 10.965729 101 H 2.291458 11.425717 10.905249 102 H 2.666821 10.337832 9.523952 103 H 1.420265 11.626005 9.349137 104 H 2.420980 14.531597 4.653959 105 H 3.283524 14.262923 3.104223 106 H 4.200931 14.776075 4.566955 107 H 7.041135 8.848640 2.713395 108 H 8.331818 9.167194 1.513912 109 H 6.622165 9.530583 1.098117 110 H 8.474736 13.665898 11.261513 111 H 9.411844 12.610099 12.368185 112 H 7.793493 13.215486 12.874436 113 H 6.156839 14.884778 11.203127 114 H 4.673598 15.356289 10.323317 115 H 5.780165 16.626978 10.955804 116 H 10.872407 16.177694 12.249755 117 H 12.423782 15.351446 11.868367 118 H 10.895983 14.427571 11.834063 119 H 12.063424 16.912090 2.243119 120 H 11.749046 15.146025 2.234534 121 H 13.343457 15.761805 2.756123 122 H 5.819454 14.665461 2.252329 123 H 7.557101 14.299385 2.055186 124 H 6.959275 15.974696 1.785486 125 H 11.666925 13.074570 1.269716 126 H 10.771309 12.994068 2.837077 127 H 10.509262 11.740715 1.590341 128 H 15.662984 15.789756 3.535769 129 H 16.373284 16.248687 5.115281 130 H 14.592726 16.072388 4.959495 131 H 13.983332 16.054460 9.571463 132 H 15.744158 16.414952 9.639115 133 H 14.879747 15.908684 11.125377 134 H 12.477105 9.461404 13.042068 135 H 13.757832 10.703971 13.135212 136 H 13.767420 9.499720 11.792096 137 H 17.140042 11.711591 10.772499 138 H 17.585906 10.118254 11.478049 139 H 15.907879 10.744753 11.631699 140 H 12.737315 5.142638 11.977897 141 H 12.976755 6.909804 12.052194 142 H 14.299057 5.810904 12.573690 143 H 13.785499 3.754951 3.094856 144 H 15.309465 4.528981 2.533678 145 H 13.763154 5.443693 2.502198 146 H 16.565368 11.193472 2.873860 147 H 15.366691 9.924647 2.472656 148 H 17.124927 9.582311 2.303528 149 H 12.703145 7.716839 2.957653 150 H 11.933530 8.699368 1.676955 151 H 12.463987 7.023267 1.309776 152 H 8.605371 2.545672 4.622706 153 H 9.602762 1.068265 4.857781 154 H 9.585368 1.892618 3.263474 155 H 13.066824 3.394529 9.705499 156 H 12.585833 1.667638 9.592961 157 H 12.333094 2.565358 11.126657 158 H 11.111292 8.040646 11.849439 159 H 10.232888 7.368013 13.271703 160 H 9.728321 8.939603 12.541444 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.721E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.123518 Norm of Displacement of Cartesian Coordinates: 0.166613 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 214 -18979.0186133 -0.0001088 0.000719 0.025387 Step 214 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.108758E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.719257E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.253867E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.608952Ha -20.4265420Ha 1.49E-02 94.5m 1 Ef -18978.602006Ha -20.4195963Ha 1.16E-02 94.5m 2 Ef -18978.610070Ha -20.4276599Ha 2.57E-03 94.5m 3 Ef -18978.609325Ha -20.4269147Ha 1.24E-03 94.5m 4 Ef -18978.609217Ha -20.4268068Ha 8.60E-04 94.6m 5 Ef -18978.609175Ha -20.4267645Ha 5.88E-04 94.6m 6 Ef -18978.609166Ha -20.4267562Ha 9.15E-05 94.6m 7 Ef -18978.609186Ha -20.4267764Ha 3.96E-05 94.6m 8 Ef -18978.609191Ha -20.4267809Ha 1.88E-05 94.6m 9 Ef -18978.609192Ha -20.4267823Ha 1.09E-05 94.7m 10 Ef -18978.609193Ha -20.4267831Ha 6.55E-06 94.7m 11 Ef -18978.609194Ha -20.4267841Ha 2.48E-06 94.7m 12 Ef -18978.609195Ha -20.4267846Ha 1.06E-06 94.7m 13 Ef -18978.609195Ha -20.4267847Ha 6.54E-07 94.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16889Ha -4.596eV Energy of Lowest Unoccupied Molecular Orbital: -0.12017Ha -3.270eV 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 16.547379 20.903998 17.327737 0.000460 0.000547 -0.000426 df S 14.493772 21.431846 21.417395 0.000721 -0.001123 0.000627 df Au 16.865348 20.794891 8.589340 -0.000135 -0.000559 -0.000455 df S 14.347753 21.233178 4.742269 -0.000326 -0.000048 0.000172 df Au 18.224907 24.047434 13.023449 -0.002210 0.000544 0.000036 df Au 21.972837 26.364470 16.083403 0.000158 0.002051 0.002171 df Au 13.925188 25.435478 10.190685 0.000150 0.001298 0.000450 df Au 14.438254 15.401609 12.611529 -0.000180 -0.001225 -0.000154 df Au 10.566018 17.503632 15.630434 -0.002938 -0.002928 0.000185 df Au 15.381877 10.955584 9.877836 -0.004531 -0.002980 -0.000011 df Au 23.351509 22.209917 13.278774 0.000759 0.000156 -0.001016 df Au 26.805626 19.794623 16.230138 -0.006352 0.001413 -0.001295 df Au 22.353764 26.470646 10.643279 0.000015 -0.003135 -0.000496 df Au 27.506618 19.559625 10.934793 0.005915 -0.001547 0.000981 df Au 13.489442 20.828830 12.803379 -0.000190 0.000686 -0.002837 df S 8.197462 15.299263 18.797740 -0.000516 0.000033 0.000482 df S 31.177989 18.057530 8.743655 0.000284 -0.000083 -0.000228 df Au 23.793208 16.454123 13.240672 0.000621 0.001420 -0.001023 df Au 21.586063 19.198478 17.709398 -0.000465 -0.000027 0.001217 df S 22.806395 21.254275 21.694368 0.000350 -0.000033 -0.000272 df Au 22.120186 19.482688 8.838263 0.000233 0.000164 0.000197 df S 23.858204 21.507961 5.078574 -0.000214 -0.000051 -0.000234 df Au 23.424320 12.051915 16.301705 0.003822 -0.002645 0.003058 df S 22.107471 30.472491 8.476149 -0.000148 0.000289 -0.000059 df S 21.144483 30.019916 18.643101 -0.000101 0.000370 -0.000866 df Au 19.559896 12.841440 12.895683 -0.001551 -0.001219 -0.001750 df S 26.746263 11.093706 19.214521 0.000742 0.000195 -0.001081 df Au 24.079588 11.751973 10.849757 -0.004865 0.002656 -0.000116 df S 27.784429 9.851621 9.008537 0.000177 0.000033 -0.000204 df S 31.037643 18.712940 17.714864 -0.000084 -0.000315 -0.000291 df Au 15.495848 10.728320 15.188542 0.004649 0.003778 -0.000481 df S 12.210005 7.758116 16.358233 -0.000084 0.000338 0.000331 df S 12.645768 8.758430 6.987330 0.000398 0.000164 -0.000176 df S 13.330886 29.290688 7.848959 -0.000120 -0.000219 -0.000077 df Au 17.601305 15.579161 17.258031 0.002268 -0.001769 -0.000158 df S 16.927536 13.398668 21.234148 -0.001071 0.001103 0.000183 df Au 18.345286 15.681065 8.522661 -0.000466 0.000316 0.000493 df S 19.609098 13.350157 4.739346 0.000420 -0.000057 0.000095 df Au 13.620567 25.309023 15.529620 0.000250 -0.001682 0.000263 df Au 10.329607 17.782715 10.256678 0.004474 0.003226 0.000153 df S 7.025320 15.535778 8.084838 0.000148 -0.000036 0.000245 df S 12.457609 29.570020 16.811340 -0.000549 0.000585 0.000087 df Au 10.210406 11.529899 17.575195 -0.000075 -0.000450 -0.000849 df Au 9.875201 12.203159 7.471556 -0.000039 0.000150 0.000168 df Au 16.795944 29.725367 17.789449 0.000796 -0.000081 -0.000171 df Au 17.718562 29.851750 8.217133 -0.000064 0.000139 0.000178 df Au 28.837181 14.956926 18.606458 -0.000505 0.000344 -0.000158 df Au 29.392431 13.986428 8.766837 -0.000260 -0.000075 0.000253 df Au 20.213921 9.673388 7.184309 -0.000411 -0.000202 -0.000051 df S 20.799456 5.718799 9.150946 0.000155 0.000459 -0.000169 df Au 20.351274 6.251344 13.532194 0.000086 -0.000131 0.000132 df Au 19.002530 9.827228 19.516115 0.000073 -0.000196 0.000261 df S 20.100863 5.798180 17.940601 -0.000228 0.000246 -0.000314 df Au 26.466049 24.131161 7.569411 0.000102 0.000238 -0.000112 df S 29.819585 26.307524 9.544403 0.000090 -0.000287 0.000095 df Au 29.075499 26.241176 13.912553 0.000007 0.000019 0.000102 df Au 25.729725 23.989909 19.752999 -0.000147 0.000249 0.000412 df S 29.086436 26.537619 18.331545 -0.000104 -0.000002 -0.000188 df Au 10.613495 22.276090 6.935289 0.000149 0.000235 -0.000013 df S 6.693616 23.443891 8.725156 -0.000070 -0.000402 0.000214 df Au 7.169260 23.408457 13.140548 -0.000084 0.000286 -0.000152 df Au 10.714929 22.582934 19.357388 -0.000025 0.002652 0.000029 df S 6.830125 23.792790 17.542017 -0.001173 -0.001544 -0.000480 df Au 18.864501 18.581505 13.096908 0.001191 -0.001857 0.003033 df C 6.492099 16.913504 4.943913 0.000008 -0.000105 -0.000204 df C 13.983247 9.152193 3.808597 -0.000065 -0.000016 0.000079 df C 9.699711 16.068436 21.833253 0.000014 0.000090 -0.000184 df C 13.010531 6.149386 19.330420 -0.000002 -0.000083 0.000021 df C 4.493678 21.449711 18.551527 0.000430 0.000381 -0.000183 df C 6.332746 26.807757 7.940377 0.000011 0.000398 -0.000170 df C 13.914007 17.980842 3.612013 0.000119 0.000168 0.000098 df C 15.877243 24.323469 22.736200 -0.000094 0.000353 0.000010 df C 10.811282 29.528305 19.869401 -0.000142 0.000104 0.000224 df C 21.454635 29.111183 21.981421 -0.000047 0.000047 0.000208 df C 23.175118 30.148354 5.187382 -0.000014 0.000053 0.000142 df C 12.915825 28.453737 4.501731 0.000079 0.000063 0.000150 df C 21.263301 23.443543 3.845140 0.000084 0.000161 0.000162 df C 29.408918 29.657882 8.745980 -0.000140 -0.000032 0.000025 df C 28.234517 29.833089 18.978098 0.000092 -0.000032 -0.000031 df C 24.820711 19.111321 23.541743 0.000210 0.000125 0.000043 df C 31.731723 20.209753 20.769360 0.000267 0.000049 0.000083 df C 25.456073 11.243824 22.430960 0.000101 0.000133 -0.000325 df C 27.115189 8.869344 5.747606 -0.000063 -0.000132 -0.000215 df C 30.918392 19.114167 5.445940 0.000001 -0.000044 0.000050 df C 22.764707 14.525997 3.918535 -0.000059 0.000066 -0.000071 df C 18.023148 3.857086 8.216360 -0.000076 -0.000147 -0.000098 df C 23.316661 4.997549 18.952152 0.000178 0.000082 0.000146 df C 19.168067 15.015752 23.317904 -0.000061 0.000028 -0.000066 df H 5.377070 15.562485 3.833294 0.000102 -0.000032 -0.000024 df H 8.271355 17.336172 3.979233 -0.000014 0.000180 0.000057 df H 5.418942 18.665835 5.222840 -0.000113 0.000019 0.000005 df H 12.545991 8.543199 2.442488 -0.000020 -0.000020 0.000023 df H 15.656996 7.933610 3.675739 -0.000018 -0.000008 -0.000024 df H 14.533520 11.113816 3.446164 -0.000009 0.000003 0.000014 df H 11.761211 15.929737 21.711192 0.000021 -0.000024 0.000046 df H 8.979883 14.738969 23.253816 0.000052 0.000010 0.000105 df H 9.154627 18.008523 22.328675 -0.000009 -0.000042 -0.000025 df H 14.385301 4.664876 18.880458 0.000014 -0.000017 -0.000027 df H 11.270704 5.304117 20.080281 0.000008 -0.000029 0.000061 df H 13.828604 7.453866 20.712590 0.000015 -0.000018 0.000000 df H 4.332127 21.585570 20.614597 -0.000048 0.000132 0.000028 df H 5.043847 19.530031 18.004961 -0.000051 0.000063 0.000007 df H 2.684530 21.959782 17.675501 -0.000076 0.000108 0.000167 df H 4.566648 27.464021 8.806536 -0.000035 -0.000101 -0.000103 df H 6.192282 26.958149 5.876759 -0.000009 -0.000083 0.000007 df H 7.930734 27.923519 8.640768 -0.000030 -0.000062 -0.000003 df H 13.296361 16.724334 5.139215 0.000000 -0.000048 0.000008 df H 15.738160 17.326197 2.874710 0.000006 -0.000035 0.000036 df H 12.509230 18.014035 2.085958 -0.000077 -0.000042 0.000021 df H 16.015879 25.815301 21.299875 0.000060 -0.000171 -0.000121 df H 17.778528 23.809906 23.390718 0.000080 -0.000186 0.000085 df H 14.720250 24.952030 24.338645 0.000176 -0.000169 0.000018 df H 11.630935 28.138054 21.164315 0.000030 -0.000094 -0.000017 df H 8.833223 29.033809 19.494958 0.000036 0.000044 -0.000040 df H 10.931414 31.431196 20.685164 -0.000007 -0.000027 -0.000121 df H 20.540847 30.573404 23.133130 0.000033 -0.000001 -0.000059 df H 23.479435 29.024855 22.420987 -0.000029 -0.000047 -0.000058 df H 20.599722 27.265595 22.349397 0.000033 -0.000057 0.000023 df H 22.802518 31.947500 4.225605 -0.000044 -0.000025 0.000000 df H 22.193583 28.613218 4.216614 0.000036 0.000025 0.000003 df H 25.211107 29.764339 5.201414 0.000031 0.000019 0.000031 df H 10.994676 27.710029 4.269012 0.000002 0.000020 -0.000019 df H 14.278454 27.021037 3.891909 0.000016 -0.000017 0.000017 df H 13.145441 30.185769 3.383740 -0.000031 0.000003 -0.000017 df H 22.047081 24.698107 2.392167 0.000069 -0.000068 0.000004 df H 20.348806 24.534024 5.349591 -0.000047 -0.000097 -0.000010 df H 19.874674 22.162629 2.990730 -0.000004 -0.000038 -0.000104 df H 29.592036 29.842917 6.688602 0.000049 0.000014 0.000017 df H 30.937357 30.710233 9.671573 0.000066 0.000008 -0.000034 df H 27.571688 30.372094 9.380925 0.000022 -0.000002 0.000024 df H 26.428943 30.341881 18.101921 -0.000049 -0.000031 0.000043 df H 29.756135 31.024963 18.227012 -0.000094 -0.000016 -0.000027 df H 28.127403 30.063073 21.036157 -0.000052 -0.000028 0.000005 df H 23.570702 17.889894 24.657468 -0.000010 0.000006 0.000036 df H 25.988800 20.238334 24.831333 -0.000131 -0.000016 0.000016 df H 26.016279 17.955703 22.299393 -0.000112 -0.000054 -0.000002 df H 32.393928 22.132168 20.368187 -0.000012 0.000011 0.000021 df H 33.230542 19.118575 21.698100 -0.000014 -0.000026 0.000032 df H 30.059999 20.303852 21.983852 -0.000112 0.000045 0.000040 df H 24.083812 9.702160 22.642182 -0.000101 0.000068 -0.000023 df H 24.514523 13.047796 22.783056 -0.000075 -0.000123 0.000049 df H 27.025415 10.987928 23.764025 0.000114 -0.000073 0.000078 df H 26.046844 7.096500 5.853881 0.000026 0.000066 0.000035 df H 28.927158 8.555952 4.790255 -0.000004 0.000044 0.000009 df H 26.006535 10.287724 4.732136 0.000015 0.000024 0.000024 df H 31.305103 21.151412 5.419317 0.000010 0.000034 0.000013 df H 29.035116 18.755541 4.666230 0.000028 -0.000001 -0.000003 df H 32.355158 18.104495 4.340946 0.000008 -0.000002 -0.000007 df H 24.008583 14.584989 5.574723 0.000018 -0.000054 0.000003 df H 22.548089 16.442099 3.159256 0.000007 -0.000014 0.000048 df H 23.546480 13.274780 2.460302 -0.000017 0.000001 -0.000071 df H 16.260932 4.810987 8.736752 0.000000 0.000037 -0.000007 df H 18.149277 2.019826 9.170399 -0.000019 0.000038 -0.000013 df H 18.112023 3.586039 6.162339 0.000059 -0.000021 0.000013 df H 24.689857 6.415919 18.331384 -0.000072 -0.000081 -0.000028 df H 23.775778 3.152678 18.123586 -0.000000 -0.000017 -0.000068 df H 23.308583 4.853732 21.020736 0.000056 -0.000011 -0.000032 df H 21.003216 15.195112 22.386537 -0.000038 0.000015 -0.000045 df H 19.343389 13.938318 25.081513 0.000046 -0.000031 0.000044 df H 18.395458 16.905251 23.689995 0.000026 -0.000062 -0.000017 df binding energy -20.8363065Ha -566.98499eV -13075.241kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1015499Ha Electrostatic = 5.0212554Ha Exchange-correlation = 7.3475875Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4095218Ha ===================== Total DFT-D energy = -18979.0187166Ha Total Energy Binding E Time Iter Ef -18979.018717Ha -20.8363065Ha 94.8m 15 Df binding energy extrapolated to T=0K -20.8363065 Ha -566.98499 eV Evaluating last optimization step: Predicted energy change = -0.721E-04 Ha Actual energy change = -0.103E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.756496 11.061919 9.169444 2 S 7.669774 11.341245 11.333597 3 Au 8.924758 11.004182 4.545283 4 S 7.592504 11.236114 2.509501 5 Au 9.644205 12.725354 6.891712 6 Au 11.627525 13.951477 8.510970 7 Au 7.368892 13.459875 5.392678 8 Au 7.640395 8.150181 6.673734 9 Au 5.591296 9.262523 8.271270 10 Au 8.139739 5.797446 5.227126 11 Au 12.357086 11.752982 7.026825 12 Au 14.184926 10.474863 8.588619 13 Au 11.829103 14.007663 5.632181 14 Au 14.555875 10.350508 5.786443 15 Au 7.138305 11.022142 6.775256 16 S 4.337910 8.096022 9.947335 17 S 16.498682 9.555633 4.626943 18 Au 12.590823 8.707147 7.006662 19 Au 11.422853 10.159397 9.371410 20 S 12.068624 11.247278 11.480165 21 Au 11.705499 10.309794 4.677007 22 S 12.625218 11.381523 2.687465 23 Au 12.395616 6.377599 8.626491 24 S 11.698770 16.125348 4.485385 25 S 11.189178 15.885855 9.865504 26 Au 10.350651 6.795397 6.824102 27 S 14.153513 5.870536 10.167886 28 Au 12.742369 6.218876 5.741444 29 S 14.702887 5.213253 4.767112 30 S 16.424413 9.902461 9.374302 31 Au 8.200050 5.677182 8.037430 32 S 6.461256 4.105418 8.656404 33 S 6.691852 4.634761 3.697536 34 S 7.054401 15.499964 4.153490 35 Au 9.314210 8.244137 9.132557 36 S 8.957666 7.090270 11.236627 37 Au 9.707907 8.298062 4.509998 38 S 10.376688 7.064599 2.507954 39 Au 7.207694 13.392958 8.217921 40 Au 5.466193 9.410207 5.427600 41 S 3.717639 8.221179 4.278312 42 S 6.592283 15.647781 8.896178 43 Au 5.403114 6.101360 9.300393 44 Au 5.225731 6.457634 3.953777 45 Au 8.888031 15.729987 9.413771 46 Au 9.376259 15.796866 4.348320 47 Au 15.259979 7.914864 9.846114 48 Au 15.553805 7.401299 4.639210 49 Au 10.696746 5.118936 3.801773 50 S 11.006598 3.026258 4.842472 51 Au 10.769430 3.308069 7.160929 52 Au 10.055706 5.200345 10.327483 53 S 10.636919 3.068265 9.493757 54 Au 14.005230 12.769660 4.005560 55 S 15.779845 13.921342 5.050681 56 Au 15.386092 13.886232 7.362206 57 Au 13.615584 12.694913 10.452837 58 S 15.391879 14.043103 9.700636 59 Au 5.616420 11.787999 3.669997 60 S 3.542109 12.405973 4.617154 61 Au 3.793809 12.387222 6.953678 62 Au 5.670096 11.950374 10.243489 63 S 3.614347 12.590602 9.282836 64 Au 9.982664 9.832909 6.930585 65 C 3.435471 8.950241 2.616206 66 C 7.399615 4.843132 2.015423 67 C 5.132866 8.503050 11.553660 68 C 6.884877 3.254115 10.229218 69 C 2.377952 11.350698 9.817045 70 C 3.351145 14.186054 4.201867 71 C 7.362975 9.515052 1.911395 72 C 8.401875 12.871426 12.031479 73 C 5.721084 15.625706 10.514434 74 C 11.353304 15.404974 11.632067 75 C 12.263744 15.953822 2.745044 76 C 6.834760 15.057069 2.382214 77 C 11.252054 12.405789 2.034761 78 C 15.562529 15.694275 4.628173 79 C 14.941063 15.786991 10.042777 80 C 13.134555 10.113276 12.457754 81 C 16.791705 10.694541 10.990672 82 C 13.470774 5.949976 11.869953 83 C 14.348740 4.693455 3.041502 84 C 16.361308 10.114782 2.881867 85 C 12.046564 7.686827 2.073600 86 C 9.537439 2.041082 4.347910 87 C 12.338646 2.644589 10.029047 88 C 10.143304 7.945994 12.339303 89 H 2.845423 8.235313 2.028492 90 H 4.377012 9.173907 2.105720 91 H 2.867581 9.877535 2.763808 92 H 6.639053 4.520866 1.292509 93 H 8.285325 4.198286 1.945117 94 H 7.690808 5.881178 1.823632 95 H 6.223765 8.429654 11.489068 96 H 4.751950 7.799527 12.305389 97 H 4.844420 9.529700 11.815826 98 H 7.612374 2.468546 9.991108 99 H 5.964200 2.806818 10.626027 100 H 7.317782 3.944416 10.960630 101 H 2.292463 11.422592 10.908775 102 H 2.669089 10.334847 9.527815 103 H 1.420592 11.620616 9.353472 104 H 2.416566 14.533334 4.660218 105 H 3.276814 14.265638 3.109847 106 H 4.196764 14.776490 4.572498 107 H 7.036131 8.850136 2.719555 108 H 8.328276 9.168629 1.521231 109 H 6.619599 9.532617 1.103842 110 H 8.475238 13.660869 11.271408 111 H 9.407992 12.599660 12.377835 112 H 7.789621 13.204045 12.879456 113 H 6.154826 14.890017 11.199673 114 H 4.674340 15.364030 10.316288 115 H 5.784655 16.632673 10.946117 116 H 10.869748 16.178749 12.241525 117 H 12.424782 15.359292 11.864675 118 H 10.900903 14.428332 11.826791 119 H 12.066573 16.905889 2.236094 120 H 11.744338 15.141463 2.231336 121 H 13.341143 15.750610 2.752470 122 H 5.818132 14.663516 2.259064 123 H 7.555833 14.298917 2.059509 124 H 6.956268 15.973621 1.790598 125 H 11.666813 13.069676 1.265880 126 H 10.768124 12.982847 2.830882 127 H 10.517225 11.727958 1.582626 128 H 15.659431 15.792191 3.539456 129 H 16.371344 16.251155 5.117976 130 H 14.590309 16.072220 4.964172 131 H 13.985595 16.056232 9.579124 132 H 15.746269 16.417704 9.645319 133 H 14.884381 15.908693 11.131855 134 H 12.473079 9.466924 13.048170 135 H 13.752681 10.709665 13.140176 136 H 13.767222 9.501749 11.800331 137 H 17.142129 11.711839 10.778380 138 H 17.584845 10.117114 11.482140 139 H 15.907067 10.744336 11.633354 140 H 12.744605 5.134162 11.981726 141 H 12.972527 6.904596 12.056274 142 H 14.301234 5.814561 12.575381 143 H 13.783396 3.755306 3.097740 144 H 15.307593 4.527615 2.534894 145 H 13.762066 5.444029 2.504138 146 H 16.565947 11.192845 2.867779 147 H 15.364722 9.925005 2.469262 148 H 17.121613 9.580486 2.297130 149 H 12.704795 7.718044 2.950017 150 H 11.931935 8.700784 1.671806 151 H 12.460261 7.024711 1.301936 152 H 8.604915 2.545865 4.623290 153 H 9.604184 1.068846 4.852766 154 H 9.584470 1.897650 3.260970 155 H 13.065310 3.395158 9.700551 156 H 12.581600 1.668325 9.590589 157 H 12.334371 2.568484 11.123694 158 H 11.114423 8.040907 11.846445 159 H 10.236081 7.375840 13.272565 160 H 9.734457 8.945874 12.536206 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.706E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.127812 Norm of Displacement of Cartesian Coordinates: 0.167563 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 215 -18979.0187166 -0.0001033 0.000682 0.028234 Step 215 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.103267E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.681973E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.282336E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609068Ha -20.4266577Ha 1.49E-02 94.9m 1 Ef -18978.602118Ha -20.4197083Ha 1.16E-02 94.9m 2 Ef -18978.610179Ha -20.4277693Ha 2.57E-03 95.0m 3 Ef -18978.609436Ha -20.4270258Ha 1.24E-03 95.0m 4 Ef -18978.609328Ha -20.4269181Ha 8.60E-04 95.0m 5 Ef -18978.609286Ha -20.4268759Ha 5.88E-04 95.0m 6 Ef -18978.609278Ha -20.4268680Ha 9.15E-05 95.0m 7 Ef -18978.609298Ha -20.4268881Ha 3.92E-05 95.1m 8 Ef -18978.609302Ha -20.4268923Ha 1.83E-05 95.1m 9 Ef -18978.609304Ha -20.4268935Ha 1.07E-05 95.1m 10 Ef -18978.609305Ha -20.4268946Ha 6.13E-06 95.1m 11 Ef -18978.609306Ha -20.4268958Ha 2.34E-06 95.1m 12 Ef -18978.609306Ha -20.4268964Ha 9.85E-07 95.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16888Ha -4.596eV Energy of Lowest Unoccupied Molecular Orbital: -0.12019Ha -3.271eV 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 16.559321 20.904196 17.332264 0.000467 0.000558 -0.000262 df S 14.489986 21.421481 21.412739 0.000740 -0.000329 0.000729 df Au 16.867476 20.798470 8.593553 -0.000080 -0.000485 -0.000654 df S 14.343678 21.237115 4.753406 -0.000289 -0.000091 0.000362 df Au 18.227808 24.042636 13.025592 -0.002399 0.000436 0.000136 df Au 21.979748 26.366303 16.072143 0.000107 0.001952 0.001989 df Au 13.927031 25.429700 10.193797 0.000225 0.001033 0.000404 df Au 14.439979 15.406497 12.614192 0.000016 -0.001279 -0.000202 df Au 10.554171 17.501508 15.628329 -0.003064 -0.002827 0.000213 df Au 15.390236 10.963368 9.881130 -0.004529 -0.002919 0.000056 df Au 23.358113 22.210300 13.273613 0.000770 -0.000014 -0.000957 df Au 26.818290 19.802979 16.226693 -0.006258 0.001441 -0.001259 df Au 22.350849 26.473019 10.635068 0.000041 -0.002809 -0.000722 df Au 27.514958 19.562497 10.932059 0.005915 -0.001564 0.000967 df Au 13.486002 20.827319 12.814912 -0.000196 0.000996 -0.002367 df S 8.182744 15.289930 18.788740 -0.000614 -0.000135 0.000214 df S 31.180500 18.061221 8.731495 0.000257 0.000017 -0.000383 df Au 23.802377 16.459494 13.239598 0.000607 0.001441 -0.001056 df Au 21.599896 19.194330 17.705009 -0.000309 -0.000106 0.001212 df S 22.806483 21.257410 21.688172 0.000224 -0.000114 -0.000300 df Au 22.123927 19.485750 8.835534 0.000182 0.000211 0.000337 df S 23.870978 21.507981 5.075117 0.000052 0.000049 -0.000313 df Au 23.428213 12.058555 16.306216 0.003769 -0.002634 0.003012 df S 22.106724 30.473207 8.467303 -0.000511 0.000210 -0.000069 df S 21.152726 30.023921 18.630071 0.000004 0.000437 -0.000869 df Au 19.564967 12.853097 12.903963 -0.001328 -0.000995 -0.001624 df S 26.749083 11.096319 19.218164 0.000760 0.000282 -0.001079 df Au 24.080499 11.755688 10.852654 -0.004884 0.002744 -0.000068 df S 27.785951 9.854532 9.010853 0.000244 -0.000126 -0.000124 df S 31.042430 18.716824 17.723369 -0.000041 -0.000185 -0.000448 df Au 15.495203 10.733445 15.190609 0.004255 0.003567 -0.000386 df S 12.213189 7.759544 16.349068 0.000018 0.000432 0.000215 df S 12.644056 8.762936 7.001466 0.000285 0.000218 -0.000166 df S 13.333970 29.291593 7.856394 0.000048 0.000058 -0.000146 df Au 17.603599 15.584090 17.262026 0.002292 -0.001604 -0.000168 df S 16.929024 13.400218 21.235934 -0.001160 0.000940 0.000093 df Au 18.351086 15.685220 8.524395 -0.000491 0.000438 0.000635 df S 19.609815 13.352696 4.737182 0.000425 -0.000049 -0.000075 df Au 13.628582 25.302240 15.536837 0.000280 -0.001769 0.000382 df Au 10.328351 17.780996 10.254666 0.004276 0.003125 0.000036 df S 7.023080 15.542002 8.072778 0.000175 -0.000083 0.000089 df S 12.466124 29.563572 16.805161 -0.000411 0.000411 0.000224 df Au 10.207909 11.529127 17.565005 -0.000018 -0.000327 -0.000826 df Au 9.871486 12.205420 7.475651 -0.000020 0.000059 0.000189 df Au 16.802754 29.721979 17.781719 0.000561 -0.000169 -0.000101 df Au 17.720559 29.852619 8.216579 0.000134 0.000163 0.000227 df Au 28.840144 14.960102 18.614624 -0.000484 0.000274 -0.000037 df Au 29.394106 13.990179 8.761317 -0.000216 0.000008 0.000245 df Au 20.215527 9.676691 7.184957 -0.000397 -0.000231 0.000027 df S 20.799168 5.720964 9.151016 0.000150 0.000364 -0.000218 df Au 20.350660 6.254037 13.532600 0.000098 -0.000095 0.000199 df Au 19.005066 9.830995 19.516430 0.000116 -0.000119 0.000290 df S 20.099908 5.801096 17.940762 -0.000272 0.000252 -0.000290 df Au 26.467856 24.136617 7.571551 0.000109 0.000222 -0.000033 df S 29.820192 26.316620 9.543817 0.000060 -0.000400 0.000039 df Au 29.082611 26.248871 13.913133 0.000036 0.000006 0.000045 df Au 25.734829 23.992453 19.748683 -0.000158 0.000219 0.000319 df S 29.095800 26.541173 18.333279 0.000045 0.000130 -0.000143 df Au 10.606326 22.278486 6.941510 0.000197 0.000230 -0.000108 df S 6.685014 23.443912 8.732715 -0.000211 -0.000302 0.000242 df Au 7.162949 23.405254 13.147932 -0.000137 0.000285 0.000019 df Au 10.714928 22.572554 19.352879 -0.000073 0.002678 -0.000096 df S 6.832454 23.787319 17.548719 -0.000703 -0.001643 -0.000389 df Au 18.868654 18.581254 13.097842 0.001085 -0.001914 0.003118 df C 6.503215 16.914916 4.927485 -0.000122 -0.000060 -0.000144 df C 13.977168 9.149980 3.819942 -0.000107 -0.000026 0.000079 df C 9.677826 16.060235 21.829831 0.000076 0.000110 0.000227 df C 13.010129 6.153032 19.323777 0.000034 -0.000109 0.000015 df C 4.497201 21.443360 18.558675 0.000550 0.000518 -0.000217 df C 6.327125 26.808461 7.953403 0.000209 0.000216 -0.000131 df C 13.911789 17.985799 3.620456 0.000093 0.000167 0.000259 df C 15.861415 24.308020 22.738517 -0.000306 -0.000822 -0.000836 df C 10.818925 29.530156 19.860826 -0.000031 0.000061 -0.000147 df C 21.459825 29.114189 21.967645 -0.000098 -0.000039 -0.000087 df C 23.172486 30.137426 5.179327 0.000068 0.000108 0.000320 df C 12.912527 28.455155 4.509628 0.000085 0.000052 0.000137 df C 21.267292 23.429070 3.835158 -0.000169 0.000060 0.000111 df C 29.404904 29.667401 8.746943 -0.000102 0.000082 0.000140 df C 28.245772 29.836140 18.984616 -0.000010 -0.000026 -0.000055 df C 24.815635 19.117225 23.544911 0.000044 -0.000232 -0.000069 df C 31.726042 20.207658 20.783171 0.000038 0.000019 0.000052 df C 25.460529 11.235560 22.435837 -0.000489 -0.000133 -0.000523 df C 27.113807 8.868872 5.750781 -0.000136 -0.000086 -0.000351 df C 30.912572 19.117344 5.435452 -0.000020 0.000058 0.000299 df C 22.764672 14.528053 3.911126 0.000117 -0.000047 -0.000116 df C 18.021691 3.860947 8.217000 -0.000082 -0.000094 -0.000095 df C 23.316134 4.997935 18.948316 0.000117 -0.000038 -0.000051 df C 19.172502 15.017926 23.317418 0.000018 0.000008 0.000004 df H 5.377246 15.569447 3.821184 0.000164 -0.000059 -0.000065 df H 8.286699 17.316040 3.961745 -0.000002 0.000169 0.000051 df H 5.446476 18.677884 5.200131 -0.000087 0.000010 -0.000002 df H 12.537947 8.539405 2.456716 -0.000014 -0.000010 0.000029 df H 15.650382 7.930612 3.687197 0.000000 0.000008 -0.000021 df H 14.528330 11.110597 3.453398 0.000007 0.000005 0.000016 df H 11.739790 15.927804 21.709819 0.000012 -0.000004 0.000001 df H 8.959152 14.726362 23.246475 0.000077 0.000016 0.000020 df H 9.126393 17.998397 22.325471 -0.000007 -0.000038 -0.000057 df H 14.386796 4.669478 18.877023 0.000008 0.000013 -0.000026 df H 11.269655 5.307455 20.071817 0.000001 -0.000011 0.000085 df H 13.824875 7.459304 20.706154 -0.000003 -0.000017 0.000000 df H 4.335019 21.578065 20.621880 -0.000084 0.000084 0.000049 df H 5.047989 19.523683 18.011929 -0.000060 0.000000 0.000003 df H 2.687056 21.950806 17.682943 -0.000119 0.000043 0.000162 df H 4.563019 27.466120 8.822997 -0.000070 -0.000074 -0.000118 df H 6.181621 26.962427 5.890331 -0.000111 -0.000065 0.000011 df H 7.927068 27.922013 8.652709 -0.000052 -0.000061 0.000017 df H 13.291664 16.727929 5.145458 -0.000037 -0.000030 0.000001 df H 15.736835 17.332035 2.884271 0.000015 -0.000021 -0.000037 df H 12.510089 18.020287 2.091518 -0.000043 -0.000047 -0.000037 df H 16.002631 25.805903 21.308691 -0.000067 -0.000050 0.000004 df H 17.760710 23.801320 23.404569 0.000072 -0.000121 0.000273 df H 14.697827 24.935520 24.337514 0.000144 0.000001 0.000114 df H 11.633933 28.139932 21.158832 0.000036 -0.000089 0.000021 df H 8.839397 29.040801 19.487339 0.000028 0.000069 -0.000008 df H 10.944255 31.433500 20.675091 0.000021 -0.000018 -0.000081 df H 20.538672 30.572350 23.118934 0.000053 0.000018 -0.000021 df H 23.483781 29.037071 22.413956 0.000002 0.000027 0.000032 df H 20.610865 27.265271 22.333575 0.000007 -0.000056 0.000039 df H 22.809713 31.935875 4.212465 -0.000058 -0.000036 -0.000042 df H 22.182216 28.605217 4.212417 0.000021 -0.000025 -0.000035 df H 25.206110 29.741096 5.193622 -0.000006 -0.000006 0.000020 df H 10.990971 27.711042 4.281051 -0.000021 -0.000002 0.000001 df H 14.274099 27.022628 3.897037 0.000024 0.000000 -0.000000 df H 13.139932 30.187000 3.390927 -0.000010 -0.000012 -0.000033 df H 22.045769 24.688881 2.383800 0.000053 -0.000000 0.000027 df H 20.344990 24.514782 5.338086 -0.000001 -0.000101 -0.000027 df H 19.888891 22.139060 2.978483 0.000082 -0.000033 -0.000140 df H 29.584741 29.853303 6.689224 0.000026 0.000030 -0.000017 df H 30.933573 30.721125 9.670433 0.000089 0.000001 -0.000081 df H 27.567087 30.378658 9.383477 0.000004 -0.000028 -0.000021 df H 26.440040 30.347309 18.110235 -0.000030 -0.000038 0.000042 df H 29.767869 31.028008 18.234332 -0.000068 -0.000012 0.000000 df H 28.141496 30.063544 21.043166 0.000026 -0.000023 0.000020 df H 23.563275 17.900320 24.662779 0.000001 0.000130 0.000157 df H 25.981079 20.247852 24.834271 -0.000106 0.000022 0.000067 df H 26.015067 17.960414 22.307556 -0.000034 0.000080 -0.000013 df H 32.390333 22.131214 20.390116 0.000054 0.000043 0.000060 df H 33.222481 19.114304 21.713521 0.000009 -0.000026 0.000051 df H 30.051352 20.297238 21.993547 -0.000060 -0.000022 0.000057 df H 24.101825 9.682831 22.650546 0.000127 -0.000055 0.000049 df H 24.512379 13.035395 22.791955 0.000176 0.000032 0.000129 df H 27.034284 10.990781 23.766360 0.000139 0.000046 0.000136 df H 26.044874 7.096600 5.860094 0.000050 0.000051 0.000049 df H 28.925225 8.552969 4.793234 -0.000003 0.000005 0.000027 df H 26.005557 10.286951 4.734588 0.000029 0.000021 0.000039 df H 31.302401 21.153876 5.406600 0.000047 -0.000003 0.000008 df H 29.027119 18.759953 4.660228 0.000020 -0.000062 -0.000051 df H 32.344431 18.105068 4.326165 -0.000006 -0.000039 -0.000039 df H 24.010326 14.588857 5.565806 -0.000034 0.000017 0.000020 df H 22.546129 16.444040 3.151870 -0.000006 0.000007 0.000052 df H 23.543211 13.276880 2.451386 -0.000090 0.000045 -0.000093 df H 16.259919 4.811584 8.744717 0.000011 0.000011 0.000017 df H 18.151702 2.020671 9.164889 -0.000011 0.000010 -0.000028 df H 18.106286 3.595995 6.162004 0.000053 -0.000008 0.000016 df H 24.689784 6.414999 18.325074 -0.000063 -0.000013 0.000037 df H 23.771897 3.151270 18.122127 -0.000029 -0.000024 -0.000016 df H 23.312185 4.857229 21.017312 0.000111 0.000025 0.000015 df H 21.008623 15.189417 22.386413 -0.000039 0.000037 -0.000057 df H 19.343505 13.944937 25.084195 0.000038 -0.000036 0.000054 df H 18.404867 16.910726 23.682995 0.000040 -0.000019 -0.000062 df binding energy -20.8364058Ha -566.98769eV -13075.303kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0991244Ha Electrostatic = 5.0180202Ha Exchange-correlation = 7.3482856Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4095095Ha ===================== Total DFT-D energy = -18979.0188159Ha Total Energy Binding E Time Iter Ef -18979.018816Ha -20.8364058Ha 95.3m 14 Df binding energy extrapolated to T=0K -20.8364058 Ha -566.98769 eV Evaluating last optimization step: Predicted energy change = -0.706E-04 Ha Actual energy change = -0.993E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.762815 11.062024 9.171839 2 S 7.667770 11.335759 11.331133 3 Au 8.925884 11.006076 4.547512 4 S 7.590347 11.238198 2.515394 5 Au 9.645741 12.722815 6.892846 6 Au 11.631182 13.952447 8.505012 7 Au 7.369868 13.456818 5.394325 8 Au 7.641308 8.152767 6.675143 9 Au 5.585027 9.261399 8.270156 10 Au 8.144162 5.801565 5.228869 11 Au 12.360581 11.753185 7.024093 12 Au 14.191628 10.479285 8.586796 13 Au 11.827560 14.008918 5.627835 14 Au 14.560289 10.352027 5.784997 15 Au 7.136485 11.021342 6.781359 16 S 4.330121 8.091083 9.942573 17 S 16.500010 9.557587 4.620508 18 Au 12.595675 8.709989 7.006094 19 Au 11.430173 10.157202 9.369087 20 S 12.068671 11.248937 11.476886 21 Au 11.707478 10.311415 4.675563 22 S 12.631977 11.381533 2.685636 23 Au 12.397676 6.381113 8.628878 24 S 11.698374 16.125727 4.480704 25 S 11.193541 15.887975 9.858609 26 Au 10.353334 6.801566 6.828483 27 S 14.155005 5.871919 10.169814 28 Au 12.742851 6.220842 5.742977 29 S 14.703692 5.214794 4.768338 30 S 16.426947 9.904517 9.378803 31 Au 8.199709 5.679895 8.038524 32 S 6.462941 4.106174 8.651554 33 S 6.690946 4.637146 3.705016 34 S 7.056033 15.500444 4.157425 35 Au 9.315424 8.246745 9.134671 36 S 8.958454 7.091090 11.237572 37 Au 9.710976 8.300261 4.510916 38 S 10.377067 7.065943 2.506809 39 Au 7.211935 13.389369 8.221740 40 Au 5.465528 9.409298 5.426536 41 S 3.716454 8.224473 4.271930 42 S 6.596789 15.644368 8.892908 43 Au 5.401793 6.100951 9.295000 44 Au 5.223765 6.458830 3.955944 45 Au 8.891634 15.728194 9.409681 46 Au 9.377316 15.797325 4.348026 47 Au 15.261547 7.916545 9.850435 48 Au 15.554691 7.403284 4.636289 49 Au 10.697596 5.120684 3.802115 50 S 11.006446 3.027404 4.842509 51 Au 10.769106 3.309494 7.161144 52 Au 10.057048 5.202338 10.327650 53 S 10.636413 3.069808 9.493842 54 Au 14.006186 12.772548 4.006692 55 S 15.780166 13.926156 5.050370 56 Au 15.389855 13.890305 7.362513 57 Au 13.618285 12.696259 10.450553 58 S 15.396834 14.044984 9.701553 59 Au 5.612626 11.789267 3.673289 60 S 3.537557 12.405984 4.621154 61 Au 3.790470 12.385527 6.957586 62 Au 5.670096 11.944881 10.241103 63 S 3.615579 12.587707 9.286382 64 Au 9.984862 9.832776 6.931079 65 C 3.441353 8.950988 2.607513 66 C 7.396399 4.841961 2.021426 67 C 5.121285 8.498711 11.551849 68 C 6.884664 3.256044 10.225702 69 C 2.379816 11.347337 9.820828 70 C 3.348170 14.186427 4.208759 71 C 7.361802 9.517675 1.915863 72 C 8.393499 12.863250 12.032705 73 C 5.725129 15.626685 10.509897 74 C 11.356050 15.406565 11.624777 75 C 12.262352 15.948039 2.740782 76 C 6.833015 15.057819 2.386392 77 C 11.254166 12.398130 2.029478 78 C 15.560405 15.699313 4.628683 79 C 14.947019 15.788605 10.046226 80 C 13.131868 10.116400 12.459430 81 C 16.788699 10.693432 10.997980 82 C 13.473132 5.945602 11.872534 83 C 14.348009 4.693205 3.043182 84 C 16.358229 10.116463 2.876317 85 C 12.046546 7.687915 2.069679 86 C 9.536668 2.043125 4.348249 87 C 12.338367 2.644793 10.027017 88 C 10.145651 7.947144 12.339046 89 H 2.845516 8.238997 2.022083 90 H 4.385132 9.163254 2.096465 91 H 2.882151 9.883911 2.751791 92 H 6.634796 4.518858 1.300038 93 H 8.281825 4.196699 1.951181 94 H 7.688061 5.879475 1.827459 95 H 6.212429 8.428631 11.488341 96 H 4.740979 7.792855 12.301505 97 H 4.829479 9.524342 11.814131 98 H 7.613164 2.470981 9.989291 99 H 5.963645 2.808584 10.621548 100 H 7.315809 3.947294 10.957225 101 H 2.293993 11.418620 10.912629 102 H 2.671281 10.331488 9.531502 103 H 1.421929 11.615866 9.357410 104 H 2.414646 14.534445 4.668929 105 H 3.271173 14.267902 3.117029 106 H 4.194824 14.775693 4.578817 107 H 7.033646 8.852039 2.722859 108 H 8.327575 9.171718 1.526291 109 H 6.620054 9.535925 1.106784 110 H 8.468228 13.655896 11.276074 111 H 9.398563 12.595116 12.385165 112 H 7.777755 13.195309 12.878858 113 H 6.156412 14.891011 11.196772 114 H 4.677607 15.367730 10.312256 115 H 5.791450 16.633892 10.940787 116 H 10.868597 16.178191 12.234013 117 H 12.427082 15.365756 11.860955 118 H 10.906800 14.428160 11.818419 119 H 12.070380 16.899737 2.229141 120 H 11.738323 15.137229 2.229115 121 H 13.338499 15.738310 2.748347 122 H 5.816171 14.664052 2.265435 123 H 7.553528 14.299759 2.062223 124 H 6.953353 15.974273 1.794402 125 H 11.666119 13.064793 1.261452 126 H 10.766105 12.972664 2.824793 127 H 10.524748 11.715486 1.576145 128 H 15.655571 15.797687 3.539785 129 H 16.369342 16.256919 5.117373 130 H 14.587874 16.075693 4.965522 131 H 13.991467 16.059104 9.583524 132 H 15.752478 16.419314 9.649193 133 H 14.891838 15.908942 11.135564 134 H 12.469148 9.472441 13.050980 135 H 13.748595 10.714702 13.141730 136 H 13.766580 9.504242 11.804650 137 H 17.140226 11.711334 10.789985 138 H 17.580580 10.114854 11.490300 139 H 15.902491 10.740836 11.638484 140 H 12.754136 5.123934 11.986153 141 H 12.971392 6.898034 12.060983 142 H 14.305927 5.816071 12.576616 143 H 13.782354 3.755359 3.101028 144 H 15.306570 4.526036 2.536470 145 H 13.761548 5.443620 2.505436 146 H 16.564517 11.194149 2.861050 147 H 15.360490 9.927340 2.466086 148 H 17.115936 9.580789 2.289308 149 H 12.705717 7.720090 2.945297 150 H 11.930898 8.701811 1.667898 151 H 12.458531 7.025822 1.297218 152 H 8.604378 2.546181 4.627505 153 H 9.605467 1.069293 4.849850 154 H 9.581434 1.902918 3.260792 155 H 13.065271 3.394672 9.697211 156 H 12.579546 1.667580 9.589816 157 H 12.336277 2.570335 11.121882 158 H 11.117284 8.037893 11.846380 159 H 10.236142 7.379343 13.273984 160 H 9.739436 8.948771 12.532501 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.632E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.123348 Norm of Displacement of Cartesian Coordinates: 0.169910 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 216 -18979.0188159 -0.0000993 0.000518 0.032339 Step 216 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.992835E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.517696E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.323388E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609234Ha -20.4268235Ha 1.49E-02 95.3m 1 Ef -18978.602263Ha -20.4198530Ha 1.16E-02 95.4m 2 Ef -18978.610319Ha -20.4279091Ha 2.57E-03 95.4m 3 Ef -18978.609578Ha -20.4271682Ha 1.24E-03 95.4m 4 Ef -18978.609471Ha -20.4270606Ha 8.60E-04 95.4m 5 Ef -18978.609429Ha -20.4270186Ha 5.87E-04 95.4m 6 Ef -18978.609421Ha -20.4270111Ha 9.15E-05 95.5m 7 Ef -18978.609441Ha -20.4270311Ha 3.93E-05 95.5m 8 Ef -18978.609445Ha -20.4270354Ha 1.86E-05 95.5m 9 Ef -18978.609447Ha -20.4270368Ha 1.08E-05 95.5m 10 Ef -18978.609448Ha -20.4270377Ha 6.55E-06 95.5m 11 Ef -18978.609449Ha -20.4270388Ha 2.46E-06 95.6m 12 Ef -18978.609449Ha -20.4270394Ha 1.03E-06 95.6m 13 Ef -18978.609450Ha -20.4270395Ha 6.46E-07 95.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16885Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.12022Ha -3.271eV 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 16.568925 20.905891 17.334287 0.000350 0.000635 -0.000193 df S 14.485614 21.408595 21.407233 0.000360 -0.000028 0.000615 df Au 16.872135 20.803695 8.596169 0.000074 -0.000356 -0.000828 df S 14.344796 21.243004 4.760299 -0.000267 -0.000112 0.000506 df Au 18.231047 24.039109 13.026857 -0.002513 0.000306 0.000269 df Au 21.986965 26.365937 16.062747 0.000104 0.001716 0.001798 df Au 13.928229 25.428062 10.195765 0.000207 0.000901 0.000280 df Au 14.441865 15.412137 12.615275 0.000199 -0.001287 -0.000242 df Au 10.542801 17.500109 15.624916 -0.003272 -0.002786 0.000205 df Au 15.398943 10.970322 9.883608 -0.004466 -0.002865 0.000068 df Au 23.364525 22.211189 13.268697 0.000699 -0.000114 -0.000829 df Au 26.829792 19.810471 16.225053 -0.006249 0.001529 -0.001097 df Au 22.347787 26.476263 10.627597 0.000021 -0.002461 -0.000927 df Au 27.523062 19.565793 10.928994 0.005972 -0.001618 0.000859 df Au 13.484105 20.827580 12.825338 -0.000131 0.001318 -0.001760 df S 8.169378 15.283337 18.779184 -0.000570 -0.000203 0.000015 df S 31.182380 18.065668 8.719134 0.000213 0.000080 -0.000400 df Au 23.811041 16.465110 13.238045 0.000569 0.001482 -0.001067 df Au 21.612174 19.192376 17.698058 -0.000080 -0.000141 0.001120 df S 22.807327 21.261560 21.679398 0.000109 -0.000134 -0.000344 df Au 22.127390 19.488435 8.832429 0.000090 0.000229 0.000420 df S 23.882515 21.507219 5.071811 0.000261 0.000068 -0.000343 df Au 23.431944 12.065877 16.309677 0.003660 -0.002570 0.002897 df S 22.107292 30.474878 8.460098 -0.000733 0.000114 0.000064 df S 21.162603 30.024976 18.622080 0.000143 0.000516 -0.000830 df Au 19.569358 12.865179 12.911284 -0.001112 -0.000726 -0.001522 df S 26.752500 11.096410 19.221034 0.000815 0.000331 -0.001047 df Au 24.080710 11.758753 10.854482 -0.004868 0.002777 -0.000080 df S 27.787133 9.858503 9.012615 0.000255 -0.000272 -0.000123 df S 31.046806 18.720057 17.735029 0.000052 -0.000022 -0.000401 df Au 15.493983 10.738690 15.193135 0.003876 0.003363 -0.000244 df S 12.215813 7.761032 16.342703 0.000154 0.000401 0.000154 df S 12.640093 8.767927 7.015223 0.000099 0.000190 -0.000125 df S 13.336480 29.296083 7.863103 0.000179 0.000300 -0.000186 df Au 17.604938 15.589479 17.263978 0.002280 -0.001464 -0.000286 df S 16.927429 13.400228 21.234639 -0.001249 0.000773 0.000041 df Au 18.358193 15.687990 8.524636 -0.000405 0.000446 0.000720 df S 19.611430 13.352509 4.735409 0.000354 -0.000034 -0.000241 df Au 13.636636 25.296576 15.543468 0.000281 -0.001917 0.000594 df Au 10.327218 17.780824 10.252643 0.004036 0.003011 -0.000055 df S 7.019830 15.550173 8.062359 0.000155 -0.000058 -0.000099 df S 12.476045 29.556428 16.803494 -0.000164 0.000200 0.000211 df Au 10.204158 11.529303 17.556629 -0.000032 -0.000126 -0.000718 df Au 9.866950 12.209744 7.479227 0.000002 -0.000008 0.000181 df Au 16.810712 29.717741 17.777632 0.000212 -0.000248 -0.000069 df Au 17.722590 29.856639 8.214695 0.000300 0.000202 0.000207 df Au 28.844849 14.959889 18.619583 -0.000446 0.000147 -0.000022 df Au 29.394488 13.995199 8.754362 -0.000189 0.000111 0.000213 df Au 20.217921 9.678203 7.187859 -0.000350 -0.000190 0.000114 df S 20.799499 5.721003 9.154226 0.000158 0.000191 -0.000214 df Au 20.350930 6.255807 13.535596 0.000043 -0.000034 0.000196 df Au 19.006023 9.832263 19.516947 0.000125 -0.000057 0.000311 df S 20.100865 5.801333 17.943536 -0.000197 0.000186 -0.000238 df Au 26.470084 24.143137 7.569624 0.000086 0.000184 -0.000016 df S 29.819471 26.331155 9.537665 0.000011 -0.000378 -0.000007 df Au 29.089034 26.257858 13.908055 0.000048 -0.000020 0.000018 df Au 25.739774 23.994940 19.739487 -0.000186 0.000162 0.000156 df S 29.105927 26.542236 18.329521 0.000180 0.000164 -0.000078 df Au 10.604807 22.280732 6.945723 0.000233 0.000248 -0.000132 df S 6.682375 23.442108 8.739174 -0.000322 -0.000199 0.000211 df Au 7.163108 23.398521 13.154614 -0.000085 0.000251 0.000170 df Au 10.719092 22.557498 19.342299 0.000230 0.002777 -0.000334 df S 6.836897 23.779035 17.555093 -0.000192 -0.001687 -0.000198 df Au 18.872652 18.582024 13.097618 0.001006 -0.001930 0.003265 df C 6.511575 16.917458 4.913158 -0.000203 -0.000031 -0.000034 df C 13.971895 9.148185 3.831814 -0.000112 -0.000014 0.000055 df C 9.653916 16.049384 21.827812 0.000104 0.000087 0.000506 df C 13.006648 6.157595 19.320605 0.000046 -0.000103 0.000002 df C 4.499503 21.435694 18.565175 0.000411 0.000486 -0.000120 df C 6.325243 26.807255 7.966659 0.000301 -0.000038 -0.000058 df C 13.916582 17.993185 3.621418 0.000039 0.000086 0.000279 df C 15.838557 24.298891 22.736590 -0.000347 -0.001602 -0.001283 df C 10.830361 29.523939 19.858871 0.000101 -0.000013 -0.000429 df C 21.467175 29.111441 21.958339 -0.000099 -0.000115 -0.000304 df C 23.167481 30.129796 5.170890 0.000076 0.000099 0.000384 df C 12.905139 28.461594 4.516729 0.000049 0.000010 0.000077 df C 21.273412 23.419135 3.827175 -0.000320 -0.000058 0.000013 df C 29.399135 29.681644 8.741613 -0.000003 0.000175 0.000169 df C 28.260138 29.837792 18.984637 -0.000104 -0.000027 -0.000051 df C 24.813372 19.121234 23.539736 -0.000129 -0.000442 -0.000134 df C 31.718745 20.204953 20.799731 -0.000176 0.000005 0.000035 df C 25.467224 11.230114 22.440874 -0.000788 -0.000345 -0.000471 df C 27.114099 8.867041 5.754512 -0.000143 -0.000005 -0.000346 df C 30.904958 19.122124 5.424424 -0.000029 0.000112 0.000417 df C 22.766857 14.527558 3.909756 0.000211 -0.000130 -0.000107 df C 18.019491 3.863908 8.223092 -0.000043 -0.000018 -0.000057 df C 23.316793 4.997979 18.950142 0.000024 -0.000148 -0.000201 df C 19.169923 15.015198 23.320485 0.000099 -0.000022 0.000065 df H 5.371783 15.578397 3.813244 0.000184 -0.000075 -0.000088 df H 8.298312 17.294865 3.944198 0.000016 0.000134 0.000048 df H 5.472886 18.691596 5.180108 -0.000062 -0.000026 -0.000011 df H 12.531841 8.537250 2.469667 -0.000003 0.000009 0.000017 df H 15.643930 7.926991 3.700719 0.000018 0.000018 -0.000012 df H 14.525408 11.107504 3.461904 0.000024 0.000004 0.000008 df H 11.716313 15.920046 21.713044 -0.000001 0.000012 -0.000041 df H 8.931523 14.710137 23.237265 0.000070 -0.000004 -0.000059 df H 9.098446 17.985699 22.326146 -0.000003 -0.000029 -0.000057 df H 14.385346 4.674502 18.879004 -0.000001 0.000031 -0.000016 df H 11.264347 5.312033 20.064260 -0.000010 0.000013 0.000059 df H 13.816684 7.465766 20.703889 -0.000014 -0.000013 -0.000003 df H 4.337204 21.569700 20.628403 -0.000063 0.000039 0.000056 df H 5.049584 19.515886 18.017928 -0.000059 -0.000019 0.000006 df H 2.690343 21.943870 17.687860 -0.000106 0.000014 0.000094 df H 4.563443 27.465862 8.840604 -0.000081 -0.000017 -0.000103 df H 6.175167 26.965523 5.904092 -0.000148 -0.000034 -0.000013 df H 7.926883 27.919476 8.664296 -0.000062 -0.000032 0.000005 df H 13.294786 16.732573 5.143355 -0.000042 -0.000003 0.000004 df H 15.743174 17.342069 2.886659 0.000016 0.000000 -0.000079 df H 12.518156 18.029752 2.089655 0.000015 -0.000039 -0.000064 df H 15.978782 25.799901 21.309589 -0.000130 0.000121 0.000100 df H 17.737601 23.805978 23.412854 0.000020 0.000012 0.000293 df H 14.665488 24.924961 24.329846 0.000052 0.000193 0.000129 df H 11.643390 28.132366 21.156568 0.000019 -0.000051 0.000051 df H 8.849726 29.037417 19.487091 0.000003 0.000063 0.000032 df H 10.958668 31.426048 20.676093 0.000044 -0.000012 0.000012 df H 20.539443 30.564541 23.111073 0.000044 0.000018 0.000033 df H 23.490379 29.041299 22.410126 0.000028 0.000086 0.000106 df H 20.623049 27.259446 22.320161 -0.000016 -0.000028 0.000030 df H 22.814525 31.929055 4.201902 -0.000040 -0.000025 -0.000062 df H 22.166205 28.602209 4.207864 0.000013 -0.000064 -0.000047 df H 25.198524 29.720253 5.182641 -0.000034 -0.000000 -0.000003 df H 10.982645 27.718294 4.293671 -0.000029 -0.000026 0.000022 df H 14.264328 27.028858 3.899483 0.000017 0.000023 -0.000022 df H 13.130322 30.194030 3.398544 0.000015 -0.000009 -0.000024 df H 22.047613 24.681589 2.375743 0.000017 0.000081 0.000052 df H 20.347783 24.503424 5.329105 0.000040 -0.000061 -0.000015 df H 19.900265 22.123402 2.971326 0.000143 -0.000017 -0.000127 df H 29.576461 29.867671 6.683645 -0.000008 0.000017 -0.000038 df H 30.927146 30.736999 9.664059 0.000076 -0.000019 -0.000087 df H 27.560560 30.390028 9.379207 -0.000004 -0.000041 -0.000047 df H 26.455400 30.352848 18.110487 -0.000013 -0.000030 0.000021 df H 29.784494 31.027908 18.235783 -0.000029 0.000005 0.000006 df H 28.157073 30.063710 21.043433 0.000085 0.000001 0.000021 df H 23.559532 17.906436 24.658081 0.000004 0.000182 0.000199 df H 25.978936 20.252394 24.828974 -0.000028 0.000047 0.000076 df H 26.014522 17.963974 22.304445 0.000057 0.000158 -0.000010 df H 32.383781 22.129667 20.413395 0.000092 0.000034 0.000063 df H 33.213424 19.110483 21.731737 0.000013 -0.000024 0.000046 df H 30.041142 20.289864 22.005807 0.000019 -0.000073 0.000040 df H 24.118175 9.669815 22.659377 0.000284 -0.000145 0.000095 df H 24.514084 13.027265 22.797940 0.000327 0.000155 0.000143 df H 27.044493 10.994231 23.768824 0.000094 0.000126 0.000127 df H 26.045855 7.094422 5.866877 0.000048 0.000017 0.000036 df H 28.925415 8.549560 4.797234 0.000001 -0.000028 0.000033 df H 26.005259 10.282901 4.735879 0.000030 0.000012 0.000038 df H 31.296761 21.158171 5.393967 0.000060 -0.000034 -0.000001 df H 29.016901 18.766073 4.654886 0.000001 -0.000080 -0.000068 df H 32.332063 18.108335 4.310288 -0.000015 -0.000050 -0.000056 df H 24.011282 14.590978 5.565212 -0.000061 0.000061 0.000024 df H 22.547989 16.442915 3.148722 -0.000009 0.000031 0.000053 df H 23.546380 13.275606 2.451420 -0.000125 0.000078 -0.000082 df H 16.258861 4.812649 8.757879 0.000016 -0.000016 0.000027 df H 18.152645 2.021327 9.166289 0.000005 -0.000016 -0.000029 df H 18.098326 3.603311 6.167254 0.000025 0.000007 0.000005 df H 24.691088 6.414436 18.326123 -0.000018 0.000058 0.000067 df H 23.771816 3.150005 18.126714 -0.000041 -0.000018 0.000034 df H 23.313131 4.859934 21.019426 0.000106 0.000052 0.000043 df H 21.009392 15.179825 22.394802 -0.000021 0.000042 -0.000040 df H 19.332171 13.943652 25.088830 0.000012 -0.000034 0.000032 df H 18.406571 16.910643 23.681628 0.000033 0.000023 -0.000068 df binding energy -20.8364923Ha -566.99005eV -13075.357kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0979498Ha Electrostatic = 5.0160824Ha Exchange-correlation = 7.3489055Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4094528Ha ===================== Total DFT-D energy = -18979.0189024Ha Total Energy Binding E Time Iter Ef -18979.018902Ha -20.8364923Ha 95.7m 15 Df binding energy extrapolated to T=0K -20.8364923 Ha -566.99005 eV Evaluating last optimization step: Predicted energy change = -0.632E-04 Ha Actual energy change = -0.865E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.767897 11.062921 9.172910 2 S 7.665457 11.328940 11.328220 3 Au 8.928349 11.008841 4.548897 4 S 7.590939 11.241313 2.519042 5 Au 9.647455 12.720949 6.893516 6 Au 11.635001 13.952253 8.500040 7 Au 7.370502 13.455951 5.395367 8 Au 7.642306 8.155752 6.675716 9 Au 5.579010 9.260659 8.268349 10 Au 8.148770 5.805244 5.230180 11 Au 12.363974 11.753655 7.021492 12 Au 14.197714 10.483250 8.585928 13 Au 11.825940 14.010635 5.623882 14 Au 14.564577 10.353772 5.783374 15 Au 7.135481 11.021480 6.786877 16 S 4.323049 8.087594 9.937516 17 S 16.501005 9.559940 4.613967 18 Au 12.600260 8.712961 7.005272 19 Au 11.436670 10.156168 9.365409 20 S 12.069118 11.251133 11.472243 21 Au 11.709310 10.312836 4.673920 22 S 12.638082 11.381130 2.683887 23 Au 12.399651 6.384987 8.630709 24 S 11.698675 16.126611 4.476891 25 S 11.198767 15.888533 9.854380 26 Au 10.355658 6.807959 6.832357 27 S 14.156813 5.871968 10.171333 28 Au 12.742963 6.222464 5.743945 29 S 14.704318 5.216895 4.769271 30 S 16.429262 9.906228 9.384973 31 Au 8.199063 5.682670 8.039861 32 S 6.464330 4.106961 8.648186 33 S 6.688849 4.639787 3.712296 34 S 7.057361 15.502819 4.160975 35 Au 9.316132 8.249597 9.135703 36 S 8.957610 7.091095 11.236887 37 Au 9.714737 8.301727 4.511043 38 S 10.377922 7.065843 2.505871 39 Au 7.216197 13.386372 8.225249 40 Au 5.464929 9.409207 5.425465 41 S 3.714734 8.228797 4.266417 42 S 6.602039 15.640588 8.892026 43 Au 5.399808 6.101045 9.290568 44 Au 5.221365 6.461118 3.957837 45 Au 8.895846 15.725951 9.407518 46 Au 9.378391 15.799453 4.347029 47 Au 15.264037 7.916432 9.853059 48 Au 15.554893 7.405940 4.632609 49 Au 10.698863 5.121484 3.803651 50 S 11.006621 3.027424 4.844208 51 Au 10.769248 3.310430 7.162729 52 Au 10.057554 5.203009 10.327924 53 S 10.636920 3.069933 9.495310 54 Au 14.007365 12.775998 4.005672 55 S 15.779784 13.933847 5.047115 56 Au 15.393254 13.895060 7.359826 57 Au 13.620902 12.697576 10.445687 58 S 15.402193 14.045547 9.699565 59 Au 5.611822 11.790456 3.675518 60 S 3.536161 12.405029 4.624572 61 Au 3.790553 12.381964 6.961122 62 Au 5.672299 11.936914 10.235504 63 S 3.617930 12.583323 9.289755 64 Au 9.986977 9.833184 6.930961 65 C 3.445777 8.952333 2.599931 66 C 7.393608 4.841011 2.027709 67 C 5.108632 8.492968 11.550781 68 C 6.882822 3.258459 10.224024 69 C 2.381034 11.343281 9.824267 70 C 3.347175 14.185789 4.215774 71 C 7.364338 9.521583 1.916372 72 C 8.381403 12.858419 12.031685 73 C 5.731180 15.623396 10.508862 74 C 11.359940 15.405111 11.619852 75 C 12.259703 15.944002 2.736317 76 C 6.829105 15.061227 2.390150 77 C 11.257405 12.392873 2.025254 78 C 15.557352 15.706849 4.625862 79 C 14.954621 15.789480 10.046237 80 C 13.130671 10.118521 12.456692 81 C 16.784837 10.692001 11.006744 82 C 13.476674 5.942720 11.875199 83 C 14.348163 4.692236 3.045156 84 C 16.354199 10.118992 2.870482 85 C 12.047702 7.687653 2.068954 86 C 9.535504 2.044692 4.351473 87 C 12.338716 2.644817 10.027983 88 C 10.144286 7.945700 12.340669 89 H 2.842625 8.243733 2.017882 90 H 4.391277 9.152048 2.087180 91 H 2.896127 9.891166 2.741195 92 H 6.631565 4.517718 1.306891 93 H 8.278411 4.194783 1.958336 94 H 7.686515 5.877838 1.831961 95 H 6.200006 8.424525 11.490048 96 H 4.726359 7.784269 12.296631 97 H 4.814690 9.517622 11.814487 98 H 7.612397 2.473640 9.990338 99 H 5.960836 2.811007 10.617549 100 H 7.311474 3.950713 10.956026 101 H 2.295149 11.414194 10.916081 102 H 2.672125 10.327362 9.534677 103 H 1.423668 11.612196 9.360012 104 H 2.414870 14.534308 4.678246 105 H 3.267757 14.269540 3.124311 106 H 4.194726 14.774351 4.584948 107 H 7.035298 8.854496 2.721746 108 H 8.330929 9.177027 1.527554 109 H 6.624323 9.540934 1.105798 110 H 8.455607 13.652719 11.276549 111 H 9.386334 12.597581 12.389549 112 H 7.760642 13.189721 12.874800 113 H 6.161416 14.887007 11.195574 114 H 4.683074 15.365939 10.312124 115 H 5.799078 16.629948 10.941317 116 H 10.869005 16.174059 12.229853 117 H 12.430573 15.367994 11.858928 118 H 10.913248 14.425078 11.811320 119 H 12.072927 16.896128 2.223551 120 H 11.729851 15.135637 2.226705 121 H 13.334485 15.727280 2.742536 122 H 5.811765 14.667889 2.272113 123 H 7.548357 14.303056 2.063518 124 H 6.948267 15.977993 1.798432 125 H 11.667094 13.060934 1.257189 126 H 10.767583 12.966654 2.820041 127 H 10.530767 11.707200 1.572358 128 H 15.651189 15.805291 3.536833 129 H 16.365941 16.265319 5.114000 130 H 14.584420 16.081710 4.963263 131 H 13.999595 16.062035 9.583657 132 H 15.761275 16.419262 9.649961 133 H 14.900081 15.909030 11.135705 134 H 12.467168 9.475678 13.048494 135 H 13.747461 10.717105 13.138927 136 H 13.766292 9.506126 11.803004 137 H 17.136759 11.710515 10.802304 138 H 17.575787 10.112832 11.499940 139 H 15.897088 10.736934 11.644971 140 H 12.762789 5.117046 11.990826 141 H 12.972294 6.893732 12.064150 142 H 14.311329 5.817897 12.577920 143 H 13.782873 3.754206 3.104618 144 H 15.306670 4.524232 2.538587 145 H 13.761390 5.441477 2.506119 146 H 16.561533 11.196422 2.854364 147 H 15.355083 9.930578 2.463260 148 H 17.109391 9.582518 2.280906 149 H 12.706223 7.721213 2.944983 150 H 11.931882 8.701216 1.666232 151 H 12.460208 7.025148 1.297236 152 H 8.603819 2.546744 4.634470 153 H 9.605966 1.069640 4.850591 154 H 9.577221 1.906790 3.263570 155 H 13.065961 3.394373 9.697767 156 H 12.579503 1.666911 9.592244 157 H 12.336778 2.571766 11.123001 158 H 11.117691 8.032817 11.850819 159 H 10.230144 7.378663 13.276437 160 H 9.740338 8.948727 12.531778 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.524E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.102130 Norm of Displacement of Cartesian Coordinates: 0.155632 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 217 -18979.0189024 -0.0000865 0.000625 0.032308 Step 217 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.865086E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.624656E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.323084E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609454Ha -20.4270441Ha 1.49E-02 95.8m 1 Ef -18978.602429Ha -20.4200193Ha 1.16E-02 95.8m 2 Ef -18978.610485Ha -20.4280749Ha 2.57E-03 95.8m 3 Ef -18978.609746Ha -20.4273356Ha 1.24E-03 95.8m 4 Ef -18978.609638Ha -20.4272276Ha 8.60E-04 95.8m 5 Ef -18978.609596Ha -20.4271858Ha 5.91E-04 95.9m 6 Ef -18978.609587Ha -20.4271774Ha 9.15E-05 95.9m 7 Ef -18978.609607Ha -20.4271974Ha 3.92E-05 95.9m 8 Ef -18978.609612Ha -20.4272016Ha 1.84E-05 95.9m 9 Ef -18978.609613Ha -20.4272028Ha 1.07E-05 95.9m 10 Ef -18978.609614Ha -20.4272039Ha 6.21E-06 96.0m 11 Ef -18978.609615Ha -20.4272051Ha 2.38E-06 96.0m 12 Ef -18978.609616Ha -20.4272057Ha 9.99E-07 96.0m 13 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: -0.12023Ha -3.272eV 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 16.574234 20.902509 17.338144 0.000216 0.000562 -0.000117 df S 14.478714 21.398546 21.403857 -0.000261 -0.000285 0.000295 df Au 16.877553 20.809389 8.597706 0.000295 -0.000222 -0.000944 df S 14.349713 21.249615 4.762865 -0.000281 -0.000101 0.000569 df Au 18.233425 24.036389 13.028232 -0.002522 0.000202 0.000335 df Au 21.992841 26.364007 16.056541 0.000149 0.001431 0.001626 df Au 13.928754 25.429969 10.197119 0.000125 0.000920 0.000154 df Au 14.444395 15.417608 12.616207 0.000353 -0.001209 -0.000273 df Au 10.534878 17.499905 15.622499 -0.003473 -0.002783 0.000169 df Au 15.406286 10.975504 9.885729 -0.004366 -0.002829 0.000019 df Au 23.369191 22.211514 13.265643 0.000579 -0.000147 -0.000681 df Au 26.839157 19.815521 16.224917 -0.006272 0.001640 -0.000903 df Au 22.344837 26.478324 10.622002 -0.000029 -0.002173 -0.001065 df Au 27.529512 19.568101 10.926923 0.006055 -0.001684 0.000738 df Au 13.484094 20.829309 12.835009 -0.000079 0.001567 -0.001160 df S 8.159892 15.279958 18.771437 -0.000417 -0.000161 -0.000047 df S 31.183404 18.068662 8.709685 0.000157 0.000092 -0.000282 df Au 23.817638 16.469116 13.236272 0.000519 0.001536 -0.001067 df Au 21.621521 19.190816 17.690575 0.000130 -0.000159 0.000963 df S 22.806949 21.265479 21.670827 -0.000001 -0.000095 -0.000384 df Au 22.129311 19.490085 8.829848 -0.000012 0.000216 0.000420 df S 23.890418 21.505118 5.069752 0.000350 0.000021 -0.000337 df Au 23.435598 12.071187 16.311499 0.003523 -0.002483 0.002765 df S 22.108980 30.475371 8.454330 -0.000732 0.000034 0.000278 df S 21.171733 30.024336 18.618730 0.000291 0.000589 -0.000764 df Au 19.572890 12.874227 12.916691 -0.000943 -0.000489 -0.001442 df S 26.756684 11.093599 19.222365 0.000869 0.000294 -0.001003 df Au 24.080601 11.759897 10.855089 -0.004818 0.002760 -0.000128 df S 27.787679 9.861681 9.013135 0.000216 -0.000356 -0.000198 df S 31.050498 18.721497 17.747491 0.000144 0.000113 -0.000185 df Au 15.493603 10.741940 15.196541 0.003627 0.003206 -0.000087 df S 12.217725 7.761663 16.340690 0.000277 0.000264 0.000137 df S 12.634674 8.772746 7.027289 -0.000087 0.000098 -0.000073 df S 13.337073 29.302036 7.868756 0.000227 0.000420 -0.000189 df Au 17.606203 15.591391 17.264893 0.002225 -0.001356 -0.000444 df S 16.928309 13.396761 21.233093 -0.001265 0.000659 0.000047 df Au 18.364463 15.689223 8.524334 -0.000247 0.000373 0.000733 df S 19.612388 13.350704 4.734715 0.000242 -0.000022 -0.000353 df Au 13.642001 25.294017 15.547179 0.000240 -0.001992 0.000708 df Au 10.327354 17.782054 10.252359 0.003820 0.002896 -0.000093 df S 7.016853 15.559968 8.056005 0.000085 0.000019 -0.000245 df S 12.484866 29.552015 16.803173 0.000107 0.000017 0.000052 df Au 10.199645 11.529215 17.552212 -0.000129 0.000083 -0.000564 df Au 9.862788 12.216049 7.482500 0.000024 -0.000035 0.000146 df Au 16.818103 29.716293 17.774454 -0.000120 -0.000269 -0.000109 df Au 17.723658 29.861290 8.211902 0.000359 0.000236 0.000131 df Au 28.850601 14.956502 18.621498 -0.000410 0.000003 -0.000092 df Au 29.393766 13.999163 8.747789 -0.000182 0.000196 0.000173 df Au 20.219567 9.678033 7.191255 -0.000301 -0.000106 0.000172 df S 20.799720 5.719108 9.157593 0.000178 0.000008 -0.000158 df Au 20.352661 6.254665 13.538605 -0.000043 0.000034 0.000136 df Au 19.008098 9.829064 19.517084 0.000096 -0.000024 0.000307 df S 20.104974 5.797367 17.946452 -0.000049 0.000077 -0.000178 df Au 26.472467 24.147426 7.565768 0.000041 0.000140 -0.000056 df S 29.817758 26.344989 9.530317 -0.000035 -0.000243 -0.000023 df Au 29.092848 26.264520 13.901338 0.000046 -0.000052 0.000018 df Au 25.742708 23.996155 19.729615 -0.000191 0.000081 -0.000013 df S 29.113438 26.540512 18.323884 0.000239 0.000118 -0.000010 df Au 10.608233 22.283148 6.948026 0.000250 0.000263 -0.000089 df S 6.685027 23.440846 8.742599 -0.000353 -0.000117 0.000114 df Au 7.165971 23.391432 13.158747 0.000023 0.000192 0.000245 df Au 10.721652 22.543031 19.330736 0.000666 0.002812 -0.000533 df S 6.837775 23.770478 17.559510 0.000166 -0.001634 0.000027 df Au 18.875702 18.583119 13.097295 0.000975 -0.001898 0.003385 df C 6.517627 16.922853 4.904051 -0.000164 0.000012 0.000056 df C 13.967030 9.145870 3.842568 -0.000072 0.000011 0.000013 df C 9.633797 16.039559 21.826657 0.000100 0.000041 0.000523 df C 13.002076 6.161198 19.321555 0.000028 -0.000062 -0.000003 df C 4.497337 21.426743 18.567716 0.000097 0.000296 0.000050 df C 6.326138 26.806649 7.977115 0.000240 -0.000234 0.000014 df C 13.925390 18.001346 3.617082 -0.000009 -0.000018 0.000159 df C 15.815462 24.298858 22.732757 -0.000247 -0.001639 -0.001113 df C 10.841239 29.516681 19.859896 0.000184 -0.000073 -0.000492 df C 21.472997 29.106675 21.954164 -0.000066 -0.000137 -0.000343 df C 23.161253 30.125389 5.162155 0.000013 0.000044 0.000283 df C 12.894740 28.471045 4.522573 -0.000015 -0.000025 -0.000005 df C 21.281525 23.415847 3.822184 -0.000301 -0.000124 -0.000078 df C 29.392580 29.694421 8.734071 0.000098 0.000194 0.000099 df C 28.272932 29.837339 18.981108 -0.000141 -0.000026 -0.000026 df C 24.812405 19.124130 23.530804 -0.000216 -0.000403 -0.000121 df C 31.712839 20.203908 20.814616 -0.000265 0.000003 0.000027 df C 25.475131 11.228513 22.444395 -0.000665 -0.000391 -0.000220 df C 27.115307 8.863974 5.757529 -0.000088 0.000073 -0.000215 df C 30.899020 19.125835 5.415361 -0.000023 0.000090 0.000346 df C 22.769391 14.525218 3.913798 0.000176 -0.000132 -0.000054 df C 18.016525 3.865817 8.229609 0.000013 0.000047 -0.000006 df C 23.320449 4.996282 18.954267 -0.000050 -0.000172 -0.000233 df C 19.168092 15.007890 23.325270 0.000154 -0.000039 0.000096 df H 5.362689 15.590925 3.811310 0.000147 -0.000072 -0.000075 df H 8.306211 17.277821 3.930342 0.000022 0.000058 0.000039 df H 5.496457 18.707354 5.167251 -0.000052 -0.000066 -0.000005 df H 12.526524 8.535278 2.480718 0.000004 0.000027 -0.000007 df H 15.637204 7.921864 3.713937 0.000024 0.000018 -0.000002 df H 14.523808 11.103655 3.469581 0.000030 0.000003 -0.000004 df H 11.696549 15.910540 21.718626 -0.000010 0.000020 -0.000056 df H 8.905230 14.696087 23.228926 0.000033 -0.000040 -0.000091 df H 9.076668 17.974589 22.328422 -0.000004 -0.000019 -0.000030 df H 14.382457 4.678121 18.885254 -0.000011 0.000029 -0.000004 df H 11.257648 5.315638 20.059989 -0.000018 0.000026 0.000003 df H 13.807478 7.470881 20.706063 -0.000014 -0.000009 -0.000009 df H 4.334058 21.560404 20.630766 -0.000006 0.000020 0.000042 df H 5.047824 19.507298 18.019924 -0.000045 0.000008 0.000011 df H 2.690576 21.936825 17.686881 -0.000041 0.000024 0.000003 df H 4.566106 27.464739 8.855167 -0.000062 0.000035 -0.000063 df H 6.173439 26.969089 5.914929 -0.000113 -0.000012 -0.000044 df H 7.928703 27.918438 8.673611 -0.000051 0.000008 -0.000028 df H 13.302553 16.737752 5.136026 -0.000021 0.000016 0.000011 df H 15.753675 17.352997 2.884273 0.000008 0.000013 -0.000065 df H 12.529655 18.040224 2.083179 0.000064 -0.000022 -0.000049 df H 15.954319 25.797900 21.303223 -0.000103 0.000247 0.000109 df H 17.714992 23.819187 23.415836 -0.000026 0.000145 0.000165 df H 14.633180 24.924737 24.319261 -0.000034 0.000306 0.000060 df H 11.653977 28.123128 21.155358 -0.000013 -0.000009 0.000057 df H 8.860074 29.031059 19.489182 -0.000024 0.000037 0.000056 df H 10.970615 31.417008 20.681540 0.000054 -0.000006 0.000108 df H 20.541318 30.556252 23.108338 0.000013 0.000005 0.000073 df H 23.495601 29.038959 22.409306 0.000036 0.000104 0.000125 df H 20.630654 27.253057 22.311747 -0.000028 -0.000002 0.000012 df H 22.816132 31.926896 4.194630 -0.000011 -0.000002 -0.000050 df H 22.148886 28.603376 4.202133 0.000015 -0.000071 -0.000022 df H 25.190024 29.704182 5.169460 -0.000031 0.000021 -0.000020 df H 10.971035 27.729635 4.304741 -0.000018 -0.000036 0.000032 df H 14.250844 27.037675 3.900203 0.000011 0.000033 -0.000025 df H 13.118184 30.204643 3.405948 0.000021 -0.000001 0.000002 df H 22.054960 24.676853 2.369059 -0.000015 0.000134 0.000071 df H 20.357121 24.502822 5.323094 0.000050 -0.000006 0.000008 df H 19.907232 22.119436 2.969530 0.000147 0.000001 -0.000078 df H 29.569260 29.880000 6.676070 -0.000034 -0.000015 -0.000034 df H 30.918881 30.751651 9.656990 0.000041 -0.000042 -0.000052 df H 27.553034 30.400365 9.371676 0.000004 -0.000036 -0.000041 df H 26.469759 30.356543 18.106106 -0.000003 -0.000014 -0.000001 df H 29.800288 31.024689 18.233604 0.000003 0.000020 -0.000013 df H 28.169452 30.062880 21.039900 0.000101 0.000027 0.000008 df H 23.558057 17.908767 24.647867 -0.000002 0.000141 0.000142 df H 25.979619 20.253742 24.820052 0.000058 0.000046 0.000044 df H 26.013254 17.966459 22.295423 0.000105 0.000137 0.000003 df H 32.377229 22.129272 20.430772 0.000087 -0.000000 0.000034 df H 33.206594 19.110025 21.748700 0.000003 -0.000019 0.000025 df H 30.032816 20.286332 22.017006 0.000075 -0.000083 0.000005 df H 24.129384 9.665784 22.665685 0.000293 -0.000151 0.000089 df H 24.518410 13.024308 22.799039 0.000291 0.000180 0.000089 df H 27.054009 10.997414 23.770761 0.000018 0.000136 0.000064 df H 26.047663 7.090951 5.872218 0.000019 -0.000019 0.000007 df H 28.926805 8.545325 4.800876 0.000004 -0.000042 0.000024 df H 26.006007 10.277123 4.735537 0.000024 0.000001 0.000024 df H 31.292377 21.161551 5.384185 0.000047 -0.000043 -0.000009 df H 29.008603 18.771851 4.650886 -0.000013 -0.000046 -0.000046 df H 32.322453 18.110902 4.297685 -0.000018 -0.000036 -0.000047 df H 24.010775 14.590515 5.571503 -0.000045 0.000057 0.000016 df H 22.552031 16.439805 3.150242 -0.000000 0.000043 0.000052 df H 23.552900 13.271985 2.458742 -0.000102 0.000081 -0.000049 df H 16.257371 4.813753 8.770597 0.000013 -0.000035 0.000023 df H 18.151740 2.021270 9.168820 0.000026 -0.000032 -0.000028 df H 18.089579 3.608868 6.173016 -0.000016 0.000026 -0.000013 df H 24.695042 6.412758 18.330373 0.000030 0.000082 0.000050 df H 23.776987 3.147734 18.133053 -0.000034 -0.000008 0.000058 df H 23.314397 4.859870 21.023629 0.000049 0.000057 0.000037 df H 21.011424 15.167235 22.406386 0.000009 0.000018 -0.000006 df H 19.321143 13.936208 25.094144 -0.000021 -0.000017 -0.000006 df H 18.407744 16.905031 23.684050 0.000011 0.000037 -0.000040 df binding energy -20.8365630Ha -566.99197eV -13075.402kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0968743Ha Electrostatic = 5.0147370Ha Exchange-correlation = 7.3490093Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4093573Ha ===================== Total DFT-D energy = -18979.0189730Ha Total Energy Binding E Time Iter Ef -18979.018973Ha -20.8365630Ha 96.1m 14 Df binding energy extrapolated to T=0K -20.8365630 Ha -566.99197 eV Evaluating last optimization step: Predicted energy change = -0.524E-04 Ha Actual energy change = -0.706E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.770707 11.061132 9.174951 2 S 7.661805 11.323623 11.326434 3 Au 8.931216 11.011854 4.549710 4 S 7.593541 11.244812 2.520400 5 Au 9.648713 12.719509 6.894243 6 Au 11.638110 13.951232 8.496755 7 Au 7.370779 13.456960 5.396083 8 Au 7.643645 8.158647 6.676209 9 Au 5.574818 9.260551 8.267071 10 Au 8.152656 5.807987 5.231303 11 Au 12.366443 11.753827 7.019876 12 Au 14.202670 10.485922 8.585857 13 Au 11.824379 14.011726 5.620922 14 Au 14.567990 10.354993 5.782278 15 Au 7.135475 11.022396 6.791994 16 S 4.318029 8.085806 9.933417 17 S 16.501547 9.561524 4.608967 18 Au 12.603751 8.715081 7.004334 19 Au 11.441616 10.155343 9.361449 20 S 12.068918 11.253207 11.467708 21 Au 11.710327 10.313709 4.672554 22 S 12.642265 11.380018 2.682797 23 Au 12.401584 6.387797 8.631674 24 S 11.699568 16.126872 4.473839 25 S 11.203599 15.888194 9.852607 26 Au 10.357527 6.812747 6.835219 27 S 14.159028 5.870480 10.172038 28 Au 12.742905 6.223069 5.744266 29 S 14.704607 5.218577 4.769546 30 S 16.431216 9.906989 9.391568 31 Au 8.198862 5.684390 8.041663 32 S 6.465342 4.107295 8.647121 33 S 6.685982 4.642337 3.718681 34 S 7.057675 15.505970 4.163966 35 Au 9.316801 8.250609 9.136188 36 S 8.958075 7.089261 11.236069 37 Au 9.718055 8.302379 4.510883 38 S 10.378429 7.064888 2.505503 39 Au 7.219036 13.385017 8.227213 40 Au 5.465000 9.409858 5.425315 41 S 3.713159 8.233980 4.263054 42 S 6.606707 15.638253 8.891856 43 Au 5.397420 6.100998 9.288231 44 Au 5.219163 6.464455 3.959569 45 Au 8.899757 15.725185 9.405836 46 Au 9.378956 15.801914 4.345551 47 Au 15.267081 7.914640 9.854072 48 Au 15.554511 7.408038 4.629131 49 Au 10.699734 5.121395 3.805448 50 S 11.006738 3.026421 4.845989 51 Au 10.770164 3.309826 7.164321 52 Au 10.058652 5.201317 10.327996 53 S 10.639094 3.067835 9.496853 54 Au 14.008626 12.778267 4.003632 55 S 15.778878 13.941168 5.043227 56 Au 15.395272 13.898586 7.356271 57 Au 13.622455 12.698219 10.440463 58 S 15.406168 14.044634 9.696582 59 Au 5.613635 11.791734 3.676737 60 S 3.537564 12.404362 4.626384 61 Au 3.792068 12.378212 6.963309 62 Au 5.673654 11.929258 10.229385 63 S 3.618395 12.578795 9.292092 64 Au 9.988591 9.833763 6.930790 65 C 3.448980 8.955188 2.595112 66 C 7.391034 4.839786 2.033400 67 C 5.097986 8.487769 11.550170 68 C 6.880402 3.260365 10.224526 69 C 2.379888 11.338544 9.825612 70 C 3.347648 14.185468 4.221308 71 C 7.368999 9.525902 1.914078 72 C 8.369182 12.858402 12.029657 73 C 5.736937 15.619555 10.509404 74 C 11.363021 15.402589 11.617644 75 C 12.256407 15.941669 2.731695 76 C 6.823603 15.066228 2.393242 77 C 11.261698 12.391133 2.022613 78 C 15.553883 15.713611 4.621871 79 C 14.961391 15.789240 10.044370 80 C 13.130159 10.120054 12.451965 81 C 16.781712 10.691448 11.014621 82 C 13.480859 5.941873 11.877062 83 C 14.348802 4.690613 3.046753 84 C 16.351057 10.120956 2.865686 85 C 12.049043 7.686414 2.071092 86 C 9.533934 2.045702 4.354921 87 C 12.340650 2.643919 10.030166 88 C 10.143317 7.941833 12.343202 89 H 2.837813 8.250362 2.016858 90 H 4.395458 9.143029 2.079848 91 H 2.908600 9.899506 2.734392 92 H 6.628751 4.516675 1.312740 93 H 8.274852 4.192070 1.965331 94 H 7.685668 5.875801 1.836023 95 H 6.189547 8.419495 11.493002 96 H 4.712445 7.776835 12.292218 97 H 4.803166 9.511743 11.815692 98 H 7.610869 2.475555 9.993646 99 H 5.957291 2.812914 10.615289 100 H 7.306602 3.953420 10.957176 101 H 2.293485 11.409274 10.917331 102 H 2.671193 10.322818 9.535733 103 H 1.423792 11.608468 9.359494 104 H 2.416279 14.533714 4.685953 105 H 3.266843 14.271427 3.130046 106 H 4.195689 14.773801 4.589877 107 H 7.039408 8.857237 2.717868 108 H 8.336486 9.182811 1.526292 109 H 6.630408 9.546476 1.102371 110 H 8.442662 13.651661 11.273180 111 H 9.374370 12.604571 12.391127 112 H 7.743545 13.189603 12.869199 113 H 6.167019 14.882118 11.194933 114 H 4.688549 15.362575 10.313231 115 H 5.805399 16.625165 10.944200 116 H 10.869997 16.169672 12.228406 117 H 12.433337 15.366755 11.858494 118 H 10.917272 14.421697 11.806868 119 H 12.073777 16.894986 2.219702 120 H 11.720686 15.136255 2.223673 121 H 13.329987 15.718776 2.735560 122 H 5.805622 14.673891 2.277971 123 H 7.541222 14.307721 2.063899 124 H 6.941844 15.983609 1.802350 125 H 11.670982 13.058428 1.253652 126 H 10.772525 12.966335 2.816860 127 H 10.534454 11.705102 1.571408 128 H 15.647379 15.811815 3.532824 129 H 16.361567 16.273073 5.110259 130 H 14.580438 16.087180 4.959277 131 H 14.007193 16.063991 9.581339 132 H 15.769634 16.417559 9.648808 133 H 14.906632 15.908591 11.133835 134 H 12.466387 9.476911 13.043089 135 H 13.747822 10.717819 13.134206 136 H 13.765621 9.507440 11.798230 137 H 17.133292 11.710307 10.811499 138 H 17.572173 10.112590 11.508916 139 H 15.892682 10.735065 11.650898 140 H 12.768720 5.114913 11.994164 141 H 12.974584 6.892167 12.064732 142 H 14.316365 5.819581 12.578945 143 H 13.783830 3.752370 3.107444 144 H 15.307406 4.521991 2.540514 145 H 13.761786 5.438420 2.505938 146 H 16.559213 11.198210 2.849188 147 H 15.350692 9.933636 2.461143 148 H 17.104305 9.583877 2.274237 149 H 12.705955 7.720968 2.948312 150 H 11.934021 8.699570 1.667036 151 H 12.463658 7.023232 1.301110 152 H 8.603030 2.547329 4.641200 153 H 9.605487 1.069610 4.851931 154 H 9.572593 1.909731 3.266620 155 H 13.068054 3.393485 9.700016 156 H 12.582240 1.665709 9.595598 157 H 12.337447 2.571732 11.125226 158 H 11.118767 8.026155 11.856949 159 H 10.224309 7.374723 13.279249 160 H 9.740959 8.945757 12.533059 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.416E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.090270 Norm of Displacement of Cartesian Coordinates: 0.131020 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 218 -18979.0189730 -0.0000706 0.000663 0.020223 Step 218 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.706492E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.662729E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.202231E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609617Ha -20.4272066Ha 1.49E-02 96.2m 1 Ef -18978.602538Ha -20.4201281Ha 1.16E-02 96.2m 2 Ef -18978.610588Ha -20.4281776Ha 2.56E-03 96.2m 3 Ef -18978.609852Ha -20.4274420Ha 1.24E-03 96.2m 4 Ef -18978.609744Ha -20.4273342Ha 8.60E-04 96.3m 5 Ef -18978.609703Ha -20.4272929Ha 5.96E-04 96.3m 6 Ef -18978.609694Ha -20.4272840Ha 9.15E-05 96.3m 7 Ef -18978.609714Ha -20.4273041Ha 3.92E-05 96.3m 8 Ef -18978.609718Ha -20.4273082Ha 1.83E-05 96.3m 9 Ef -18978.609720Ha -20.4273095Ha 1.07E-05 96.4m 10 Ef -18978.609721Ha -20.4273106Ha 6.04E-06 96.4m 11 Ef -18978.609722Ha -20.4273118Ha 2.32E-06 96.4m 12 Ef -18978.609722Ha -20.4273123Ha 9.77E-07 96.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.12024Ha -3.272eV 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 16.578699 20.905176 17.336538 0.000131 0.000593 -0.000259 df S 14.477957 21.390720 21.401443 -0.000825 -0.000870 -0.000068 df Au 16.883215 20.813698 8.597793 0.000501 -0.000110 -0.000944 df S 14.356179 21.256626 4.762037 -0.000308 -0.000070 0.000532 df Au 18.236288 24.034299 13.027639 -0.002491 0.000079 0.000422 df Au 21.997985 26.359726 16.052992 0.000211 0.001128 0.001477 df Au 13.927555 25.433461 10.199590 0.000003 0.001033 0.000088 df Au 14.446265 15.421597 12.614431 0.000426 -0.001117 -0.000306 df Au 10.528149 17.498346 15.617511 -0.003669 -0.002821 0.000154 df Au 15.415028 10.978455 9.886161 -0.004230 -0.002810 -0.000038 df Au 23.373601 22.211402 13.262127 0.000439 -0.000109 -0.000571 df Au 26.847020 19.818173 16.224388 -0.006274 0.001718 -0.000766 df Au 22.342348 26.478953 10.617032 -0.000098 -0.001994 -0.001131 df Au 27.535111 19.569228 10.925189 0.006115 -0.001730 0.000668 df Au 13.485022 20.830690 12.839765 0.000027 0.001765 -0.000736 df S 8.153957 15.277510 18.763951 -0.000210 -0.000074 0.000001 df S 31.184480 18.069461 8.702265 0.000105 0.000076 -0.000106 df Au 23.822994 16.471752 13.234411 0.000482 0.001602 -0.001044 df Au 21.627043 19.190466 17.682573 0.000205 -0.000165 0.000770 df S 22.806746 21.267293 21.663546 -0.000087 -0.000046 -0.000412 df Au 22.131253 19.489529 8.826797 -0.000090 0.000175 0.000376 df S 23.895903 21.501787 5.068233 0.000321 -0.000042 -0.000297 df Au 23.438117 12.075885 16.312338 0.003377 -0.002386 0.002661 df S 22.109720 30.474710 8.448879 -0.000556 -0.000010 0.000492 df S 21.178708 30.019518 18.620750 0.000410 0.000654 -0.000671 df Au 19.574897 12.881994 12.920503 -0.000850 -0.000306 -0.001395 df S 26.759854 11.090807 19.223249 0.000927 0.000171 -0.000962 df Au 24.078793 11.758740 10.855064 -0.004746 0.002686 -0.000205 df S 27.786943 9.863984 9.014234 0.000143 -0.000363 -0.000303 df S 31.055046 18.720714 17.755824 0.000220 0.000178 0.000075 df Au 15.493032 10.744791 15.198882 0.003522 0.003119 0.000050 df S 12.219708 7.760602 16.340481 0.000365 0.000098 0.000149 df S 12.632442 8.775915 7.035817 -0.000213 -0.000015 -0.000037 df S 13.334062 29.307749 7.876338 0.000201 0.000391 -0.000159 df Au 17.605355 15.594978 17.263741 0.002197 -0.001313 -0.000609 df S 16.925669 13.397410 21.230221 -0.001215 0.000640 0.000076 df Au 18.371117 15.688398 8.521293 -0.000061 0.000249 0.000669 df S 19.614679 13.346692 4.732897 0.000129 -0.000010 -0.000394 df Au 13.646780 25.292496 15.548946 0.000284 -0.002088 0.000665 df Au 10.328009 17.783160 10.250687 0.003668 0.002800 -0.000082 df S 7.015286 15.566899 8.051039 -0.000021 0.000086 -0.000285 df S 12.491266 29.548500 16.805213 0.000328 -0.000127 -0.000132 df Au 10.195120 11.527204 17.549442 -0.000270 0.000245 -0.000433 df Au 9.861751 12.221267 7.483347 0.000053 -0.000031 0.000103 df Au 16.823928 29.714587 17.773996 -0.000340 -0.000233 -0.000217 df Au 17.721937 29.864945 8.210572 0.000296 0.000247 0.000045 df Au 28.856658 14.952168 18.620438 -0.000390 -0.000118 -0.000188 df Au 29.392280 14.001395 8.742346 -0.000193 0.000240 0.000147 df Au 20.221612 9.675119 7.192227 -0.000268 -0.000008 0.000177 df S 20.799581 5.716013 9.161724 0.000198 -0.000137 -0.000061 df Au 20.352952 6.254456 13.541948 -0.000116 0.000087 0.000049 df Au 19.006568 9.828640 19.517450 0.000037 -0.000029 0.000283 df S 20.106665 5.796235 17.950111 0.000080 -0.000033 -0.000135 df Au 26.475399 24.148601 7.561567 -0.000005 0.000102 -0.000126 df S 29.815422 26.355608 9.525050 -0.000057 -0.000077 -0.000002 df Au 29.093817 26.268362 13.896182 0.000036 -0.000080 0.000021 df Au 25.745560 23.995399 19.722990 -0.000154 0.000023 -0.000107 df S 29.118168 26.537573 18.319434 0.000211 0.000041 0.000036 df Au 10.613935 22.285659 6.948751 0.000241 0.000259 -0.000022 df S 6.690469 23.439544 8.744763 -0.000308 -0.000073 -0.000026 df Au 7.170644 23.385002 13.161993 0.000114 0.000140 0.000232 df Au 10.725557 22.531212 19.324515 0.001029 0.002752 -0.000596 df S 6.838785 23.762847 17.563932 0.000267 -0.001523 0.000217 df Au 18.878286 18.583710 13.095100 0.000960 -0.001852 0.003539 df C 6.522614 16.928422 4.897806 -0.000026 0.000060 0.000086 df C 13.964971 9.141096 3.849660 -0.000005 0.000037 -0.000032 df C 9.621119 16.034248 21.821830 0.000075 -0.000007 0.000321 df C 13.000044 6.162798 19.323489 0.000003 -0.000001 0.000004 df C 4.495461 21.418974 18.570393 -0.000211 0.000069 0.000190 df C 6.325991 26.805875 7.985269 0.000072 -0.000292 0.000053 df C 13.934962 18.009552 3.610589 -0.000036 -0.000092 -0.000009 df C 15.802399 24.300552 22.734866 -0.000112 -0.000961 -0.000528 df C 10.848035 29.509756 19.863387 0.000175 -0.000079 -0.000336 df C 21.477005 29.097825 21.955767 -0.000015 -0.000090 -0.000196 df C 23.152851 30.124032 5.152721 -0.000071 -0.000026 0.000082 df C 12.881295 28.482346 4.529976 -0.000071 -0.000049 -0.000057 df C 21.291443 23.416891 3.818640 -0.000154 -0.000106 -0.000119 df C 29.384044 29.703440 8.728377 0.000145 0.000131 -0.000012 df C 28.281038 29.835119 18.978638 -0.000109 -0.000018 0.000003 df C 24.812732 19.124816 23.521549 -0.000181 -0.000170 -0.000040 df C 31.712761 20.204141 20.822726 -0.000202 0.000001 0.000024 df C 25.479130 11.235716 22.445705 -0.000230 -0.000256 0.000092 df C 27.116576 8.858443 5.761632 -0.000010 0.000092 -0.000033 df C 30.896012 19.127074 5.407477 -0.000007 0.000013 0.000149 df C 22.773733 14.520101 3.918341 0.000052 -0.000057 0.000018 df C 18.013986 3.865860 8.235416 0.000046 0.000088 0.000028 df C 23.321371 4.998139 18.961266 -0.000076 -0.000100 -0.000151 df C 19.160725 15.005200 23.329671 0.000165 -0.000024 0.000079 df H 5.353465 15.604151 3.810950 0.000071 -0.000050 -0.000033 df H 8.311917 17.265419 3.919283 0.000006 -0.000032 0.000019 df H 5.516680 18.721572 5.159779 -0.000054 -0.000078 0.000008 df H 12.523596 8.530196 2.488819 0.000004 0.000031 -0.000025 df H 15.633156 7.914157 3.723434 0.000018 0.000009 0.000006 df H 14.524576 11.097310 3.472924 0.000023 0.000003 -0.000009 df H 11.684077 15.904194 21.719084 -0.000014 0.000025 -0.000047 df H 8.887593 14.689929 23.220875 -0.000010 -0.000066 -0.000078 df H 9.064019 17.969092 22.324834 -0.000012 -0.000008 0.000005 df H 14.382225 4.680210 18.891053 -0.000014 0.000008 0.000005 df H 11.254491 5.316265 20.057937 -0.000016 0.000019 -0.000049 df H 13.801591 7.473864 20.708907 -0.000008 -0.000006 -0.000014 df H 4.331148 21.553457 20.633162 0.000049 0.000031 0.000015 df H 5.046528 19.499779 18.022819 -0.000022 0.000049 0.000018 df H 2.691091 21.931070 17.686223 0.000032 0.000056 -0.000060 df H 4.566502 27.460753 8.866667 -0.000025 0.000053 -0.000020 df H 6.172166 26.971479 5.923361 -0.000040 -0.000006 -0.000062 df H 7.928101 27.918788 8.681354 -0.000025 0.000034 -0.000063 df H 13.312050 16.743507 5.127423 0.000010 0.000020 0.000018 df H 15.764568 17.363397 2.879402 0.000003 0.000013 -0.000010 df H 12.540480 18.050080 2.075813 0.000078 -0.000004 -0.000011 df H 15.938846 25.797526 21.302938 -0.000015 0.000230 0.000046 df H 17.703244 23.828752 23.418804 -0.000022 0.000204 -0.000008 df H 14.613396 24.921371 24.317748 -0.000075 0.000269 -0.000035 df H 11.661264 28.114902 21.156836 -0.000046 0.000013 0.000037 df H 8.867177 29.023188 19.491927 -0.000038 0.000010 0.000050 df H 10.976376 31.409001 20.687807 0.000049 -0.000003 0.000153 df H 20.542318 30.544641 23.110902 -0.000036 -0.000025 0.000069 df H 23.499288 29.030724 22.412103 0.000022 0.000076 0.000082 df H 20.635927 27.242924 22.309383 -0.000015 0.000012 -0.000007 df H 22.813927 31.928985 4.189662 0.000012 0.000018 -0.000013 df H 22.129876 28.608500 4.194124 0.000025 -0.000042 0.000015 df H 25.179624 29.692624 5.154602 -0.000006 0.000044 -0.000026 df H 10.956528 27.742911 4.316231 0.000006 -0.000030 0.000029 df H 14.234560 27.048830 3.901962 0.000005 0.000036 -0.000018 df H 13.102829 30.217858 3.416044 0.000007 0.000013 0.000028 df H 22.067527 24.673091 2.362812 -0.000022 0.000130 0.000075 df H 20.370763 24.509189 5.318136 0.000029 0.000023 0.000021 df H 19.911746 22.123470 2.970095 0.000092 0.000020 -0.000018 df H 29.561734 29.888802 6.670555 -0.000036 -0.000045 -0.000012 df H 30.907426 30.763479 9.652842 0.000006 -0.000052 -0.000001 df H 27.543007 30.406371 9.365120 0.000022 -0.000016 -0.000014 df H 26.479421 30.357383 18.102142 -0.000004 -0.000001 -0.000013 df H 29.810896 31.020723 18.233332 0.000015 0.000023 -0.000040 df H 28.175256 30.059687 21.037377 0.000070 0.000041 -0.000009 df H 23.558287 17.906756 24.635510 -0.000007 0.000044 0.000030 df H 25.980905 20.251966 24.811885 0.000101 0.000023 -0.000005 df H 26.012712 17.967134 22.285117 0.000088 0.000045 0.000017 df H 32.376158 22.129430 20.437421 0.000047 -0.000034 -0.000003 df H 33.206144 19.111604 21.758762 -0.000012 -0.000013 0.000001 df H 30.031273 20.287146 22.022887 0.000078 -0.000050 -0.000025 df H 24.131309 9.674833 22.669317 0.000166 -0.000087 0.000043 df H 24.519369 13.031298 22.792806 0.000110 0.000101 -0.000009 df H 27.056808 11.007383 23.773302 -0.000045 0.000088 -0.000019 df H 26.051076 7.084180 5.879183 -0.000012 -0.000029 -0.000020 df H 28.928500 8.540331 4.805533 0.000003 -0.000029 0.000008 df H 26.005342 10.267404 4.735758 0.000008 -0.000003 0.000003 df H 31.289583 21.162793 5.376306 0.000020 -0.000026 -0.000009 df H 29.004049 18.774536 4.646514 -0.000017 0.000015 -0.000003 df H 32.317747 18.111904 4.288110 -0.000015 -0.000007 -0.000020 df H 24.011360 14.586982 5.578876 -0.000003 0.000016 0.000003 df H 22.558885 16.433593 3.151321 0.000013 0.000035 0.000045 df H 23.562517 13.264755 2.467828 -0.000036 0.000053 -0.000011 df H 16.255928 4.814796 8.778226 0.000003 -0.000042 0.000014 df H 18.148684 2.020806 9.173728 0.000043 -0.000031 -0.000031 df H 18.084685 3.609454 6.178610 -0.000037 0.000033 -0.000030 df H 24.696151 6.414740 18.338022 0.000050 0.000054 0.000004 df H 23.780373 3.149571 18.141346 -0.000016 -0.000006 0.000047 df H 23.311570 4.862274 21.030529 -0.000017 0.000038 0.000009 df H 21.007752 15.161235 22.417831 0.000019 -0.000026 0.000027 df H 19.305598 13.932663 25.098560 -0.000045 0.000001 -0.000034 df H 18.401671 16.903075 23.687234 -0.000015 0.000024 0.000002 df binding energy -20.8366201Ha -566.99352eV -13075.438kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0956939Ha Electrostatic = 5.0136410Ha Exchange-correlation = 7.3488182Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4093077Ha ===================== Total DFT-D energy = -18979.0190301Ha Total Energy Binding E Time Iter Ef -18979.019030Ha -20.8366201Ha 96.5m 14 Df binding energy extrapolated to T=0K -20.8366201 Ha -566.99352 eV Evaluating last optimization step: Predicted energy change = -0.416E-04 Ha Actual energy change = -0.571E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773070 11.062543 9.174101 2 S 7.661405 11.319482 11.325156 3 Au 8.934212 11.014135 4.549756 4 S 7.596963 11.248522 2.519962 5 Au 9.650228 12.718404 6.893930 6 Au 11.640832 13.948966 8.494877 7 Au 7.370145 13.458808 5.397390 8 Au 7.644634 8.160758 6.675270 9 Au 5.571256 9.259726 8.264431 10 Au 8.157282 5.809548 5.231531 11 Au 12.368777 11.753768 7.018015 12 Au 14.206831 10.487326 8.585577 13 Au 11.823062 14.012058 5.618291 14 Au 14.570953 10.355589 5.781361 15 Au 7.135966 11.023126 6.794511 16 S 4.314888 8.084510 9.929455 17 S 16.502116 9.561947 4.605040 18 Au 12.606586 8.716476 7.003349 19 Au 11.444538 10.155157 9.357215 20 S 12.068810 11.254167 11.463855 21 Au 11.711355 10.313415 4.670940 22 S 12.645168 11.378256 2.681993 23 Au 12.402917 6.390283 8.632118 24 S 11.699960 16.126522 4.470954 25 S 11.207289 15.885645 9.853677 26 Au 10.358589 6.816858 6.837236 27 S 14.160705 5.869002 10.172505 28 Au 12.741949 6.222457 5.744253 29 S 14.704217 5.219796 4.770127 30 S 16.433623 9.906575 9.395977 31 Au 8.198560 5.685898 8.042902 32 S 6.466391 4.106734 8.647010 33 S 6.684800 4.644014 3.723194 34 S 7.056081 15.508993 4.167979 35 Au 9.316353 8.252507 9.135578 36 S 8.956678 7.089604 11.234549 37 Au 9.721576 8.301943 4.509274 38 S 10.379641 7.062765 2.504541 39 Au 7.221565 13.384213 8.228148 40 Au 5.465347 9.410443 5.424430 41 S 3.712329 8.237648 4.260426 42 S 6.610093 15.636393 8.892936 43 Au 5.395025 6.099934 9.286765 44 Au 5.218614 6.467216 3.960017 45 Au 8.902839 15.724282 9.405594 46 Au 9.378045 15.803848 4.344848 47 Au 15.270286 7.912347 9.853511 48 Au 15.553725 7.409219 4.626250 49 Au 10.700816 5.119853 3.805963 50 S 11.006664 3.024784 4.848176 51 Au 10.770318 3.309716 7.166090 52 Au 10.057843 5.201092 10.328190 53 S 10.639989 3.067235 9.498790 54 Au 14.010178 12.778889 4.001409 55 S 15.777642 13.946787 5.040439 56 Au 15.395785 13.900619 7.353543 57 Au 13.623964 12.697818 10.436957 58 S 15.408671 14.043079 9.694227 59 Au 5.616653 11.793063 3.677121 60 S 3.540444 12.403672 4.627529 61 Au 3.794541 12.374810 6.965027 62 Au 5.675720 11.923004 10.226093 63 S 3.618929 12.574757 9.294433 64 Au 9.989959 9.834076 6.929629 65 C 3.451619 8.958135 2.591808 66 C 7.389944 4.837260 2.037153 67 C 5.091277 8.484959 11.547615 68 C 6.879327 3.261212 10.225550 69 C 2.378895 11.334433 9.827029 70 C 3.347570 14.185058 4.225622 71 C 7.374064 9.530244 1.910642 72 C 8.362269 12.859298 12.030773 73 C 5.740533 15.615890 10.511252 74 C 11.365141 15.397906 11.618491 75 C 12.251961 15.940951 2.726703 76 C 6.816488 15.072209 2.397160 77 C 11.266946 12.391685 2.020737 78 C 15.549367 15.718384 4.618858 79 C 14.965681 15.788065 10.043063 80 C 13.130332 10.120417 12.447068 81 C 16.781671 10.691571 11.018912 82 C 13.482975 5.945685 11.877755 83 C 14.349474 4.687686 3.048924 84 C 16.349466 10.121612 2.861513 85 C 12.051341 7.683707 2.073497 86 C 9.532591 2.045725 4.357995 87 C 12.341138 2.644901 10.033870 88 C 10.139419 7.940410 12.345530 89 H 2.832932 8.257361 2.016668 90 H 4.398477 9.136466 2.073995 91 H 2.919301 9.907029 2.730437 92 H 6.627202 4.513986 1.317026 93 H 8.272710 4.187991 1.970356 94 H 7.686075 5.872444 1.837792 95 H 6.182947 8.416137 11.493244 96 H 4.703111 7.773575 12.287958 97 H 4.796472 9.508834 11.813793 98 H 7.610746 2.476660 9.996715 99 H 5.955620 2.813246 10.614203 100 H 7.303487 3.954998 10.958682 101 H 2.291945 11.405598 10.918599 102 H 2.670508 10.318839 9.537265 103 H 1.424064 11.605423 9.359146 104 H 2.416489 14.531605 4.692038 105 H 3.266169 14.272692 3.134508 106 H 4.195371 14.773986 4.593974 107 H 7.044434 8.860282 2.713316 108 H 8.342250 9.188314 1.523714 109 H 6.636136 9.551691 1.098473 110 H 8.434474 13.651463 11.273029 111 H 9.368153 12.609633 12.392697 112 H 7.733076 13.187822 12.868398 113 H 6.170875 14.877765 11.195715 114 H 4.692308 15.358410 10.314684 115 H 5.808448 16.620927 10.947516 116 H 10.870526 16.163528 12.229763 117 H 12.435288 15.362397 11.859974 118 H 10.920062 14.416334 11.805617 119 H 12.072610 16.896091 2.217074 120 H 11.710626 15.138966 2.219435 121 H 13.324483 15.712660 2.727698 122 H 5.797945 14.680916 2.284051 123 H 7.532605 14.313624 2.064829 124 H 6.933719 15.990602 1.807693 125 H 11.677632 13.056438 1.250346 126 H 10.779744 12.969704 2.814236 127 H 10.536842 11.707236 1.571706 128 H 15.643396 15.816473 3.529906 129 H 16.355505 16.279332 5.108064 130 H 14.575132 16.090358 4.955808 131 H 14.012306 16.064435 9.579241 132 H 15.775247 16.415460 9.648664 133 H 14.909703 15.906901 11.132501 134 H 12.466509 9.475847 13.036551 135 H 13.748503 10.716879 13.129884 136 H 13.765334 9.507798 11.792776 137 H 17.132725 11.710390 10.815017 138 H 17.571935 10.113425 11.514241 139 H 15.891865 10.735495 11.654010 140 H 12.769739 5.119701 11.996086 141 H 12.975091 6.895866 12.061433 142 H 14.317846 5.824856 12.580289 143 H 13.785636 3.748787 3.111130 144 H 15.308303 4.519348 2.542979 145 H 13.761434 5.433276 2.506055 146 H 16.557734 11.198868 2.845019 147 H 15.348282 9.935056 2.458829 148 H 17.101815 9.584407 2.269170 149 H 12.706265 7.719099 2.952214 150 H 11.937648 8.696283 1.667607 151 H 12.468747 7.019406 1.305918 152 H 8.602267 2.547881 4.645237 153 H 9.603870 1.069365 4.854528 154 H 9.570003 1.910041 3.269579 155 H 13.068640 3.394534 9.704063 156 H 12.584032 1.666681 9.599987 157 H 12.335952 2.573005 11.128877 158 H 11.116824 8.022980 11.863005 159 H 10.216082 7.372848 13.281586 160 H 9.737745 8.944722 12.534744 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.365E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.071408 Norm of Displacement of Cartesian Coordinates: 0.093823 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 219 -18979.0190301 -0.0000571 0.000553 0.018359 Step 219 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.571014E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.553474E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.183587E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609761Ha -20.4273506Ha 1.49E-02 96.6m 1 Ef -18978.602638Ha -20.4202283Ha 1.16E-02 96.6m 2 Ef -18978.610694Ha -20.4282835Ha 2.56E-03 96.6m 3 Ef -18978.609955Ha -20.4275453Ha 1.24E-03 96.7m 4 Ef -18978.609847Ha -20.4274367Ha 8.61E-04 96.7m 5 Ef -18978.609805Ha -20.4273951Ha 6.00E-04 96.7m 6 Ef -18978.609795Ha -20.4273848Ha 9.16E-05 96.7m 7 Ef -18978.609815Ha -20.4274045Ha 4.04E-05 96.7m 8 Ef -18978.609820Ha -20.4274098Ha 1.98E-05 96.8m 9 Ef -18978.609822Ha -20.4274115Ha 1.14E-05 96.8m 10 Ef -18978.609822Ha -20.4274121Ha 6.30E-06 96.8m 11 Ef -18978.609823Ha -20.4274127Ha 2.57E-06 96.8m 12 Ef -18978.609823Ha -20.4274129Ha 1.24E-06 96.8m 13 Ef -18978.609823Ha -20.4274131Ha 7.52E-07 96.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.12021Ha -3.271eV 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 16.579036 20.899472 17.339933 0.000166 0.000343 -0.000270 df S 14.474516 21.389007 21.403269 -0.001215 -0.001466 -0.000360 df Au 16.886213 20.817319 8.598039 0.000665 -0.000032 -0.000883 df S 14.361193 21.262603 4.759750 -0.000340 -0.000020 0.000429 df Au 18.236830 24.032459 13.027580 -0.002366 0.000018 0.000369 df Au 22.000108 26.356378 16.050915 0.000273 0.000897 0.001332 df Au 13.925346 25.437932 10.201309 -0.000114 0.001224 0.000053 df Au 14.448773 15.425131 12.613680 0.000468 -0.000941 -0.000324 df Au 10.525415 17.497595 15.614855 -0.003780 -0.002863 0.000156 df Au 15.422180 10.979909 9.887465 -0.004111 -0.002807 -0.000082 df Au 23.375167 22.210802 13.260477 0.000305 -0.000033 -0.000516 df Au 26.852932 19.819345 16.223573 -0.006211 0.001758 -0.000738 df Au 22.339128 26.477604 10.613463 -0.000163 -0.001930 -0.001132 df Au 27.538199 19.569504 10.924938 0.006143 -0.001749 0.000674 df Au 13.486590 20.832722 12.844327 0.000064 0.001850 -0.000478 df S 8.152255 15.276483 18.759355 -0.000024 0.000040 0.000106 df S 31.184422 18.068464 8.698606 0.000049 0.000034 0.000061 df Au 23.825828 16.472722 13.232488 0.000459 0.001670 -0.001030 df Au 21.629586 19.189071 17.675839 0.000152 -0.000194 0.000549 df S 22.803476 21.268118 21.659192 -0.000157 0.000002 -0.000397 df Au 22.131244 19.488608 8.824674 -0.000112 0.000144 0.000275 df S 23.897622 21.498170 5.068536 0.000196 -0.000092 -0.000227 df Au 23.440949 12.077976 16.311752 0.003234 -0.002303 0.002587 df S 22.110329 30.471930 8.443392 -0.000273 -0.000018 0.000645 df S 21.181540 30.016357 18.622573 0.000489 0.000716 -0.000580 df Au 19.576367 12.885932 12.922618 -0.000807 -0.000234 -0.001353 df S 26.763983 11.086999 19.222414 0.000991 -0.000035 -0.000930 df Au 24.076996 11.755902 10.854609 -0.004671 0.002590 -0.000262 df S 27.785751 9.864777 9.014823 0.000061 -0.000291 -0.000408 df S 31.058784 18.719083 17.761708 0.000265 0.000171 0.000295 df Au 15.494314 10.744983 15.201720 0.003572 0.003074 0.000147 df S 12.221576 7.758326 16.343089 0.000386 -0.000063 0.000164 df S 12.631257 8.777573 7.043554 -0.000260 -0.000119 -0.000020 df S 13.329411 29.312131 7.881878 0.000124 0.000250 -0.000101 df Au 17.604802 15.593769 17.262942 0.002152 -0.001289 -0.000698 df S 16.929882 13.395564 21.230055 -0.001084 0.000687 0.000133 df Au 18.375075 15.687375 8.518203 0.000090 0.000126 0.000546 df S 19.615533 13.343913 4.731385 0.000058 0.000011 -0.000369 df Au 13.646718 25.294663 15.546878 0.000281 -0.001995 0.000416 df Au 10.330300 17.784789 10.250724 0.003601 0.002727 -0.000039 df S 7.015875 15.573356 8.048732 -0.000128 0.000127 -0.000234 df S 12.493281 29.549685 16.804733 0.000440 -0.000185 -0.000299 df Au 10.192245 11.524441 17.549605 -0.000413 0.000333 -0.000351 df Au 9.862928 12.226375 7.484132 0.000091 -0.000015 0.000064 df Au 16.826220 29.716799 17.771726 -0.000422 -0.000161 -0.000340 df Au 17.718962 29.866105 8.209560 0.000130 0.000227 -0.000014 df Au 28.862189 14.948083 18.619175 -0.000373 -0.000162 -0.000247 df Au 29.390491 14.001632 8.739162 -0.000207 0.000244 0.000149 df Au 20.222161 9.672152 7.190741 -0.000272 0.000063 0.000132 df S 20.798826 5.712687 9.161925 0.000215 -0.000214 0.000039 df Au 20.354397 6.251317 13.541862 -0.000144 0.000118 -0.000030 df Au 19.009328 9.826234 19.516284 -0.000014 -0.000045 0.000227 df S 20.110136 5.793146 17.950626 0.000148 -0.000113 -0.000093 df Au 26.477260 24.146428 7.560118 -0.000039 0.000064 -0.000183 df S 29.813313 26.359534 9.524372 -0.000061 0.000077 0.000040 df Au 29.092677 26.268305 13.895246 0.000039 -0.000110 0.000011 df Au 25.745793 23.993446 19.720940 -0.000065 -0.000019 -0.000126 df S 29.118757 26.534052 18.318871 0.000110 -0.000019 0.000068 df Au 10.619040 22.288655 6.948812 0.000201 0.000220 0.000045 df S 6.695952 23.440493 8.745393 -0.000196 -0.000058 -0.000173 df Au 7.172197 23.382769 13.163846 0.000147 0.000085 0.000150 df Au 10.723387 22.526257 19.324424 0.001182 0.002502 -0.000494 df S 6.833710 23.760098 17.567198 0.000141 -0.001301 0.000348 df Au 18.879271 18.584323 13.093493 0.000975 -0.001774 0.003592 df C 6.528081 16.936911 4.895620 0.000121 0.000074 0.000064 df C 13.962922 9.133476 3.855643 0.000060 0.000050 -0.000073 df C 9.616200 16.033673 21.816906 0.000025 -0.000052 0.000017 df C 13.000812 6.162771 19.327419 -0.000025 0.000052 0.000011 df C 4.491254 21.411799 18.569226 -0.000393 -0.000135 0.000245 df C 6.325040 26.807377 7.990609 -0.000119 -0.000224 0.000056 df C 13.941028 18.015896 3.606163 -0.000033 -0.000107 -0.000149 df C 15.798307 24.304865 22.739497 0.000027 0.000043 0.000217 df C 10.848795 29.510517 19.863901 0.000082 -0.000033 -0.000049 df C 21.476237 29.093152 21.958092 0.000004 -0.000011 0.000024 df C 23.146557 30.121587 5.143960 -0.000120 -0.000060 -0.000157 df C 12.870364 28.491611 4.535156 -0.000096 -0.000026 -0.000078 df C 21.299824 23.419618 3.816199 0.000047 -0.000023 -0.000102 df C 29.377226 29.705784 8.726941 0.000129 0.000010 -0.000109 df C 28.283931 29.831870 18.979959 -0.000023 0.000003 0.000023 df C 24.809964 19.126927 23.517979 -0.000061 0.000123 0.000063 df C 31.714651 20.205819 20.826949 -0.000051 -0.000016 0.000010 df C 25.482303 11.242983 22.444171 0.000275 0.000005 0.000322 df C 27.117287 8.852426 5.764886 0.000055 0.000076 0.000131 df C 30.896074 19.125836 5.402635 0.000015 -0.000065 -0.000092 df C 22.776070 14.516089 3.921202 -0.000090 0.000050 0.000072 df C 18.011471 3.865426 8.235212 0.000054 0.000093 0.000037 df C 23.324647 4.997622 18.963745 -0.000062 0.000033 -0.000019 df C 19.162309 15.003494 23.331173 0.000127 0.000006 0.000034 df H 5.346677 15.620756 3.812289 -0.000012 -0.000013 0.000017 df H 8.317561 17.261002 3.913147 -0.000012 -0.000081 -0.000009 df H 5.535039 18.737050 5.158614 -0.000045 -0.000050 0.000016 df H 12.519925 8.521459 2.497013 0.000001 0.000025 -0.000030 df H 15.629003 7.903522 3.731475 0.000002 -0.000003 0.000009 df H 14.524955 11.087999 3.474089 0.000005 0.000006 -0.000007 df H 11.679284 15.902481 21.717556 -0.000013 0.000022 -0.000019 df H 8.880006 14.691107 23.216411 -0.000034 -0.000061 -0.000039 df H 9.059736 17.969012 22.319142 -0.000025 -0.000002 0.000037 df H 14.384207 4.680671 18.896924 -0.000014 -0.000017 0.000007 df H 11.255255 5.315108 20.060490 -0.000009 -0.000003 -0.000071 df H 13.800334 7.474994 20.712908 -0.000002 -0.000005 -0.000013 df H 4.323800 21.546245 20.631648 0.000073 0.000059 -0.000010 df H 5.046754 19.493931 18.021944 0.000005 0.000081 0.000022 df H 2.688275 21.922288 17.681624 0.000081 0.000081 -0.000072 df H 4.565217 27.457696 8.874406 0.000013 0.000033 0.000014 df H 6.171052 26.975349 5.928939 0.000028 -0.000015 -0.000059 df H 7.926064 27.921656 8.687232 0.000003 0.000035 -0.000083 df H 13.317899 16.749192 5.122388 0.000031 0.000010 0.000023 df H 15.771264 17.369888 2.876631 0.000002 -0.000004 0.000059 df H 12.546815 18.056995 2.071280 0.000057 0.000008 0.000029 df H 15.935969 25.797571 21.303618 0.000089 0.000100 -0.000054 df H 17.699211 23.831209 23.421531 0.000009 0.000171 -0.000149 df H 14.606940 24.923352 24.320645 -0.000057 0.000135 -0.000122 df H 11.662163 28.115380 21.156736 -0.000065 0.000006 -0.000002 df H 8.868556 29.022936 19.490526 -0.000032 -0.000005 0.000020 df H 10.976039 31.409947 20.687804 0.000039 -0.000004 0.000130 df H 20.541543 30.540296 23.112568 -0.000065 -0.000045 0.000033 df H 23.498310 29.023415 22.414374 0.000000 0.000031 0.000013 df H 20.633714 27.238611 22.310082 0.000007 0.000001 -0.000008 df H 22.812066 31.929454 4.185110 0.000013 0.000019 0.000026 df H 22.115457 28.611398 4.186049 0.000029 -0.000007 0.000053 df H 25.171787 29.682386 5.142158 0.000028 0.000053 -0.000006 df H 10.944673 27.754431 4.323040 0.000029 -0.000012 0.000013 df H 14.221355 27.057392 3.903964 0.000009 0.000022 0.000013 df H 13.091627 30.228390 3.423256 -0.000024 0.000011 0.000042 df H 22.080833 24.668601 2.356872 -0.000001 0.000076 0.000063 df H 20.383247 24.518740 5.313309 -0.000009 0.000020 0.000020 df H 19.913414 22.130374 2.971837 0.000007 0.000033 0.000028 df H 29.557318 29.891086 6.669414 -0.000013 -0.000059 0.000012 df H 30.897713 30.768398 9.653358 -0.000009 -0.000044 0.000043 df H 27.534721 30.406433 9.362011 0.000043 0.000003 0.000020 df H 26.483556 30.356387 18.102155 -0.000012 0.000003 -0.000009 df H 29.815639 31.016510 18.237034 0.000005 0.000014 -0.000063 df H 28.175405 30.054782 21.038696 0.000021 0.000035 -0.000023 df H 23.555464 17.906150 24.628910 -0.000013 -0.000061 -0.000080 df H 25.977092 20.253236 24.809612 0.000087 -0.000008 -0.000045 df H 26.009906 17.968796 22.281807 0.000019 -0.000067 0.000024 df H 32.376469 22.130913 20.438431 -0.000005 -0.000048 -0.000028 df H 33.208230 19.115316 21.764828 -0.000022 -0.000008 -0.000015 df H 30.032229 20.290598 22.025855 0.000037 0.000005 -0.000038 df H 24.129436 9.686114 22.668360 -0.000021 -0.000000 -0.000019 df H 24.520784 13.038816 22.784278 -0.000125 -0.000039 -0.000092 df H 27.057466 11.014376 23.774194 -0.000072 0.000019 -0.000078 df H 26.052933 7.077598 5.885111 -0.000040 -0.000024 -0.000034 df H 28.929578 8.534280 4.809446 0.000001 -0.000008 -0.000009 df H 26.005052 10.258100 4.735424 0.000002 -0.000009 -0.000012 df H 31.290359 21.161491 5.371627 -0.000004 0.000001 -0.000003 df H 29.003465 18.774842 4.642921 -0.000010 0.000070 0.000040 df H 32.317411 18.109729 4.283864 -0.000009 0.000014 0.000015 df H 24.011093 14.584014 5.583720 0.000041 -0.000037 -0.000009 df H 22.563298 16.428522 3.151045 0.000021 0.000017 0.000034 df H 23.568872 13.258594 2.474538 0.000040 0.000014 0.000016 df H 16.254255 4.815504 8.778809 -0.000004 -0.000037 0.000004 df H 18.144786 2.019639 9.172203 0.000049 -0.000026 -0.000045 df H 18.081604 3.610272 6.178202 -0.000047 0.000042 -0.000039 df H 24.699089 6.414314 18.340429 0.000037 -0.000015 -0.000047 df H 23.785467 3.149340 18.143941 0.000002 -0.000011 0.000016 df H 23.312784 4.861497 21.032839 -0.000064 0.000007 -0.000025 df H 21.010695 15.158233 22.422087 0.000019 -0.000070 0.000047 df H 19.304552 13.931608 25.100664 -0.000051 0.000018 -0.000035 df H 18.402967 16.901369 23.687746 -0.000029 -0.000009 0.000031 df binding energy -20.8366713Ha -566.99492eV -13075.470kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0925305Ha Electrostatic = 5.0111100Ha Exchange-correlation = 7.3480851Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4092582Ha ===================== Total DFT-D energy = -18979.0190814Ha Total Energy Binding E Time Iter Ef -18979.019081Ha -20.8366713Ha 97.0m 15 Df binding energy extrapolated to T=0K -20.8366713 Ha -566.99492 eV Evaluating last optimization step: Predicted energy change = -0.365E-04 Ha Actual energy change = -0.512E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773248 11.059524 9.175898 2 S 7.659584 11.318575 11.326122 3 Au 8.935799 11.016051 4.549886 4 S 7.599616 11.251685 2.518751 5 Au 9.650515 12.717430 6.893898 6 Au 11.641956 13.947194 8.493779 7 Au 7.368976 13.461174 5.398300 8 Au 7.645961 8.162628 6.674872 9 Au 5.569810 9.259328 8.263025 10 Au 8.161066 5.810318 5.232221 11 Au 12.369606 11.753450 7.017142 12 Au 14.209959 10.487946 8.585145 13 Au 11.821357 14.011345 5.616403 14 Au 14.572587 10.355735 5.781228 15 Au 7.136796 11.024202 6.796925 16 S 4.313988 8.083967 9.927023 17 S 16.502086 9.561419 4.603104 18 Au 12.608085 8.716989 7.002331 19 Au 11.445884 10.154419 9.353651 20 S 12.067080 11.254603 11.461551 21 Au 11.711350 10.312927 4.669816 22 S 12.646077 11.376341 2.682154 23 Au 12.404416 6.391389 8.631807 24 S 11.700282 16.125051 4.468051 25 S 11.208788 15.883972 9.854641 26 Au 10.359367 6.818942 6.838355 27 S 14.162890 5.866987 10.172064 28 Au 12.740998 6.220955 5.744012 29 S 14.703586 5.220215 4.770439 30 S 16.435600 9.905712 9.399091 31 Au 8.199238 5.686000 8.044404 32 S 6.467379 4.105529 8.648390 33 S 6.684173 4.644892 3.727288 34 S 7.053621 15.511312 4.170910 35 Au 9.316060 8.251867 9.135155 36 S 8.958908 7.088627 11.234462 37 Au 9.723671 8.301401 4.507639 38 S 10.380093 7.061295 2.503741 39 Au 7.221532 13.385359 8.227054 40 Au 5.466559 9.411305 5.424449 41 S 3.712641 8.241065 4.259206 42 S 6.611159 15.637020 8.892682 43 Au 5.393504 6.098472 9.286851 44 Au 5.219237 6.469919 3.960432 45 Au 8.904052 15.725453 9.404392 46 Au 9.376471 15.804462 4.344312 47 Au 15.273213 7.910185 9.852843 48 Au 15.552778 7.409345 4.624565 49 Au 10.701107 5.118282 3.805176 50 S 11.006265 3.023024 4.848282 51 Au 10.771083 3.308054 7.166045 52 Au 10.059303 5.199819 10.327573 53 S 10.641825 3.065601 9.499062 54 Au 14.011162 12.777740 4.000642 55 S 15.776526 13.948864 5.040081 56 Au 15.395181 13.900589 7.353048 57 Au 13.624087 12.696785 10.435872 58 S 15.408983 14.041216 9.693929 59 Au 5.619354 11.794648 3.677153 60 S 3.543345 12.404175 4.627863 61 Au 3.795363 12.373629 6.966007 62 Au 5.674572 11.920382 10.226045 63 S 3.616244 12.573302 9.296161 64 Au 9.990480 9.834400 6.928778 65 C 3.454511 8.962627 2.590650 66 C 7.388860 4.833227 2.040318 67 C 5.088674 8.484654 11.545009 68 C 6.879733 3.261198 10.227630 69 C 2.376669 11.330636 9.826411 70 C 3.347067 14.185853 4.228448 71 C 7.377274 9.533602 1.908299 72 C 8.360104 12.861581 12.033224 73 C 5.740935 15.616293 10.511524 74 C 11.364735 15.395433 11.619722 75 C 12.248630 15.939657 2.722067 76 C 6.810703 15.077111 2.399901 77 C 11.271381 12.393128 2.019446 78 C 15.545759 15.719624 4.618098 79 C 14.967212 15.786346 10.043762 80 C 13.128867 10.121534 12.445179 81 C 16.782670 10.692459 11.021147 82 C 13.484654 5.949530 11.876944 83 C 14.349850 4.684502 3.050646 84 C 16.349498 10.120956 2.858951 85 C 12.052577 7.681584 2.075011 86 C 9.531260 2.045495 4.357887 87 C 12.342872 2.644628 10.035182 88 C 10.140257 7.939507 12.346325 89 H 2.829339 8.266148 2.017377 90 H 4.401464 9.134129 2.070748 91 H 2.929016 9.915220 2.729821 92 H 6.625259 4.509362 1.321363 93 H 8.270512 4.182364 1.974612 94 H 7.686275 5.867517 1.838409 95 H 6.180411 8.415230 11.492436 96 H 4.699097 7.774199 12.285596 97 H 4.794206 9.508792 11.810781 98 H 7.611794 2.476904 9.999822 99 H 5.956025 2.812634 10.615554 100 H 7.302822 3.955596 10.960799 101 H 2.288056 11.401782 10.917798 102 H 2.670627 10.315744 9.536802 103 H 1.422574 11.600775 9.356713 104 H 2.415809 14.529987 4.696133 105 H 3.265580 14.274740 3.137459 106 H 4.194292 14.775504 4.597085 107 H 7.047529 8.863291 2.710651 108 H 8.345794 9.191749 1.522248 109 H 6.639488 9.555350 1.096074 110 H 8.432951 13.651487 11.273389 111 H 9.366019 12.610933 12.394140 112 H 7.729660 13.188870 12.869931 113 H 6.171351 14.878018 11.195663 114 H 4.693038 15.358276 10.313942 115 H 5.808270 16.621428 10.947514 116 H 10.870116 16.161229 12.230644 117 H 12.434770 15.358530 11.861176 118 H 10.918891 14.414052 11.805987 119 H 12.071626 16.896339 2.214665 120 H 11.702996 15.140500 2.215162 121 H 13.320336 15.707242 2.721113 122 H 5.791672 14.687013 2.287654 123 H 7.525617 14.318155 2.065889 124 H 6.927790 15.996175 1.811509 125 H 11.684674 13.054061 1.247203 126 H 10.786350 12.974758 2.811682 127 H 10.537725 11.710890 1.572628 128 H 15.641059 15.817682 3.529302 129 H 16.350366 16.281935 5.108337 130 H 14.570747 16.090391 4.954163 131 H 14.014494 16.063908 9.579248 132 H 15.777757 16.413231 9.650623 133 H 14.909782 15.904306 11.133199 134 H 12.465015 9.475526 13.033058 135 H 13.746485 10.717551 13.128681 136 H 13.763850 9.508677 11.791024 137 H 17.132890 11.711175 10.815552 138 H 17.573038 10.115389 11.517451 139 H 15.892371 10.737322 11.655581 140 H 12.768748 5.125671 11.995580 141 H 12.975840 6.899844 12.056920 142 H 14.318194 5.828557 12.580762 143 H 13.786619 3.745303 3.114267 144 H 15.308873 4.516146 2.545049 145 H 13.761281 5.428353 2.505878 146 H 16.558145 11.198179 2.842542 147 H 15.347973 9.935218 2.456928 148 H 17.101638 9.583256 2.266923 149 H 12.706123 7.717528 2.954777 150 H 11.939983 8.693600 1.667461 151 H 12.472110 7.016146 1.309469 152 H 8.601381 2.548255 4.645546 153 H 9.601807 1.068747 4.853721 154 H 9.568373 1.910474 3.269364 155 H 13.070195 3.394309 9.705337 156 H 12.586727 1.666559 9.601360 157 H 12.336594 2.572594 11.130099 158 H 11.118381 8.021391 11.865257 159 H 10.215529 7.372289 13.282700 160 H 9.738431 8.943819 12.535015 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.319E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.086128 Norm of Displacement of Cartesian Coordinates: 0.113447 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 220 -18979.0190814 -0.0000512 0.000506 0.016857 Step 220 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.512499E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.505595E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.168566E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609742Ha -20.4273320Ha 1.49E-02 97.0m 1 Ef -18978.602639Ha -20.4202286Ha 1.16E-02 97.1m 2 Ef -18978.610685Ha -20.4282750Ha 2.56E-03 97.1m 3 Ef -18978.609950Ha -20.4275403Ha 1.24E-03 97.1m 4 Ef -18978.609842Ha -20.4274322Ha 8.58E-04 97.1m 5 Ef -18978.609801Ha -20.4273913Ha 5.98E-04 97.1m 6 Ef -18978.609792Ha -20.4273819Ha 9.16E-05 97.2m 7 Ef -18978.609812Ha -20.4274015Ha 4.08E-05 97.2m 8 Ef -18978.609817Ha -20.4274070Ha 2.01E-05 97.2m 9 Ef -18978.609819Ha -20.4274088Ha 1.16E-05 97.2m 10 Ef -18978.609819Ha -20.4274094Ha 6.23E-06 97.2m 11 Ef -18978.609820Ha -20.4274099Ha 2.58E-06 97.3m 12 Ef -18978.609820Ha -20.4274100Ha 1.28E-06 97.3m 13 Ef -18978.609820Ha -20.4274102Ha 7.75E-07 97.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16880Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.12019Ha -3.271eV 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 16.581922 20.907445 17.334211 0.000240 0.000404 -0.000560 df S 14.481479 21.386907 21.404153 -0.001280 -0.001838 -0.000443 df Au 16.888397 20.819255 8.597587 0.000737 0.000030 -0.000713 df S 14.364474 21.269140 4.757152 -0.000349 0.000025 0.000281 df Au 18.238405 24.031151 13.024709 -0.002269 -0.000102 0.000401 df Au 22.002127 26.351920 16.049076 0.000311 0.000682 0.001206 df Au 13.921231 25.441727 10.204260 -0.000231 0.001409 0.000038 df Au 14.449598 15.427687 12.609242 0.000428 -0.000819 -0.000355 df Au 10.520415 17.494014 15.607585 -0.003908 -0.002932 0.000200 df Au 15.433077 10.980729 9.887122 -0.003986 -0.002806 -0.000071 df Au 23.377777 22.210896 13.256302 0.000184 0.000080 -0.000522 df Au 26.858666 19.820547 16.220893 -0.006100 0.001738 -0.000787 df Au 22.335646 26.476116 10.608900 -0.000235 -0.001955 -0.001108 df Au 27.541419 19.569937 10.923894 0.006110 -0.001732 0.000736 df Au 13.487276 20.833523 12.843261 0.000202 0.001919 -0.000426 df S 8.151709 15.273551 18.753564 0.000118 0.000110 0.000178 df S 31.184561 18.066744 8.693953 0.000016 0.000004 0.000154 df Au 23.828924 16.474242 13.230639 0.000465 0.001758 -0.000992 df Au 21.630027 19.189794 17.668352 -0.000017 -0.000206 0.000312 df S 22.802376 21.266928 21.656027 -0.000167 0.000021 -0.000354 df Au 22.132632 19.486268 8.821349 -0.000086 0.000116 0.000181 df S 23.899481 21.494830 5.068498 0.000034 -0.000108 -0.000130 df Au 23.442229 12.082273 16.311629 0.003106 -0.002222 0.002558 df S 22.108727 30.469397 8.437036 -0.000013 -0.000000 0.000703 df S 21.181909 30.009552 18.627036 0.000502 0.000783 -0.000487 df Au 19.576398 12.892226 12.924734 -0.000824 -0.000194 -0.001335 df S 26.765846 11.086589 19.222642 0.001083 -0.000248 -0.000910 df Au 24.072661 11.752140 10.854696 -0.004600 0.002456 -0.000330 df S 27.783167 9.865864 9.017775 -0.000014 -0.000179 -0.000462 df S 31.063776 18.717106 17.761847 0.000291 0.000102 0.000389 df Au 15.494283 10.747141 15.202221 0.003669 0.003064 0.000202 df S 12.224240 7.754936 16.343623 0.000357 -0.000142 0.000185 df S 12.635948 8.777693 7.048994 -0.000234 -0.000184 -0.000030 df S 13.322551 29.315355 7.889658 0.000037 0.000057 -0.000028 df Au 17.600682 15.598905 17.260414 0.002172 -0.001333 -0.000754 df S 16.926080 13.403154 21.228318 -0.000970 0.000787 0.000163 df Au 18.380413 15.685506 8.511613 0.000202 -0.000002 0.000388 df S 19.619363 13.340091 4.727218 0.000034 0.000046 -0.000301 df Au 13.647992 25.295632 15.545660 0.000398 -0.002015 0.000141 df Au 10.331986 17.785554 10.246824 0.003593 0.002683 0.000014 df S 7.018346 15.574805 8.043400 -0.000199 0.000117 -0.000118 df S 12.492696 29.549360 16.808149 0.000451 -0.000202 -0.000344 df Au 10.191167 11.520074 17.547765 -0.000493 0.000343 -0.000347 df Au 9.868234 12.228641 7.481767 0.000139 0.000006 0.000045 df Au 16.826500 29.714900 17.774230 -0.000387 -0.000100 -0.000426 df Au 17.713737 29.865778 8.211084 -0.000075 0.000180 -0.000016 df Au 28.866758 14.946626 18.617429 -0.000355 -0.000129 -0.000254 df Au 29.388243 14.001312 8.736860 -0.000222 0.000214 0.000177 df Au 20.224596 9.667485 7.185642 -0.000291 0.000105 0.000052 df S 20.798187 5.709963 9.163157 0.000217 -0.000230 0.000128 df Au 20.352704 6.252690 13.542370 -0.000129 0.000116 -0.000094 df Au 19.006436 9.833153 19.515682 -0.000055 -0.000066 0.000169 df S 20.106948 5.798898 17.952181 0.000123 -0.000143 -0.000062 df Au 26.478769 24.143746 7.560203 -0.000046 0.000029 -0.000204 df S 29.811212 26.361476 9.526198 -0.000043 0.000157 0.000087 df Au 29.091084 26.268159 13.896745 0.000052 -0.000132 -0.000024 df Au 25.748010 23.990819 19.722500 0.000033 -0.000004 -0.000064 df S 29.118867 26.532044 18.320597 -0.000013 -0.000047 0.000074 df Au 10.621936 22.291774 6.948382 0.000137 0.000179 0.000080 df S 6.699711 23.440215 8.747818 -0.000072 -0.000084 -0.000272 df Au 7.174248 23.381005 13.167202 0.000110 0.000053 0.000040 df Au 10.725505 22.523394 19.330822 0.001160 0.002230 -0.000311 df S 6.833249 23.758640 17.572243 -0.000136 -0.001092 0.000392 df Au 18.880237 18.584606 13.089326 0.000949 -0.001723 0.003706 df C 6.533860 16.942539 4.891219 0.000195 0.000044 0.000006 df C 13.964792 9.123020 3.858768 0.000100 0.000049 -0.000095 df C 9.616896 16.036929 21.807551 -0.000029 -0.000078 -0.000244 df C 13.005690 6.161654 19.328632 -0.000025 0.000079 0.000014 df C 4.493171 21.406709 18.571708 -0.000372 -0.000205 0.000191 df C 6.321052 26.807499 7.996424 -0.000237 -0.000075 0.000027 df C 13.944720 18.022491 3.603137 -0.000018 -0.000079 -0.000188 df C 15.805915 24.302242 22.751801 0.000133 0.000985 0.000742 df C 10.845875 29.510241 19.867330 -0.000053 0.000050 0.000232 df C 21.475563 29.083861 21.962389 0.000004 0.000073 0.000229 df C 23.139517 30.118863 5.135281 -0.000118 -0.000076 -0.000307 df C 12.859743 28.500043 4.542318 -0.000072 -0.000013 -0.000041 df C 21.306429 23.419366 3.812590 0.000197 0.000079 -0.000042 df C 29.369350 29.706393 8.728715 0.000063 -0.000114 -0.000133 df C 28.283448 29.828815 18.985661 0.000071 0.000029 0.000026 df C 24.808101 19.127320 23.517225 0.000081 0.000325 0.000141 df C 31.720997 20.206682 20.825411 0.000102 -0.000048 -0.000003 df C 25.479422 11.256106 22.441717 0.000615 0.000257 0.000394 df C 27.117265 8.844556 5.770635 0.000081 0.000003 0.000218 df C 30.895860 19.123380 5.397049 0.000033 -0.000106 -0.000256 df C 22.780786 14.510772 3.918431 -0.000169 0.000133 0.000093 df C 18.010666 3.863556 8.234759 0.000023 0.000077 0.000018 df C 23.320613 5.003166 18.968005 -0.000027 0.000144 0.000097 df C 19.154715 15.013280 23.330562 0.000050 0.000043 -0.000032 df H 5.342787 15.634315 3.809037 -0.000077 0.000031 0.000047 df H 8.323431 17.258121 3.906105 -0.000022 -0.000078 -0.000029 df H 5.551439 18.748177 5.156626 -0.000016 0.000003 0.000012 df H 12.519490 8.508349 2.503839 -0.000005 0.000008 -0.000018 df H 15.629272 7.890796 3.736208 -0.000015 -0.000010 0.000006 df H 14.528124 11.075873 3.470930 -0.000016 0.000009 0.000003 df H 11.680006 15.905300 21.708511 -0.000005 0.000021 0.000008 df H 8.881430 14.698774 23.211766 -0.000031 -0.000028 0.000011 df H 9.061106 17.973539 22.305880 -0.000033 -0.000004 0.000049 df H 14.390717 4.680975 18.898405 -0.000008 -0.000034 0.000001 df H 11.261492 5.312067 20.062743 0.000002 -0.000027 -0.000059 df H 13.804099 7.475410 20.713332 -0.000000 -0.000005 -0.000010 df H 4.323214 21.541550 20.633912 0.000056 0.000086 -0.000019 df H 5.052462 19.489683 18.025407 0.000025 0.000079 0.000028 df H 2.690005 21.914107 17.682793 0.000078 0.000085 -0.000036 df H 4.560147 27.452068 8.881966 0.000034 -0.000012 0.000023 df H 6.166480 26.977005 5.935011 0.000055 -0.000028 -0.000039 df H 7.920274 27.923856 8.693891 0.000021 0.000013 -0.000082 df H 13.322029 16.755560 5.119397 0.000034 -0.000003 0.000020 df H 15.775085 17.376452 2.873978 0.000013 -0.000018 0.000103 df H 12.549839 18.063243 2.068819 0.000015 0.000008 0.000051 df H 15.942776 25.796504 21.318053 0.000154 -0.000092 -0.000120 df H 17.707197 23.822219 23.428410 0.000040 0.000054 -0.000207 df H 14.614898 24.911735 24.335990 -0.000016 -0.000056 -0.000155 df H 11.659921 28.115980 21.160672 -0.000058 -0.000024 -0.000038 df H 8.866643 29.020764 19.491542 -0.000010 -0.000001 -0.000018 df H 10.970939 31.410723 20.688603 0.000026 -0.000011 0.000049 df H 20.539823 30.530016 23.116932 -0.000081 -0.000066 -0.000024 df H 23.497693 29.013843 22.417860 -0.000021 -0.000015 -0.000049 df H 20.634114 27.228487 22.312498 0.000039 -0.000022 -0.000016 df H 22.810370 31.929421 4.179892 0.000008 0.000011 0.000052 df H 22.100699 28.614245 4.177142 0.000032 0.000030 0.000065 df H 25.162977 29.671296 5.130880 0.000042 0.000056 0.000014 df H 10.933454 27.764434 4.330573 0.000038 0.000002 0.000000 df H 14.209289 27.065844 3.908077 0.000009 0.000018 0.000020 df H 13.080744 30.238252 3.432592 -0.000046 0.000013 0.000035 df H 22.091437 24.661445 2.349562 0.000034 -0.000001 0.000034 df H 20.392179 24.524319 5.306809 -0.000042 -0.000007 0.000011 df H 19.915710 22.132103 2.971815 -0.000068 0.000031 0.000042 df H 29.551731 29.892322 6.671466 0.000025 -0.000052 0.000025 df H 30.886950 30.772063 9.656573 -0.000002 -0.000024 0.000054 df H 27.525139 30.404030 9.362146 0.000057 0.000019 0.000038 df H 26.484107 30.354706 18.106496 -0.000023 -0.000004 0.000002 df H 29.816233 31.014560 18.247043 -0.000018 -0.000004 -0.000067 df H 28.171255 30.047794 21.044612 -0.000030 0.000015 -0.000025 df H 23.553198 17.904199 24.625134 -0.000006 -0.000121 -0.000132 df H 25.971894 20.253894 24.811273 0.000025 -0.000029 -0.000055 df H 26.009699 17.969722 22.282202 -0.000060 -0.000135 0.000021 df H 32.382056 22.131487 20.434246 -0.000043 -0.000036 -0.000031 df H 33.214756 19.117248 21.764132 -0.000022 -0.000003 -0.000016 df H 30.038425 20.293662 22.024309 -0.000020 0.000056 -0.000031 df H 24.122020 9.702970 22.667088 -0.000172 0.000062 -0.000059 df H 24.516655 13.052717 22.773310 -0.000293 -0.000163 -0.000143 df H 27.050950 11.028601 23.776094 -0.000060 -0.000039 -0.000094 df H 26.056629 7.067850 5.895140 -0.000040 0.000010 -0.000028 df H 28.930149 8.528262 4.815735 -0.000007 0.000020 -0.000017 df H 26.001809 10.245116 4.737509 -0.000013 -0.000001 -0.000024 df H 31.289202 21.159273 5.366098 -0.000016 0.000024 0.000010 df H 29.003190 18.771874 4.637890 -0.000007 0.000091 0.000061 df H 32.317857 18.107500 4.279064 -0.000003 0.000023 0.000039 df H 24.014128 14.581147 5.582129 0.000059 -0.000070 -0.000016 df H 22.568882 16.421623 3.144127 0.000021 -0.000005 0.000016 df H 23.576008 13.250357 2.475479 0.000089 -0.000023 0.000029 df H 16.253582 4.816196 8.774317 -0.000008 -0.000024 0.000004 df H 18.140454 2.018916 9.174367 0.000042 -0.000015 -0.000057 df H 18.084271 3.605650 6.178235 -0.000020 0.000033 -0.000040 df H 24.695519 6.419264 18.344949 0.000002 -0.000072 -0.000077 df H 23.781719 3.155002 18.147839 0.000010 -0.000022 -0.000019 df H 23.307296 4.866473 21.036966 -0.000065 -0.000021 -0.000046 df H 21.003823 15.168454 22.423251 -0.000006 -0.000094 0.000050 df H 19.296181 13.942468 25.100879 -0.000042 0.000015 -0.000012 df H 18.393829 16.910735 23.685697 -0.000026 -0.000035 0.000039 df binding energy -20.8367170Ha -566.99616eV -13075.498kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0917632Ha Electrostatic = 5.0107616Ha Exchange-correlation = 7.3476691Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4093068Ha ===================== Total DFT-D energy = -18979.0191271Ha Total Energy Binding E Time Iter Ef -18979.019127Ha -20.8367170Ha 97.4m 15 Df binding energy extrapolated to T=0K -20.8367170 Ha -566.99616 eV Evaluating last optimization step: Predicted energy change = -0.319E-04 Ha Actual energy change = -0.457E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.774775 11.063744 9.172869 2 S 7.663269 11.317464 11.326590 3 Au 8.936955 11.017075 4.549647 4 S 7.601352 11.255144 2.517376 5 Au 9.651348 12.716737 6.892379 6 Au 11.643024 13.944835 8.492805 7 Au 7.366798 13.463182 5.399862 8 Au 7.646398 8.163980 6.672524 9 Au 5.567164 9.257434 8.259179 10 Au 8.166833 5.810752 5.232040 11 Au 12.370987 11.753500 7.014933 12 Au 14.212994 10.488582 8.583727 13 Au 11.819515 14.010557 5.613988 14 Au 14.574291 10.355965 5.780676 15 Au 7.137159 11.024626 6.796361 16 S 4.313699 8.082415 9.923958 17 S 16.502159 9.560509 4.600642 18 Au 12.609724 8.717793 7.001353 19 Au 11.446117 10.154801 9.349689 20 S 12.066498 11.253974 11.459876 21 Au 11.712085 10.311689 4.668057 22 S 12.647061 11.374574 2.682134 23 Au 12.405093 6.393663 8.631742 24 S 11.699435 16.123710 4.464687 25 S 11.208983 15.880371 9.857003 26 Au 10.359384 6.822272 6.839475 27 S 14.163876 5.866770 10.172184 28 Au 12.738704 6.218965 5.744058 29 S 14.702219 5.220791 4.772001 30 S 16.438243 9.904666 9.399165 31 Au 8.199222 5.687142 8.044669 32 S 6.468789 4.103735 8.648673 33 S 6.686656 4.644955 3.730167 34 S 7.049990 15.513018 4.175027 35 Au 9.313880 8.254585 9.133818 36 S 8.956896 7.092644 11.233542 37 Au 9.726496 8.300412 4.504151 38 S 10.382120 7.059272 2.501536 39 Au 7.222206 13.385872 8.226409 40 Au 5.467452 9.411710 5.422386 41 S 3.713949 8.241832 4.256384 42 S 6.610850 15.636848 8.894489 43 Au 5.392933 6.096160 9.285878 44 Au 5.222045 6.471118 3.959180 45 Au 8.904200 15.724448 9.405717 46 Au 9.373706 15.804289 4.345118 47 Au 15.275630 7.909414 9.851919 48 Au 15.551588 7.409175 4.623347 49 Au 10.702395 5.115813 3.802478 50 S 11.005927 3.021582 4.848934 51 Au 10.770187 3.308781 7.166313 52 Au 10.057773 5.203481 10.327254 53 S 10.640138 3.068645 9.499885 54 Au 14.011961 12.776320 4.000687 55 S 15.775414 13.949892 5.041047 56 Au 15.394339 13.900511 7.353841 57 Au 13.625260 12.695395 10.436698 58 S 15.409041 14.040153 9.694842 59 Au 5.620887 11.796299 3.676925 60 S 3.545334 12.404028 4.629146 61 Au 3.796449 12.372695 6.967783 62 Au 5.675693 11.918867 10.229430 63 S 3.616000 12.572531 9.298831 64 Au 9.990991 9.834550 6.926573 65 C 3.457570 8.965606 2.588322 66 C 7.389850 4.827694 2.041972 67 C 5.089042 8.486377 11.540059 68 C 6.882315 3.260607 10.228272 69 C 2.377684 11.327943 9.827725 70 C 3.344956 14.185917 4.231525 71 C 7.379228 9.537091 1.906698 72 C 8.364130 12.860193 12.039735 73 C 5.739390 15.616147 10.513338 74 C 11.364378 15.390516 11.621996 75 C 12.244905 15.938216 2.717474 76 C 6.805083 15.081573 2.403691 77 C 11.274876 12.392995 2.017536 78 C 15.541591 15.719946 4.619037 79 C 14.966956 15.784729 10.046779 80 C 13.127882 10.121742 12.444780 81 C 16.786029 10.692915 11.020333 82 C 13.483129 5.956475 11.875645 83 C 14.349838 4.680338 3.053688 84 C 16.349385 10.119657 2.855995 85 C 12.055073 7.678770 2.073545 86 C 9.530834 2.044506 4.357647 87 C 12.340737 2.647561 10.037436 88 C 10.136239 7.944685 12.346002 89 H 2.827281 8.273323 2.015656 90 H 4.404570 9.132605 2.067022 91 H 2.937695 9.921108 2.728769 92 H 6.625029 4.502425 1.324975 93 H 8.270654 4.175629 1.977116 94 H 7.687952 5.861100 1.836737 95 H 6.180793 8.416722 11.487649 96 H 4.699850 7.778256 12.283138 97 H 4.794931 9.511187 11.803764 98 H 7.615240 2.477065 10.000605 99 H 5.959325 2.811025 10.616746 100 H 7.304814 3.955817 10.961023 101 H 2.287746 11.399297 10.918996 102 H 2.673648 10.313496 9.538635 103 H 1.423490 11.596446 9.357331 104 H 2.413126 14.527009 4.700134 105 H 3.263161 14.275616 3.140672 106 H 4.191229 14.776668 4.600609 107 H 7.049714 8.866661 2.709068 108 H 8.347815 9.195222 1.520843 109 H 6.641089 9.558657 1.094772 110 H 8.436554 13.650922 11.281028 111 H 9.370245 12.606176 12.397781 112 H 7.733871 13.182723 12.878051 113 H 6.170164 14.878336 11.197745 114 H 4.692025 15.357127 10.314480 115 H 5.805571 16.621839 10.947937 116 H 10.869207 16.155789 12.232953 117 H 12.434444 15.353464 11.863021 118 H 10.919103 14.408695 11.807266 119 H 12.070728 16.896322 2.211904 120 H 11.695186 15.142006 2.210449 121 H 13.315674 15.701374 2.715145 122 H 5.785735 14.692306 2.291641 123 H 7.519232 14.322628 2.068065 124 H 6.922031 16.001394 1.816449 125 H 11.690285 13.050275 1.243335 126 H 10.791076 12.977711 2.808242 127 H 10.538940 11.711805 1.572617 128 H 15.638102 15.818336 3.530388 129 H 16.344670 16.283875 5.110038 130 H 14.565676 16.089120 4.954234 131 H 14.014786 16.063019 9.581545 132 H 15.778071 16.412199 9.655919 133 H 14.907586 15.900608 11.136329 134 H 12.463816 9.474494 13.031060 135 H 13.743734 10.717899 13.129560 136 H 13.763740 9.509167 11.791234 137 H 17.135846 11.711479 10.813337 138 H 17.576492 10.116412 11.517082 139 H 15.895650 10.738944 11.654762 140 H 12.764823 5.134591 11.994906 141 H 12.973655 6.907200 12.051116 142 H 14.314746 5.836084 12.581767 143 H 13.788574 3.740145 3.119574 144 H 15.309176 4.512962 2.548377 145 H 13.759565 5.421482 2.506982 146 H 16.557533 11.197005 2.839617 147 H 15.347827 9.933648 2.454266 148 H 17.101874 9.582076 2.264383 149 H 12.707729 7.716011 2.953935 150 H 11.942938 8.689949 1.663801 151 H 12.475886 7.011787 1.309967 152 H 8.601025 2.548621 4.643169 153 H 9.599515 1.068364 4.854866 154 H 9.569784 1.908028 3.269381 155 H 13.068306 3.396928 9.707729 156 H 12.584744 1.669555 9.603423 157 H 12.333690 2.575227 11.132283 158 H 11.114744 8.026800 11.865874 159 H 10.211100 7.378036 13.282813 160 H 9.733595 8.948776 12.533931 ---------------------------------------------------------------------- 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: 0.069173 Norm of Displacement of Cartesian Coordinates: 0.093493 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 221 -18979.0191271 -0.0000457 0.000463 0.014257 Step 221 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.457045E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.462695E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.142573E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609767Ha -20.4273568Ha 1.49E-02 97.5m 1 Ef -18978.602666Ha -20.4202555Ha 1.16E-02 97.5m 2 Ef -18978.610725Ha -20.4283150Ha 2.56E-03 97.5m 3 Ef -18978.609982Ha -20.4275718Ha 1.24E-03 97.5m 4 Ef -18978.609873Ha -20.4274629Ha 8.60E-04 97.6m 5 Ef -18978.609831Ha -20.4274211Ha 5.98E-04 97.6m 6 Ef -18978.609821Ha -20.4274107Ha 9.18E-05 97.6m 7 Ef -18978.609840Ha -20.4274297Ha 4.25E-05 97.6m 8 Ef -18978.609847Ha -20.4274365Ha 2.16E-05 97.6m 9 Ef -18978.609848Ha -20.4274384Ha 1.24E-05 97.7m 10 Ef -18978.609849Ha -20.4274392Ha 6.26E-06 97.7m 11 Ef -18978.609849Ha -20.4274391Ha 2.70E-06 97.7m 12 Ef -18978.609849Ha -20.4274390Ha 1.47E-06 97.7m 13 Ef -18978.609849Ha -20.4274391Ha 8.56E-07 97.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.12013Ha -3.269eV 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 16.579994 20.901787 17.338724 0.000353 0.000100 -0.000498 df S 14.480326 21.390540 21.409220 -0.001145 -0.001859 -0.000344 df Au 16.886547 20.821486 8.598886 0.000755 0.000072 -0.000550 df S 14.364500 21.274380 4.755758 -0.000362 0.000065 0.000152 df Au 18.236491 24.030115 13.024260 -0.002082 -0.000137 0.000246 df Au 22.000629 26.351026 16.047448 0.000328 0.000595 0.001100 df Au 13.917431 25.445575 10.204954 -0.000301 0.001605 -0.000027 df Au 14.451177 15.431310 12.608214 0.000407 -0.000605 -0.000365 df Au 10.519170 17.492594 15.605494 -0.003936 -0.002969 0.000239 df Au 15.440728 10.982105 9.889068 -0.003914 -0.002811 -0.000041 df Au 23.376832 22.211212 13.255061 0.000097 0.000185 -0.000559 df Au 26.862409 19.822159 16.218501 -0.005941 0.001699 -0.000884 df Au 22.330712 26.473723 10.606147 -0.000285 -0.002051 -0.001063 df Au 27.541614 19.570481 10.924211 0.006051 -0.001701 0.000831 df Au 13.487597 20.835783 12.845751 0.000224 0.001856 -0.000463 df S 8.153986 15.271646 18.752240 0.000163 0.000173 0.000201 df S 31.182603 18.064867 8.691738 -0.000010 -0.000038 0.000157 df Au 23.829503 16.475149 13.229131 0.000483 0.001845 -0.000975 df Au 21.629926 19.189066 17.663156 -0.000164 -0.000240 0.000082 df S 22.798855 21.266237 21.655773 -0.000139 0.000041 -0.000256 df Au 22.131495 19.485470 8.819783 -0.000012 0.000129 0.000053 df S 23.898412 21.492695 5.070413 -0.000135 -0.000105 -0.000021 df Au 23.444124 12.084487 16.311048 0.003016 -0.002176 0.002546 df S 22.107922 30.465727 8.431014 0.000184 0.000037 0.000647 df S 21.178795 30.008206 18.627537 0.000466 0.000845 -0.000436 df Au 19.576417 12.895433 12.926283 -0.000855 -0.000259 -0.001302 df S 26.768615 11.086008 19.221674 0.001168 -0.000433 -0.000902 df Au 24.068975 11.748295 10.855114 -0.004563 0.002337 -0.000351 df S 27.780661 9.866003 9.020180 -0.000063 -0.000034 -0.000466 df S 31.066257 18.716421 17.761886 0.000274 -0.000002 0.000372 df Au 15.496201 10.746899 15.203991 0.003835 0.003054 0.000217 df S 12.226417 7.751787 16.345829 0.000255 -0.000169 0.000201 df S 12.639819 8.778214 7.055669 -0.000154 -0.000202 -0.000044 df S 13.317621 29.317070 7.891922 -0.000045 -0.000122 0.000046 df Au 17.597557 15.597642 17.260354 0.002133 -0.001369 -0.000701 df S 16.932144 13.405310 21.231375 -0.000855 0.000880 0.000201 df Au 18.381688 15.685411 8.507233 0.000236 -0.000091 0.000223 df S 19.620687 13.339970 4.724622 0.000063 0.000093 -0.000204 df Au 13.643537 25.300499 15.542571 0.000367 -0.001831 -0.000144 df Au 10.335007 17.787748 10.245983 0.003652 0.002664 0.000072 df S 7.022503 15.578056 8.039848 -0.000211 0.000094 -0.000022 df S 12.488316 29.553996 16.809589 0.000342 -0.000121 -0.000336 df Au 10.193168 11.516917 17.548240 -0.000489 0.000271 -0.000397 df Au 9.873930 12.232137 7.480882 0.000181 0.000026 0.000043 df Au 16.823521 29.716907 17.775105 -0.000258 -0.000068 -0.000426 df Au 17.710039 29.863390 8.211540 -0.000262 0.000121 0.000030 df Au 28.869422 14.947231 18.618244 -0.000313 0.000001 -0.000204 df Au 29.385812 14.000095 8.736576 -0.000227 0.000163 0.000220 df Au 20.225365 9.665374 7.179737 -0.000328 0.000091 -0.000028 df S 20.797546 5.708538 9.159219 0.000214 -0.000171 0.000166 df Au 20.353622 6.250625 13.538669 -0.000079 0.000086 -0.000122 df Au 19.011393 9.836964 19.513339 -0.000044 -0.000060 0.000093 df S 20.107309 5.801487 17.949485 0.000042 -0.000120 -0.000012 df Au 26.477658 24.140776 7.564022 -0.000032 -0.000007 -0.000164 df S 29.809897 26.358937 9.530641 -0.000030 0.000183 0.000110 df Au 29.089651 26.266720 13.900987 0.000084 -0.000159 -0.000066 df Au 25.747115 23.988929 19.725941 0.000129 0.000013 0.000000 df S 29.116359 26.530974 18.324924 -0.000132 -0.000029 0.000083 df Au 10.621634 22.295425 6.947990 0.000055 0.000144 0.000095 df S 6.700541 23.442358 8.749013 0.000046 -0.000128 -0.000294 df Au 7.171417 23.382655 13.168685 0.000027 0.000010 -0.000071 df Au 10.719910 22.525713 19.338365 0.000977 0.001873 -0.000095 df S 6.826098 23.760989 17.574512 -0.000444 -0.000837 0.000367 df Au 18.879193 18.585712 13.087540 0.000937 -0.001648 0.003650 df C 6.539579 16.950218 4.888924 0.000168 0.000005 -0.000052 df C 13.965460 9.112590 3.863257 0.000095 0.000030 -0.000094 df C 9.621578 16.041179 21.802858 -0.000082 -0.000084 -0.000380 df C 13.011336 6.160494 19.331184 -0.000016 0.000061 -0.000002 df C 4.492678 21.400445 18.568175 -0.000188 -0.000174 0.000064 df C 6.318414 26.810381 8.000429 -0.000237 0.000074 -0.000015 df C 13.944032 18.027537 3.603080 0.000009 -0.000020 -0.000136 df C 15.813943 24.302212 22.759343 0.000238 0.001443 0.000926 df C 10.840353 29.516044 19.868696 -0.000164 0.000119 0.000404 df C 21.472227 29.082441 21.963003 -0.000054 0.000097 0.000293 df C 23.137760 30.111677 5.129253 -0.000048 -0.000044 -0.000337 df C 12.856300 28.503531 4.544080 -0.000016 0.000032 0.000002 df C 21.307471 23.415935 3.809453 0.000250 0.000152 0.000033 df C 29.366224 29.703260 8.732785 -0.000012 -0.000196 -0.000088 df C 28.280942 29.826696 18.993974 0.000133 0.000051 0.000017 df C 24.803100 19.130225 23.522660 0.000166 0.000347 0.000151 df C 31.723789 20.207942 20.824672 0.000181 -0.000085 -0.000027 df C 25.478470 11.260033 22.438745 0.000629 0.000394 0.000246 df C 27.116875 8.838753 5.774520 0.000062 -0.000045 0.000213 df C 30.894576 19.120478 5.394227 0.000040 -0.000077 -0.000305 df C 22.781735 14.509698 3.912911 -0.000156 0.000150 0.000069 df C 18.010140 3.862519 8.228841 -0.000016 0.000035 -0.000017 df C 23.320522 5.002862 18.965082 0.000006 0.000189 0.000134 df C 19.161393 15.021576 23.327056 -0.000046 0.000046 -0.000074 df H 5.341530 15.648572 3.806692 -0.000109 0.000072 0.000055 df H 8.329150 17.260448 3.901989 -0.000019 -0.000051 -0.000040 df H 5.565425 18.759929 5.157048 0.000036 0.000055 0.000004 df H 12.517713 8.495094 2.512343 -0.000005 -0.000007 0.000005 df H 15.628451 7.878250 3.742118 -0.000025 -0.000011 0.000001 df H 14.530152 11.063661 3.468719 -0.000030 0.000011 0.000012 df H 11.684695 15.909703 21.702805 0.000003 0.000016 0.000030 df H 8.888193 14.707049 23.211983 -0.000008 0.000016 0.000054 df H 9.066140 17.978894 22.297248 -0.000031 -0.000009 0.000043 df H 14.396982 4.680642 18.900229 -0.000006 -0.000031 -0.000006 df H 11.268750 5.310128 20.068377 0.000006 -0.000039 -0.000017 df H 13.810382 7.475566 20.714285 -0.000006 -0.000003 -0.000002 df H 4.317930 21.533158 20.630221 0.000006 0.000090 -0.000010 df H 5.059718 19.485605 18.022021 0.000029 0.000047 0.000027 df H 2.688192 21.900582 17.677711 0.000036 0.000055 0.000022 df H 4.556628 27.451176 8.886820 0.000030 -0.000056 0.000017 df H 6.163365 26.981477 5.939284 0.000032 -0.000040 -0.000012 df H 7.916637 27.927067 8.699466 0.000020 -0.000023 -0.000058 df H 13.320853 16.761242 5.119719 0.000014 -0.000013 0.000015 df H 15.774127 17.380337 2.874169 0.000019 -0.000032 0.000109 df H 12.548853 18.067682 2.068898 -0.000020 -0.000002 0.000048 df H 15.953653 25.796006 21.325889 0.000149 -0.000224 -0.000147 df H 17.713688 23.811867 23.433184 0.000033 -0.000078 -0.000173 df H 14.626243 24.911097 24.345985 0.000037 -0.000166 -0.000132 df H 11.655215 28.122907 21.162834 -0.000031 -0.000062 -0.000060 df H 8.861648 29.025645 19.491890 0.000017 0.000018 -0.000048 df H 10.964532 31.417786 20.686662 0.000020 -0.000019 -0.000047 df H 20.538783 30.530305 23.117084 -0.000053 -0.000055 -0.000056 df H 23.494482 29.010056 22.417428 -0.000022 -0.000028 -0.000065 df H 20.629251 27.227888 22.313906 0.000058 -0.000049 -0.000005 df H 22.813654 31.922985 4.173650 -0.000010 -0.000002 0.000051 df H 22.093957 28.610290 4.171351 0.000019 0.000032 0.000055 df H 25.159662 29.657129 5.125433 0.000037 0.000040 0.000041 df H 10.929378 27.769952 4.330575 0.000028 0.000008 -0.000012 df H 14.204779 27.068020 3.910529 0.000018 0.000003 0.000035 df H 13.079760 30.241594 3.434578 -0.000060 -0.000001 0.000015 df H 22.094576 24.652137 2.342549 0.000060 -0.000065 -0.000003 df H 20.393316 24.525635 5.300123 -0.000051 -0.000034 0.000001 df H 19.915919 22.127393 2.971723 -0.000094 0.000012 0.000025 df H 29.550711 29.889528 6.675691 0.000065 -0.000028 0.000019 df H 30.882575 30.770340 9.661304 0.000030 0.000001 0.000036 df H 27.521031 30.399778 9.364513 0.000061 0.000016 0.000036 df H 26.482564 30.354358 18.113899 -0.000027 -0.000015 0.000018 df H 29.814879 31.013366 18.259561 -0.000038 -0.000022 -0.000054 df H 28.166138 30.041500 21.053235 -0.000051 -0.000012 -0.000017 df H 23.547743 17.906841 24.629795 -0.000005 -0.000120 -0.000106 df H 25.962449 20.259526 24.818182 -0.000048 -0.000030 -0.000030 df H 26.007756 17.972893 22.290549 -0.000112 -0.000134 0.000010 df H 32.383767 22.133039 20.432747 -0.000051 -0.000003 -0.000012 df H 33.218042 19.119531 21.763815 -0.000016 -0.000001 -0.000004 df H 30.041117 20.295192 22.023730 -0.000062 0.000080 -0.000008 df H 24.118538 9.708882 22.663623 -0.000215 0.000075 -0.000061 df H 24.516737 13.057415 22.768995 -0.000334 -0.000199 -0.000093 df H 27.047989 11.031222 23.775541 -0.000019 -0.000055 -0.000057 df H 26.057731 7.061443 5.902033 -0.000029 0.000028 -0.000010 df H 28.930410 8.522449 4.820878 -0.000009 0.000029 -0.000018 df H 26.000681 10.236630 4.738539 -0.000003 -0.000002 -0.000018 df H 31.288197 21.156313 5.362806 -0.000009 0.000030 0.000018 df H 29.002098 18.768538 4.634780 -0.000000 0.000072 0.000057 df H 32.316837 18.103777 4.277296 -0.000001 0.000009 0.000044 df H 24.015534 14.582650 5.576145 0.000047 -0.000066 -0.000012 df H 22.568862 16.419251 3.135602 0.000008 -0.000014 0.000000 df H 23.576383 13.247090 2.471543 0.000089 -0.000034 0.000021 df H 16.253145 4.816433 8.766455 -0.000002 -0.000011 0.000007 df H 18.137798 2.018063 9.168995 0.000028 -0.000011 -0.000068 df H 18.086214 3.604247 6.172504 0.000002 0.000036 -0.000030 df H 24.696177 6.417933 18.341797 -0.000035 -0.000106 -0.000073 df H 23.779748 3.154583 18.143994 0.000006 -0.000030 -0.000039 df H 23.308175 4.865487 21.034010 -0.000037 -0.000035 -0.000045 df H 21.008398 15.178762 22.415853 -0.000013 -0.000085 0.000039 df H 19.308434 13.953953 25.099050 -0.000023 0.000012 0.000023 df H 18.398173 16.918367 23.680494 -0.000008 -0.000047 0.000019 df binding energy -20.8367604Ha -566.99734eV -13075.526kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0905773Ha Electrostatic = 5.0101163Ha Exchange-correlation = 7.3470995Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4093213Ha ===================== Total DFT-D energy = -18979.0191705Ha Total Energy Binding E Time Iter Ef -18979.019170Ha -20.8367604Ha 97.8m 15 Df binding energy extrapolated to T=0K -20.8367604 Ha -566.99734 eV Evaluating last optimization step: Predicted energy change = -0.290E-04 Ha Actual energy change = -0.434E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773755 11.060749 9.175258 2 S 7.662659 11.319386 11.329272 3 Au 8.935976 11.018256 4.550334 4 S 7.601366 11.257917 2.516639 5 Au 9.650335 12.716189 6.892142 6 Au 11.642231 13.944363 8.491944 7 Au 7.364787 13.465218 5.400229 8 Au 7.647233 8.165898 6.671980 9 Au 5.566505 9.256682 8.258072 10 Au 8.170881 5.811480 5.233069 11 Au 12.370487 11.753667 7.014276 12 Au 14.214975 10.489435 8.582461 13 Au 11.816904 14.009291 5.612531 14 Au 14.574394 10.356253 5.780844 15 Au 7.137329 11.025822 6.797678 16 S 4.314904 8.081407 9.923258 17 S 16.501123 9.559516 4.599469 18 Au 12.610030 8.718274 7.000555 19 Au 11.446064 10.154416 9.346940 20 S 12.064634 11.253608 11.459741 21 Au 11.711483 10.311267 4.667228 22 S 12.646495 11.373444 2.683147 23 Au 12.406096 6.394835 8.631435 24 S 11.699008 16.121769 4.461501 25 S 11.207336 15.879659 9.857268 26 Au 10.359394 6.823969 6.840294 27 S 14.165341 5.866463 10.171672 28 Au 12.736753 6.216930 5.744279 29 S 14.700893 5.220864 4.773274 30 S 16.439555 9.904304 9.399185 31 Au 8.200236 5.687014 8.045606 32 S 6.469942 4.102069 8.649840 33 S 6.688704 4.645231 3.733699 34 S 7.047382 15.513925 4.176225 35 Au 9.312226 8.253917 9.133786 36 S 8.960105 7.093785 11.235160 37 Au 9.727170 8.300362 4.501834 38 S 10.382820 7.059208 2.500162 39 Au 7.219849 13.388448 8.224775 40 Au 5.469050 9.412871 5.421941 41 S 3.716148 8.243552 4.254504 42 S 6.608532 15.639301 8.895252 43 Au 5.393992 6.094490 9.286128 44 Au 5.225059 6.472968 3.958712 45 Au 8.902624 15.725510 9.406181 46 Au 9.371749 15.803025 4.345360 47 Au 15.277040 7.909734 9.852351 48 Au 15.550302 7.408531 4.623197 49 Au 10.702802 5.114696 3.799353 50 S 11.005587 3.020828 4.846850 51 Au 10.770673 3.307688 7.164355 52 Au 10.060396 5.205497 10.326014 53 S 10.640330 3.070014 9.498458 54 Au 14.011373 12.774748 4.002708 55 S 15.774718 13.948549 5.043398 56 Au 15.393581 13.899749 7.356086 57 Au 13.624786 12.694395 10.438518 58 S 15.407714 14.039587 9.697132 59 Au 5.620727 11.798231 3.676718 60 S 3.545773 12.405162 4.629778 61 Au 3.794950 12.373568 6.968568 62 Au 5.672732 11.920094 10.233422 63 S 3.612215 12.573774 9.300031 64 Au 9.990439 9.835135 6.925628 65 C 3.460596 8.969669 2.587107 66 C 7.390203 4.822175 2.044347 67 C 5.091520 8.488626 11.537576 68 C 6.885303 3.259993 10.229622 69 C 2.377423 11.324628 9.825855 70 C 3.343561 14.187443 4.233645 71 C 7.378864 9.539762 1.906668 72 C 8.368378 12.860177 12.043726 73 C 5.736468 15.619218 10.514061 74 C 11.362613 15.389765 11.622321 75 C 12.243975 15.934413 2.714284 76 C 6.803261 15.083419 2.404624 77 C 11.275428 12.391179 2.015876 78 C 15.539936 15.718288 4.621191 79 C 14.965630 15.783608 10.051178 80 C 13.125235 10.123279 12.447656 81 C 16.787506 10.693582 11.019942 82 C 13.482626 5.958553 11.874072 83 C 14.349632 4.677267 3.055744 84 C 16.348706 10.118121 2.854502 85 C 12.055575 7.678201 2.070623 86 C 9.530556 2.043957 4.354515 87 C 12.340689 2.647400 10.035889 88 C 10.139773 7.949076 12.344147 89 H 2.826616 8.280868 2.014415 90 H 4.407596 9.133836 2.064844 91 H 2.945096 9.927327 2.728992 92 H 6.624089 4.495410 1.329475 93 H 8.270220 4.168990 1.980244 94 H 7.689025 5.854637 1.835567 95 H 6.183274 8.419052 11.484630 96 H 4.703429 7.782635 12.283253 97 H 4.797595 9.514021 11.799196 98 H 7.618555 2.476889 10.001570 99 H 5.963166 2.809999 10.619728 100 H 7.308139 3.955899 10.961527 101 H 2.284950 11.394856 10.917043 102 H 2.677487 10.311338 9.536843 103 H 1.422530 11.589289 9.354642 104 H 2.411264 14.526537 4.702702 105 H 3.261512 14.277983 3.142934 106 H 4.189304 14.778368 4.603559 107 H 7.049092 8.869667 2.709238 108 H 8.347309 9.197278 1.520945 109 H 6.640567 9.561005 1.094814 110 H 8.442310 13.650659 11.285174 111 H 9.373680 12.600697 12.400307 112 H 7.739875 13.182385 12.883340 113 H 6.167674 14.882002 11.198890 114 H 4.689382 15.359710 10.314664 115 H 5.802181 16.625576 10.946910 116 H 10.868656 16.155941 12.233034 117 H 12.432744 15.351460 11.862792 118 H 10.916530 14.408378 11.808010 119 H 12.072466 16.892916 2.208601 120 H 11.691618 15.139913 2.207384 121 H 13.313920 15.693877 2.712262 122 H 5.783578 14.695226 2.291641 123 H 7.516845 14.323779 2.069363 124 H 6.921511 16.003162 1.817500 125 H 11.691946 13.045349 1.239623 126 H 10.791678 12.978407 2.804705 127 H 10.539050 11.709312 1.572568 128 H 15.637563 15.816857 3.532624 129 H 16.342355 16.282963 5.112542 130 H 14.563502 16.086870 4.955487 131 H 14.013969 16.062834 9.585463 132 H 15.777354 16.411567 9.662544 133 H 14.904878 15.897277 11.140892 134 H 12.460929 9.475892 13.033526 135 H 13.738737 10.720879 13.133216 136 H 13.762712 9.510845 11.795650 137 H 17.136752 11.712300 10.812544 138 H 17.578231 10.117620 11.516915 139 H 15.897074 10.739753 11.654456 140 H 12.762981 5.137719 11.993073 141 H 12.973699 6.909686 12.048833 142 H 14.313180 5.837471 12.581474 143 H 13.789157 3.736754 3.123221 144 H 15.309314 4.509886 2.551099 145 H 13.758968 5.416992 2.507527 146 H 16.557001 11.195438 2.837875 147 H 15.347250 9.931883 2.452620 148 H 17.101333 9.580106 2.263448 149 H 12.708473 7.716806 2.950769 150 H 11.942928 8.688693 1.659289 151 H 12.476085 7.010058 1.307884 152 H 8.600794 2.548747 4.639008 153 H 9.598110 1.067913 4.852023 154 H 9.570812 1.907285 3.266349 155 H 13.068654 3.396224 9.706061 156 H 12.583701 1.669333 9.601388 157 H 12.334155 2.574705 11.130719 158 H 11.117166 8.032255 11.861959 159 H 10.217583 7.384114 13.281845 160 H 9.735894 8.952814 12.531178 ---------------------------------------------------------------------- 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: 0.097601 Norm of Displacement of Cartesian Coordinates: 0.112631 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 222 -18979.0191705 -0.0000434 0.000482 0.019273 Step 222 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.433948E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.482462E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.192733E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609705Ha -20.4272951Ha 1.49E-02 97.9m 1 Ef -18978.602627Ha -20.4202173Ha 1.16E-02 97.9m 2 Ef -18978.610676Ha -20.4282664Ha 2.56E-03 97.9m 3 Ef -18978.609938Ha -20.4275276Ha 1.24E-03 98.0m 4 Ef -18978.609829Ha -20.4274194Ha 8.58E-04 98.0m 5 Ef -18978.609789Ha -20.4273785Ha 5.98E-04 98.0m 6 Ef -18978.609779Ha -20.4273694Ha 9.16E-05 98.0m 7 Ef -18978.609799Ha -20.4273887Ha 4.15E-05 98.0m 8 Ef -18978.609805Ha -20.4273948Ha 2.08E-05 98.1m 9 Ef -18978.609807Ha -20.4273966Ha 1.19E-05 98.1m 10 Ef -18978.609807Ha -20.4273973Ha 6.14E-06 98.1m 11 Ef -18978.609808Ha -20.4273975Ha 2.59E-06 98.1m 12 Ef -18978.609808Ha -20.4273975Ha 1.35E-06 98.1m 13 Ef -18978.609808Ha -20.4273977Ha 8.05E-07 98.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16878Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.12011Ha -3.268eV 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 16.581522 20.910419 17.335032 0.000386 0.000179 -0.000652 df S 14.487436 21.391426 21.411605 -0.000812 -0.001576 -0.000052 df Au 16.884728 20.822866 8.600381 0.000716 0.000123 -0.000322 df S 14.363928 21.280956 4.755365 -0.000367 0.000081 0.000041 df Au 18.236061 24.029548 13.022057 -0.001941 -0.000251 0.000205 df Au 22.000089 26.349537 16.045767 0.000322 0.000517 0.001034 df Au 13.912919 25.448649 10.206785 -0.000361 0.001748 -0.000129 df Au 14.450783 15.435260 12.604227 0.000337 -0.000448 -0.000392 df Au 10.514060 17.488813 15.599383 -0.004015 -0.003020 0.000275 df Au 15.451943 10.984769 9.889294 -0.003830 -0.002810 0.000005 df Au 23.377757 22.212619 13.251515 0.000030 0.000297 -0.000605 df Au 26.866490 19.824961 16.215231 -0.005793 0.001644 -0.000937 df Au 22.325466 26.472269 10.602625 -0.000346 -0.002179 -0.001024 df Au 27.542551 19.571583 10.923008 0.005953 -0.001663 0.000908 df Au 13.486520 20.837382 12.844843 0.000350 0.001791 -0.000591 df S 8.155836 15.267346 18.750150 0.000157 0.000180 0.000151 df S 31.180439 18.063283 8.685948 0.000003 -0.000060 0.000076 df Au 23.831190 16.477567 13.228096 0.000520 0.001957 -0.000928 df Au 21.630251 19.190906 17.656970 -0.000249 -0.000236 -0.000146 df S 22.800089 21.264486 21.655334 -0.000048 0.000060 -0.000136 df Au 22.132169 19.483967 8.817166 0.000069 0.000136 -0.000051 df S 23.899331 21.491235 5.071489 -0.000254 -0.000098 0.000096 df Au 23.444114 12.090325 16.312321 0.002964 -0.002137 0.002559 df S 22.105963 30.463416 8.424678 0.000265 0.000077 0.000517 df S 21.175626 30.003570 18.630466 0.000372 0.000895 -0.000398 df Au 19.575079 12.903033 12.929268 -0.000916 -0.000297 -0.001288 df S 26.768111 11.089621 19.223262 0.001243 -0.000510 -0.000890 df Au 24.062397 11.744353 10.856777 -0.004555 0.002189 -0.000394 df S 27.776698 9.867031 9.025354 -0.000091 0.000097 -0.000403 df S 31.069240 18.716490 17.758937 0.000236 -0.000120 0.000263 df Au 15.495861 10.749866 15.203808 0.003958 0.003043 0.000221 df S 12.228987 7.748621 16.344679 0.000121 -0.000107 0.000236 df S 12.647917 8.779773 7.060690 -0.000060 -0.000170 -0.000058 df S 13.313078 29.318629 7.895604 -0.000094 -0.000252 0.000110 df Au 17.590423 15.603691 17.259649 0.002117 -0.001472 -0.000647 df S 16.928290 13.416041 21.233088 -0.000834 0.000963 0.000207 df Au 18.384776 15.685228 8.500488 0.000250 -0.000184 0.000061 df S 19.625093 13.338968 4.720378 0.000097 0.000148 -0.000098 df Au 13.641834 25.303337 15.543368 0.000403 -0.001833 -0.000237 df Au 10.336713 17.790027 10.241480 0.003730 0.002663 0.000129 df S 7.027367 15.578562 8.032141 -0.000171 0.000042 0.000026 df S 12.483532 29.555577 16.818353 0.000183 -0.000018 -0.000239 df Au 10.196928 11.513298 17.545961 -0.000381 0.000146 -0.000488 df Au 9.881885 12.234692 7.477274 0.000214 0.000051 0.000062 df Au 16.820463 29.713360 17.783005 -0.000089 -0.000085 -0.000344 df Au 17.706338 29.861277 8.213238 -0.000379 0.000065 0.000107 df Au 28.870610 14.950710 18.619640 -0.000252 0.000170 -0.000150 df Au 29.382457 13.999310 8.735793 -0.000233 0.000099 0.000256 df Au 20.228602 9.662405 7.172604 -0.000338 0.000062 -0.000095 df S 20.797597 5.708119 9.157823 0.000201 -0.000073 0.000172 df Au 20.351926 6.253909 13.536999 -0.000038 0.000032 -0.000137 df Au 19.010092 9.849764 19.512482 -0.000012 -0.000043 0.000036 df S 20.101837 5.812855 17.948933 -0.000065 -0.000061 0.000037 df Au 26.476053 24.140448 7.567725 -0.000003 -0.000034 -0.000085 df S 29.808475 26.359833 9.533018 -0.000013 0.000149 0.000110 df Au 29.089493 26.268509 13.903471 0.000117 -0.000179 -0.000103 df Au 25.749092 23.987583 19.728390 0.000176 0.000049 0.000054 df S 29.115927 26.531781 18.327513 -0.000207 0.000006 0.000078 df Au 10.619478 22.299180 6.947122 -0.000030 0.000150 0.000087 df S 6.699390 23.442594 8.751550 0.000118 -0.000193 -0.000223 df Au 7.170647 23.381135 13.170681 -0.000064 -0.000023 -0.000151 df Au 10.720731 22.524687 19.344894 0.000805 0.001650 0.000026 df S 6.825500 23.759786 17.576853 -0.000714 -0.000685 0.000279 df Au 18.878453 18.586941 13.083957 0.000866 -0.001604 0.003645 df C 6.544595 16.953981 4.882259 0.000064 -0.000006 -0.000095 df C 13.970204 9.103195 3.866293 0.000054 0.000003 -0.000062 df C 9.627551 16.044253 21.797144 -0.000108 -0.000067 -0.000346 df C 13.017801 6.159485 19.330392 0.000011 0.000016 -0.000022 df C 4.497783 21.393499 18.567167 0.000077 -0.000034 -0.000082 df C 6.315604 26.811549 8.006113 -0.000126 0.000174 -0.000054 df C 13.944175 18.034676 3.601676 0.000029 0.000022 -0.000013 df C 15.822221 24.297288 22.768340 0.000287 0.001367 0.000676 df C 10.836324 29.514323 19.877440 -0.000210 0.000149 0.000413 df C 21.472859 29.075699 21.964720 -0.000108 0.000073 0.000235 df C 23.135047 30.103285 5.123795 0.000025 -0.000010 -0.000218 df C 12.853159 28.506797 4.547240 0.000051 0.000037 0.000060 df C 21.306231 23.407637 3.805184 0.000187 0.000158 0.000093 df C 29.362044 29.703935 8.735319 -0.000064 -0.000203 0.000011 df C 28.279514 29.825863 19.002109 0.000138 0.000051 -0.000001 df C 24.802570 19.130045 23.525892 0.000163 0.000188 0.000101 df C 31.727468 20.208135 20.821958 0.000160 -0.000104 -0.000033 df C 25.473234 11.266034 22.438007 0.000349 0.000352 0.000003 df C 27.116317 8.832100 5.781013 0.000018 -0.000094 0.000129 df C 30.888636 19.118066 5.388875 0.000031 -0.000003 -0.000216 df C 22.785554 14.507707 3.904342 -0.000059 0.000094 0.000019 df C 18.011118 3.860580 8.226818 -0.000056 -0.000007 -0.000057 df C 23.313228 5.008074 18.966162 0.000021 0.000129 0.000093 df C 19.157131 15.038228 23.323873 -0.000130 0.000023 -0.000094 df H 5.341374 15.657266 3.800004 -0.000113 0.000097 0.000046 df H 8.334125 17.259939 3.893801 -0.000016 -0.000040 -0.000039 df H 5.577173 18.766917 5.152573 0.000101 0.000091 -0.000002 df H 12.520353 8.482546 2.519218 0.000001 -0.000019 0.000028 df H 15.632145 7.867284 3.746753 -0.000024 0.000000 -0.000005 df H 14.536084 11.052473 3.464765 -0.000032 0.000011 0.000015 df H 11.690580 15.913058 21.694440 0.000011 0.000016 0.000034 df H 8.897113 14.713799 23.211176 0.000016 0.000047 0.000072 df H 9.072513 17.983157 22.287144 -0.000017 -0.000012 0.000020 df H 14.404386 4.680829 18.898736 -0.000001 -0.000010 -0.000013 df H 11.276870 5.308476 20.070871 0.000005 -0.000033 0.000024 df H 13.817387 7.476172 20.711679 -0.000013 -0.000001 0.000005 df H 4.319809 21.524181 20.629221 -0.000050 0.000070 0.000013 df H 5.069907 19.480018 18.021178 0.000020 0.000000 0.000029 df H 2.691531 21.887411 17.676516 -0.000025 0.000008 0.000070 df H 4.553083 27.449756 8.892978 0.000006 -0.000079 -0.000004 df H 6.159626 26.984528 5.945255 -0.000025 -0.000045 0.000008 df H 7.913077 27.928054 8.706854 0.000001 -0.000052 -0.000026 df H 13.320977 16.767418 5.117495 -0.000012 -0.000013 0.000005 df H 15.774195 17.388116 2.871802 0.000027 -0.000030 0.000071 df H 12.549050 18.074756 2.067281 -0.000033 -0.000016 0.000020 df H 15.960247 25.796332 21.340405 0.000077 -0.000266 -0.000105 df H 17.721657 23.802321 23.440102 0.000007 -0.000181 -0.000067 df H 14.636827 24.900545 24.359108 0.000056 -0.000208 -0.000062 df H 11.653766 28.122173 21.171180 0.000005 -0.000082 -0.000056 df H 8.858110 29.021843 19.501141 0.000036 0.000041 -0.000053 df H 10.958345 31.416467 20.694512 0.000017 -0.000026 -0.000116 df H 20.540074 30.522663 23.120454 -0.000021 -0.000040 -0.000064 df H 23.495556 29.004526 22.417599 -0.000013 -0.000019 -0.000040 df H 20.631559 27.220383 22.315497 0.000071 -0.000055 -0.000008 df H 22.818566 31.915105 4.166561 -0.000008 -0.000011 0.000030 df H 22.084732 28.606008 4.166248 0.000007 0.000025 0.000027 df H 25.154673 29.638973 5.120538 0.000014 0.000022 0.000043 df H 10.925555 27.775162 4.332332 0.000006 -0.000001 -0.000010 df H 14.200472 27.070288 3.913482 0.000017 0.000005 0.000012 df H 13.079090 30.244975 3.438258 -0.000048 0.000002 -0.000010 df H 22.091921 24.640381 2.334512 0.000064 -0.000094 -0.000039 df H 20.390168 24.520121 5.292482 -0.000031 -0.000045 -0.000007 df H 19.917560 22.114170 2.970345 -0.000064 -0.000011 -0.000006 df H 29.547252 29.890642 6.678220 0.000092 -0.000002 0.000001 df H 30.877599 30.772452 9.663560 0.000062 0.000013 -0.000006 df H 27.515875 30.398722 9.366028 0.000053 0.000004 0.000010 df H 26.482512 30.355739 18.120586 -0.000024 -0.000023 0.000024 df H 29.814967 31.014125 18.273658 -0.000041 -0.000031 -0.000026 df H 28.161619 30.035329 21.061780 -0.000046 -0.000030 -0.000003 df H 23.546865 17.906943 24.632906 0.000002 -0.000058 -0.000022 df H 25.957858 20.261677 24.823121 -0.000102 -0.000011 0.000014 df H 26.010802 17.974482 22.295866 -0.000106 -0.000058 -0.000001 df H 32.387278 22.133593 20.431008 -0.000031 0.000030 0.000014 df H 33.222015 19.119632 21.760649 -0.000007 -0.000003 0.000014 df H 30.045103 20.294584 22.021654 -0.000071 0.000069 0.000018 df H 24.113777 9.714698 22.663569 -0.000141 0.000037 -0.000021 df H 24.513303 13.064602 22.767326 -0.000228 -0.000140 -0.000025 df H 27.041433 11.038133 23.777030 0.000027 -0.000031 0.000007 df H 26.061157 7.052756 5.912252 0.000001 0.000047 0.000013 df H 28.931014 8.517514 4.829061 -0.000011 0.000030 -0.000009 df H 25.997566 10.225632 4.741908 -0.000007 0.000006 -0.000012 df H 31.280694 21.154138 5.356600 0.000009 0.000018 0.000025 df H 28.996062 18.763727 4.630605 -0.000003 0.000022 0.000028 df H 32.310770 18.102173 4.270909 -0.000002 -0.000011 0.000028 df H 24.019929 14.584921 5.566903 0.000008 -0.000023 -0.000001 df H 22.570829 16.415566 3.123155 -0.000007 -0.000012 -0.000014 df H 23.578831 13.242454 2.464669 0.000049 -0.000025 0.000008 df H 16.253853 4.816736 8.759528 0.000006 -0.000001 0.000013 df H 18.135945 2.018243 9.171436 0.000009 -0.000007 -0.000063 df H 18.090949 3.597769 6.171265 0.000035 0.000024 -0.000018 df H 24.691326 6.421355 18.344184 -0.000055 -0.000081 -0.000039 df H 23.769301 3.159283 18.144529 -0.000010 -0.000032 -0.000039 df H 23.300474 4.870122 21.035140 0.000009 -0.000030 -0.000023 df H 21.002373 15.198036 22.409471 -0.000022 -0.000049 0.000018 df H 19.309002 13.973113 25.097137 -0.000006 -0.000001 0.000048 df H 18.391518 16.934390 23.675660 0.000013 -0.000030 -0.000011 df binding energy -20.8368043Ha -566.99854eV -13075.553kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0940646Ha Electrostatic = 5.0134430Ha Exchange-correlation = 7.3473016Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4094066Ha ===================== Total DFT-D energy = -18979.0192144Ha Total Energy Binding E Time Iter Ef -18979.019214Ha -20.8368043Ha 98.3m 15 Df binding energy extrapolated to T=0K -20.8368043 Ha -566.99854 eV Evaluating last optimization step: Predicted energy change = -0.285E-04 Ha Actual energy change = -0.439E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.774563 11.065317 9.173304 2 S 7.666421 11.319855 11.330533 3 Au 8.935013 11.018986 4.551126 4 S 7.601064 11.261397 2.516431 5 Au 9.650108 12.715889 6.890976 6 Au 11.641946 13.943575 8.491054 7 Au 7.362400 13.466845 5.401198 8 Au 7.647025 8.167988 6.669870 9 Au 5.563801 9.254681 8.254838 10 Au 8.176816 5.812889 5.233189 11 Au 12.370976 11.754412 7.012400 12 Au 14.217134 10.490918 8.580731 13 Au 11.814128 14.008521 5.610667 14 Au 14.574890 10.356836 5.780207 15 Au 7.136759 11.026668 6.797198 16 S 4.315882 8.079132 9.922152 17 S 16.499978 9.558678 4.596406 18 Au 12.610922 8.719553 7.000007 19 Au 11.446236 10.155390 9.343666 20 S 12.065288 11.252681 11.459509 21 Au 11.711839 10.310471 4.665843 22 S 12.646981 11.372672 2.683716 23 Au 12.406091 6.397924 8.632108 24 S 11.697972 16.120546 4.458147 25 S 11.205659 15.877205 9.858818 26 Au 10.358686 6.827991 6.841874 27 S 14.165074 5.868375 10.172512 28 Au 12.733272 6.214844 5.745159 29 S 14.698796 5.221408 4.776012 30 S 16.441134 9.904340 9.397625 31 Au 8.200056 5.688584 8.045509 32 S 6.471301 4.100394 8.649232 33 S 6.692989 4.646056 3.736356 34 S 7.044978 15.514750 4.178173 35 Au 9.308451 8.257118 9.133413 36 S 8.958065 7.099463 11.236066 37 Au 9.728804 8.300265 4.498264 38 S 10.385152 7.058678 2.497917 39 Au 7.218948 13.389949 8.225196 40 Au 5.469953 9.414077 5.419558 41 S 3.718722 8.243820 4.250426 42 S 6.606000 15.640138 8.899889 43 Au 5.395982 6.092575 9.284923 44 Au 5.229268 6.474320 3.956803 45 Au 8.901006 15.723633 9.410361 46 Au 9.369790 15.801907 4.346258 47 Au 15.277669 7.911575 9.853089 48 Au 15.548527 7.408116 4.622783 49 Au 10.704515 5.113124 3.795578 50 S 11.005614 3.020606 4.846111 51 Au 10.769775 3.309426 7.163471 52 Au 10.059707 5.212271 10.325561 53 S 10.637434 3.076030 9.498166 54 Au 14.010524 12.774575 4.004667 55 S 15.773966 13.949023 5.044656 56 Au 15.393497 13.900696 7.357400 57 Au 13.625833 12.693682 10.439814 58 S 15.407485 14.040014 9.698502 59 Au 5.619586 11.800218 3.676259 60 S 3.545165 12.405287 4.631121 61 Au 3.794543 12.372764 6.969624 62 Au 5.673167 11.919551 10.236877 63 S 3.611899 12.573137 9.301270 64 Au 9.990047 9.835786 6.923732 65 C 3.463251 8.971661 2.583580 66 C 7.392714 4.817203 2.045954 67 C 5.094680 8.490253 11.534552 68 C 6.888724 3.259459 10.229203 69 C 2.380124 11.320952 9.825322 70 C 3.342074 14.188061 4.236652 71 C 7.378940 9.543540 1.905925 72 C 8.372759 12.857571 12.048487 73 C 5.734336 15.618307 10.518688 74 C 11.362947 15.386197 11.623229 75 C 12.242540 15.929972 2.711396 76 C 6.801599 15.085147 2.406296 77 C 11.274772 12.386788 2.013616 78 C 15.537724 15.718645 4.622532 79 C 14.964874 15.783167 10.055483 80 C 13.124955 10.123184 12.449366 81 C 16.789453 10.693685 11.018506 82 C 13.479855 5.961729 11.873682 83 C 14.349337 4.673746 3.059181 84 C 16.345562 10.116845 2.851670 85 C 12.057596 7.677148 2.066089 86 C 9.531073 2.042931 4.353445 87 C 12.336829 2.650159 10.036461 88 C 10.137517 7.957887 12.342462 89 H 2.826533 8.285468 2.010876 90 H 4.410229 9.133566 2.060511 91 H 2.951313 9.931025 2.726624 92 H 6.625485 4.488770 1.333113 93 H 8.272175 4.163188 1.982696 94 H 7.692164 5.848717 1.833475 95 H 6.186388 8.420828 11.480203 96 H 4.708149 7.786207 12.282825 97 H 4.800967 9.516277 11.793849 98 H 7.622473 2.476988 10.000780 99 H 5.967462 2.809125 10.621048 100 H 7.311847 3.956220 10.960148 101 H 2.285944 11.390106 10.916513 102 H 2.682879 10.308381 9.536397 103 H 1.424297 11.582319 9.354009 104 H 2.409388 14.525785 4.705961 105 H 3.259534 14.279597 3.146094 106 H 4.187420 14.778890 4.607469 107 H 7.049158 8.872936 2.708062 108 H 8.347344 9.201395 1.519692 109 H 6.640671 9.564749 1.093958 110 H 8.445799 13.650831 11.292856 111 H 9.377897 12.595646 12.403968 112 H 7.745475 13.176801 12.890285 113 H 6.166907 14.881613 11.203306 114 H 4.687510 15.357698 10.319559 115 H 5.798906 16.624878 10.951064 116 H 10.869339 16.151898 12.234818 117 H 12.433313 15.348534 11.862882 118 H 10.917751 14.404406 11.808853 119 H 12.075065 16.888746 2.204849 120 H 11.686737 15.137648 2.204683 121 H 13.311280 15.684269 2.709672 122 H 5.781555 14.697983 2.292571 123 H 7.514566 14.324980 2.070926 124 H 6.921156 16.004952 1.819448 125 H 11.690541 13.039128 1.235371 126 H 10.790012 12.975489 2.800661 127 H 10.539919 11.702315 1.571839 128 H 15.635733 15.817447 3.533962 129 H 16.339722 16.284080 5.113736 130 H 14.560774 16.086311 4.956288 131 H 14.013942 16.063565 9.589001 132 H 15.777401 16.411968 9.670004 133 H 14.902487 15.894012 11.145414 134 H 12.460465 9.475946 13.035172 135 H 13.736307 10.722018 13.135830 136 H 13.764324 9.511686 11.798464 137 H 17.138609 11.712593 10.811624 138 H 17.580333 10.117673 11.515239 139 H 15.899184 10.739431 11.653357 140 H 12.760461 5.140797 11.993044 141 H 12.971881 6.913490 12.047950 142 H 14.309710 5.841129 12.582263 143 H 13.790971 3.732158 3.128629 144 H 15.309634 4.507274 2.555429 145 H 13.757319 5.411171 2.509309 146 H 16.553031 11.194288 2.834591 147 H 15.344055 9.929337 2.450411 148 H 17.098123 9.579258 2.260068 149 H 12.710799 7.718008 2.945878 150 H 11.943968 8.686743 1.652702 151 H 12.477380 7.007605 1.304247 152 H 8.601168 2.548907 4.635343 153 H 9.597129 1.068008 4.853315 154 H 9.573318 1.903857 3.265693 155 H 13.066087 3.398035 9.707324 156 H 12.578172 1.671820 9.601671 157 H 12.330080 2.577158 11.131316 158 H 11.113977 8.042454 11.858581 159 H 10.217884 7.394253 13.280833 160 H 9.732372 8.961293 12.528620 ---------------------------------------------------------------------- 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: 0.096576 Norm of Displacement of Cartesian Coordinates: 0.102971 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 223 -18979.0192144 -0.0000439 0.000503 0.021485 Step 223 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.439152E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.502705E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.214846E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609694Ha -20.4272843Ha 1.49E-02 98.3m 1 Ef -18978.602629Ha -20.4202189Ha 1.16E-02 98.4m 2 Ef -18978.610686Ha -20.4282758Ha 2.57E-03 98.4m 3 Ef -18978.609942Ha -20.4275322Ha 1.24E-03 98.4m 4 Ef -18978.609833Ha -20.4274234Ha 8.60E-04 98.4m 5 Ef -18978.609792Ha -20.4273821Ha 5.98E-04 98.4m 6 Ef -18978.609783Ha -20.4273725Ha 9.16E-05 98.5m 7 Ef -18978.609802Ha -20.4273918Ha 4.17E-05 98.5m 8 Ef -18978.609808Ha -20.4273980Ha 2.09E-05 98.5m 9 Ef -18978.609810Ha -20.4273998Ha 1.20E-05 98.5m 10 Ef -18978.609811Ha -20.4274006Ha 6.14E-06 98.5m 11 Ef -18978.609811Ha -20.4274007Ha 2.60E-06 98.6m 12 Ef -18978.609811Ha -20.4274007Ha 1.37E-06 98.6m 13 Ef -18978.609811Ha -20.4274008Ha 8.11E-07 98.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16876Ha -4.592eV Energy of Lowest Unoccupied Molecular Orbital: -0.12007Ha -3.267eV 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 16.579698 20.911086 17.338387 0.000330 0.000084 -0.000539 df S 14.488233 21.394882 21.415900 -0.000438 -0.001054 0.000329 df Au 16.880793 20.824591 8.603596 0.000664 0.000168 -0.000100 df S 14.363075 21.287099 4.755784 -0.000392 0.000076 -0.000025 df Au 18.233556 24.029366 13.022103 -0.001742 -0.000327 0.000053 df Au 21.997644 26.350510 16.044954 0.000309 0.000531 0.001017 df Au 13.909288 25.452295 10.207354 -0.000389 0.001872 -0.000279 df Au 14.450285 15.440889 12.602701 0.000283 -0.000213 -0.000406 df Au 10.510719 17.486761 15.597122 -0.004049 -0.003054 0.000261 df Au 15.460458 10.988952 9.890392 -0.003778 -0.002816 0.000004 df Au 23.376629 22.214373 13.250401 -0.000012 0.000394 -0.000628 df Au 26.868793 19.828261 16.213189 -0.005666 0.001608 -0.000923 df Au 22.319288 26.470664 10.601009 -0.000404 -0.002341 -0.000962 df Au 27.541363 19.572465 10.922255 0.005855 -0.001642 0.000949 df Au 13.485047 20.840733 12.847268 0.000420 0.001636 -0.000725 df S 8.159620 15.263698 18.752335 0.000089 0.000180 0.000076 df S 31.176204 18.061661 8.680130 0.000035 -0.000089 -0.000055 df Au 23.831186 16.479819 13.227822 0.000560 0.002072 -0.000882 df Au 21.631087 19.192567 17.652132 -0.000184 -0.000220 -0.000365 df S 22.801815 21.263408 21.656102 0.000067 0.000111 0.000023 df Au 22.131296 19.483426 8.815967 0.000150 0.000147 -0.000177 df S 23.899433 21.490356 5.073666 -0.000314 -0.000108 0.000203 df Au 23.443648 12.095793 16.314550 0.002969 -0.002126 0.002576 df S 22.105523 30.460849 8.419126 0.000267 0.000118 0.000338 df S 21.171615 30.001968 18.632063 0.000244 0.000905 -0.000394 df Au 19.573092 12.909790 12.932815 -0.000978 -0.000370 -0.001262 df S 26.766621 11.093960 19.225611 0.001259 -0.000476 -0.000878 df Au 24.055236 11.740097 10.859482 -0.004596 0.002048 -0.000423 df S 27.772386 9.867302 9.031302 -0.000095 0.000215 -0.000302 df S 31.069696 18.717825 17.757213 0.000157 -0.000230 0.000135 df Au 15.495749 10.751973 15.204695 0.004088 0.003019 0.000228 df S 12.230625 7.746007 16.344182 -0.000049 -0.000018 0.000280 df S 12.654429 8.783753 7.065501 0.000026 -0.000100 -0.000051 df S 13.311664 29.320095 7.894754 -0.000120 -0.000318 0.000152 df Au 17.582672 15.606177 17.261215 0.002020 -0.001586 -0.000557 df S 16.929025 13.422675 21.238309 -0.000864 0.001010 0.000227 df Au 18.385105 15.686326 8.495724 0.000235 -0.000258 -0.000097 df S 19.628049 13.339873 4.718228 0.000116 0.000204 0.000013 df Au 13.636885 25.308847 15.545064 0.000298 -0.001765 -0.000172 df Au 10.338687 17.794530 10.239344 0.003839 0.002675 0.000189 df S 7.032613 15.581697 8.025510 -0.000092 -0.000018 -0.000018 df S 12.477297 29.559645 16.830354 -0.000020 0.000147 -0.000140 df Au 10.202549 11.510864 17.545616 -0.000200 -0.000024 -0.000579 df Au 9.889033 12.239775 7.474286 0.000224 0.000088 0.000088 df Au 16.816439 29.711598 17.792758 0.000108 -0.000131 -0.000199 df Au 17.705387 29.859269 8.212770 -0.000396 0.000027 0.000174 df Au 28.869741 14.955510 18.623009 -0.000170 0.000361 -0.000120 df Au 29.378219 13.998011 8.735786 -0.000235 0.000031 0.000271 df Au 20.231217 9.660995 7.166762 -0.000320 0.000010 -0.000127 df S 20.797951 5.708141 9.154128 0.000187 0.000061 0.000127 df Au 20.352447 6.255372 13.533552 -0.000024 -0.000036 -0.000135 df Au 19.012656 9.860084 19.511304 0.000049 -0.000003 -0.000015 df S 20.099673 5.822277 17.946340 -0.000132 0.000015 0.000096 df Au 26.472817 24.141833 7.572226 0.000023 -0.000047 0.000025 df S 29.807227 26.361895 9.533394 -0.000005 0.000103 0.000076 df Au 29.089898 26.271672 13.904220 0.000145 -0.000198 -0.000108 df Au 25.749272 23.987359 19.728614 0.000178 0.000047 0.000046 df S 29.114979 26.533182 18.328268 -0.000237 0.000050 0.000079 df Au 10.616592 22.303303 6.945387 -0.000104 0.000183 0.000082 df S 6.697164 23.444392 8.751611 0.000150 -0.000244 -0.000075 df Au 7.168868 23.378461 13.169366 -0.000122 -0.000073 -0.000197 df Au 10.718670 22.522062 19.345659 0.000686 0.001489 0.000013 df S 6.822284 23.756008 17.574811 -0.000888 -0.000574 0.000157 df Au 18.876196 18.589087 13.082360 0.000789 -0.001538 0.003510 df C 6.548255 16.958749 4.876581 -0.000075 0.000011 -0.000093 df C 13.975000 9.097586 3.870033 -0.000016 -0.000031 -0.000003 df C 9.635346 16.044448 21.797338 -0.000107 -0.000035 -0.000164 df C 13.022004 6.158871 19.330469 0.000023 -0.000044 -0.000045 df C 4.500169 21.383245 18.560313 0.000303 0.000121 -0.000178 df C 6.316346 26.814838 8.010675 0.000043 0.000186 -0.000074 df C 13.944766 18.042233 3.598559 0.000043 0.000039 0.000111 df C 15.821572 24.297558 22.769883 0.000280 0.000710 0.000139 df C 10.833963 29.510133 19.890341 -0.000161 0.000109 0.000260 df C 21.474939 29.073257 21.964957 -0.000158 -0.000011 0.000052 df C 23.134796 30.092224 5.120064 0.000085 0.000036 -0.000002 df C 12.854184 28.507787 4.546121 0.000094 0.000040 0.000078 df C 21.301989 23.397117 3.801740 0.000050 0.000086 0.000115 df C 29.360221 29.706203 8.735387 -0.000061 -0.000132 0.000108 df C 28.279574 29.826333 19.007486 0.000086 0.000027 -0.000018 df C 24.803821 19.129301 23.527619 0.000064 -0.000089 0.000005 df C 31.727313 20.209425 20.820797 0.000048 -0.000086 -0.000022 df C 25.470154 11.264602 22.439851 -0.000120 0.000158 -0.000258 df C 27.116387 8.826777 5.787177 -0.000029 -0.000081 0.000001 df C 30.878573 19.115691 5.384077 0.000008 0.000090 -0.000040 df C 22.787791 14.508034 3.897855 0.000071 -0.000015 -0.000041 df C 18.011719 3.859225 8.224509 -0.000062 -0.000051 -0.000082 df C 23.308754 5.009857 18.965175 0.000017 -0.000010 -0.000012 df C 19.160669 15.050899 23.321112 -0.000176 -0.000034 -0.000074 df H 5.342104 15.664409 3.794850 -0.000099 0.000103 0.000035 df H 8.337426 17.262159 3.886530 -0.000007 -0.000048 -0.000039 df H 5.584840 18.773480 5.148358 0.000161 0.000101 -0.000003 df H 12.523911 8.474906 2.525330 0.000013 -0.000016 0.000036 df H 15.635862 7.859990 3.752471 -0.000010 0.000016 -0.000008 df H 14.542913 11.045056 3.462620 -0.000019 0.000009 0.000006 df H 11.698201 15.912691 21.691733 0.000013 0.000012 0.000023 df H 8.906695 14.715513 23.213549 0.000031 0.000053 0.000048 df H 9.081276 17.984141 22.285062 0.000006 -0.000005 -0.000008 df H 14.408753 4.680520 18.898733 0.000001 0.000021 -0.000013 df H 11.281873 5.308574 20.073709 -0.000003 -0.000008 0.000051 df H 13.822553 7.476874 20.709971 -0.000018 0.000004 0.000011 df H 4.318540 21.510484 20.622387 -0.000088 0.000026 0.000037 df H 5.077691 19.471536 18.013548 -0.000001 -0.000040 0.000026 df H 2.692734 21.871265 17.668528 -0.000074 -0.000047 0.000081 df H 4.553644 27.453051 8.897438 -0.000029 -0.000067 -0.000023 df H 6.160244 26.990790 5.950085 -0.000090 -0.000044 0.000015 df H 7.914048 27.929276 8.713875 -0.000029 -0.000065 0.000006 df H 13.320928 16.772777 5.112226 -0.000037 -0.000003 -0.000002 df H 15.775001 17.397150 2.867749 0.000022 -0.000019 0.000009 df H 12.550750 18.083503 2.063079 -0.000015 -0.000025 -0.000018 df H 15.957680 25.799866 21.344908 -0.000032 -0.000171 -0.000030 df H 17.720752 23.804181 23.443775 -0.000034 -0.000193 0.000073 df H 14.637402 24.901265 24.362068 0.000045 -0.000128 0.000022 df H 11.655594 28.117986 21.181501 0.000032 -0.000066 -0.000032 df H 8.855886 29.015071 19.516638 0.000033 0.000055 -0.000032 df H 10.953418 31.411211 20.710426 0.000022 -0.000022 -0.000120 df H 20.545295 30.520653 23.122912 0.000023 -0.000004 -0.000030 df H 23.498318 29.001967 22.415227 0.000008 0.000019 0.000019 df H 20.633528 27.218342 22.317398 0.000063 -0.000039 -0.000003 df H 22.826528 31.903803 4.159506 -0.000002 -0.000015 -0.000004 df H 22.077982 28.598571 4.163557 -0.000007 -0.000001 -0.000005 df H 25.151927 29.617489 5.117759 -0.000015 -0.000005 0.000032 df H 10.925468 27.779353 4.329547 -0.000017 -0.000016 -0.000003 df H 14.199584 27.068861 3.913816 0.000017 0.000004 -0.000008 df H 13.084698 30.245206 3.436736 -0.000024 0.000003 -0.000026 df H 22.084074 24.627812 2.327277 0.000040 -0.000078 -0.000064 df H 20.383345 24.511798 5.285708 0.000012 -0.000027 -0.000014 df H 19.917919 22.096946 2.970140 0.000007 -0.000022 -0.000034 df H 29.545351 29.892683 6.678157 0.000096 0.000014 -0.000022 df H 30.875965 30.774966 9.662945 0.000086 0.000006 -0.000046 df H 27.513596 30.400345 9.365419 0.000037 -0.000017 -0.000026 df H 26.484639 30.359754 18.123953 -0.000007 -0.000023 0.000016 df H 29.817730 31.014748 18.284962 -0.000021 -0.000028 0.000008 df H 28.158984 30.031482 21.067470 -0.000011 -0.000033 0.000009 df H 23.548464 17.907073 24.635896 -0.000001 0.000030 0.000076 df H 25.957210 20.262692 24.825335 -0.000108 0.000018 0.000059 df H 26.014732 17.975870 22.298415 -0.000044 0.000058 -0.000007 df H 32.386545 22.135457 20.431309 0.000008 0.000048 0.000034 df H 33.222577 19.121146 21.758766 -0.000000 -0.000007 0.000029 df H 30.045405 20.293573 22.021185 -0.000042 0.000027 0.000033 df H 24.112743 9.711766 22.664840 0.000022 -0.000031 0.000038 df H 24.513983 13.064450 22.773717 -0.000021 -0.000009 0.000067 df H 27.039067 11.035432 23.778351 0.000057 0.000023 0.000074 df H 26.063890 7.045966 5.920305 0.000024 0.000033 0.000028 df H 28.932708 8.512960 4.838070 -0.000006 0.000013 0.000003 df H 25.996931 10.217466 4.745092 0.000002 0.000007 0.000004 df H 31.269136 21.151942 5.350437 0.000031 -0.000007 0.000020 df H 28.985531 18.758865 4.627955 -0.000002 -0.000036 -0.000008 df H 32.299695 18.100661 4.263838 -0.000007 -0.000033 -0.000001 df H 24.022845 14.589463 5.559663 -0.000037 0.000043 0.000016 df H 22.570982 16.414479 3.113494 -0.000021 0.000002 -0.000023 df H 23.579334 13.240748 2.459254 -0.000016 0.000003 -0.000005 df H 16.254530 4.817109 8.754371 0.000012 0.000004 0.000010 df H 18.135105 2.018769 9.172979 -0.000005 -0.000007 -0.000046 df H 18.092743 3.592496 6.169554 0.000039 0.000021 -0.000007 df H 24.690158 6.421170 18.345608 -0.000047 -0.000022 0.000013 df H 23.761156 3.160467 18.143096 -0.000031 -0.000022 -0.000019 df H 23.294597 4.871152 21.034225 0.000039 -0.000009 0.000008 df H 21.002887 15.213779 22.400923 -0.000007 0.000004 -0.000001 df H 19.319791 13.988077 25.095218 0.000000 -0.000007 0.000054 df H 18.392982 16.946383 23.672491 0.000031 0.000001 -0.000040 df binding energy -20.8368506Ha -566.99979eV -13075.582kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.0995348Ha Electrostatic = 5.0184974Ha Exchange-correlation = 7.3477143Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4094497Ha ===================== Total DFT-D energy = -18979.0192606Ha Total Energy Binding E Time Iter Ef -18979.019261Ha -20.8368506Ha 98.7m 15 Df binding energy extrapolated to T=0K -20.8368506 Ha -566.99979 eV Evaluating last optimization step: Predicted energy change = -0.300E-04 Ha Actual energy change = -0.462E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773598 11.065670 9.175079 2 S 7.666843 11.321684 11.332806 3 Au 8.932931 11.019899 4.552827 4 S 7.600612 11.264648 2.516653 5 Au 9.648782 12.715793 6.891000 6 Au 11.640652 13.944090 8.490624 7 Au 7.360478 13.468774 5.401499 8 Au 7.646762 8.170966 6.669062 9 Au 5.562033 9.253595 8.253641 10 Au 8.181322 5.815103 5.233770 11 Au 12.370380 11.755340 7.011810 12 Au 14.218353 10.492664 8.579650 13 Au 11.810859 14.007672 5.609812 14 Au 14.574261 10.357303 5.779809 15 Au 7.135980 11.028441 6.798481 16 S 4.317885 8.077201 9.923309 17 S 16.497737 9.557819 4.593327 18 Au 12.610921 8.720745 6.999862 19 Au 11.446678 10.156269 9.341106 20 S 12.066201 11.252111 11.459916 21 Au 11.711377 10.310185 4.665209 22 S 12.647035 11.372207 2.684868 23 Au 12.405844 6.400818 8.633288 24 S 11.697739 16.119187 4.455209 25 S 11.203536 15.876358 9.859663 26 Au 10.357634 6.831567 6.843751 27 S 14.164286 5.870671 10.173755 28 Au 12.729483 6.212592 5.746590 29 S 14.696514 5.221551 4.779159 30 S 16.441375 9.905047 9.396712 31 Au 8.199997 5.689699 8.045978 32 S 6.472168 4.099011 8.648969 33 S 6.696436 4.648162 3.738902 34 S 7.044229 15.515526 4.177724 35 Au 9.304349 8.258433 9.134241 36 S 8.958454 7.102974 11.238829 37 Au 9.728978 8.300846 4.495744 38 S 10.386716 7.059157 2.496779 39 Au 7.216329 13.392865 8.226094 40 Au 5.470997 9.416460 5.418427 41 S 3.721498 8.245479 4.246917 42 S 6.602701 15.642290 8.906240 43 Au 5.398956 6.091287 9.284740 44 Au 5.233051 6.477010 3.955222 45 Au 8.898876 15.722700 9.415522 46 Au 9.369288 15.800845 4.346011 47 Au 15.277209 7.914115 9.854872 48 Au 15.546284 7.407428 4.622779 49 Au 10.705899 5.112379 3.792487 50 S 11.005802 3.020618 4.844156 51 Au 10.770051 3.310200 7.161648 52 Au 10.061064 5.217732 10.324937 53 S 10.636289 3.081016 9.496794 54 Au 14.008812 12.775308 4.007049 55 S 15.773305 13.950114 5.044855 56 Au 15.393711 13.902370 7.357797 57 Au 13.625928 12.693563 10.439933 58 S 15.406984 14.040755 9.698902 59 Au 5.618058 11.802400 3.675341 60 S 3.543986 12.406238 4.631153 61 Au 3.793602 12.371349 6.968928 62 Au 5.672076 11.918162 10.237282 63 S 3.610197 12.571138 9.300190 64 Au 9.988853 9.836921 6.922887 65 C 3.465187 8.974183 2.580575 66 C 7.395252 4.814235 2.047934 67 C 5.098806 8.490356 11.534654 68 C 6.890948 3.259134 10.229244 69 C 2.381387 11.315526 9.821695 70 C 3.342467 14.189801 4.239067 71 C 7.379252 9.547539 1.904275 72 C 8.372415 12.857714 12.049303 73 C 5.733086 15.616090 10.525515 74 C 11.364048 15.384905 11.623355 75 C 12.242407 15.924119 2.709421 76 C 6.802141 15.085671 2.405703 77 C 11.272527 12.381221 2.011794 78 C 15.536760 15.719846 4.622568 79 C 14.964906 15.783416 10.058328 80 C 13.125617 10.122790 12.450280 81 C 16.789371 10.694367 11.017891 82 C 13.478225 5.960971 11.874658 83 C 14.349374 4.670929 3.062442 84 C 16.340237 10.115588 2.849131 85 C 12.058780 7.677321 2.062656 86 C 9.531391 2.042214 4.352223 87 C 12.334461 2.651102 10.035938 88 C 10.139390 7.964593 12.341001 89 H 2.826919 8.289249 2.008148 90 H 4.411976 9.134741 2.056663 91 H 2.955370 9.934498 2.724394 92 H 6.627368 4.484727 1.336347 93 H 8.274142 4.159328 1.985722 94 H 7.695778 5.844792 1.832339 95 H 6.190422 8.420633 11.478771 96 H 4.713220 7.787114 12.284081 97 H 4.805604 9.516797 11.792747 98 H 7.624784 2.476825 10.000779 99 H 5.970110 2.809177 10.622549 100 H 7.314580 3.956591 10.959245 101 H 2.285273 11.382858 10.912897 102 H 2.686998 10.303893 9.532359 103 H 1.424933 11.573775 9.349782 104 H 2.409685 14.527529 4.708322 105 H 3.259861 14.282911 3.148650 106 H 4.187934 14.779536 4.611184 107 H 7.049131 8.875771 2.705274 108 H 8.347771 9.206175 1.517548 109 H 6.641571 9.569378 1.091734 110 H 8.444441 13.652701 11.295239 111 H 9.377418 12.596630 12.405911 112 H 7.745780 13.177182 12.891851 113 H 6.167875 14.879397 11.208768 114 H 4.686333 15.354114 10.327760 115 H 5.796299 16.622097 10.959486 116 H 10.872102 16.150834 12.236118 117 H 12.434774 15.347180 11.861627 118 H 10.918793 14.403327 11.809858 119 H 12.079278 16.882765 2.201116 120 H 11.683165 15.133712 2.203260 121 H 13.309827 15.672900 2.708202 122 H 5.781509 14.700200 2.291098 123 H 7.514096 14.324224 2.071102 124 H 6.924124 16.005073 1.818642 125 H 11.686389 13.032477 1.231542 126 H 10.786402 12.971085 2.797076 127 H 10.540109 11.693200 1.571730 128 H 15.634727 15.818527 3.533929 129 H 16.338857 16.285411 5.113410 130 H 14.559568 16.087170 4.955966 131 H 14.015067 16.065690 9.590783 132 H 15.778863 16.412298 9.675985 133 H 14.901093 15.891976 11.148425 134 H 12.461311 9.476015 13.036755 135 H 13.735964 10.722555 13.137002 136 H 13.766403 9.512421 11.799813 137 H 17.138221 11.713579 10.811783 138 H 17.580631 10.118475 11.514243 139 H 15.899344 10.738896 11.653109 140 H 12.759914 5.139246 11.993717 141 H 12.972241 6.913409 12.051332 142 H 14.308458 5.839699 12.582961 143 H 13.792416 3.728565 3.132891 144 H 15.310530 4.504865 2.560197 145 H 13.756983 5.406850 2.510995 146 H 16.546914 11.193126 2.831329 147 H 15.338483 9.926764 2.449008 148 H 17.092262 9.578457 2.256326 149 H 12.712342 7.720411 2.942047 150 H 11.944049 8.686168 1.647590 151 H 12.477646 7.006702 1.301381 152 H 8.601527 2.549104 4.632614 153 H 9.596684 1.068287 4.854132 154 H 9.574267 1.901067 3.264787 155 H 13.065469 3.397937 9.708078 156 H 12.573862 1.672447 9.600913 157 H 12.326970 2.577703 11.130833 158 H 11.114249 8.050785 11.854058 159 H 10.223593 7.402172 13.279818 160 H 9.733147 8.967640 12.526943 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.274E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.103424 Norm of Displacement of Cartesian Coordinates: 0.114785 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 224 -18979.0192606 -0.0000462 0.000569 0.024889 Step 224 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.462122E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.568638E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.248888E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609690Ha -20.4272803Ha 1.49E-02 98.8m 1 Ef -18978.602629Ha -20.4202187Ha 1.16E-02 98.8m 2 Ef -18978.610684Ha -20.4282737Ha 2.57E-03 98.8m 3 Ef -18978.609941Ha -20.4275307Ha 1.24E-03 98.8m 4 Ef -18978.609832Ha -20.4274219Ha 8.60E-04 98.9m 5 Ef -18978.609791Ha -20.4273806Ha 5.96E-04 98.9m 6 Ef -18978.609782Ha -20.4273717Ha 9.14E-05 98.9m 7 Ef -18978.609801Ha -20.4273914Ha 4.05E-05 98.9m 8 Ef -18978.609807Ha -20.4273966Ha 1.98E-05 98.9m 9 Ef -18978.609808Ha -20.4273983Ha 1.14E-05 99.0m 10 Ef -18978.609809Ha -20.4273989Ha 6.32E-06 99.0m 11 Ef -18978.609810Ha -20.4273995Ha 2.58E-06 99.0m 12 Ef -18978.609810Ha -20.4273997Ha 1.25E-06 99.0m 13 Ef -18978.609810Ha -20.4273999Ha 7.60E-07 99.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16871Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.12006Ha -3.267eV 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 16.578787 20.916102 17.339588 0.000179 0.000139 -0.000448 df S 14.490650 21.396557 21.418390 -0.000137 -0.000541 0.000651 df Au 16.877733 20.825358 8.606847 0.000617 0.000201 0.000109 df S 14.364339 21.292571 4.756088 -0.000424 0.000045 -0.000047 df Au 18.231927 24.029500 13.022238 -0.001584 -0.000421 -0.000048 df Au 21.995909 26.351535 16.045155 0.000296 0.000589 0.001062 df Au 13.906669 25.455650 10.208757 -0.000404 0.001921 -0.000384 df Au 14.448543 15.446564 12.600760 0.000215 -0.000000 -0.000422 df Au 10.506673 17.484701 15.594707 -0.004091 -0.003080 0.000196 df Au 15.467411 10.993758 9.889887 -0.003738 -0.002827 -0.000054 df Au 23.376278 22.216188 13.249423 -0.000024 0.000465 -0.000622 df Au 26.869984 19.831302 16.212036 -0.005609 0.001597 -0.000820 df Au 22.314146 26.469660 10.600374 -0.000469 -0.002493 -0.000875 df Au 27.540110 19.572675 10.920782 0.005771 -0.001643 0.000936 df Au 13.483277 20.844174 12.849024 0.000516 0.001486 -0.000849 df S 8.163871 15.259948 18.756136 0.000021 0.000162 0.000016 df S 31.171734 18.059883 8.672901 0.000089 -0.000103 -0.000177 df Au 23.831108 16.481970 13.228324 0.000596 0.002173 -0.000819 df Au 21.632151 19.195254 17.647940 -0.000010 -0.000168 -0.000537 df S 22.806036 21.262082 21.656539 0.000165 0.000178 0.000171 df Au 22.131071 19.482433 8.814974 0.000195 0.000123 -0.000271 df S 23.901172 21.489408 5.075115 -0.000285 -0.000132 0.000266 df Au 23.441661 12.102201 16.318301 0.003031 -0.002129 0.002597 df S 22.105963 30.459207 8.414755 0.000197 0.000149 0.000195 df S 21.168794 29.999189 18.635197 0.000114 0.000859 -0.000403 df Au 19.570115 12.917487 12.937013 -0.001034 -0.000398 -0.001243 df S 26.762511 11.099896 19.230084 0.001204 -0.000341 -0.000868 df Au 24.047145 11.735696 10.863216 -0.004672 0.001920 -0.000466 df S 27.767864 9.867022 9.038791 -0.000082 0.000272 -0.000197 df S 31.069296 18.719411 17.755252 0.000069 -0.000294 0.000056 df Au 15.493938 10.755052 15.204843 0.004166 0.002989 0.000258 df S 12.231404 7.743856 16.342108 -0.000188 0.000073 0.000322 df S 12.659837 8.789354 7.067333 0.000064 -0.000013 -0.000026 df S 13.312543 29.322098 7.893748 -0.000113 -0.000314 0.000156 df Au 17.573444 15.610545 17.263068 0.001900 -0.001716 -0.000508 df S 16.925435 13.429992 21.243184 -0.000954 0.001026 0.000254 df Au 18.385349 15.687101 8.491568 0.000229 -0.000317 -0.000223 df S 19.631729 13.339594 4.717249 0.000084 0.000244 0.000095 df Au 13.633495 25.313617 15.549118 0.000183 -0.001786 0.000048 df Au 10.339260 17.799759 10.237044 0.003934 0.002693 0.000241 df S 7.036492 15.584754 8.019131 -0.000010 -0.000089 -0.000129 df S 12.472044 29.561993 16.846717 -0.000177 0.000297 -0.000053 df Au 10.207612 11.508608 17.545440 -0.000021 -0.000176 -0.000630 df Au 9.894433 12.245258 7.470597 0.000208 0.000133 0.000111 df Au 16.813416 29.708516 17.805240 0.000272 -0.000180 -0.000073 df Au 17.706475 29.858931 8.211206 -0.000302 0.000024 0.000194 df Au 28.867431 14.960457 18.626287 -0.000110 0.000477 -0.000149 df Au 29.373558 13.996500 8.735542 -0.000240 -0.000022 0.000254 df Au 20.234507 9.659000 7.163283 -0.000252 -0.000033 -0.000115 df S 20.798505 5.707469 9.152461 0.000172 0.000174 0.000061 df Au 20.352606 6.258184 13.531864 -0.000063 -0.000093 -0.000128 df Au 19.011308 9.870355 19.511612 0.000088 0.000027 -0.000036 df S 20.097256 5.832631 17.945128 -0.000117 0.000071 0.000125 df Au 26.470453 24.144857 7.574491 0.000035 -0.000039 0.000113 df S 29.805862 26.367694 9.530316 0.000002 0.000062 0.000027 df Au 29.090391 26.276696 13.901623 0.000148 -0.000204 -0.000073 df Au 25.749949 23.987508 19.725991 0.000131 0.000005 -0.000006 df S 29.115195 26.534630 18.325579 -0.000213 0.000077 0.000070 df Au 10.615508 22.306872 6.942590 -0.000132 0.000226 0.000082 df S 6.696117 23.446066 8.749908 0.000136 -0.000253 0.000088 df Au 7.170160 23.372248 13.166016 -0.000118 -0.000112 -0.000192 df Au 10.720604 22.514150 19.340522 0.000700 0.001484 -0.000149 df S 6.823107 23.746393 17.570403 -0.000912 -0.000575 0.000044 df Au 18.873972 18.591158 13.080902 0.000696 -0.001484 0.003374 df C 6.549994 16.961506 4.870754 -0.000170 0.000044 -0.000042 df C 13.980240 9.097143 3.871633 -0.000075 -0.000055 0.000062 df C 9.644094 16.041489 21.799848 -0.000067 0.000006 0.000066 df C 13.023555 6.158093 19.328998 0.000020 -0.000074 -0.000049 df C 4.502406 21.371580 18.553258 0.000363 0.000204 -0.000169 df C 6.319509 26.818178 8.014964 0.000162 0.000117 -0.000065 df C 13.948522 18.050030 3.592136 0.000043 0.000022 0.000166 df C 15.813312 24.300448 22.768143 0.000185 -0.000157 -0.000399 df C 10.833993 29.498612 19.908037 -0.000045 0.000023 0.000028 df C 21.480010 29.069562 21.966513 -0.000145 -0.000087 -0.000128 df C 23.133232 30.083371 5.116625 0.000074 0.000054 0.000200 df C 12.854607 28.509695 4.545056 0.000089 0.000018 0.000057 df C 21.299319 23.387786 3.799230 -0.000082 -0.000028 0.000083 df C 29.357067 29.712152 8.732109 -0.000007 -0.000018 0.000144 df C 28.281657 29.827458 19.008065 0.000006 -0.000016 -0.000027 df C 24.809817 19.125426 23.523190 -0.000069 -0.000311 -0.000075 df C 31.727173 20.212005 20.818543 -0.000079 -0.000031 0.000012 df C 25.466768 11.263884 22.444984 -0.000485 -0.000069 -0.000351 df C 27.117090 8.821191 5.794695 -0.000049 -0.000038 -0.000106 df C 30.866001 19.113113 5.378084 -0.000017 0.000135 0.000135 df C 22.791698 14.507330 3.896492 0.000153 -0.000109 -0.000072 df C 18.011611 3.857898 8.226156 -0.000031 -0.000073 -0.000083 df C 23.303435 5.013990 18.967941 0.000000 -0.000151 -0.000107 df C 19.160304 15.060712 23.320869 -0.000157 -0.000079 -0.000037 df H 5.343498 15.666706 3.789978 -0.000081 0.000088 0.000033 df H 8.338699 17.264313 3.879539 0.000004 -0.000073 -0.000042 df H 5.587046 18.776344 5.142752 0.000185 0.000088 0.000000 df H 12.528813 8.473887 2.527553 0.000021 -0.000005 0.000022 df H 15.640207 7.858120 3.755791 0.000008 0.000031 -0.000008 df H 14.550333 11.043271 3.460757 -0.000001 0.000007 -0.000011 df H 11.706652 15.907974 21.691099 0.000010 0.000007 0.000001 df H 8.915946 14.712542 23.216172 0.000022 0.000032 -0.000001 df H 9.091858 17.981728 22.287308 0.000028 0.000008 -0.000029 df H 14.410284 4.679605 18.897925 0.000003 0.000043 -0.000008 df H 11.283340 5.308813 20.073138 -0.000012 0.000022 0.000044 df H 13.824535 7.476924 20.707476 -0.000018 0.000009 0.000012 df H 4.319361 21.496470 20.615363 -0.000083 -0.000015 0.000046 df H 5.081416 19.460616 18.005490 -0.000020 -0.000047 0.000022 df H 2.695106 21.858225 17.660324 -0.000080 -0.000076 0.000045 df H 4.556838 27.457232 8.901452 -0.000053 -0.000032 -0.000033 df H 6.164347 26.998027 5.954595 -0.000120 -0.000040 0.000006 df H 7.917658 27.930119 8.720978 -0.000051 -0.000050 0.000019 df H 13.324289 16.776809 5.102406 -0.000041 0.000008 -0.000007 df H 15.779411 17.407793 2.860407 0.000012 -0.000000 -0.000042 df H 12.556042 18.093749 2.055324 0.000021 -0.000023 -0.000043 df H 15.944175 25.805991 21.345427 -0.000115 -0.000005 0.000042 df H 17.713974 23.817550 23.445358 -0.000063 -0.000113 0.000159 df H 14.627511 24.903489 24.360079 0.000004 0.000005 0.000070 df H 11.660967 28.105377 21.194549 0.000036 -0.000019 0.000002 df H 8.856263 28.999564 19.537227 0.000010 0.000046 0.000004 df H 10.949105 31.397073 20.735315 0.000028 -0.000006 -0.000055 df H 20.553158 30.516683 23.127349 0.000039 0.000021 0.000015 df H 23.504279 28.998678 22.413097 0.000024 0.000055 0.000067 df H 20.638925 27.214853 22.320585 0.000041 -0.000007 -0.000003 df H 22.833036 31.895478 4.154269 0.000009 -0.000007 -0.000027 df H 22.068846 28.594297 4.161052 -0.000008 -0.000016 -0.000026 df H 25.147753 29.597815 5.113313 -0.000030 -0.000025 0.000004 df H 10.924438 27.785215 4.328168 -0.000025 -0.000027 0.000007 df H 14.197209 27.068090 3.913036 0.000010 0.000009 -0.000028 df H 13.089540 30.246649 3.435749 0.000004 0.000013 -0.000023 df H 22.077366 24.617716 2.321863 0.000004 -0.000032 -0.000066 df H 20.379091 24.504120 5.280968 0.000054 0.000015 -0.000017 df H 19.918816 22.082156 2.970849 0.000071 -0.000015 -0.000035 df H 29.541269 29.898259 6.674738 0.000075 0.000006 -0.000033 df H 30.872636 30.781345 9.659210 0.000080 -0.000020 -0.000059 df H 27.509947 30.405020 9.362125 0.000021 -0.000032 -0.000051 df H 26.489222 30.364739 18.121845 0.000016 -0.000011 -0.000005 df H 29.823112 31.015035 18.290958 0.000017 -0.000016 0.000034 df H 28.158186 30.029799 21.068172 0.000025 -0.000020 0.000013 df H 23.555736 17.902918 24.632447 -0.000003 0.000094 0.000122 df H 25.964639 20.257862 24.820795 -0.000066 0.000037 0.000074 df H 26.020921 17.974539 22.291790 0.000041 0.000145 -0.000001 df H 32.385824 22.138201 20.428974 0.000043 0.000035 0.000032 df H 33.223415 19.124256 21.755655 -0.000001 -0.000013 0.000031 df H 30.046138 20.294462 22.019997 0.000006 -0.000020 0.000026 df H 24.111137 9.709772 22.669207 0.000168 -0.000086 0.000078 df H 24.514211 13.064915 22.783154 0.000167 0.000109 0.000096 df H 27.037053 11.033041 23.781789 0.000053 0.000071 0.000100 df H 26.067593 7.038578 5.928798 0.000035 0.000007 0.000027 df H 28.935276 8.508756 4.848686 -0.000000 -0.000004 0.000014 df H 25.996739 10.208865 4.749595 -0.000000 0.000007 0.000014 df H 31.253877 21.149785 5.342946 0.000041 -0.000027 0.000009 df H 28.972127 18.753418 4.625340 -0.000001 -0.000067 -0.000033 df H 32.285957 18.099962 4.254540 -0.000011 -0.000037 -0.000029 df H 24.025793 14.592110 5.558837 -0.000064 0.000095 0.000028 df H 22.574242 16.412687 3.109415 -0.000023 0.000017 -0.000024 df H 23.583551 13.238477 2.459642 -0.000059 0.000028 -0.000005 df H 16.254909 4.818329 8.753046 0.000009 0.000004 -0.000001 df H 18.133355 2.019967 9.179752 -0.000009 -0.000005 -0.000017 df H 18.092601 3.585705 6.171928 0.000028 0.000012 -0.000003 df H 24.688375 6.423766 18.352138 -0.000017 0.000044 0.000053 df H 23.753801 3.164218 18.145871 -0.000044 -0.000007 0.000005 df H 23.285170 4.874371 21.036992 0.000035 0.000013 0.000030 df H 21.000253 15.225620 22.396308 0.000010 0.000041 -0.000010 df H 19.324337 13.998013 25.094577 -0.000007 -0.000011 0.000037 df H 18.391814 16.955716 23.673613 0.000032 0.000032 -0.000046 df binding energy -20.8368924Ha -567.00093eV -13075.608kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1085140Ha Electrostatic = 5.0266849Ha Exchange-correlation = 7.3485069Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4094924Ha ===================== Total DFT-D energy = -18979.0193024Ha Total Energy Binding E Time Iter Ef -18979.019302Ha -20.8368924Ha 99.1m 15 Df binding energy extrapolated to T=0K -20.8368924 Ha -567.00093 eV Evaluating last optimization step: Predicted energy change = -0.274E-04 Ha Actual energy change = -0.418E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773116 11.068325 9.175715 2 S 7.668122 11.322571 11.334124 3 Au 8.931312 11.020305 4.554547 4 S 7.601281 11.267543 2.516813 5 Au 9.647920 12.715864 6.891072 6 Au 11.639734 13.944632 8.490730 7 Au 7.359092 13.470550 5.402241 8 Au 7.645840 8.173970 6.668035 9 Au 5.559892 9.252505 8.252364 10 Au 8.185001 5.817646 5.233503 11 Au 12.370194 11.756300 7.011293 12 Au 14.218983 10.494273 8.579040 13 Au 11.808138 14.007141 5.609477 14 Au 14.573598 10.357414 5.779029 15 Au 7.135043 11.030262 6.799411 16 S 4.320134 8.075217 9.925320 17 S 16.495371 9.556879 4.589502 18 Au 12.610879 8.721883 7.000127 19 Au 11.447241 10.157691 9.338887 20 S 12.068435 11.251409 11.460147 21 Au 11.711258 10.309659 4.664683 22 S 12.647955 11.371705 2.685635 23 Au 12.404793 6.404209 8.635273 24 S 11.697972 16.118318 4.452897 25 S 11.202043 15.874887 9.861322 26 Au 10.356059 6.835640 6.845972 27 S 14.162111 5.873812 10.176122 28 Au 12.725201 6.210263 5.748566 29 S 14.694121 5.221403 4.783122 30 S 16.441164 9.905886 9.395675 31 Au 8.199039 5.691328 8.046057 32 S 6.472580 4.097872 8.647871 33 S 6.699297 4.651126 3.739872 34 S 7.044694 15.516586 4.177191 35 Au 9.299466 8.260745 9.135222 36 S 8.956555 7.106846 11.241409 37 Au 9.729108 8.301256 4.493544 38 S 10.388664 7.059009 2.496261 39 Au 7.214535 13.395389 8.228239 40 Au 5.471301 9.419227 5.417210 41 S 3.723551 8.247096 4.243542 42 S 6.599922 15.643533 8.914899 43 Au 5.401636 6.090093 9.284647 44 Au 5.235908 6.479912 3.953269 45 Au 8.897276 15.721070 9.422127 46 Au 9.369863 15.800666 4.345183 47 Au 15.275987 7.916733 9.856606 48 Au 15.543818 7.406629 4.622649 49 Au 10.707640 5.111323 3.790646 50 S 11.006095 3.020262 4.843274 51 Au 10.770135 3.311688 7.160754 52 Au 10.060351 5.223167 10.325101 53 S 10.635010 3.086495 9.496153 54 Au 14.007561 12.776908 4.008248 55 S 15.772583 13.953183 5.043226 56 Au 15.393972 13.905029 7.356422 57 Au 13.626286 12.693642 10.438545 58 S 15.407098 14.041522 9.697479 59 Au 5.617485 11.804288 3.673860 60 S 3.543432 12.407124 4.630252 61 Au 3.794285 12.368061 6.967156 62 Au 5.673099 11.913975 10.234563 63 S 3.610633 12.566050 9.297857 64 Au 9.987676 9.838017 6.922115 65 C 3.466107 8.975643 2.577492 66 C 7.398024 4.814001 2.048780 67 C 5.103435 8.488791 11.535983 68 C 6.891768 3.258722 10.228465 69 C 2.382571 11.309353 9.817962 70 C 3.344140 14.191569 4.241336 71 C 7.381240 9.551664 1.900877 72 C 8.368045 12.859243 12.048382 73 C 5.733102 15.609993 10.534879 74 C 11.366732 15.382950 11.624178 75 C 12.241579 15.919434 2.707602 76 C 6.802365 15.086681 2.405140 77 C 11.271114 12.376283 2.010466 78 C 15.535091 15.722994 4.620833 79 C 14.966008 15.784011 10.058635 80 C 13.128789 10.120740 12.447936 81 C 16.789297 10.695733 11.016698 82 C 13.476433 5.960591 11.877374 83 C 14.349746 4.667973 3.066421 84 C 16.333584 10.114224 2.845960 85 C 12.060847 7.676949 2.061935 86 C 9.531334 2.041512 4.353095 87 C 12.331647 2.653289 10.037402 88 C 10.139196 7.969785 12.340873 89 H 2.827657 8.290464 2.005570 90 H 4.412650 9.135881 2.052963 91 H 2.956537 9.936014 2.721427 92 H 6.629962 4.484188 1.337524 93 H 8.276441 4.158338 1.987479 94 H 7.699705 5.843847 1.831354 95 H 6.194894 8.418137 11.478435 96 H 4.718115 7.785542 12.285469 97 H 4.811204 9.515521 11.793936 98 H 7.625594 2.476340 10.000351 99 H 5.970886 2.809303 10.622247 100 H 7.315629 3.956618 10.957924 101 H 2.285708 11.375442 10.909180 102 H 2.688969 10.298114 9.528095 103 H 1.426189 11.566874 9.345441 104 H 2.411375 14.529742 4.710445 105 H 3.262032 14.286741 3.151036 106 H 4.189844 14.779983 4.614943 107 H 7.050910 8.877905 2.700077 108 H 8.350104 9.211807 1.513662 109 H 6.644371 9.574800 1.087631 110 H 8.437294 13.655943 11.295514 111 H 9.373831 12.603705 12.406749 112 H 7.740546 13.178359 12.890799 113 H 6.170718 14.872725 11.215673 114 H 4.686532 15.345908 10.338655 115 H 5.794017 16.614615 10.972656 116 H 10.876263 16.148733 12.238466 117 H 12.437929 15.345439 11.860500 118 H 10.921649 14.401480 11.811545 119 H 12.082723 16.878360 2.198345 120 H 11.678330 15.131450 2.201934 121 H 13.307618 15.662489 2.705849 122 H 5.780964 14.703303 2.290368 123 H 7.512840 14.323816 2.070690 124 H 6.926686 16.005837 1.818120 125 H 11.682839 13.027134 1.228677 126 H 10.784151 12.967022 2.794568 127 H 10.540583 11.685374 1.572106 128 H 15.632567 15.821477 3.532119 129 H 16.337095 16.288786 5.111434 130 H 14.557637 16.089644 4.954223 131 H 14.017492 16.068328 9.589667 132 H 15.781711 16.412450 9.679158 133 H 14.900671 15.891086 11.148797 134 H 12.465159 9.473816 13.034930 135 H 13.739895 10.719999 13.134599 136 H 13.769679 9.511717 11.796307 137 H 17.137840 11.715032 10.810548 138 H 17.581074 10.120120 11.512597 139 H 15.899731 10.739367 11.652481 140 H 12.759064 5.138190 11.996028 141 H 12.972362 6.913655 12.056326 142 H 14.307392 5.838434 12.584781 143 H 13.794376 3.724655 3.137385 144 H 15.311889 4.502640 2.565814 145 H 13.756882 5.402299 2.513377 146 H 16.538840 11.191984 2.827365 147 H 15.331389 9.923881 2.447625 148 H 17.084993 9.578088 2.251406 149 H 12.713902 7.721812 2.941610 150 H 11.945774 8.685220 1.645432 151 H 12.479878 7.005500 1.301586 152 H 8.601727 2.549750 4.631912 153 H 9.595758 1.068920 4.857716 154 H 9.574192 1.897474 3.266044 155 H 13.064525 3.399311 9.711533 156 H 12.569970 1.674432 9.602381 157 H 12.321981 2.579406 11.132297 158 H 11.112855 8.057051 11.851616 159 H 10.225999 7.407430 13.279478 160 H 9.732529 8.972578 12.527536 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.244E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.095493 Norm of Displacement of Cartesian Coordinates: 0.117843 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 225 -18979.0193024 -0.0000418 0.000477 0.025797 Step 225 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.418157E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.477439E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.257973E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609720Ha -20.4273101Ha 1.49E-02 99.2m 1 Ef -18978.602652Ha -20.4202418Ha 1.16E-02 99.2m 2 Ef -18978.610711Ha -20.4283010Ha 2.57E-03 99.3m 3 Ef -18978.609966Ha -20.4275561Ha 1.24E-03 99.3m 4 Ef -18978.609857Ha -20.4274469Ha 8.61E-04 99.3m 5 Ef -18978.609815Ha -20.4274050Ha 5.95E-04 99.3m 6 Ef -18978.609806Ha -20.4273960Ha 9.14E-05 99.3m 7 Ef -18978.609826Ha -20.4274158Ha 4.00E-05 99.4m 8 Ef -18978.609831Ha -20.4274206Ha 1.92E-05 99.4m 9 Ef -18978.609832Ha -20.4274221Ha 1.11E-05 99.4m 10 Ef -18978.609833Ha -20.4274228Ha 6.49E-06 99.4m 11 Ef -18978.609834Ha -20.4274236Ha 2.55E-06 99.4m 12 Ef -18978.609834Ha -20.4274240Ha 1.16E-06 99.5m 13 Ef -18978.609834Ha -20.4274242Ha 7.06E-07 99.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16868Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.12004Ha -3.267eV 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 16.577273 20.918177 17.342839 0.000004 0.000130 -0.000257 df S 14.491194 21.397450 21.420766 0.000013 -0.000204 0.000793 df Au 16.875182 20.825222 8.609840 0.000584 0.000202 0.000263 df S 14.367682 21.296084 4.755803 -0.000449 0.000001 -0.000032 df Au 18.230337 24.029768 13.023063 -0.001459 -0.000484 -0.000163 df Au 21.994227 26.353499 16.045808 0.000289 0.000708 0.001150 df Au 13.905425 25.458750 10.210458 -0.000398 0.001901 -0.000389 df Au 14.446465 15.452034 12.599957 0.000159 0.000208 -0.000427 df Au 10.504030 17.483860 15.594267 -0.004104 -0.003085 0.000084 df Au 15.470507 10.998400 9.888718 -0.003729 -0.002850 -0.000160 df Au 23.375703 22.217632 13.249442 -0.000001 0.000499 -0.000597 df Au 26.869865 19.833691 16.211667 -0.005600 0.001611 -0.000688 df Au 22.310287 26.468892 10.600705 -0.000527 -0.002620 -0.000759 df Au 27.538364 19.571991 10.919299 0.005716 -0.001662 0.000902 df Au 13.481806 20.847992 12.851630 0.000581 0.001355 -0.000936 df S 8.168894 15.256989 18.761964 -0.000027 0.000147 0.000009 df S 31.167224 18.057706 8.666320 0.000142 -0.000103 -0.000254 df Au 23.830348 16.483269 13.229266 0.000624 0.002236 -0.000757 df Au 21.632834 19.197523 17.645135 0.000196 -0.000107 -0.000643 df S 22.809116 21.261078 21.656986 0.000201 0.000236 0.000295 df Au 22.130491 19.481484 8.814628 0.000204 0.000069 -0.000328 df S 23.903549 21.488384 5.076009 -0.000194 -0.000150 0.000268 df Au 23.439230 12.107821 16.322598 0.003139 -0.002145 0.002612 df S 22.107737 30.457803 8.411043 0.000094 0.000166 0.000125 df S 21.166631 29.997570 18.637531 0.000014 0.000758 -0.000430 df Au 19.566882 12.923878 12.941072 -0.001064 -0.000395 -0.001215 df S 26.757484 11.105657 19.235323 0.001085 -0.000180 -0.000879 df Au 24.039784 11.731291 10.867566 -0.004771 0.001831 -0.000499 df S 27.764147 9.865417 9.046945 -0.000055 0.000263 -0.000128 df S 31.067899 18.721079 17.753591 -0.000009 -0.000298 0.000044 df Au 15.491599 10.757386 15.204916 0.004207 0.002950 0.000301 df S 12.231312 7.741982 16.339454 -0.000262 0.000124 0.000334 df S 12.661770 8.795621 7.067020 0.000048 0.000070 0.000009 df S 13.315598 29.324490 7.891820 -0.000082 -0.000259 0.000120 df Au 17.564964 15.613120 17.265481 0.001762 -0.001810 -0.000495 df S 16.923365 13.433790 21.248494 -0.001041 0.001019 0.000300 df Au 18.384330 15.687675 8.489300 0.000226 -0.000337 -0.000307 df S 19.634639 13.338571 4.718273 0.000011 0.000262 0.000135 df Au 13.630152 25.318815 15.552953 0.000034 -0.001779 0.000275 df Au 10.338824 17.805559 10.236530 0.004010 0.002709 0.000278 df S 7.038419 15.588747 8.015411 0.000051 -0.000163 -0.000265 df S 12.467478 29.564311 16.862485 -0.000261 0.000410 0.000006 df Au 10.211140 11.506452 17.546586 0.000088 -0.000272 -0.000625 df Au 9.896499 12.250974 7.468053 0.000169 0.000175 0.000124 df Au 16.810855 29.707442 17.815645 0.000382 -0.000205 -0.000020 df Au 17.709593 29.859939 8.207685 -0.000134 0.000054 0.000160 df Au 28.864208 14.964574 18.629381 -0.000100 0.000489 -0.000212 df Au 29.369264 13.994323 8.735821 -0.000239 -0.000046 0.000214 df Au 20.237064 9.656671 7.162593 -0.000152 -0.000069 -0.000066 df S 20.798469 5.705178 9.150984 0.000156 0.000239 -0.000014 df Au 20.353441 6.259373 13.530404 -0.000132 -0.000124 -0.000107 df Au 19.009262 9.875960 19.512370 0.000096 0.000038 -0.000033 df S 20.097272 5.839461 17.943697 -0.000027 0.000091 0.000112 df Au 26.469276 24.147762 7.575026 0.000029 -0.000015 0.000164 df S 29.804409 26.374369 9.526173 0.000005 0.000039 -0.000025 df Au 29.089938 26.281396 13.897865 0.000126 -0.000198 -0.000009 df Au 25.749125 23.987701 19.722075 0.000064 -0.000080 -0.000078 df S 29.115047 26.535267 18.321610 -0.000155 0.000095 0.000052 df Au 10.616867 22.309694 6.938893 -0.000106 0.000238 0.000079 df S 6.697017 23.448792 8.745957 0.000099 -0.000202 0.000206 df Au 7.173095 23.364915 13.160770 -0.000071 -0.000134 -0.000147 df Au 10.723252 22.503181 19.331782 0.000777 0.001539 -0.000373 df S 6.825325 23.733483 17.564177 -0.000786 -0.000635 -0.000024 df Au 18.871581 18.593092 13.080394 0.000613 -0.001435 0.003211 df C 6.550527 16.964028 4.867162 -0.000186 0.000072 0.000039 df C 13.983001 9.101276 3.871595 -0.000099 -0.000064 0.000105 df C 9.653733 16.036470 21.804729 -0.000006 0.000042 0.000239 df C 13.022816 6.156367 19.326614 -0.000002 -0.000059 -0.000030 df C 4.502485 21.359713 18.545587 0.000248 0.000178 -0.000070 df C 6.324558 26.822570 8.018161 0.000172 0.000010 -0.000034 df C 13.953912 18.056039 3.584536 0.000037 0.000000 0.000130 df C 15.799783 24.306570 22.764480 0.000033 -0.000879 -0.000691 df C 10.834146 29.485245 19.924974 0.000082 -0.000063 -0.000180 df C 21.485012 29.068415 21.967936 -0.000081 -0.000117 -0.000228 df C 23.131424 30.077343 5.112641 0.000010 0.000047 0.000299 df C 12.854711 28.512093 4.543369 0.000042 -0.000002 0.000001 df C 21.299384 23.382551 3.798072 -0.000142 -0.000125 0.000018 df C 29.353011 29.718799 8.727930 0.000064 0.000084 0.000100 df C 28.284454 29.828489 19.005630 -0.000057 -0.000056 -0.000026 df C 24.816696 19.121056 23.515496 -0.000168 -0.000368 -0.000109 df C 31.727453 20.216795 20.815026 -0.000154 0.000037 0.000052 df C 25.465112 11.263227 22.452068 -0.000580 -0.000209 -0.000264 df C 27.118408 8.815064 5.802964 -0.000041 0.000022 -0.000157 df C 30.854200 19.109269 5.372107 -0.000030 0.000111 0.000228 df C 22.795809 14.506138 3.901579 0.000147 -0.000141 -0.000065 df C 18.009591 3.857094 8.228347 0.000023 -0.000071 -0.000062 df C 23.301066 5.018252 18.971257 -0.000014 -0.000217 -0.000143 df C 19.163145 15.063975 23.321935 -0.000084 -0.000090 0.000007 df H 5.346265 15.666625 3.786944 -0.000068 0.000066 0.000038 df H 8.338944 17.268486 3.875845 0.000014 -0.000099 -0.000049 df H 5.584588 18.777357 5.138297 0.000168 0.000064 0.000003 df H 12.531654 8.478907 2.526927 0.000017 0.000008 -0.000003 df H 15.642128 7.860984 3.756672 0.000021 0.000037 -0.000006 df H 14.555097 11.046668 3.459935 0.000014 0.000006 -0.000023 df H 11.715931 15.900429 21.693068 -0.000001 -0.000003 -0.000018 df H 8.925201 14.706614 23.219957 -0.000002 0.000002 -0.000045 df H 9.103815 17.976958 22.293734 0.000038 0.000020 -0.000038 df H 14.409176 4.677296 18.896321 0.000002 0.000045 0.000001 df H 11.281921 5.308017 20.070100 -0.000017 0.000038 0.000015 df H 13.823968 7.475201 20.704985 -0.000012 0.000011 0.000008 df H 4.319577 21.483441 20.607672 -0.000042 -0.000036 0.000033 df H 5.080301 19.448771 17.996736 -0.000027 -0.000029 0.000017 df H 2.696545 21.848770 17.651326 -0.000045 -0.000073 -0.000015 df H 4.561945 27.462271 8.904430 -0.000056 0.000001 -0.000027 df H 6.171496 27.007082 5.957990 -0.000103 -0.000034 -0.000010 df H 7.923164 27.931902 8.727326 -0.000055 -0.000021 0.000013 df H 13.329192 16.779070 5.091395 -0.000028 0.000013 -0.000006 df H 15.785572 17.416344 2.852583 -0.000001 0.000013 -0.000058 df H 12.562928 18.102737 2.046538 0.000054 -0.000013 -0.000046 df H 15.925062 25.812894 21.341369 -0.000134 0.000155 0.000080 df H 17.702718 23.837843 23.444981 -0.000067 0.000022 0.000158 df H 14.610795 24.909617 24.354473 -0.000036 0.000133 0.000070 df H 11.666164 28.090247 21.206160 0.000018 0.000033 0.000031 df H 8.857121 28.981583 19.555840 -0.000021 0.000020 0.000034 df H 10.943815 31.380409 20.761112 0.000029 0.000015 0.000041 df H 20.561383 30.516154 23.130800 0.000029 0.000032 0.000049 df H 23.510154 28.996564 22.410236 0.000026 0.000074 0.000081 df H 20.643006 27.214558 22.324256 0.000009 0.000021 0.000001 df H 22.837775 31.890741 4.150501 0.000014 0.000008 -0.000033 df H 22.059604 28.593122 4.157695 -0.000002 -0.000020 -0.000030 df H 25.143663 29.582347 5.106979 -0.000023 -0.000038 -0.000020 df H 10.922792 27.792303 4.327238 -0.000013 -0.000025 0.000013 df H 14.193768 27.067332 3.911246 0.000003 0.000010 -0.000027 df H 13.093908 30.248516 3.434108 0.000022 0.000018 -0.000005 df H 22.075030 24.612001 2.318991 -0.000022 0.000016 -0.000047 df H 20.379237 24.500494 5.278715 0.000077 0.000059 -0.000015 df H 19.919748 22.074543 2.972411 0.000094 0.000003 -0.000013 df H 29.536250 29.904697 6.670518 0.000044 -0.000016 -0.000026 df H 30.867780 30.788684 9.655302 0.000053 -0.000048 -0.000038 df H 27.505328 30.409956 9.358263 0.000016 -0.000037 -0.000054 df H 26.494497 30.369461 18.116674 0.000041 0.000004 -0.000028 df H 29.829270 31.014249 18.292439 0.000056 -0.000005 0.000044 df H 28.158358 30.029698 21.065681 0.000046 -0.000001 0.000008 df H 23.564634 17.897104 24.625301 -0.000007 0.000101 0.000095 df H 25.975315 20.250765 24.812258 -0.000003 0.000035 0.000060 df H 26.025598 17.971980 22.280032 0.000104 0.000160 0.000010 df H 32.385035 22.142740 20.422928 0.000058 0.000002 0.000014 df H 33.225129 19.130439 21.751452 -0.000006 -0.000017 0.000021 df H 30.047646 20.298928 22.017964 0.000045 -0.000048 0.000005 df H 24.109353 9.709191 22.674603 0.000226 -0.000099 0.000079 df H 24.515306 13.064894 22.794539 0.000241 0.000152 0.000075 df H 27.037009 11.029049 23.786200 0.000023 0.000089 0.000079 df H 26.070857 7.031181 5.937242 0.000027 -0.000022 0.000013 df H 28.938309 8.503504 4.859918 0.000006 -0.000015 0.000017 df H 25.997904 10.200355 4.754897 -0.000002 0.000001 0.000022 df H 31.239164 21.146449 5.335233 0.000033 -0.000031 -0.000005 df H 28.959483 18.747106 4.622778 0.000004 -0.000060 -0.000036 df H 32.273379 18.097869 4.246003 -0.000010 -0.000026 -0.000040 df H 24.027435 14.592277 5.565727 -0.000060 0.000113 0.000032 df H 22.579471 16.411025 3.112967 -0.000014 0.000024 -0.000020 df H 23.590192 13.236582 2.466810 -0.000061 0.000037 0.000006 df H 16.253993 4.820519 8.753449 0.000002 0.000003 -0.000019 df H 18.129402 2.021082 9.185896 -0.000002 -0.000001 0.000007 df H 18.089345 3.580508 6.174633 0.000008 0.000006 -0.000008 df H 24.688366 6.427488 18.359147 0.000013 0.000077 0.000065 df H 23.751746 3.168543 18.149381 -0.000046 0.000006 0.000021 df H 23.277666 4.877590 21.040200 -0.000000 0.000020 0.000033 df H 21.000929 15.229377 22.393114 0.000022 0.000047 -0.000006 df H 19.331029 13.999988 25.094407 -0.000021 -0.000007 0.000007 df H 18.395276 16.958729 23.677631 0.000016 0.000043 -0.000030 df binding energy -20.8369298Ha -567.00195eV -13075.632kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1182661Ha Electrostatic = 5.0357240Ha Exchange-correlation = 7.3491957Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4095056Ha ===================== Total DFT-D energy = -18979.0193398Ha Total Energy Binding E Time Iter Ef -18979.019340Ha -20.8369298Ha 99.6m 15 Df binding energy extrapolated to T=0K -20.8369298 Ha -567.00195 eV Evaluating last optimization step: Predicted energy change = -0.244E-04 Ha Actual energy change = -0.374E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.772315 11.069422 9.177435 2 S 7.668410 11.323043 11.335381 3 Au 8.929962 11.020233 4.556131 4 S 7.603050 11.269402 2.516663 5 Au 9.647079 12.716005 6.891508 6 Au 11.638844 13.945671 8.491076 7 Au 7.358434 13.472190 5.403142 8 Au 7.644740 8.176864 6.667610 9 Au 5.558493 9.252060 8.252131 10 Au 8.186640 5.820103 5.232884 11 Au 12.369890 11.757065 7.011303 12 Au 14.218920 10.495538 8.578845 13 Au 11.806096 14.006734 5.609652 14 Au 14.572675 10.357052 5.778244 15 Au 7.134264 11.032282 6.800790 16 S 4.322792 8.073651 9.928404 17 S 16.492985 9.555727 4.586019 18 Au 12.610477 8.722571 7.000626 19 Au 11.447603 10.158892 9.337403 20 S 12.070064 11.250878 11.460383 21 Au 11.710952 10.309158 4.664500 22 S 12.649213 11.371163 2.686108 23 Au 12.403506 6.407183 8.637547 24 S 11.698911 16.117575 4.450932 25 S 11.200899 15.874031 9.862556 26 Au 10.354348 6.839022 6.848121 27 S 14.159451 5.876860 10.178895 28 Au 12.721306 6.207932 5.750868 29 S 14.692154 5.220554 4.787437 30 S 16.440424 9.906768 9.394796 31 Au 8.197801 5.692564 8.046095 32 S 6.472532 4.096880 8.646467 33 S 6.700320 4.654442 3.739706 34 S 7.046311 15.517852 4.176171 35 Au 9.294979 8.262107 9.136499 36 S 8.955459 7.108855 11.244219 37 Au 9.728568 8.301560 4.492344 38 S 10.390203 7.058468 2.496802 39 Au 7.212766 13.398140 8.230268 40 Au 5.471070 9.422296 5.416938 41 S 3.724571 8.249210 4.241573 42 S 6.597505 15.644760 8.923243 43 Au 5.403503 6.088952 9.285254 44 Au 5.237002 6.482936 3.951923 45 Au 8.895921 15.720501 9.427633 46 Au 9.371513 15.801199 4.343320 47 Au 15.274281 7.918911 9.858244 48 Au 15.541545 7.405477 4.622797 49 Au 10.708993 5.110090 3.790281 50 S 11.006076 3.019050 4.842492 51 Au 10.770577 3.312318 7.159982 52 Au 10.059268 5.226133 10.325502 53 S 10.635018 3.090110 9.495395 54 Au 14.006937 12.778445 4.008531 55 S 15.771814 13.956715 5.041034 56 Au 15.393733 13.907516 7.354433 57 Au 13.625850 12.693745 10.436473 58 S 15.407019 14.041859 9.695378 59 Au 5.618204 11.805782 3.671904 60 S 3.543909 12.408566 4.628161 61 Au 3.795838 12.364181 6.964380 62 Au 5.674501 11.908170 10.229938 63 S 3.611806 12.559218 9.294562 64 Au 9.986411 9.839041 6.921847 65 C 3.466389 8.976977 2.575591 66 C 7.399486 4.816188 2.048760 67 C 5.108535 8.486134 11.538566 68 C 6.891377 3.257809 10.227204 69 C 2.382612 11.303074 9.813902 70 C 3.346812 14.193893 4.243028 71 C 7.384092 9.554844 1.896855 72 C 8.360885 12.862483 12.046444 73 C 5.733183 15.602920 10.543842 74 C 11.369379 15.382343 11.624931 75 C 12.240623 15.916244 2.705493 76 C 6.802420 15.087950 2.404247 77 C 11.271149 12.373513 2.009853 78 C 15.532945 15.726511 4.618622 79 C 14.967489 15.784556 10.057346 80 C 13.132430 10.118427 12.443865 81 C 16.789445 10.698267 11.014837 82 C 13.475557 5.960243 11.881123 83 C 14.350444 4.664731 3.070796 84 C 16.327339 10.112190 2.842797 85 C 12.063022 7.676318 2.064627 86 C 9.530265 2.041086 4.354254 87 C 12.330393 2.655545 10.039157 88 C 10.140699 7.971512 12.341437 89 H 2.829122 8.290421 2.003964 90 H 4.412779 9.138089 2.051009 91 H 2.955236 9.936550 2.719070 92 H 6.631466 4.486844 1.337192 93 H 8.277458 4.159853 1.987945 94 H 7.702226 5.845645 1.830919 95 H 6.199804 8.414145 11.479477 96 H 4.723013 7.782405 12.287472 97 H 4.817531 9.512996 11.797336 98 H 7.625008 2.475119 9.999502 99 H 5.970135 2.808882 10.620639 100 H 7.315329 3.955706 10.956606 101 H 2.285822 11.368548 10.905111 102 H 2.688379 10.291847 9.523462 103 H 1.426950 11.561871 9.340680 104 H 2.414077 14.532408 4.712022 105 H 3.265815 14.291532 3.152832 106 H 4.192758 14.780926 4.618302 107 H 7.053504 8.879102 2.694250 108 H 8.353365 9.216333 1.509522 109 H 6.648015 9.579556 1.082981 110 H 8.427180 13.659595 11.293366 111 H 9.367875 12.614443 12.406550 112 H 7.731700 13.181602 12.887832 113 H 6.173468 14.864719 11.221817 114 H 4.686987 15.336393 10.348505 115 H 5.791217 16.605798 10.986308 116 H 10.880616 16.148453 12.240292 117 H 12.441038 15.344321 11.858986 118 H 10.923809 14.401324 11.813487 119 H 12.085230 16.875853 2.196351 120 H 11.673440 15.130829 2.200157 121 H 13.305453 15.654304 2.702497 122 H 5.780093 14.707054 2.289876 123 H 7.511018 14.323415 2.069743 124 H 6.928998 16.006825 1.817252 125 H 11.681603 13.024110 1.227157 126 H 10.784228 12.965103 2.793376 127 H 10.541077 11.681345 1.572932 128 H 15.629910 15.824884 3.529886 129 H 16.334526 16.292670 5.109366 130 H 14.555193 16.092256 4.952180 131 H 14.020284 16.070827 9.586931 132 H 15.784970 16.412034 9.679942 133 H 14.900761 15.891032 11.147478 134 H 12.469867 9.470740 13.031148 135 H 13.745545 10.716243 13.130081 136 H 13.772154 9.510362 11.790085 137 H 17.137423 11.717433 10.807348 138 H 17.581981 10.123392 11.510373 139 H 15.900529 10.741730 11.651405 140 H 12.758120 5.137883 11.998883 141 H 12.972941 6.913644 12.062351 142 H 14.307369 5.836321 12.587115 143 H 13.796103 3.720741 3.141853 144 H 15.313494 4.499860 2.571758 145 H 13.757498 5.397795 2.516183 146 H 16.531053 11.190219 2.823284 147 H 15.324699 9.920541 2.446269 148 H 17.078337 9.576980 2.246888 149 H 12.714771 7.721900 2.945256 150 H 11.948542 8.684341 1.647311 151 H 12.483392 7.004497 1.305380 152 H 8.601242 2.550909 4.632126 153 H 9.593667 1.069510 4.860967 154 H 9.572469 1.894723 3.267475 155 H 13.064520 3.401280 9.715242 156 H 12.568883 1.676721 9.604239 157 H 12.318011 2.581110 11.133994 158 H 11.113213 8.059039 11.849925 159 H 10.229540 7.408475 13.279388 160 H 9.734361 8.974173 12.529663 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.231E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.098083 Norm of Displacement of Cartesian Coordinates: 0.120153 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 226 -18979.0193398 -0.0000374 0.000333 0.022310 Step 226 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.373992E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.332922E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.223100E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609757Ha -20.4273469Ha 1.49E-02 99.6m 1 Ef -18978.602674Ha -20.4202643Ha 1.16E-02 99.7m 2 Ef -18978.610735Ha -20.4283251Ha 2.57E-03 99.7m 3 Ef -18978.609990Ha -20.4275801Ha 1.24E-03 99.7m 4 Ef -18978.609881Ha -20.4274708Ha 8.62E-04 99.7m 5 Ef -18978.609839Ha -20.4274287Ha 5.96E-04 99.7m 6 Ef -18978.609829Ha -20.4274193Ha 9.14E-05 99.8m 7 Ef -18978.609849Ha -20.4274393Ha 3.97E-05 99.8m 8 Ef -18978.609854Ha -20.4274438Ha 1.89E-05 99.8m 9 Ef -18978.609855Ha -20.4274452Ha 1.10E-05 99.8m 10 Ef -18978.609856Ha -20.4274460Ha 6.59E-06 99.8m 11 Ef -18978.609857Ha -20.4274470Ha 2.50E-06 99.9m 12 Ef -18978.609857Ha -20.4274474Ha 1.08E-06 99.9m 13 Ef -18978.609858Ha -20.4274476Ha 6.59E-07 99.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16866Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12003Ha -3.266eV 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 16.576919 20.921078 17.345283 -0.000131 0.000114 -0.000066 df S 14.493112 21.396336 21.422521 0.000038 -0.000094 0.000738 df Au 16.873429 20.823911 8.611926 0.000557 0.000170 0.000367 df S 14.372869 21.297983 4.754741 -0.000439 -0.000043 0.000002 df Au 18.229434 24.030058 13.023367 -0.001392 -0.000533 -0.000259 df Au 21.993111 26.356096 16.045837 0.000279 0.000873 0.001261 df Au 13.904983 25.461306 10.212967 -0.000377 0.001812 -0.000273 df Au 14.443974 15.457023 12.599151 0.000103 0.000388 -0.000424 df Au 10.501775 17.483291 15.594039 -0.004104 -0.003070 -0.000053 df Au 15.471283 11.002603 9.886691 -0.003737 -0.002876 -0.000273 df Au 23.375761 22.218954 13.248911 0.000057 0.000495 -0.000580 df Au 26.869423 19.835902 16.210808 -0.005618 0.001636 -0.000582 df Au 22.307636 26.468649 10.600716 -0.000577 -0.002715 -0.000623 df Au 27.536962 19.570883 10.917233 0.005681 -0.001684 0.000871 df Au 13.480475 20.851633 12.853799 0.000641 0.001272 -0.001001 df S 8.174431 15.253734 18.768304 -0.000036 0.000121 0.000060 df S 31.163127 18.055088 8.659690 0.000189 -0.000082 -0.000279 df Au 23.829763 16.484192 13.230126 0.000650 0.002258 -0.000692 df Au 21.632943 19.199578 17.642892 0.000345 -0.000042 -0.000687 df S 22.810215 21.260213 21.657037 0.000164 0.000253 0.000384 df Au 22.130070 19.480400 8.814054 0.000183 -0.000011 -0.000335 df S 23.906752 21.487595 5.075730 -0.000062 -0.000138 0.000212 df Au 23.436705 12.113620 16.327190 0.003273 -0.002155 0.002621 df S 22.110140 30.456833 8.406757 -0.000036 0.000170 0.000131 df S 21.164680 29.996349 18.638736 -0.000043 0.000621 -0.000474 df Au 19.563625 12.930180 12.945066 -0.001073 -0.000345 -0.001177 df S 26.751962 11.111684 19.241172 0.000939 -0.000040 -0.000915 df Au 24.033009 11.726934 10.872514 -0.004883 0.001781 -0.000521 df S 27.761252 9.862656 9.056392 -0.000018 0.000193 -0.000108 df S 31.066705 18.722774 17.750831 -0.000055 -0.000242 0.000069 df Au 15.488686 10.759612 15.204098 0.004205 0.002900 0.000339 df S 12.231229 7.739796 16.334943 -0.000256 0.000137 0.000307 df S 12.661194 8.801579 7.065233 -0.000013 0.000133 0.000042 df S 13.319657 29.327327 7.890763 -0.000032 -0.000171 0.000054 df Au 17.556993 15.615945 17.267620 0.001642 -0.001856 -0.000519 df S 16.921222 13.436517 21.253114 -0.001106 0.001004 0.000358 df Au 18.383143 15.687679 8.487797 0.000224 -0.000314 -0.000346 df S 19.637943 13.335983 4.720271 -0.000084 0.000260 0.000128 df Au 13.627945 25.323729 15.556108 -0.000086 -0.001747 0.000423 df Au 10.337063 17.811251 10.236686 0.004057 0.002718 0.000300 df S 7.038293 15.592596 8.013537 0.000082 -0.000239 -0.000375 df S 12.463250 29.565730 16.876448 -0.000269 0.000464 0.000064 df Au 10.213148 11.503518 17.547785 0.000104 -0.000294 -0.000580 df Au 9.895646 12.255743 7.466663 0.000116 0.000201 0.000128 df Au 16.808247 29.707552 17.823229 0.000426 -0.000203 -0.000055 df Au 17.713631 29.862077 8.203039 0.000061 0.000102 0.000095 df Au 28.860757 14.968219 18.631919 -0.000150 0.000398 -0.000270 df Au 29.365498 13.991547 8.736451 -0.000232 -0.000037 0.000170 df Au 20.239425 9.653084 7.163739 -0.000035 -0.000098 -0.000001 df S 20.797485 5.700714 9.150219 0.000134 0.000238 -0.000081 df Au 20.353781 6.259669 13.529507 -0.000202 -0.000122 -0.000066 df Au 19.005033 9.878888 19.513459 0.000066 0.000023 -0.000006 df S 20.097710 5.844425 17.942528 0.000094 0.000080 0.000051 df Au 26.469596 24.149972 7.574063 0.000015 0.000012 0.000174 df S 29.802619 26.381111 9.522559 0.000007 0.000024 -0.000071 df Au 29.088255 26.285372 13.894475 0.000088 -0.000181 0.000061 df Au 25.747329 23.987587 19.718341 -0.000000 -0.000182 -0.000131 df S 29.114601 26.535155 18.317967 -0.000077 0.000114 0.000021 df Au 10.620390 22.311880 6.934461 -0.000035 0.000201 0.000055 df S 6.699815 23.452109 8.741031 0.000055 -0.000098 0.000252 df Au 7.177636 23.357337 13.155313 -0.000021 -0.000132 -0.000072 df Au 10.727645 22.490147 19.323267 0.000834 0.001595 -0.000575 df S 6.830379 23.718747 17.558344 -0.000544 -0.000729 -0.000037 df Au 18.869544 18.594715 13.079747 0.000537 -0.001406 0.003059 df C 6.550747 16.965882 4.864861 -0.000124 0.000088 0.000120 df C 13.983038 9.108099 3.870006 -0.000082 -0.000054 0.000108 df C 9.664757 16.030547 21.809303 0.000060 0.000069 0.000305 df C 13.021905 6.152729 19.321587 -0.000025 -0.000007 0.000010 df C 4.502766 21.348614 18.539610 0.000030 0.000077 0.000061 df C 6.329840 26.827426 8.021200 0.000081 -0.000088 0.000004 df C 13.959911 18.060050 3.577455 0.000030 -0.000002 0.000036 df C 15.786524 24.312082 22.763474 -0.000150 -0.001219 -0.000676 df C 10.832560 29.471957 19.939342 0.000168 -0.000107 -0.000300 df C 21.488779 29.068404 21.968878 0.000014 -0.000082 -0.000217 df C 23.129224 30.074268 5.106931 -0.000078 0.000025 0.000269 df C 12.853581 28.515609 4.542771 -0.000021 -0.000016 -0.000056 df C 21.302355 23.381567 3.797600 -0.000121 -0.000165 -0.000053 df C 29.346920 29.725251 8.724871 0.000115 0.000137 0.000006 df C 28.287105 29.828917 19.003204 -0.000077 -0.000076 -0.000018 df C 24.822668 19.117638 23.507001 -0.000192 -0.000248 -0.000090 df C 31.729876 20.223496 20.808918 -0.000149 0.000088 0.000078 df C 25.463635 11.265866 22.459894 -0.000387 -0.000223 -0.000057 df C 27.119830 8.806555 5.813400 -0.000016 0.000064 -0.000151 df C 30.843997 19.103634 5.365178 -0.000027 0.000032 0.000221 df C 22.801142 14.503535 3.911311 0.000068 -0.000105 -0.000025 df C 18.005597 3.856384 8.230318 0.000075 -0.000045 -0.000033 df C 23.299970 5.024638 18.975139 -0.000021 -0.000182 -0.000107 df C 19.166963 15.063824 23.323089 0.000019 -0.000057 0.000042 df H 5.350892 15.664699 3.784131 -0.000063 0.000045 0.000042 df H 8.339345 17.273894 3.874999 0.000016 -0.000113 -0.000054 df H 5.579270 18.776543 5.134269 0.000116 0.000037 0.000003 df H 12.531606 8.487414 2.524540 0.000003 0.000015 -0.000025 df H 15.641392 7.866760 3.754886 0.000022 0.000033 -0.000003 df H 14.556503 11.053323 3.459458 0.000019 0.000005 -0.000026 df H 11.726575 15.892052 21.694494 -0.000011 -0.000016 -0.000030 df H 8.936306 14.699987 23.223962 -0.000031 -0.000020 -0.000063 df H 9.117108 17.971128 22.300467 0.000033 0.000024 -0.000033 df H 14.407813 4.673157 18.891318 -0.000001 0.000028 0.000008 df H 11.280355 5.304564 20.063631 -0.000017 0.000034 -0.000020 df H 13.823126 7.470728 20.700692 -0.000006 0.000011 0.000001 df H 4.321379 21.472356 20.601667 0.000012 -0.000034 0.000007 df H 5.077171 19.437009 17.989777 -0.000016 -0.000004 0.000013 df H 2.698729 21.842845 17.644616 0.000012 -0.000047 -0.000067 df H 4.567032 27.466446 8.907528 -0.000043 0.000016 -0.000014 df H 6.179501 27.017180 5.961269 -0.000050 -0.000028 -0.000022 df H 7.928532 27.934572 8.733790 -0.000040 0.000008 -0.000005 df H 13.334729 16.780296 5.081761 -0.000004 0.000009 -0.000000 df H 15.792176 17.421821 2.845839 -0.000008 0.000015 -0.000038 df H 12.569847 18.109464 2.038814 0.000066 -0.000001 -0.000028 df H 15.906334 25.818355 21.339344 -0.000087 0.000238 0.000077 df H 17.692178 23.856873 23.445331 -0.000037 0.000153 0.000084 df H 14.593862 24.912703 24.351681 -0.000056 0.000197 0.000037 df H 11.668693 28.075327 21.215906 -0.000009 0.000066 0.000045 df H 8.856781 28.963263 19.569804 -0.000043 -0.000009 0.000046 df H 10.935830 31.364121 20.783422 0.000019 0.000029 0.000119 df H 20.567839 30.517054 23.132796 -0.000001 0.000022 0.000055 df H 23.514671 28.994930 22.406872 0.000013 0.000068 0.000055 df H 20.645530 27.215480 22.327326 -0.000021 0.000034 0.000005 df H 22.841262 31.889778 4.146977 0.000016 0.000019 -0.000022 df H 22.049902 28.595463 4.152066 0.000009 -0.000010 -0.000023 df H 25.139388 29.570750 5.098203 -0.000000 -0.000038 -0.000032 df H 10.919746 27.800854 4.328295 0.000008 -0.000010 0.000014 df H 14.188621 27.067626 3.909800 -0.000005 0.000010 -0.000013 df H 13.096406 30.251578 3.433604 0.000026 0.000019 0.000016 df H 22.077545 24.610611 2.317984 -0.000028 0.000043 -0.000016 df H 20.383510 24.500748 5.278206 0.000076 0.000085 -0.000011 df H 19.921195 22.074027 2.973827 0.000065 0.000021 0.000022 df H 29.529435 29.911599 6.667552 0.000017 -0.000042 -0.000005 df H 30.860009 30.796582 9.653188 0.000020 -0.000064 0.000004 df H 27.498383 30.413752 9.355720 0.000020 -0.000030 -0.000035 df H 26.499215 30.373050 18.112017 0.000060 0.000016 -0.000046 df H 29.834736 31.012837 18.292851 0.000082 -0.000002 0.000041 df H 28.158638 30.029383 21.063162 0.000044 0.000011 -0.000000 df H 23.573017 17.891391 24.616922 -0.000008 0.000057 0.000015 df H 25.985637 20.244202 24.802537 0.000047 0.000014 0.000028 df H 26.028070 17.969370 22.267029 0.000119 0.000101 0.000018 df H 32.385943 22.148879 20.412229 0.000051 -0.000033 -0.000010 df H 33.229353 19.139227 21.744785 -0.000012 -0.000018 0.000005 df H 30.051621 20.306863 22.013858 0.000056 -0.000047 -0.000020 df H 24.105595 9.713483 22.680355 0.000175 -0.000070 0.000045 df H 24.515112 13.067658 22.804890 0.000181 0.000118 0.000019 df H 27.036492 11.027701 23.791710 -0.000015 0.000072 0.000024 df H 26.073930 7.021667 5.948674 0.000011 -0.000038 -0.000004 df H 28.941082 8.495549 4.872736 0.000008 -0.000014 0.000014 df H 25.998963 10.189018 4.761966 -0.000007 -0.000005 0.000024 df H 31.225700 21.141424 5.326219 0.000011 -0.000019 -0.000014 df H 28.948571 18.739023 4.619050 0.000008 -0.000024 -0.000022 df H 32.263091 18.093712 4.237753 -0.000003 -0.000004 -0.000030 df H 24.029017 14.589316 5.578314 -0.000032 0.000093 0.000028 df H 22.587331 16.408411 3.122049 0.000001 0.000020 -0.000013 df H 23.599908 13.233884 2.478974 -0.000023 0.000027 0.000025 df H 16.251629 4.823675 8.753655 -0.000005 0.000002 -0.000037 df H 18.122202 2.021754 9.190883 0.000009 0.000005 0.000021 df H 18.084493 3.576244 6.177012 -0.000002 -0.000003 -0.000017 df H 24.687990 6.434385 18.365879 0.000024 0.000066 0.000049 df H 23.753221 3.175395 18.153615 -0.000035 0.000012 0.000021 df H 23.271606 4.883016 21.043898 -0.000045 0.000009 0.000020 df H 21.002698 15.228114 22.390160 0.000017 0.000021 0.000003 df H 19.337721 13.997727 25.093903 -0.000034 -0.000003 -0.000022 df H 18.400995 16.958613 23.682546 -0.000007 0.000030 -0.000000 df binding energy -20.8369658Ha -567.00293eV -13075.655kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1283417Ha Electrostatic = 5.0452987Ha Exchange-correlation = 7.3496731Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4095182Ha ===================== Total DFT-D energy = -18979.0193758Ha Total Energy Binding E Time Iter Ef -18979.019376Ha -20.8369658Ha 100.0m 15 Df binding energy extrapolated to T=0K -20.8369658 Ha -567.00293 eV Evaluating last optimization step: Predicted energy change = -0.231E-04 Ha Actual energy change = -0.360E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.772128 11.070958 9.178728 2 S 7.669425 11.322453 11.336310 3 Au 8.929034 11.019539 4.557235 4 S 7.605795 11.270407 2.516101 5 Au 9.646601 12.716159 6.891669 6 Au 11.638253 13.947045 8.491091 7 Au 7.358200 13.473543 5.404469 8 Au 7.643422 8.179504 6.667184 9 Au 5.557300 9.251759 8.252010 10 Au 8.187050 5.822327 5.231811 11 Au 12.369920 11.757764 7.011022 12 Au 14.218687 10.496707 8.578390 13 Au 11.804693 14.006606 5.609657 14 Au 14.571933 10.356466 5.777151 15 Au 7.133560 11.034209 6.801937 16 S 4.325723 8.071928 9.931759 17 S 16.490817 9.554341 4.582510 18 Au 12.610168 8.723059 7.001081 19 Au 11.447661 10.159979 9.336216 20 S 12.070646 11.250420 11.460411 21 Au 11.710729 10.308584 4.664197 22 S 12.650909 11.370746 2.685961 23 Au 12.402170 6.410251 8.639977 24 S 11.700182 16.117062 4.448664 25 S 11.199866 15.873384 9.863195 26 Au 10.352625 6.842356 6.850234 27 S 14.156529 5.880050 10.181990 28 Au 12.717721 6.205626 5.753487 29 S 14.690622 5.219093 4.792437 30 S 16.439792 9.907665 9.393335 31 Au 8.196260 5.693741 8.045662 32 S 6.472488 4.095724 8.644080 33 S 6.700015 4.657595 3.738760 34 S 7.048459 15.519353 4.175612 35 Au 9.290761 8.263602 9.137631 36 S 8.954325 7.110298 11.246664 37 Au 9.727940 8.301562 4.491549 38 S 10.391952 7.057098 2.497860 39 Au 7.211598 13.400740 8.231938 40 Au 5.470138 9.425308 5.417021 41 S 3.724504 8.251246 4.240581 42 S 6.595268 15.645511 8.930632 43 Au 5.404565 6.087400 9.285888 44 Au 5.236550 6.485460 3.951188 45 Au 8.894541 15.720559 9.431647 46 Au 9.373650 15.802331 4.340862 47 Au 15.272455 7.920840 9.859587 48 Au 15.539552 7.404008 4.623131 49 Au 10.710242 5.108192 3.790887 50 S 11.005555 3.016688 4.842087 51 Au 10.770757 3.312474 7.159507 52 Au 10.057030 5.227682 10.326078 53 S 10.635250 3.092736 9.494777 54 Au 14.007107 12.779615 4.008022 55 S 15.770867 13.960283 5.039121 56 Au 15.392841 13.909620 7.352639 57 Au 13.624900 12.693684 10.434497 58 S 15.406783 14.041799 9.693451 59 Au 5.620069 11.806938 3.669559 60 S 3.545389 12.410322 4.625555 61 Au 3.798241 12.360170 6.961492 62 Au 5.676825 11.901273 10.225433 63 S 3.614481 12.551420 9.291476 64 Au 9.985333 9.839899 6.921504 65 C 3.466506 8.977958 2.574374 66 C 7.399505 4.819798 2.047919 67 C 5.114369 8.483000 11.540986 68 C 6.890895 3.255884 10.224544 69 C 2.382761 11.297200 9.810739 70 C 3.349607 14.196463 4.244636 71 C 7.387267 9.556967 1.893107 72 C 8.353869 12.865399 12.045911 73 C 5.732344 15.595888 10.551445 74 C 11.371372 15.382337 11.625430 75 C 12.239458 15.914617 2.702471 76 C 6.801822 15.089811 2.403931 77 C 11.272721 12.372992 2.009603 78 C 15.529721 15.729926 4.617003 79 C 14.968891 15.784783 10.056062 80 C 13.135590 10.116619 12.439369 81 C 16.790727 10.701813 11.011605 82 C 13.474775 5.961640 11.885264 83 C 14.351196 4.660228 3.076319 84 C 16.321941 10.109208 2.839130 85 C 12.065845 7.674940 2.069777 86 C 9.528152 2.040711 4.355297 87 C 12.329813 2.658924 10.041211 88 C 10.142720 7.971432 12.342047 89 H 2.831570 8.289402 2.002476 90 H 4.412991 9.140951 2.050561 91 H 2.952423 9.936119 2.716938 92 H 6.631440 4.491346 1.335929 93 H 8.277068 4.162910 1.987000 94 H 7.702970 5.849167 1.830666 95 H 6.205436 8.409712 11.480232 96 H 4.728890 7.778898 12.289592 97 H 4.824566 9.509911 11.800899 98 H 7.624286 2.472928 9.996855 99 H 5.969307 2.807055 10.617216 100 H 7.314883 3.953339 10.954335 101 H 2.286775 11.362682 10.901933 102 H 2.686723 10.285622 9.519780 103 H 1.428106 11.558736 9.337129 104 H 2.416769 14.534617 4.713661 105 H 3.270051 14.296876 3.154568 106 H 4.195599 14.782339 4.621722 107 H 7.056435 8.879750 2.689152 108 H 8.356859 9.219231 1.505953 109 H 6.651676 9.583115 1.078894 110 H 8.417269 13.662485 11.292295 111 H 9.362297 12.624514 12.406735 112 H 7.722739 13.183235 12.886354 113 H 6.174806 14.856823 11.226974 114 H 4.686807 15.326699 10.355894 115 H 5.786992 16.597178 10.998113 116 H 10.884032 16.148930 12.241348 117 H 12.443428 15.343456 11.857206 118 H 10.925144 14.401812 11.815112 119 H 12.087075 16.875344 2.194486 120 H 11.668306 15.132068 2.197179 121 H 13.303191 15.648167 2.697853 122 H 5.778480 14.711578 2.290435 123 H 7.508295 14.323571 2.068977 124 H 6.930320 16.008446 1.816985 125 H 11.682934 13.023374 1.226624 126 H 10.786489 12.965237 2.793106 127 H 10.541842 11.681072 1.573681 128 H 15.626304 15.828537 3.528317 129 H 16.330413 16.296849 5.108247 130 H 14.551517 16.094264 4.950834 131 H 14.022781 16.072726 9.584467 132 H 15.787863 16.411286 9.680160 133 H 14.900910 15.890865 11.146145 134 H 12.474303 9.467717 13.026714 135 H 13.751007 10.712770 13.124937 136 H 13.773461 9.508981 11.783204 137 H 17.137903 11.720682 10.801686 138 H 17.584216 10.128043 11.506845 139 H 15.902633 10.745929 11.649232 140 H 12.756132 5.140154 12.001927 141 H 12.972839 6.915107 12.067828 142 H 14.307095 5.835608 12.590031 143 H 13.797729 3.715706 3.147903 144 H 15.314961 4.495651 2.578541 145 H 13.758059 5.391796 2.519924 146 H 16.523929 11.187560 2.818514 147 H 15.318924 9.916264 2.444296 148 H 17.072892 9.574780 2.242522 149 H 12.715608 7.720333 2.951917 150 H 11.952701 8.682957 1.652117 151 H 12.488533 7.003070 1.311817 152 H 8.599992 2.552579 4.632235 153 H 9.589856 1.069866 4.863606 154 H 9.569902 1.892467 3.268734 155 H 13.064322 3.404930 9.718805 156 H 12.569663 1.680347 9.606480 157 H 12.314803 2.583981 11.135951 158 H 11.114149 8.058371 11.848362 159 H 10.233081 7.407278 13.279122 160 H 9.737387 8.974112 12.532264 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.238E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105701 Norm of Displacement of Cartesian Coordinates: 0.121724 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 227 -18979.0193758 -0.0000360 0.000409 0.016049 Step 227 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.360166E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.409370E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.160493E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609795Ha -20.4273849Ha 1.49E-02 100.1m 1 Ef -18978.602692Ha -20.4202821Ha 1.16E-02 100.1m 2 Ef -18978.610755Ha -20.4283454Ha 2.57E-03 100.1m 3 Ef -18978.610011Ha -20.4276006Ha 1.24E-03 100.1m 4 Ef -18978.609901Ha -20.4274910Ha 8.63E-04 100.2m 5 Ef -18978.609859Ha -20.4274487Ha 5.97E-04 100.2m 6 Ef -18978.609849Ha -20.4274389Ha 9.14E-05 100.2m 7 Ef -18978.609869Ha -20.4274588Ha 3.96E-05 100.2m 8 Ef -18978.609873Ha -20.4274633Ha 1.88E-05 100.2m 9 Ef -18978.609875Ha -20.4274647Ha 1.10E-05 100.3m 10 Ef -18978.609876Ha -20.4274655Ha 6.59E-06 100.3m 11 Ef -18978.609877Ha -20.4274665Ha 2.49E-06 100.3m 12 Ef -18978.609877Ha -20.4274670Ha 1.07E-06 100.3m 13 Ef -18978.609877Ha -20.4274671Ha 6.54E-07 100.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12003Ha -3.266eV 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 16.577394 20.923798 17.347555 -0.000191 0.000042 0.000136 df S 14.496029 21.393606 21.424328 -0.000010 -0.000193 0.000522 df Au 16.871642 20.821630 8.612951 0.000521 0.000108 0.000416 df S 14.379031 21.298402 4.752812 -0.000370 -0.000072 0.000044 df Au 18.228714 24.030564 13.022831 -0.001379 -0.000561 -0.000355 df Au 21.991989 26.360091 16.044415 0.000261 0.001085 0.001378 df Au 13.904992 25.463460 10.215661 -0.000335 0.001670 -0.000056 df Au 14.441348 15.461788 12.598465 0.000052 0.000545 -0.000408 df Au 10.500175 17.482982 15.594198 -0.004079 -0.003035 -0.000204 df Au 15.470101 11.006358 9.884419 -0.003762 -0.002904 -0.000358 df Au 23.376081 22.220639 13.247426 0.000152 0.000455 -0.000584 df Au 26.868796 19.838539 16.208708 -0.005642 0.001665 -0.000544 df Au 22.305631 26.469299 10.599824 -0.000613 -0.002779 -0.000479 df Au 27.535706 19.570031 10.914426 0.005662 -0.001701 0.000858 df Au 13.479221 20.855340 12.855766 0.000692 0.001241 -0.001051 df S 8.180913 15.249659 18.774964 -0.000009 0.000077 0.000168 df S 31.159022 18.052120 8.653032 0.000223 -0.000044 -0.000260 df Au 23.829372 16.485130 13.230451 0.000680 0.002239 -0.000628 df Au 21.632251 19.201419 17.640900 0.000396 0.000016 -0.000674 df S 22.808103 21.259817 21.656711 0.000059 0.000212 0.000437 df Au 22.129311 19.479675 8.813023 0.000141 -0.000106 -0.000296 df S 23.909697 21.487858 5.074271 0.000086 -0.000080 0.000113 df Au 23.434778 12.119954 16.331567 0.003417 -0.002149 0.002617 df S 22.112924 30.456426 8.401009 -0.000185 0.000162 0.000188 df S 21.162172 29.996529 18.637797 -0.000048 0.000472 -0.000545 df Au 19.560653 12.936652 12.948843 -0.001066 -0.000259 -0.001127 df S 26.746877 11.117822 19.246951 0.000798 0.000051 -0.000974 df Au 24.027094 11.722814 10.878029 -0.005002 0.001769 -0.000520 df S 27.759372 9.858716 9.067488 0.000026 0.000077 -0.000139 df S 31.065822 18.724874 17.746462 -0.000055 -0.000132 0.000091 df Au 15.485809 10.761562 15.202276 0.004165 0.002836 0.000351 df S 12.231913 7.736870 16.328336 -0.000170 0.000114 0.000239 df S 12.658425 8.806779 7.062987 -0.000103 0.000166 0.000064 df S 13.324258 29.330432 7.889920 0.000030 -0.000062 -0.000034 df Au 17.549774 15.618837 17.269358 0.001551 -0.001840 -0.000559 df S 16.920726 13.438065 21.257035 -0.001131 0.000985 0.000428 df Au 18.381646 15.687338 8.486822 0.000209 -0.000244 -0.000338 df S 19.641967 13.332079 4.723023 -0.000176 0.000238 0.000078 df Au 13.626239 25.328854 15.557756 -0.000166 -0.001646 0.000440 df Au 10.334066 17.816908 10.237736 0.004076 0.002722 0.000304 df S 7.036271 15.596375 8.013761 0.000080 -0.000306 -0.000428 df S 12.458535 29.566619 16.887679 -0.000214 0.000458 0.000139 df Au 10.214525 11.499558 17.548718 0.000026 -0.000232 -0.000515 df Au 9.892160 12.259339 7.467026 0.000060 0.000201 0.000128 df Au 16.804704 29.709136 17.827396 0.000400 -0.000186 -0.000160 df Au 17.718068 29.864899 8.197243 0.000240 0.000156 0.000026 df Au 28.857376 14.971868 18.634069 -0.000256 0.000229 -0.000285 df Au 29.362261 13.988143 8.737731 -0.000213 0.000003 0.000136 df Au 20.241638 9.648321 7.166239 0.000083 -0.000125 0.000067 df S 20.795286 5.693916 9.149509 0.000101 0.000171 -0.000138 df Au 20.353759 6.258268 13.528641 -0.000245 -0.000088 0.000002 df Au 19.000288 9.879451 19.514169 0.000017 -0.000014 0.000036 df S 20.098531 5.847331 17.941214 0.000199 0.000051 -0.000049 df Au 26.470608 24.151419 7.572390 -0.000001 0.000030 0.000156 df S 29.800214 26.386828 9.520704 0.000002 0.000013 -0.000109 df Au 29.085211 26.288376 13.892691 0.000045 -0.000163 0.000119 df Au 25.744179 23.987325 19.715717 -0.000043 -0.000279 -0.000149 df S 29.113429 26.534532 18.315974 0.000010 0.000147 -0.000020 df Au 10.625225 22.313594 6.929462 0.000066 0.000110 0.000001 df S 6.703882 23.456070 8.735739 0.000010 0.000038 0.000214 df Au 7.182598 23.350911 13.150459 -0.000004 -0.000111 0.000022 df Au 10.732187 22.477076 19.317846 0.000787 0.001595 -0.000690 df S 6.837133 23.704487 17.553884 -0.000221 -0.000815 0.000007 df Au 18.867719 18.596345 13.078735 0.000470 -0.001399 0.002910 df C 6.550860 16.967498 4.864054 -0.000012 0.000086 0.000170 df C 13.980111 9.116547 3.867642 -0.000035 -0.000031 0.000068 df C 9.677625 16.024498 21.812981 0.000113 0.000081 0.000259 df C 13.022512 6.146447 19.313304 -0.000037 0.000059 0.000060 df C 4.503936 21.338647 18.535119 -0.000196 -0.000048 0.000165 df C 6.334930 26.832828 8.024250 -0.000067 -0.000153 0.000039 df C 13.964942 18.061725 3.572371 0.000021 0.000023 -0.000073 df C 15.776977 24.315206 22.766829 -0.000326 -0.001094 -0.000408 df C 10.828105 29.461096 19.950123 0.000188 -0.000093 -0.000303 df C 21.490141 29.070228 21.968271 0.000105 0.000003 -0.000115 df C 23.128133 30.073114 5.099327 -0.000142 0.000002 0.000126 df C 12.852541 28.519421 4.542567 -0.000073 -0.000018 -0.000093 df C 21.306386 23.384315 3.797454 -0.000045 -0.000136 -0.000108 df C 29.339275 29.730508 8.724212 0.000126 0.000129 -0.000092 df C 28.288967 29.828626 19.003352 -0.000048 -0.000068 -0.000006 df C 24.825540 19.117115 23.500756 -0.000130 -0.000006 -0.000036 df C 31.733966 20.231641 20.800301 -0.000072 0.000100 0.000077 df C 25.462088 11.271345 22.467225 -0.000005 -0.000122 0.000176 df C 27.121355 8.794547 5.826716 0.000009 0.000075 -0.000099 df C 30.835036 19.095943 5.357232 -0.000006 -0.000069 0.000131 df C 22.807546 14.499958 3.923772 -0.000044 -0.000018 0.000028 df C 17.999529 3.855677 8.230572 0.000108 -0.000004 -0.000006 df C 23.300436 5.032377 18.977983 -0.000025 -0.000062 -0.000017 df C 19.173493 15.061836 23.322741 0.000121 0.000008 0.000060 df H 5.357635 15.661723 3.781308 -0.000058 0.000029 0.000034 df H 8.340195 17.281179 3.877471 0.000009 -0.000104 -0.000054 df H 5.571662 18.774459 5.131129 0.000044 0.000014 0.000000 df H 12.528222 8.497964 2.521637 -0.000014 0.000017 -0.000032 df H 15.637789 7.874439 3.751137 0.000011 0.000020 -0.000001 df H 14.554149 11.062102 3.459574 0.000013 0.000004 -0.000018 df H 11.739106 15.884500 21.694665 -0.000021 -0.000030 -0.000027 df H 8.950660 14.693819 23.228403 -0.000054 -0.000021 -0.000053 df H 9.131566 17.965011 22.306217 0.000014 0.000018 -0.000020 df H 14.407887 4.666706 18.881608 -0.000007 0.000001 0.000012 df H 11.280716 5.297611 20.053944 -0.000012 0.000012 -0.000044 df H 13.824075 7.462727 20.693820 -0.000003 0.000008 -0.000008 df H 4.324453 21.462663 20.597175 0.000054 -0.000017 -0.000022 df H 5.074284 19.426192 17.984227 0.000007 0.000011 0.000012 df H 2.701664 21.838882 17.640205 0.000063 -0.000015 -0.000088 df H 4.571633 27.469816 8.910875 -0.000020 0.000007 0.000001 df H 6.187485 27.028224 5.964635 0.000014 -0.000020 -0.000025 df H 7.933353 27.938091 8.740576 -0.000016 0.000024 -0.000025 df H 13.339232 16.780920 5.075609 0.000017 -0.000002 0.000010 df H 15.797363 17.423250 2.841432 -0.000006 0.000004 0.000008 df H 12.574977 18.113022 2.033778 0.000051 0.000009 0.000002 df H 15.892598 25.821169 21.341924 0.000005 0.000217 0.000040 df H 17.685057 23.868748 23.447674 0.000019 0.000218 -0.000021 df H 14.581462 24.911031 24.354400 -0.000046 0.000175 -0.000007 df H 11.667321 28.063601 21.223612 -0.000031 0.000068 0.000041 df H 8.854057 28.947265 19.578225 -0.000045 -0.000028 0.000037 df H 10.924533 31.351301 20.799336 0.000001 0.000029 0.000139 df H 20.571668 30.520278 23.132278 -0.000034 0.000001 0.000035 df H 23.516588 28.994216 22.402406 -0.000010 0.000039 0.000004 df H 20.645162 27.218382 22.328621 -0.000039 0.000026 0.000009 df H 22.845465 31.891068 4.142466 0.000015 0.000018 -0.000002 df H 22.041743 28.599848 4.144027 0.000014 0.000007 -0.000009 df H 25.136380 29.561918 5.088152 0.000027 -0.000029 -0.000027 df H 10.916757 27.809769 4.329856 0.000029 0.000013 0.000008 df H 14.183504 27.068151 3.908823 -0.000010 0.000008 0.000011 df H 13.098731 30.254714 3.433113 0.000019 0.000014 0.000028 df H 22.082541 24.613101 2.318248 -0.000011 0.000043 0.000016 df H 20.389235 24.503937 5.278839 0.000053 0.000083 -0.000006 df H 19.922501 22.078967 2.974545 -0.000000 0.000029 0.000056 df H 29.521485 29.918062 6.667092 0.000004 -0.000058 0.000019 df H 30.850196 30.803807 9.653819 -0.000006 -0.000062 0.000049 df H 27.489697 30.415814 9.355584 0.000030 -0.000017 -0.000005 df H 26.502469 30.375483 18.111022 0.000069 0.000018 -0.000050 df H 29.838574 31.011220 18.295080 0.000089 -0.000008 0.000031 df H 28.158750 30.027678 21.063319 0.000023 0.000010 -0.000007 df H 23.578390 17.888624 24.611072 -0.000005 -0.000019 -0.000079 df H 25.991891 20.241816 24.794598 0.000060 -0.000016 -0.000006 df H 26.027370 17.968401 22.257379 0.000081 -0.000003 0.000020 df H 32.387783 22.156534 20.398111 0.000027 -0.000055 -0.000026 df H 33.235684 19.150087 21.735585 -0.000015 -0.000014 -0.000008 df H 30.057476 20.316947 22.007709 0.000034 -0.000019 -0.000035 df H 24.099907 9.721999 22.685277 0.000043 -0.000010 -0.000007 df H 24.513958 13.073002 22.813447 0.000019 0.000024 -0.000044 df H 27.035017 11.028553 23.797557 -0.000049 0.000028 -0.000039 df H 26.076808 7.009020 5.964723 -0.000007 -0.000037 -0.000017 df H 28.943543 8.483333 4.887909 0.000005 -0.000005 0.000006 df H 25.999941 10.173416 4.771081 -0.000013 -0.000012 0.000023 df H 31.213373 21.134370 5.315584 -0.000017 0.000003 -0.000016 df H 28.939076 18.728628 4.614025 0.000009 0.000021 0.000002 df H 32.254635 18.086868 4.229869 0.000009 0.000019 -0.000005 df H 24.031026 14.584197 5.594145 0.000005 0.000048 0.000017 df H 22.596784 16.405147 3.134622 0.000015 0.000009 -0.000004 df H 23.611609 13.230748 2.493824 0.000036 0.000006 0.000043 df H 16.247681 4.827585 8.752183 -0.000002 0.000001 -0.000053 df H 18.111500 2.021601 9.192668 0.000021 0.000010 0.000019 df H 18.078511 3.573465 6.177514 0.000007 -0.000013 -0.000027 df H 24.687393 6.443540 18.370034 0.000012 0.000017 0.000015 df H 23.757789 3.183861 18.156926 -0.000015 0.000008 0.000009 df H 23.268706 4.890168 21.046557 -0.000079 -0.000018 -0.000002 df H 21.006792 15.224201 22.384953 -0.000002 -0.000025 0.000013 df H 19.347585 13.993717 25.091955 -0.000038 -0.000001 -0.000039 df H 18.410025 16.956795 23.686116 -0.000029 -0.000002 0.000028 df binding energy -20.8370034Ha -567.00395eV -13075.678kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1377826Ha Electrostatic = 5.0546125Ha Exchange-correlation = 7.3497807Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4095363Ha ===================== Total DFT-D energy = -18979.0194134Ha Total Energy Binding E Time Iter Ef -18979.019413Ha -20.8370034Ha 100.5m 15 Df binding energy extrapolated to T=0K -20.8370034 Ha -567.00395 eV Evaluating last optimization step: Predicted energy change = -0.238E-04 Ha Actual energy change = -0.376E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.772379 11.072397 9.179931 2 S 7.670968 11.321009 11.337266 3 Au 8.928089 11.018332 4.557777 4 S 7.609055 11.270629 2.515080 5 Au 9.646220 12.716427 6.891386 6 Au 11.637659 13.949160 8.490339 7 Au 7.358205 13.474683 5.405895 8 Au 7.642032 8.182026 6.666820 9 Au 5.556453 9.251596 8.252094 10 Au 8.186425 5.824314 5.230609 11 Au 12.370089 11.758656 7.010236 12 Au 14.218354 10.498103 8.577279 13 Au 11.803632 14.006950 5.609185 14 Au 14.571268 10.356015 5.775666 15 Au 7.132897 11.036171 6.802979 16 S 4.329153 8.069772 9.935283 17 S 16.488644 9.552771 4.578987 18 Au 12.609960 8.723555 7.001253 19 Au 11.447294 10.160953 9.335162 20 S 12.069528 11.250210 11.460238 21 Au 11.710327 10.308200 4.663651 22 S 12.652467 11.370885 2.685189 23 Au 12.401150 6.413603 8.642293 24 S 11.701655 16.116846 4.445622 25 S 11.198539 15.873480 9.862697 26 Au 10.351052 6.845781 6.852232 27 S 14.153838 5.883298 10.185048 28 Au 12.714591 6.203446 5.756405 29 S 14.689627 5.217008 4.798308 30 S 16.439325 9.908777 9.391023 31 Au 8.194737 5.694773 8.044698 32 S 6.472850 4.094176 8.640583 33 S 6.698550 4.660347 3.737572 34 S 7.050893 15.520996 4.175166 35 Au 9.286940 8.265133 9.138551 36 S 8.954063 7.111118 11.248738 37 Au 9.727148 8.301382 4.491033 38 S 10.394081 7.055032 2.499316 39 Au 7.210695 13.403452 8.232810 40 Au 5.468552 9.428302 5.417577 41 S 3.723434 8.253246 4.240700 42 S 6.592773 15.645981 8.936575 43 Au 5.405294 6.085304 9.286382 44 Au 5.234705 6.487363 3.951380 45 Au 8.892666 15.721398 9.433852 46 Au 9.375998 15.803824 4.337794 47 Au 15.270666 7.922772 9.860724 48 Au 15.537839 7.402207 4.623808 49 Au 10.711414 5.105672 3.792210 50 S 11.004392 3.013090 4.841712 51 Au 10.770745 3.311733 7.159049 52 Au 10.054519 5.227980 10.326453 53 S 10.635684 3.094274 9.494082 54 Au 14.007643 12.780381 4.007136 55 S 15.769594 13.963308 5.038140 56 Au 15.391231 13.911209 7.351696 57 Au 13.623233 12.693546 10.433108 58 S 15.406163 14.041469 9.692396 59 Au 5.622627 11.807845 3.666914 60 S 3.547541 12.412418 4.622754 61 Au 3.800867 12.356770 6.958923 62 Au 5.679229 11.894356 10.222564 63 S 3.618055 12.543874 9.289115 64 Au 9.984367 9.840762 6.920968 65 C 3.466566 8.978813 2.573946 66 C 7.397956 4.824269 2.046668 67 C 5.121179 8.479799 11.542933 68 C 6.891217 3.252560 10.220160 69 C 2.383381 11.291926 9.808362 70 C 3.352301 14.199321 4.246250 71 C 7.389929 9.557853 1.890417 72 C 8.348817 12.867053 12.047687 73 C 5.729986 15.590140 10.557150 74 C 11.372093 15.383302 11.625109 75 C 12.238881 15.914007 2.698447 76 C 6.801272 15.091828 2.403823 77 C 11.274854 12.374446 2.009526 78 C 15.525676 15.732707 4.616654 79 C 14.969877 15.784629 10.056141 80 C 13.137110 10.116342 12.436064 81 C 16.792891 10.706123 11.007045 82 C 13.473957 5.964539 11.889144 83 C 14.352003 4.653874 3.083365 84 C 16.317198 10.105138 2.834925 85 C 12.069234 7.673047 2.076371 86 C 9.524941 2.040336 4.355431 87 C 12.330060 2.663019 10.042716 88 C 10.146176 7.970380 12.341863 89 H 2.835139 8.287827 2.000982 90 H 4.413441 9.144806 2.051870 91 H 2.948397 9.935016 2.715277 92 H 6.629649 4.496929 1.334393 93 H 8.275162 4.166973 1.985016 94 H 7.701724 5.853812 1.830728 95 H 6.212068 8.405715 11.480322 96 H 4.736485 7.775634 12.291942 97 H 4.832216 9.506674 11.803942 98 H 7.624326 2.469514 9.991716 99 H 5.969498 2.803375 10.612090 100 H 7.315385 3.949105 10.950698 101 H 2.288402 11.357552 10.899556 102 H 2.685196 10.279898 9.516843 103 H 1.429659 11.556639 9.334795 104 H 2.419204 14.536401 4.715432 105 H 3.274276 14.302720 3.156349 106 H 4.198149 14.784201 4.625313 107 H 7.058818 8.880080 2.685896 108 H 8.359604 9.219987 1.503621 109 H 6.654391 9.584998 1.076229 110 H 8.410001 13.663974 11.293660 111 H 9.358529 12.630797 12.407975 112 H 7.716178 13.182350 12.887794 113 H 6.174080 14.850618 11.231052 114 H 4.685365 15.318233 10.360350 115 H 5.781014 16.590394 11.006535 116 H 10.886058 16.150636 12.241074 117 H 12.444443 15.343078 11.854842 118 H 10.924949 14.403348 11.815797 119 H 12.089299 16.876027 2.192098 120 H 11.663988 15.134388 2.192924 121 H 13.301600 15.643493 2.692534 122 H 5.776899 14.716296 2.291261 123 H 7.505587 14.323849 2.068460 124 H 6.931550 16.010105 1.816725 125 H 11.685577 13.024692 1.226764 126 H 10.789519 12.966925 2.793442 127 H 10.542533 11.683686 1.574061 128 H 15.622097 15.831957 3.528073 129 H 16.325221 16.300673 5.108581 130 H 14.546921 16.095355 4.950762 131 H 14.024503 16.074013 9.583940 132 H 15.789894 16.410431 9.681340 133 H 14.900969 15.889963 11.146228 134 H 12.477147 9.466252 13.023619 135 H 13.754316 10.711508 13.120736 136 H 13.773091 9.508468 11.778098 137 H 17.138877 11.724733 10.794215 138 H 17.587567 10.133790 11.501976 139 H 15.905732 10.751265 11.645978 140 H 12.753121 5.144660 12.004532 141 H 12.972228 6.917934 12.072356 142 H 14.306315 5.836059 12.593125 143 H 13.799252 3.709014 3.156395 144 H 15.316263 4.489186 2.586570 145 H 13.758576 5.383540 2.524747 146 H 16.517406 11.183827 2.812886 147 H 15.313900 9.910763 2.441637 148 H 17.068418 9.571158 2.238350 149 H 12.716671 7.717625 2.960294 150 H 11.957703 8.681230 1.658771 151 H 12.494725 7.001411 1.319675 152 H 8.597903 2.554648 4.631456 153 H 9.584193 1.069785 4.864550 154 H 9.566736 1.890996 3.269000 155 H 13.064006 3.409774 9.721003 156 H 12.572081 1.684827 9.608231 157 H 12.313269 2.587765 11.137358 158 H 11.116315 8.056300 11.845607 159 H 10.238301 7.405156 13.278091 160 H 9.742166 8.973149 12.534153 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.240E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.112012 Norm of Displacement of Cartesian Coordinates: 0.123025 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 228 -18979.0194134 -0.0000376 0.000519 0.020770 Step 228 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.375974E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.519377E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.207696E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609825Ha -20.4274154Ha 1.49E-02 100.5m 1 Ef -18978.602694Ha -20.4202844Ha 1.16E-02 100.5m 2 Ef -18978.610759Ha -20.4283490Ha 2.57E-03 100.6m 3 Ef -18978.610015Ha -20.4276051Ha 1.24E-03 100.6m 4 Ef -18978.609906Ha -20.4274955Ha 8.63E-04 100.6m 5 Ef -18978.609863Ha -20.4274532Ha 5.98E-04 100.6m 6 Ef -18978.609853Ha -20.4274429Ha 9.14E-05 100.6m 7 Ef -18978.609873Ha -20.4274628Ha 3.97E-05 100.7m 8 Ef -18978.609877Ha -20.4274674Ha 1.90E-05 100.7m 9 Ef -18978.609879Ha -20.4274688Ha 1.10E-05 100.7m 10 Ef -18978.609880Ha -20.4274696Ha 6.57E-06 100.7m 11 Ef -18978.609881Ha -20.4274705Ha 2.51E-06 100.7m 12 Ef -18978.609881Ha -20.4274710Ha 1.09E-06 100.8m 13 Ef -18978.609881Ha -20.4274711Ha 6.68E-07 100.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16863Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12002Ha -3.266eV 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 16.578752 20.927414 17.348612 -0.000162 -0.000048 0.000292 df S 14.500037 21.389800 21.425890 -0.000079 -0.000446 0.000227 df Au 16.869344 20.818822 8.612636 0.000467 0.000036 0.000411 df S 14.384803 21.297876 4.750096 -0.000234 -0.000069 0.000079 df Au 18.228057 24.031530 13.021035 -0.001422 -0.000569 -0.000436 df Au 21.990637 26.365497 16.041190 0.000231 0.001310 0.001479 df Au 13.905057 25.465172 10.217768 -0.000279 0.001514 0.000194 df Au 14.438891 15.466062 12.597680 0.000012 0.000653 -0.000376 df Au 10.499096 17.482576 15.594388 -0.004040 -0.002992 -0.000343 df Au 15.468105 11.009482 9.882424 -0.003794 -0.002924 -0.000382 df Au 23.376599 22.223172 13.244489 0.000271 0.000386 -0.000615 df Au 26.868127 19.841945 16.204956 -0.005673 0.001691 -0.000592 df Au 22.303909 26.471460 10.597658 -0.000627 -0.002803 -0.000358 df Au 27.534643 19.570343 10.910664 0.005662 -0.001704 0.000859 df Au 13.477990 20.858855 12.857169 0.000746 0.001268 -0.001080 df S 8.188108 15.244381 18.781002 0.000051 0.000006 0.000314 df S 31.154681 18.049170 8.646299 0.000242 -0.000001 -0.000207 df Au 23.829462 16.486586 13.229792 0.000718 0.002183 -0.000568 df Au 21.630855 19.203349 17.638834 0.000338 0.000065 -0.000614 df S 22.803100 21.260126 21.655755 -0.000081 0.000112 0.000447 df Au 22.127997 19.479775 8.811295 0.000088 -0.000197 -0.000218 df S 23.910999 21.490093 5.071688 0.000213 0.000025 0.000001 df Au 23.434131 12.127015 16.334967 0.003540 -0.002112 0.002590 df S 22.115324 30.457159 8.393855 -0.000328 0.000146 0.000259 df S 21.159140 29.998270 18.635010 0.000004 0.000354 -0.000642 df Au 19.558431 12.943525 12.952051 -0.001056 -0.000146 -0.001078 df S 26.743298 11.123459 19.251731 0.000711 0.000078 -0.001030 df Au 24.022585 11.719585 10.883548 -0.005106 0.001789 -0.000494 df S 27.758611 9.854106 9.079644 0.000069 -0.000052 -0.000212 df S 31.065425 18.727434 17.740466 0.000006 0.000010 0.000075 df Au 15.483611 10.763391 15.199397 0.004088 0.002764 0.000321 df S 12.234207 7.733105 16.319995 -0.000025 0.000070 0.000154 df S 12.654739 8.810704 7.061037 -0.000192 0.000151 0.000071 df S 13.328276 29.333286 7.888915 0.000090 0.000048 -0.000121 df Au 17.543728 15.622487 17.270271 0.001503 -0.001771 -0.000600 df S 16.921636 13.439176 21.259300 -0.001115 0.000961 0.000499 df Au 18.380271 15.686784 8.485975 0.000178 -0.000147 -0.000279 df S 19.647252 13.327232 4.725972 -0.000232 0.000199 -0.000000 df Au 13.625258 25.333599 15.557840 -0.000177 -0.001492 0.000329 df Au 10.330033 17.822064 10.239389 0.004060 0.002715 0.000293 df S 7.032678 15.599612 8.015969 0.000046 -0.000334 -0.000396 df S 12.453440 29.566423 16.895948 -0.000118 0.000389 0.000228 df Au 10.216386 11.494731 17.548786 -0.000119 -0.000097 -0.000458 df Au 9.887057 12.261396 7.469196 0.000017 0.000166 0.000122 df Au 16.800207 29.711152 17.828928 0.000300 -0.000173 -0.000290 df Au 17.721728 29.867875 8.191110 0.000346 0.000197 -0.000017 df Au 28.854744 14.975511 18.635466 -0.000390 0.000026 -0.000237 df Au 29.359503 13.984485 8.739410 -0.000185 0.000069 0.000128 df Au 20.244035 9.642876 7.169571 0.000177 -0.000139 0.000118 df S 20.792077 5.685587 9.149249 0.000060 0.000054 -0.000171 df Au 20.353308 6.255233 13.528218 -0.000241 -0.000032 0.000089 df Au 18.996259 9.879047 19.514109 -0.000029 -0.000063 0.000081 df S 20.099000 5.848703 17.940357 0.000235 0.000020 -0.000155 df Au 26.471298 24.152537 7.570474 -0.000008 0.000026 0.000122 df S 29.797069 26.391016 9.520965 -0.000014 0.000007 -0.000134 df Au 29.081240 26.290715 13.892922 0.000016 -0.000150 0.000142 df Au 25.740254 23.987316 19.714596 -0.000054 -0.000335 -0.000130 df S 29.111645 26.534032 18.316153 0.000086 0.000192 -0.000060 df Au 10.629976 22.314901 6.924441 0.000164 -0.000009 -0.000075 df S 6.708067 23.460044 8.731034 -0.000029 0.000164 0.000108 df Au 7.186933 23.346767 13.147101 -0.000040 -0.000085 0.000118 df Au 10.735754 22.466547 19.317609 0.000607 0.001518 -0.000673 df S 6.844285 23.693503 17.551684 0.000103 -0.000853 0.000093 df Au 18.866282 18.598137 13.077025 0.000416 -0.001425 0.002781 df C 6.550436 16.968614 4.864677 0.000102 0.000065 0.000163 df C 13.975317 9.125453 3.865251 0.000021 -0.000001 -0.000002 df C 9.691423 16.019221 21.814896 0.000130 0.000072 0.000122 df C 13.026149 6.137724 19.302066 -0.000028 0.000101 0.000096 df C 4.506894 21.330462 18.531903 -0.000322 -0.000142 0.000189 df C 6.339466 26.838144 8.027134 -0.000199 -0.000168 0.000056 df C 13.967730 18.061327 3.569999 0.000010 0.000063 -0.000142 df C 15.774142 24.314497 22.774736 -0.000418 -0.000544 -0.000023 df C 10.821497 29.453747 19.957465 0.000132 -0.000029 -0.000191 df C 21.489173 29.072886 21.966004 0.000149 0.000099 0.000028 df C 23.129145 30.073207 5.090808 -0.000137 -0.000017 -0.000071 df C 12.852530 28.522380 4.542250 -0.000086 -0.000010 -0.000088 df C 21.308797 23.389698 3.797383 0.000042 -0.000049 -0.000125 df C 29.331293 29.734229 8.726190 0.000092 0.000064 -0.000142 df C 28.289629 29.827919 19.007457 0.000016 -0.000035 0.000005 df C 24.824257 19.120308 23.498888 -0.000007 0.000245 0.000029 df C 31.738601 20.239390 20.790445 0.000039 0.000062 0.000044 df C 25.460063 11.278823 22.472478 0.000384 0.000035 0.000324 df C 27.122964 8.779057 5.842432 0.000025 0.000048 -0.000023 df C 30.826505 19.087058 5.348546 0.000022 -0.000145 0.000002 df C 22.814915 14.495940 3.935896 -0.000128 0.000078 0.000069 df C 17.992192 3.854803 8.229285 0.000106 0.000040 0.000008 df C 23.301719 5.040328 18.979396 -0.000030 0.000085 0.000084 df C 19.180783 15.060558 23.320139 0.000185 0.000077 0.000052 df H 5.365393 15.657941 3.778656 -0.000047 0.000017 0.000014 df H 8.340940 17.289579 3.882832 -0.000009 -0.000067 -0.000041 df H 5.562414 18.771314 5.129207 -0.000024 0.000001 -0.000002 df H 12.522690 8.508935 2.519115 -0.000024 0.000016 -0.000020 df H 15.632598 7.883069 3.746372 -0.000010 0.000002 0.000000 df H 14.549007 11.071765 3.460463 -0.000000 0.000002 -0.000002 df H 11.752696 15.879605 21.692840 -0.000023 -0.000038 -0.000011 df H 8.967940 14.689055 23.232701 -0.000063 0.000002 -0.000019 df H 9.145594 17.959490 22.309420 -0.000011 0.000007 -0.000005 df H 14.411023 4.658374 18.867277 -0.000016 -0.000022 0.000010 df H 11.284742 5.287503 20.042062 -0.000006 -0.000017 -0.000047 df H 13.828524 7.451645 20.684345 -0.000007 0.000005 -0.000014 df H 4.328694 21.453932 20.594037 0.000063 0.000002 -0.000038 df H 5.074272 19.417546 17.979589 0.000032 0.000008 0.000013 df H 2.705515 21.835328 17.637984 0.000081 0.000008 -0.000068 df H 4.575521 27.472453 8.914163 0.000000 -0.000021 0.000010 df H 6.194413 27.038887 5.967899 0.000061 -0.000011 -0.000017 df H 7.937460 27.941678 8.747183 0.000006 0.000022 -0.000034 df H 13.341584 16.781345 5.073806 0.000027 -0.000016 0.000016 df H 15.799726 17.421066 2.839532 0.000004 -0.000011 0.000054 df H 12.576987 18.113301 2.032141 0.000017 0.000010 0.000029 df H 15.887198 25.820896 21.350417 0.000097 0.000101 -0.000008 df H 17.683750 23.869467 23.452361 0.000068 0.000175 -0.000106 df H 14.577512 24.903391 24.363574 -0.000013 0.000075 -0.000040 df H 11.662989 28.056665 21.229900 -0.000036 0.000038 0.000020 df H 8.849374 28.935154 19.582274 -0.000025 -0.000029 0.000010 df H 10.911619 31.343562 20.807769 -0.000019 0.000017 0.000084 df H 20.572798 30.524308 23.129725 -0.000054 -0.000023 -0.000003 df H 23.515939 28.993944 22.397354 -0.000032 -0.000001 -0.000048 df H 20.642472 27.221961 22.327407 -0.000037 0.000005 0.000010 df H 22.851520 31.893292 4.136618 0.000012 0.000007 0.000020 df H 22.037013 28.604795 4.134681 0.000009 0.000023 0.000003 df H 25.135687 29.555490 5.079027 0.000042 -0.000013 -0.000008 df H 10.915119 27.816995 4.330643 0.000037 0.000034 -0.000001 df H 14.180191 27.068249 3.908342 -0.000013 0.000006 0.000031 df H 13.101667 30.256720 3.431956 0.000008 0.000006 0.000025 df H 22.086149 24.618759 2.319185 0.000018 0.000017 0.000035 df H 20.392781 24.508437 5.280138 0.000019 0.000052 -0.000002 df H 19.922670 22.086666 2.974176 -0.000068 0.000022 0.000075 df H 29.513577 29.923567 6.669295 0.000010 -0.000056 0.000033 df H 30.840283 30.809463 9.656870 -0.000012 -0.000042 0.000073 df H 27.480760 30.416615 9.357967 0.000041 -0.000005 0.000022 df H 26.503598 30.376996 18.115524 0.000066 0.000011 -0.000039 df H 29.840064 31.010241 18.300742 0.000075 -0.000022 0.000021 df H 28.158711 30.024203 21.067640 -0.000005 -0.000006 -0.000007 df H 23.579137 17.890765 24.610530 -0.000001 -0.000091 -0.000137 df H 25.991849 20.245692 24.790669 0.000027 -0.000042 -0.000027 df H 26.023748 17.970022 22.254476 0.000006 -0.000103 0.000014 df H 32.389442 22.164320 20.383779 -0.000005 -0.000051 -0.000025 df H 33.242845 19.160691 21.724862 -0.000014 -0.000008 -0.000013 df H 30.063853 20.325969 22.000504 -0.000009 0.000022 -0.000034 df H 24.092934 9.733208 22.688392 -0.000109 0.000052 -0.000049 df H 24.512402 13.080615 22.818745 -0.000164 -0.000083 -0.000086 df H 27.032090 11.031556 23.802654 -0.000061 -0.000022 -0.000081 df H 26.079732 6.993168 5.985493 -0.000017 -0.000020 -0.000019 df H 28.945678 8.466759 4.905012 -0.000003 0.000008 -0.000003 df H 26.000659 10.153314 4.781618 -0.000019 -0.000016 0.000018 df H 31.201713 21.126043 5.303674 -0.000039 0.000024 -0.000008 df H 28.930109 18.716657 4.608151 0.000004 0.000051 0.000021 df H 32.246747 18.078105 4.222058 0.000021 0.000032 0.000024 df H 24.034300 14.578435 5.609391 0.000033 0.000002 0.000005 df H 22.606533 16.401538 3.147289 0.000021 -0.000004 0.000002 df H 23.623840 13.227519 2.507802 0.000086 -0.000015 0.000054 df H 16.242661 4.831561 8.749177 0.000013 -0.000001 -0.000063 df H 18.098587 2.020489 9.191446 0.000030 0.000012 0.000003 df H 18.072479 3.572067 6.176331 0.000037 -0.000022 -0.000032 df H 24.686266 6.453334 18.370865 -0.000013 -0.000043 -0.000021 df H 23.763407 3.192480 18.159028 0.000006 -0.000001 -0.000010 df H 23.269215 4.898394 21.047892 -0.000084 -0.000048 -0.000020 df H 21.011486 15.221568 22.377318 -0.000027 -0.000068 0.000017 df H 19.358925 13.991228 25.088262 -0.000031 -0.000005 -0.000038 df H 18.419218 16.955566 23.686637 -0.000040 -0.000038 0.000042 df binding energy -20.8370416Ha -567.00499eV -13075.702kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1457622Ha Electrostatic = 5.0628731Ha Exchange-correlation = 7.3494957Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4095704Ha ===================== Total DFT-D energy = -18979.0194516Ha Total Energy Binding E Time Iter Ef -18979.019452Ha -20.8370416Ha 100.9m 15 Df binding energy extrapolated to T=0K -20.8370416 Ha -567.00499 eV Evaluating last optimization step: Predicted energy change = -0.240E-04 Ha Actual energy change = -0.382E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773098 11.074311 9.180490 2 S 7.673089 11.318995 11.338093 3 Au 8.926873 11.016846 4.557611 4 S 7.612110 11.270350 2.513642 5 Au 9.645872 12.716938 6.890435 6 Au 11.636944 13.952020 8.488632 7 Au 7.358239 13.475589 5.407010 8 Au 7.640732 8.184288 6.666405 9 Au 5.555882 9.251381 8.252195 10 Au 8.185369 5.825967 5.229554 11 Au 12.370364 11.759996 7.008682 12 Au 14.218001 10.499905 8.575293 13 Au 11.802720 14.008093 5.608039 14 Au 14.570705 10.356180 5.773675 15 Au 7.132245 11.038030 6.803721 16 S 4.332960 8.066979 9.938478 17 S 16.486347 9.551209 4.575424 18 Au 12.610008 8.724325 7.000904 19 Au 11.446556 10.161975 9.334069 20 S 12.066881 11.250374 11.459732 21 Au 11.709632 10.308253 4.662737 22 S 12.653155 11.372068 2.683822 23 Au 12.400808 6.417340 8.644092 24 S 11.702926 16.117235 4.441837 25 S 11.196935 15.874401 9.861222 26 Au 10.349876 6.849419 6.853930 27 S 14.151944 5.886281 10.187578 28 Au 12.712204 6.201737 5.759325 29 S 14.689224 5.214568 4.804741 30 S 16.439115 9.910131 9.387850 31 Au 8.193574 5.695741 8.043174 32 S 6.474063 4.092183 8.636170 33 S 6.696600 4.662424 3.736540 34 S 7.053020 15.522506 4.174634 35 Au 9.283741 8.267064 9.139034 36 S 8.954544 7.111706 11.249937 37 Au 9.726420 8.301089 4.490584 38 S 10.396878 7.052467 2.500877 39 Au 7.210176 13.405963 8.232855 40 Au 5.466418 9.431030 5.418451 41 S 3.721533 8.254959 4.241868 42 S 6.590077 15.645877 8.940951 43 Au 5.406279 6.082750 9.286418 44 Au 5.232005 6.488451 3.952528 45 Au 8.890287 15.722465 9.434663 46 Au 9.377935 15.805399 4.334549 47 Au 15.269273 7.924699 9.861464 48 Au 15.536380 7.400271 4.624696 49 Au 10.712682 5.102790 3.793973 50 S 11.002693 3.008683 4.841574 51 Au 10.770507 3.310127 7.158824 52 Au 10.052387 5.227766 10.326422 53 S 10.635933 3.095000 9.493628 54 Au 14.008008 12.780972 4.006122 55 S 15.767930 13.965524 5.038278 56 Au 15.389129 13.912447 7.351818 57 Au 13.621156 12.693541 10.432515 58 S 15.405219 14.041205 9.692491 59 Au 5.625141 11.808537 3.664256 60 S 3.549756 12.414521 4.620264 61 Au 3.803161 12.354577 6.957146 62 Au 5.681116 11.888785 10.222438 63 S 3.621840 12.538062 9.287951 64 Au 9.983607 9.841710 6.920064 65 C 3.466341 8.979404 2.574276 66 C 7.395419 4.828982 2.045403 67 C 5.128480 8.477007 11.543946 68 C 6.893141 3.247944 10.214213 69 C 2.384946 11.287594 9.806661 70 C 3.354701 14.202134 4.247776 71 C 7.391404 9.557643 1.889162 72 C 8.347316 12.866678 12.051871 73 C 5.726490 15.586252 10.561036 74 C 11.371580 15.384709 11.623908 75 C 12.239417 15.914056 2.693940 76 C 6.801266 15.093393 2.403655 77 C 11.276130 12.377295 2.009488 78 C 15.521452 15.734676 4.617701 79 C 14.970227 15.784255 10.058313 80 C 13.136431 10.118031 12.435076 81 C 16.795344 10.710224 11.001830 82 C 13.472885 5.968496 11.891923 83 C 14.352855 4.645677 3.091682 84 C 16.312684 10.100436 2.830329 85 C 12.073133 7.670921 2.082786 86 C 9.521058 2.039874 4.354750 87 C 12.330739 2.667227 10.043464 88 C 10.150033 7.969704 12.340486 89 H 2.839244 8.285825 1.999578 90 H 4.413836 9.149251 2.054706 91 H 2.943503 9.933352 2.714259 92 H 6.626722 4.502734 1.333058 93 H 8.272415 4.171541 1.982495 94 H 7.699003 5.858926 1.831198 95 H 6.219259 8.403125 11.479356 96 H 4.745629 7.773113 12.294216 97 H 4.839640 9.503753 11.805637 98 H 7.625985 2.465105 9.984133 99 H 5.971628 2.798026 10.605802 100 H 7.317740 3.943241 10.945684 101 H 2.290646 11.352932 10.897895 102 H 2.685189 10.275323 9.514389 103 H 1.431697 11.554758 9.333619 104 H 2.421262 14.537796 4.717172 105 H 3.277942 14.308363 3.158076 106 H 4.200323 14.786099 4.628810 107 H 7.060062 8.880305 2.684942 108 H 8.360855 9.218831 1.502615 109 H 6.655455 9.585146 1.075363 110 H 8.407143 13.663830 11.298154 111 H 9.357838 12.631178 12.410455 112 H 7.714087 13.178307 12.892648 113 H 6.171788 14.846948 11.234379 114 H 4.682887 15.311824 10.362493 115 H 5.774180 16.586299 11.010997 116 H 10.886656 16.152768 12.239724 117 H 12.444099 15.342934 11.852169 118 H 10.923526 14.405241 11.815155 119 H 12.092504 16.877203 2.189004 120 H 11.661485 15.137006 2.187979 121 H 13.301233 15.640092 2.687705 122 H 5.776032 14.720120 2.291678 123 H 7.503834 14.323900 2.068205 124 H 6.933104 16.011167 1.816113 125 H 11.687487 13.027686 1.227260 126 H 10.791395 12.969306 2.794128 127 H 10.542623 11.687760 1.573866 128 H 15.617913 15.834870 3.529239 129 H 16.319975 16.303666 5.110195 130 H 14.542192 16.095779 4.952023 131 H 14.025100 16.074814 9.586323 132 H 15.790682 16.409913 9.684336 133 H 14.900948 15.888124 11.148515 134 H 12.477542 9.467385 13.023332 135 H 13.754294 10.713559 13.118657 136 H 13.771174 9.509326 11.776562 137 H 17.139755 11.728853 10.786631 138 H 17.591356 10.139401 11.496302 139 H 15.909106 10.756040 11.642165 140 H 12.749431 5.150592 12.006180 141 H 12.971405 6.921963 12.075160 142 H 14.304766 5.837648 12.595822 143 H 13.800800 3.700625 3.167386 144 H 15.317393 4.480416 2.595621 145 H 13.758956 5.372902 2.530323 146 H 16.511236 11.179421 2.806583 147 H 15.309155 9.904428 2.438529 148 H 17.064244 9.566521 2.234217 149 H 12.718404 7.714575 2.968362 150 H 11.962862 8.679320 1.665473 151 H 12.501198 6.999702 1.327072 152 H 8.595246 2.556752 4.629865 153 H 9.577360 1.069197 4.863904 154 H 9.563544 1.890256 3.268373 155 H 13.063410 3.414957 9.721443 156 H 12.575053 1.689388 9.609344 157 H 12.313538 2.592118 11.138065 158 H 11.118800 8.054907 11.841567 159 H 10.244302 7.403839 13.276136 160 H 9.747030 8.972499 12.534429 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.226E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.110439 Norm of Displacement of Cartesian Coordinates: 0.119779 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 229 -18979.0194516 -0.0000382 0.000527 0.022872 Step 229 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.381683E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.526579E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.228720E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609840Ha -20.4274302Ha 1.49E-02 101.0m 1 Ef -18978.602684Ha -20.4202736Ha 1.16E-02 101.0m 2 Ef -18978.610749Ha -20.4283387Ha 2.56E-03 101.0m 3 Ef -18978.610005Ha -20.4275954Ha 1.24E-03 101.0m 4 Ef -18978.609896Ha -20.4274861Ha 8.62E-04 101.0m 5 Ef -18978.609854Ha -20.4274439Ha 5.99E-04 101.1m 6 Ef -18978.609843Ha -20.4274334Ha 9.15E-05 101.1m 7 Ef -18978.609863Ha -20.4274533Ha 3.98E-05 101.1m 8 Ef -18978.609868Ha -20.4274580Ha 1.92E-05 101.1m 9 Ef -18978.609870Ha -20.4274595Ha 1.11E-05 101.1m 10 Ef -18978.609870Ha -20.4274602Ha 6.51E-06 101.2m 11 Ef -18978.609871Ha -20.4274611Ha 2.54E-06 101.2m 12 Ef -18978.609871Ha -20.4274614Ha 1.14E-06 101.2m 13 Ef -18978.609872Ha -20.4274616Ha 6.93E-07 101.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12002Ha -3.266eV 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 16.580218 20.931483 17.348562 -0.000084 -0.000125 0.000372 df S 14.503460 21.386275 21.426941 -0.000148 -0.000745 -0.000040 df Au 16.866087 20.816263 8.611218 0.000394 -0.000022 0.000357 df S 14.388687 21.297012 4.746963 -0.000057 -0.000029 0.000099 df Au 18.227193 24.033133 13.018327 -0.001505 -0.000561 -0.000493 df Au 21.988769 26.371915 16.036759 0.000193 0.001502 0.001545 df Au 13.905002 25.466609 10.218402 -0.000217 0.001401 0.000383 df Au 14.437063 15.469632 12.597099 -0.000004 0.000704 -0.000330 df Au 10.498664 17.482080 15.594937 -0.003999 -0.002961 -0.000444 df Au 15.466373 11.012016 9.881340 -0.003823 -0.002931 -0.000339 df Au 23.376960 22.226739 13.240556 0.000393 0.000301 -0.000658 df Au 26.867228 19.845992 16.200168 -0.005723 0.001714 -0.000701 df Au 22.302149 26.475426 10.594672 -0.000619 -0.002781 -0.000292 df Au 27.533566 19.572392 10.906285 0.005684 -0.001696 0.000852 df Au 13.476880 20.862042 12.858299 0.000803 0.001337 -0.001072 df S 8.195450 15.238281 18.785861 0.000132 -0.000084 0.000465 df S 31.149769 18.046540 8.639901 0.000240 0.000026 -0.000135 df Au 23.830012 16.488745 13.228087 0.000765 0.002105 -0.000520 df Au 21.629293 19.205544 17.636688 0.000229 0.000100 -0.000529 df S 22.796992 21.261223 21.654066 -0.000208 -0.000013 0.000414 df Au 22.125808 19.481060 8.809151 0.000036 -0.000273 -0.000129 df S 23.909299 21.494592 5.068600 0.000283 0.000151 -0.000092 df Au 23.435178 12.134298 16.336851 0.003614 -0.002041 0.002536 df S 22.116775 30.459393 8.386344 -0.000422 0.000126 0.000297 df S 21.156390 30.001526 18.631779 0.000103 0.000305 -0.000747 df Au 19.557360 12.950356 12.954403 -0.001058 -0.000030 -0.001041 df S 26.741982 11.127536 19.254807 0.000707 0.000049 -0.001055 df Au 24.020038 11.717828 10.888335 -0.005166 0.001828 -0.000452 df S 27.758861 9.849455 9.091550 0.000100 -0.000153 -0.000299 df S 31.065079 18.730207 17.734212 0.000111 0.000141 0.000020 df Au 15.482814 10.765051 15.196176 0.003992 0.002701 0.000254 df S 12.238432 7.728863 16.311678 0.000138 0.000019 0.000087 df S 12.651656 8.813597 7.059809 -0.000241 0.000085 0.000061 df S 13.330740 29.335238 7.886890 0.000124 0.000134 -0.000185 df Au 17.539394 15.626669 17.270375 0.001492 -0.001677 -0.000628 df S 16.923924 13.439658 21.259394 -0.001068 0.000925 0.000554 df Au 18.379175 15.686339 8.485297 0.000133 -0.000052 -0.000180 df S 19.653602 13.322451 4.728860 -0.000233 0.000140 -0.000074 df Au 13.624918 25.337439 15.556877 -0.000122 -0.001326 0.000154 df Au 10.325681 17.826489 10.241664 0.004009 0.002697 0.000269 df S 7.028349 15.602427 8.019987 -0.000010 -0.000297 -0.000285 df S 12.448821 29.565008 16.902021 -0.000013 0.000273 0.000296 df Au 10.219786 11.489800 17.548119 -0.000278 0.000077 -0.000433 df Au 9.881906 12.262507 7.472732 -0.000003 0.000106 0.000110 df Au 16.795688 29.712705 17.829638 0.000143 -0.000186 -0.000381 df Au 17.723669 29.870423 8.185500 0.000339 0.000210 -0.000017 df Au 28.853292 14.978695 18.636032 -0.000505 -0.000143 -0.000142 df Au 29.356991 13.980944 8.741149 -0.000157 0.000139 0.000145 df Au 20.246665 9.637839 7.173169 0.000227 -0.000129 0.000136 df S 20.788431 5.677323 9.149574 0.000020 -0.000074 -0.000174 df Au 20.353047 6.250633 13.528454 -0.000186 0.000022 0.000165 df Au 18.994998 9.878610 19.512973 -0.000047 -0.000106 0.000114 df S 20.099470 5.848698 17.940376 0.000183 0.000006 -0.000225 df Au 26.470540 24.154006 7.568652 -0.000002 -0.000007 0.000085 df S 29.793316 26.393808 9.522488 -0.000042 0.000015 -0.000141 df Au 29.077172 26.293028 13.894393 0.000012 -0.000147 0.000125 df Au 25.736512 23.988048 19.714464 -0.000031 -0.000335 -0.000091 df S 29.109586 26.534345 18.317784 0.000130 0.000233 -0.000087 df Au 10.633114 22.315886 6.920038 0.000222 -0.000109 -0.000143 df S 6.711001 23.463551 8.727186 -0.000058 0.000231 -0.000021 df Au 7.189559 23.345159 13.144988 -0.000118 -0.000074 0.000185 df Au 10.736776 22.460272 19.321704 0.000348 0.001379 -0.000536 df S 6.849264 23.687479 17.551105 0.000329 -0.000817 0.000191 df Au 18.865264 18.600220 13.074905 0.000382 -0.001483 0.002681 df C 6.548730 16.969382 4.866844 0.000163 0.000032 0.000094 df C 13.970691 9.134226 3.863565 0.000061 0.000026 -0.000072 df C 9.704218 16.015151 21.815415 0.000098 0.000043 -0.000048 df C 13.032961 6.128058 19.290179 0.000000 0.000097 0.000098 df C 4.510778 21.323938 18.528300 -0.000291 -0.000163 0.000123 df C 6.343909 26.843024 8.029204 -0.000245 -0.000134 0.000047 df C 13.967833 18.059610 3.569923 -0.000004 0.000091 -0.000139 df C 15.777292 24.310945 22.784205 -0.000353 0.000182 0.000301 df C 10.815367 29.449449 19.962994 0.000030 0.000049 -0.000020 df C 21.487199 29.075286 21.962962 0.000124 0.000156 0.000142 df C 23.132553 30.073817 5.083224 -0.000049 -0.000029 -0.000234 df C 12.854238 28.523256 4.540805 -0.000054 0.000001 -0.000043 df C 21.307108 23.396074 3.797402 0.000090 0.000051 -0.000098 df C 29.324678 29.736681 8.729293 0.000032 -0.000028 -0.000113 df C 28.289224 29.827498 19.014438 0.000083 0.000008 0.000013 df C 24.819829 19.126105 23.500915 0.000114 0.000374 0.000064 df C 31.741501 20.244880 20.781996 0.000126 -0.000011 -0.000008 df C 25.457748 11.285859 22.474797 0.000577 0.000154 0.000317 df C 27.125000 8.761821 5.858655 0.000026 0.000002 0.000051 df C 30.817252 19.078478 5.340177 0.000040 -0.000156 -0.000106 df C 22.822520 14.492455 3.945100 -0.000138 0.000134 0.000078 df C 17.984723 3.853837 8.227533 0.000075 0.000069 0.000007 df C 23.303730 5.046207 18.979366 -0.000039 0.000183 0.000142 df C 19.186668 15.061242 23.315857 0.000184 0.000110 0.000018 df H 5.372090 15.653953 3.777303 -0.000026 0.000010 -0.000014 df H 8.340450 17.298121 3.890041 -0.000027 -0.000014 -0.000019 df H 5.552220 18.767912 5.129076 -0.000067 -0.000000 -0.000002 df H 12.517439 8.519447 2.517397 -0.000023 0.000013 0.000002 df H 15.628007 7.892189 3.741924 -0.000031 -0.000013 -0.000001 df H 14.543344 11.081555 3.462304 -0.000012 0.000002 0.000013 df H 11.765467 15.878104 21.689881 -0.000018 -0.000033 0.000010 df H 8.985810 14.685582 23.236428 -0.000055 0.000037 0.000020 df H 9.157003 17.954954 22.310348 -0.000027 -0.000000 0.000005 df H 14.417429 4.649562 18.851324 -0.000023 -0.000026 0.000004 df H 11.292424 5.276339 20.030585 -0.000004 -0.000034 -0.000027 df H 13.836589 7.439522 20.674094 -0.000016 0.000006 -0.000014 df H 4.332354 21.445141 20.590596 0.000036 0.000008 -0.000032 df H 5.077754 19.411472 17.973917 0.000046 -0.000013 0.000014 df H 2.709150 21.830410 17.635788 0.000059 0.000006 -0.000017 df H 4.579507 27.475484 8.916514 0.000007 -0.000049 0.000010 df H 6.200376 27.048157 5.970348 0.000066 -0.000004 -0.000003 df H 7.941800 27.944461 8.752609 0.000013 0.000005 -0.000024 df H 13.341533 16.781705 5.075446 0.000025 -0.000023 0.000014 df H 15.798951 17.416933 2.839252 0.000015 -0.000022 0.000075 df H 12.575755 18.111148 2.033200 -0.000019 0.000003 0.000040 df H 15.889138 25.818634 21.361741 0.000139 -0.000052 -0.000045 df H 17.687218 23.861106 23.457848 0.000077 0.000053 -0.000128 df H 14.581326 24.892854 24.375717 0.000022 -0.000051 -0.000044 df H 11.658975 28.053931 21.235806 -0.000020 -0.000003 -0.000007 df H 8.844869 28.926925 19.585348 0.000008 -0.000017 -0.000020 df H 10.900750 31.340166 20.811144 -0.000035 0.000002 -0.000017 df H 20.572804 30.527677 23.126824 -0.000048 -0.000033 -0.000037 df H 23.514081 28.993375 22.392877 -0.000038 -0.000035 -0.000071 df H 20.638910 27.225039 22.324219 -0.000017 -0.000018 0.000006 df H 22.859516 31.895104 4.130050 0.000007 -0.000006 0.000032 df H 22.036813 28.608716 4.126169 -0.000005 0.000031 0.000010 df H 25.137704 29.551133 5.073155 0.000035 0.000001 0.000014 df H 10.915845 27.820489 4.329086 0.000024 0.000044 -0.000011 df H 14.180083 27.067125 3.907748 -0.000011 0.000004 0.000035 df H 13.105765 30.256429 3.429159 0.000002 -0.000002 0.000007 df H 22.084651 24.626182 2.320292 0.000039 -0.000021 0.000031 df H 20.391090 24.512643 5.281723 -0.000008 0.000007 -0.000000 df H 19.920572 22.094060 2.972958 -0.000100 0.000005 0.000068 df H 29.507192 29.927699 6.672542 0.000030 -0.000035 0.000031 df H 30.832759 30.813130 9.660259 0.000004 -0.000013 0.000062 df H 27.473610 30.417427 9.361251 0.000046 -0.000000 0.000030 df H 26.502780 30.378280 18.124341 0.000055 -0.000001 -0.000018 df H 29.839429 31.010550 18.308755 0.000049 -0.000038 0.000018 df H 28.158923 30.020023 21.075024 -0.000024 -0.000029 -0.000000 df H 23.575908 17.897425 24.615142 0.000002 -0.000122 -0.000127 df H 25.986782 20.254549 24.790368 -0.000029 -0.000048 -0.000026 df H 26.018655 17.973746 22.257763 -0.000067 -0.000146 0.000000 df H 32.388852 22.170651 20.373438 -0.000029 -0.000021 -0.000009 df H 33.248289 19.168734 21.715222 -0.000012 -0.000004 -0.000006 df H 30.068152 20.330744 21.994385 -0.000051 0.000054 -0.000018 df H 24.086220 9.743731 22.689319 -0.000201 0.000087 -0.000061 df H 24.511896 13.088621 22.820698 -0.000268 -0.000145 -0.000088 df H 27.028282 11.034843 23.805982 -0.000049 -0.000055 -0.000081 df H 26.082968 6.975821 6.008365 -0.000016 0.000002 -0.000010 df H 28.948067 8.447582 4.922595 -0.000014 0.000018 -0.000010 df H 26.001849 10.130924 4.791935 -0.000023 -0.000016 0.000012 df H 31.190094 21.117818 5.291888 -0.000047 0.000031 0.000005 df H 28.920340 18.704924 4.602758 -0.000004 0.000049 0.000028 df H 32.237571 18.068966 4.214375 0.000026 0.000032 0.000041 df H 24.039028 14.573866 5.620760 0.000038 -0.000021 0.000003 df H 22.614962 16.398388 3.157176 0.000016 -0.000008 0.000005 df H 23.634607 13.224986 2.517863 0.000098 -0.000020 0.000051 df H 16.237379 4.834805 8.746366 0.000034 -0.000003 -0.000066 df H 18.085927 2.018670 9.188518 0.000035 0.000009 -0.000019 df H 18.066673 3.571996 6.174526 0.000077 -0.000028 -0.000031 df H 24.685527 6.460774 18.368671 -0.000036 -0.000082 -0.000039 df H 23.768458 3.198579 18.160054 0.000019 -0.000010 -0.000025 df H 23.272981 4.905751 21.047960 -0.000063 -0.000065 -0.000023 df H 21.015160 15.223062 22.369009 -0.000043 -0.000084 0.000016 df H 19.369247 13.991788 25.083590 -0.000019 -0.000015 -0.000016 df H 18.425065 16.955830 23.684093 -0.000035 -0.000059 0.000035 df binding energy -20.8370782Ha -567.00599eV -13075.725kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1523111Ha Electrostatic = 5.0699813Ha Exchange-correlation = 7.3489459Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4096166Ha ===================== Total DFT-D energy = -18979.0194883Ha Total Energy Binding E Time Iter Ef -18979.019488Ha -20.8370782Ha 101.3m 15 Df binding energy extrapolated to T=0K -20.8370782 Ha -567.00599 eV Evaluating last optimization step: Predicted energy change = -0.226E-04 Ha Actual energy change = -0.367E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773874 11.076464 9.180464 2 S 7.674901 11.317129 11.338649 3 Au 8.925149 11.015492 4.556860 4 S 7.614166 11.269894 2.511984 5 Au 9.645415 12.717787 6.889002 6 Au 11.635956 13.955417 8.486287 7 Au 7.358210 13.476349 5.407345 8 Au 7.639765 8.186177 6.666098 9 Au 5.555654 9.251118 8.252485 10 Au 8.184452 5.827308 5.228980 11 Au 12.370554 11.761884 7.006601 12 Au 14.217525 10.502047 8.572760 13 Au 11.801789 14.010192 5.606459 14 Au 14.570136 10.357264 5.771358 15 Au 7.131658 11.039717 6.804319 16 S 4.336845 8.063751 9.941050 17 S 16.483748 9.549818 4.572039 18 Au 12.610299 8.725468 7.000002 19 Au 11.445729 10.163136 9.332933 20 S 12.063649 11.250954 11.458838 21 Au 11.708473 10.308933 4.661602 22 S 12.652256 11.374448 2.682187 23 Au 12.401362 6.421194 8.645089 24 S 11.703694 16.118416 4.437862 25 S 11.195479 15.876124 9.859513 26 Au 10.349309 6.853033 6.855175 27 S 14.151247 5.888438 10.189205 28 Au 12.710856 6.200807 5.761859 29 S 14.689357 5.212107 4.811041 30 S 16.438932 9.911599 9.384541 31 Au 8.193152 5.696620 8.041470 32 S 6.476299 4.089938 8.631768 33 S 6.694968 4.663955 3.735890 34 S 7.054324 15.523540 4.173562 35 Au 9.281448 8.269277 9.139089 36 S 8.955755 7.111961 11.249987 37 Au 9.725841 8.300853 4.490226 38 S 10.400238 7.049937 2.502405 39 Au 7.209996 13.407995 8.232345 40 Au 5.464115 9.433372 5.419655 41 S 3.719242 8.256449 4.243994 42 S 6.587632 15.645129 8.944164 43 Au 5.408078 6.080140 9.286064 44 Au 5.229280 6.489039 3.954399 45 Au 8.887895 15.723287 9.435038 46 Au 9.378962 15.806747 4.331580 47 Au 15.268505 7.926384 9.861763 48 Au 15.535051 7.398397 4.625617 49 Au 10.714074 5.100125 3.795878 50 S 11.000764 3.004310 4.841746 51 Au 10.770369 3.307693 7.158950 52 Au 10.051720 5.227535 10.325821 53 S 10.636182 3.094998 9.493638 54 Au 14.007607 12.781750 4.005158 55 S 15.765944 13.967002 5.039083 56 Au 15.386977 13.913671 7.352596 57 Au 13.619176 12.693928 10.432445 58 S 15.404129 14.041371 9.693354 59 Au 5.626802 11.809058 3.661927 60 S 3.551309 12.416377 4.618228 61 Au 3.804551 12.353726 6.956028 62 Au 5.681657 11.885464 10.224606 63 S 3.624475 12.534874 9.287645 64 Au 9.983068 9.842812 6.918942 65 C 3.465439 8.979810 2.575423 66 C 7.392971 4.833624 2.044510 67 C 5.135251 8.474853 11.544220 68 C 6.896746 3.242828 10.207923 69 C 2.387001 11.284142 9.804754 70 C 3.357052 14.204717 4.248872 71 C 7.391459 9.556734 1.889122 72 C 8.348983 12.864798 12.056882 73 C 5.723246 15.583977 10.563962 74 C 11.370536 15.385979 11.622299 75 C 12.241220 15.914379 2.689926 76 C 6.802170 15.093857 2.402890 77 C 11.275236 12.380669 2.009498 78 C 15.517951 15.735974 4.619343 79 C 14.970013 15.784032 10.062007 80 C 13.134088 10.121099 12.436149 81 C 16.796879 10.713129 10.997359 82 C 13.471660 5.972220 11.893151 83 C 14.353932 4.636556 3.100267 84 C 16.307788 10.095896 2.825900 85 C 12.077158 7.669077 2.087657 86 C 9.517106 2.039363 4.353823 87 C 12.331803 2.670338 10.043448 88 C 10.153147 7.970066 12.338220 89 H 2.842787 8.283715 1.998863 90 H 4.413576 9.153772 2.058521 91 H 2.938108 9.931551 2.714190 92 H 6.623943 4.508297 1.332149 93 H 8.269985 4.176366 1.980141 94 H 7.696006 5.864106 1.832172 95 H 6.226017 8.402331 11.477791 96 H 4.755086 7.771275 12.296188 97 H 4.845677 9.501353 11.806128 98 H 7.629375 2.460442 9.975691 99 H 5.975693 2.792118 10.599729 100 H 7.322008 3.936826 10.940259 101 H 2.292583 11.348280 10.896074 102 H 2.687032 10.272108 9.511387 103 H 1.433620 11.552156 9.332457 104 H 2.423371 14.539400 4.718416 105 H 3.281098 14.313268 3.159372 106 H 4.202620 14.787572 4.631681 107 H 7.060035 8.880496 2.685810 108 H 8.360445 9.216644 1.502467 109 H 6.654803 9.584007 1.075923 110 H 8.408170 13.662633 11.304147 111 H 9.359673 12.626753 12.413359 112 H 7.716105 13.172731 12.899074 113 H 6.169664 14.845501 11.237505 114 H 4.680503 15.307470 10.364120 115 H 5.768428 16.584502 11.012783 116 H 10.886659 16.154551 12.238188 117 H 12.443116 15.342633 11.849800 118 H 10.921641 14.406870 11.813468 119 H 12.096735 16.878162 2.185528 120 H 11.661379 15.139080 2.183475 121 H 13.302300 15.637786 2.684598 122 H 5.776416 14.721969 2.290854 123 H 7.503777 14.323306 2.067891 124 H 6.935272 16.011013 1.814633 125 H 11.686694 13.031614 1.227846 126 H 10.790500 12.971532 2.794967 127 H 10.541513 11.691673 1.573222 128 H 15.614533 15.837056 3.530957 129 H 16.315993 16.305606 5.111989 130 H 14.538408 16.096209 4.953761 131 H 14.024667 16.075494 9.590988 132 H 15.790346 16.410077 9.688576 133 H 14.901060 15.885912 11.152423 134 H 12.475833 9.470909 13.025772 135 H 13.751613 10.718246 13.118498 136 H 13.768479 9.511297 11.778301 137 H 17.139442 11.732204 10.781159 138 H 17.594237 10.143657 11.491201 139 H 15.911381 10.758567 11.638927 140 H 12.745879 5.156160 12.006670 141 H 12.971137 6.926200 12.076194 142 H 14.302751 5.839388 12.597583 143 H 13.802512 3.691446 3.179490 144 H 15.318657 4.470268 2.604925 145 H 13.759586 5.361054 2.535783 146 H 16.505087 11.175068 2.800346 147 H 15.303985 9.898220 2.435674 148 H 17.059388 9.561685 2.230151 149 H 12.720906 7.712157 2.974378 150 H 11.967323 8.677653 1.670706 151 H 12.506895 6.998361 1.332396 152 H 8.592451 2.558468 4.628378 153 H 9.570661 1.068234 4.862354 154 H 9.560472 1.890219 3.267419 155 H 13.063018 3.418894 9.720282 156 H 12.577726 1.692615 9.609887 157 H 12.315531 2.596012 11.138101 158 H 11.120744 8.055697 11.837170 159 H 10.249764 7.404135 13.273664 160 H 9.750125 8.972639 12.533082 ---------------------------------------------------------------------- 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: 0.112849 Norm of Displacement of Cartesian Coordinates: 0.118926 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 230 -18979.0194883 -0.0000367 0.000433 0.023577 Step 230 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.366802E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.433033E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.235766E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609833Ha -20.4274227Ha 1.49E-02 101.4m 1 Ef -18978.602667Ha -20.4202568Ha 1.16E-02 101.4m 2 Ef -18978.610732Ha -20.4283217Ha 2.56E-03 101.4m 3 Ef -18978.609989Ha -20.4275791Ha 1.24E-03 101.4m 4 Ef -18978.609880Ha -20.4274700Ha 8.62E-04 101.5m 5 Ef -18978.609838Ha -20.4274281Ha 5.99E-04 101.5m 6 Ef -18978.609828Ha -20.4274176Ha 9.15E-05 101.5m 7 Ef -18978.609848Ha -20.4274375Ha 3.99E-05 101.5m 8 Ef -18978.609852Ha -20.4274422Ha 1.93E-05 101.5m 9 Ef -18978.609854Ha -20.4274438Ha 1.12E-05 101.6m 10 Ef -18978.609855Ha -20.4274445Ha 6.46E-06 101.6m 11 Ef -18978.609855Ha -20.4274452Ha 2.55E-06 101.6m 12 Ef -18978.609856Ha -20.4274456Ha 1.16E-06 101.6m 13 Ef -18978.609856Ha -20.4274457Ha 7.07E-07 101.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12002Ha -3.266eV 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 16.581400 20.935998 17.347737 -0.000017 -0.000157 0.000377 df S 14.505027 21.383797 21.427148 -0.000219 -0.000990 -0.000219 df Au 16.861547 20.814233 8.609180 0.000308 -0.000056 0.000272 df S 14.390181 21.296138 4.743665 0.000123 0.000038 0.000104 df Au 18.226075 24.035383 13.015198 -0.001612 -0.000543 -0.000523 df Au 21.986284 26.379060 16.031911 0.000153 0.001640 0.001576 df Au 13.904925 25.468091 10.217395 -0.000154 0.001368 0.000461 df Au 14.435939 15.472720 12.596953 0.000010 0.000704 -0.000274 df Au 10.498757 17.481510 15.596190 -0.003974 -0.002951 -0.000503 df Au 15.465742 11.014523 9.881191 -0.003845 -0.002921 -0.000257 df Au 23.377087 22.231370 13.236109 0.000509 0.000206 -0.000696 df Au 26.865921 19.850469 16.194981 -0.005813 0.001737 -0.000824 df Au 22.300138 26.481242 10.591514 -0.000593 -0.002714 -0.000280 df Au 27.532289 19.576196 10.901420 0.005729 -0.001683 0.000818 df Au 13.475884 20.865037 12.859681 0.000863 0.001422 -0.001021 df S 8.203053 15.231519 18.789954 0.000223 -0.000178 0.000597 df S 31.143674 18.043905 8.633408 0.000224 0.000020 -0.000055 df Au 23.831006 16.491574 13.225509 0.000819 0.002019 -0.000478 df Au 21.628243 19.208188 17.634411 0.000152 0.000126 -0.000430 df S 22.791806 21.262896 21.651581 -0.000293 -0.000123 0.000347 df Au 22.122567 19.483495 8.806859 -0.000009 -0.000334 -0.000052 df S 23.904145 21.501141 5.065526 0.000287 0.000273 -0.000148 df Au 23.437804 12.141747 16.337534 0.003636 -0.001941 0.002455 df S 22.117314 30.463200 8.379170 -0.000432 0.000103 0.000277 df S 21.154811 30.005793 18.629887 0.000231 0.000329 -0.000836 df Au 19.557398 12.957258 12.956194 -0.001082 0.000079 -0.001019 df S 26.742607 11.129822 19.256652 0.000774 -0.000013 -0.001033 df Au 24.019165 11.717395 10.892331 -0.005177 0.001870 -0.000406 df S 27.759650 9.844755 9.103049 0.000111 -0.000198 -0.000372 df S 31.064310 18.732839 17.728677 0.000233 0.000230 -0.000053 df Au 15.483592 10.766771 15.193226 0.003894 0.002661 0.000165 df S 12.244605 7.724315 16.304517 0.000282 -0.000029 0.000063 df S 12.650262 8.816726 7.058902 -0.000232 -0.000022 0.000038 df S 13.331525 29.336073 7.883409 0.000122 0.000183 -0.000214 df Au 17.536380 15.631429 17.270067 0.001493 -0.001587 -0.000640 df S 16.927245 13.439583 21.257552 -0.001002 0.000882 0.000584 df Au 18.378365 15.686181 8.484834 0.000083 0.000019 -0.000055 df S 19.661074 13.318239 4.731855 -0.000191 0.000062 -0.000118 df Au 13.625248 25.340329 15.555793 -0.000022 -0.001197 -0.000007 df Au 10.321460 17.830635 10.244588 0.003931 0.002665 0.000235 df S 7.023954 15.605540 8.025402 -0.000071 -0.000183 -0.000126 df S 12.445411 29.562477 16.907954 0.000072 0.000134 0.000316 df Au 10.225462 11.485046 17.547203 -0.000405 0.000252 -0.000439 df Au 9.877826 12.264006 7.476831 -0.000001 0.000034 0.000090 df Au 16.792191 29.713368 17.831671 -0.000035 -0.000226 -0.000407 df Au 17.723851 29.872453 8.180585 0.000230 0.000193 0.000018 df Au 28.852975 14.981114 18.635848 -0.000568 -0.000241 -0.000036 df Au 29.354065 13.977288 8.742561 -0.000139 0.000192 0.000174 df Au 20.249749 9.633722 7.176836 0.000242 -0.000085 0.000115 df S 20.784715 5.670091 9.150717 -0.000016 -0.000175 -0.000144 df Au 20.353659 6.244866 13.529590 -0.000105 0.000057 0.000208 df Au 18.997461 9.878957 19.510913 -0.000028 -0.000131 0.000127 df S 20.100742 5.847951 17.941602 0.000067 0.000016 -0.000236 df Au 26.467758 24.156543 7.566790 0.000013 -0.000059 0.000055 df S 29.788923 26.396393 9.523773 -0.000077 0.000042 -0.000126 df Au 29.073385 26.296264 13.895671 0.000030 -0.000147 0.000082 df Au 25.733647 23.989775 19.714195 0.000015 -0.000285 -0.000062 df S 29.107530 26.535865 18.319404 0.000131 0.000253 -0.000088 df Au 10.634000 22.316704 6.916233 0.000218 -0.000160 -0.000174 df S 6.712060 23.466762 8.723425 -0.000078 0.000224 -0.000131 df Au 7.190517 23.344830 13.142711 -0.000198 -0.000095 0.000212 df Au 10.735011 22.456875 19.326760 0.000105 0.001198 -0.000342 df S 6.850747 23.685061 17.550305 0.000400 -0.000710 0.000274 df Au 18.864603 18.602658 13.072698 0.000365 -0.001570 0.002602 df C 6.545348 16.970307 4.870388 0.000148 0.000002 -0.000013 df C 13.967954 9.143800 3.862528 0.000072 0.000044 -0.000115 df C 9.715648 16.011480 21.815703 0.000024 -0.000002 -0.000194 df C 13.042116 6.118381 19.279326 0.000028 0.000039 0.000058 df C 4.514111 21.317738 18.522193 -0.000136 -0.000112 0.000005 df C 6.349274 26.847933 8.030208 -0.000190 -0.000073 0.000014 df C 13.966002 18.057384 3.570620 -0.000019 0.000084 -0.000075 df C 15.782346 24.306564 22.792323 -0.000124 0.000812 0.000468 df C 10.812064 29.445764 19.969415 -0.000069 0.000103 0.000143 df C 21.486081 29.076382 21.960534 0.000044 0.000148 0.000190 df C 23.137411 30.074573 5.077323 0.000085 -0.000035 -0.000305 df C 12.857398 28.521885 4.537723 0.000003 0.000011 0.000021 df C 21.300514 23.402656 3.797851 0.000083 0.000122 -0.000037 df C 29.319665 29.739067 8.731542 -0.000023 -0.000111 -0.000021 df C 28.288324 29.828044 19.021831 0.000125 0.000042 0.000020 df C 24.814509 19.132237 23.504160 0.000179 0.000325 0.000056 df C 31.741658 20.247705 20.776105 0.000149 -0.000083 -0.000056 df C 25.455306 11.291244 22.474983 0.000498 0.000183 0.000168 df C 27.127956 8.743626 5.874669 0.000022 -0.000042 0.000105 df C 30.805665 19.070571 5.332144 0.000037 -0.000098 -0.000159 df C 22.830514 14.489767 3.951563 -0.000075 0.000131 0.000053 df C 17.977397 3.853091 8.227022 0.000032 0.000072 -0.000006 df C 23.306596 5.049030 18.978947 -0.000047 0.000186 0.000136 df C 19.189726 15.064010 23.311357 0.000119 0.000087 -0.000029 df H 5.376681 15.650165 3.777939 0.000006 0.000003 -0.000036 df H 8.338037 17.306686 3.898099 -0.000035 0.000041 0.000008 df H 5.541133 18.764957 5.130631 -0.000079 0.000003 0.000000 df H 12.514513 8.530544 2.515966 -0.000014 0.000013 0.000022 df H 15.625748 7.902677 3.738176 -0.000045 -0.000023 -0.000002 df H 14.539267 11.092282 3.464934 -0.000017 0.000002 0.000022 df H 11.777023 15.878752 21.687063 -0.000009 -0.000015 0.000027 df H 9.003213 14.681856 23.239677 -0.000036 0.000068 0.000045 df H 9.165741 17.950530 22.310735 -0.000028 0.000003 0.000008 df H 14.426200 4.640865 18.836308 -0.000025 -0.000009 -0.000003 df H 11.302516 5.265624 20.020831 -0.000007 -0.000030 0.000003 df H 13.847291 7.427558 20.664585 -0.000026 0.000011 -0.000006 df H 4.333992 21.434710 20.584709 -0.000011 -0.000005 -0.000008 df H 5.083159 19.406707 17.964839 0.000043 -0.000041 0.000011 df H 2.711478 21.823142 17.630929 0.000010 -0.000018 0.000039 df H 4.584882 27.480386 8.917572 -0.000002 -0.000062 0.000004 df H 6.206650 27.056713 5.971707 0.000035 -0.000001 0.000010 df H 7.947796 27.946240 8.756715 0.000003 -0.000017 0.000002 df H 13.339993 16.781787 5.078181 0.000014 -0.000020 0.000006 df H 15.796073 17.412753 2.838888 0.000022 -0.000023 0.000061 df H 12.572437 18.107903 2.035114 -0.000040 -0.000008 0.000033 df H 15.893295 25.816299 21.372532 0.000112 -0.000173 -0.000057 df H 17.691692 23.849700 23.462791 0.000042 -0.000083 -0.000087 df H 14.587737 24.882656 24.386812 0.000039 -0.000150 -0.000022 df H 11.658423 28.052362 21.242776 0.000010 -0.000031 -0.000028 df H 8.842642 28.919974 19.591295 0.000039 -0.000001 -0.000042 df H 10.894256 31.337787 20.814452 -0.000046 -0.000005 -0.000110 df H 20.573927 30.529132 23.125612 -0.000017 -0.000023 -0.000052 df H 23.512990 28.991522 22.389898 -0.000026 -0.000049 -0.000058 df H 20.636199 27.226652 22.320445 0.000011 -0.000029 -0.000001 df H 22.868771 31.896125 4.123346 0.000002 -0.000014 0.000030 df H 22.039686 28.611429 4.119493 -0.000023 0.000029 0.000011 df H 25.141350 29.547838 5.070523 0.000011 0.000009 0.000032 df H 10.918684 27.820088 4.324782 0.000000 0.000041 -0.000017 df H 14.182875 27.064639 3.906375 -0.000007 0.000002 0.000021 df H 13.110803 30.253853 3.424521 0.000006 -0.000007 -0.000017 df H 22.076689 24.634652 2.321643 0.000041 -0.000051 0.000007 df H 20.383562 24.516169 5.283787 -0.000019 -0.000031 0.000000 df H 19.915485 22.100108 2.971637 -0.000080 -0.000013 0.000038 df H 29.502204 29.931137 6.674789 0.000053 -0.000005 0.000013 df H 30.828047 30.815787 9.661848 0.000032 0.000009 0.000023 df H 27.468585 30.419686 9.363572 0.000040 -0.000002 0.000019 df H 26.500933 30.380193 18.134437 0.000039 -0.000011 0.000002 df H 29.837697 31.012287 18.316597 0.000025 -0.000048 0.000022 df H 28.159812 30.016735 21.082902 -0.000025 -0.000049 0.000010 df H 23.570936 17.906303 24.622060 0.000001 -0.000101 -0.000057 df H 25.980435 20.264690 24.791008 -0.000076 -0.000032 -0.000006 df H 26.013607 17.977796 22.263357 -0.000106 -0.000119 -0.000014 df H 32.385145 22.175019 20.368157 -0.000040 0.000018 0.000013 df H 33.251029 19.173791 21.707770 -0.000009 -0.000002 0.000007 df H 30.069409 20.330544 21.990434 -0.000068 0.000063 0.000005 df H 24.080440 9.752008 22.688925 -0.000197 0.000081 -0.000039 df H 24.513381 13.096123 22.820652 -0.000249 -0.000136 -0.000053 df H 27.024182 11.037170 23.807815 -0.000021 -0.000057 -0.000043 df H 26.086986 6.957668 6.031647 -0.000008 0.000016 0.000004 df H 28.951595 8.426776 4.940623 -0.000024 0.000020 -0.000012 df H 26.004425 10.107348 4.801312 -0.000025 -0.000013 0.000004 df H 31.177042 21.110035 5.280360 -0.000040 0.000020 0.000016 df H 28.907933 18.694089 4.598336 -0.000010 0.000018 0.000021 df H 32.224975 18.059988 4.206014 0.000024 0.000019 0.000040 df H 24.045335 14.570878 5.628464 0.000020 -0.000014 0.000010 df H 22.622392 16.395961 3.164381 0.000003 -0.000002 0.000005 df H 23.644032 13.223344 2.524246 0.000070 -0.000005 0.000035 df H 16.232121 4.837452 8.745965 0.000052 -0.000005 -0.000064 df H 18.074553 2.016810 9.186215 0.000038 0.000001 -0.000038 df H 18.060166 3.572943 6.173836 0.000108 -0.000029 -0.000027 df H 24.686268 6.464357 18.365310 -0.000046 -0.000084 -0.000034 df H 23.772353 3.200948 18.161239 0.000021 -0.000012 -0.000029 df H 23.278919 4.911271 21.047795 -0.000028 -0.000057 -0.000009 df H 21.016801 15.229552 22.362340 -0.000039 -0.000062 0.000011 df H 19.376547 13.995088 25.079137 -0.000007 -0.000024 0.000013 df H 18.425581 16.957474 23.680231 -0.000019 -0.000055 0.000013 df binding energy -20.8371149Ha -567.00699eV -13075.748kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1584597Ha Electrostatic = 5.0767352Ha Exchange-correlation = 7.3483564Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4096691Ha ===================== Total DFT-D energy = -18979.0195249Ha Total Energy Binding E Time Iter Ef -18979.019525Ha -20.8371149Ha 101.8m 15 Df binding energy extrapolated to T=0K -20.8371149 Ha -567.00699 eV Evaluating last optimization step: Predicted energy change = -0.221E-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 8.774499 11.078853 9.180027 2 S 7.675730 11.315818 11.338758 3 Au 8.922746 11.014418 4.555782 4 S 7.614956 11.269431 2.510239 5 Au 9.644823 12.718977 6.887346 6 Au 11.634641 13.959197 8.483722 7 Au 7.358170 13.477134 5.406813 8 Au 7.639170 8.187811 6.666021 9 Au 5.555703 9.250817 8.253148 10 Au 8.184118 5.828635 5.228901 11 Au 12.370622 11.764334 7.004247 12 Au 14.216833 10.504416 8.570015 13 Au 11.800725 14.013270 5.604788 14 Au 14.569460 10.359277 5.768783 15 Au 7.131131 11.041302 6.805050 16 S 4.340869 8.060173 9.943215 17 S 16.480523 9.548423 4.568603 18 Au 12.610825 8.726965 6.998638 19 Au 11.445174 10.164536 9.331728 20 S 12.060904 11.251840 11.457523 21 Au 11.706758 10.310222 4.660389 22 S 12.649529 11.377914 2.680561 23 Au 12.402752 6.425136 8.645451 24 S 11.703978 16.120431 4.434066 25 S 11.194644 15.878382 9.858512 26 Au 10.349330 6.856686 6.856123 27 S 14.151578 5.889648 10.190181 28 Au 12.710395 6.200578 5.763973 29 S 14.689774 5.209620 4.817126 30 S 16.438525 9.912991 9.381612 31 Au 8.193564 5.697530 8.039909 32 S 6.479566 4.087532 8.627979 33 S 6.694231 4.665610 3.735410 34 S 7.054739 15.523981 4.171720 35 Au 9.279853 8.271796 9.138926 36 S 8.957512 7.111921 11.249012 37 Au 9.725412 8.300770 4.489981 38 S 10.404192 7.047709 2.503990 39 Au 7.210171 13.409524 8.231771 40 Au 5.461882 9.435566 5.421202 41 S 3.716917 8.258096 4.246860 42 S 6.585828 15.643789 8.947304 43 Au 5.411081 6.077624 9.285580 44 Au 5.227120 6.489833 3.956569 45 Au 8.886045 15.723637 9.436114 46 Au 9.379058 15.807821 4.328979 47 Au 15.268337 7.927664 9.861666 48 Au 15.533502 7.396462 4.626364 49 Au 10.715706 5.097946 3.797818 50 S 10.998798 3.000483 4.842351 51 Au 10.770693 3.304641 7.159551 52 Au 10.053023 5.227719 10.324731 53 S 10.636854 3.094603 9.494287 54 Au 14.006134 12.783092 4.004173 55 S 15.763619 13.968370 5.039764 56 Au 15.384973 13.915384 7.353272 57 Au 13.617659 12.694842 10.432303 58 S 15.403041 14.042175 9.694211 59 Au 5.627271 11.809491 3.659913 60 S 3.551869 12.418076 4.616238 61 Au 3.805058 12.353552 6.954823 62 Au 5.680723 11.883667 10.227281 63 S 3.625259 12.533594 9.287221 64 Au 9.982718 9.844102 6.917774 65 C 3.463649 8.980300 2.577298 66 C 7.391523 4.838691 2.043962 67 C 5.141299 8.472910 11.544373 68 C 6.901590 3.237708 10.202180 69 C 2.388765 11.280861 9.801523 70 C 3.359891 14.207314 4.249403 71 C 7.390490 9.555556 1.889491 72 C 8.351658 12.862480 12.061178 73 C 5.721498 15.582027 10.567359 74 C 11.369944 15.386559 11.621014 75 C 12.243790 15.914779 2.686804 76 C 6.803842 15.093131 2.401260 77 C 11.271747 12.384152 2.009736 78 C 15.515299 15.737237 4.620533 79 C 14.969536 15.784321 10.065920 80 C 13.131273 10.124344 12.437866 81 C 16.796962 10.714624 10.994241 82 C 13.470368 5.975069 11.893249 83 C 14.355496 4.626928 3.108741 84 C 16.301656 10.091712 2.821649 85 C 12.081388 7.667655 2.091077 86 C 9.513229 2.038968 4.353553 87 C 12.333319 2.671832 10.043226 88 C 10.154766 7.971531 12.335839 89 H 2.845217 8.281711 1.999199 90 H 4.412299 9.158304 2.062785 91 H 2.932241 9.929988 2.715013 92 H 6.622395 4.514170 1.331392 93 H 8.268790 4.181917 1.978158 94 H 7.693849 5.869783 1.833564 95 H 6.232132 8.402674 11.476300 96 H 4.764295 7.769304 12.297908 97 H 4.850301 9.499012 11.806332 98 H 7.634016 2.455840 9.967745 99 H 5.981034 2.786448 10.594567 100 H 7.327671 3.930494 10.935228 101 H 2.293450 11.342760 10.892959 102 H 2.689892 10.269587 9.506584 103 H 1.434852 11.548309 9.329886 104 H 2.426215 14.541994 4.718976 105 H 3.284418 14.317796 3.160091 106 H 4.205793 14.788514 4.633854 107 H 7.059220 8.880539 2.687257 108 H 8.358922 9.214432 1.502275 109 H 6.653047 9.582289 1.076936 110 H 8.410370 13.661397 11.309857 111 H 9.362040 12.620718 12.415974 112 H 7.719498 13.167334 12.904945 113 H 6.169372 14.844671 11.241193 114 H 4.679324 15.303791 10.367267 115 H 5.764992 16.583242 11.014533 116 H 10.887253 16.155321 12.237547 117 H 12.442538 15.341653 11.848224 118 H 10.920206 14.407724 11.811471 119 H 12.101632 16.878703 2.181981 120 H 11.662900 15.140516 2.179942 121 H 13.304229 15.636042 2.683205 122 H 5.777919 14.721756 2.288576 123 H 7.505254 14.321990 2.067165 124 H 6.937938 16.009650 1.812178 125 H 11.682481 13.036097 1.228560 126 H 10.786517 12.973398 2.796060 127 H 10.538821 11.694874 1.572523 128 H 15.611894 15.838875 3.532146 129 H 16.313500 16.307012 5.112830 130 H 14.535749 16.097405 4.954989 131 H 14.023690 16.076506 9.596331 132 H 15.789429 16.410996 9.692726 133 H 14.901531 15.884172 11.156591 134 H 12.473202 9.475607 13.029433 135 H 13.748254 10.723612 13.118836 136 H 13.765808 9.513440 11.781261 137 H 17.137481 11.734515 10.778365 138 H 17.595687 10.146333 11.487257 139 H 15.912046 10.758461 11.636836 140 H 12.742820 5.160540 12.006462 141 H 12.971923 6.930170 12.076169 142 H 14.300581 5.840619 12.598553 143 H 13.804638 3.681839 3.191810 144 H 15.320524 4.459258 2.614465 145 H 13.760949 5.348578 2.540745 146 H 16.498180 11.170949 2.794246 147 H 15.297420 9.892486 2.433335 148 H 17.052722 9.556934 2.225727 149 H 12.724243 7.710577 2.978455 150 H 11.971254 8.676369 1.674518 151 H 12.511883 6.997493 1.335773 152 H 8.589669 2.559869 4.628165 153 H 9.564641 1.067250 4.861135 154 H 9.557028 1.890720 3.267053 155 H 13.063410 3.420791 9.718503 156 H 12.579787 1.693869 9.610514 157 H 12.318673 2.598932 11.138013 158 H 11.121612 8.059132 11.833641 159 H 10.253627 7.405882 13.271308 160 H 9.750398 8.973509 12.531039 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.241E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.127643 Norm of Displacement of Cartesian Coordinates: 0.130462 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 231 -18979.0195249 -0.0000366 0.000321 0.025154 Step 231 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.366395E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.321194E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.251538E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609809Ha -20.4273988Ha 1.49E-02 101.8m 1 Ef -18978.602652Ha -20.4202418Ha 1.16E-02 101.8m 2 Ef -18978.610717Ha -20.4283069Ha 2.56E-03 101.9m 3 Ef -18978.609975Ha -20.4275647Ha 1.24E-03 101.9m 4 Ef -18978.609866Ha -20.4274556Ha 8.62E-04 101.9m 5 Ef -18978.609824Ha -20.4274138Ha 5.99E-04 101.9m 6 Ef -18978.609814Ha -20.4274035Ha 9.15E-05 101.9m 7 Ef -18978.609833Ha -20.4274234Ha 3.99E-05 102.0m 8 Ef -18978.609838Ha -20.4274281Ha 1.93E-05 102.0m 9 Ef -18978.609840Ha -20.4274296Ha 1.11E-05 102.0m 10 Ef -18978.609840Ha -20.4274303Ha 6.48E-06 102.0m 11 Ef -18978.609841Ha -20.4274311Ha 2.55E-06 102.0m 12 Ef -18978.609842Ha -20.4274315Ha 1.15E-06 102.1m 13 Ef -18978.609842Ha -20.4274316Ha 7.01E-07 102.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12002Ha -3.266eV 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 16.582080 20.940618 17.346826 -0.000007 -0.000144 0.000326 df S 14.503592 21.382811 21.426286 -0.000296 -0.001111 -0.000287 df Au 16.855247 20.812494 8.606894 0.000211 -0.000068 0.000162 df S 14.389329 21.294905 4.740137 0.000281 0.000117 0.000095 df Au 18.224674 24.038266 13.012045 -0.001734 -0.000516 -0.000528 df Au 21.982991 26.387111 16.027181 0.000115 0.001729 0.001576 df Au 13.905075 25.469921 10.214905 -0.000089 0.001432 0.000427 df Au 14.435444 15.475663 12.597605 0.000062 0.000667 -0.000211 df Au 10.499429 17.481008 15.598781 -0.003972 -0.002967 -0.000530 df Au 15.466459 11.017614 9.881835 -0.003862 -0.002901 -0.000169 df Au 23.376944 22.237134 13.231514 0.000619 0.000097 -0.000719 df Au 26.863888 19.855160 16.189757 -0.005965 0.001764 -0.000930 df Au 22.297778 26.489071 10.588801 -0.000557 -0.002604 -0.000309 df Au 27.530511 19.581642 10.896052 0.005799 -0.001673 0.000745 df Au 13.475016 20.868151 12.862012 0.000924 0.001510 -0.000919 df S 8.211607 15.223939 18.794223 0.000316 -0.000263 0.000694 df S 31.135421 18.040573 8.626058 0.000194 -0.000020 0.000029 df Au 23.832383 16.494870 13.222208 0.000886 0.001929 -0.000441 df Au 21.628135 19.211402 17.632016 0.000168 0.000148 -0.000318 df S 22.788739 21.264989 21.648198 -0.000336 -0.000196 0.000250 df Au 22.117953 19.487018 8.804681 -0.000051 -0.000392 0.000001 df S 23.895380 21.509495 5.062814 0.000235 0.000373 -0.000170 df Au 23.441944 12.149511 16.337635 0.003621 -0.001818 0.002350 df S 22.117348 30.468625 8.372527 -0.000341 0.000073 0.000196 df S 21.155144 30.010783 18.630853 0.000376 0.000414 -0.000887 df Au 19.558422 12.964487 12.957944 -0.001133 0.000183 -0.001005 df S 26.744598 11.130262 19.258223 0.000884 -0.000090 -0.000958 df Au 24.019577 11.717811 10.895956 -0.005134 0.001909 -0.000371 df S 27.760627 9.839305 9.115028 0.000104 -0.000179 -0.000410 df S 31.062595 18.734922 17.724285 0.000349 0.000261 -0.000111 df Au 15.486027 10.768698 15.191079 0.003810 0.002651 0.000078 df S 12.252954 7.719283 16.299292 0.000388 -0.000075 0.000088 df S 12.650955 8.821611 7.057550 -0.000158 -0.000156 0.000003 df S 13.331065 29.335795 7.878197 0.000085 0.000188 -0.000209 df Au 17.534092 15.636695 17.269846 0.001478 -0.001520 -0.000641 df S 16.931794 13.438360 21.254072 -0.000914 0.000826 0.000583 df Au 18.377577 15.686396 8.484778 0.000030 0.000068 0.000087 df S 19.670069 13.314718 4.735533 -0.000128 -0.000047 -0.000114 df Au 13.626262 25.342564 15.555133 0.000102 -0.001138 -0.000115 df Au 10.317444 17.835279 10.248559 0.003827 0.002616 0.000187 df S 7.019712 15.609856 8.032355 -0.000129 0.000009 0.000055 df S 12.443778 29.559011 16.915613 0.000123 -0.000011 0.000281 df Au 10.233921 11.480178 17.546863 -0.000479 0.000403 -0.000463 df Au 9.875129 12.267210 7.481119 0.000014 -0.000036 0.000060 df Au 16.790576 29.713366 17.836494 -0.000205 -0.000282 -0.000374 df Au 17.722774 29.874174 8.175994 0.000046 0.000150 0.000066 df Au 28.853554 14.982416 18.635035 -0.000568 -0.000260 0.000041 df Au 29.349960 13.972773 8.743550 -0.000140 0.000211 0.000201 df Au 20.253471 9.630489 7.180666 0.000236 -0.000002 0.000053 df S 20.780701 5.663871 9.152464 -0.000044 -0.000227 -0.000084 df Au 20.355873 6.237689 13.531421 -0.000021 0.000064 0.000204 df Au 19.004136 9.879866 19.507855 0.000017 -0.000130 0.000119 df S 20.104251 5.846491 17.943852 -0.000076 0.000050 -0.000187 df Au 26.462873 24.160600 7.564474 0.000026 -0.000119 0.000026 df S 29.783806 26.400036 9.523494 -0.000110 0.000082 -0.000091 df Au 29.069778 26.301187 13.895427 0.000061 -0.000139 0.000025 df Au 25.731866 23.992606 19.712744 0.000077 -0.000202 -0.000059 df S 29.105522 26.538707 18.319640 0.000088 0.000237 -0.000059 df Au 10.632578 22.317625 6.912283 0.000146 -0.000157 -0.000153 df S 6.711196 23.470840 8.718042 -0.000090 0.000157 -0.000201 df Au 7.190272 23.344539 13.138095 -0.000242 -0.000155 0.000192 df Au 10.730571 22.453724 19.328897 -0.000046 0.000978 -0.000154 df S 6.848213 23.683821 17.546844 0.000301 -0.000538 0.000326 df Au 18.864184 18.605497 13.070731 0.000363 -0.001684 0.002527 df C 6.539989 16.971931 4.875556 0.000063 -0.000024 -0.000132 df C 13.967914 9.156175 3.861636 0.000054 0.000052 -0.000120 df C 9.726667 16.006877 21.817064 -0.000077 -0.000052 -0.000282 df C 13.053441 6.109337 19.270798 0.000040 -0.000049 -0.000017 df C 4.515457 21.310088 18.511016 0.000081 -0.000010 -0.000115 df C 6.356689 26.854375 8.029847 -0.000056 0.000001 -0.000032 df C 13.962961 18.054652 3.570824 -0.000030 0.000035 0.000020 df C 15.784531 24.303412 22.797190 0.000214 0.001178 0.000466 df C 10.812833 29.440243 19.978748 -0.000131 0.000112 0.000253 df C 21.487239 29.075630 21.960017 -0.000057 0.000076 0.000166 df C 23.142495 30.075698 5.072915 0.000218 -0.000029 -0.000265 df C 12.861605 28.518570 4.532731 0.000063 0.000016 0.000082 df C 21.289115 23.409841 3.799512 0.000033 0.000140 0.000043 df C 29.315477 29.742602 8.731460 -0.000053 -0.000162 0.000098 df C 28.287378 29.829985 19.027271 0.000128 0.000051 0.000028 df C 24.810300 19.137037 23.505865 0.000162 0.000117 0.000013 df C 31.738950 20.248332 20.772665 0.000101 -0.000127 -0.000080 df C 25.453043 11.294638 22.474442 0.000184 0.000118 -0.000062 df C 27.132166 8.723935 5.891122 0.000015 -0.000066 0.000133 df C 30.790049 19.062692 5.323833 0.000010 0.000010 -0.000150 df C 22.839800 14.487732 3.957571 0.000035 0.000075 0.000008 df C 17.969212 3.853077 8.228903 -0.000001 0.000047 -0.000025 df C 23.311400 5.048753 18.978831 -0.000046 0.000095 0.000071 df C 19.189947 15.067624 23.307795 0.000009 0.000013 -0.000071 df H 5.379071 15.646602 3.781199 0.000048 -0.000006 -0.000046 df H 8.333234 17.316014 3.906963 -0.000025 0.000092 0.000035 df H 5.528279 18.762700 5.133933 -0.000065 0.000007 0.000004 df H 12.514905 8.544546 2.513919 -0.000005 0.000016 0.000030 df H 15.626640 7.916529 3.734669 -0.000046 -0.000025 -0.000003 df H 14.537762 11.105971 3.468211 -0.000011 0.000003 0.000024 df H 11.788251 15.879689 21.685454 0.000003 0.000014 0.000034 df H 9.020704 14.675909 23.242964 -0.000010 0.000084 0.000049 df H 9.173134 17.944776 22.312685 -0.000014 0.000017 0.000003 df H 14.437111 4.632624 18.824227 -0.000020 0.000023 -0.000006 df H 11.314626 5.256294 20.013854 -0.000015 -0.000003 0.000032 df H 13.860362 7.416683 20.656886 -0.000031 0.000019 0.000006 df H 4.332623 21.420827 20.573772 -0.000055 -0.000036 0.000021 df H 5.088392 19.401429 17.949423 0.000025 -0.000068 0.000004 df H 2.711633 21.812974 17.620471 -0.000043 -0.000053 0.000076 df H 4.592929 27.489015 8.917086 -0.000021 -0.000055 -0.000004 df H 6.214924 27.066873 5.971705 -0.000018 -0.000004 0.000019 df H 7.956864 27.947829 8.759643 -0.000022 -0.000033 0.000035 df H 13.337705 16.780979 5.080242 0.000003 -0.000007 -0.000005 df H 15.792057 17.409094 2.837326 0.000021 -0.000013 0.000015 df H 12.568030 18.103992 2.036418 -0.000042 -0.000015 0.000012 df H 15.894150 25.815636 21.380301 0.000023 -0.000221 -0.000043 df H 17.692875 23.841014 23.466403 -0.000024 -0.000184 -0.000002 df H 14.590755 24.875413 24.393896 0.000028 -0.000192 0.000011 df H 11.662964 28.048860 21.251790 0.000042 -0.000030 -0.000036 df H 8.843921 28.911562 19.602326 0.000053 0.000010 -0.000045 df H 10.892910 31.333153 20.821784 -0.000050 0.000000 -0.000161 df H 20.578117 30.528200 23.127744 0.000027 0.000002 -0.000046 df H 23.514187 28.987346 22.388989 -0.000000 -0.000038 -0.000016 df H 20.635228 27.226522 22.317517 0.000036 -0.000023 -0.000012 df H 22.878408 31.896921 4.116848 -0.000003 -0.000014 0.000016 df H 22.043423 28.613838 4.114559 -0.000034 0.000018 0.000007 df H 25.145206 29.544946 5.069738 -0.000023 0.000007 0.000037 df H 10.923107 27.816490 4.317754 -0.000025 0.000029 -0.000019 df H 14.187814 27.060894 3.903724 -0.000004 -0.000001 -0.000006 df H 13.116535 30.249429 3.418042 0.000019 -0.000007 -0.000037 df H 22.062449 24.644596 2.324095 0.000023 -0.000064 -0.000028 df H 20.370986 24.519760 5.287309 -0.000014 -0.000052 -0.000001 df H 19.906707 22.105885 2.971301 -0.000019 -0.000023 -0.000006 df H 29.497468 29.934931 6.674559 0.000066 0.000021 -0.000012 df H 30.825126 30.818836 9.660285 0.000059 0.000016 -0.000031 df H 27.464855 30.424243 9.363732 0.000025 -0.000008 -0.000004 df H 26.498777 30.383263 18.142982 0.000026 -0.000015 0.000014 df H 29.835670 31.015327 18.321638 0.000010 -0.000049 0.000029 df H 28.161674 30.015702 21.088800 -0.000007 -0.000058 0.000018 df H 23.566468 17.915359 24.628288 -0.000002 -0.000033 0.000041 df H 25.976426 20.273025 24.789613 -0.000088 -0.000002 0.000019 df H 26.009443 17.980587 22.267197 -0.000098 -0.000036 -0.000024 df H 32.378026 22.177682 20.366843 -0.000035 0.000047 0.000031 df H 33.251248 19.176707 21.702306 -0.000007 -0.000003 0.000021 df H 30.067751 20.326035 21.988790 -0.000055 0.000046 0.000025 df H 24.075456 9.758037 22.688299 -0.000103 0.000038 0.000005 df H 24.517528 13.102886 22.820310 -0.000114 -0.000063 0.000006 df H 27.020311 11.037518 23.809047 0.000011 -0.000029 0.000018 df H 26.091949 6.938202 6.055440 0.000003 0.000017 0.000016 df H 28.956865 8.403782 4.960262 -0.000029 0.000013 -0.000008 df H 26.009117 10.082194 4.810198 -0.000025 -0.000008 -0.000004 df H 31.160847 21.102066 5.268378 -0.000021 -0.000003 0.000022 df H 28.890998 18.683765 4.594727 -0.000008 -0.000030 0.000006 df H 32.206983 18.050579 4.195984 0.000015 -0.000001 0.000024 df H 24.053468 14.568735 5.635315 -0.000010 0.000015 0.000024 df H 22.630600 16.394304 3.171451 -0.000013 0.000015 0.000007 df H 23.653754 13.222568 2.529514 0.000016 0.000027 0.000014 df H 16.226283 4.840413 8.749768 0.000062 -0.000006 -0.000058 df H 18.063544 2.015582 9.185991 0.000041 -0.000008 -0.000048 df H 18.050710 3.575081 6.175395 0.000119 -0.000021 -0.000023 df H 24.689916 6.463959 18.362050 -0.000042 -0.000049 -0.000008 df H 23.776335 3.199510 18.163450 0.000009 -0.000007 -0.000021 df H 23.286977 4.914810 21.048034 0.000004 -0.000026 0.000015 df H 21.016485 15.240005 22.358733 -0.000018 -0.000014 0.000003 df H 19.380479 13.999152 25.075586 -0.000000 -0.000027 0.000040 df H 18.420649 16.959069 23.676977 0.000002 -0.000028 -0.000012 df binding energy -20.8371554Ha -567.00809eV -13075.774kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1665221Ha Electrostatic = 5.0852507Ha Exchange-correlation = 7.3479175Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4097237Ha ===================== Total DFT-D energy = -18979.0195655Ha Total Energy Binding E Time Iter Ef -18979.019565Ha -20.8371554Ha 102.2m 15 Df binding energy extrapolated to T=0K -20.8371554 Ha -567.00809 eV Evaluating last optimization step: Predicted energy change = -0.241E-04 Ha Actual energy change = -0.406E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.774859 11.081298 9.179545 2 S 7.674970 11.315296 11.338302 3 Au 8.919413 11.013497 4.554572 4 S 7.614505 11.268778 2.508372 5 Au 9.644082 12.720503 6.885678 6 Au 11.632898 13.963458 8.481219 7 Au 7.358249 13.478102 5.405495 8 Au 7.638908 8.189368 6.666366 9 Au 5.556059 9.250551 8.254520 10 Au 8.184497 5.830270 5.229242 11 Au 12.370546 11.767384 7.001815 12 Au 14.215757 10.506898 8.567250 13 Au 11.799476 14.017412 5.603352 14 Au 14.568519 10.362159 5.765942 15 Au 7.130672 11.042950 6.806283 16 S 4.345395 8.056161 9.945474 17 S 16.476155 9.546660 4.564713 18 Au 12.611554 8.728710 6.996891 19 Au 11.445116 10.166236 9.330461 20 S 12.059282 11.252948 11.455733 21 Au 11.704316 10.312086 4.659237 22 S 12.644891 11.382335 2.679126 23 Au 12.404943 6.429244 8.645504 24 S 11.703996 16.123302 4.430551 25 S 11.194820 15.881023 9.859023 26 Au 10.349871 6.860511 6.857049 27 S 14.152632 5.889881 10.191013 28 Au 12.710613 6.200798 5.765892 29 S 14.690291 5.206736 4.823465 30 S 16.437617 9.914094 9.379288 31 Au 8.194853 5.698550 8.038773 32 S 6.483984 4.084869 8.625214 33 S 6.694597 4.668196 3.734695 34 S 7.054496 15.523834 4.168962 35 Au 9.278642 8.274582 9.138809 36 S 8.959919 7.111274 11.247170 37 Au 9.724995 8.300883 4.489951 38 S 10.408952 7.045845 2.505936 39 Au 7.210707 13.410707 8.231422 40 Au 5.459756 9.438023 5.423304 41 S 3.714671 8.260380 4.250539 42 S 6.584964 15.641955 8.951357 43 Au 5.415558 6.075049 9.285400 44 Au 5.225693 6.491528 3.958838 45 Au 8.885190 15.723636 9.438666 46 Au 9.378488 15.808732 4.326550 47 Au 15.268643 7.928353 9.861236 48 Au 15.531330 7.394073 4.626887 49 Au 10.717675 5.096235 3.799845 50 S 10.996674 2.997192 4.843275 51 Au 10.771864 3.300843 7.160520 52 Au 10.056556 5.228200 10.323112 53 S 10.638711 3.093830 9.495477 54 Au 14.003549 12.785239 4.002947 55 S 15.760911 13.970298 5.039616 56 Au 15.383064 13.917989 7.353143 57 Au 13.616717 12.696340 10.431535 58 S 15.401979 14.043679 9.694336 59 Au 5.626518 11.809979 3.657823 60 S 3.551412 12.420234 4.613389 61 Au 3.804928 12.353398 6.952380 62 Au 5.678374 11.881999 10.228412 63 S 3.623918 12.532938 9.285390 64 Au 9.982496 9.845605 6.916733 65 C 3.460813 8.981159 2.580033 66 C 7.391502 4.845239 2.043490 67 C 5.147130 8.470474 11.545093 68 C 6.907583 3.232922 10.197667 69 C 2.389477 11.276813 9.795608 70 C 3.363815 14.210723 4.249212 71 C 7.388881 9.554111 1.889599 72 C 8.352814 12.860812 12.063753 73 C 5.721905 15.579106 10.572298 74 C 11.370557 15.386161 11.620741 75 C 12.246481 15.915374 2.684471 76 C 6.806068 15.091377 2.398618 77 C 11.265715 12.387954 2.010615 78 C 15.513082 15.739107 4.620490 79 C 14.969036 15.785348 10.068798 80 C 13.129046 10.126884 12.438768 81 C 16.795529 10.714956 10.992421 82 C 13.469170 5.976865 11.892963 83 C 14.357724 4.616508 3.117448 84 C 16.293392 10.087542 2.817251 85 C 12.086302 7.666577 2.094256 86 C 9.508897 2.038960 4.354548 87 C 12.335862 2.671685 10.043165 88 C 10.154883 7.973443 12.333954 89 H 2.846482 8.279825 2.000924 90 H 4.409758 9.163240 2.067476 91 H 2.925439 9.928793 2.716760 92 H 6.622603 4.521579 1.330309 93 H 8.269262 4.189247 1.976302 94 H 7.693052 5.877027 1.835298 95 H 6.238074 8.403169 11.475448 96 H 4.773551 7.766157 12.299647 97 H 4.854213 9.495966 11.807365 98 H 7.639790 2.451479 9.961352 99 H 5.987442 2.781511 10.590875 100 H 7.334588 3.924739 10.931153 101 H 2.292725 11.335413 10.887171 102 H 2.692661 10.266794 9.498425 103 H 1.434934 11.542929 9.324352 104 H 2.430474 14.546560 4.718719 105 H 3.288796 14.323173 3.160090 106 H 4.210591 14.789354 4.635403 107 H 7.058009 8.880112 2.688348 108 H 8.356797 9.212496 1.501448 109 H 6.650715 9.580220 1.077626 110 H 8.410822 13.661046 11.313968 111 H 9.362666 12.616121 12.417886 112 H 7.721095 13.163502 12.908694 113 H 6.171775 14.842818 11.245963 114 H 4.680001 15.299340 10.373104 115 H 5.764280 16.580791 11.018414 116 H 10.889471 16.154828 12.238675 117 H 12.443172 15.339443 11.847743 118 H 10.919692 14.407655 11.809921 119 H 12.106732 16.879124 2.178542 120 H 11.664877 15.141791 2.177331 121 H 13.306270 15.634512 2.682790 122 H 5.780259 14.719853 2.284857 123 H 7.507868 14.320009 2.065762 124 H 6.940971 16.007309 1.808750 125 H 11.674945 13.041358 1.229858 126 H 10.779862 12.975298 2.797923 127 H 10.534176 11.697931 1.572345 128 H 15.609388 15.840883 3.532025 129 H 16.311954 16.308626 5.112003 130 H 14.533775 16.099816 4.955074 131 H 14.022549 16.078131 9.600852 132 H 15.788356 16.412604 9.695393 133 H 14.902516 15.883625 11.159712 134 H 12.470838 9.480400 13.032729 135 H 13.746132 10.728023 13.118098 136 H 13.763605 9.514917 11.783293 137 H 17.133713 11.735924 10.777669 138 H 17.595803 10.147876 11.484366 139 H 15.911169 10.756074 11.635966 140 H 12.740183 5.163731 12.006131 141 H 12.974117 6.933749 12.075988 142 H 14.298533 5.840803 12.599205 143 H 13.807265 3.671538 3.204401 144 H 15.323313 4.447090 2.624857 145 H 13.763432 5.335267 2.545447 146 H 16.489610 11.166732 2.787906 147 H 15.288458 9.887023 2.431425 148 H 17.043202 9.551955 2.220419 149 H 12.728547 7.709442 2.982080 150 H 11.975598 8.675492 1.678259 151 H 12.517028 6.997082 1.338561 152 H 8.586579 2.561436 4.630178 153 H 9.558816 1.066600 4.861017 154 H 9.552024 1.891851 3.267878 155 H 13.065341 3.420580 9.716779 156 H 12.581895 1.693108 9.611684 157 H 12.322938 2.600806 11.138140 158 H 11.121445 8.064663 11.831732 159 H 10.255708 7.408032 13.269429 160 H 9.747787 8.974353 12.529317 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.278E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.153293 Norm of Displacement of Cartesian Coordinates: 0.158615 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 232 -18979.0195655 -0.0000406 0.000433 0.026959 Step 232 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.405505E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.432910E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.269594E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609768Ha -20.4273576Ha 1.49E-02 102.3m 1 Ef -18978.602642Ha -20.4202315Ha 1.16E-02 102.3m 2 Ef -18978.610707Ha -20.4282972Ha 2.56E-03 102.3m 3 Ef -18978.609965Ha -20.4275551Ha 1.24E-03 102.3m 4 Ef -18978.609856Ha -20.4274456Ha 8.61E-04 102.3m 5 Ef -18978.609814Ha -20.4274038Ha 5.97E-04 102.4m 6 Ef -18978.609804Ha -20.4273942Ha 9.15E-05 102.4m 7 Ef -18978.609824Ha -20.4274140Ha 3.97E-05 102.4m 8 Ef -18978.609829Ha -20.4274186Ha 1.91E-05 102.4m 9 Ef -18978.609830Ha -20.4274201Ha 1.10E-05 102.4m 10 Ef -18978.609831Ha -20.4274208Ha 6.54E-06 102.5m 11 Ef -18978.609832Ha -20.4274217Ha 2.53E-06 102.5m 12 Ef -18978.609832Ha -20.4274221Ha 1.11E-06 102.5m 13 Ef -18978.609832Ha -20.4274222Ha 6.79E-07 102.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12002Ha -3.266eV 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 16.582489 20.945154 17.346246 -0.000076 -0.000088 0.000235 df S 14.498684 21.383396 21.424076 -0.000361 -0.001034 -0.000231 df Au 16.846910 20.810587 8.604656 0.000103 -0.000069 0.000035 df S 14.386132 21.292523 4.736351 0.000389 0.000187 0.000079 df Au 18.223185 24.041614 13.009186 -0.001868 -0.000480 -0.000507 df Au 21.978851 26.396040 16.023122 0.000082 0.001772 0.001546 df Au 13.905719 25.472192 10.211323 -0.000017 0.001604 0.000305 df Au 14.435503 15.478525 12.599290 0.000157 0.000598 -0.000143 df Au 10.500705 17.480735 15.603110 -0.004003 -0.003010 -0.000531 df Au 15.468734 11.021661 9.883064 -0.003875 -0.002873 -0.000105 df Au 23.376641 22.243892 13.227122 0.000722 -0.000030 -0.000728 df Au 26.860954 19.859595 16.184822 -0.006190 0.001794 -0.000997 df Au 22.295225 26.498843 10.587195 -0.000520 -0.002455 -0.000351 df Au 27.528069 19.588456 10.890272 0.005894 -0.001666 0.000634 df Au 13.474336 20.871438 12.865667 0.000976 0.001591 -0.000773 df S 8.221522 15.215521 18.799220 0.000397 -0.000319 0.000734 df S 31.124197 18.035804 8.617060 0.000148 -0.000091 0.000111 df Au 23.834148 16.498214 13.218360 0.000967 0.001836 -0.000409 df Au 21.629225 19.215120 17.629632 0.000308 0.000171 -0.000189 df S 22.788605 21.267315 21.643940 -0.000342 -0.000217 0.000129 df Au 22.111890 19.491510 8.802925 -0.000087 -0.000454 0.000020 df S 23.883413 21.519190 5.060917 0.000143 0.000427 -0.000164 df Au 23.447526 12.157405 16.337771 0.003582 -0.001687 0.002225 df S 22.117437 30.475539 8.366724 -0.000138 0.000031 0.000063 df S 21.157884 30.015923 18.636192 0.000519 0.000540 -0.000867 df Au 19.560371 12.972024 12.960098 -0.001213 0.000279 -0.000991 df S 26.747325 11.128798 19.260564 0.000999 -0.000177 -0.000835 df Au 24.020977 11.718524 10.899535 -0.005039 0.001944 -0.000360 df S 27.761503 9.832267 9.128202 0.000080 -0.000094 -0.000393 df S 31.059613 18.735807 17.721188 0.000432 0.000218 -0.000120 df Au 15.490156 10.770900 15.190205 0.003758 0.002679 0.000016 df S 12.263550 7.713606 16.296828 0.000438 -0.000117 0.000152 df S 12.653966 8.829563 7.055008 -0.000022 -0.000294 -0.000042 df S 13.330034 29.334504 7.871596 0.000016 0.000142 -0.000169 df Au 17.532100 15.642353 17.270119 0.001426 -0.001487 -0.000635 df S 16.937984 13.435581 21.249262 -0.000804 0.000760 0.000537 df Au 18.376644 15.687011 8.485219 -0.000026 0.000100 0.000230 df S 19.680971 13.312088 4.740279 -0.000068 -0.000190 -0.000053 df Au 13.628124 25.344295 15.555048 0.000237 -0.001182 -0.000159 df Au 10.313763 17.840960 10.253718 0.003707 0.002552 0.000124 df S 7.015914 15.615939 8.040694 -0.000169 0.000265 0.000227 df S 12.444524 29.554955 16.925682 0.000119 -0.000137 0.000204 df Au 10.245148 11.474754 17.547863 -0.000484 0.000499 -0.000485 df Au 9.874052 12.273134 7.485123 0.000031 -0.000093 0.000021 df Au 16.791633 29.713078 17.844805 -0.000328 -0.000336 -0.000303 df Au 17.721192 29.875818 8.171628 -0.000173 0.000086 0.000100 df Au 28.854801 14.982157 18.633724 -0.000494 -0.000197 0.000052 df Au 29.344091 13.966563 8.743994 -0.000167 0.000187 0.000213 df Au 20.257898 9.628109 7.184607 0.000226 0.000119 -0.000046 df S 20.775963 5.658680 9.154456 -0.000062 -0.000212 0.000005 df Au 20.360260 6.229198 13.533572 0.000040 0.000036 0.000138 df Au 19.015149 9.880914 19.503755 0.000064 -0.000098 0.000086 df S 20.111526 5.844323 17.946739 -0.000200 0.000100 -0.000090 df Au 26.456293 24.166435 7.561455 0.000026 -0.000170 -0.000002 df S 29.778130 26.405882 9.520745 -0.000124 0.000128 -0.000031 df Au 29.066136 26.308274 13.892705 0.000088 -0.000112 -0.000030 df Au 25.731262 23.996489 19.709448 0.000145 -0.000102 -0.000087 df S 29.103576 26.542805 18.317477 0.000003 0.000178 0.000005 df Au 10.628932 22.318800 6.907508 0.000008 -0.000109 -0.000072 df S 6.708608 23.477096 8.709598 -0.000084 0.000060 -0.000216 df Au 7.189379 23.343401 13.129287 -0.000218 -0.000255 0.000126 df Au 10.724050 22.447996 19.324678 -0.000044 0.000712 -0.000029 df S 6.841854 23.681394 17.538674 0.000037 -0.000313 0.000332 df Au 18.864039 18.608571 13.069301 0.000374 -0.001824 0.002454 df C 6.532687 16.974628 4.882366 -0.000061 -0.000042 -0.000235 df C 13.970998 9.172880 3.860270 0.000012 0.000054 -0.000083 df C 9.738060 16.000107 21.820396 -0.000176 -0.000088 -0.000290 df C 13.066707 6.101807 19.266108 0.000024 -0.000130 -0.000109 df C 4.513623 21.299827 18.493048 0.000279 0.000099 -0.000185 df C 6.366652 26.863839 8.028148 0.000107 0.000070 -0.000073 df C 13.959055 18.050890 3.569789 -0.000030 -0.000050 0.000108 df C 15.779604 24.302928 22.797637 0.000557 0.001154 0.000316 df C 10.817743 29.431199 19.991154 -0.000133 0.000067 0.000278 df C 21.491334 29.072281 21.962785 -0.000135 -0.000033 0.000085 df C 23.146219 30.077778 5.069591 0.000289 -0.000011 -0.000118 df C 12.866327 28.514053 4.526151 0.000101 0.000016 0.000116 df C 21.274033 23.418476 3.803327 -0.000035 0.000096 0.000120 df C 29.311067 29.748374 8.728194 -0.000047 -0.000164 0.000193 df C 28.286697 29.833555 19.028719 0.000090 0.000027 0.000034 df C 24.808945 19.139326 23.503787 0.000067 -0.000179 -0.000041 df C 31.734066 20.247485 20.770908 -0.000001 -0.000122 -0.000065 df C 25.451279 11.296335 22.474674 -0.000257 -0.000010 -0.000285 df C 27.137598 8.702257 5.908507 0.000011 -0.000063 0.000129 df C 30.769481 19.053481 5.314332 -0.000028 0.000127 -0.000091 df C 22.851400 14.486130 3.965712 0.000144 -0.000007 -0.000042 df C 17.958884 3.854673 8.233913 -0.000012 -0.000003 -0.000043 df C 23.319430 5.045779 18.979445 -0.000027 -0.000061 -0.000025 df C 19.188109 15.070603 23.306088 -0.000115 -0.000090 -0.000091 df H 5.379304 15.643370 3.787363 0.000094 -0.000020 -0.000042 df H 8.325857 17.326580 3.916300 -0.000001 0.000129 0.000059 df H 5.513199 18.761264 5.138865 -0.000040 0.000004 0.000008 df H 12.519070 8.563169 2.510491 0.000000 0.000020 0.000022 df H 15.631072 7.935226 3.730783 -0.000034 -0.000020 -0.000004 df H 14.539339 11.124159 3.471712 0.000006 0.000004 0.000018 df H 11.799860 15.878934 21.685811 0.000012 0.000044 0.000030 df H 9.038536 14.666066 23.246552 0.000018 0.000077 0.000029 df H 9.180411 17.936367 22.317835 0.000009 0.000038 -0.000006 df H 14.449914 4.625413 18.817363 -0.000008 0.000057 -0.000006 df H 11.328425 5.249322 20.011016 -0.000024 0.000039 0.000048 df H 13.875420 7.408188 20.652186 -0.000028 0.000027 0.000020 df H 4.327828 21.402690 20.556029 -0.000075 -0.000073 0.000041 df H 5.091214 19.394281 17.925743 -0.000002 -0.000084 -0.000010 df H 2.708994 21.800362 17.602566 -0.000076 -0.000086 0.000078 df H 4.604208 27.502649 8.915272 -0.000044 -0.000032 -0.000007 df H 6.226206 27.080992 5.970420 -0.000072 -0.000012 0.000019 df H 7.969622 27.950306 8.761775 -0.000050 -0.000037 0.000064 df H 13.334959 16.778404 5.080595 -0.000002 0.000013 -0.000013 df H 15.787452 17.405657 2.834185 0.000010 0.000009 -0.000048 df H 12.563047 18.099151 2.036252 -0.000024 -0.000015 -0.000015 df H 15.887094 25.817791 21.383398 -0.000104 -0.000173 -0.000010 df H 17.687103 23.839607 23.468133 -0.000097 -0.000215 0.000093 df H 14.585144 24.872684 24.394993 -0.000011 -0.000161 0.000037 df H 11.672206 28.040924 21.262381 0.000065 0.000005 -0.000027 df H 8.848879 28.900069 19.617799 0.000043 0.000009 -0.000028 df H 10.896364 31.323867 20.835018 -0.000045 0.000018 -0.000148 df H 20.586232 30.524126 23.134721 0.000068 0.000033 -0.000021 df H 23.518371 28.979581 22.390924 0.000029 -0.000005 0.000035 df H 20.636181 27.224098 22.316828 0.000044 -0.000002 -0.000021 df H 22.886993 31.898592 4.111113 -0.000005 -0.000007 -0.000006 df H 22.045353 28.617362 4.110968 -0.000032 0.000001 0.000000 df H 25.147555 29.542339 5.068875 -0.000052 -0.000007 0.000026 df H 10.928440 27.810852 4.308735 -0.000038 0.000015 -0.000017 df H 14.193995 27.056488 3.899745 -0.000002 -0.000006 -0.000034 df H 13.122416 30.244105 3.410406 0.000036 -0.000005 -0.000044 df H 22.043677 24.656747 2.328861 -0.000010 -0.000053 -0.000061 df H 20.355364 24.524682 5.293503 0.000004 -0.000047 -0.000003 df H 19.894073 22.113397 2.973148 0.000060 -0.000019 -0.000050 df H 29.491612 29.940244 6.671034 0.000061 0.000035 -0.000033 df H 30.822425 30.823806 9.655041 0.000071 0.000006 -0.000077 df H 27.461210 30.431443 9.361229 0.000005 -0.000012 -0.000027 df H 26.496800 30.387663 18.147554 0.000020 -0.000011 0.000014 df H 29.833876 31.019439 18.321470 0.000010 -0.000038 0.000033 df H 28.164615 30.018051 21.090580 0.000027 -0.000050 0.000019 df H 23.564551 17.922724 24.631102 -0.000008 0.000061 0.000129 df H 25.977764 20.277083 24.783851 -0.000054 0.000028 0.000034 df H 26.006756 17.980831 22.265900 -0.000042 0.000069 -0.000025 df H 32.368107 22.179029 20.367279 -0.000017 0.000053 0.000035 df H 33.249903 19.178615 21.698056 -0.000004 -0.000004 0.000026 df H 30.064156 20.318705 21.989005 -0.000014 0.000008 0.000034 df H 24.070827 9.762673 22.688548 0.000046 -0.000025 0.000052 df H 24.524322 13.109013 22.821002 0.000094 0.000046 0.000070 df H 27.017056 11.035570 23.810800 0.000034 0.000017 0.000079 df H 26.097562 6.917030 6.079731 0.000011 0.000004 0.000023 df H 28.963949 8.378108 4.982210 -0.000028 0.000000 0.000000 df H 26.016182 10.055235 4.819145 -0.000024 -0.000002 -0.000011 df H 31.140522 21.092582 5.254649 0.000001 -0.000030 0.000020 df H 28.868517 18.672795 4.591226 0.000001 -0.000077 -0.000012 df H 32.182668 18.039254 4.183538 0.000002 -0.000022 -0.000003 df H 24.063646 14.566302 5.644547 -0.000038 0.000050 0.000037 df H 22.641798 16.393435 3.181310 -0.000023 0.000038 0.000013 df H 23.665727 13.222536 2.536632 -0.000042 0.000063 -0.000008 df H 16.219043 4.845128 8.758984 0.000058 -0.000008 -0.000047 df H 18.051363 2.015975 9.188818 0.000045 -0.000013 -0.000048 df H 18.036068 3.578982 6.179939 0.000103 -0.000003 -0.000021 df H 24.697907 6.459990 18.359780 -0.000026 0.000009 0.000032 df H 23.782083 3.194758 18.167098 -0.000013 0.000003 -0.000001 df H 23.297470 4.916396 21.049027 0.000021 0.000022 0.000038 df H 21.014946 15.252598 22.359126 0.000014 0.000042 -0.000005 df H 19.381476 14.001677 25.073342 -0.000002 -0.000020 0.000052 df H 18.411329 16.959036 23.676097 0.000018 0.000015 -0.000029 df binding energy -20.8372019Ha -567.00936eV -13075.803kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1787469Ha Electrostatic = 5.0975756Ha Exchange-correlation = 7.3478267Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4097797Ha ===================== Total DFT-D energy = -18979.0196120Ha Total Energy Binding E Time Iter Ef -18979.019612Ha -20.8372019Ha 102.6m 15 Df binding energy extrapolated to T=0K -20.8372019 Ha -567.00936 eV Evaluating last optimization step: Predicted energy change = -0.278E-04 Ha Actual energy change = -0.465E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.775075 11.083698 9.179238 2 S 7.672373 11.315606 11.337133 3 Au 8.915001 11.012488 4.553388 4 S 7.612813 11.267518 2.506369 5 Au 9.643294 12.722274 6.884165 6 Au 11.630707 13.968183 8.479071 7 Au 7.358590 13.479303 5.403599 8 Au 7.638939 8.190883 6.667257 9 Au 5.556734 9.250407 8.256810 10 Au 8.185701 5.832412 5.229892 11 Au 12.370386 11.770961 6.999492 12 Au 14.214205 10.509245 8.564639 13 Au 11.798125 14.022584 5.602503 14 Au 14.567227 10.365765 5.762884 15 Au 7.130312 11.044690 6.808218 16 S 4.350642 8.051707 9.948119 17 S 16.470216 9.544137 4.559952 18 Au 12.612488 8.730479 6.994855 19 Au 11.445693 10.168204 9.329199 20 S 12.059210 11.254179 11.453480 21 Au 11.701108 10.314463 4.658307 22 S 12.638558 11.387465 2.678122 23 Au 12.407897 6.433422 8.645576 24 S 11.704044 16.126961 4.427480 25 S 11.196270 15.883742 9.861848 26 Au 10.350902 6.864499 6.858188 27 S 14.154075 5.889106 10.192252 28 Au 12.711354 6.201176 5.767785 29 S 14.690755 5.203012 4.830437 30 S 16.436039 9.914562 9.377649 31 Au 8.197038 5.699715 8.038310 32 S 6.489591 4.081865 8.623910 33 S 6.696190 4.672404 3.733349 34 S 7.053950 15.523151 4.165469 35 Au 9.277588 8.277577 9.138953 36 S 8.963195 7.109803 11.244625 37 Au 9.724501 8.301209 4.490184 38 S 10.414721 7.044453 2.508447 39 Au 7.211693 13.411623 8.231377 40 Au 5.457808 9.441029 5.426034 41 S 3.712662 8.263599 4.254952 42 S 6.585359 15.639809 8.956685 43 Au 5.421499 6.072178 9.285929 44 Au 5.225123 6.494663 3.960956 45 Au 8.885749 15.723484 9.443064 46 Au 9.377651 15.809602 4.324239 47 Au 15.269303 7.928216 9.860542 48 Au 15.528224 7.390787 4.627122 49 Au 10.720018 5.094976 3.801930 50 S 10.994166 2.994445 4.844330 51 Au 10.774185 3.296349 7.161658 52 Au 10.062384 5.228755 10.320943 53 S 10.642561 3.092682 9.497005 54 Au 14.000067 12.788326 4.001350 55 S 15.757908 13.973391 5.038161 56 Au 15.381137 13.921739 7.351703 57 Au 13.616397 12.698395 10.429791 58 S 15.400949 14.045847 9.693191 59 Au 5.624589 11.810600 3.655296 60 S 3.550043 12.423544 4.608921 61 Au 3.804456 12.352796 6.947720 62 Au 5.674923 11.878968 10.226179 63 S 3.620553 12.531654 9.281067 64 Au 9.982420 9.847231 6.915976 65 C 3.456949 8.982586 2.583637 66 C 7.393134 4.854079 2.042767 67 C 5.153160 8.466892 11.546856 68 C 6.914604 3.228937 10.195185 69 C 2.388507 11.271383 9.786100 70 C 3.369087 14.215731 4.248313 71 C 7.386814 9.552120 1.889051 72 C 8.350207 12.860556 12.063990 73 C 5.724503 15.574320 10.578863 74 C 11.372724 15.384388 11.622205 75 C 12.248451 15.916474 2.682712 76 C 6.808567 15.088987 2.395136 77 C 11.257733 12.392524 2.012634 78 C 15.510749 15.742161 4.618761 79 C 14.968675 15.787238 10.069565 80 C 13.128328 10.128095 12.437668 81 C 16.792945 10.714508 10.991491 82 C 13.468237 5.977763 11.893085 83 C 14.360598 4.605036 3.126647 84 C 16.282508 10.082668 2.812223 85 C 12.092440 7.665730 2.098564 86 C 9.503432 2.039805 4.357199 87 C 12.340111 2.670111 10.043490 88 C 10.153910 7.975020 12.333051 89 H 2.846605 8.278115 2.004186 90 H 4.405854 9.168832 2.072417 91 H 2.917459 9.928034 2.719370 92 H 6.624806 4.531434 1.328495 93 H 8.271607 4.199141 1.974246 94 H 7.693887 5.886652 1.837151 95 H 6.244217 8.402770 11.475637 96 H 4.782987 7.760948 12.301546 97 H 4.858064 9.491517 11.810090 98 H 7.646565 2.447663 9.957720 99 H 5.994744 2.777821 10.589374 100 H 7.342556 3.920244 10.928666 101 H 2.290188 11.325816 10.877782 102 H 2.694154 10.263012 9.485895 103 H 1.433538 11.536255 9.314877 104 H 2.436442 14.553775 4.717759 105 H 3.294767 14.330644 3.159410 106 H 4.217342 14.790665 4.636532 107 H 7.056556 8.878749 2.688535 108 H 8.354360 9.210677 1.499786 109 H 6.648078 9.577658 1.077538 110 H 8.407088 13.662186 11.315607 111 H 9.359612 12.615377 12.418801 112 H 7.718126 13.162058 12.909275 113 H 6.176665 14.838618 11.251568 114 H 4.682625 15.293258 10.381292 115 H 5.766107 16.575876 11.025416 116 H 10.893765 16.152672 12.242367 117 H 12.445386 15.335334 11.848767 118 H 10.920197 14.406372 11.809557 119 H 12.111275 16.880008 2.175507 120 H 11.665898 15.143656 2.175430 121 H 13.307513 15.633133 2.682333 122 H 5.783081 14.716869 2.280084 123 H 7.511139 14.317677 2.063656 124 H 6.944084 16.004491 1.804709 125 H 11.665012 13.047788 1.232380 126 H 10.771595 12.977903 2.801201 127 H 10.527490 11.701905 1.573322 128 H 15.606289 15.843695 3.530159 129 H 16.310525 16.311255 5.109228 130 H 14.531846 16.103626 4.953749 131 H 14.021503 16.080459 9.603272 132 H 15.787407 16.414780 9.695304 133 H 14.904072 15.884869 11.160654 134 H 12.469824 9.484297 13.034218 135 H 13.746841 10.730170 13.115049 136 H 13.762183 9.515046 11.782607 137 H 17.128465 11.736637 10.777900 138 H 17.595091 10.148886 11.482117 139 H 15.909266 10.752196 11.636080 140 H 12.737733 5.166184 12.006263 141 H 12.977713 6.936991 12.076354 142 H 14.296810 5.839772 12.600132 143 H 13.810235 3.660335 3.217255 144 H 15.327062 4.433504 2.636472 145 H 13.767170 5.321001 2.550182 146 H 16.478855 11.161714 2.780640 147 H 15.276561 9.881218 2.429572 148 H 17.030334 9.545962 2.213833 149 H 12.733933 7.708155 2.986966 150 H 11.981524 8.675032 1.683477 151 H 12.523363 6.997065 1.342328 152 H 8.582748 2.563931 4.635055 153 H 9.552370 1.066808 4.862513 154 H 9.544276 1.893916 3.270283 155 H 13.069570 3.418480 9.715577 156 H 12.584936 1.690593 9.613614 157 H 12.328490 2.601645 11.138665 158 H 11.120630 8.071327 11.831940 159 H 10.256235 7.409368 13.268241 160 H 9.742856 8.974335 12.528851 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.293E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.165750 Norm of Displacement of Cartesian Coordinates: 0.179278 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 233 -18979.0196120 -0.0000465 0.000437 0.029355 Step 233 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.465054E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.437320E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.293554E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609731Ha -20.4273205Ha 1.49E-02 102.7m 1 Ef -18978.602637Ha -20.4202270Ha 1.16E-02 102.7m 2 Ef -18978.610704Ha -20.4282938Ha 2.57E-03 102.7m 3 Ef -18978.609961Ha -20.4275509Ha 1.24E-03 102.8m 4 Ef -18978.609851Ha -20.4274409Ha 8.60E-04 102.8m 5 Ef -18978.609809Ha -20.4273991Ha 5.93E-04 102.8m 6 Ef -18978.609800Ha -20.4273901Ha 9.15E-05 102.8m 7 Ef -18978.609820Ha -20.4274100Ha 3.96E-05 102.8m 8 Ef -18978.609824Ha -20.4274144Ha 1.89E-05 102.9m 9 Ef -18978.609826Ha -20.4274158Ha 1.09E-05 102.9m 10 Ef -18978.609827Ha -20.4274165Ha 6.58E-06 102.9m 11 Ef -18978.609828Ha -20.4274175Ha 2.51E-06 102.9m 12 Ef -18978.609828Ha -20.4274180Ha 1.08E-06 102.9m 13 Ef -18978.609828Ha -20.4274181Ha 6.58E-07 103.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16863Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12001Ha -3.266eV 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 16.583008 20.948873 17.346241 -0.000200 -0.000016 0.000132 df S 14.491376 21.384979 21.420771 -0.000373 -0.000716 -0.000062 df Au 16.837572 20.808175 8.602939 -0.000003 -0.000077 -0.000083 df S 14.381045 21.288126 4.732744 0.000413 0.000216 0.000060 df Au 18.222085 24.044758 13.007157 -0.001986 -0.000437 -0.000457 df Au 21.974418 26.404496 16.020725 0.000059 0.001767 0.001485 df Au 13.906906 25.474482 10.207529 0.000048 0.001853 0.000154 df Au 14.436003 15.480681 12.601901 0.000283 0.000505 -0.000089 df Au 10.502430 17.480951 15.608753 -0.004069 -0.003068 -0.000503 df Au 15.472212 11.026027 9.884667 -0.003886 -0.002850 -0.000092 df Au 23.376305 22.250475 13.223871 0.000802 -0.000155 -0.000734 df Au 26.857412 19.862533 16.181088 -0.006448 0.001814 -0.001015 df Au 22.293158 26.508955 10.587523 -0.000495 -0.002298 -0.000370 df Au 27.525114 19.595446 10.885275 0.005992 -0.001664 0.000521 df Au 13.474038 20.874312 12.870110 0.001003 0.001653 -0.000619 df S 8.231348 15.207527 18.804240 0.000437 -0.000317 0.000688 df S 31.110967 18.030100 8.607126 0.000089 -0.000164 0.000166 df Au 23.835982 16.500581 13.214698 0.001050 0.001752 -0.000390 df Au 21.631140 19.218658 17.627836 0.000529 0.000196 -0.000059 df S 22.791513 21.269392 21.639593 -0.000322 -0.000188 0.000005 df Au 22.105253 19.496225 8.802184 -0.000108 -0.000510 0.000001 df S 23.870754 21.528135 5.060550 0.000044 0.000412 -0.000136 df Au 23.453777 12.163822 16.338387 0.003543 -0.001584 0.002111 df S 22.118294 30.482745 8.362901 0.000133 -0.000021 -0.000081 df S 21.162595 30.019890 18.646233 0.000616 0.000671 -0.000755 df Au 19.562961 12.978452 12.962617 -0.001303 0.000353 -0.000974 df S 26.749972 11.125565 19.264153 0.001063 -0.000268 -0.000699 df Au 24.023018 11.718938 10.902720 -0.004914 0.001973 -0.000387 df S 27.762129 9.824046 9.141098 0.000047 0.000037 -0.000307 df S 31.055658 18.734663 17.719492 0.000444 0.000099 -0.000057 df Au 15.495356 10.772909 15.191110 0.003761 0.002746 0.000000 df S 12.274809 7.707857 16.298333 0.000413 -0.000147 0.000222 df S 12.658650 8.840208 7.051274 0.000140 -0.000384 -0.000087 df S 13.329591 29.332590 7.865104 -0.000062 0.000049 -0.000100 df Au 17.530457 15.647439 17.271080 0.001341 -0.001486 -0.000623 df S 16.945881 13.431461 21.244167 -0.000681 0.000699 0.000441 df Au 18.375570 15.687887 8.486105 -0.000079 0.000125 0.000332 df S 19.692643 13.310904 4.745644 -0.000035 -0.000337 0.000052 df Au 13.630665 25.345357 15.555104 0.000361 -0.001342 -0.000163 df Au 10.311014 17.847123 10.259324 0.003598 0.002486 0.000057 df S 7.013279 15.622970 8.049052 -0.000169 0.000516 0.000338 df S 12.447918 29.551356 16.936072 0.000048 -0.000204 0.000135 df Au 10.256966 11.468949 17.550668 -0.000421 0.000497 -0.000486 df Au 9.874657 12.281356 7.488048 0.000037 -0.000120 -0.000016 df Au 16.795569 29.712974 17.855239 -0.000345 -0.000360 -0.000241 df Au 17.720392 29.877352 8.168198 -0.000346 0.000016 0.000095 df Au 28.856297 14.980035 18.632381 -0.000362 -0.000066 -0.000021 df Au 29.337103 13.959101 8.743880 -0.000216 0.000119 0.000200 df Au 20.262290 9.626727 7.187995 0.000225 0.000246 -0.000162 df S 20.770441 5.655004 9.155897 -0.000069 -0.000128 0.000107 df Au 20.366373 6.220774 13.535217 0.000057 -0.000015 0.000015 df Au 19.028804 9.881310 19.499138 0.000082 -0.000039 0.000035 df S 20.122715 5.841560 17.949289 -0.000246 0.000142 0.000022 df Au 26.449772 24.173006 7.558072 0.000010 -0.000190 -0.000027 df S 29.773114 26.413566 9.515542 -0.000102 0.000153 0.000048 df Au 29.062718 26.316394 13.887432 0.000093 -0.000059 -0.000068 df Au 25.731777 24.000608 19.704617 0.000199 -0.000016 -0.000131 df S 29.101939 26.547202 18.312706 -0.000096 0.000084 0.000085 df Au 10.623839 22.320117 6.901881 -0.000165 -0.000047 0.000046 df S 6.705174 23.485991 8.698355 -0.000049 -0.000013 -0.000176 df Au 7.188475 23.341598 13.116403 -0.000128 -0.000367 0.000023 df Au 10.717301 22.438266 19.313016 0.000125 0.000424 -0.000001 df S 6.833770 23.676545 17.525781 -0.000306 -0.000074 0.000280 df Au 18.864264 18.611173 13.068849 0.000401 -0.001964 0.002400 df C 6.524663 16.978158 4.889895 -0.000158 -0.000050 -0.000276 df C 13.976460 9.192349 3.858216 -0.000040 0.000047 -0.000017 df C 9.748497 15.991420 21.825461 -0.000223 -0.000088 -0.000212 df C 13.079912 6.097680 19.267501 -0.000019 -0.000154 -0.000178 df C 4.508499 21.288216 18.470141 0.000361 0.000151 -0.000167 df C 6.377634 26.876255 8.025353 0.000218 0.000116 -0.000083 df C 13.954570 18.045445 3.567858 -0.000016 -0.000137 0.000144 df C 15.765924 24.305328 22.793749 0.000727 0.000706 0.000084 df C 10.824657 29.419565 20.003031 -0.000071 -0.000015 0.000205 df C 21.497316 29.066099 21.969498 -0.000146 -0.000126 -0.000014 df C 23.147079 30.081236 5.067374 0.000244 0.000017 0.000089 df C 12.870869 28.509783 4.519455 0.000100 0.000014 0.000100 df C 21.259071 23.427983 3.809415 -0.000075 0.000009 0.000163 df C 29.305773 29.755972 8.722172 -0.000008 -0.000111 0.000205 df C 28.286289 29.837983 19.024955 0.000025 -0.000024 0.000035 df C 24.811622 19.138698 23.497309 -0.000069 -0.000420 -0.000073 df C 31.729076 20.246075 20.769660 -0.000110 -0.000068 -0.000011 df C 25.450690 11.296578 22.476831 -0.000610 -0.000129 -0.000389 df C 27.143231 8.681632 5.924536 0.000006 -0.000035 0.000090 df C 30.746329 19.043437 5.304270 -0.000056 0.000197 -0.000008 df C 22.864693 14.485026 3.977340 0.000195 -0.000070 -0.000070 df C 17.946442 3.858445 8.241209 0.000002 -0.000059 -0.000056 df C 23.330773 5.041322 18.980463 0.000009 -0.000205 -0.000103 df C 19.186644 15.071313 23.306499 -0.000200 -0.000170 -0.000075 df H 5.377432 15.641106 3.795569 0.000127 -0.000034 -0.000027 df H 8.316947 17.337140 3.924553 0.000025 0.000145 0.000072 df H 5.497841 18.760808 5.144780 -0.000023 -0.000007 0.000009 df H 12.525978 8.584592 2.505899 -0.000004 0.000025 0.000002 df H 15.638066 7.956888 3.726550 -0.000014 -0.000010 -0.000003 df H 14.543355 11.145103 3.474576 0.000027 0.000003 0.000009 df H 11.810435 15.875233 21.688327 0.000013 0.000060 0.000015 df H 9.053975 14.652941 23.249910 0.000037 0.000047 -0.000002 df H 9.187125 17.925755 22.326071 0.000030 0.000054 -0.000015 df H 14.462711 4.620871 18.818913 0.000005 0.000076 0.000004 df H 11.341897 5.246392 20.014318 -0.000030 0.000073 0.000042 df H 13.889998 7.404591 20.652350 -0.000015 0.000030 0.000030 df H 4.320639 21.383158 20.533281 -0.000057 -0.000098 0.000039 df H 5.089704 19.385791 17.896388 -0.000024 -0.000080 -0.000027 df H 2.703976 21.788492 17.579206 -0.000072 -0.000101 0.000043 df H 4.616968 27.520004 8.912648 -0.000058 -0.000006 -0.000005 df H 6.239083 27.098933 5.968088 -0.000097 -0.000022 0.000013 df H 7.984088 27.954599 8.762917 -0.000071 -0.000029 0.000073 df H 13.331662 16.773462 5.079531 0.000004 0.000028 -0.000014 df H 15.782728 17.401342 2.830695 -0.000007 0.000032 -0.000099 df H 12.557962 18.092794 2.034828 0.000000 -0.000005 -0.000034 df H 15.870875 25.822469 21.381379 -0.000206 -0.000047 0.000031 df H 17.673373 23.847422 23.467677 -0.000141 -0.000160 0.000148 df H 14.568997 24.874514 24.389911 -0.000060 -0.000064 0.000043 df H 11.682141 28.028551 21.271207 0.000068 0.000061 -0.000003 df H 8.855598 28.887196 19.631927 0.000012 0.000000 0.000000 df H 10.902373 31.310498 20.851269 -0.000030 0.000039 -0.000079 df H 20.596614 30.516775 23.146502 0.000085 0.000053 0.000010 df H 23.524449 28.968043 22.396180 0.000045 0.000038 0.000068 df H 20.638064 27.219149 22.319421 0.000027 0.000026 -0.000023 df H 22.892311 31.902136 4.107536 -0.000001 0.000006 -0.000027 df H 22.043434 28.622926 4.108661 -0.000014 -0.000015 -0.000009 df H 25.147062 29.540793 5.066475 -0.000056 -0.000026 0.000001 df H 10.933765 27.805146 4.299879 -0.000031 0.000008 -0.000013 df H 14.200213 27.052721 3.895284 -0.000003 -0.000011 -0.000046 df H 13.127555 30.239569 3.403446 0.000049 -0.000001 -0.000033 df H 22.025612 24.669776 2.336243 -0.000040 -0.000022 -0.000070 df H 20.341256 24.531230 5.302341 0.000022 -0.000018 -0.000005 df H 19.879790 22.123324 2.977761 0.000115 -0.000005 -0.000075 df H 29.483941 29.947112 6.664743 0.000033 0.000029 -0.000038 df H 30.818313 30.831120 9.647226 0.000059 -0.000014 -0.000090 df H 27.456589 30.439565 9.356741 -0.000011 -0.000010 -0.000034 df H 26.495176 30.392268 18.146395 0.000024 -0.000000 0.000003 df H 29.832431 31.023665 18.314826 0.000023 -0.000019 0.000028 df H 28.167947 30.023590 21.086930 0.000065 -0.000027 0.000014 df H 23.566880 17.926443 24.628778 -0.000013 0.000136 0.000158 df H 25.985696 20.275641 24.773584 0.000017 0.000041 0.000028 df H 26.006159 17.978147 22.258156 0.000036 0.000139 -0.000019 df H 32.358148 22.179336 20.366486 0.000006 0.000033 0.000022 df H 33.248783 19.180379 21.694200 0.000000 -0.000005 0.000019 df H 30.060835 20.311457 21.990060 0.000037 -0.000036 0.000027 df H 24.066705 9.766393 22.690356 0.000173 -0.000079 0.000076 df H 24.532330 13.113695 22.823437 0.000272 0.000142 0.000108 df H 27.015215 11.031523 23.813821 0.000038 0.000058 0.000107 df H 26.102514 6.897241 6.100828 0.000012 -0.000015 0.000023 df H 28.971510 8.353421 5.003360 -0.000020 -0.000013 0.000010 df H 26.024481 10.030625 4.827423 -0.000021 -0.000000 -0.000015 df H 31.118213 21.082179 5.240131 0.000018 -0.000047 0.000010 df H 28.843086 18.662038 4.587694 0.000015 -0.000099 -0.000023 df H 32.155120 18.026764 4.170077 -0.000009 -0.000034 -0.000028 df H 24.074585 14.562857 5.658036 -0.000047 0.000068 0.000043 df H 22.656542 16.393508 3.195348 -0.000021 0.000056 0.000026 df H 23.680267 13.223155 2.547527 -0.000075 0.000086 -0.000021 df H 16.210393 4.852331 8.772241 0.000042 -0.000009 -0.000031 df H 18.037695 2.018730 9.194222 0.000049 -0.000012 -0.000038 df H 18.016621 3.584705 6.186715 0.000063 0.000023 -0.000023 df H 24.710079 6.454008 18.358685 -0.000008 0.000059 0.000066 df H 23.790607 3.188371 18.171199 -0.000037 0.000010 0.000021 df H 23.309781 4.916053 21.050324 0.000011 0.000064 0.000047 df H 21.014190 15.263609 22.362822 0.000038 0.000077 -0.000006 df H 19.381764 14.000489 25.072332 -0.000014 -0.000004 0.000040 df H 18.401699 16.956180 23.678507 0.000022 0.000052 -0.000028 df binding energy -20.8372509Ha -567.01069eV -13075.833kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.1959858Ha Electrostatic = 5.1144038Ha Exchange-correlation = 7.3482415Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4098327Ha ===================== Total DFT-D energy = -18979.0196610Ha Total Energy Binding E Time Iter Ef -18979.019661Ha -20.8372509Ha 103.1m 15 Df binding energy extrapolated to T=0K -20.8372509 Ha -567.01069 eV Evaluating last optimization step: Predicted energy change = -0.293E-04 Ha Actual energy change = -0.490E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.775350 11.085666 9.179235 2 S 7.668506 11.316444 11.335384 3 Au 8.910059 11.011212 4.552479 4 S 7.610121 11.265191 2.504460 5 Au 9.642712 12.723938 6.883091 6 Au 11.628361 13.972657 8.477802 7 Au 7.359218 13.480515 5.401592 8 Au 7.639204 8.192024 6.668639 9 Au 5.557646 9.250521 8.259797 10 Au 8.187542 5.834722 5.230740 11 Au 12.370208 11.774444 6.997771 12 Au 14.212330 10.510800 8.562663 13 Au 11.797031 14.027935 5.602676 14 Au 14.565663 10.369463 5.760240 15 Au 7.130154 11.046210 6.810569 16 S 4.355842 8.047477 9.950775 17 S 16.463215 9.541118 4.554695 18 Au 12.613458 8.731732 6.992917 19 Au 11.446706 10.170076 9.328249 20 S 12.060749 11.255277 11.451179 21 Au 11.697596 10.316958 4.657915 22 S 12.631859 11.392198 2.677928 23 Au 12.411204 6.436817 8.645902 24 S 11.704497 16.130774 4.425457 25 S 11.198763 15.885842 9.867162 26 Au 10.352273 6.867901 6.859521 27 S 14.155476 5.887395 10.194151 28 Au 12.712434 6.201395 5.769471 29 S 14.691086 5.198661 4.837261 30 S 16.433946 9.913956 9.376751 31 Au 8.199789 5.700778 8.038789 32 S 6.495549 4.078822 8.624706 33 S 6.698669 4.678036 3.731373 34 S 7.053716 15.522138 4.162034 35 Au 9.276718 8.280268 9.139462 36 S 8.967374 7.107623 11.241929 37 Au 9.723933 8.301672 4.490653 38 S 10.420898 7.043827 2.511287 39 Au 7.213037 13.412186 8.231406 40 Au 5.456354 9.444291 5.429000 41 S 3.711267 8.267320 4.259375 42 S 6.587155 15.637904 8.962183 43 Au 5.427753 6.069107 9.287414 44 Au 5.225443 6.499014 3.962504 45 Au 8.887832 15.723429 9.448586 46 Au 9.377227 15.810414 4.322424 47 Au 15.270095 7.927093 9.859831 48 Au 15.524526 7.386838 4.627062 49 Au 10.722342 5.094244 3.803723 50 S 10.991244 2.992499 4.845092 51 Au 10.777420 3.291892 7.162529 52 Au 10.069609 5.228964 10.318499 53 S 10.648482 3.091220 9.498355 54 Au 13.996617 12.791804 3.999560 55 S 15.755254 13.977457 5.035408 56 Au 15.379328 13.926036 7.348913 57 Au 13.616670 12.700575 10.427234 58 S 15.400083 14.048174 9.690667 59 Au 5.621894 11.811297 3.652318 60 S 3.548225 12.428251 4.602971 61 Au 3.803977 12.351842 6.940902 62 Au 5.671352 11.873819 10.220008 63 S 3.616275 12.529088 9.274244 64 Au 9.982538 9.848609 6.915737 65 C 3.452703 8.984454 2.587621 66 C 7.396024 4.864381 2.041680 67 C 5.158682 8.462295 11.549536 68 C 6.921591 3.226753 10.195923 69 C 2.385795 11.265239 9.773978 70 C 3.374898 14.222302 4.246834 71 C 7.384441 9.549238 1.888029 72 C 8.342968 12.861826 12.061933 73 C 5.728162 15.568163 10.585148 74 C 11.375890 15.381117 11.625758 75 C 12.248907 15.918304 2.681539 76 C 6.810970 15.086727 2.391592 77 C 11.249816 12.397555 2.015855 78 C 15.507947 15.746182 4.615575 79 C 14.968460 15.789581 10.067573 80 C 13.129745 10.127763 12.434241 81 C 16.790304 10.713762 10.990831 82 C 13.467925 5.977892 11.894227 83 C 14.363579 4.594122 3.135130 84 C 16.270257 10.077353 2.806899 85 C 12.099474 7.665146 2.104718 86 C 9.496848 2.041801 4.361060 87 C 12.346113 2.667753 10.044028 88 C 10.153135 7.975396 12.333268 89 H 2.845614 8.276917 2.008528 90 H 4.401139 9.174419 2.076784 91 H 2.909332 9.927792 2.722500 92 H 6.628462 4.542770 1.326065 93 H 8.275308 4.210604 1.972005 94 H 7.696012 5.897734 1.838666 95 H 6.249813 8.400812 11.476969 96 H 4.791157 7.754003 12.303322 97 H 4.861617 9.485901 11.814448 98 H 7.653337 2.445260 9.958540 99 H 6.001873 2.776271 10.591121 100 H 7.350271 3.918341 10.928753 101 H 2.286384 11.315480 10.865745 102 H 2.693355 10.258519 9.470360 103 H 1.430882 11.529973 9.302515 104 H 2.443194 14.562959 4.716370 105 H 3.301581 14.340138 3.158176 106 H 4.224997 14.792937 4.637136 107 H 7.054812 8.876134 2.687972 108 H 8.351860 9.208393 1.497939 109 H 6.645387 9.574294 1.076784 110 H 8.398505 13.664662 11.314539 111 H 9.352346 12.619512 12.418560 112 H 7.709581 13.163026 12.906585 113 H 6.181923 14.832071 11.256238 114 H 4.686181 15.286446 10.388768 115 H 5.769287 16.568802 11.034016 116 H 10.899259 16.148782 12.248602 117 H 12.448602 15.329228 11.851548 118 H 10.921193 14.403753 11.810929 119 H 12.114089 16.881883 2.173614 120 H 11.664883 15.146600 2.174210 121 H 13.307252 15.632314 2.681063 122 H 5.785899 14.713850 2.275398 123 H 7.514429 14.315683 2.061295 124 H 6.946803 16.002091 1.801026 125 H 11.655452 13.054683 1.236286 126 H 10.764129 12.981368 2.805878 127 H 10.519932 11.707159 1.575764 128 H 15.602230 15.847329 3.526830 129 H 16.308349 16.315126 5.105092 130 H 14.529401 16.107924 4.951374 131 H 14.020644 16.082896 9.602659 132 H 15.786642 16.417016 9.691789 133 H 14.905835 15.887800 11.158723 134 H 12.471056 9.486265 13.032988 135 H 13.751038 10.729407 13.109616 136 H 13.761867 9.513626 11.778509 137 H 17.123195 11.736799 10.777480 138 H 17.594498 10.149819 11.480076 139 H 15.907509 10.748360 11.636638 140 H 12.735552 5.168152 12.007219 141 H 12.981950 6.939469 12.077643 142 H 14.295836 5.837631 12.601731 143 H 13.812856 3.649863 3.228419 144 H 15.331063 4.420440 2.647664 145 H 13.771562 5.307978 2.554562 146 H 16.467049 11.156209 2.772958 147 H 15.263104 9.875525 2.427703 148 H 17.015757 9.539353 2.206710 149 H 12.739722 7.706332 2.994104 150 H 11.989326 8.675071 1.690905 151 H 12.531058 6.997392 1.348093 152 H 8.578171 2.567743 4.642070 153 H 9.545137 1.068266 4.865373 154 H 9.533986 1.896944 3.273868 155 H 13.076011 3.415314 9.714998 156 H 12.589447 1.687213 9.615784 157 H 12.335005 2.601463 11.139352 158 H 11.120230 8.077154 11.833896 159 H 10.256388 7.408740 13.267707 160 H 9.737760 8.972824 12.530126 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.291E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.163707 Norm of Displacement of Cartesian Coordinates: 0.183632 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 234 -18979.0196610 -0.0000490 0.000362 0.030155 Step 234 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.489778E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.361950E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.301548E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609707Ha -20.4272965Ha 1.49E-02 103.1m 1 Ef -18978.602634Ha -20.4202241Ha 1.16E-02 103.2m 2 Ef -18978.610703Ha -20.4282926Ha 2.57E-03 103.2m 3 Ef -18978.609958Ha -20.4275484Ha 1.24E-03 103.2m 4 Ef -18978.609848Ha -20.4274380Ha 8.60E-04 103.2m 5 Ef -18978.609806Ha -20.4273960Ha 5.91E-04 103.2m 6 Ef -18978.609798Ha -20.4273875Ha 9.15E-05 103.3m 7 Ef -18978.609817Ha -20.4274073Ha 3.96E-05 103.3m 8 Ef -18978.609822Ha -20.4274117Ha 1.87E-05 103.3m 9 Ef -18978.609823Ha -20.4274130Ha 1.09E-05 103.3m 10 Ef -18978.609824Ha -20.4274138Ha 6.59E-06 103.3m 11 Ef -18978.609825Ha -20.4274149Ha 2.48E-06 103.4m 12 Ef -18978.609825Ha -20.4274154Ha 1.05E-06 103.4m 13 Ef -18978.609826Ha -20.4274155Ha 6.46E-07 103.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16863Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.12000Ha -3.265eV 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 16.584104 20.951537 17.346697 -0.000314 0.000032 0.000045 df S 14.483966 21.386164 21.417138 -0.000301 -0.000217 0.000163 df Au 16.828503 20.805069 8.601926 -0.000094 -0.000103 -0.000175 df S 14.375086 21.281282 4.729543 0.000350 0.000190 0.000048 df Au 18.221699 24.047211 13.006072 -0.002068 -0.000386 -0.000387 df Au 21.970133 26.411503 16.020378 0.000050 0.001728 0.001399 df Au 13.908357 25.476236 10.204206 0.000090 0.002122 0.000041 df Au 14.436669 15.481594 12.605016 0.000415 0.000392 -0.000059 df Au 10.504295 17.481830 15.614814 -0.004160 -0.003118 -0.000439 df Au 15.476154 11.029791 9.886548 -0.003899 -0.002841 -0.000124 df Au 23.375980 22.255989 13.222278 0.000847 -0.000253 -0.000763 df Au 26.853741 19.863274 16.178921 -0.006673 0.001813 -0.001001 df Au 22.292066 26.517859 10.589977 -0.000493 -0.002171 -0.000336 df Au 27.521831 19.601739 10.882080 0.006062 -0.001657 0.000455 df Au 13.474147 20.876248 12.874360 0.000990 0.001695 -0.000505 df S 8.239437 15.200928 18.808128 0.000421 -0.000248 0.000559 df S 31.097057 18.024593 8.597094 0.000026 -0.000203 0.000174 df Au 23.837520 16.501322 13.211781 0.001124 0.001683 -0.000390 df Au 21.632911 19.221475 17.627054 0.000731 0.000222 0.000059 df S 22.796170 21.270996 21.636045 -0.000290 -0.000145 -0.000101 df Au 22.098925 19.500719 8.802799 -0.000109 -0.000546 -0.000044 df S 23.859781 21.535030 5.062065 -0.000031 0.000326 -0.000097 df Au 23.460030 12.167543 16.339551 0.003526 -0.001536 0.002036 df S 22.120428 30.489091 8.361487 0.000389 -0.000080 -0.000188 df S 21.167622 30.021903 18.659723 0.000635 0.000775 -0.000567 df Au 19.565853 12.982655 12.965226 -0.001379 0.000392 -0.000962 df S 26.752186 11.121200 19.268744 0.001048 -0.000359 -0.000593 df Au 24.025327 11.718697 10.905143 -0.004792 0.002001 -0.000448 df S 27.762632 9.815398 9.152250 0.000012 0.000173 -0.000173 df S 31.051433 18.731378 17.718391 0.000377 -0.000073 0.000063 df Au 15.500788 10.774216 15.193659 0.003821 0.002835 0.000028 df S 12.285149 7.702454 16.303781 0.000320 -0.000158 0.000263 df S 12.663588 8.852229 7.047067 0.000274 -0.000385 -0.000120 df S 13.330895 29.330612 7.859977 -0.000125 -0.000066 -0.000018 df Au 17.529127 15.651318 17.272617 0.001242 -0.001493 -0.000600 df S 16.955667 13.426801 21.239912 -0.000560 0.000658 0.000312 df Au 18.374452 15.688773 8.487184 -0.000131 0.000154 0.000368 df S 19.703994 13.311222 4.750955 -0.000036 -0.000448 0.000165 df Au 13.633382 25.345762 15.554394 0.000461 -0.001584 -0.000182 df Au 10.309393 17.853016 10.264471 0.003529 0.002443 -0.000000 df S 7.011963 15.629674 8.056138 -0.000119 0.000681 0.000357 df S 12.453076 29.549135 16.943747 -0.000079 -0.000190 0.000131 df Au 10.266975 11.462887 17.554979 -0.000315 0.000388 -0.000457 df Au 9.876235 12.290572 7.489687 0.000026 -0.000112 -0.000041 df Au 16.801157 29.713327 17.865507 -0.000235 -0.000341 -0.000228 df Au 17.721534 29.878736 8.166165 -0.000413 -0.000044 0.000049 df Au 28.857656 14.976513 18.631604 -0.000213 0.000103 -0.000149 df Au 29.330148 13.951355 8.743472 -0.000266 0.000026 0.000169 df Au 20.265877 9.626027 7.190502 0.000240 0.000336 -0.000257 df S 20.763927 5.652555 9.156239 -0.000075 -0.000004 0.000200 df Au 20.372899 6.213567 13.535824 0.000034 -0.000067 -0.000128 df Au 19.042726 9.880326 19.494667 0.000052 0.000027 -0.000021 df S 20.136411 5.838175 17.950747 -0.000193 0.000153 0.000108 df Au 26.444848 24.179354 7.555006 -0.000018 -0.000170 -0.000044 df S 29.769780 26.422114 9.508906 -0.000045 0.000134 0.000128 df Au 29.059705 26.324134 13.880584 0.000064 0.000013 -0.000084 df Au 25.732805 24.004151 19.699294 0.000221 0.000038 -0.000164 df S 29.100693 26.550851 18.306225 -0.000174 -0.000023 0.000158 df Au 10.618710 22.321273 6.895719 -0.000318 -0.000008 0.000157 df S 6.702346 23.496969 8.685981 0.000024 -0.000014 -0.000099 df Au 7.188115 23.340231 13.101533 -0.000012 -0.000459 -0.000088 df Au 10.712239 22.425066 19.296761 0.000382 0.000147 -0.000047 df S 6.827126 23.669655 17.510423 -0.000590 0.000142 0.000174 df Au 18.864848 18.612809 13.069469 0.000446 -0.002077 0.002385 df C 6.517172 16.982138 4.897148 -0.000174 -0.000052 -0.000231 df C 13.982450 9.212018 3.855743 -0.000083 0.000034 0.000052 df C 9.756425 15.981934 21.831026 -0.000189 -0.000043 -0.000076 df C 13.091783 6.097546 19.275189 -0.000069 -0.000099 -0.000190 df C 4.501624 21.277577 18.446221 0.000290 0.000111 -0.000073 df C 6.387937 26.890296 8.021886 0.000220 0.000125 -0.000052 df C 13.949474 18.037818 3.566211 0.000010 -0.000176 0.000108 df C 15.746056 24.308807 22.787972 0.000609 -0.000010 -0.000139 df C 10.829606 29.407952 20.009669 0.000025 -0.000092 0.000069 df C 21.502573 29.057573 21.979443 -0.000082 -0.000155 -0.000088 df C 23.145295 30.085827 5.066042 0.000087 0.000044 0.000272 df C 12.875294 28.506767 4.513962 0.000064 0.000013 0.000038 df C 21.247394 23.437717 3.817222 -0.000061 -0.000077 0.000153 df C 29.299503 29.764466 8.715203 0.000039 -0.000027 0.000115 df C 28.285789 29.842040 19.017381 -0.000035 -0.000079 0.000027 df C 24.817663 19.136846 23.488522 -0.000179 -0.000481 -0.000062 df C 31.726355 20.245161 20.767124 -0.000172 0.000008 0.000057 df C 25.451676 11.295812 22.480969 -0.000690 -0.000172 -0.000317 df C 27.148010 8.664472 5.937404 -0.000004 -0.000004 0.000028 df C 30.723189 19.033196 5.294167 -0.000054 0.000184 0.000061 df C 22.878688 14.484301 3.992278 0.000158 -0.000075 -0.000062 df C 17.932373 3.863952 8.248835 0.000026 -0.000094 -0.000059 df C 23.344405 5.037052 18.980974 0.000051 -0.000258 -0.000125 df C 19.189093 15.069378 23.307698 -0.000210 -0.000181 -0.000026 df H 5.373847 15.640494 3.804309 0.000134 -0.000045 -0.000016 df H 8.307843 17.346554 3.930668 0.000040 0.000141 0.000070 df H 5.484239 18.761392 5.151056 -0.000031 -0.000024 0.000003 df H 12.533341 8.605871 2.501103 -0.000013 0.000029 -0.000021 df H 15.645503 7.978620 3.722323 0.000005 0.000000 -0.000002 df H 14.547902 11.166090 3.476333 0.000040 0.000002 0.000000 df H 11.818410 15.868845 21.692260 0.000007 0.000055 -0.000004 df H 9.064635 14.638595 23.252313 0.000042 0.000006 -0.000029 df H 9.192194 17.914336 22.335590 0.000033 0.000055 -0.000018 df H 14.474358 4.619735 18.828936 0.000010 0.000066 0.000016 df H 11.354045 5.247547 20.024038 -0.000029 0.000081 0.000019 df H 13.902604 7.406687 20.657475 0.000002 0.000026 0.000029 df H 4.313176 21.365936 20.509460 -0.000009 -0.000103 0.000015 df H 5.084033 19.377557 17.866233 -0.000029 -0.000056 -0.000043 df H 2.698194 21.780689 17.554788 -0.000031 -0.000091 -0.000011 df H 4.629141 27.538384 8.909766 -0.000056 0.000007 0.000002 df H 6.251596 27.118672 5.965090 -0.000080 -0.000029 0.000005 df H 7.997914 27.960873 8.762808 -0.000068 -0.000015 0.000057 df H 13.327274 16.766305 5.078607 0.000019 0.000032 -0.000007 df H 15.777781 17.394547 2.828780 -0.000021 0.000045 -0.000114 df H 12.552702 18.084225 2.033358 0.000017 0.000008 -0.000032 df H 15.848707 25.827685 21.376729 -0.000227 0.000093 0.000065 df H 17.654504 23.861224 23.465920 -0.000130 -0.000039 0.000131 df H 14.545618 24.877851 24.381899 -0.000091 0.000050 0.000029 df H 11.686857 28.014041 21.274604 0.000049 0.000109 0.000022 df H 8.860462 28.876186 19.637512 -0.000024 -0.000011 0.000023 df H 10.906760 31.295976 20.864850 -0.000011 0.000052 0.000009 df H 20.605813 30.506778 23.161437 0.000066 0.000050 0.000031 df H 23.529710 28.953487 22.404381 0.000039 0.000067 0.000063 df H 20.638709 27.211984 22.324881 -0.000007 0.000047 -0.000015 df H 22.894036 31.907556 4.106616 0.000012 0.000017 -0.000039 df H 22.037920 28.630348 4.107331 0.000013 -0.000024 -0.000020 df H 25.144124 29.540707 5.062270 -0.000028 -0.000043 -0.000026 df H 10.938913 27.800849 4.292943 -0.000008 0.000010 -0.000010 df H 14.206099 27.050364 3.891353 -0.000006 -0.000013 -0.000033 df H 13.132010 30.236773 3.398387 0.000051 0.000002 -0.000009 df H 22.012519 24.682349 2.345727 -0.000051 0.000016 -0.000046 df H 20.331862 24.539157 5.312991 0.000029 0.000017 -0.000004 df H 19.866342 22.135470 2.984824 0.000112 0.000013 -0.000068 df H 29.474686 29.955347 6.657605 -0.000011 0.000008 -0.000023 df H 30.812048 30.840371 9.639217 0.000027 -0.000028 -0.000061 df H 27.450587 30.446762 9.352102 -0.000018 -0.000002 -0.000016 df H 26.493500 30.395647 18.140852 0.000032 0.000011 -0.000009 df H 29.830826 31.027174 18.303614 0.000039 -0.000000 0.000014 df H 28.170670 30.030365 21.079285 0.000089 0.000003 0.000005 df H 23.573271 17.927063 24.622834 -0.000013 0.000158 0.000115 df H 25.998067 20.271240 24.761313 0.000091 0.000031 -0.000001 df H 26.007504 17.974156 22.246631 0.000095 0.000136 -0.000009 df H 32.351114 22.179258 20.361596 0.000021 -0.000001 -0.000001 df H 33.249902 19.182853 21.689271 0.000008 -0.000003 0.000001 df H 30.060227 20.307084 21.990325 0.000070 -0.000067 0.000009 df H 24.063263 9.769633 22.693375 0.000210 -0.000095 0.000062 df H 24.539672 13.116259 22.827318 0.000327 0.000178 0.000104 df H 27.015128 11.026051 23.818155 0.000020 0.000069 0.000090 df H 26.105728 6.881228 6.116356 0.000008 -0.000030 0.000014 df H 28.977999 8.332652 5.020778 -0.000007 -0.000022 0.000017 df H 26.032454 10.011422 4.834522 -0.000017 -0.000000 -0.000011 df H 31.095987 21.071625 5.225490 0.000021 -0.000046 -0.000002 df H 28.817630 18.651870 4.583868 0.000023 -0.000086 -0.000022 df H 32.127866 18.014018 4.157096 -0.000011 -0.000031 -0.000036 df H 24.085040 14.558188 5.675775 -0.000030 0.000054 0.000036 df H 22.674175 16.394267 3.213063 -0.000006 0.000059 0.000045 df H 23.696837 13.224030 2.562461 -0.000065 0.000083 -0.000021 df H 16.200447 4.861582 8.786186 0.000023 -0.000014 -0.000014 df H 18.022359 2.023475 9.200438 0.000051 -0.000006 -0.000027 df H 17.994550 3.591447 6.193891 0.000018 0.000044 -0.000029 df H 24.724583 6.448329 18.357758 0.000001 0.000075 0.000078 df H 23.802046 3.182572 18.174091 -0.000056 0.000009 0.000037 df H 23.323325 4.914449 21.050952 -0.000020 0.000077 0.000037 df H 21.016924 15.270377 22.366533 0.000038 0.000074 0.000002 df H 19.385692 13.995431 25.071313 -0.000029 0.000013 0.000009 df H 18.397180 16.950775 23.683061 0.000010 0.000061 -0.000012 df binding energy -20.8373000Ha -567.01202eV -13075.864kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2174426Ha Electrostatic = 5.1350085Ha Exchange-correlation = 7.3490963Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4098845Ha ===================== Total DFT-D energy = -18979.0197100Ha Total Energy Binding E Time Iter Ef -18979.019710Ha -20.8373000Ha 103.5m 15 Df binding energy extrapolated to T=0K -20.8373000 Ha -567.01202 eV Evaluating last optimization step: Predicted energy change = -0.291E-04 Ha Actual energy change = -0.491E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.775930 11.087076 9.179477 2 S 7.664585 11.317071 11.333461 3 Au 8.905261 11.009568 4.551943 4 S 7.606968 11.261569 2.502766 5 Au 9.642508 12.725236 6.882517 6 Au 11.626094 13.976366 8.477619 7 Au 7.359986 13.481443 5.399833 8 Au 7.639556 8.192507 6.670287 9 Au 5.558633 9.250986 8.263004 10 Au 8.189628 5.836714 5.231736 11 Au 12.370036 11.777362 6.996928 12 Au 14.210388 10.511192 8.561516 13 Au 11.796453 14.032647 5.603975 14 Au 14.563926 10.372794 5.758549 15 Au 7.130211 11.047235 6.812818 16 S 4.360122 8.043985 9.952833 17 S 16.455854 9.538204 4.549386 18 Au 12.614273 8.732124 6.991373 19 Au 11.447644 10.171566 9.327835 20 S 12.063214 11.256126 11.449302 21 Au 11.694248 10.319336 4.658241 22 S 12.626052 11.395847 2.678729 23 Au 12.414513 6.438786 8.646518 24 S 11.705626 16.134132 4.424708 25 S 11.201423 15.886907 9.874300 26 Au 10.353803 6.870125 6.860902 27 S 14.156647 5.885086 10.196580 28 Au 12.713655 6.201267 5.770753 29 S 14.691352 5.194085 4.843162 30 S 16.431711 9.912219 9.376169 31 Au 8.202664 5.701469 8.040138 32 S 6.501021 4.075963 8.627589 33 S 6.701282 4.684398 3.729147 34 S 7.054406 15.521091 4.159320 35 Au 9.276014 8.282321 9.140275 36 S 8.972553 7.105157 11.239677 37 Au 9.723341 8.302141 4.491225 38 S 10.426905 7.043996 2.514097 39 Au 7.214475 13.412400 8.231031 40 Au 5.455496 9.447409 5.431724 41 S 3.710571 8.270868 4.263124 42 S 6.589884 15.636729 8.966245 43 Au 5.433049 6.065898 9.289695 44 Au 5.226278 6.503891 3.963372 45 Au 8.890789 15.723616 9.454019 46 Au 9.377832 15.811146 4.321349 47 Au 15.270814 7.925229 9.859420 48 Au 15.520846 7.382739 4.626846 49 Au 10.724240 5.093874 3.805050 50 S 10.987797 2.991203 4.845273 51 Au 10.780874 3.288078 7.162850 52 Au 10.076977 5.228443 10.316133 53 S 10.655730 3.089429 9.499126 54 Au 13.994011 12.795163 3.997937 55 S 15.753489 13.981981 5.031896 56 Au 15.377734 13.930132 7.345289 57 Au 13.617214 12.702450 10.424417 58 S 15.399423 14.050105 9.687237 59 Au 5.619179 11.811909 3.649058 60 S 3.546729 12.434060 4.596423 61 Au 3.803787 12.351119 6.933032 62 Au 5.668673 11.866834 10.211406 63 S 3.612759 12.525442 9.266117 64 Au 9.982848 9.849474 6.916065 65 C 3.448739 8.986561 2.591459 66 C 7.399194 4.874790 2.040371 67 C 5.162878 8.457275 11.552481 68 C 6.927873 3.226682 10.199991 69 C 2.382157 11.259609 9.761320 70 C 3.380351 14.229732 4.244999 71 C 7.381744 9.545202 1.887158 72 C 8.332454 12.863667 12.058875 73 C 5.730781 15.562018 10.588661 74 C 11.378672 15.376605 11.631020 75 C 12.247963 15.920734 2.680834 76 C 6.813312 15.085132 2.388686 77 C 11.243637 12.402706 2.019987 78 C 15.504629 15.750677 4.611887 79 C 14.968195 15.791728 10.063564 80 C 13.132942 10.126783 12.429591 81 C 16.788864 10.713278 10.989489 82 C 13.468447 5.977487 11.896416 83 C 14.366108 4.585041 3.141939 84 C 16.258011 10.071933 2.801553 85 C 12.106880 7.664762 2.112623 86 C 9.489403 2.044715 4.365096 87 C 12.353327 2.665493 10.044299 88 C 10.154431 7.974371 12.333903 89 H 2.843718 8.276593 2.013153 90 H 4.396321 9.179401 2.080020 91 H 2.902134 9.928101 2.725821 92 H 6.632358 4.554031 1.323527 93 H 8.279243 4.222104 1.969768 94 H 7.698418 5.908840 1.839596 95 H 6.254033 8.397431 11.479050 96 H 4.796798 7.746411 12.304594 97 H 4.864300 9.479858 11.819485 98 H 7.659501 2.444659 9.963844 99 H 6.008302 2.776882 10.596265 100 H 7.356941 3.919450 10.931465 101 H 2.282434 11.306366 10.853139 102 H 2.690354 10.254162 9.454403 103 H 1.427823 11.525844 9.289594 104 H 2.449636 14.572685 4.714845 105 H 3.308202 14.350583 3.156590 106 H 4.232314 14.796257 4.637079 107 H 7.052490 8.872346 2.687483 108 H 8.349242 9.204798 1.496926 109 H 6.642604 9.569760 1.076007 110 H 8.386774 13.667422 11.312078 111 H 9.342361 12.626816 12.417630 112 H 7.697210 13.164792 12.902345 113 H 6.184419 14.824392 11.258035 114 H 4.688755 15.280619 10.391724 115 H 5.771609 16.561117 11.041203 116 H 10.904126 16.143492 12.256504 117 H 12.451386 15.321526 11.855888 118 H 10.921534 14.399962 11.813818 119 H 12.115002 16.884751 2.173128 120 H 11.661965 15.150528 2.173506 121 H 13.305697 15.632269 2.678838 122 H 5.788624 14.711576 2.271728 123 H 7.517544 14.314436 2.059215 124 H 6.949161 16.000611 1.798349 125 H 11.648523 13.061337 1.241305 126 H 10.759158 12.985563 2.811514 127 H 10.512816 11.713586 1.579501 128 H 15.597332 15.851687 3.523053 129 H 16.305034 16.320022 5.100854 130 H 14.526225 16.111733 4.948919 131 H 14.019757 16.084684 9.599725 132 H 15.785793 16.418873 9.685855 133 H 14.907277 15.891385 11.154677 134 H 12.474438 9.486593 13.029843 135 H 13.757585 10.727078 13.103122 136 H 13.762579 9.511514 11.772410 137 H 17.119472 11.736758 10.774892 138 H 17.595090 10.151129 11.477468 139 H 15.907187 10.746046 11.636779 140 H 12.733730 5.169867 12.008817 141 H 12.985835 6.940825 12.079697 142 H 14.295790 5.834735 12.604025 143 H 13.814556 3.641389 3.236636 144 H 15.334497 4.409450 2.656881 145 H 13.775782 5.297817 2.558319 146 H 16.455288 11.150624 2.765210 147 H 15.249633 9.870144 2.425678 148 H 17.001334 9.532608 2.199841 149 H 12.745254 7.703861 3.003491 150 H 11.998657 8.675472 1.700280 151 H 12.539826 6.997855 1.355996 152 H 8.572907 2.572639 4.649449 153 H 9.537022 1.070777 4.868662 154 H 9.522306 1.900512 3.277666 155 H 13.083686 3.412309 9.714507 156 H 12.595500 1.684145 9.617315 157 H 12.342172 2.600615 11.139684 158 H 11.121677 8.080736 11.835860 159 H 10.258466 7.406063 13.267168 160 H 9.735368 8.969964 12.532536 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.284E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.152456 Norm of Displacement of Cartesian Coordinates: 0.170392 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 235 -18979.0197100 -0.0000491 0.000413 0.025379 Step 235 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.490927E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.412887E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.253787E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609701Ha -20.4272909Ha 1.49E-02 103.6m 1 Ef -18978.602627Ha -20.4202169Ha 1.16E-02 103.6m 2 Ef -18978.610698Ha -20.4282875Ha 2.57E-03 103.6m 3 Ef -18978.609952Ha -20.4275422Ha 1.24E-03 103.6m 4 Ef -18978.609842Ha -20.4274316Ha 8.61E-04 103.7m 5 Ef -18978.609800Ha -20.4273895Ha 5.92E-04 103.7m 6 Ef -18978.609791Ha -20.4273809Ha 9.15E-05 103.7m 7 Ef -18978.609811Ha -20.4274008Ha 3.96E-05 103.7m 8 Ef -18978.609815Ha -20.4274051Ha 1.88E-05 103.7m 9 Ef -18978.609817Ha -20.4274065Ha 1.09E-05 103.8m 10 Ef -18978.609817Ha -20.4274073Ha 6.61E-06 103.8m 11 Ef -18978.609818Ha -20.4274083Ha 2.48E-06 103.8m 12 Ef -18978.609819Ha -20.4274088Ha 1.05E-06 103.8m 13 Ef -18978.609819Ha -20.4274090Ha 6.45E-07 103.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16863Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11999Ha -3.265eV 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 16.586167 20.953684 17.347146 -0.000351 0.000037 -0.000018 df S 14.478810 21.385565 21.414000 -0.000138 0.000319 0.000372 df Au 16.820741 20.801527 8.601594 -0.000168 -0.000145 -0.000228 df S 14.369316 21.272645 4.726878 0.000231 0.000118 0.000049 df Au 18.222081 24.048796 13.005694 -0.002098 -0.000336 -0.000303 df Au 21.966204 26.416730 16.021791 0.000047 0.001672 0.001299 df Au 13.909512 25.476918 10.201562 0.000093 0.002347 -0.000007 df Au 14.437229 15.481075 12.608027 0.000527 0.000264 -0.000060 df Au 10.505675 17.483262 15.620083 -0.004264 -0.003145 -0.000347 df Au 15.480147 11.032231 9.888776 -0.003911 -0.002847 -0.000169 df Au 23.375677 22.260215 13.222276 0.000848 -0.000305 -0.000842 df Au 26.850598 19.862044 16.178100 -0.006801 0.001784 -0.000982 df Au 22.291886 26.524709 10.594044 -0.000513 -0.002106 -0.000239 df Au 27.518482 19.607218 10.881076 0.006081 -0.001639 0.000469 df Au 13.474473 20.876938 12.877531 0.000940 0.001729 -0.000460 df S 8.244193 15.195784 18.809310 0.000353 -0.000129 0.000377 df S 31.083580 18.020607 8.587299 -0.000027 -0.000186 0.000131 df Au 23.838641 16.500539 13.209765 0.001178 0.001627 -0.000413 df Au 21.633653 19.223384 17.627258 0.000807 0.000245 0.000147 df S 22.800865 21.272188 21.633844 -0.000255 -0.000129 -0.000174 df Au 22.093524 19.505080 8.804702 -0.000091 -0.000546 -0.000088 df S 23.852059 21.539726 5.065307 -0.000063 0.000195 -0.000048 df Au 23.466043 12.168330 16.340949 0.003547 -0.001546 0.002017 df S 22.123814 30.493955 8.362040 0.000546 -0.000136 -0.000225 df S 21.170998 30.021869 18.674613 0.000568 0.000845 -0.000356 df Au 19.568863 12.984443 12.967628 -0.001416 0.000395 -0.000967 df S 26.754239 11.116616 19.273477 0.000964 -0.000444 -0.000548 df Au 24.027626 11.717894 10.906501 -0.004707 0.002036 -0.000529 df S 27.763268 9.807261 9.160617 -0.000016 0.000264 -0.000028 df S 31.047816 18.726691 17.716805 0.000250 -0.000256 0.000198 df Au 15.505751 10.774551 15.197211 0.003913 0.002920 0.000072 df S 12.293704 7.697486 16.311940 0.000185 -0.000146 0.000251 df S 12.667522 8.863963 7.043657 0.000332 -0.000287 -0.000133 df S 13.334493 29.328954 7.856716 -0.000154 -0.000167 0.000064 df Au 17.527927 15.654071 17.274397 0.001160 -0.001478 -0.000559 df S 16.967421 13.422820 21.237275 -0.000454 0.000648 0.000173 df Au 18.373680 15.689456 8.488067 -0.000182 0.000186 0.000335 df S 19.714523 13.312656 4.755513 -0.000051 -0.000482 0.000242 df Au 13.635742 25.345467 15.552253 0.000541 -0.001854 -0.000263 df Au 10.308714 17.857911 10.268324 0.003512 0.002446 -0.000032 df S 7.011650 15.634832 8.060909 -0.000025 0.000706 0.000280 df S 12.458553 29.548488 16.946393 -0.000221 -0.000111 0.000221 df Au 10.273564 11.456585 17.559554 -0.000202 0.000200 -0.000409 df Au 9.877936 12.299226 7.490271 -0.000001 -0.000078 -0.000042 df Au 16.806457 29.713731 17.873825 -0.000021 -0.000292 -0.000273 df Au 17.725041 29.879898 8.165535 -0.000354 -0.000083 -0.000016 df Au 28.858784 14.972633 18.631896 -0.000087 0.000271 -0.000276 df Au 29.324300 13.944517 8.742925 -0.000294 -0.000058 0.000135 df Au 20.268425 9.625508 7.192248 0.000269 0.000352 -0.000299 df S 20.756537 5.650678 9.155636 -0.000091 0.000115 0.000263 df Au 20.378375 6.208207 13.535590 -0.000005 -0.000096 -0.000246 df Au 19.055007 9.877892 19.490988 -0.000019 0.000082 -0.000070 df S 20.150178 5.834198 17.951123 -0.000066 0.000120 0.000146 df Au 26.442261 24.185125 7.552956 -0.000045 -0.000115 -0.000042 df S 29.768509 26.430701 9.502259 0.000035 0.000067 0.000186 df Au 29.057269 26.330687 13.873632 0.000009 0.000087 -0.000087 df Au 25.733710 24.006715 19.694681 0.000202 0.000060 -0.000158 df S 29.099868 26.553270 18.299514 -0.000197 -0.000116 0.000201 df Au 10.614760 22.322130 6.889687 -0.000399 -0.000017 0.000216 df S 6.701212 23.508667 8.674964 0.000131 0.000064 -0.000016 df Au 7.188269 23.340744 13.087951 0.000068 -0.000499 -0.000172 df Au 10.709809 22.410931 19.281238 0.000599 -0.000069 -0.000103 df S 6.824327 23.662464 17.496221 -0.000704 0.000304 0.000035 df Au 18.865747 18.613398 13.070903 0.000513 -0.002145 0.002425 df C 6.511128 16.986093 4.903076 -0.000096 -0.000050 -0.000109 df C 13.987403 9.229082 3.853706 -0.000101 0.000019 0.000099 df C 9.759850 15.972901 21.835152 -0.000080 0.000032 0.000071 df C 13.101916 6.100443 19.287383 -0.000097 0.000015 -0.000132 df C 4.495370 21.270120 18.425911 0.000106 -0.000006 0.000045 df C 6.396077 26.903984 8.018420 0.000112 0.000093 0.000012 df C 13.943580 18.028495 3.566045 0.000036 -0.000142 0.000021 df C 15.725169 24.310765 22.783834 0.000214 -0.000722 -0.000286 df C 10.829099 29.399372 20.007876 0.000110 -0.000127 -0.000075 df C 21.504561 29.047362 21.991000 0.000020 -0.000103 -0.000111 df C 23.142655 30.090565 5.065330 -0.000114 0.000057 0.000356 df C 12.880257 28.505073 4.510291 0.000016 0.000010 -0.000043 df C 21.240539 23.446617 3.825070 0.000000 -0.000118 0.000093 df C 29.292742 29.773096 8.709413 0.000067 0.000059 -0.000037 df C 28.284763 29.844768 19.009312 -0.000063 -0.000113 0.000009 df C 24.825228 19.136256 23.480795 -0.000203 -0.000330 -0.000013 df C 31.727292 20.245535 20.762030 -0.000159 0.000068 0.000105 df C 25.454234 11.294288 22.486050 -0.000457 -0.000112 -0.000106 df C 27.151143 8.651848 5.946316 -0.000021 0.000013 -0.000040 df C 30.701275 19.023376 5.284025 -0.000018 0.000097 0.000094 df C 22.892470 14.483854 4.008622 0.000051 -0.000023 -0.000023 df C 17.917702 3.870154 8.255148 0.000044 -0.000093 -0.000055 df C 23.358373 5.034055 18.980293 0.000074 -0.000189 -0.000084 df C 19.198384 15.066081 23.307415 -0.000148 -0.000111 0.000038 df H 5.368795 15.642043 3.811973 0.000112 -0.000048 -0.000016 df H 8.299786 17.353517 3.933943 0.000036 0.000124 0.000055 df H 5.474397 18.763168 5.156978 -0.000066 -0.000042 -0.000014 df H 12.539294 8.623792 2.497525 -0.000024 0.000030 -0.000032 df H 15.651600 7.997330 3.719142 0.000014 0.000007 -0.000002 df H 14.551394 11.184181 3.477169 0.000040 0.000001 -0.000005 df H 11.821858 15.861241 21.696225 -0.000005 0.000032 -0.000020 df H 9.068439 14.625292 23.252721 0.000034 -0.000029 -0.000039 df H 9.193420 17.903586 22.343442 0.000013 0.000038 -0.000015 df H 14.484599 4.621505 18.844733 0.000003 0.000030 0.000026 df H 11.364736 5.251274 20.038456 -0.000022 0.000056 -0.000008 df H 13.912748 7.413198 20.666100 0.000015 0.000017 0.000018 df H 4.307607 21.354001 20.489219 0.000046 -0.000090 -0.000020 df H 5.076424 19.371389 17.840854 -0.000017 -0.000026 -0.000050 df H 2.693604 21.778533 17.534383 0.000024 -0.000065 -0.000055 df H 4.638883 27.554881 8.907257 -0.000038 0.000002 0.000010 df H 6.261672 27.137246 5.962037 -0.000032 -0.000029 -0.000000 df H 8.008965 27.968607 8.761504 -0.000044 -0.000009 0.000022 df H 13.321134 16.758129 5.079423 0.000034 0.000020 0.000003 df H 15.772194 17.384714 2.829900 -0.000025 0.000043 -0.000087 df H 12.546982 18.073780 2.033097 0.000015 0.000016 -0.000011 df H 15.826229 25.831151 21.373604 -0.000150 0.000183 0.000080 df H 17.635396 23.874767 23.464748 -0.000061 0.000092 0.000054 df H 14.521311 24.878370 24.375826 -0.000085 0.000128 0.000011 df H 11.681833 28.000883 21.270680 0.000016 0.000125 0.000034 df H 8.860218 28.870346 19.630115 -0.000046 -0.000014 0.000026 df H 10.905996 31.284146 20.870458 0.000007 0.000050 0.000072 df H 20.610538 30.494763 23.177313 0.000021 0.000025 0.000031 df H 23.531533 28.937220 22.414530 0.000015 0.000069 0.000026 df H 20.636421 27.202875 22.331628 -0.000041 0.000051 -0.000003 df H 22.893934 31.913665 4.107770 0.000031 0.000019 -0.000036 df H 22.031134 28.638269 4.106681 0.000036 -0.000022 -0.000028 df H 25.140595 29.541573 5.057421 0.000020 -0.000046 -0.000043 df H 10.944440 27.798156 4.288568 0.000019 0.000021 -0.000008 df H 14.212176 27.049318 3.888638 -0.000009 -0.000011 -0.000003 df H 13.136551 30.235501 3.395390 0.000043 0.000003 0.000015 df H 22.006233 24.692872 2.355342 -0.000038 0.000047 0.000003 df H 20.327739 24.547394 5.323139 0.000017 0.000040 -0.000003 df H 19.856139 22.147881 2.992581 0.000054 0.000025 -0.000033 df H 29.464901 29.964790 6.651804 -0.000054 -0.000017 0.000005 df H 30.804069 30.850767 9.633326 -0.000012 -0.000027 -0.000004 df H 27.443573 30.452175 9.349134 -0.000014 0.000009 0.000018 df H 26.491174 30.396941 18.134620 0.000037 0.000017 -0.000012 df H 29.828366 31.029806 18.292090 0.000047 0.000010 -0.000005 df H 28.172020 30.035692 21.071110 0.000089 0.000027 -0.000002 df H 23.582069 17.926776 24.616703 -0.000008 0.000117 0.000025 df H 26.010838 20.268209 24.750727 0.000129 0.000001 -0.000041 df H 26.010329 17.971417 22.236068 0.000099 0.000060 -0.000002 df H 32.348729 22.179558 20.351516 0.000021 -0.000032 -0.000024 df H 33.254266 19.186518 21.682280 0.000018 0.000002 -0.000018 df H 30.063613 20.307087 21.988491 0.000073 -0.000074 -0.000010 df H 24.061010 9.772129 22.696563 0.000138 -0.000061 0.000017 df H 24.544924 13.116235 22.831602 0.000227 0.000137 0.000059 df H 27.016699 11.020070 23.823061 -0.000009 0.000042 0.000035 df H 26.106683 6.869971 6.126014 0.000002 -0.000032 -0.000000 df H 28.982175 8.317134 5.032709 0.000004 -0.000024 0.000018 df H 26.038597 9.998580 4.840177 -0.000011 -0.000003 -0.000000 df H 31.074454 21.061631 5.210510 0.000012 -0.000028 -0.000010 df H 28.793555 18.642120 4.579590 0.000017 -0.000045 -0.000012 df H 32.102631 18.001810 4.145071 -0.000004 -0.000018 -0.000024 df H 24.094376 14.553108 5.695578 0.000007 0.000012 0.000020 df H 22.692978 16.395232 3.231835 0.000014 0.000043 0.000062 df H 23.714291 13.224711 2.579727 -0.000020 0.000055 -0.000012 df H 16.189742 4.871756 8.797699 0.000008 -0.000022 0.000002 df H 18.005785 2.029178 9.205896 0.000050 0.000001 -0.000024 df H 17.972872 3.598007 6.199925 -0.000012 0.000053 -0.000034 df H 24.738663 6.444587 18.355866 -0.000005 0.000047 0.000062 df H 23.815168 3.178804 18.174595 -0.000064 -0.000004 0.000043 df H 23.337268 4.912316 21.050242 -0.000055 0.000054 0.000015 df H 21.025228 15.272616 22.365898 0.000013 0.000034 0.000016 df H 19.397563 13.988775 25.068549 -0.000041 0.000023 -0.000028 df H 18.402113 16.944767 23.687038 -0.000010 0.000039 0.000012 df binding energy -20.8373491Ha -567.01336eV -13075.895kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2405415Ha Electrostatic = 5.1570838Ha Exchange-correlation = 7.3501264Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4099401Ha ===================== Total DFT-D energy = -18979.0197591Ha Total Energy Binding E Time Iter Ef -18979.019759Ha -20.8373491Ha 103.9m 15 Df binding energy extrapolated to T=0K -20.8373491 Ha -567.01336 eV Evaluating last optimization step: Predicted energy change = -0.284E-04 Ha Actual energy change = -0.491E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.777021 11.088212 9.179715 2 S 7.661856 11.316753 11.331801 3 Au 8.901153 11.007694 4.551767 4 S 7.603915 11.256999 2.501356 5 Au 9.642710 12.726075 6.882317 6 Au 11.624015 13.979132 8.478367 7 Au 7.360597 13.481804 5.398434 8 Au 7.639852 8.192232 6.671881 9 Au 5.559364 9.251744 8.265792 10 Au 8.191741 5.838005 5.232915 11 Au 12.369876 11.779598 6.996927 12 Au 14.208725 10.510541 8.561082 13 Au 11.796358 14.036272 5.606127 14 Au 14.562153 10.375693 5.758017 15 Au 7.130384 11.047600 6.814496 16 S 4.362639 8.041262 9.953458 17 S 16.448722 9.536095 4.544203 18 Au 12.614866 8.731709 6.990307 19 Au 11.448036 10.172577 9.327943 20 S 12.065698 11.256757 11.448137 21 Au 11.691390 10.321644 4.659248 22 S 12.621966 11.398332 2.680445 23 Au 12.417695 6.439203 8.647258 24 S 11.707418 16.136706 4.425001 25 S 11.203210 15.886889 9.882180 26 Au 10.355396 6.871071 6.862173 27 S 14.157733 5.882660 10.199085 28 Au 12.714872 6.200842 5.771472 29 S 14.691689 5.189779 4.847590 30 S 16.429797 9.909738 9.375329 31 Au 8.205290 5.701647 8.042018 32 S 6.505548 4.073334 8.631907 33 S 6.703364 4.690607 3.727343 34 S 7.056310 15.520214 4.157595 35 Au 9.275379 8.283777 9.141217 36 S 8.978772 7.103050 11.238282 37 Au 9.722933 8.302502 4.491692 38 S 10.432476 7.044754 2.516509 39 Au 7.215724 13.412244 8.229898 40 Au 5.455136 9.449999 5.433763 41 S 3.710405 8.273597 4.265649 42 S 6.592783 15.636386 8.967645 43 Au 5.436536 6.062564 9.292116 44 Au 5.227178 6.508470 3.963681 45 Au 8.893594 15.723829 9.458421 46 Au 9.379688 15.811761 4.321015 47 Au 15.271411 7.923176 9.859575 48 Au 15.517751 7.379121 4.626557 49 Au 10.725589 5.093600 3.805974 50 S 10.983886 2.990210 4.844954 51 Au 10.783772 3.285242 7.162726 52 Au 10.083476 5.227156 10.314187 53 S 10.663015 3.087325 9.499325 54 Au 13.992642 12.798217 3.996852 55 S 15.752817 13.986525 5.028379 56 Au 15.376444 13.933600 7.341610 57 Au 13.617693 12.703806 10.421976 58 S 15.398987 14.051385 9.683686 59 Au 5.617089 11.812363 3.645865 60 S 3.546129 12.440251 4.590593 61 Au 3.803868 12.351390 6.925845 62 Au 5.667387 11.859354 10.203192 63 S 3.611279 12.521637 9.258602 64 Au 9.983323 9.849786 6.916824 65 C 3.445540 8.988653 2.594596 66 C 7.401815 4.883820 2.039293 67 C 5.164690 8.452495 11.554665 68 C 6.933235 3.228216 10.206443 69 C 2.378847 11.255663 9.750572 70 C 3.384658 14.236975 4.243165 71 C 7.378625 9.540269 1.887070 72 C 8.321401 12.864703 12.056686 73 C 5.730513 15.557478 10.587712 74 C 11.379724 15.371202 11.637136 75 C 12.246566 15.923241 2.680457 76 C 6.815938 15.084235 2.386743 77 C 11.240009 12.407416 2.024140 78 C 15.501052 15.755244 4.608823 79 C 14.967652 15.793171 10.059295 80 C 13.136945 10.126471 12.425502 81 C 16.789360 10.713476 10.986793 82 C 13.469800 5.976680 11.899105 83 C 14.367766 4.578361 3.146655 84 C 16.246415 10.066737 2.796186 85 C 12.114173 7.664525 2.121272 86 C 9.481639 2.047997 4.368436 87 C 12.360719 2.663907 10.043938 88 C 10.159347 7.972627 12.333753 89 H 2.841044 8.277413 2.017209 90 H 4.392058 9.183086 2.081753 91 H 2.896926 9.929041 2.728955 92 H 6.635508 4.563514 1.321633 93 H 8.282470 4.232005 1.968085 94 H 7.700266 5.918414 1.840038 95 H 6.255858 8.393408 11.481148 96 H 4.798811 7.739371 12.304810 97 H 4.864948 9.474170 11.823640 98 H 7.664920 2.445595 9.972203 99 H 6.013959 2.778855 10.603894 100 H 7.362309 3.922896 10.936029 101 H 2.279487 11.300051 10.842428 102 H 2.686328 10.250898 9.440973 103 H 1.425394 11.524704 9.278796 104 H 2.454791 14.581415 4.713517 105 H 3.313534 14.360412 3.154974 106 H 4.238162 14.800349 4.636388 107 H 7.049241 8.868020 2.687915 108 H 8.346286 9.199594 1.497518 109 H 6.639577 9.564233 1.075869 110 H 8.374880 13.669256 11.310424 111 H 9.332250 12.633983 12.417010 112 H 7.684347 13.165066 12.899132 113 H 6.181760 14.817429 11.255959 114 H 4.688625 15.277529 10.387809 115 H 5.771205 16.554857 11.044171 116 H 10.906627 16.137133 12.264906 117 H 12.452351 15.312917 11.861258 118 H 10.920324 14.395142 11.817389 119 H 12.114948 16.887984 2.173738 120 H 11.658374 15.154719 2.173162 121 H 13.303830 15.632727 2.676272 122 H 5.791548 14.710151 2.269412 123 H 7.520760 14.313883 2.057779 124 H 6.951564 15.999938 1.796763 125 H 11.645197 13.066905 1.246393 126 H 10.756976 12.989921 2.816884 127 H 10.507416 11.720154 1.583606 128 H 15.592154 15.856684 3.519983 129 H 16.300811 16.325523 5.097737 130 H 14.522513 16.114597 4.947349 131 H 14.018526 16.085369 9.596428 132 H 15.784492 16.420266 9.679757 133 H 14.907991 15.894204 11.150351 134 H 12.479094 9.486442 13.026598 135 H 13.764343 10.725474 13.097521 136 H 13.764073 9.510064 11.766821 137 H 17.118210 11.736917 10.769558 138 H 17.597400 10.153068 11.473769 139 H 15.908979 10.746048 11.635808 140 H 12.732538 5.171188 12.010504 141 H 12.988614 6.940813 12.081964 142 H 14.296622 5.831570 12.606621 143 H 13.815062 3.635432 3.241747 144 H 15.336706 4.401238 2.663195 145 H 13.779032 5.291021 2.561311 146 H 16.443893 11.145335 2.757283 147 H 15.236893 9.864985 2.423415 148 H 16.987981 9.526148 2.193477 149 H 12.750195 7.701173 3.013970 150 H 12.008607 8.675983 1.710214 151 H 12.549062 6.998216 1.365133 152 H 8.567243 2.578022 4.655542 153 H 9.528251 1.073795 4.871550 154 H 9.510834 1.903983 3.280859 155 H 13.091137 3.410329 9.713506 156 H 12.602444 1.682151 9.617582 157 H 12.349551 2.599486 11.139309 158 H 11.126071 8.081920 11.835524 159 H 10.264748 7.402541 13.265705 160 H 9.737979 8.966784 12.534641 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.308E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.156103 Norm of Displacement of Cartesian Coordinates: 0.171675 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 236 -18979.0197591 -0.0000491 0.000447 0.026605 Step 236 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.490956E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.446676E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.266051E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609677Ha -20.4272667Ha 1.49E-02 104.0m 1 Ef -18978.602614Ha -20.4202037Ha 1.16E-02 104.0m 2 Ef -18978.610689Ha -20.4282785Ha 2.57E-03 104.0m 3 Ef -18978.609942Ha -20.4275319Ha 1.25E-03 104.1m 4 Ef -18978.609831Ha -20.4274211Ha 8.62E-04 104.1m 5 Ef -18978.609789Ha -20.4273786Ha 5.93E-04 104.1m 6 Ef -18978.609780Ha -20.4273698Ha 9.15E-05 104.1m 7 Ef -18978.609800Ha -20.4273896Ha 3.98E-05 104.1m 8 Ef -18978.609804Ha -20.4273941Ha 1.90E-05 104.2m 9 Ef -18978.609806Ha -20.4273955Ha 1.10E-05 104.2m 10 Ef -18978.609806Ha -20.4273963Ha 6.60E-06 104.2m 11 Ef -18978.609807Ha -20.4273972Ha 2.52E-06 104.2m 12 Ef -18978.609808Ha -20.4273976Ha 1.09E-06 104.2m 13 Ef -18978.609808Ha -20.4273978Ha 6.66E-07 104.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11998Ha -3.265eV 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 16.589076 20.955798 17.347634 -0.000278 -0.000018 -0.000056 df S 14.476179 21.382330 21.411823 0.000102 0.000761 0.000518 df Au 16.813864 20.797765 8.601794 -0.000231 -0.000196 -0.000248 df S 14.364138 21.262682 4.724305 0.000088 0.000024 0.000063 df Au 18.222818 24.049927 13.005699 -0.002066 -0.000283 -0.000215 df Au 21.961853 26.421293 16.024493 0.000044 0.001616 0.001191 df Au 13.909801 25.476394 10.198978 0.000049 0.002510 -0.000007 df Au 14.437566 15.479340 12.610924 0.000614 0.000116 -0.000085 df Au 10.506396 17.485244 15.624501 -0.004372 -0.003148 -0.000230 df Au 15.484320 11.033303 9.891855 -0.003921 -0.002864 -0.000197 df Au 23.375073 22.264116 13.223576 0.000800 -0.000300 -0.000991 df Au 26.848045 19.859691 16.177985 -0.006803 0.001724 -0.000974 df Au 22.291877 26.530274 10.599400 -0.000557 -0.002115 -0.000080 df Au 27.514732 19.613001 10.881845 0.006050 -0.001601 0.000570 df Au 13.474737 20.876580 12.879714 0.000851 0.001766 -0.000476 df S 8.245619 15.191054 18.807174 0.000249 0.000021 0.000179 df S 31.069432 18.018643 8.576523 -0.000065 -0.000116 0.000053 df Au 23.839391 16.498839 13.208228 0.001216 0.001569 -0.000458 df Au 21.632831 19.224806 17.628175 0.000704 0.000265 0.000200 df S 22.804531 21.273509 21.632990 -0.000218 -0.000161 -0.000215 df Au 22.088416 19.510374 8.807816 -0.000060 -0.000499 -0.000115 df S 23.846786 21.543693 5.070184 -0.000063 0.000046 0.000014 df Au 23.472744 12.166929 16.342173 0.003609 -0.001602 0.002045 df S 22.128166 30.497867 8.363574 0.000565 -0.000184 -0.000193 df S 21.171307 30.020441 18.690543 0.000424 0.000899 -0.000168 df Au 19.572286 12.984510 12.969889 -0.001404 0.000368 -0.001002 df S 26.757109 11.112136 19.277747 0.000835 -0.000521 -0.000565 df Au 24.030071 11.716773 10.906936 -0.004672 0.002085 -0.000613 df S 27.764473 9.799403 9.167029 -0.000035 0.000282 0.000092 df S 31.045032 18.721456 17.713577 0.000094 -0.000423 0.000304 df Au 15.510560 10.773874 15.201508 0.004013 0.002984 0.000110 df S 12.301466 7.692271 16.322225 0.000030 -0.000114 0.000194 df S 12.669951 8.875278 7.041974 0.000296 -0.000104 -0.000121 df S 13.340416 29.327489 7.854251 -0.000146 -0.000235 0.000138 df Au 17.526315 15.656267 17.276384 0.001103 -0.001408 -0.000488 df S 16.982620 13.419608 21.236401 -0.000369 0.000660 0.000044 df Au 18.373370 15.689955 8.488596 -0.000239 0.000216 0.000238 df S 19.725064 13.314794 4.759452 -0.000055 -0.000427 0.000261 df Au 13.637161 25.344685 15.548245 0.000614 -0.002112 -0.000433 df Au 10.308461 17.862018 10.271125 0.003546 0.002505 -0.000025 df S 7.011610 15.638428 8.063790 0.000100 0.000584 0.000126 df S 12.463190 29.549117 16.943707 -0.000347 0.000012 0.000388 df Au 10.277336 11.449501 17.563782 -0.000104 -0.000033 -0.000361 df Au 9.879142 12.307157 7.490513 -0.000037 -0.000029 -0.000019 df Au 16.809856 29.713553 17.880553 0.000252 -0.000239 -0.000356 df Au 17.730736 29.880897 8.165551 -0.000192 -0.000099 -0.000074 df Au 28.859959 14.969179 18.633494 -0.000000 0.000425 -0.000358 df Au 29.319474 13.938715 8.742277 -0.000288 -0.000110 0.000108 df Au 20.270237 9.624528 7.193677 0.000299 0.000279 -0.000277 df S 20.747761 5.648182 9.154153 -0.000130 0.000201 0.000287 df Au 20.382412 6.203758 13.534713 -0.000034 -0.000093 -0.000310 df Au 19.066338 9.873870 19.487838 -0.000112 0.000115 -0.000109 df S 20.163299 5.829017 17.950569 0.000093 0.000042 0.000138 df Au 26.441390 24.191205 7.552179 -0.000054 -0.000044 -0.000015 df S 29.768780 26.439758 9.496145 0.000119 -0.000030 0.000202 df Au 29.055161 26.336807 13.867214 -0.000060 0.000151 -0.000088 df Au 25.733887 24.008826 19.691161 0.000138 0.000069 -0.000101 df S 29.099118 26.555012 18.293279 -0.000156 -0.000184 0.000205 df Au 10.612344 22.322906 6.883462 -0.000389 -0.000066 0.000199 df S 6.702100 23.520899 8.665769 0.000262 0.000198 0.000059 df Au 7.188427 23.344240 13.076669 0.000070 -0.000487 -0.000215 df Au 10.709178 22.397310 19.269622 0.000675 -0.000222 -0.000117 df S 6.825673 23.656204 17.484475 -0.000608 0.000415 -0.000119 df Au 18.866815 18.613411 13.073001 0.000607 -0.002167 0.002522 df C 6.505967 16.990389 4.908040 0.000048 -0.000048 0.000055 df C 13.990947 9.243431 3.852994 -0.000089 0.000005 0.000113 df C 9.758086 15.964548 21.836936 0.000070 0.000112 0.000194 df C 13.111945 6.104787 19.302815 -0.000087 0.000145 -0.000016 df C 4.490848 21.266141 18.409623 -0.000118 -0.000159 0.000135 df C 6.402847 26.917133 8.014517 -0.000062 0.000026 0.000087 df C 13.936564 18.017613 3.567952 0.000055 -0.000038 -0.000079 df C 15.706047 24.309510 22.783895 -0.000348 -0.001215 -0.000338 df C 10.821599 29.395077 19.997366 0.000151 -0.000103 -0.000197 df C 21.502026 29.035271 22.003654 0.000109 0.000008 -0.000086 df C 23.141379 30.094617 5.064986 -0.000283 0.000043 0.000312 df C 12.886947 28.503658 4.507490 -0.000024 0.000005 -0.000115 df C 21.237043 23.454710 3.832015 0.000080 -0.000099 -0.000001 df C 29.285906 29.782389 8.705819 0.000062 0.000128 -0.000193 df C 28.282734 29.846277 19.003521 -0.000049 -0.000110 -0.000014 df C 24.832870 19.139159 23.476639 -0.000127 -0.000020 0.000058 df C 31.731943 20.247686 20.753385 -0.000079 0.000089 0.000113 df C 25.458641 11.291348 22.491135 -0.000002 0.000031 0.000168 df C 27.153137 8.641499 5.952933 -0.000039 0.000007 -0.000097 df C 30.677606 19.013152 5.272346 0.000042 -0.000035 0.000089 df C 22.906439 14.483951 4.025592 -0.000083 0.000062 0.000029 df C 17.901789 3.876344 8.259746 0.000051 -0.000057 -0.000046 df C 23.372469 5.032174 18.977454 0.000059 -0.000022 0.000001 df C 19.217220 15.062632 23.303441 -0.000044 0.000021 0.000100 df H 5.361691 15.646404 3.818629 0.000069 -0.000044 -0.000030 df H 8.292412 17.358363 3.935067 0.000014 0.000101 0.000032 df H 5.468207 18.766729 5.163315 -0.000118 -0.000054 -0.000033 df H 12.543557 8.638135 2.496025 -0.000028 0.000027 -0.000028 df H 15.656006 8.012927 3.718003 0.000011 0.000008 -0.000004 df H 14.553377 11.199308 3.478025 0.000025 0.000002 -0.000007 df H 11.820191 15.853765 21.699662 -0.000018 0.000003 -0.000029 df H 9.065330 14.613593 23.250806 0.000019 -0.000048 -0.000034 df H 9.189336 17.893707 22.348058 -0.000024 0.000010 -0.000005 df H 14.495130 4.624984 18.864162 -0.000014 -0.000017 0.000027 df H 11.375815 5.255845 20.056632 -0.000013 0.000010 -0.000027 df H 13.922247 7.422242 20.677148 0.000018 0.000007 -0.000001 df H 4.304221 21.347048 20.472999 0.000086 -0.000070 -0.000050 df H 5.068712 19.367773 17.820618 0.000010 -0.000004 -0.000046 df H 2.690930 21.781276 17.518519 0.000071 -0.000035 -0.000071 df H 4.646979 27.569677 8.904477 -0.000009 -0.000018 0.000018 df H 6.269858 27.154087 5.958463 0.000030 -0.000017 -0.000000 df H 8.018018 27.977679 8.758554 -0.000006 -0.000007 -0.000021 df H 13.312621 16.749704 5.082947 0.000040 -0.000002 0.000011 df H 15.765475 17.371422 2.834641 -0.000017 0.000027 -0.000033 df H 12.540509 18.061361 2.034572 -0.000004 0.000016 0.000022 df H 15.806227 25.831723 21.375323 0.000002 0.000194 0.000074 df H 17.618324 23.883410 23.466205 0.000047 0.000187 -0.000050 df H 14.499384 24.873123 24.375094 -0.000037 0.000140 0.000004 df H 11.665649 27.990920 21.259722 -0.000020 0.000099 0.000025 df H 8.853413 28.870845 19.609591 -0.000045 -0.000003 0.000014 df H 10.898574 31.276848 20.866434 0.000020 0.000033 0.000087 df H 20.609765 30.480381 23.193985 -0.000033 -0.000014 0.000012 df H 23.528682 28.918987 22.426319 -0.000015 0.000039 -0.000027 df H 20.630206 27.191459 22.338709 -0.000057 0.000037 0.000011 df H 22.894841 31.919229 4.109795 0.000049 0.000012 -0.000020 df H 22.025746 28.645497 4.106472 0.000047 -0.000009 -0.000029 df H 25.138559 29.542371 5.053483 0.000071 -0.000034 -0.000044 df H 10.951603 27.795817 4.285431 0.000039 0.000033 -0.000007 df H 14.219842 27.048488 3.886667 -0.000010 -0.000007 0.000032 df H 13.142589 30.234355 3.392947 0.000029 0.000001 0.000029 df H 22.004739 24.701281 2.363762 -0.000006 0.000058 0.000059 df H 20.326423 24.555615 5.331453 -0.000011 0.000040 0.000002 df H 19.849131 22.159271 2.999885 -0.000035 0.000027 0.000015 df H 29.455341 29.976293 6.648359 -0.000084 -0.000034 0.000035 df H 30.795249 30.862329 9.630405 -0.000046 -0.000011 0.000058 df H 27.436101 30.456856 9.348615 -0.000001 0.000018 0.000059 df H 26.487479 30.396569 18.131152 0.000032 0.000014 0.000003 df H 29.824299 31.032383 18.283688 0.000041 0.000010 -0.000024 df H 28.171777 30.038035 21.065351 0.000066 0.000039 -0.000004 df H 23.591818 17.928453 24.613666 0.000000 0.000028 -0.000071 df H 26.021204 20.270498 24.744167 0.000113 -0.000036 -0.000079 df H 26.014349 17.972126 22.230237 0.000041 -0.000059 0.000002 df H 32.350619 22.181032 20.335909 0.000005 -0.000048 -0.000038 df H 33.262102 19.191966 21.672105 0.000028 0.000008 -0.000032 df H 30.071131 20.311377 21.983735 0.000046 -0.000056 -0.000019 df H 24.060651 9.772901 22.699043 -0.000018 0.000013 -0.000042 df H 24.548881 13.113110 22.836008 0.000011 0.000029 -0.000013 df H 27.020188 11.012936 23.827787 -0.000040 -0.000014 -0.000035 df H 26.106111 6.861218 6.132902 -0.000008 -0.000021 -0.000013 df H 28.984519 8.304165 5.040931 0.000008 -0.000018 0.000013 df H 26.043201 9.988904 4.845065 -0.000004 -0.000006 0.000014 df H 31.050197 21.051374 5.192666 -0.000004 -0.000000 -0.000010 df H 28.767686 18.630993 4.574445 0.000002 0.000007 0.000001 df H 32.076026 17.989075 4.132173 0.000008 0.000002 0.000000 df H 24.103124 14.548849 5.716504 0.000048 -0.000044 0.000001 df H 22.712305 16.396421 3.250449 0.000031 0.000015 0.000072 df H 23.732798 13.225457 2.598501 0.000040 0.000012 0.000002 df H 16.177754 4.882525 8.806023 0.000000 -0.000030 0.000014 df H 17.986825 2.035058 9.210102 0.000047 0.000004 -0.000031 df H 17.951520 3.603751 6.204422 -0.000021 0.000049 -0.000035 df H 24.751509 6.442981 18.351400 -0.000021 -0.000013 0.000023 df H 23.829925 3.176970 18.171730 -0.000058 -0.000025 0.000038 df H 23.352679 4.909897 21.047304 -0.000078 0.000004 -0.000010 df H 21.041041 15.272005 22.357144 -0.000027 -0.000029 0.000027 df H 19.421954 13.982551 25.062195 -0.000044 0.000022 -0.000054 df H 18.419129 16.939407 23.688074 -0.000030 -0.000006 0.000031 df binding energy -20.8374032Ha -567.01483eV -13075.929kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2640642Ha Electrostatic = 5.1796975Ha Exchange-correlation = 7.3510465Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4100054Ha ===================== Total DFT-D energy = -18979.0198133Ha Total Energy Binding E Time Iter Ef -18979.019813Ha -20.8374032Ha 104.4m 15 Df binding energy extrapolated to T=0K -20.8374032 Ha -567.01483 eV Evaluating last optimization step: Predicted energy change = -0.308E-04 Ha Actual energy change = -0.542E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778561 11.089331 9.179972 2 S 7.660464 11.315042 11.330649 3 Au 8.897514 11.005703 4.551873 4 S 7.601175 11.251727 2.499994 5 Au 9.643100 12.726673 6.882319 6 Au 11.621712 13.981546 8.479797 7 Au 7.360750 13.481527 5.397067 8 Au 7.640031 8.191314 6.673413 9 Au 5.559746 9.252793 8.268130 10 Au 8.193949 5.838572 5.234544 11 Au 12.369556 11.781663 6.997615 12 Au 14.207373 10.509296 8.561021 13 Au 11.796353 14.039216 5.608961 14 Au 14.560169 10.378753 5.758424 15 Au 7.130524 11.047410 6.815651 16 S 4.363394 8.038760 9.952328 17 S 16.441236 9.535055 4.538500 18 Au 12.615262 8.730809 6.989493 19 Au 11.447601 10.173329 9.328428 20 S 12.067638 11.257456 11.447685 21 Au 11.688687 10.324445 4.660896 22 S 12.619175 11.400431 2.683026 23 Au 12.421241 6.438462 8.647906 24 S 11.709721 16.138776 4.425813 25 S 11.203373 15.886133 9.890609 26 Au 10.357208 6.871107 6.863370 27 S 14.159252 5.880289 10.201344 28 Au 12.716166 6.200249 5.771702 29 S 14.692326 5.185620 4.850983 30 S 16.428323 9.906968 9.373621 31 Au 8.207835 5.701289 8.044292 32 S 6.509655 4.070574 8.637349 33 S 6.704650 4.696595 3.726452 34 S 7.059444 15.519439 4.156290 35 Au 9.274527 8.284939 9.142269 36 S 8.986815 7.101351 11.237819 37 Au 9.722769 8.302767 4.491972 38 S 10.438055 7.045886 2.518593 39 Au 7.216475 13.411830 8.227777 40 Au 5.455003 9.452173 5.435245 41 S 3.710384 8.275500 4.267174 42 S 6.595236 15.636719 8.966224 43 Au 5.438532 6.058815 9.294353 44 Au 5.227817 6.512667 3.963809 45 Au 8.895393 15.723735 9.461981 46 Au 9.382702 15.812290 4.321024 47 Au 15.272033 7.921348 9.860420 48 Au 15.515197 7.376050 4.626214 49 Au 10.726548 5.093081 3.806730 50 S 10.979242 2.988889 4.844169 51 Au 10.785908 3.282887 7.162262 52 Au 10.089472 5.225027 10.312520 53 S 10.669958 3.084583 9.499032 54 Au 13.992181 12.801434 3.996441 55 S 15.752960 13.991318 5.025143 56 Au 15.375329 13.936838 7.338213 57 Au 13.617786 12.704924 10.420114 58 S 15.398590 14.052307 9.680386 59 Au 5.615811 11.812773 3.642571 60 S 3.546598 12.446724 4.585728 61 Au 3.803952 12.353240 6.919875 62 Au 5.667053 11.852146 10.197045 63 S 3.611991 12.518324 9.252386 64 Au 9.983889 9.849793 6.917934 65 C 3.442810 8.990926 2.597223 66 C 7.403690 4.891413 2.038916 67 C 5.163757 8.448075 11.555609 68 C 6.938543 3.230514 10.214610 69 C 2.376454 11.253557 9.741953 70 C 3.388241 14.243933 4.241100 71 C 7.374912 9.534510 1.888079 72 C 8.311282 12.864039 12.056718 73 C 5.726544 15.555205 10.582150 74 C 11.378382 15.364804 11.643832 75 C 12.245890 15.925386 2.680275 76 C 6.819479 15.083486 2.385261 77 C 11.238159 12.411698 2.027815 78 C 15.497434 15.760161 4.606921 79 C 14.966579 15.793970 10.056230 80 C 13.140989 10.128007 12.423303 81 C 16.791821 10.714614 10.982218 82 C 13.472133 5.975124 11.901796 83 C 14.368821 4.572885 3.150156 84 C 16.233890 10.061327 2.790005 85 C 12.121565 7.664577 2.130252 86 C 9.473219 2.051273 4.370869 87 C 12.368178 2.662912 10.042436 88 C 10.169315 7.970801 12.331650 89 H 2.837285 8.279720 2.020732 90 H 4.388156 9.185650 2.082348 91 H 2.893650 9.930925 2.732308 92 H 6.637765 4.571104 1.320840 93 H 8.284801 4.240258 1.967483 94 H 7.701315 5.926419 1.840492 95 H 6.254976 8.389451 11.482967 96 H 4.797166 7.733180 12.303797 97 H 4.862787 9.468942 11.826083 98 H 7.670493 2.447436 9.982485 99 H 6.019822 2.781274 10.613512 100 H 7.367336 3.927681 10.941876 101 H 2.277696 11.296371 10.833844 102 H 2.682247 10.248984 9.430265 103 H 1.423979 11.526155 9.270401 104 H 2.459075 14.589245 4.712046 105 H 3.317866 14.369324 3.153083 106 H 4.242952 14.805150 4.634827 107 H 7.044735 8.863561 2.689780 108 H 8.342730 9.192561 1.500027 109 H 6.636151 9.557660 1.076649 110 H 8.364295 13.669559 11.311334 111 H 9.323216 12.638556 12.417781 112 H 7.672743 13.162290 12.898744 113 H 6.173196 14.812157 11.250161 114 H 4.685024 15.277793 10.376949 115 H 5.767277 16.550995 11.042042 116 H 10.906218 16.129523 12.273729 117 H 12.450842 15.303269 11.867497 118 H 10.917035 14.389101 11.821136 119 H 12.115428 16.890929 2.174810 120 H 11.655523 15.158544 2.173052 121 H 13.302753 15.633149 2.674188 122 H 5.795338 14.708913 2.267753 123 H 7.524816 14.313443 2.056736 124 H 6.954759 15.999331 1.795470 125 H 11.644407 13.071355 1.250849 126 H 10.756280 12.994272 2.821283 127 H 10.503708 11.726181 1.587471 128 H 15.587095 15.862771 3.518160 129 H 16.296144 16.331641 5.096191 130 H 14.518559 16.117074 4.947074 131 H 14.016570 16.085171 9.594593 132 H 15.782340 16.421630 9.675311 133 H 14.907862 15.895444 11.147304 134 H 12.484252 9.487329 13.024991 135 H 13.769828 10.726686 13.094049 136 H 13.766201 9.510439 11.763735 137 H 17.119210 11.737696 10.761300 138 H 17.601546 10.155951 11.468384 139 H 15.912957 10.748318 11.633292 140 H 12.732348 5.171597 12.011816 141 H 12.990709 6.939159 12.084295 142 H 14.298467 5.827795 12.609122 143 H 13.814759 3.630800 3.245392 144 H 15.337947 4.394375 2.667546 145 H 13.781469 5.285900 2.563898 146 H 16.431057 11.139907 2.747840 147 H 15.223204 9.859097 2.420692 148 H 16.973902 9.519409 2.186652 149 H 12.754824 7.698919 3.025043 150 H 12.018834 8.676612 1.720064 151 H 12.558856 6.998610 1.375068 152 H 8.560899 2.583721 4.659947 153 H 9.518218 1.076906 4.873776 154 H 9.499535 1.907023 3.283239 155 H 13.097935 3.409479 9.711142 156 H 12.610253 1.681180 9.616065 157 H 12.357706 2.598205 11.137753 158 H 11.134439 8.081597 11.830891 159 H 10.277655 7.399247 13.262342 160 H 9.746983 8.963948 12.535189 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.339E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.171454 Norm of Displacement of Cartesian Coordinates: 0.188907 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 237 -18979.0198133 -0.0000542 0.000602 0.038885 Step 237 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.541506E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.601807E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.388847E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609641Ha -20.4272312Ha 1.49E-02 104.4m 1 Ef -18978.602597Ha -20.4201867Ha 1.16E-02 104.5m 2 Ef -18978.610678Ha -20.4282677Ha 2.57E-03 104.5m 3 Ef -18978.609930Ha -20.4275195Ha 1.25E-03 104.5m 4 Ef -18978.609819Ha -20.4274085Ha 8.63E-04 104.5m 5 Ef -18978.609776Ha -20.4273656Ha 5.93E-04 104.5m 6 Ef -18978.609766Ha -20.4273563Ha 9.16E-05 104.6m 7 Ef -18978.609786Ha -20.4273761Ha 4.03E-05 104.6m 8 Ef -18978.609791Ha -20.4273809Ha 1.95E-05 104.6m 9 Ef -18978.609793Ha -20.4273825Ha 1.13E-05 104.6m 10 Ef -18978.609793Ha -20.4273831Ha 6.45E-06 104.6m 11 Ef -18978.609794Ha -20.4273839Ha 2.57E-06 104.7m 12 Ef -18978.609794Ha -20.4273842Ha 1.19E-06 104.7m 13 Ef -18978.609794Ha -20.4273843Ha 7.23E-07 104.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16866Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11997Ha -3.265eV 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 16.592299 20.958642 17.348187 -0.000106 -0.000118 -0.000079 df S 14.475357 21.376615 21.410722 0.000363 0.000955 0.000550 df Au 16.807643 20.794370 8.602496 -0.000285 -0.000237 -0.000240 df S 14.360237 21.252709 4.721528 -0.000042 -0.000058 0.000089 df Au 18.223393 24.051140 13.005922 -0.001965 -0.000234 -0.000130 df Au 21.956356 26.426394 16.028071 0.000029 0.001584 0.001086 df Au 13.908678 25.474643 10.195914 -0.000045 0.002598 0.000004 df Au 14.437571 15.476869 12.613654 0.000664 -0.000047 -0.000122 df Au 10.506317 17.487636 15.628001 -0.004470 -0.003128 -0.000099 df Au 15.488872 11.033193 9.896108 -0.003924 -0.002888 -0.000184 df Au 23.373881 22.268813 13.225944 0.000699 -0.000232 -0.001207 df Au 26.846110 19.857440 16.178125 -0.006676 0.001641 -0.000966 df Au 22.291080 26.535529 10.605685 -0.000624 -0.002205 0.000136 df Au 27.510377 19.620209 10.883578 0.005981 -0.001537 0.000728 df Au 13.474593 20.875487 12.881187 0.000732 0.001804 -0.000531 df S 8.244106 15.185681 18.801556 0.000143 0.000170 0.000011 df S 31.053652 18.019073 8.563476 -0.000079 -0.000017 -0.000032 df Au 23.839906 16.497157 13.206761 0.001238 0.001495 -0.000516 df Au 21.630406 19.226352 17.629417 0.000430 0.000280 0.000210 df S 22.807072 21.275380 21.633353 -0.000176 -0.000240 -0.000219 df Au 22.083013 19.517642 8.811894 -0.000031 -0.000402 -0.000115 df S 23.842815 21.548665 5.076289 -0.000045 -0.000085 0.000093 df Au 23.480959 12.164583 16.342791 0.003711 -0.001680 0.002100 df S 22.132739 30.501594 8.365142 0.000426 -0.000213 -0.000110 df S 21.167601 30.018229 18.707232 0.000238 0.000948 -0.000053 df Au 19.576355 12.983938 12.972170 -0.001336 0.000314 -0.001076 df S 26.761636 11.108167 19.280930 0.000698 -0.000572 -0.000626 df Au 24.032773 11.715704 10.906774 -0.004692 0.002154 -0.000675 df S 27.766689 9.791853 9.172547 -0.000042 0.000207 0.000155 df S 31.043190 18.716987 17.708241 -0.000051 -0.000534 0.000339 df Au 15.515501 10.772423 15.206158 0.004087 0.003010 0.000118 df S 12.309487 7.686374 16.333542 -0.000112 -0.000069 0.000121 df S 12.670720 8.885726 7.042842 0.000163 0.000125 -0.000083 df S 13.348066 29.326003 7.851332 -0.000108 -0.000257 0.000194 df Au 17.523478 15.658707 17.278646 0.001066 -0.001267 -0.000386 df S 17.001699 13.417292 21.237414 -0.000314 0.000687 -0.000046 df Au 18.373754 15.690358 8.488710 -0.000302 0.000228 0.000093 df S 19.736129 13.317089 4.762942 -0.000029 -0.000281 0.000205 df Au 13.637096 25.343579 15.542848 0.000690 -0.002322 -0.000674 df Au 10.308096 17.865565 10.273129 0.003628 0.002620 0.000030 df S 7.011114 15.640624 8.065184 0.000231 0.000336 -0.000071 df S 12.465793 29.550269 16.937052 -0.000416 0.000147 0.000574 df Au 10.279490 11.441594 17.566895 -0.000038 -0.000252 -0.000334 df Au 9.879464 12.314143 7.491007 -0.000073 0.000022 0.000025 df Au 16.809836 29.711828 17.886960 0.000506 -0.000218 -0.000437 df Au 17.737781 29.881884 8.165334 0.000029 -0.000099 -0.000103 df Au 28.861464 14.966941 18.636456 0.000033 0.000535 -0.000359 df Au 29.315457 13.934182 8.741416 -0.000240 -0.000106 0.000092 df Au 20.271884 9.622651 7.195400 0.000315 0.000120 -0.000187 df S 20.737928 5.644176 9.152266 -0.000191 0.000222 0.000261 df Au 20.384916 6.199472 13.533772 -0.000031 -0.000054 -0.000300 df Au 19.077531 9.868788 19.485134 -0.000192 0.000121 -0.000135 df S 20.174757 5.822555 17.949637 0.000223 -0.000068 0.000102 df Au 26.441216 24.198748 7.552556 -0.000034 0.000015 0.000036 df S 29.769762 26.450025 9.490628 0.000183 -0.000125 0.000161 df Au 29.053383 26.343692 13.861545 -0.000123 0.000193 -0.000091 df Au 25.733350 24.011192 19.688773 0.000040 0.000080 0.000005 df S 29.098380 26.557034 18.287778 -0.000051 -0.000219 0.000164 df Au 10.611745 22.323785 6.877088 -0.000284 -0.000128 0.000098 df S 6.704872 23.532787 8.658758 0.000387 0.000338 0.000108 df Au 7.187728 23.350909 13.068626 -0.000030 -0.000430 -0.000202 df Au 10.708498 22.386030 19.264533 0.000534 -0.000305 -0.000048 df S 6.829915 23.651812 17.476326 -0.000305 0.000467 -0.000256 df Au 18.867869 18.613509 13.075613 0.000731 -0.002145 0.002666 df C 6.501244 16.995233 4.912111 0.000197 -0.000051 0.000208 df C 13.993198 9.254597 3.854465 -0.000047 -0.000001 0.000088 df C 9.750679 15.957083 21.835880 0.000207 0.000164 0.000261 df C 13.122871 6.108414 19.319325 -0.000038 0.000225 0.000122 df C 4.488175 21.265236 18.397282 -0.000295 -0.000290 0.000156 df C 6.409674 26.929121 8.009945 -0.000228 -0.000061 0.000143 df C 13.929037 18.006319 3.571733 0.000058 0.000100 -0.000144 df C 15.690819 24.304898 22.789414 -0.000871 -0.001284 -0.000293 df C 10.807571 29.395181 19.980685 0.000125 -0.000024 -0.000268 df C 21.495045 29.021386 22.016963 0.000138 0.000132 -0.000029 df C 23.143649 30.097176 5.065092 -0.000333 0.000002 0.000144 df C 12.896206 28.501526 4.504370 -0.000039 -0.000001 -0.000148 df C 21.234668 23.461689 3.836913 0.000134 -0.000018 -0.000096 df C 29.279764 29.793080 8.704416 0.000020 0.000159 -0.000283 df C 28.279680 29.847169 19.001984 0.000000 -0.000061 -0.000034 df C 24.840044 19.146367 23.477149 0.000023 0.000326 0.000112 df C 31.739087 20.251776 20.741558 0.000035 0.000059 0.000069 df C 25.464901 11.286069 22.495214 0.000484 0.000195 0.000393 df C 27.155142 8.630840 5.959289 -0.000049 -0.000021 -0.000129 df C 30.648528 19.002067 5.257825 0.000104 -0.000161 0.000053 df C 22.920444 14.484902 4.041411 -0.000186 0.000136 0.000072 df C 17.884857 3.881790 8.263044 0.000045 0.000001 -0.000034 df C 23.385913 5.030732 18.972159 -0.000002 0.000174 0.000089 df C 19.246119 15.060549 23.294339 0.000066 0.000162 0.000138 df H 5.352222 15.653882 3.824216 0.000022 -0.000031 -0.000051 df H 8.285637 17.361089 3.934651 -0.000014 0.000079 0.000008 df H 5.465890 18.772616 5.170296 -0.000166 -0.000054 -0.000046 df H 12.546469 8.648390 2.497238 -0.000025 0.000019 -0.000010 df H 15.658875 8.024960 3.720021 -0.000003 0.000002 -0.000007 df H 14.554067 11.210992 3.479836 -0.000002 0.000005 -0.000006 df H 11.813063 15.847813 21.702421 -0.000026 -0.000017 -0.000032 df H 9.055548 14.603945 23.246586 0.000004 -0.000042 -0.000021 df H 9.178816 17.884917 22.348268 -0.000067 -0.000019 0.000008 df H 14.506914 4.628313 18.884147 -0.000038 -0.000056 0.000018 df H 11.388164 5.259234 20.076250 -0.000004 -0.000039 -0.000030 df H 13.932306 7.430875 20.689134 0.000008 -0.000001 -0.000022 df H 4.301978 21.343908 20.460728 0.000095 -0.000053 -0.000063 df H 5.062146 19.366644 17.805352 0.000039 -0.000002 -0.000033 df H 2.689949 21.787059 17.506864 0.000086 -0.000016 -0.000052 df H 4.654891 27.583040 8.900742 0.000021 -0.000041 0.000024 df H 6.277582 27.168317 5.954098 0.000080 0.000003 0.000005 df H 8.026582 27.987036 8.754129 0.000035 -0.000007 -0.000052 df H 13.302273 16.742282 5.088970 0.000035 -0.000025 0.000011 df H 15.758123 17.355925 2.842427 0.000001 0.000006 0.000025 df H 12.534023 18.048196 2.037434 -0.000033 0.000007 0.000050 df H 15.790278 25.829589 21.383571 0.000170 0.000122 0.000051 df H 17.604735 23.884552 23.471718 0.000151 0.000197 -0.000131 df H 14.482057 24.861360 24.381303 0.000037 0.000077 0.000019 df H 11.640197 27.985272 21.244386 -0.000043 0.000039 -0.000001 df H 8.840477 28.877047 19.580053 -0.000019 0.000020 -0.000000 df H 10.884950 31.274762 20.854159 0.000029 0.000008 0.000053 df H 20.604034 30.463664 23.211494 -0.000074 -0.000051 -0.000017 df H 23.521355 28.899260 22.439196 -0.000036 -0.000012 -0.000069 df H 20.620543 27.177672 22.345646 -0.000042 0.000010 0.000018 df H 22.899643 31.922911 4.111508 0.000059 -0.000001 0.000002 df H 22.024584 28.650715 4.106755 0.000040 0.000011 -0.000023 df H 25.140035 29.541992 5.052504 0.000097 -0.000010 -0.000026 df H 10.961386 27.792503 4.281781 0.000044 0.000040 -0.000007 df H 14.230276 27.046968 3.884655 -0.000008 -0.000003 0.000051 df H 13.151169 30.232114 3.389521 0.000018 -0.000002 0.000024 df H 22.004672 24.707298 2.369225 0.000030 0.000047 0.000100 df H 20.324588 24.563185 5.336313 -0.000043 0.000014 0.000012 df H 19.844915 22.167577 3.005434 -0.000112 0.000015 0.000055 df H 29.447170 29.990432 6.647213 -0.000091 -0.000033 0.000052 df H 30.787114 30.875065 9.630013 -0.000062 0.000016 0.000096 df H 27.429179 30.462645 9.350040 0.000011 0.000019 0.000089 df H 26.482337 30.395590 18.132816 0.000018 0.000001 0.000032 df H 29.818542 31.035979 18.281071 0.000021 0.000001 -0.000036 df H 28.170186 30.036645 21.064129 0.000030 0.000032 0.000003 df H 23.601868 17.933751 24.615625 0.000007 -0.000074 -0.000126 df H 26.028014 20.279919 24.742609 0.000046 -0.000062 -0.000097 df H 26.019994 17.977552 22.230828 -0.000059 -0.000170 0.000001 df H 32.355141 22.184323 20.316610 -0.000022 -0.000040 -0.000035 df H 33.272222 19.199334 21.659055 0.000034 0.000014 -0.000034 df H 30.081366 20.318808 21.976179 0.000002 -0.000020 -0.000014 df H 24.063140 9.770331 22.700160 -0.000191 0.000099 -0.000088 df H 24.552938 13.106489 22.840578 -0.000230 -0.000105 -0.000083 df H 27.025806 11.003903 23.831344 -0.000059 -0.000074 -0.000091 df H 26.105723 6.852192 6.140622 -0.000017 0.000002 -0.000017 df H 28.986396 8.290820 5.048042 0.000001 -0.000006 0.000006 df H 26.047172 9.978459 4.849770 0.000003 -0.000010 0.000023 df H 31.019086 21.040376 5.169705 -0.000018 0.000025 -0.000001 df H 28.736049 18.616973 4.568670 -0.000015 0.000050 0.000011 df H 32.043644 17.975223 4.116238 0.000020 0.000018 0.000024 df H 24.111706 14.547135 5.736288 0.000074 -0.000090 -0.000012 df H 22.730496 16.397831 3.266564 0.000038 -0.000012 0.000068 df H 23.751589 13.226566 2.616770 0.000084 -0.000025 0.000012 df H 16.164819 4.893485 8.811345 0.000003 -0.000034 0.000023 df H 17.965427 2.040460 9.213641 0.000042 0.000001 -0.000046 df H 17.930910 3.607835 6.207812 -0.000005 0.000034 -0.000029 df H 24.762204 6.442928 18.343753 -0.000038 -0.000078 -0.000024 df H 23.845205 3.176315 18.165308 -0.000041 -0.000047 0.000026 df H 23.369635 4.907147 21.041918 -0.000080 -0.000050 -0.000025 df H 21.064435 15.271238 22.338094 -0.000057 -0.000089 0.000031 df H 19.460838 13.979110 25.051193 -0.000039 0.000008 -0.000059 df H 18.448176 16.936122 23.684396 -0.000043 -0.000051 0.000035 df binding energy -20.8374634Ha -567.01647eV -13075.967kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.2856446Ha Electrostatic = 5.2008177Ha Exchange-correlation = 7.3515202Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4100790Ha ===================== Total DFT-D energy = -18979.0198734Ha Total Energy Binding E Time Iter Ef -18979.019873Ha -20.8374634Ha 104.8m 15 Df binding energy extrapolated to T=0K -20.8374634 Ha -567.01647 eV Evaluating last optimization step: Predicted energy change = -0.339E-04 Ha Actual energy change = -0.601E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.780266 11.090836 9.180265 2 S 7.660029 11.312018 11.330066 3 Au 8.894222 11.003907 4.552245 4 S 7.599110 11.246449 2.498525 5 Au 9.643404 12.727315 6.882438 6 Au 11.618803 13.984245 8.481690 7 Au 7.360156 13.480601 5.395445 8 Au 7.640033 8.190007 6.674858 9 Au 5.559704 9.254058 8.269982 10 Au 8.196358 5.838514 5.236795 11 Au 12.368925 11.784148 6.998868 12 Au 14.206350 10.508104 8.561095 13 Au 11.795931 14.041997 5.612287 14 Au 14.557865 10.382567 5.759341 15 Au 7.130448 11.046832 6.816431 16 S 4.362593 8.035916 9.949355 17 S 16.432885 9.535283 4.531596 18 Au 12.615535 8.729919 6.988717 19 Au 11.446318 10.174147 9.329086 20 S 12.068983 11.258446 11.447878 21 Au 11.685827 10.328291 4.663054 22 S 12.617074 11.403062 2.686257 23 Au 12.425588 6.437220 8.648233 24 S 11.712141 16.140748 4.426642 25 S 11.201412 15.884963 9.899441 26 Au 10.359361 6.870804 6.864577 27 S 14.161648 5.878189 10.203029 28 Au 12.717596 6.199683 5.771616 29 S 14.693499 5.181626 4.853903 30 S 16.427349 9.904603 9.370798 31 Au 8.210450 5.700521 8.046753 32 S 6.513900 4.067454 8.643338 33 S 6.705056 4.702124 3.726912 34 S 7.063493 15.518653 4.154746 35 Au 9.273025 8.286231 9.143466 36 S 8.996912 7.100125 11.238356 37 Au 9.722972 8.302980 4.492032 38 S 10.443910 7.047100 2.520440 39 Au 7.216440 13.411244 8.224921 40 Au 5.454809 9.454050 5.436306 41 S 3.710121 8.276662 4.267911 42 S 6.596614 15.637329 8.962702 43 Au 5.439672 6.054631 9.296000 44 Au 5.227987 6.516364 3.964070 45 Au 8.895382 15.722822 9.465371 46 Au 9.386430 15.812812 4.320909 47 Au 15.272829 7.920164 9.861988 48 Au 15.513072 7.373652 4.625758 49 Au 10.727419 5.092087 3.807642 50 S 10.974039 2.986769 4.843171 51 Au 10.787233 3.280619 7.161764 52 Au 10.095395 5.222338 10.311089 53 S 10.676022 3.081163 9.498539 54 Au 13.992089 12.805426 3.996640 55 S 15.753480 13.996751 5.022224 56 Au 15.374388 13.940482 7.335214 57 Au 13.617503 12.706176 10.418850 58 S 15.398200 14.053377 9.677475 59 Au 5.615494 11.813238 3.639198 60 S 3.548065 12.453015 4.582018 61 Au 3.803582 12.356769 6.915619 62 Au 5.666693 11.846177 10.194352 63 S 3.614235 12.516000 9.248073 64 Au 9.984446 9.849845 6.919317 65 C 3.440310 8.993490 2.599377 66 C 7.404881 4.897322 2.039695 67 C 5.159837 8.444125 11.555050 68 C 6.944324 3.232434 10.223346 69 C 2.375040 11.253078 9.735422 70 C 3.391853 14.250277 4.238680 71 C 7.370929 9.528534 1.890080 72 C 8.303224 12.861598 12.059639 73 C 5.719121 15.555260 10.573323 74 C 11.374688 15.357456 11.650875 75 C 12.247092 15.926740 2.680331 76 C 6.824378 15.082358 2.383610 77 C 11.236903 12.415391 2.030407 78 C 15.494184 15.765819 4.606179 79 C 14.964962 15.794442 10.055417 80 C 13.144785 10.131821 12.423572 81 C 16.795602 10.716778 10.975960 82 C 13.475446 5.972330 11.903954 83 C 14.369882 4.567244 3.153520 84 C 16.218502 10.055461 2.782321 85 C 12.128977 7.665080 2.138622 86 C 9.464259 2.054155 4.372614 87 C 12.375292 2.662149 10.039634 88 C 10.184608 7.969699 12.326834 89 H 2.832274 8.283678 2.023688 90 H 4.384570 9.187093 2.082127 91 H 2.892424 9.934040 2.736003 92 H 6.639306 4.576531 1.321481 93 H 8.286320 4.246626 1.968550 94 H 7.701681 5.932601 1.841450 95 H 6.251204 8.386302 11.484427 96 H 4.791990 7.728075 12.301564 97 H 4.857220 9.464290 11.826194 98 H 7.676728 2.449198 9.993060 99 H 6.026357 2.783067 10.623894 100 H 7.372659 3.932250 10.948218 101 H 2.276509 11.294710 10.827351 102 H 2.678772 10.248387 9.422187 103 H 1.423459 11.529215 9.264233 104 H 2.463262 14.596316 4.710070 105 H 3.321953 14.376854 3.150773 106 H 4.247484 14.810102 4.632486 107 H 7.039260 8.859634 2.692967 108 H 8.338839 9.184360 1.504148 109 H 6.632719 9.550694 1.078163 110 H 8.355855 13.668430 11.315699 111 H 9.316024 12.639161 12.420698 112 H 7.663575 13.156065 12.902030 113 H 6.159727 14.809168 11.242045 114 H 4.678179 15.281075 10.361318 115 H 5.760068 16.549891 11.035546 116 H 10.903185 16.120677 12.282994 117 H 12.446965 15.292830 11.874311 118 H 10.911921 14.381804 11.824807 119 H 12.117969 16.892877 2.175716 120 H 11.654908 15.161305 2.173201 121 H 13.303533 15.632949 2.673670 122 H 5.800516 14.707159 2.265821 123 H 7.530338 14.312639 2.055671 124 H 6.959299 15.998146 1.793657 125 H 11.644371 13.074539 1.253740 126 H 10.755309 12.998278 2.823855 127 H 10.501477 11.730576 1.590407 128 H 15.582771 15.870253 3.517554 129 H 16.291839 16.338381 5.095983 130 H 14.514896 16.120138 4.947828 131 H 14.013849 16.084654 9.595473 132 H 15.779293 16.423533 9.673926 133 H 14.907020 15.894708 11.146657 134 H 12.489571 9.490132 13.026028 135 H 13.773432 10.731671 13.093225 136 H 13.769188 9.513311 11.764047 137 H 17.121603 11.739438 10.751087 138 H 17.606902 10.159850 11.461478 139 H 15.918373 10.752250 11.629293 140 H 12.733665 5.170236 12.012408 141 H 12.992855 6.935655 12.086713 142 H 14.301440 5.823015 12.611004 143 H 13.814553 3.626024 3.249477 144 H 15.338940 4.387313 2.671309 145 H 13.783570 5.280373 2.566388 146 H 16.414594 11.134087 2.735690 147 H 15.206462 9.851678 2.417636 148 H 16.956766 9.512078 2.178219 149 H 12.759366 7.698012 3.035513 150 H 12.028461 8.677359 1.728591 151 H 12.568799 6.999197 1.384735 152 H 8.554054 2.589520 4.662763 153 H 9.506895 1.079765 4.875649 154 H 9.488629 1.909184 3.285033 155 H 13.103594 3.409451 9.707096 156 H 12.618339 1.680833 9.612667 157 H 12.366678 2.596751 11.134903 158 H 11.146819 8.081191 11.820810 159 H 10.298232 7.397427 13.256521 160 H 9.762354 8.962210 12.533243 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.353E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.185692 Norm of Displacement of Cartesian Coordinates: 0.206328 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 238 -18979.0198734 -0.0000601 0.000690 0.049601 Step 238 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.601157E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.689759E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.496007E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609621Ha -20.4272106Ha 1.49E-02 104.9m 1 Ef -18978.602587Ha -20.4201770Ha 1.16E-02 104.9m 2 Ef -18978.610675Ha -20.4282651Ha 2.57E-03 104.9m 3 Ef -18978.609925Ha -20.4275150Ha 1.25E-03 104.9m 4 Ef -18978.609814Ha -20.4274041Ha 8.65E-04 105.0m 5 Ef -18978.609771Ha -20.4273606Ha 5.93E-04 105.0m 6 Ef -18978.609761Ha -20.4273510Ha 9.17E-05 105.0m 7 Ef -18978.609781Ha -20.4273705Ha 4.07E-05 105.0m 8 Ef -18978.609786Ha -20.4273758Ha 2.01E-05 105.0m 9 Ef -18978.609788Ha -20.4273775Ha 1.15E-05 105.1m 10 Ef -18978.609788Ha -20.4273781Ha 6.28E-06 105.1m 11 Ef -18978.609789Ha -20.4273786Ha 2.58E-06 105.1m 12 Ef -18978.609789Ha -20.4273788Ha 1.27E-06 105.1m 13 Ef -18978.609789Ha -20.4273789Ha 7.71E-07 105.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16868Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11997Ha -3.264eV 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 16.594871 20.962545 17.348996 0.000103 -0.000220 -0.000101 df S 14.474353 21.370269 21.410274 0.000535 0.000810 0.000431 df Au 16.802222 20.792237 8.603747 -0.000324 -0.000246 -0.000212 df S 14.358288 21.244641 4.718620 -0.000122 -0.000089 0.000117 df Au 18.223402 24.052919 13.006479 -0.001798 -0.000198 -0.000064 df Au 21.949607 26.432834 16.032170 -0.000004 0.001599 0.001003 df Au 13.906045 25.471901 10.192313 -0.000179 0.002607 -0.000023 df Au 14.437230 15.474389 12.616170 0.000672 -0.000206 -0.000153 df Au 10.505630 17.490296 15.630644 -0.004535 -0.003089 0.000023 df Au 15.493689 11.032405 9.901341 -0.003917 -0.002908 -0.000125 df Au 23.372042 22.275006 13.229208 0.000555 -0.000108 -0.001453 df Au 26.844801 19.856440 16.178327 -0.006460 0.001552 -0.000925 df Au 22.288844 26.541262 10.612403 -0.000705 -0.002367 0.000380 df Au 27.505561 19.629199 10.885154 0.005905 -0.001450 0.000879 df Au 13.473849 20.874100 12.882429 0.000599 0.001826 -0.000589 df S 8.240603 15.179388 18.793331 0.000077 0.000275 -0.000074 df S 31.036264 18.021684 8.547756 -0.000059 0.000066 -0.000088 df Au 23.840335 16.496404 13.205066 0.001241 0.001395 -0.000577 df Au 21.627066 19.228389 17.630666 0.000080 0.000287 0.000179 df S 22.809191 21.277826 21.634691 -0.000127 -0.000334 -0.000187 df Au 22.077081 19.527300 8.816420 -0.000023 -0.000263 -0.000086 df S 23.838860 21.556047 5.082728 -0.000024 -0.000160 0.000185 df Au 23.490883 12.162598 16.342388 0.003838 -0.001750 0.002147 df S 22.136221 30.505813 8.366060 0.000162 -0.000212 -0.000020 df S 21.160397 30.015835 18.724040 0.000073 0.000988 -0.000042 df Au 19.581043 12.983754 12.974544 -0.001217 0.000241 -0.001183 df S 26.768166 11.104996 19.282409 0.000591 -0.000573 -0.000691 df Au 24.035765 11.715052 10.906429 -0.004761 0.002238 -0.000693 df S 27.770111 9.784981 9.178005 -0.000036 0.000050 0.000132 df S 31.042327 18.714617 17.701357 -0.000139 -0.000558 0.000284 df Au 15.520684 10.770772 15.210693 0.004108 0.002996 0.000088 df S 12.318337 7.680195 16.344450 -0.000205 -0.000029 0.000082 df S 12.670269 8.894407 7.046307 -0.000031 0.000332 -0.000026 df S 13.355782 29.324204 7.847086 -0.000049 -0.000227 0.000217 df Au 17.518820 15.661884 17.281257 0.001028 -0.001069 -0.000261 df S 17.023105 13.415507 21.240088 -0.000299 0.000704 -0.000068 df Au 18.374970 15.690838 8.488621 -0.000365 0.000203 -0.000070 df S 19.747144 13.318991 4.766142 0.000027 -0.000077 0.000086 df Au 13.635377 25.342295 15.537636 0.000771 -0.002454 -0.000906 df Au 10.307285 17.868737 10.274597 0.003736 0.002776 0.000127 df S 7.009746 15.641883 8.065505 0.000322 0.000033 -0.000250 df S 12.465756 29.550938 16.929541 -0.000402 0.000253 0.000693 df Au 10.281499 11.433880 17.568386 -0.000014 -0.000391 -0.000345 df Au 9.879035 12.319916 7.491908 -0.000093 0.000060 0.000075 df Au 16.805935 29.707927 17.894564 0.000646 -0.000254 -0.000480 df Au 17.744358 29.882976 8.164166 0.000233 -0.000086 -0.000091 df Au 28.863617 14.966226 18.640113 0.000008 0.000565 -0.000273 df Au 29.312014 13.931079 8.740140 -0.000155 -0.000041 0.000080 df Au 20.273847 9.619950 7.197802 0.000306 -0.000084 -0.000050 df S 20.728450 5.638569 9.150536 -0.000254 0.000167 0.000189 df Au 20.386375 6.194945 13.533330 0.000005 0.000007 -0.000215 df Au 19.089219 9.863630 19.482845 -0.000223 0.000103 -0.000149 df S 20.183748 5.815378 17.948928 0.000265 -0.000180 0.000064 df Au 26.440462 24.208452 7.553687 0.000017 0.000037 0.000102 df S 29.770417 26.461625 9.485780 0.000201 -0.000172 0.000064 df Au 29.051950 26.352305 13.856822 -0.000156 0.000208 -0.000096 df Au 25.732454 24.014482 19.687344 -0.000075 0.000112 0.000132 df S 29.097471 26.560517 18.283171 0.000089 -0.000219 0.000083 df Au 10.612875 22.324893 6.871194 -0.000104 -0.000165 -0.000058 df S 6.708631 23.543043 8.653868 0.000463 0.000414 0.000124 df Au 7.185517 23.359607 13.064038 -0.000214 -0.000349 -0.000129 df Au 10.705358 22.378992 19.266360 0.000181 -0.000321 0.000102 df S 6.834058 23.649799 17.471992 0.000125 0.000450 -0.000344 df Au 18.868743 18.614326 13.078598 0.000875 -0.002084 0.002824 df C 6.496978 17.000468 4.915015 0.000265 -0.000058 0.000282 df C 13.995036 9.261935 3.858388 0.000012 0.000004 0.000032 df C 9.738181 15.951108 21.832384 0.000271 0.000158 0.000245 df C 13.134829 6.109967 19.334310 0.000029 0.000203 0.000226 df C 4.486403 21.266084 18.387934 -0.000343 -0.000341 0.000098 df C 6.417949 26.939198 8.004761 -0.000295 -0.000140 0.000150 df C 13.922474 17.996573 3.576374 0.000040 0.000209 -0.000139 df C 15.680271 24.299083 22.798970 -0.001093 -0.000866 -0.000179 df C 10.790372 29.398169 19.963420 0.000051 0.000081 -0.000263 df C 21.485882 29.006665 22.030252 0.000084 0.000209 0.000028 df C 23.150100 30.097785 5.065960 -0.000217 -0.000055 -0.000085 df C 12.907338 28.497871 4.500118 -0.000022 -0.000006 -0.000124 df C 21.231086 23.467351 3.838925 0.000122 0.000089 -0.000156 df C 29.275678 29.805224 8.704401 -0.000039 0.000142 -0.000254 df C 28.275738 29.848614 19.004988 0.000060 0.000018 -0.000037 df C 24.846642 19.156107 23.481301 0.000170 0.000543 0.000113 df C 31.746435 20.257153 20.728671 0.000132 -0.000007 -0.000015 df C 25.472794 11.277810 22.497394 0.000754 0.000289 0.000455 df C 27.158270 8.618184 5.966947 -0.000044 -0.000058 -0.000120 df C 30.612222 18.990350 5.240397 0.000136 -0.000221 0.000010 df C 22.933342 14.486614 4.053747 -0.000203 0.000154 0.000087 df C 17.868401 3.885779 8.266149 0.000030 0.000058 -0.000017 df C 23.397677 5.028581 18.965019 -0.000094 0.000299 0.000135 df C 19.281384 15.060663 23.280709 0.000138 0.000242 0.000130 df H 5.341089 15.663832 3.828527 -0.000009 -0.000014 -0.000067 df H 8.279978 17.361482 3.933249 -0.000032 0.000064 -0.000007 df H 5.467733 18.780808 5.177168 -0.000177 -0.000036 -0.000043 df H 12.549273 8.654105 2.500926 -0.000014 0.000006 0.000012 df H 15.661172 8.032834 3.725750 -0.000020 -0.000006 -0.000008 df H 14.554668 11.218557 3.483155 -0.000030 0.000009 -0.000003 df H 11.801074 15.844758 21.704898 -0.000027 -0.000013 -0.000029 df H 9.040305 14.597019 23.240825 -0.000002 -0.000016 -0.000007 df H 9.162238 17.877904 22.344038 -0.000097 -0.000036 0.000018 df H 14.519956 4.630256 18.901400 -0.000056 -0.000068 0.000003 df H 11.401579 5.260488 20.094313 -0.000000 -0.000060 -0.000018 df H 13.943378 7.436800 20.700273 -0.000011 0.000000 -0.000036 df H 4.298794 21.342483 20.451412 0.000067 -0.000046 -0.000050 df H 5.057394 19.367213 17.793933 0.000056 -0.000020 -0.000017 df H 2.689471 21.792799 17.497795 0.000063 -0.000015 -0.000009 df H 4.664095 27.595390 8.895584 0.000039 -0.000050 0.000029 df H 6.286510 27.179231 5.948982 0.000093 0.000026 0.000012 df H 8.036257 27.994994 8.749044 0.000061 -0.000002 -0.000055 df H 13.291934 16.737246 5.096063 0.000018 -0.000038 0.000003 df H 15.751583 17.341081 2.851423 0.000020 -0.000010 0.000056 df H 12.529104 18.036664 2.040566 -0.000054 -0.000005 0.000056 df H 15.778429 25.826648 21.396569 0.000264 0.000003 0.000022 df H 17.594692 23.879525 23.480950 0.000197 0.000117 -0.000142 df H 14.469650 24.846335 24.392414 0.000103 -0.000030 0.000054 df H 11.611592 27.983638 21.229691 -0.000040 -0.000033 -0.000028 df H 8.824512 28.886031 19.550044 0.000018 0.000043 -0.000015 df H 10.868400 31.276678 20.838752 0.000034 -0.000012 -0.000005 df H 20.596301 30.445826 23.229464 -0.000079 -0.000065 -0.000039 df H 23.512039 28.879774 22.451949 -0.000033 -0.000061 -0.000076 df H 20.609981 27.162495 22.352451 0.000004 -0.000016 0.000016 df H 22.909256 31.923712 4.112009 0.000052 -0.000012 0.000020 df H 22.029040 28.652806 4.107864 0.000016 0.000028 -0.000009 df H 25.145590 29.539892 5.055942 0.000082 0.000016 0.000002 df H 10.973270 27.787018 4.276391 0.000030 0.000036 -0.000006 df H 14.243139 27.044157 3.881985 -0.000002 -0.000001 0.000043 df H 13.161604 30.227950 3.384249 0.000015 -0.000004 0.000002 df H 22.002377 24.711047 2.370395 0.000050 0.000020 0.000105 df H 20.319303 24.569662 5.336655 -0.000061 -0.000030 0.000022 df H 19.842525 22.171372 3.008220 -0.000131 -0.000007 0.000064 df H 29.442199 30.006428 6.647475 -0.000072 -0.000013 0.000049 df H 30.781969 30.888067 9.630845 -0.000054 0.000039 0.000090 df H 27.424531 30.471326 9.351885 0.000017 0.000013 0.000090 df H 26.476155 30.395645 18.139617 -0.000004 -0.000017 0.000064 df H 29.811583 31.041551 18.284841 -0.000008 -0.000011 -0.000038 df H 28.167541 30.032626 21.067719 -0.000003 0.000009 0.000015 df H 23.611603 17.941874 24.621922 0.000007 -0.000139 -0.000108 df H 26.031846 20.294160 24.745110 -0.000033 -0.000063 -0.000081 df H 26.027446 17.986680 22.236423 -0.000149 -0.000216 -0.000004 df H 32.359811 22.189292 20.297724 -0.000047 -0.000008 -0.000013 df H 33.282213 19.207686 21.645167 0.000032 0.000017 -0.000023 df H 30.091583 20.326885 21.967300 -0.000040 0.000013 0.000003 df H 24.069426 9.762968 22.699722 -0.000295 0.000150 -0.000094 df H 24.559024 13.096672 22.845517 -0.000374 -0.000196 -0.000119 df H 27.033783 10.992616 23.832618 -0.000057 -0.000108 -0.000104 df H 26.107257 6.840898 6.151787 -0.000023 0.000023 -0.000008 df H 28.989262 8.275248 5.056318 -0.000013 0.000006 0.000002 df H 26.051435 9.964437 4.854620 0.000008 -0.000013 0.000022 df H 30.979200 21.028783 5.141329 -0.000025 0.000035 0.000012 df H 28.696629 18.599779 4.563216 -0.000021 0.000064 0.000012 df H 32.002941 17.960490 4.096250 0.000023 0.000023 0.000034 df H 24.119926 14.548953 5.751887 0.000071 -0.000102 -0.000013 df H 22.745174 16.399186 3.277548 0.000030 -0.000027 0.000049 df H 23.768499 13.227934 2.631719 0.000087 -0.000036 0.000012 df H 16.152409 4.903789 8.815008 0.000012 -0.000031 0.000025 df H 17.943552 2.044845 9.217912 0.000033 -0.000007 -0.000061 df H 17.911986 3.609439 6.211196 0.000024 0.000016 -0.000019 df H 24.770289 6.442975 18.333826 -0.000044 -0.000115 -0.000056 df H 23.859096 3.175410 18.156279 -0.000019 -0.000057 0.000014 df H 23.386941 4.903683 21.034753 -0.000056 -0.000080 -0.000024 df H 21.092096 15.272889 22.310475 -0.000059 -0.000112 0.000026 df H 19.510439 13.979696 25.036335 -0.000026 -0.000013 -0.000037 df H 18.484420 16.935447 23.676131 -0.000042 -0.000069 0.000020 df binding energy -20.8375263Ha -567.01818eV -13076.006kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3022548Ha Electrostatic = 5.2176401Ha Exchange-correlation = 7.3513135Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4101473Ha ===================== Total DFT-D energy = -18979.0199363Ha Total Energy Binding E Time Iter Ef -18979.019936Ha -20.8375263Ha 105.2m 15 Df binding energy extrapolated to T=0K -20.8375263 Ha -567.01818 eV Evaluating last optimization step: Predicted energy change = -0.353E-04 Ha Actual energy change = -0.629E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781627 11.092901 9.180693 2 S 7.659498 11.308659 11.329829 3 Au 8.891353 11.002778 4.552907 4 S 7.598079 11.242180 2.496986 5 Au 9.643409 12.728256 6.882732 6 Au 11.615232 13.987653 8.483859 7 Au 7.358762 13.479150 5.393540 8 Au 7.639853 8.188694 6.676190 9 Au 5.559340 9.255466 8.271381 10 Au 8.198907 5.838097 5.239564 11 Au 12.367952 11.787425 7.000595 12 Au 14.205657 10.507576 8.561202 13 Au 11.794749 14.045031 5.615842 14 Au 14.555316 10.387325 5.760175 15 Au 7.130054 11.046098 6.817088 16 S 4.360739 8.032586 9.945003 17 S 16.423684 9.536664 4.523278 18 Au 12.615762 8.729521 6.987820 19 Au 11.444550 10.175225 9.329746 20 S 12.070104 11.259741 11.448586 21 Au 11.682688 10.333402 4.665449 22 S 12.614982 11.406969 2.689664 23 Au 12.430840 6.436170 8.648019 24 S 11.713984 16.142981 4.427128 25 S 11.197600 15.883696 9.908335 26 Au 10.361842 6.870707 6.865833 27 S 14.165103 5.876511 10.203811 28 Au 12.719179 6.199338 5.771434 29 S 14.695310 5.177989 4.856791 30 S 16.426892 9.903349 9.367155 31 Au 8.213192 5.699647 8.049152 32 S 6.518583 4.064184 8.649111 33 S 6.704817 4.706717 3.728745 34 S 7.067575 15.517701 4.152499 35 Au 9.270560 8.287912 9.144848 36 S 9.008239 7.099180 11.239770 37 Au 9.723615 8.303234 4.491985 38 S 10.449739 7.048106 2.522133 39 Au 7.215531 13.410565 8.222163 40 Au 5.454380 9.455728 5.437083 41 S 3.709398 8.277328 4.268082 42 S 6.596594 15.637683 8.958727 43 Au 5.440735 6.050548 9.296790 44 Au 5.227760 6.519419 3.964547 45 Au 8.893318 15.720758 9.469396 46 Au 9.389910 15.813390 4.320291 47 Au 15.273969 7.919786 9.863923 48 Au 15.511250 7.372010 4.625083 49 Au 10.728458 5.090658 3.808913 50 S 10.969023 2.983802 4.842255 51 Au 10.788005 3.278224 7.161530 52 Au 10.101580 5.219608 10.309878 53 S 10.680779 3.077365 9.498164 54 Au 13.991690 12.810561 3.997239 55 S 15.753826 14.002889 5.019659 56 Au 15.373630 13.945039 7.332714 57 Au 13.617028 12.707916 10.418094 58 S 15.397719 14.055220 9.675037 59 Au 5.616092 11.813825 3.636079 60 S 3.550055 12.458442 4.579430 61 Au 3.802412 12.361372 6.913191 62 Au 5.665031 11.842452 10.195319 63 S 3.616428 12.514935 9.245780 64 Au 9.984909 9.850277 6.920896 65 C 3.438053 8.996260 2.600914 66 C 7.405854 4.901205 2.041771 67 C 5.153223 8.440963 11.553200 68 C 6.950652 3.233255 10.231276 69 C 2.374102 11.253527 9.730476 70 C 3.396233 14.255610 4.235937 71 C 7.367456 9.523376 1.892536 72 C 8.297642 12.858521 12.064695 73 C 5.710019 15.556841 10.564187 74 C 11.369839 15.349666 11.657908 75 C 12.250505 15.927062 2.680791 76 C 6.830269 15.080424 2.381360 77 C 11.235007 12.418388 2.031471 78 C 15.492022 15.772245 4.606171 79 C 14.962876 15.795206 10.057007 80 C 13.148277 10.136975 12.425769 81 C 16.799490 10.719624 10.969140 82 C 13.479622 5.967960 11.905108 83 C 14.371538 4.560547 3.157572 84 C 16.199290 10.049260 2.773098 85 C 12.135802 7.665986 2.145150 86 C 9.455551 2.056266 4.374258 87 C 12.381518 2.661010 10.035856 88 C 10.203269 7.969760 12.319621 89 H 2.826383 8.288943 2.025969 90 H 4.381576 9.187300 2.081386 91 H 2.893399 9.938376 2.739639 92 H 6.640789 4.579555 1.323433 93 H 8.287536 4.250793 1.971582 94 H 7.701999 5.936604 1.843206 95 H 6.244859 8.384685 11.485737 96 H 4.783923 7.724410 12.298515 97 H 4.848447 9.460579 11.823956 98 H 7.683630 2.450226 10.002190 99 H 6.033456 2.783730 10.633452 100 H 7.378518 3.935385 10.954112 101 H 2.274824 11.293955 10.822421 102 H 2.676258 10.248688 9.416144 103 H 1.423207 11.532253 9.259434 104 H 2.468133 14.602851 4.707340 105 H 3.326678 14.382629 3.148066 106 H 4.252604 14.814313 4.629795 107 H 7.033789 8.856969 2.696720 108 H 8.335378 9.176505 1.508908 109 H 6.630116 9.544591 1.079821 110 H 8.349585 13.666874 11.322577 111 H 9.310710 12.636500 12.425583 112 H 7.657009 13.148114 12.907910 113 H 6.144590 14.808304 11.234269 114 H 4.669731 15.285829 10.345438 115 H 5.751310 16.550905 11.027393 116 H 10.899093 16.111237 12.292503 117 H 12.442035 15.282518 11.881060 118 H 10.906332 14.373774 11.828408 119 H 12.123056 16.893301 2.175981 120 H 11.657266 15.162412 2.173788 121 H 13.306473 15.631838 2.675489 122 H 5.806804 14.704257 2.262969 123 H 7.537145 14.311152 2.054258 124 H 6.964821 15.995942 1.790867 125 H 11.643156 13.076523 1.254359 126 H 10.752512 13.001705 2.824036 127 H 10.500212 11.732585 1.591881 128 H 15.580141 15.878718 3.517692 129 H 16.289117 16.345261 5.096423 130 H 14.512437 16.124731 4.948804 131 H 14.010578 16.084683 9.599072 132 H 15.775610 16.426481 9.675921 133 H 14.905621 15.892581 11.148557 134 H 12.494722 9.494431 13.029360 135 H 13.775460 10.739207 13.094548 136 H 13.773132 9.518141 11.767008 137 H 17.124075 11.742067 10.741093 138 H 17.612189 10.164270 11.454129 139 H 15.923780 10.756524 11.624595 140 H 12.736992 5.166340 12.012176 141 H 12.996076 6.930461 12.089327 142 H 14.305662 5.817042 12.611678 143 H 13.815365 3.620047 3.255386 144 H 15.340457 4.379072 2.675688 145 H 13.785826 5.272953 2.568954 146 H 16.393487 11.127953 2.720674 147 H 15.185602 9.842579 2.414750 148 H 16.935227 9.504282 2.167642 149 H 12.763715 7.698974 3.043767 150 H 12.036228 8.678076 1.734404 151 H 12.577748 6.999921 1.392646 152 H 8.547487 2.594973 4.664702 153 H 9.495319 1.082085 4.877909 154 H 9.478615 1.910033 3.286823 155 H 13.107873 3.409476 9.701843 156 H 12.625690 1.680355 9.607889 157 H 12.375836 2.594917 11.131112 158 H 11.161456 8.082065 11.806195 159 H 10.324480 7.397736 13.248658 160 H 9.781534 8.961853 12.528869 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.332E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.188815 Norm of Displacement of Cartesian Coordinates: 0.206669 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 239 -18979.0199363 -0.0000629 0.000557 0.050111 Step 239 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.629355E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.556671E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.501113E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609647Ha -20.4272367Ha 1.49E-02 105.3m 1 Ef -18978.602595Ha -20.4201853Ha 1.16E-02 105.3m 2 Ef -18978.610689Ha -20.4282794Ha 2.57E-03 105.4m 3 Ef -18978.609938Ha -20.4275275Ha 1.25E-03 105.4m 4 Ef -18978.609827Ha -20.4274172Ha 8.66E-04 105.4m 5 Ef -18978.609783Ha -20.4273734Ha 5.94E-04 105.4m 6 Ef -18978.609774Ha -20.4273635Ha 9.17E-05 105.4m 7 Ef -18978.609793Ha -20.4273829Ha 4.09E-05 105.5m 8 Ef -18978.609798Ha -20.4273884Ha 2.03E-05 105.5m 9 Ef -18978.609800Ha -20.4273901Ha 1.16E-05 105.5m 10 Ef -18978.609801Ha -20.4273908Ha 6.22E-06 105.5m 11 Ef -18978.609801Ha -20.4273911Ha 2.58E-06 105.5m 12 Ef -18978.609801Ha -20.4273912Ha 1.30E-06 105.6m 13 Ef -18978.609801Ha -20.4273914Ha 7.85E-07 105.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16871Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11997Ha -3.265eV 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 16.596109 20.967363 17.350276 0.000252 -0.000270 -0.000129 df S 14.470839 21.365562 21.409580 0.000524 0.000404 0.000185 df Au 16.797907 20.791881 8.605570 -0.000337 -0.000219 -0.000180 df S 14.358468 21.239678 4.715968 -0.000136 -0.000054 0.000130 df Au 18.222949 24.055472 13.007634 -0.001597 -0.000179 -0.000027 df Au 21.942463 26.440755 16.036520 -0.000050 0.001681 0.000968 df Au 13.902732 25.468794 10.188862 -0.000318 0.002554 -0.000108 df Au 14.436695 15.472665 12.618513 0.000641 -0.000336 -0.000158 df Au 10.505047 17.493142 15.632843 -0.004544 -0.003037 0.000101 df Au 15.498365 11.031773 9.906724 -0.003902 -0.002919 -0.000049 df Au 23.370022 22.282560 13.233138 0.000398 0.000040 -0.001661 df Au 26.844032 19.857163 16.178563 -0.006242 0.001485 -0.000823 df Au 22.285470 26.547848 10.619063 -0.000783 -0.002560 0.000613 df Au 27.500829 19.639150 10.885437 0.005860 -0.001357 0.000945 df Au 13.472678 20.872908 12.883989 0.000465 0.001802 -0.000621 df S 8.237060 15.172885 18.784890 0.000084 0.000304 -0.000052 df S 31.018293 18.025143 8.530109 -0.000008 0.000083 -0.000081 df Au 23.840890 16.496951 13.203063 0.001231 0.001267 -0.000624 df Au 21.624257 19.230860 17.631808 -0.000188 0.000283 0.000130 df S 22.812428 21.280318 21.636542 -0.000072 -0.000385 -0.000128 df Au 22.070853 19.538538 8.820631 -0.000056 -0.000121 -0.000048 df S 23.833672 21.566087 5.088197 -0.000010 -0.000160 0.000270 df Au 23.501836 12.161947 16.340991 0.003965 -0.001788 0.002149 df S 22.137653 30.510894 8.366176 -0.000122 -0.000181 0.000019 df S 21.151814 30.013755 18.740180 -0.000002 0.000999 -0.000116 df Au 19.586009 12.984643 12.977121 -0.001076 0.000156 -0.001297 df S 26.776117 11.102699 19.282284 0.000537 -0.000509 -0.000713 df Au 24.038922 11.714833 10.906498 -0.004850 0.002321 -0.000658 df S 27.774420 9.778962 9.184196 -0.000019 -0.000130 0.000036 df S 31.042341 18.714859 17.694296 -0.000148 -0.000489 0.000160 df Au 15.526045 10.769806 15.214747 0.004075 0.002956 0.000036 df S 12.327970 7.674866 16.353647 -0.000225 -0.000015 0.000116 df S 12.669786 8.900665 7.051072 -0.000208 0.000439 0.000031 df S 13.361618 29.321990 7.841724 0.000009 -0.000162 0.000197 df Au 17.512372 15.665864 17.284301 0.000951 -0.000861 -0.000142 df S 17.043396 13.413399 21.243660 -0.000307 0.000688 -0.000016 df Au 18.376940 15.691607 8.488850 -0.000412 0.000143 -0.000218 df S 19.756965 13.320177 4.769368 0.000087 0.000115 -0.000049 df Au 13.632629 25.341110 15.534620 0.000842 -0.002505 -0.001035 df Au 10.306078 17.871808 10.275862 0.003845 0.002941 0.000239 df S 7.007728 15.643105 8.065354 0.000331 -0.000215 -0.000346 df S 12.463427 29.550436 16.924850 -0.000305 0.000302 0.000681 df Au 10.284882 11.428014 17.568623 -0.000029 -0.000407 -0.000391 df Au 9.878609 12.324527 7.492872 -0.000087 0.000074 0.000105 df Au 16.799298 29.702417 17.904152 0.000613 -0.000342 -0.000474 df Au 17.748613 29.884316 8.161942 0.000344 -0.000071 -0.000054 df Au 28.866647 14.966539 18.643085 -0.000057 0.000499 -0.000141 df Au 29.308811 13.928887 8.738432 -0.000061 0.000061 0.000061 df Au 20.276292 9.617009 7.200774 0.000274 -0.000258 0.000083 df S 20.720894 5.632176 9.149243 -0.000286 0.000063 0.000090 df Au 20.387895 6.190273 13.533494 0.000053 0.000067 -0.000087 df Au 19.101577 9.859568 19.480853 -0.000188 0.000076 -0.000157 df S 20.190723 5.808830 17.948685 0.000199 -0.000252 0.000046 df Au 26.438108 24.219802 7.554629 0.000082 0.000017 0.000158 df S 29.769781 26.473724 9.481387 0.000168 -0.000144 -0.000063 df Au 29.050799 26.362598 13.852839 -0.000151 0.000207 -0.000087 df Au 25.732104 24.018778 19.686353 -0.000174 0.000169 0.000236 df S 29.096388 26.566000 18.279142 0.000210 -0.000204 -0.000013 df Au 10.615028 22.326146 6.866479 0.000086 -0.000153 -0.000197 df S 6.711915 23.550833 8.649945 0.000451 0.000387 0.000116 df Au 7.182264 23.367886 13.061386 -0.000401 -0.000285 -0.000020 df Au 10.698402 22.375968 19.271630 -0.000269 -0.000307 0.000273 df S 6.834920 23.649690 17.469753 0.000523 0.000379 -0.000359 df Au 18.869477 18.616133 13.081825 0.001020 -0.002004 0.002948 df C 6.493681 17.005612 4.916516 0.000195 -0.000060 0.000242 df C 13.997751 9.265734 3.863761 0.000062 0.000014 -0.000031 df C 9.723525 15.946963 21.828254 0.000223 0.000096 0.000151 df C 13.147010 6.109477 19.345699 0.000078 0.000081 0.000240 df C 4.483662 21.267015 18.379029 -0.000244 -0.000289 -0.000000 df C 6.428225 26.947207 7.999151 -0.000221 -0.000171 0.000101 df C 13.918710 17.989742 3.580545 0.000010 0.000229 -0.000067 df C 15.672841 24.294806 22.809181 -0.000858 -0.000154 -0.000039 df C 10.774951 29.401078 19.951941 -0.000019 0.000158 -0.000176 df C 21.477834 28.992535 22.042824 -0.000021 0.000195 0.000056 df C 23.158936 30.097282 5.067752 0.000014 -0.000098 -0.000273 df C 12.918238 28.492968 4.494892 0.000014 -0.000005 -0.000055 df C 21.224634 23.472312 3.838712 0.000042 0.000165 -0.000152 df C 29.274028 29.817773 8.704057 -0.000088 0.000083 -0.000114 df C 28.271512 29.851692 19.009861 0.000096 0.000090 -0.000017 df C 24.853487 19.164339 23.485739 0.000227 0.000508 0.000053 df C 31.751758 20.262495 20.717633 0.000164 -0.000066 -0.000099 df C 25.481551 11.267608 22.497654 0.000652 0.000247 0.000321 df C 27.163201 8.603149 5.976739 -0.000024 -0.000080 -0.000069 df C 30.570006 18.978542 5.221409 0.000120 -0.000182 -0.000018 df C 22.943929 14.488626 4.061827 -0.000124 0.000095 0.000071 df C 17.853948 3.888287 8.270463 0.000015 0.000087 0.000003 df C 23.407574 5.025065 18.957415 -0.000174 0.000278 0.000114 df C 19.315151 15.062266 23.266064 0.000131 0.000213 0.000080 df H 5.330365 15.674374 3.831506 -0.000009 -0.000001 -0.000066 df H 8.276285 17.359844 3.931502 -0.000025 0.000056 -0.000010 df H 5.473095 18.790246 5.182421 -0.000130 -0.000008 -0.000025 df H 12.553481 8.656091 2.505566 0.000001 -0.000008 0.000024 df H 15.664312 8.036991 3.734000 -0.000029 -0.000011 -0.000004 df H 14.556785 11.222333 3.487574 -0.000047 0.000012 0.000000 df H 11.787081 15.844696 21.708016 -0.000018 0.000014 -0.000022 df H 9.023074 14.592793 23.235271 0.000002 0.000015 0.000000 df H 9.143181 17.873077 22.337608 -0.000097 -0.000030 0.000021 df H 14.533142 4.630571 18.913737 -0.000058 -0.000043 -0.000013 df H 11.414813 5.260130 20.108240 -0.000004 -0.000038 0.000002 df H 13.955058 7.439203 20.709156 -0.000027 0.000011 -0.000032 df H 4.292434 21.340440 20.442439 0.000018 -0.000052 -0.000022 df H 5.053563 19.368285 17.783298 0.000055 -0.000047 -0.000010 df H 2.687763 21.796150 17.488057 0.000017 -0.000031 0.000033 df H 4.675259 27.607308 8.888951 0.000037 -0.000034 0.000031 df H 6.297700 27.187276 5.943335 0.000064 0.000043 0.000018 df H 8.047922 28.000198 8.744325 0.000056 0.000007 -0.000026 df H 13.284337 16.734908 5.102342 0.000000 -0.000032 -0.000010 df H 15.747806 17.329763 2.859358 0.000030 -0.000014 0.000044 df H 12.527467 18.028481 2.042770 -0.000051 -0.000011 0.000032 df H 15.768836 25.825184 21.410217 0.000227 -0.000099 0.000005 df H 17.586276 23.872595 23.492031 0.000149 -0.000002 -0.000075 df H 14.459627 24.833091 24.403641 0.000124 -0.000129 0.000089 df H 11.587898 27.983954 21.220866 -0.000024 -0.000081 -0.000041 df H 8.810090 28.893199 19.529222 0.000043 0.000058 -0.000032 df H 10.853530 31.279459 20.827223 0.000036 -0.000019 -0.000050 df H 20.590415 30.428765 23.247135 -0.000047 -0.000047 -0.000042 df H 23.504165 28.862432 22.463320 -0.000008 -0.000078 -0.000044 df H 20.601435 27.147686 22.359287 0.000053 -0.000034 0.000003 df H 22.921665 31.922417 4.111346 0.000031 -0.000016 0.000026 df H 22.037543 28.652469 4.109844 -0.000010 0.000032 0.000005 df H 25.153477 29.536912 5.063114 0.000031 0.000027 0.000026 df H 10.985258 27.779463 4.269346 0.000006 0.000023 -0.000005 df H 14.256478 27.040581 3.878593 0.000006 -0.000003 0.000010 df H 13.171607 30.222464 3.377800 0.000022 -0.000004 -0.000026 df H 21.995319 24.713877 2.368038 0.000042 -0.000008 0.000070 df H 20.309666 24.575456 5.333761 -0.000055 -0.000069 0.000025 df H 19.839926 22.171823 3.008816 -0.000079 -0.000026 0.000038 df H 29.440827 30.021986 6.647318 -0.000039 0.000017 0.000026 df H 30.780639 30.899943 9.630783 -0.000028 0.000046 0.000042 df H 27.422760 30.483004 9.352000 0.000010 0.000003 0.000059 df H 26.470051 30.397992 18.147925 -0.000024 -0.000031 0.000081 df H 29.804679 31.049071 18.291717 -0.000030 -0.000015 -0.000031 df H 28.164465 30.029024 21.073238 -0.000016 -0.000018 0.000026 df H 23.621157 17.949451 24.628930 -0.000000 -0.000131 -0.000026 df H 26.035650 20.307048 24.748359 -0.000077 -0.000038 -0.000036 df H 26.036532 17.995961 22.242211 -0.000175 -0.000174 -0.000012 df H 32.362456 22.194872 20.283485 -0.000060 0.000031 0.000015 df H 33.289754 19.215395 21.633173 0.000021 0.000014 -0.000006 df H 30.099153 20.332788 21.959394 -0.000055 0.000024 0.000021 df H 24.079085 9.751761 22.698412 -0.000266 0.000134 -0.000056 df H 24.568417 13.085785 22.850863 -0.000334 -0.000187 -0.000101 df H 27.043595 10.980218 23.831406 -0.000034 -0.000093 -0.000067 df H 26.111731 6.826698 6.167046 -0.000024 0.000030 0.000009 df H 28.994213 8.257117 5.067341 -0.000025 0.000011 0.000003 df H 26.056826 9.946117 4.859887 0.000007 -0.000012 0.000010 df H 30.932373 21.017029 5.109797 -0.000023 0.000022 0.000018 df H 28.650745 18.580567 4.559290 -0.000012 0.000043 0.000007 df H 31.954889 17.945593 4.072975 0.000014 0.000012 0.000024 df H 24.127254 14.553551 5.762081 0.000039 -0.000070 -0.000006 df H 22.755121 16.400265 3.283191 0.000011 -0.000024 0.000021 df H 23.781653 13.229319 2.641996 0.000045 -0.000017 -0.000000 df H 16.142034 4.912977 8.819291 0.000020 -0.000023 0.000021 df H 17.923693 2.048332 9.224506 0.000022 -0.000015 -0.000064 df H 17.894878 3.608589 6.215929 0.000045 0.000003 -0.000007 df H 24.776701 6.441780 18.323745 -0.000033 -0.000100 -0.000057 df H 23.870286 3.173145 18.146578 -0.000002 -0.000049 0.000009 df H 23.403014 4.899428 21.027198 -0.000020 -0.000067 -0.000008 df H 21.117620 15.277987 22.281074 -0.000030 -0.000085 0.000015 df H 19.560550 13.982985 25.020871 -0.000009 -0.000029 0.000005 df H 18.518454 16.936131 23.666555 -0.000024 -0.000052 -0.000008 df binding energy -20.8375851Ha -567.01978eV -13076.043kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3121197Ha Electrostatic = 5.2282970Ha Exchange-correlation = 7.3505090Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4101937Ha ===================== Total DFT-D energy = -18979.0199952Ha Total Energy Binding E Time Iter Ef -18979.019995Ha -20.8375851Ha 105.7m 15 Df binding energy extrapolated to T=0K -20.8375851 Ha -567.01978 eV Evaluating last optimization step: Predicted energy change = -0.332E-04 Ha Actual energy change = -0.588E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782283 11.095451 9.181371 2 S 7.657638 11.306169 11.329462 3 Au 8.889070 11.002590 4.553872 4 S 7.598174 11.239553 2.495583 5 Au 9.643169 12.729608 6.883344 6 Au 11.611451 13.991845 8.486161 7 Au 7.357009 13.477505 5.391714 8 Au 7.639570 8.187782 6.677429 9 Au 5.559032 9.256972 8.272544 10 Au 8.201381 5.837763 5.242413 11 Au 12.366883 11.791423 7.002675 12 Au 14.205250 10.507958 8.561327 13 Au 11.792963 14.048516 5.619366 14 Au 14.552812 10.392591 5.760325 15 Au 7.129434 11.045467 6.817913 16 S 4.358864 8.029145 9.940536 17 S 16.414174 9.538495 4.513939 18 Au 12.616055 8.729810 6.986760 19 Au 11.443064 10.176533 9.330351 20 S 12.071817 11.261059 11.449565 21 Au 11.679392 10.339349 4.667677 22 S 12.612236 11.412282 2.692558 23 Au 12.436636 6.435825 8.647280 24 S 11.714742 16.145670 4.427190 25 S 11.193058 15.882595 9.916876 26 Au 10.364470 6.871177 6.867197 27 S 14.169311 5.875295 10.203745 28 Au 12.720850 6.199223 5.771470 29 S 14.697590 5.174804 4.860067 30 S 16.426899 9.903477 9.363418 31 Au 8.216029 5.699136 8.051297 32 S 6.523681 4.061364 8.653977 33 S 6.704562 4.710029 3.731267 34 S 7.070664 15.516529 4.149662 35 Au 9.267148 8.290018 9.146458 36 S 9.018977 7.098065 11.241661 37 Au 9.724658 8.303641 4.492106 38 S 10.454936 7.048734 2.523841 39 Au 7.214076 13.409938 8.220567 40 Au 5.453742 9.457354 5.437752 41 S 3.708330 8.277975 4.268001 42 S 6.595362 15.637417 8.956245 43 Au 5.442525 6.047444 9.296915 44 Au 5.227535 6.521859 3.965057 45 Au 8.889806 15.717842 9.474469 46 Au 9.392162 15.814099 4.319114 47 Au 15.275572 7.919951 9.865496 48 Au 15.509555 7.370850 4.624179 49 Au 10.729752 5.089102 3.810486 50 S 10.965025 2.980419 4.841571 51 Au 10.788809 3.275751 7.161616 52 Au 10.108119 5.217458 10.308823 53 S 10.684471 3.073901 9.498035 54 Au 13.990444 12.816567 3.997737 55 S 15.753489 14.009292 5.017334 56 Au 15.373021 13.950486 7.330607 57 Au 13.616843 12.710190 10.417569 58 S 15.397145 14.058122 9.672905 59 Au 5.617231 11.814488 3.633584 60 S 3.551793 12.462564 4.577354 61 Au 3.800691 12.365753 6.911788 62 Au 5.661351 11.840852 10.198107 63 S 3.616884 12.514877 9.244595 64 Au 9.985297 9.851233 6.922604 65 C 3.436308 8.998982 2.601708 66 C 7.407291 4.903215 2.044614 67 C 5.145468 8.438769 11.551015 68 C 6.957098 3.232996 10.237303 69 C 2.372652 11.254020 9.725763 70 C 3.401670 14.259848 4.232968 71 C 7.365464 9.519761 1.894743 72 C 8.293710 12.856258 12.070099 73 C 5.701859 15.558381 10.558112 74 C 11.365580 15.342189 11.664560 75 C 12.255181 15.926796 2.681739 76 C 6.836037 15.077830 2.378594 77 C 11.231593 12.421012 2.031359 78 C 15.491149 15.778886 4.605989 79 C 14.960640 15.796835 10.059585 80 C 13.151899 10.141331 12.428118 81 C 16.802307 10.722451 10.963299 82 C 13.484256 5.962561 11.905246 83 C 14.374147 4.552590 3.162754 84 C 16.176950 10.043012 2.763050 85 C 12.141404 7.667051 2.149426 86 C 9.447903 2.057593 4.376540 87 C 12.386755 2.659150 10.031832 88 C 10.221138 7.970608 12.311871 89 H 2.820708 8.294521 2.027546 90 H 4.379621 9.186434 2.080461 91 H 2.896237 9.943370 2.742419 92 H 6.643016 4.580606 1.325888 93 H 8.289197 4.252992 1.975947 94 H 7.703119 5.938603 1.845545 95 H 6.237455 8.384652 11.487387 96 H 4.774805 7.722173 12.295576 97 H 4.838363 9.458025 11.820553 98 H 7.690608 2.450393 10.008719 99 H 6.040459 2.783541 10.640822 100 H 7.384699 3.936657 10.958813 101 H 2.271458 11.292875 10.817673 102 H 2.674231 10.249255 9.410516 103 H 1.422303 11.534026 9.254281 104 H 2.474040 14.609158 4.703830 105 H 3.332599 14.386887 3.145078 106 H 4.258777 14.817067 4.627298 107 H 7.029769 8.855732 2.700043 108 H 8.333380 9.170516 1.513107 109 H 6.629250 9.540261 1.080987 110 H 8.344508 13.666099 11.329799 111 H 9.306256 12.632833 12.431448 112 H 7.651705 13.141106 12.913851 113 H 6.132052 14.808471 11.229599 114 H 4.662099 15.289622 10.334419 115 H 5.743441 16.552377 11.021292 116 H 10.895978 16.102209 12.301854 117 H 12.437868 15.273341 11.887077 118 H 10.901810 14.365937 11.832025 119 H 12.129623 16.892615 2.175631 120 H 11.661765 15.162234 2.174836 121 H 13.310647 15.630261 2.679284 122 H 5.813148 14.700258 2.259240 123 H 7.544203 14.309259 2.052463 124 H 6.970114 15.993039 1.787455 125 H 11.639422 13.078021 1.253112 126 H 10.747412 13.004771 2.822505 127 H 10.498837 11.732823 1.592197 128 H 15.579415 15.886951 3.517609 129 H 16.288413 16.351545 5.096391 130 H 14.511500 16.130911 4.948865 131 H 14.007348 16.085925 9.603468 132 H 15.771957 16.430461 9.679560 133 H 14.903993 15.890675 11.151477 134 H 12.499778 9.498441 13.033069 135 H 13.777472 10.746027 13.096268 136 H 13.777940 9.523052 11.770071 137 H 17.125474 11.745020 10.733558 138 H 17.616179 10.168349 11.447782 139 H 15.927786 10.759648 11.620411 140 H 12.742103 5.160410 12.011482 141 H 13.001046 6.924699 12.092156 142 H 14.310854 5.810481 12.611037 143 H 13.817733 3.612533 3.263460 144 H 15.343077 4.369478 2.681522 145 H 13.788679 5.263259 2.571742 146 H 16.368707 11.121733 2.703988 147 H 15.161321 9.832413 2.412672 148 H 16.909799 9.496399 2.155326 149 H 12.767593 7.701407 3.049162 150 H 12.041491 8.678646 1.737390 151 H 12.584709 7.000654 1.398084 152 H 8.541997 2.599835 4.666968 153 H 9.484810 1.083931 4.881398 154 H 9.469562 1.909583 3.289328 155 H 13.111266 3.408843 9.696508 156 H 12.631611 1.679156 9.602755 157 H 12.384342 2.592666 11.127114 158 H 11.174963 8.084762 11.790636 159 H 10.350998 7.399477 13.240475 160 H 9.799544 8.962214 12.523802 ---------------------------------------------------------------------- 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: 0.169739 Norm of Displacement of Cartesian Coordinates: 0.181014 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 240 -18979.0199952 -0.0000588 0.000382 0.048174 Step 240 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.588411E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.381981E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.481743E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609730Ha -20.4273203Ha 1.49E-02 105.7m 1 Ef -18978.602628Ha -20.4202177Ha 1.16E-02 105.8m 2 Ef -18978.610724Ha -20.4283141Ha 2.57E-03 105.8m 3 Ef -18978.609972Ha -20.4275620Ha 1.24E-03 105.8m 4 Ef -18978.609863Ha -20.4274527Ha 8.67E-04 105.8m 5 Ef -18978.609819Ha -20.4274092Ha 5.96E-04 105.8m 6 Ef -18978.609809Ha -20.4273991Ha 9.16E-05 105.9m 7 Ef -18978.609829Ha -20.4274186Ha 4.06E-05 105.9m 8 Ef -18978.609834Ha -20.4274238Ha 2.00E-05 105.9m 9 Ef -18978.609836Ha -20.4274255Ha 1.15E-05 105.9m 10 Ef -18978.609836Ha -20.4274262Ha 6.27E-06 105.9m 11 Ef -18978.609837Ha -20.4274266Ha 2.58E-06 106.0m 12 Ef -18978.609837Ha -20.4274268Ha 1.27E-06 106.0m 13 Ef -18978.609837Ha -20.4274270Ha 7.72E-07 106.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16873Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11998Ha -3.265eV 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 16.596052 20.972238 17.352181 0.000262 -0.000240 -0.000156 df S 14.464010 21.363441 21.408035 0.000345 -0.000026 -0.000095 df Au 16.795202 20.793185 8.607984 -0.000315 -0.000169 -0.000150 df S 14.360286 21.237751 4.714255 -0.000094 0.000022 0.000112 df Au 18.222696 24.058462 13.009645 -0.001410 -0.000175 -0.000019 df Au 21.936735 26.449114 16.040868 -0.000097 0.001830 0.000993 df Au 13.900079 25.466045 10.186963 -0.000418 0.002470 -0.000208 df Au 14.436223 15.472133 12.620740 0.000587 -0.000417 -0.000133 df Au 10.505264 17.496132 15.635005 -0.004496 -0.002978 0.000112 df Au 15.502297 11.031972 9.911192 -0.003886 -0.002922 0.000004 df Au 23.368668 22.290168 13.237448 0.000269 0.000167 -0.001767 df Au 26.843906 19.858967 16.178894 -0.006098 0.001452 -0.000664 df Au 22.282239 26.554604 10.625056 -0.000838 -0.002728 0.000794 df Au 27.497025 19.647984 10.884147 0.005865 -0.001282 0.000901 df Au 13.471687 20.872253 12.886168 0.000351 0.001724 -0.000619 df S 8.234908 15.167598 18.778680 0.000158 0.000257 0.000053 df S 31.001991 18.027638 8.512765 0.000062 0.000031 -0.000021 df Au 23.841649 16.498271 13.201045 0.001209 0.001123 -0.000652 df Au 21.623289 19.233032 17.632949 -0.000261 0.000265 0.000086 df S 22.817650 21.281917 21.638470 -0.000014 -0.000348 -0.000062 df Au 22.065221 19.549287 8.823873 -0.000139 -0.000022 -0.000029 df S 23.827328 21.577077 5.091616 -0.000002 -0.000096 0.000325 df Au 23.512188 12.162525 16.339152 0.004069 -0.001795 0.002098 df S 22.136814 30.516248 8.365722 -0.000298 -0.000130 -0.000032 df S 21.144886 30.012260 18.754361 0.000040 0.000958 -0.000215 df Au 19.590551 12.986380 12.979902 -0.000952 0.000072 -0.001388 df S 26.784120 11.101380 19.281224 0.000527 -0.000393 -0.000676 df Au 24.041792 11.714595 10.907327 -0.004922 0.002386 -0.000593 df S 27.778639 9.773892 9.190888 0.000001 -0.000261 -0.000083 df S 31.043281 18.717037 17.688407 -0.000097 -0.000367 0.000028 df Au 15.531053 10.770152 15.218233 0.004013 0.002918 -0.000002 df S 12.337249 7.671714 16.360467 -0.000177 -0.000029 0.000219 df S 12.670499 8.904287 7.055247 -0.000291 0.000412 0.000066 df S 13.364174 29.319525 7.836850 0.000050 -0.000089 0.000141 df Au 17.505182 15.669968 17.287639 0.000817 -0.000694 -0.000060 df S 17.058979 13.410408 21.247291 -0.000309 0.000629 0.000095 df Au 18.379421 15.692779 8.489944 -0.000426 0.000070 -0.000329 df S 19.764145 13.320769 4.772790 0.000109 0.000220 -0.000138 df Au 13.630074 25.340302 15.535142 0.000881 -0.002496 -0.001011 df Au 10.305021 17.874871 10.277090 0.003928 0.003071 0.000333 df S 7.006023 15.644973 8.065114 0.000247 -0.000323 -0.000334 df S 12.460258 29.548895 16.925125 -0.000167 0.000297 0.000541 df Au 10.289700 11.425280 17.568525 -0.000062 -0.000311 -0.000441 df Au 9.879151 12.328104 7.493340 -0.000054 0.000069 0.000096 df Au 16.792613 29.697139 17.914703 0.000438 -0.000439 -0.000445 df Au 17.749524 29.885755 8.159362 0.000332 -0.000064 -0.000027 df Au 28.870560 14.967012 18.643866 -0.000134 0.000355 -0.000036 df Au 29.305840 13.926734 8.736604 0.000009 0.000148 0.000027 df Au 20.278817 9.614744 7.203643 0.000235 -0.000335 0.000161 df S 20.716298 5.626572 9.148199 -0.000263 -0.000029 -0.000001 df Au 20.390495 6.186137 13.533785 0.000080 0.000101 0.000034 df Au 19.113678 9.857292 19.479197 -0.000110 0.000053 -0.000164 df S 20.196947 5.804419 17.948611 0.000068 -0.000258 0.000055 df Au 26.434273 24.230642 7.554743 0.000127 -0.000029 0.000182 df S 29.767679 26.484127 9.477803 0.000104 -0.000064 -0.000169 df Au 29.049659 26.372787 13.849757 -0.000121 0.000212 -0.000054 df Au 25.732927 24.023218 19.685572 -0.000232 0.000235 0.000285 df S 29.095110 26.572736 18.275738 0.000264 -0.000198 -0.000098 df Au 10.617061 22.327484 6.863155 0.000214 -0.000095 -0.000256 df S 6.713332 23.556315 8.645255 0.000354 0.000283 0.000100 df Au 7.179503 23.373470 13.058029 -0.000501 -0.000271 0.000081 df Au 10.688760 22.374525 19.274880 -0.000631 -0.000323 0.000385 df S 6.831589 23.650389 17.466690 0.000737 0.000296 -0.000312 df Au 18.870290 18.618561 13.085161 0.001140 -0.001932 0.003006 df C 6.492258 17.009876 4.916517 0.000027 -0.000040 0.000117 df C 14.001864 9.266789 3.868739 0.000081 0.000020 -0.000073 df C 9.710220 15.944317 21.825660 0.000091 0.000010 0.000018 df C 13.157498 6.108648 19.353085 0.000079 -0.000066 0.000160 df C 4.478621 21.267352 18.367989 -0.000065 -0.000164 -0.000074 df C 6.438696 26.953629 7.993309 -0.000052 -0.000137 0.000022 df C 13.918735 17.986069 3.583410 -0.000015 0.000152 0.000023 df C 15.665702 24.293216 22.816657 -0.000274 0.000480 0.000088 df C 10.765601 29.401411 19.949784 -0.000047 0.000169 -0.000048 df C 21.473707 28.981030 22.053803 -0.000111 0.000095 0.000050 df C 23.166104 30.097101 5.069907 0.000227 -0.000103 -0.000332 df C 12.925831 28.487900 4.490232 0.000042 -0.000000 0.000020 df C 21.216115 23.477451 3.838020 -0.000058 0.000166 -0.000095 df C 29.274132 29.828346 8.702453 -0.000103 0.000008 0.000058 df C 28.267478 29.856504 19.012877 0.000087 0.000119 0.000014 df C 24.861131 19.167421 23.487288 0.000169 0.000252 -0.000026 df C 31.754621 20.266510 20.710342 0.000120 -0.000075 -0.000137 df C 25.490225 11.258401 22.496820 0.000256 0.000088 0.000077 df C 27.169177 8.588039 5.987404 0.000001 -0.000070 0.000007 df C 30.528271 18.967213 5.203400 0.000063 -0.000073 -0.000025 df C 22.951298 14.490163 4.066749 -0.000004 -0.000010 0.000044 df C 17.842774 3.890038 8.276214 0.000009 0.000078 0.000020 df C 23.416019 5.020517 18.951013 -0.000194 0.000131 0.000044 df C 19.339816 15.063839 23.254871 0.000058 0.000082 0.000020 df H 5.322460 15.683151 3.833292 0.000016 0.000007 -0.000046 df H 8.275314 17.356695 3.929571 0.000000 0.000047 -0.000003 df H 5.480666 18.799069 5.184579 -0.000041 0.000016 -0.000004 df H 12.559339 8.655648 2.509345 0.000012 -0.000020 0.000021 df H 15.668876 8.038370 3.742112 -0.000023 -0.000007 0.000004 df H 14.560969 11.223197 3.491657 -0.000044 0.000013 0.000001 df H 11.774415 15.845854 21.712596 -0.000008 0.000052 -0.000012 df H 9.007317 14.590326 23.231554 0.000013 0.000033 0.000001 df H 9.126407 17.870131 22.332356 -0.000066 -0.000009 0.000016 df H 14.544373 4.630488 18.921491 -0.000044 0.000002 -0.000020 df H 11.425707 5.259945 20.117172 -0.000012 0.000013 0.000018 df H 13.965435 7.439684 20.715462 -0.000029 0.000024 -0.000015 df H 4.282361 21.337212 20.431191 -0.000021 -0.000064 0.000003 df H 5.048902 19.369216 17.770516 0.000038 -0.000065 -0.000015 df H 2.683948 21.797356 17.474798 -0.000022 -0.000050 0.000044 df H 4.686588 27.618588 8.881456 0.000021 -0.000000 0.000031 df H 6.309599 27.193775 5.937436 0.000014 0.000046 0.000020 df H 8.059876 28.002776 8.740394 0.000028 0.000013 0.000018 df H 13.281326 16.734479 5.106517 -0.000012 -0.000009 -0.000020 df H 15.748023 17.323466 2.864966 0.000024 -0.000008 0.000002 df H 12.529807 18.024021 2.043521 -0.000024 -0.000006 -0.000007 df H 15.759368 25.825853 21.420363 0.000077 -0.000131 0.000003 df H 17.577061 23.867884 23.502339 0.000033 -0.000091 0.000026 df H 14.448594 24.825220 24.410389 0.000085 -0.000169 0.000100 df H 11.575378 27.983853 21.220281 -0.000012 -0.000087 -0.000039 df H 8.801215 28.894992 19.523181 0.000041 0.000062 -0.000040 df H 10.844220 31.280080 20.824399 0.000035 -0.000012 -0.000057 df H 20.589144 30.415139 23.262861 0.000003 -0.000008 -0.000026 df H 23.500490 28.849187 22.472241 0.000024 -0.000051 0.000003 df H 20.596966 27.135776 22.366280 0.000079 -0.000031 -0.000012 df H 22.931955 31.920979 4.110194 0.000009 -0.000012 0.000017 df H 22.045472 28.651616 4.112079 -0.000026 0.000020 0.000014 df H 25.159842 29.534737 5.070683 -0.000025 0.000018 0.000032 df H 10.994183 27.771169 4.262776 -0.000012 0.000009 -0.000005 df H 14.266923 27.037335 3.875486 0.000015 -0.000007 -0.000026 df H 13.177793 30.217130 3.372330 0.000033 -0.000002 -0.000041 df H 21.984661 24.717389 2.364725 0.000014 -0.000020 0.000017 df H 20.298345 24.581433 5.330603 -0.000031 -0.000082 0.000020 df H 19.835649 22.172168 3.008988 0.000009 -0.000031 -0.000008 df H 29.442045 30.033821 6.645774 -0.000009 0.000041 -0.000000 df H 30.781953 30.908864 9.629039 -0.000000 0.000032 -0.000018 df H 27.423097 30.495053 9.349549 -0.000007 -0.000004 0.000015 df H 26.465029 30.402477 18.152768 -0.000032 -0.000032 0.000074 df H 29.798984 31.057186 18.296824 -0.000038 -0.000009 -0.000021 df H 28.161079 30.028962 21.076672 -0.000003 -0.000035 0.000026 df H 23.630546 17.952613 24.632463 -0.000009 -0.000058 0.000064 df H 26.041937 20.312627 24.749326 -0.000064 -0.000002 0.000008 df H 26.046283 18.001505 22.243670 -0.000121 -0.000072 -0.000018 df H 32.363093 22.199525 20.275614 -0.000056 0.000051 0.000031 df H 33.294306 19.220904 21.624835 0.000010 0.000008 0.000008 df H 30.103486 20.335240 21.954080 -0.000036 0.000007 0.000032 df H 24.090258 9.740507 22.697321 -0.000123 0.000061 0.000002 df H 24.580377 13.077138 22.856046 -0.000141 -0.000087 -0.000042 df H 27.054081 10.969600 23.828604 -0.000005 -0.000038 -0.000005 df H 26.118106 6.811884 6.183361 -0.000022 0.000017 0.000022 df H 29.000647 8.239175 5.079942 -0.000026 0.000003 0.000008 df H 26.063003 9.926904 4.865291 0.000004 -0.000008 -0.000006 df H 30.886151 21.005611 5.079631 -0.000014 -0.000004 0.000012 df H 28.605317 18.561632 4.556981 0.000012 0.000002 0.000001 df H 31.906715 17.931316 4.049821 0.000001 -0.000008 0.000005 df H 24.132769 14.558431 5.768086 -0.000003 -0.000015 0.000003 df H 22.760882 16.400824 3.285689 -0.000006 -0.000007 -0.000001 df H 23.790202 13.230158 2.648440 -0.000014 0.000016 -0.000017 df H 16.134779 4.920997 8.825377 0.000014 -0.000009 0.000011 df H 17.908155 2.051530 9.233358 0.000008 -0.000018 -0.000050 df H 17.879819 3.606496 6.222147 0.000040 -0.000000 0.000001 df H 24.783049 6.438864 18.316044 -0.000013 -0.000047 -0.000028 df H 23.878456 3.169470 18.138308 0.000000 -0.000026 0.000014 df H 23.416183 4.894602 21.020866 0.000008 -0.000023 0.000012 df H 21.135266 15.285254 22.258025 0.000006 -0.000024 0.000000 df H 19.599876 13.986218 25.008832 0.000010 -0.000026 0.000036 df H 18.541731 16.936276 23.659977 -0.000002 -0.000005 -0.000036 df binding energy -20.8376336Ha -567.02110eV -13076.074kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3152063Ha Electrostatic = 5.2323433Ha Exchange-correlation = 7.3495137Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102065Ha ===================== Total DFT-D energy = -18979.0200436Ha Total Energy Binding E Time Iter Ef -18979.020044Ha -20.8376336Ha 106.1m 15 Df binding energy extrapolated to T=0K -20.8376336 Ha -567.02110 eV Evaluating last optimization step: Predicted energy change = -0.276E-04 Ha Actual energy change = -0.484E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782252 11.098031 9.182379 2 S 7.654025 11.305046 11.328644 3 Au 8.887638 11.003280 4.555149 4 S 7.599136 11.238534 2.494676 5 Au 9.643035 12.731190 6.884408 6 Au 11.608420 13.996268 8.488462 7 Au 7.355605 13.476051 5.390709 8 Au 7.639320 8.187500 6.678608 9 Au 5.559146 9.258554 8.273688 10 Au 8.203462 5.837868 5.244777 11 Au 12.366166 11.795449 7.004956 12 Au 14.205183 10.508913 8.561502 13 Au 11.791253 14.052091 5.622537 14 Au 14.550799 10.397265 5.759643 15 Au 7.128910 11.045121 6.819067 16 S 4.357726 8.026347 9.937249 17 S 16.405547 9.539815 4.504761 18 Au 12.616458 8.730509 6.985692 19 Au 11.442552 10.177682 9.330955 20 S 12.074580 11.261905 11.450585 21 Au 11.676412 10.345037 4.669393 22 S 12.608879 11.418097 2.694367 23 Au 12.442114 6.436131 8.646307 24 S 11.714298 16.148503 4.426949 25 S 11.189392 15.881804 9.924380 26 Au 10.366873 6.872096 6.868668 27 S 14.173546 5.874597 10.203184 28 Au 12.722368 6.199097 5.771909 29 S 14.699823 5.172121 4.863608 30 S 16.427397 9.904629 9.360302 31 Au 8.218679 5.699319 8.053142 32 S 6.528591 4.059696 8.657586 33 S 6.704939 4.711946 3.733476 34 S 7.072017 15.515225 4.147082 35 Au 9.263343 8.292190 9.148225 36 S 9.027223 7.096483 11.243582 37 Au 9.725971 8.304261 4.492685 38 S 10.458735 7.049047 2.525651 39 Au 7.212724 13.409510 8.220843 40 Au 5.453182 9.458975 5.438402 41 S 3.707428 8.278963 4.267875 42 S 6.593684 15.636602 8.956390 43 Au 5.445075 6.045998 9.296863 44 Au 5.227821 6.523752 3.965305 45 Au 8.886268 15.715049 9.480053 46 Au 9.392643 15.814861 4.317749 47 Au 15.277642 7.920202 9.865909 48 Au 15.507983 7.369710 4.623212 49 Au 10.731088 5.087903 3.812004 50 S 10.962593 2.977454 4.841018 51 Au 10.790185 3.273563 7.161770 52 Au 10.114523 5.216254 10.307947 53 S 10.687764 3.071566 9.497996 54 Au 13.988415 12.822304 3.997798 55 S 15.752377 14.014796 5.015438 56 Au 15.372417 13.955878 7.328976 57 Au 13.617279 12.712539 10.417156 58 S 15.396469 14.061686 9.671104 59 Au 5.618307 11.815196 3.631825 60 S 3.552542 12.465465 4.574872 61 Au 3.799230 12.368708 6.910011 62 Au 5.656248 11.840088 10.199827 63 S 3.615121 12.515247 9.242974 64 Au 9.985727 9.852518 6.924369 65 C 3.435555 9.001239 2.601709 66 C 7.409467 4.903774 2.047249 67 C 5.138427 8.437369 11.549642 68 C 6.962648 3.232557 10.241212 69 C 2.369984 11.254198 9.719921 70 C 3.407211 14.263246 4.229877 71 C 7.365477 9.517818 1.896259 72 C 8.289932 12.855416 12.074055 73 C 5.696911 15.558557 10.556971 74 C 11.363396 15.336101 11.670370 75 C 12.258974 15.926700 2.682879 76 C 6.840055 15.075147 2.376128 77 C 11.227084 12.423732 2.030993 78 C 15.491204 15.784481 4.605140 79 C 14.958505 15.799382 10.061181 80 C 13.155944 10.142962 12.428937 81 C 16.803822 10.724575 10.959441 82 C 13.488846 5.957689 11.904804 83 C 14.377309 4.544594 3.168398 84 C 16.154865 10.037017 2.753521 85 C 12.145304 7.667864 2.152031 86 C 9.441989 2.058519 4.379584 87 C 12.391224 2.656743 10.028444 88 C 10.234190 7.971440 12.305948 89 H 2.816525 8.299166 2.028491 90 H 4.379108 9.184767 2.079440 91 H 2.900244 9.948039 2.743561 92 H 6.646116 4.580372 1.327888 93 H 8.291612 4.253722 1.980240 94 H 7.705333 5.939060 1.847705 95 H 6.230752 8.385265 11.489811 96 H 4.766467 7.720868 12.293609 97 H 4.829486 9.456466 11.817774 98 H 7.696551 2.450349 10.012822 99 H 6.046224 2.783443 10.645549 100 H 7.390190 3.936911 10.962150 101 H 2.266128 11.291166 10.811720 102 H 2.671764 10.249748 9.403752 103 H 1.420284 11.534664 9.247265 104 H 2.480036 14.615127 4.699864 105 H 3.338896 14.390326 3.141956 106 H 4.265103 14.818431 4.625217 107 H 7.028175 8.855505 2.702252 108 H 8.333495 9.167183 1.516075 109 H 6.630488 9.537901 1.081385 110 H 8.339498 13.666453 11.335168 111 H 9.301380 12.630340 12.436902 112 H 7.645867 13.136940 12.917422 113 H 6.125426 14.808417 11.229289 114 H 4.657403 15.290571 10.331222 115 H 5.738514 16.552705 11.019797 116 H 10.895306 16.094998 12.310176 117 H 12.435924 15.266333 11.891798 118 H 10.899445 14.359634 11.835726 119 H 12.135068 16.891855 2.175021 120 H 11.665961 15.161782 2.176018 121 H 13.314015 15.629110 2.683290 122 H 5.817871 14.695870 2.255764 123 H 7.549730 14.307541 2.050819 124 H 6.973388 15.990216 1.784560 125 H 11.633782 13.079879 1.251358 126 H 10.741422 13.007934 2.820834 127 H 10.496574 11.733006 1.592288 128 H 15.580059 15.893213 3.516792 129 H 16.289108 16.356267 5.095468 130 H 14.511678 16.137287 4.947568 131 H 14.004690 16.088298 9.606031 132 H 15.768943 16.434755 9.682262 133 H 14.902201 15.890642 11.153295 134 H 12.504746 9.500114 13.034938 135 H 13.780800 10.748979 13.096779 136 H 13.783100 9.525986 11.770843 137 H 17.125811 11.747483 10.729393 138 H 17.618588 10.171264 11.443370 139 H 15.930079 10.760946 11.617599 140 H 12.748015 5.154454 12.010905 141 H 13.007375 6.920124 12.094899 142 H 14.316403 5.804862 12.609554 143 H 13.821106 3.604694 3.272094 144 H 15.346482 4.359984 2.688189 145 H 13.791947 5.253092 2.574601 146 H 16.344247 11.115691 2.688025 147 H 15.137282 9.822393 2.411450 148 H 16.884306 9.488844 2.143073 149 H 12.770511 7.703990 3.052340 150 H 12.044540 8.678942 1.738712 151 H 12.589233 7.001098 1.401494 152 H 8.538157 2.604080 4.670188 153 H 9.476587 1.085623 4.886083 154 H 9.461593 1.908476 3.292618 155 H 13.114625 3.407300 9.692433 156 H 12.635935 1.677211 9.598379 157 H 12.391311 2.590112 11.123763 158 H 11.184301 8.088608 11.778439 159 H 10.371808 7.401188 13.234104 160 H 9.811862 8.962292 12.520321 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.229E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.137471 Norm of Displacement of Cartesian Coordinates: 0.149509 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 241 -18979.0200436 -0.0000484 0.000413 0.042507 Step 241 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.484356E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.412693E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.425065E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609828Ha -20.4274178Ha 1.49E-02 106.2m 1 Ef -18978.602685Ha -20.4202746Ha 1.16E-02 106.2m 2 Ef -18978.610781Ha -20.4283713Ha 2.57E-03 106.2m 3 Ef -18978.610030Ha -20.4276195Ha 1.24E-03 106.2m 4 Ef -18978.609921Ha -20.4275110Ha 8.67E-04 106.3m 5 Ef -18978.609878Ha -20.4274679Ha 5.97E-04 106.3m 6 Ef -18978.609868Ha -20.4274580Ha 9.15E-05 106.3m 7 Ef -18978.609888Ha -20.4274776Ha 4.01E-05 106.3m 8 Ef -18978.609893Ha -20.4274825Ha 1.95E-05 106.3m 9 Ef -18978.609894Ha -20.4274841Ha 1.13E-05 106.4m 10 Ef -18978.609895Ha -20.4274847Ha 6.39E-06 106.4m 11 Ef -18978.609895Ha -20.4274854Ha 2.57E-06 106.4m 12 Ef -18978.609896Ha -20.4274857Ha 1.21E-06 106.4m 13 Ef -18978.609896Ha -20.4274858Ha 7.38E-07 106.4m 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: -0.11999Ha -3.265eV 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 16.595445 20.976501 17.354545 0.000149 -0.000140 -0.000171 df S 14.454907 21.363585 21.405521 0.000105 -0.000290 -0.000320 df Au 16.794501 20.795611 8.610992 -0.000262 -0.000112 -0.000113 df S 14.363012 21.237409 4.713904 -0.000025 0.000096 0.000058 df Au 18.223480 24.061435 13.012593 -0.001262 -0.000183 -0.000032 df Au 21.933810 26.456697 16.045352 -0.000125 0.002019 0.001072 df Au 13.898949 25.463846 10.187566 -0.000461 0.002368 -0.000264 df Au 14.436065 15.472389 12.622890 0.000521 -0.000451 -0.000088 df Au 10.506686 17.499450 15.637230 -0.004405 -0.002911 0.000061 df Au 15.505137 11.032781 9.914406 -0.003879 -0.002926 0.000013 df Au 23.368586 22.296606 13.242213 0.000188 0.000255 -0.001763 df Au 26.844561 19.860615 16.179474 -0.006036 0.001450 -0.000485 df Au 22.280572 26.560633 10.630409 -0.000864 -0.002844 0.000919 df Au 27.494558 19.654276 10.882099 0.005910 -0.001231 0.000786 df Au 13.471574 20.871965 12.888634 0.000264 0.001608 -0.000606 df S 8.233928 15.164588 18.774972 0.000260 0.000158 0.000181 df S 30.988635 18.028480 8.497352 0.000132 -0.000050 0.000051 df Au 23.842529 16.499370 13.199375 0.001174 0.000983 -0.000665 df Au 21.624268 19.234151 17.634407 -0.000162 0.000235 0.000054 df S 22.824667 21.282075 21.640373 0.000044 -0.000239 -0.000003 df Au 22.061064 19.558137 8.826148 -0.000263 0.000016 -0.000039 df S 23.821080 21.586936 5.092884 0.000013 0.000001 0.000336 df Au 23.521022 12.163110 16.337324 0.004146 -0.001793 0.002017 df S 22.134469 30.521155 8.365562 -0.000329 -0.000073 -0.000166 df S 21.140912 30.011348 18.765878 0.000170 0.000862 -0.000288 df Au 19.594391 12.987823 12.982745 -0.000861 -0.000011 -0.001442 df S 26.791636 11.100904 19.279686 0.000537 -0.000256 -0.000608 df Au 24.044258 11.713803 10.908719 -0.004958 0.002424 -0.000520 df S 27.782191 9.769613 9.197094 0.000021 -0.000312 -0.000175 df S 31.045409 18.720004 17.683889 -0.000026 -0.000237 -0.000071 df Au 15.535358 10.771667 15.221486 0.003958 0.002896 0.000000 df S 12.345131 7.671250 16.365606 -0.000086 -0.000056 0.000341 df S 12.672760 8.905266 7.057965 -0.000265 0.000286 0.000068 df S 13.363849 29.317174 7.834259 0.000078 -0.000026 0.000065 df Au 17.498517 15.673384 17.290967 0.000644 -0.000591 -0.000033 df S 17.068739 13.406395 21.250457 -0.000296 0.000537 0.000239 df Au 18.382403 15.694297 8.492160 -0.000400 0.000009 -0.000408 df S 19.768151 13.321228 4.776339 0.000081 0.000224 -0.000157 df Au 13.628619 25.339767 15.538907 0.000876 -0.002457 -0.000864 df Au 10.304801 17.877667 10.278088 0.003980 0.003151 0.000390 df S 7.005662 15.647221 8.064684 0.000095 -0.000296 -0.000249 df S 12.457505 29.546895 16.929231 -0.000027 0.000260 0.000349 df Au 10.294665 11.425701 17.568791 -0.000099 -0.000154 -0.000463 df Au 9.881135 12.330408 7.493087 -0.000006 0.000053 0.000053 df Au 16.787698 29.693723 17.924178 0.000202 -0.000505 -0.000432 df Au 17.747789 29.887120 8.157745 0.000234 -0.000068 -0.000030 df Au 28.875453 14.967043 18.641881 -0.000205 0.000170 0.000005 df Au 29.303426 13.924106 8.735038 0.000046 0.000187 -0.000012 df Au 20.280657 9.613551 7.205674 0.000202 -0.000306 0.000171 df S 20.714070 5.622525 9.146723 -0.000190 -0.000074 -0.000069 df Au 20.394175 6.183070 13.533356 0.000066 0.000102 0.000115 df Au 19.124224 9.856300 19.477901 -0.000037 0.000038 -0.000169 df S 20.203495 5.802486 17.947954 -0.000065 -0.000204 0.000071 df Au 26.430109 24.239097 7.553979 0.000136 -0.000072 0.000168 df S 29.764894 26.491199 9.475444 0.000039 0.000019 -0.000222 df Au 29.048484 26.380897 13.847779 -0.000088 0.000233 0.000004 df Au 25.735119 24.026738 19.685201 -0.000247 0.000289 0.000284 df S 29.093888 26.579360 18.273151 0.000247 -0.000214 -0.000160 df Au 10.618483 22.328688 6.861135 0.000254 -0.000028 -0.000225 df S 6.712805 23.560366 8.639131 0.000206 0.000168 0.000081 df Au 7.178522 23.376344 13.052685 -0.000480 -0.000304 0.000146 df Au 10.678502 22.373203 19.273638 -0.000808 -0.000374 0.000407 df S 6.825437 23.651618 17.461363 0.000740 0.000231 -0.000236 df Au 18.871543 18.620960 13.088659 0.001230 -0.001876 0.003013 df C 6.493393 17.012612 4.915149 -0.000141 0.000003 -0.000029 df C 14.006948 9.265463 3.872292 0.000067 0.000015 -0.000083 df C 9.699419 15.942624 21.825166 -0.000067 -0.000059 -0.000110 df C 13.165167 6.109593 19.358237 0.000034 -0.000161 0.000028 df C 4.471202 21.268090 18.354309 0.000101 -0.000023 -0.000092 df C 6.447018 26.959099 7.987508 0.000113 -0.000052 -0.000049 df C 13.921860 17.984295 3.585370 -0.000029 0.000019 0.000080 df C 15.657063 24.293754 22.820219 0.000367 0.000807 0.000179 df C 10.762587 29.398929 19.954860 -0.000043 0.000120 0.000065 df C 21.473014 28.972989 22.062819 -0.000139 -0.000035 0.000027 df C 23.169073 30.098611 5.072154 0.000317 -0.000068 -0.000258 df C 12.929100 28.483956 4.487793 0.000046 0.000007 0.000069 df C 21.207894 23.483144 3.838081 -0.000123 0.000097 -0.000021 df C 29.274751 29.835260 8.699816 -0.000085 -0.000055 0.000178 df C 28.263643 29.862071 19.012164 0.000039 0.000096 0.000040 df C 24.869643 19.165044 23.485487 0.000044 -0.000072 -0.000079 df C 31.756513 20.268813 20.706364 0.000034 -0.000029 -0.000117 df C 25.498748 11.252494 22.495563 -0.000206 -0.000100 -0.000154 df C 27.174800 8.575715 5.996740 0.000017 -0.000033 0.000079 df C 30.491858 18.956858 5.187980 -0.000009 0.000048 -0.000020 df C 22.955591 14.490668 4.070247 0.000090 -0.000105 0.000022 df C 17.834588 3.891409 8.282514 0.000010 0.000044 0.000032 df C 23.423896 5.016265 18.946054 -0.000143 -0.000056 -0.000029 df C 19.353628 15.063406 23.249364 -0.000024 -0.000088 -0.000030 df H 5.318222 15.689101 3.834169 0.000040 0.000011 -0.000016 df H 8.277272 17.352056 3.927037 0.000026 0.000030 0.000004 df H 5.489806 18.806009 5.183459 0.000055 0.000023 0.000008 df H 12.565978 8.653217 2.511686 0.000016 -0.000026 0.000006 df H 15.674438 8.037411 3.748347 -0.000007 0.000006 0.000012 df H 14.566487 11.221594 3.494355 -0.000028 0.000012 -0.000002 df H 11.764109 15.846178 21.718497 0.000002 0.000080 -0.000002 df H 8.993519 14.588766 23.229654 0.000026 0.000030 0.000001 df H 9.113940 17.868524 22.329737 -0.000019 0.000016 0.000008 df H 14.552654 4.631873 18.927395 -0.000021 0.000043 -0.000017 df H 11.433299 5.261648 20.122874 -0.000018 0.000065 0.000024 df H 13.972973 7.441085 20.720402 -0.000018 0.000031 0.000005 df H 4.269473 21.334495 20.417155 -0.000035 -0.000074 0.000011 df H 5.042261 19.370667 17.755233 0.000013 -0.000067 -0.000031 df H 2.678318 21.798785 17.457717 -0.000034 -0.000062 0.000021 df H 4.695626 27.628426 8.874050 0.000003 0.000036 0.000028 df H 6.319687 27.199799 5.931620 -0.000028 0.000035 0.000020 df H 8.069592 28.004066 8.737040 -0.000006 0.000012 0.000055 df H 13.282402 16.734516 5.108996 -0.000017 0.000017 -0.000024 df H 15.751666 17.320931 2.868964 0.000009 0.000004 -0.000040 df H 12.535144 18.021858 2.043507 0.000013 0.000008 -0.000044 df H 15.749474 25.827959 21.425656 -0.000109 -0.000095 0.000017 df H 17.566027 23.866652 23.510211 -0.000091 -0.000123 0.000103 df H 14.435116 24.822977 24.411410 0.000007 -0.000144 0.000079 df H 11.573725 27.982574 21.225676 -0.000009 -0.000057 -0.000031 df H 8.798281 28.891310 19.529002 0.000016 0.000057 -0.000033 df H 10.840476 31.277938 20.828949 0.000037 0.000003 -0.000031 df H 20.591362 30.405976 23.275510 0.000044 0.000031 -0.000005 df H 23.500282 28.840177 22.478915 0.000043 0.000004 0.000038 df H 20.595434 27.127859 22.373056 0.000072 -0.000012 -0.000022 df H 22.936579 31.921398 4.109802 -0.000002 -0.000004 0.000001 df H 22.049807 28.652101 4.114198 -0.000023 0.000002 0.000014 df H 25.162463 29.535388 5.076176 -0.000055 -0.000005 0.000021 df H 10.998915 27.763681 4.258888 -0.000016 0.000000 -0.000007 df H 14.273158 27.035702 3.873836 0.000020 -0.000009 -0.000046 df H 13.178834 30.213498 3.369878 0.000041 0.000000 -0.000038 df H 21.973912 24.722069 2.362452 -0.000017 -0.000014 -0.000026 df H 20.289072 24.588152 5.329194 -0.000001 -0.000064 0.000012 df H 19.829908 22.174808 3.010122 0.000084 -0.000022 -0.000050 df H 29.444185 30.040304 6.643116 0.000004 0.000050 -0.000016 df H 30.783640 30.914262 9.626291 0.000014 0.000009 -0.000058 df H 27.423956 30.504360 9.345227 -0.000029 -0.000004 -0.000023 df H 26.461164 30.407499 18.151764 -0.000027 -0.000021 0.000048 df H 29.794555 31.064417 18.297527 -0.000030 0.000006 -0.000014 df H 28.156957 30.033091 21.076021 0.000024 -0.000035 0.000016 df H 23.639864 17.950151 24.631152 -0.000015 0.000036 0.000114 df H 26.050968 20.309939 24.747740 -0.000011 0.000024 0.000028 df H 26.056008 18.002329 22.240172 -0.000024 0.000035 -0.000016 df H 32.363676 22.202424 20.272478 -0.000039 0.000042 0.000030 df H 33.297279 19.223769 21.619763 0.000003 -0.000000 0.000011 df H 30.106171 20.335124 21.951052 0.000003 -0.000026 0.000030 df H 24.101509 9.732558 22.696757 0.000053 -0.000024 0.000050 df H 24.593115 13.072456 22.859995 0.000092 0.000043 0.000029 df H 27.064615 10.962941 23.825257 0.000018 0.000029 0.000049 df H 26.124366 6.799538 6.196787 -0.000017 -0.000006 0.000025 df H 29.006907 8.224720 5.091236 -0.000017 -0.000014 0.000013 df H 26.068829 9.911218 4.870307 -0.000000 -0.000002 -0.000016 df H 30.846171 20.995060 5.053908 0.000001 -0.000030 -0.000001 df H 28.565542 18.544888 4.555798 0.000028 -0.000042 -0.000000 df H 31.864208 17.918347 4.029431 -0.000009 -0.000025 -0.000010 df H 24.136126 14.561332 5.772083 -0.000032 0.000034 0.000007 df H 22.764261 16.400679 3.287459 -0.000013 0.000013 -0.000012 df H 23.794762 13.229861 2.652968 -0.000056 0.000040 -0.000029 df H 16.130127 4.927674 8.832701 -0.000001 0.000003 -0.000002 df H 17.897085 2.054636 9.243201 -0.000007 -0.000015 -0.000022 df H 17.866512 3.603887 6.228919 0.000010 0.000002 0.000004 df H 24.790262 6.435490 18.311159 0.000007 0.000014 0.000012 df H 23.884936 3.165775 18.131655 -0.000011 -0.000001 0.000022 df H 23.426435 4.889889 21.015933 0.000016 0.000026 0.000024 df H 21.144288 15.291417 22.245160 0.000023 0.000040 -0.000015 df H 19.624109 13.986099 25.002015 0.000017 -0.000004 0.000044 df H 18.553043 16.933968 23.659004 0.000015 0.000043 -0.000049 df binding energy -20.8376726Ha -567.02216eV -13076.098kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3137693Ha Electrostatic = 5.2316708Ha Exchange-correlation = 7.3486903Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4101867Ha ===================== Total DFT-D energy = -18979.0200826Ha Total Energy Binding E Time Iter Ef -18979.020083Ha -20.8376726Ha 106.6m 15 Df binding energy extrapolated to T=0K -20.8376726 Ha -567.02216 eV Evaluating last optimization step: Predicted energy change = -0.229E-04 Ha Actual energy change = -0.390E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781931 11.100286 9.183630 2 S 7.649207 11.305122 11.327314 3 Au 8.887267 11.004564 4.556741 4 S 7.600578 11.238353 2.494491 5 Au 9.643450 12.732763 6.885968 6 Au 11.606872 14.000281 8.490835 7 Au 7.355007 13.474887 5.391028 8 Au 7.639237 8.187636 6.679746 9 Au 5.559899 9.260310 8.274866 10 Au 8.204965 5.838296 5.246478 11 Au 12.366123 11.798856 7.007477 12 Au 14.205530 10.509785 8.561809 13 Au 11.790371 14.055282 5.625370 14 Au 14.549493 10.400595 5.758559 15 Au 7.128850 11.044968 6.820372 16 S 4.357207 8.024754 9.935287 17 S 16.398479 9.540261 4.496605 18 Au 12.616923 8.731091 6.984809 19 Au 11.443070 10.178274 9.331726 20 S 12.078293 11.261989 11.451592 21 Au 11.674212 10.349721 4.670596 22 S 12.605572 11.423315 2.695038 23 Au 12.446789 6.436441 8.645340 24 S 11.713057 16.151099 4.426865 25 S 11.187289 15.881321 9.930475 26 Au 10.368905 6.872860 6.870173 27 S 14.177523 5.874345 10.202371 28 Au 12.723673 6.198678 5.772645 29 S 14.701702 5.169857 4.866893 30 S 16.428523 9.906199 9.357911 31 Au 8.220958 5.700121 8.054863 32 S 6.532762 4.059450 8.660306 33 S 6.706136 4.712464 3.734914 34 S 7.071844 15.513980 4.145711 35 Au 9.259816 8.293998 9.149986 36 S 9.032388 7.094359 11.245258 37 Au 9.727549 8.305064 4.493857 38 S 10.460855 7.049290 2.527530 39 Au 7.211954 13.409227 8.222835 40 Au 5.453066 9.460454 5.438930 41 S 3.707236 8.280153 4.267647 42 S 6.592228 15.635543 8.958563 43 Au 5.447702 6.046220 9.297004 44 Au 5.228871 6.524971 3.965171 45 Au 8.883667 15.713242 9.485067 46 Au 9.391725 15.815583 4.316893 47 Au 15.280232 7.920218 9.864859 48 Au 15.506705 7.368320 4.622383 49 Au 10.732061 5.087272 3.813078 50 S 10.961414 2.975312 4.840237 51 Au 10.792133 3.271940 7.161544 52 Au 10.120103 5.215729 10.307261 53 S 10.691229 3.070544 9.497648 54 Au 13.986211 12.826778 3.997393 55 S 15.750904 14.018539 5.014189 56 Au 15.371796 13.960169 7.327929 57 Au 13.618438 12.714402 10.416960 58 S 15.395823 14.065191 9.669735 59 Au 5.619059 11.815833 3.630756 60 S 3.552263 12.467609 4.571631 61 Au 3.798710 12.370229 6.907183 62 Au 5.650820 11.839389 10.199170 63 S 3.611865 12.515897 9.240155 64 Au 9.986390 9.853788 6.926220 65 C 3.436156 9.002687 2.600985 66 C 7.412158 4.903072 2.049129 67 C 5.132711 8.436473 11.549380 68 C 6.966707 3.233057 10.243938 69 C 2.366058 11.254589 9.712682 70 C 3.411615 14.266141 4.226807 71 C 7.367131 9.516879 1.897296 72 C 8.285361 12.855701 12.075940 73 C 5.695316 15.557243 10.559657 74 C 11.363030 15.331846 11.675141 75 C 12.260545 15.927499 2.684068 76 C 6.841785 15.073060 2.374838 77 C 11.222734 12.426745 2.031025 78 C 15.491531 15.788140 4.603745 79 C 14.956476 15.802327 10.060804 80 C 13.160448 10.141705 12.427984 81 C 16.804823 10.725794 10.957336 82 C 13.493356 5.954563 11.904140 83 C 14.380285 4.538073 3.173338 84 C 16.135596 10.031537 2.745361 85 C 12.147576 7.668131 2.153882 86 C 9.437657 2.059245 4.382918 87 C 12.395392 2.654493 10.025820 88 C 10.241499 7.971211 12.303033 89 H 2.814282 8.302315 2.028955 90 H 4.380143 9.182313 2.078098 91 H 2.905080 9.951711 2.742969 92 H 6.649629 4.579085 1.329127 93 H 8.294555 4.253215 1.983540 94 H 7.708253 5.938212 1.849133 95 H 6.225299 8.385437 11.492933 96 H 4.759165 7.720042 12.292604 97 H 4.822889 9.455616 11.816388 98 H 7.700933 2.451082 10.015946 99 H 6.050241 2.784344 10.648567 100 H 7.394179 3.937653 10.964764 101 H 2.259308 11.289729 10.804293 102 H 2.668250 10.250516 9.395664 103 H 1.417305 11.535420 9.238226 104 H 2.484818 14.620333 4.695945 105 H 3.344234 14.393514 3.138878 106 H 4.270244 14.819114 4.623443 107 H 7.028744 8.855525 2.703564 108 H 8.335422 9.165842 1.518190 109 H 6.633313 9.536756 1.081378 110 H 8.334263 13.667568 11.337969 111 H 9.295541 12.629688 12.441068 112 H 7.638734 13.135754 12.917962 113 H 6.124552 14.807740 11.232144 114 H 4.655850 15.288623 10.334303 115 H 5.736533 16.551572 11.022205 116 H 10.896480 16.090149 12.316869 117 H 12.435814 15.261565 11.895330 118 H 10.898635 14.355445 11.839311 119 H 12.137515 16.892076 2.174814 120 H 11.668255 15.162039 2.177140 121 H 13.315402 15.629454 2.686197 122 H 5.820375 14.691907 2.253706 123 H 7.553030 14.306678 2.049946 124 H 6.973939 15.988295 1.783263 125 H 11.628094 13.082356 1.250156 126 H 10.736515 13.011490 2.820088 127 H 10.493536 11.734403 1.592888 128 H 15.581192 15.896644 3.515385 129 H 16.290001 16.359123 5.094014 130 H 14.512132 16.142212 4.945281 131 H 14.002645 16.090956 9.605500 132 H 15.766600 16.438582 9.682634 133 H 14.900020 15.892828 11.152950 134 H 12.509677 9.498811 13.034244 135 H 13.785578 10.747557 13.095940 136 H 13.788246 9.526422 11.768992 137 H 17.126120 11.749017 10.727733 138 H 17.620161 10.172781 11.440686 139 H 15.931500 10.760884 11.615996 140 H 12.753969 5.150248 12.010607 141 H 13.014116 6.917646 12.096989 142 H 14.321977 5.801338 12.607783 143 H 13.824419 3.598160 3.279198 144 H 15.349794 4.352335 2.694166 145 H 13.795030 5.244791 2.577255 146 H 16.323091 11.110107 2.674413 147 H 15.116234 9.813532 2.410825 148 H 16.861813 9.481981 2.132283 149 H 12.772288 7.705525 3.054455 150 H 12.046328 8.678866 1.739648 151 H 12.591646 7.000941 1.403890 152 H 8.535695 2.607613 4.674064 153 H 9.470730 1.087267 4.891292 154 H 9.454551 1.907095 3.296202 155 H 13.118442 3.405515 9.689848 156 H 12.639364 1.675256 9.594859 157 H 12.396736 2.587618 11.121153 158 H 11.189075 8.091869 11.771632 159 H 10.384631 7.401125 13.230496 160 H 9.817847 8.961070 12.519806 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.209E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.109775 Norm of Displacement of Cartesian Coordinates: 0.129583 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 242 -18979.0200826 -0.0000390 0.000337 0.034656 Step 242 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.390236E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.336852E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.346564E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609910Ha -20.4274998Ha 1.49E-02 106.6m 1 Ef -18978.602759Ha -20.4203492Ha 1.16E-02 106.6m 2 Ef -18978.610855Ha -20.4284451Ha 2.57E-03 106.7m 3 Ef -18978.610104Ha -20.4276942Ha 1.24E-03 106.7m 4 Ef -18978.609996Ha -20.4275863Ha 8.66E-04 106.7m 5 Ef -18978.609954Ha -20.4275435Ha 5.97E-04 106.7m 6 Ef -18978.609944Ha -20.4275340Ha 9.14E-05 106.7m 7 Ef -18978.609964Ha -20.4275537Ha 3.98E-05 106.8m 8 Ef -18978.609968Ha -20.4275583Ha 1.92E-05 106.8m 9 Ef -18978.609970Ha -20.4275598Ha 1.11E-05 106.8m 10 Ef -18978.609971Ha -20.4275605Ha 6.50E-06 106.8m 11 Ef -18978.609971Ha -20.4275613Ha 2.55E-06 106.8m 12 Ef -18978.609972Ha -20.4275617Ha 1.15E-06 106.9m 13 Ef -18978.609972Ha -20.4275619Ha 7.00E-07 106.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16875Ha -4.592eV Energy of Lowest Unoccupied Molecular Orbital: -0.12000Ha -3.265eV 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 16.594779 20.979693 17.357375 -0.000036 -0.000014 -0.000156 df S 14.444886 21.364496 21.402501 -0.000088 -0.000314 -0.000446 df Au 16.795598 20.798767 8.614559 -0.000190 -0.000058 -0.000061 df S 14.366104 21.237306 4.714839 0.000050 0.000136 -0.000027 df Au 18.225599 24.064237 13.016277 -0.001145 -0.000194 -0.000066 df Au 21.933969 26.463080 16.049886 -0.000122 0.002217 0.001186 df Au 13.899381 25.462298 10.190745 -0.000453 0.002254 -0.000239 df Au 14.436192 15.473145 12.624992 0.000445 -0.000447 -0.000035 df Au 10.509169 17.503447 15.639455 -0.004283 -0.002834 -0.000032 df Au 15.506788 11.033822 9.916764 -0.003886 -0.002937 -0.000014 df Au 23.369793 22.301466 13.247514 0.000158 0.000303 -0.001665 df Au 26.845954 19.861317 16.180179 -0.006027 0.001468 -0.000333 df Au 22.280985 26.565536 10.635136 -0.000865 -0.002898 0.000994 df Au 27.493173 19.657690 10.880224 0.005973 -0.001204 0.000667 df Au 13.472665 20.872014 12.891069 0.000212 0.001479 -0.000605 df S 8.233054 15.164041 18.772685 0.000347 0.000028 0.000282 df S 30.977820 18.027689 8.484147 0.000180 -0.000121 0.000098 df Au 23.843212 16.499604 13.198105 0.001122 0.000862 -0.000673 df Au 21.626354 19.233872 17.636159 0.000014 0.000196 0.000027 df S 22.832169 21.280857 21.642105 0.000099 -0.000102 0.000042 df Au 22.058577 19.564852 8.827695 -0.000413 -0.000002 -0.000078 df S 23.815799 21.594723 5.092389 0.000045 0.000106 0.000301 df Au 23.528249 12.162886 16.335726 0.004195 -0.001799 0.001930 df S 22.131629 30.525077 8.365774 -0.000236 -0.000023 -0.000356 df S 21.139642 30.011058 18.774583 0.000346 0.000724 -0.000318 df Au 19.597436 12.988226 12.985661 -0.000802 -0.000095 -0.001460 df S 26.798675 11.101131 19.277961 0.000541 -0.000132 -0.000541 df Au 24.046135 11.711936 10.910472 -0.004958 0.002434 -0.000457 df S 27.784750 9.765692 9.202412 0.000036 -0.000281 -0.000214 df S 31.048788 18.722989 17.680160 0.000040 -0.000120 -0.000131 df Au 15.538735 10.773990 15.224914 0.003924 0.002891 0.000037 df S 12.351160 7.673180 16.369919 0.000025 -0.000084 0.000432 df S 12.676163 8.903852 7.059625 -0.000156 0.000111 0.000034 df S 13.361725 29.315328 7.834562 0.000097 0.000027 -0.000014 df Au 17.492829 15.675682 17.293952 0.000457 -0.000541 -0.000068 df S 17.075271 13.401634 21.253203 -0.000269 0.000427 0.000383 df Au 18.385959 15.696105 8.495516 -0.000331 -0.000028 -0.000467 df S 19.769517 13.321865 4.780152 0.000011 0.000145 -0.000108 df Au 13.628244 25.339612 15.544800 0.000823 -0.002395 -0.000651 df Au 10.305651 17.880216 10.278685 0.004003 0.003179 0.000407 df S 7.007134 15.649489 8.063888 -0.000088 -0.000178 -0.000138 df S 12.455564 29.545122 16.935246 0.000084 0.000207 0.000179 df Au 10.298342 11.428480 17.569529 -0.000139 0.000021 -0.000439 df Au 9.884402 12.331275 7.492461 0.000046 0.000034 -0.000007 df Au 16.784948 29.692968 17.931233 -0.000026 -0.000521 -0.000454 df Au 17.744662 29.888265 8.157618 0.000100 -0.000082 -0.000062 df Au 28.881289 14.966591 18.637489 -0.000265 -0.000024 -0.000011 df Au 29.301435 13.920714 8.733948 0.000057 0.000161 -0.000043 df Au 20.281409 9.613265 7.206681 0.000178 -0.000193 0.000121 df S 20.712963 5.619731 9.144128 -0.000092 -0.000070 -0.000107 df Au 20.399022 6.180744 13.531546 0.000020 0.000079 0.000152 df Au 19.134163 9.856007 19.476723 0.000017 0.000034 -0.000165 df S 20.211760 5.802550 17.946113 -0.000152 -0.000115 0.000083 df Au 26.426369 24.244549 7.552731 0.000105 -0.000101 0.000122 df S 29.762002 26.494520 9.474752 -0.000011 0.000061 -0.000214 df Au 29.047068 26.386024 13.847230 -0.000066 0.000269 0.000075 df Au 25.738057 24.028830 19.685474 -0.000226 0.000325 0.000255 df S 29.092637 26.584972 18.271816 0.000177 -0.000248 -0.000199 df Au 10.619315 22.329761 6.860031 0.000215 0.000019 -0.000127 df S 6.711054 23.564031 8.631751 0.000047 0.000093 0.000055 df Au 7.179910 23.377835 13.045380 -0.000353 -0.000364 0.000162 df Au 10.669201 22.371238 19.268266 -0.000798 -0.000452 0.000359 df S 6.818479 23.653688 17.453849 0.000586 0.000209 -0.000158 df Au 18.873290 18.623048 13.092353 0.001302 -0.001837 0.003003 df C 6.497182 17.013653 4.912695 -0.000232 0.000060 -0.000146 df C 14.012106 9.261856 3.874615 0.000032 -0.000004 -0.000061 df C 9.690308 15.941417 21.826174 -0.000194 -0.000088 -0.000197 df C 13.169954 6.113430 19.362973 -0.000039 -0.000163 -0.000106 df C 4.462265 21.270411 18.338782 0.000203 0.000087 -0.000060 df C 6.451967 26.964260 7.981919 0.000201 0.000055 -0.000083 df C 13.926825 17.983030 3.587396 -0.000029 -0.000115 0.000084 df C 15.646655 24.294420 22.820681 0.000818 0.000779 0.000224 df C 10.763839 29.394815 19.963509 -0.000031 0.000037 0.000131 df C 21.473801 28.967991 22.069727 -0.000100 -0.000141 0.000002 df C 23.167510 30.101779 5.073878 0.000261 -0.000010 -0.000095 df C 12.928577 28.481427 4.488207 0.000027 0.000015 0.000080 df C 21.201411 23.489521 3.839419 -0.000125 -0.000012 0.000041 df C 29.275130 29.838245 8.697115 -0.000050 -0.000093 0.000205 df C 28.259609 29.867412 19.008345 -0.000028 0.000035 0.000049 df C 24.878092 19.159295 23.481681 -0.000088 -0.000326 -0.000086 df C 31.758928 20.269749 20.704178 -0.000054 0.000044 -0.000051 df C 25.507101 11.250992 22.494197 -0.000534 -0.000232 -0.000293 df C 27.179196 8.567098 6.003748 0.000019 0.000016 0.000123 df C 30.462353 18.947509 5.175157 -0.000072 0.000134 -0.000019 df C 22.957726 14.490098 4.074010 0.000123 -0.000148 0.000008 df C 17.828034 3.892883 8.287807 0.000005 0.000002 0.000032 df C 23.432739 5.012819 18.941591 -0.000037 -0.000201 -0.000071 df C 19.360681 15.060607 23.248938 -0.000067 -0.000225 -0.000056 df H 5.317211 15.692357 3.834490 0.000045 0.000013 0.000017 df H 8.281818 17.345842 3.923472 0.000038 0.000001 0.000004 df H 5.500297 18.810780 5.179696 0.000122 0.000021 0.000010 df H 12.572154 8.648738 2.513260 0.000014 -0.000027 -0.000009 df H 15.680039 8.034181 3.752570 0.000014 0.000023 0.000018 df H 14.572129 11.217662 3.495633 -0.000008 0.000008 -0.000006 df H 11.755308 15.844463 21.725133 0.000009 0.000087 0.000007 df H 8.980182 14.587680 23.228660 0.000034 0.000009 0.000001 df H 9.105124 17.867774 22.329375 0.000023 0.000034 -0.000001 df H 14.558200 4.635905 18.933833 0.000002 0.000060 -0.000004 df H 11.437858 5.265827 20.127394 -0.000020 0.000092 0.000021 df H 13.977127 7.445364 20.725192 0.000000 0.000028 0.000021 df H 4.255225 21.334063 20.401162 -0.000024 -0.000078 -0.000000 df H 5.033770 19.373508 17.738551 -0.000010 -0.000052 -0.000048 df H 2.671775 21.802405 17.438060 -0.000022 -0.000063 -0.000021 df H 4.701065 27.636375 8.867437 -0.000006 0.000057 0.000025 df H 6.326371 27.206063 5.926084 -0.000045 0.000019 0.000020 df H 8.075663 28.005575 8.733773 -0.000030 0.000006 0.000073 df H 13.286118 16.734117 5.111131 -0.000015 0.000037 -0.000022 df H 15.757440 17.320041 2.872856 -0.000007 0.000018 -0.000061 df H 12.542014 18.020184 2.043883 0.000044 0.000027 -0.000064 df H 15.739976 25.829588 21.427098 -0.000254 -0.000023 0.000041 df H 17.553487 23.867085 23.515510 -0.000169 -0.000105 0.000123 df H 14.419787 24.824011 24.408192 -0.000078 -0.000074 0.000035 df H 11.579273 27.980788 21.233912 -0.000010 -0.000008 -0.000022 df H 8.799591 28.883876 19.540943 -0.000016 0.000044 -0.000014 df H 10.839952 31.274143 20.837265 0.000043 0.000017 0.000010 df H 20.594743 30.400707 23.284777 0.000061 0.000054 0.000010 df H 23.501347 28.833869 22.483855 0.000043 0.000064 0.000046 df H 20.594374 27.123605 22.378785 0.000037 0.000015 -0.000025 df H 22.934866 31.923931 4.110250 0.000003 0.000003 -0.000013 df H 22.049717 28.654222 4.115715 -0.000006 -0.000017 0.000006 df H 25.161092 29.538996 5.078265 -0.000049 -0.000031 -0.000001 df H 10.999863 27.757501 4.258694 -0.000005 -0.000001 -0.000012 df H 14.275471 27.035735 3.874341 0.000021 -0.000008 -0.000043 df H 13.175256 30.211685 3.370807 0.000041 0.000001 -0.000021 df H 21.965271 24.727848 2.362037 -0.000036 0.000004 -0.000042 df H 20.283737 24.595828 5.330301 0.000021 -0.000025 0.000003 df H 19.823153 22.180620 3.013009 0.000113 -0.000007 -0.000072 df H 29.446340 30.041716 6.640384 -0.000000 0.000045 -0.000018 df H 30.784272 30.916504 9.623950 0.000010 -0.000006 -0.000062 df H 27.424348 30.509575 9.340391 -0.000045 0.000002 -0.000040 df H 26.457943 30.411803 18.145632 -0.000012 -0.000004 0.000016 df H 29.790836 31.070015 18.294563 -0.000012 0.000021 -0.000010 df H 28.151302 30.040219 21.071934 0.000048 -0.000016 0.000003 df H 23.648498 17.943374 24.625992 -0.000016 0.000107 0.000106 df H 26.060733 20.301866 24.745060 0.000051 0.000030 0.000021 df H 26.064971 17.999930 22.233783 0.000070 0.000103 -0.000008 df H 32.365828 22.203651 20.271492 -0.000017 0.000012 0.000013 df H 33.300184 19.224490 21.616558 0.000004 -0.000005 0.000006 df H 30.108878 20.333992 21.949087 0.000042 -0.000059 0.000019 df H 24.111607 9.729880 22.696429 0.000188 -0.000087 0.000070 df H 24.604948 13.072210 22.861734 0.000259 0.000148 0.000090 df H 27.074523 10.961045 23.822217 0.000026 0.000077 0.000075 df H 26.129216 6.790785 6.205653 -0.000010 -0.000028 0.000018 df H 29.011907 8.214857 5.099773 -0.000002 -0.000035 0.000015 df H 26.073552 9.900713 4.874712 -0.000002 0.000003 -0.000015 df H 30.814415 20.985454 5.033171 0.000016 -0.000044 -0.000011 df H 28.533199 18.531159 4.554490 0.000030 -0.000074 0.000003 df H 31.829552 17.906711 4.012549 -0.000009 -0.000035 -0.000013 df H 24.137614 14.561561 5.776253 -0.000040 0.000055 0.000007 df H 22.766955 16.399834 3.290217 -0.000006 0.000024 -0.000012 df H 23.796902 13.228264 2.657701 -0.000064 0.000042 -0.000028 df H 16.126793 4.933627 8.839616 -0.000020 0.000011 -0.000012 df H 17.888614 2.057812 9.251891 -0.000022 -0.000006 0.000010 df H 17.854325 3.601745 6.234641 -0.000034 0.000005 0.000003 df H 24.799501 6.432199 18.307659 0.000014 0.000052 0.000042 df H 23.891612 3.162695 18.125434 -0.000031 0.000016 0.000028 df H 23.435717 4.885300 21.011416 0.000000 0.000055 0.000025 df H 21.148548 15.295143 22.241204 0.000027 0.000078 -0.000021 df H 19.637504 13.981710 24.999566 0.000003 0.000024 0.000028 df H 18.557073 16.928890 23.663585 0.000025 0.000071 -0.000041 df binding energy -20.8377068Ha -567.02309eV -13076.120kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3109883Ha Electrostatic = 5.2292979Ha Exchange-correlation = 7.3482062Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4101449Ha ===================== Total DFT-D energy = -18979.0201168Ha Total Energy Binding E Time Iter Ef -18979.020117Ha -20.8377068Ha 107.0m 15 Df binding energy extrapolated to T=0K -20.8377068 Ha -567.02309 eV Evaluating last optimization step: Predicted energy change = -0.209E-04 Ha Actual energy change = -0.342E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781579 11.101976 9.185127 2 S 7.643904 11.305604 11.325716 3 Au 8.887848 11.006233 4.558628 4 S 7.602215 11.238298 2.494985 5 Au 9.644572 12.734246 6.887917 6 Au 11.606956 14.003659 8.493234 7 Au 7.355236 13.474068 5.392710 8 Au 7.639304 8.188036 6.680858 9 Au 5.561213 9.262425 8.276043 10 Au 8.205839 5.838847 5.247725 11 Au 12.366762 11.801428 7.010283 12 Au 14.206267 10.510156 8.562182 13 Au 11.790590 14.057877 5.627871 14 Au 14.548761 10.402401 5.757567 15 Au 7.129427 11.044994 6.821660 16 S 4.356745 8.024465 9.934077 17 S 16.392757 9.539842 4.489617 18 Au 12.617284 8.731214 6.984136 19 Au 11.444174 10.178127 9.332654 20 S 12.082264 11.261345 11.452509 21 Au 11.672896 10.353274 4.671415 22 S 12.602778 11.427435 2.694776 23 Au 12.450613 6.436322 8.644494 24 S 11.711554 16.153175 4.426977 25 S 11.186617 15.881168 9.935082 26 Au 10.370516 6.873073 6.871716 27 S 14.181248 5.874466 10.201458 28 Au 12.724667 6.197690 5.773573 29 S 14.703057 5.167782 4.869707 30 S 16.430311 9.907779 9.355938 31 Au 8.222744 5.701350 8.056678 32 S 6.535952 4.060472 8.662588 33 S 6.707937 4.711716 3.735792 34 S 7.070720 15.513003 4.145872 35 Au 9.256807 8.295214 9.151565 36 S 9.035844 7.091839 11.246711 37 Au 9.729431 8.306021 4.495633 38 S 10.461578 7.049627 2.529548 39 Au 7.211756 13.409145 8.225954 40 Au 5.453516 9.461803 5.439246 41 S 3.708015 8.281353 4.267226 42 S 6.591201 15.634605 8.961746 43 Au 5.449648 6.047691 9.297394 44 Au 5.230600 6.525430 3.964840 45 Au 8.882212 15.712842 9.488800 46 Au 9.390071 15.816188 4.316825 47 Au 15.283320 7.919979 9.862535 48 Au 15.505651 7.366525 4.621806 49 Au 10.732459 5.087121 3.813611 50 S 10.960828 2.973834 4.838864 51 Au 10.794698 3.270709 7.160586 52 Au 10.125363 5.215575 10.306638 53 S 10.695603 3.070577 9.496674 54 Au 13.984232 12.829663 3.996733 55 S 15.749373 14.020296 5.013823 56 Au 15.371046 13.962883 7.327639 57 Au 13.619993 12.715509 10.417104 58 S 15.395160 14.068161 9.669029 59 Au 5.619500 11.816401 3.630172 60 S 3.551337 12.469548 4.567726 61 Au 3.799445 12.371017 6.903318 62 Au 5.645898 11.838349 10.196327 63 S 3.608184 12.516993 9.236179 64 Au 9.987315 9.854893 6.928175 65 C 3.438160 9.003238 2.599686 66 C 7.414887 4.901163 2.050358 67 C 5.127890 8.435835 11.549914 68 C 6.969239 3.235088 10.246444 69 C 2.361329 11.255817 9.704465 70 C 3.414234 14.268872 4.223850 71 C 7.369758 9.516210 1.898368 72 C 8.279853 12.856053 12.076184 73 C 5.695978 15.555066 10.564234 74 C 11.363446 15.329201 11.678796 75 C 12.259718 15.929175 2.684981 76 C 6.841508 15.071722 2.375057 77 C 11.219303 12.430119 2.031733 78 C 15.491732 15.789719 4.602315 79 C 14.954341 15.805154 10.058783 80 C 13.164919 10.138662 12.425970 81 C 16.806101 10.726289 10.956179 82 C 13.497776 5.953769 11.903417 83 C 14.382611 4.533513 3.177046 84 C 16.119983 10.026590 2.738575 85 C 12.148705 7.667829 2.155873 86 C 9.434189 2.060025 4.385719 87 C 12.400072 2.652670 10.023458 88 C 10.245231 7.969730 12.302808 89 H 2.813747 8.304038 2.029124 90 H 4.382550 9.179024 2.076212 91 H 2.910632 9.954236 2.740977 92 H 6.652897 4.576715 1.329960 93 H 8.297519 4.251505 1.985775 94 H 7.711239 5.936131 1.849809 95 H 6.220641 8.384528 11.496445 96 H 4.752108 7.719468 12.292078 97 H 4.818224 9.455219 11.816197 98 H 7.703867 2.453215 10.019353 99 H 6.052654 2.786556 10.650958 100 H 7.396377 3.939917 10.967299 101 H 2.251768 11.289500 10.795830 102 H 2.663756 10.252019 9.386837 103 H 1.413842 11.537336 9.227824 104 H 2.487697 14.624540 4.692445 105 H 3.347771 14.396828 3.135949 106 H 4.273457 14.819912 4.621714 107 H 7.030711 8.855314 2.704694 108 H 8.338478 9.165371 1.520250 109 H 6.636948 9.535871 1.081576 110 H 8.329236 13.668429 11.338732 111 H 9.288905 12.629917 12.443872 112 H 7.630622 13.136301 12.916259 113 H 6.127487 14.806795 11.236502 114 H 4.656543 15.284689 10.340622 115 H 5.736255 16.549564 11.026606 116 H 10.898269 16.087361 12.321773 117 H 12.436377 15.258226 11.897943 118 H 10.898074 14.353194 11.842343 119 H 12.136608 16.893417 2.175051 120 H 11.668208 15.163161 2.177943 121 H 13.314676 15.631363 2.687302 122 H 5.820877 14.688637 2.253604 123 H 7.554254 14.306695 2.050213 124 H 6.972045 15.987335 1.783754 125 H 11.623521 13.085414 1.249936 126 H 10.733692 13.015552 2.820674 127 H 10.489961 11.737479 1.594416 128 H 15.582332 15.897392 3.513940 129 H 16.290335 16.360309 5.092775 130 H 14.512340 16.144972 4.942722 131 H 14.000941 16.093233 9.602255 132 H 15.764631 16.441544 9.681066 133 H 14.897028 15.896599 11.150787 134 H 12.514246 9.495225 13.031514 135 H 13.790746 10.743285 13.094522 136 H 13.792989 9.525153 11.765611 137 H 17.127259 11.749666 10.727211 138 H 17.621699 10.173162 11.438990 139 H 15.932932 10.760285 11.614957 140 H 12.759313 5.148831 12.010433 141 H 13.020378 6.917516 12.097909 142 H 14.327220 5.800335 12.606174 143 H 13.826986 3.593529 3.283890 144 H 15.352440 4.347115 2.698684 145 H 13.797529 5.239232 2.579586 146 H 16.306286 11.105024 2.663439 147 H 15.099119 9.806267 2.410132 148 H 16.843473 9.475823 2.123350 149 H 12.773075 7.705646 3.056661 150 H 12.047754 8.678418 1.741108 151 H 12.592778 7.000096 1.406395 152 H 8.533931 2.610763 4.677723 153 H 9.466247 1.088947 4.895890 154 H 9.448102 1.905962 3.299230 155 H 13.123331 3.403773 9.687996 156 H 12.642897 1.673626 9.591567 157 H 12.401647 2.585189 11.118763 158 H 11.191330 8.093841 11.769538 159 H 10.391720 7.398802 13.229201 160 H 9.819980 8.958383 12.522230 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.201E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.091791 Norm of Displacement of Cartesian Coordinates: 0.115227 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 243 -18979.0201168 -0.0000342 0.000382 0.025454 Step 243 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.341802E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.381948E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.254540E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609979Ha -20.4275689Ha 1.49E-02 107.1m 1 Ef -18978.602836Ha -20.4204258Ha 1.16E-02 107.1m 2 Ef -18978.610930Ha -20.4285197Ha 2.57E-03 107.1m 3 Ef -18978.610181Ha -20.4277709Ha 1.24E-03 107.1m 4 Ef -18978.610073Ha -20.4276633Ha 8.65E-04 107.1m 5 Ef -18978.610031Ha -20.4276209Ha 5.97E-04 107.2m 6 Ef -18978.610022Ha -20.4276117Ha 9.13E-05 107.2m 7 Ef -18978.610042Ha -20.4276315Ha 3.96E-05 107.2m 8 Ef -18978.610046Ha -20.4276360Ha 1.89E-05 107.2m 9 Ef -18978.610047Ha -20.4276374Ha 1.10E-05 107.2m 10 Ef -18978.610048Ha -20.4276381Ha 6.56E-06 107.3m 11 Ef -18978.610049Ha -20.4276391Ha 2.52E-06 107.3m 12 Ef -18978.610050Ha -20.4276396Ha 1.09E-06 107.3m 13 Ef -18978.610050Ha -20.4276397Ha 6.68E-07 107.3m 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: -0.12001Ha -3.266eV 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 16.594726 20.982543 17.359833 -0.000222 0.000117 -0.000114 df S 14.436140 21.364149 21.399370 -0.000149 -0.000108 -0.000458 df Au 16.798016 20.802156 8.618312 -0.000126 -0.000006 0.000010 df S 14.369029 21.236467 4.716708 0.000116 0.000121 -0.000130 df Au 18.229029 24.066869 13.019978 -0.001055 -0.000204 -0.000111 df Au 21.936892 26.468123 16.053915 -0.000087 0.002390 0.001307 df Au 13.900969 25.461470 10.195984 -0.000410 0.002137 -0.000131 df Au 14.436397 15.474000 12.626808 0.000363 -0.000425 0.000017 df Au 10.512227 17.507987 15.641319 -0.004149 -0.002753 -0.000140 df Au 15.507424 11.034592 9.918701 -0.003912 -0.002958 -0.000064 df Au 23.372103 22.304797 13.252873 0.000179 0.000311 -0.001503 df Au 26.847828 19.860821 16.180522 -0.006049 0.001497 -0.000252 df Au 22.283404 26.569351 10.638933 -0.000849 -0.002887 0.001026 df Au 27.492452 19.658592 10.879022 0.006029 -0.001198 0.000604 df Au 13.474900 20.872207 12.892797 0.000202 0.001359 -0.000635 df S 8.231479 15.165445 18.770644 0.000385 -0.000113 0.000317 df S 30.968863 18.025787 8.473023 0.000184 -0.000147 0.000102 df Au 23.843482 16.498818 13.197038 0.001054 0.000773 -0.000678 df Au 21.628476 19.232379 17.637857 0.000161 0.000155 -0.000003 df S 22.838678 21.278770 21.643224 0.000145 0.000006 0.000061 df Au 22.057862 19.569580 8.828530 -0.000562 -0.000060 -0.000131 df S 23.812011 21.600326 5.090419 0.000101 0.000196 0.000227 df Au 23.534063 12.161794 16.334405 0.004218 -0.001816 0.001847 df S 22.129279 30.527904 8.366210 -0.000067 0.000006 -0.000560 df S 21.140155 30.011309 18.780390 0.000522 0.000575 -0.000313 df Au 19.599660 12.987413 12.988648 -0.000779 -0.000175 -0.001443 df S 26.805309 11.102029 19.276290 0.000527 -0.000057 -0.000503 df Au 24.047291 11.708774 10.912379 -0.004923 0.002420 -0.000412 df S 27.786247 9.761957 9.206750 0.000043 -0.000185 -0.000186 df S 31.053252 18.725647 17.676380 0.000091 -0.000031 -0.000159 df Au 15.541055 10.776846 15.228593 0.003923 0.002900 0.000103 df S 12.355446 7.676711 16.373787 0.000140 -0.000098 0.000451 df S 12.680127 8.900233 7.060977 -0.000003 -0.000065 -0.000027 df S 13.359000 29.314499 7.837914 0.000108 0.000075 -0.000077 df Au 17.488243 15.677194 17.296046 0.000286 -0.000522 -0.000151 df S 17.079855 13.396668 21.254804 -0.000228 0.000306 0.000487 df Au 18.390193 15.697928 8.499723 -0.000229 -0.000043 -0.000511 df S 19.769141 13.322443 4.784212 -0.000077 0.000014 -0.000013 df Au 13.628760 25.339798 15.551516 0.000731 -0.002314 -0.000429 df Au 10.307328 17.882239 10.278636 0.003996 0.003164 0.000383 df S 7.010386 15.650878 8.062778 -0.000258 -0.000017 -0.000048 df S 12.454338 29.543933 16.941279 0.000139 0.000145 0.000089 df Au 10.299842 11.432343 17.570513 -0.000187 0.000180 -0.000368 df Au 9.888394 12.330184 7.492157 0.000089 0.000013 -0.000064 df Au 16.784015 29.694688 17.935230 -0.000191 -0.000490 -0.000510 df Au 17.741448 29.889241 8.159318 -0.000032 -0.000106 -0.000108 df Au 28.887834 14.966055 18.631496 -0.000308 -0.000191 -0.000057 df Au 29.299595 13.916748 8.733279 0.000048 0.000079 -0.000059 df Au 20.280868 9.613076 7.206671 0.000157 -0.000035 0.000031 df S 20.711588 5.617148 9.140094 -0.000002 -0.000035 -0.000114 df Au 20.404277 6.178389 13.528004 -0.000038 0.000044 0.000149 df Au 19.143080 9.855809 19.475169 0.000030 0.000031 -0.000153 df S 20.221584 5.803884 17.942763 -0.000173 -0.000017 0.000078 df Au 26.423565 24.247215 7.551288 0.000040 -0.000108 0.000058 df S 29.759458 26.494517 9.475890 -0.000037 0.000042 -0.000149 df Au 29.045418 26.388052 13.848245 -0.000061 0.000306 0.000138 df Au 25.741087 24.029462 19.686360 -0.000180 0.000343 0.000226 df S 29.091504 26.589076 18.272077 0.000085 -0.000288 -0.000218 df Au 10.619788 22.330583 6.859657 0.000117 0.000029 0.000005 df S 6.709129 23.567655 8.624345 -0.000082 0.000083 0.000018 df Au 7.183605 23.379515 13.037520 -0.000168 -0.000424 0.000129 df Au 10.662530 22.368727 19.260996 -0.000636 -0.000524 0.000285 df S 6.812981 23.657079 17.445770 0.000357 0.000237 -0.000097 df Au 18.875467 18.624679 13.095900 0.001365 -0.001819 0.003016 df C 6.503110 17.012669 4.909770 -0.000206 0.000108 -0.000201 df C 14.016442 9.256345 3.876289 -0.000009 -0.000029 -0.000017 df C 9.682388 15.940333 21.827635 -0.000243 -0.000068 -0.000218 df C 13.172998 6.120096 19.368122 -0.000106 -0.000070 -0.000192 df C 4.453513 21.275250 18.323953 0.000216 0.000137 -0.000009 df C 6.453408 26.968958 7.976736 0.000179 0.000147 -0.000071 df C 13.932110 17.981170 3.590496 -0.000018 -0.000196 0.000037 df C 15.635822 24.292558 22.819816 0.000894 0.000445 0.000210 df C 10.766580 29.390518 19.972071 -0.000028 -0.000042 0.000138 df C 21.474068 28.964944 22.074272 -0.000014 -0.000178 -0.000015 df C 23.162553 30.106300 5.074629 0.000092 0.000049 0.000096 df C 12.925716 28.480618 4.491586 -0.000002 0.000021 0.000055 df C 21.197173 23.496493 3.841989 -0.000062 -0.000116 0.000070 df C 29.274960 29.837964 8.695439 -0.000013 -0.000097 0.000135 df C 28.255238 29.871640 19.003499 -0.000084 -0.000041 0.000035 df C 24.885518 19.153561 23.477849 -0.000166 -0.000405 -0.000040 df C 31.762734 20.269865 20.702167 -0.000108 0.000104 0.000032 df C 25.514993 11.254247 22.492841 -0.000595 -0.000246 -0.000296 df C 27.182022 8.561994 6.008278 0.000010 0.000056 0.000126 df C 30.440580 18.939222 5.164412 -0.000103 0.000148 -0.000026 df C 22.958620 14.488243 4.078471 0.000091 -0.000125 0.000006 df C 17.821928 3.893889 8.290667 -0.000013 -0.000035 0.000019 df C 23.442796 5.011362 18.936795 0.000084 -0.000246 -0.000063 df C 19.363516 15.056338 23.251459 -0.000058 -0.000264 -0.000067 df H 5.318824 15.692912 3.834487 0.000021 0.000018 0.000041 df H 8.288178 17.338305 3.919216 0.000033 -0.000039 -0.000006 df H 5.511258 18.812831 5.174580 0.000141 0.000017 0.000004 df H 12.576768 8.642498 2.514932 0.000009 -0.000023 -0.000017 df H 15.684737 8.029034 3.755078 0.000032 0.000037 0.000018 df H 14.576657 11.211873 3.496094 0.000006 0.000004 -0.000011 df H 11.747491 15.840271 21.731335 0.000012 0.000067 0.000010 df H 8.966679 14.586935 23.227637 0.000033 -0.000016 0.000002 df H 9.099224 17.867473 22.330102 0.000047 0.000039 -0.000006 df H 14.562418 4.642827 18.941482 0.000017 0.000047 0.000011 df H 11.440981 5.271870 20.132022 -0.000015 0.000081 0.000012 df H 13.978777 7.453090 20.730144 0.000018 0.000016 0.000026 df H 4.241986 21.337351 20.385847 0.000001 -0.000073 -0.000021 df H 5.024670 19.378436 17.723276 -0.000024 -0.000029 -0.000057 df H 2.665702 21.809427 17.419195 0.000004 -0.000054 -0.000060 df H 4.702718 27.641899 8.861958 -0.000001 0.000052 0.000022 df H 6.329149 27.211947 5.920981 -0.000029 0.000004 0.000020 df H 8.077835 28.007977 8.730041 -0.000028 -0.000003 0.000065 df H 13.290864 16.732866 5.114494 -0.000010 0.000042 -0.000019 df H 15.763613 17.318804 2.877843 -0.000015 0.000026 -0.000052 df H 12.548555 18.017388 2.045931 0.000057 0.000041 -0.000061 df H 15.732623 25.828509 21.427043 -0.000296 0.000051 0.000060 df H 17.541258 23.866035 23.518826 -0.000169 -0.000056 0.000081 df H 14.405049 24.824324 24.403698 -0.000132 0.000008 -0.000016 df H 11.587357 27.979515 21.242150 -0.000008 0.000039 -0.000015 df H 8.802769 28.874826 19.553004 -0.000035 0.000029 0.000006 df H 10.839615 31.270254 20.845334 0.000052 0.000024 0.000044 df H 20.596907 30.397745 23.290664 0.000048 0.000051 0.000015 df H 23.501530 28.828416 22.487410 0.000024 0.000102 0.000027 df H 20.591837 27.121730 22.382290 -0.000009 0.000037 -0.000019 df H 22.928050 31.928382 4.111303 0.000021 0.000006 -0.000019 df H 22.046022 28.657903 4.116256 0.000017 -0.000027 -0.000008 df H 25.156813 29.545205 5.076804 -0.000012 -0.000049 -0.000022 df H 10.998394 27.753095 4.262322 0.000013 0.000004 -0.000015 df H 14.275188 27.037543 3.877261 0.000018 -0.000004 -0.000022 df H 13.168709 30.211783 3.374922 0.000033 0.000001 -0.000000 df H 21.959472 24.734530 2.363504 -0.000035 0.000025 -0.000028 df H 20.282628 24.604101 5.333925 0.000026 0.000017 -0.000004 df H 19.815948 22.189330 3.017731 0.000086 0.000008 -0.000062 df H 29.448028 30.039469 6.638729 -0.000016 0.000031 -0.000005 df H 30.783335 30.916420 9.623296 -0.000012 -0.000004 -0.000030 df H 27.423883 30.510662 9.336570 -0.000050 0.000011 -0.000033 df H 26.454915 30.414479 18.137100 0.000006 0.000013 -0.000010 df H 29.787306 31.073819 18.290569 0.000007 0.000030 -0.000009 df H 28.143885 30.048005 21.066618 0.000054 0.000014 -0.000006 df H 23.656034 17.935226 24.619252 -0.000011 0.000128 0.000048 df H 26.068636 20.293496 24.743156 0.000092 0.000017 -0.000007 df H 26.072983 17.997244 22.227665 0.000121 0.000112 0.000003 df H 32.370407 22.203675 20.270485 0.000002 -0.000021 -0.000009 df H 33.303866 19.223763 21.613802 0.000013 -0.000004 -0.000004 df H 30.112572 20.333246 21.946790 0.000061 -0.000077 0.000006 df H 24.119463 9.733350 22.695950 0.000224 -0.000103 0.000057 df H 24.614329 13.076252 22.860407 0.000295 0.000181 0.000114 df H 27.082943 10.964109 23.820175 0.000020 0.000085 0.000067 df H 26.132314 6.785476 6.209996 -0.000002 -0.000036 0.000003 df H 29.015183 8.209604 5.105146 0.000012 -0.000050 0.000011 df H 26.076631 9.895143 4.878472 -0.000001 0.000003 -0.000007 df H 30.791763 20.976898 5.016963 0.000026 -0.000044 -0.000012 df H 28.509324 18.520785 4.551565 0.000022 -0.000080 0.000004 df H 31.804098 17.896454 3.999282 -0.000002 -0.000033 -0.000003 df H 24.137965 14.558950 5.781158 -0.000026 0.000042 0.000004 df H 22.769823 16.397959 3.294152 0.000007 0.000020 -0.000004 df H 23.797732 13.225062 2.663269 -0.000036 0.000020 -0.000014 df H 16.123497 4.938357 8.844203 -0.000036 0.000016 -0.000015 df H 17.881012 2.060235 9.257535 -0.000038 0.000005 0.000039 df H 17.843284 3.599860 6.237860 -0.000070 0.000007 0.000002 df H 24.810142 6.430644 18.304008 0.000005 0.000056 0.000050 df H 23.899711 3.161594 18.118834 -0.000051 0.000017 0.000026 df H 23.445213 4.881985 21.006488 -0.000029 0.000051 0.000017 df H 21.150044 15.296798 22.242895 0.000016 0.000073 -0.000016 df H 19.643658 13.974164 24.999447 -0.000025 0.000044 0.000004 df H 18.556494 16.921954 23.671523 0.000024 0.000069 -0.000019 df binding energy -20.8377382Ha -567.02395eV -13076.139kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3096258Ha Electrostatic = 5.2279542Ha Exchange-correlation = 7.3481096Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4100985Ha ===================== Total DFT-D energy = -18979.0201483Ha Total Energy Binding E Time Iter Ef -18979.020148Ha -20.8377382Ha 107.4m 15 Df binding energy extrapolated to T=0K -20.8377382 Ha -567.02395 eV Evaluating last optimization step: Predicted energy change = -0.201E-04 Ha Actual energy change = -0.315E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781551 11.103484 9.186428 2 S 7.639276 11.305421 11.324059 3 Au 8.889127 11.008027 4.560614 4 S 7.603763 11.237854 2.495974 5 Au 9.646387 12.735639 6.889876 6 Au 11.608504 14.006327 8.495366 7 Au 7.356076 13.473630 5.395482 8 Au 7.639412 8.188488 6.681819 9 Au 5.562831 9.264828 8.277029 10 Au 8.206175 5.839254 5.248751 11 Au 12.367984 11.803190 7.013119 12 Au 14.207259 10.509894 8.562363 13 Au 11.791870 14.059895 5.629881 14 Au 14.548379 10.402879 5.756930 15 Au 7.130610 11.045096 6.822574 16 S 4.355911 8.025208 9.932997 17 S 16.388017 9.538836 4.483731 18 Au 12.617427 8.730799 6.983572 19 Au 11.445297 10.177337 9.333552 20 S 12.085708 11.260240 11.453101 21 Au 11.672518 10.355776 4.671857 22 S 12.600774 11.430401 2.693734 23 Au 12.453690 6.435744 8.643795 24 S 11.710310 16.154671 4.427208 25 S 11.186888 15.881301 9.938154 26 Au 10.371693 6.872643 6.873296 27 S 14.184758 5.874941 10.200573 28 Au 12.725279 6.196016 5.774582 29 S 14.703849 5.165805 4.872002 30 S 16.432673 9.909185 9.353937 31 Au 8.223972 5.702861 8.058624 32 S 6.538220 4.062341 8.664635 33 S 6.710034 4.709800 3.736508 34 S 7.069278 15.512565 4.147645 35 Au 9.254379 8.296014 9.152673 36 S 9.038270 7.089212 11.247558 37 Au 9.731671 8.306986 4.497859 38 S 10.461379 7.049933 2.531696 39 Au 7.212029 13.409244 8.229508 40 Au 5.454403 9.462874 5.439220 41 S 3.709736 8.282088 4.266638 42 S 6.590552 15.633976 8.964939 43 Au 5.450441 6.049736 9.297915 44 Au 5.232713 6.524853 3.964679 45 Au 8.881718 15.713752 9.490915 46 Au 9.388370 15.816705 4.317725 47 Au 15.286783 7.919695 9.859363 48 Au 15.504678 7.364426 4.621452 49 Au 10.732173 5.087021 3.813606 50 S 10.960100 2.972467 4.836730 51 Au 10.797479 3.269463 7.158712 52 Au 10.130082 5.215469 10.305816 53 S 10.700801 3.071283 9.494901 54 Au 13.982748 12.831074 3.995970 55 S 15.748027 14.020294 5.014425 56 Au 15.370173 13.963956 7.328176 57 Au 13.621597 12.715844 10.417573 58 S 15.394561 14.070333 9.669167 59 Au 5.619750 11.816836 3.629974 60 S 3.550318 12.471466 4.563807 61 Au 3.801400 12.371907 6.899159 62 Au 5.642368 11.837020 10.192480 63 S 3.605274 12.518787 9.231904 64 Au 9.988467 9.855756 6.930052 65 C 3.441298 9.002717 2.598138 66 C 7.417181 4.898247 2.051244 67 C 5.123699 8.435261 11.550687 68 C 6.970850 3.238615 10.249169 69 C 2.356698 11.258377 9.696618 70 C 3.414997 14.271358 4.221107 71 C 7.372555 9.515225 1.900009 72 C 8.274121 12.855068 12.075727 73 C 5.697429 15.552792 10.568765 74 C 11.363588 15.327588 11.681202 75 C 12.257095 15.931568 2.685378 76 C 6.839995 15.071294 2.376845 77 C 11.217061 12.433809 2.033093 78 C 15.491642 15.789571 4.601428 79 C 14.952028 15.807391 10.056219 80 C 13.168849 10.135628 12.423943 81 C 16.808115 10.726351 10.955115 82 C 13.501953 5.955491 11.902699 83 C 14.384106 4.530812 3.179444 84 C 16.108461 10.022205 2.732889 85 C 12.149178 7.666848 2.158234 86 C 9.430958 2.060557 4.387232 87 C 12.405393 2.651898 10.020920 88 C 10.246731 7.967471 12.304142 89 H 2.814601 8.304331 2.029123 90 H 4.385915 9.175036 2.073960 91 H 2.916432 9.955322 2.738270 92 H 6.655339 4.573413 1.330845 93 H 8.300005 4.248782 1.987102 94 H 7.713635 5.933068 1.850053 95 H 6.216504 8.382310 11.499727 96 H 4.744962 7.719074 12.291536 97 H 4.815102 9.455059 11.816581 98 H 7.706100 2.456878 10.023401 99 H 6.054306 2.789753 10.653407 100 H 7.397250 3.944005 10.969920 101 H 2.244762 11.291240 10.787726 102 H 2.658941 10.254627 9.378754 103 H 1.410629 11.541052 9.217841 104 H 2.488571 14.627463 4.689546 105 H 3.349241 14.399942 3.133248 106 H 4.274606 14.821183 4.619739 107 H 7.033222 8.854652 2.706474 108 H 8.341745 9.164717 1.522889 109 H 6.640409 9.534391 1.082660 110 H 8.325346 13.667858 11.338703 111 H 9.282434 12.629362 12.445627 112 H 7.622824 13.136467 12.913881 113 H 6.131765 14.806122 11.240862 114 H 4.658225 15.279900 10.347004 115 H 5.736077 16.547506 11.030876 116 H 10.899414 16.085794 12.324889 117 H 12.436474 15.255341 11.899825 118 H 10.896731 14.352201 11.844198 119 H 12.133002 16.895772 2.175608 120 H 11.666253 15.165109 2.178229 121 H 13.312412 15.634649 2.686529 122 H 5.820100 14.686305 2.255524 123 H 7.554104 14.307652 2.051758 124 H 6.968581 15.987387 1.785932 125 H 11.620452 13.088950 1.250713 126 H 10.733105 13.019930 2.822591 127 H 10.486148 11.742088 1.596914 128 H 15.583225 15.896203 3.513064 129 H 16.289839 16.360265 5.092429 130 H 14.512094 16.145547 4.940700 131 H 13.999338 16.094649 9.597740 132 H 15.762764 16.443557 9.678952 133 H 14.893103 15.900720 11.147974 134 H 12.518234 9.490913 13.027947 135 H 13.794928 10.738856 13.093514 136 H 13.797228 9.523732 11.762374 137 H 17.129682 11.749679 10.726679 138 H 17.623647 10.172777 11.437531 139 H 15.934887 10.759890 11.613741 140 H 12.763470 5.150667 12.010180 141 H 13.025342 6.919655 12.097206 142 H 14.331676 5.801957 12.605094 143 H 13.828625 3.590719 3.286188 144 H 15.354174 4.344335 2.701527 145 H 13.799159 5.236284 2.581576 146 H 16.294299 11.100496 2.654863 147 H 15.086485 9.800778 2.408584 148 H 16.830004 9.470395 2.116329 149 H 12.773261 7.704264 3.059257 150 H 12.049272 8.677426 1.743190 151 H 12.593217 6.998401 1.409341 152 H 8.532187 2.613266 4.680151 153 H 9.462224 1.090229 4.898877 154 H 9.442259 1.904964 3.300933 155 H 13.128962 3.402950 9.686064 156 H 12.647182 1.673043 9.588074 157 H 12.406673 2.583435 11.116155 158 H 11.192121 8.094717 11.770433 159 H 10.394976 7.394809 13.229137 160 H 9.819674 8.954713 12.526430 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.186E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.087047 Norm of Displacement of Cartesian Coordinates: 0.101003 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 244 -18979.0201483 -0.0000315 0.000324 0.018028 Step 244 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.314666E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.324071E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.180280E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610029Ha -20.4276192Ha 1.49E-02 107.5m 1 Ef -18978.602891Ha -20.4204806Ha 1.16E-02 107.5m 2 Ef -18978.610981Ha -20.4285710Ha 2.57E-03 107.5m 3 Ef -18978.610236Ha -20.4278261Ha 1.24E-03 107.6m 4 Ef -18978.610129Ha -20.4277185Ha 8.63E-04 107.6m 5 Ef -18978.610087Ha -20.4276766Ha 5.97E-04 107.6m 6 Ef -18978.610078Ha -20.4276676Ha 9.12E-05 107.6m 7 Ef -18978.610097Ha -20.4276874Ha 3.95E-05 107.6m 8 Ef -18978.610102Ha -20.4276918Ha 1.88E-05 107.7m 9 Ef -18978.610103Ha -20.4276932Ha 1.09E-05 107.7m 10 Ef -18978.610104Ha -20.4276939Ha 6.56E-06 107.7m 11 Ef -18978.610105Ha -20.4276949Ha 2.50E-06 107.7m 12 Ef -18978.610105Ha -20.4276954Ha 1.07E-06 107.7m 13 Ef -18978.610106Ha -20.4276955Ha 6.58E-07 107.8m 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: -0.12002Ha -3.266eV 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 16.595513 20.985057 17.361796 -0.000331 0.000195 -0.000036 df S 14.430188 21.361108 21.397009 -0.000045 0.000237 -0.000376 df Au 16.800409 20.805155 8.621682 -0.000103 0.000040 0.000083 df S 14.371177 21.234573 4.718800 0.000161 0.000054 -0.000220 df Au 18.232812 24.069304 13.022756 -0.000978 -0.000202 -0.000168 df Au 21.940987 26.472271 16.056307 -0.000032 0.002510 0.001390 df Au 13.902853 25.461552 10.201713 -0.000359 0.002039 0.000015 df Au 14.436355 15.474951 12.628289 0.000282 -0.000396 0.000058 df Au 10.514917 17.512527 15.642737 -0.004027 -0.002676 -0.000236 df Au 15.507474 11.035035 9.920847 -0.003956 -0.002982 -0.000109 df Au 23.374704 22.307092 13.257379 0.000243 0.000277 -0.001324 df Au 26.849568 19.859647 16.179857 -0.006078 0.001527 -0.000273 df Au 22.286596 26.572443 10.641267 -0.000831 -0.002808 0.001023 df Au 27.491615 19.658162 10.878593 0.006055 -0.001208 0.000632 df Au 13.477558 20.872553 12.893759 0.000228 0.001258 -0.000699 df S 8.228876 15.167334 18.768092 0.000349 -0.000232 0.000274 df S 30.960435 18.023539 8.463479 0.000134 -0.000115 0.000065 df Au 23.843146 16.497443 13.195796 0.000978 0.000729 -0.000683 df Au 21.629585 19.230262 17.638817 0.000193 0.000119 -0.000038 df S 22.842299 21.276820 21.643127 0.000169 0.000034 0.000049 df Au 22.058365 19.572903 8.828633 -0.000672 -0.000133 -0.000184 df S 23.809598 21.604253 5.087559 0.000172 0.000250 0.000134 df Au 23.538891 12.160748 16.333562 0.004216 -0.001833 0.001777 df S 22.128665 30.529686 8.366078 0.000103 -0.000003 -0.000717 df S 21.140936 30.012133 18.783546 0.000653 0.000457 -0.000294 df Au 19.601100 12.986067 12.991875 -0.000791 -0.000235 -0.001399 df S 26.811213 11.103522 19.275394 0.000486 -0.000056 -0.000502 df Au 24.047526 11.704466 10.914423 -0.004857 0.002384 -0.000395 df S 27.786702 9.758254 9.210692 0.000039 -0.000060 -0.000099 df S 31.057783 18.727953 17.672289 0.000124 0.000022 -0.000172 df Au 15.542406 10.779834 15.232355 0.003953 0.002920 0.000159 df S 12.358505 7.680270 16.377000 0.000232 -0.000090 0.000379 df S 12.683597 8.895709 7.063181 0.000133 -0.000187 -0.000093 df S 13.357253 29.315127 7.843056 0.000102 0.000123 -0.000104 df Au 17.484464 15.678368 17.297033 0.000152 -0.000495 -0.000251 df S 17.086135 13.392135 21.255070 -0.000166 0.000188 0.000514 df Au 18.394724 15.699522 8.504306 -0.000119 -0.000041 -0.000535 df S 19.768737 13.322642 4.788696 -0.000147 -0.000123 0.000092 df Au 13.629210 25.340628 15.557260 0.000614 -0.002207 -0.000262 df Au 10.309076 17.883752 10.278181 0.003959 0.003117 0.000327 df S 7.014584 15.651066 8.061807 -0.000354 0.000124 -0.000020 df S 12.453279 29.543885 16.945615 0.000114 0.000094 0.000106 df Au 10.299126 11.435388 17.571276 -0.000236 0.000287 -0.000275 df Au 9.892000 12.327542 7.493162 0.000112 -0.000007 -0.000094 df Au 16.783887 29.697978 17.936563 -0.000249 -0.000435 -0.000575 df Au 17.739778 29.890141 8.162186 -0.000119 -0.000134 -0.000145 df Au 28.894114 14.966236 18.625969 -0.000325 -0.000285 -0.000094 df Au 29.297202 13.912649 8.732835 0.000032 -0.000033 -0.000058 df Au 20.279593 9.612071 7.206278 0.000141 0.000113 -0.000064 df S 20.708959 5.613462 9.134755 0.000043 0.000003 -0.000093 df Au 20.409603 6.174546 13.522923 -0.000077 0.000011 0.000116 df Au 19.152543 9.855268 19.472588 0.000020 0.000027 -0.000131 df S 20.232783 5.805099 17.938085 -0.000126 0.000057 0.000062 df Au 26.421822 24.248120 7.549905 -0.000033 -0.000098 -0.000002 df S 29.757532 26.492743 9.478274 -0.000037 -0.000032 -0.000054 df Au 29.043618 26.387870 13.850325 -0.000070 0.000325 0.000164 df Au 25.743076 24.029121 19.687243 -0.000130 0.000345 0.000216 df S 29.090516 26.591507 18.273747 0.000009 -0.000319 -0.000213 df Au 10.620174 22.331299 6.859632 0.000003 0.000005 0.000117 df S 6.708210 23.571537 8.618467 -0.000146 0.000135 -0.000032 df Au 7.188179 23.382848 13.031061 0.000001 -0.000454 0.000060 df Au 10.658995 22.365717 19.254943 -0.000416 -0.000585 0.000250 df S 6.810234 23.661579 17.439349 0.000155 0.000323 -0.000069 df Au 18.877563 18.625962 13.098810 0.001426 -0.001828 0.003073 df C 6.509723 17.010148 4.907414 -0.000082 0.000125 -0.000175 df C 14.018911 9.250503 3.878360 -0.000038 -0.000050 0.000033 df C 9.675411 15.938743 21.828639 -0.000191 -0.000012 -0.000164 df C 13.175769 6.127615 19.373325 -0.000138 0.000072 -0.000197 df C 4.446749 21.281788 18.312608 0.000151 0.000107 0.000026 df C 6.452765 26.973137 7.972324 0.000071 0.000186 -0.000017 df C 13.935892 17.978276 3.595173 -0.000001 -0.000184 -0.000033 df C 15.626246 24.286698 22.819764 0.000564 -0.000042 0.000138 df C 10.767586 29.387854 19.977225 -0.000032 -0.000080 0.000093 df C 21.472296 28.962475 22.076358 0.000072 -0.000130 -0.000022 df C 23.157269 30.110663 5.073844 -0.000091 0.000082 0.000233 df C 12.923149 28.481288 4.496681 -0.000022 0.000024 0.000009 df C 21.194536 23.503289 3.845043 0.000032 -0.000169 0.000057 df C 29.274123 29.836215 8.695469 0.000009 -0.000063 0.000007 df C 28.250836 29.874069 19.000571 -0.000106 -0.000095 0.000004 df C 24.890350 19.151475 23.475955 -0.000151 -0.000285 0.000032 df C 31.767407 20.270389 20.699203 -0.000108 0.000114 0.000092 df C 25.521291 11.261002 22.491932 -0.000373 -0.000136 -0.000174 df C 27.183293 8.558507 6.011587 -0.000003 0.000066 0.000089 df C 30.424891 18.932266 5.155092 -0.000091 0.000085 -0.000035 df C 22.959650 14.485507 4.083714 0.000023 -0.000048 0.000010 df C 17.815320 3.893994 8.289993 -0.000048 -0.000053 -0.000001 df C 23.454177 5.011328 18.930812 0.000166 -0.000174 -0.000014 df C 19.367771 15.052863 23.253238 -0.000010 -0.000184 -0.000057 df H 5.322013 15.691447 3.834509 -0.000025 0.000025 0.000050 df H 8.294821 17.330915 3.915433 0.000014 -0.000076 -0.000025 df H 5.520855 18.812351 5.169987 0.000112 0.000018 -0.000002 df H 12.578752 8.636147 2.517759 0.000004 -0.000017 -0.000013 df H 15.687362 8.023393 3.756849 0.000040 0.000042 0.000014 df H 14.578936 11.205862 3.497013 0.000007 0.000002 -0.000014 df H 11.740437 15.834008 21.736077 0.000008 0.000029 0.000008 df H 8.953443 14.586013 23.226062 0.000022 -0.000031 0.000004 df H 9.095071 17.866787 22.330732 0.000042 0.000030 -0.000008 df H 14.566806 4.650978 18.949225 0.000016 0.000010 0.000022 df H 11.444397 5.277648 20.136817 -0.000007 0.000037 0.000002 df H 13.979482 7.462411 20.734714 0.000028 0.000000 0.000020 df H 4.232101 21.343494 20.374120 0.000022 -0.000061 -0.000039 df H 5.017020 19.384714 17.712103 -0.000023 -0.000008 -0.000054 df H 2.661265 21.818559 17.404866 0.000025 -0.000038 -0.000074 df H 4.702057 27.645418 8.857758 0.000015 0.000024 0.000018 df H 6.329265 27.216916 5.916615 0.000011 -0.000001 0.000019 df H 8.077525 28.011528 8.725859 -0.000002 -0.000009 0.000036 df H 13.294615 16.731048 5.120104 -0.000004 0.000031 -0.000015 df H 15.768026 17.315824 2.884347 -0.000011 0.000024 -0.000019 df H 12.552701 18.012728 2.050333 0.000047 0.000044 -0.000038 df H 15.728606 25.823525 21.428056 -0.000212 0.000088 0.000064 df H 17.531164 23.861174 23.521515 -0.000090 0.000001 0.000002 df H 14.393456 24.820749 24.401268 -0.000125 0.000063 -0.000043 df H 11.592568 27.979878 21.247817 -0.000003 0.000061 -0.000012 df H 8.804808 28.867143 19.559597 -0.000031 0.000020 0.000013 df H 10.836382 31.268154 20.849559 0.000055 0.000020 0.000054 df H 20.596477 30.395250 23.293721 0.000012 0.000023 0.000008 df H 23.499303 28.821933 22.489639 -0.000002 0.000097 -0.000006 df H 20.586619 27.120584 22.382671 -0.000044 0.000043 -0.000008 df H 22.920374 31.933108 4.111862 0.000040 0.000003 -0.000016 df H 22.041220 28.661976 4.115412 0.000036 -0.000023 -0.000020 df H 25.152287 29.551480 5.072717 0.000035 -0.000053 -0.000034 df H 10.996968 27.750690 4.268123 0.000028 0.000010 -0.000015 df H 14.274689 27.040377 3.881916 0.000014 -0.000001 0.000004 df H 13.162676 30.213131 3.380454 0.000019 -0.000001 0.000015 df H 21.955618 24.741150 2.365832 -0.000015 0.000036 0.000006 df H 20.284039 24.611808 5.338898 0.000013 0.000041 -0.000006 df H 19.808970 22.198858 3.023492 0.000018 0.000015 -0.000026 df H 29.448860 30.036241 6.638856 -0.000033 0.000016 0.000013 df H 30.781018 30.915511 9.624846 -0.000042 0.000016 0.000021 df H 27.422503 30.509079 9.334934 -0.000044 0.000020 -0.000007 df H 26.451907 30.415345 18.130401 0.000017 0.000021 -0.000018 df H 29.783798 31.076084 18.289207 0.000018 0.000029 -0.000007 df H 28.135575 30.053262 21.063255 0.000035 0.000040 -0.000005 df H 23.661377 17.929688 24.613980 -0.000004 0.000087 -0.000028 df H 26.071804 20.290407 24.743488 0.000087 -0.000005 -0.000038 df H 26.079203 17.997357 22.225026 0.000105 0.000064 0.000008 df H 32.376471 22.203804 20.267879 0.000010 -0.000039 -0.000024 df H 33.307914 19.223272 21.610686 0.000025 0.000003 -0.000013 df H 30.116862 20.334529 21.943274 0.000052 -0.000071 -0.000002 df H 24.123737 9.741798 22.695183 0.000150 -0.000067 0.000022 df H 24.619817 13.083136 22.856474 0.000187 0.000128 0.000089 df H 27.088385 10.970611 23.819967 0.000004 0.000047 0.000033 df H 26.133824 6.781767 6.212302 0.000001 -0.000028 -0.000011 df H 29.016744 8.206849 5.108727 0.000018 -0.000048 0.000006 df H 26.077892 9.891825 4.882066 0.000005 -0.000003 0.000002 df H 30.776303 20.969690 5.004227 0.000026 -0.000028 -0.000006 df H 28.492205 18.513797 4.546670 0.000016 -0.000053 0.000003 df H 31.786070 17.887803 3.988821 0.000010 -0.000020 0.000010 df H 24.138556 14.554654 5.786831 0.000000 0.000002 -0.000002 df H 22.773371 16.395243 3.298986 0.000019 0.000003 0.000004 df H 23.798689 13.220798 2.669710 0.000008 -0.000016 0.000008 df H 16.119287 4.941534 8.845079 -0.000041 0.000018 -0.000012 df H 17.872718 2.061042 9.258249 -0.000052 0.000017 0.000052 df H 17.833440 3.598475 6.237378 -0.000080 0.000006 0.000002 df H 24.821769 6.430342 18.298388 -0.000018 0.000019 0.000032 df H 23.909704 3.161846 18.111299 -0.000063 0.000002 0.000015 df H 23.456426 4.879929 21.000346 -0.000059 0.000013 0.000006 df H 21.153071 15.298724 22.244092 0.000003 0.000030 -0.000000 df H 19.651040 13.966927 24.998360 -0.000041 0.000046 -0.000012 df H 18.556837 16.915448 23.678762 0.000014 0.000041 0.000006 df binding energy -20.8377677Ha -567.02475eV -13076.158kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3124240Ha Electrostatic = 5.2305027Ha Exchange-correlation = 7.3483035Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4100722Ha ===================== Total DFT-D energy = -18979.0201778Ha Total Energy Binding E Time Iter Ef -18979.020178Ha -20.8377677Ha 107.9m 15 Df binding energy extrapolated to T=0K -20.8377677 Ha -567.02475 eV Evaluating last optimization step: Predicted energy change = -0.186E-04 Ha Actual energy change = -0.295E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781967 11.104814 9.187467 2 S 7.636127 11.303812 11.322810 3 Au 8.890393 11.009614 4.562398 4 S 7.604899 11.236852 2.497081 5 Au 9.648389 12.736927 6.891346 6 Au 11.610670 14.008522 8.496632 7 Au 7.357073 13.473673 5.398514 8 Au 7.639390 8.188991 6.682603 9 Au 5.564254 9.267230 8.277780 10 Au 8.206202 5.839489 5.249886 11 Au 12.369360 11.804405 7.015503 12 Au 14.208180 10.509273 8.562012 13 Au 11.793559 14.061531 5.631116 14 Au 14.547936 10.402651 5.756703 15 Au 7.132017 11.045279 6.823083 16 S 4.354534 8.026208 9.931646 17 S 16.383557 9.537646 4.478680 18 Au 12.617249 8.730071 6.982915 19 Au 11.445883 10.176216 9.334060 20 S 12.087624 11.259209 11.453050 21 Au 11.672784 10.357534 4.671911 22 S 12.599497 11.432478 2.692220 23 Au 12.456245 6.435191 8.643349 24 S 11.709985 16.155614 4.427138 25 S 11.187302 15.881737 9.939824 26 Au 10.372455 6.871930 6.875004 27 S 14.187883 5.875731 10.200099 28 Au 12.725403 6.193736 5.775664 29 S 14.704089 5.163846 4.874088 30 S 16.435071 9.910406 9.351772 31 Au 8.224687 5.704443 8.060615 32 S 6.539839 4.064224 8.666335 33 S 6.711870 4.707407 3.737675 34 S 7.068354 15.512897 4.150367 35 Au 9.252380 8.296635 9.153196 36 S 9.041593 7.086812 11.247699 37 Au 9.734069 8.307829 4.500285 38 S 10.461165 7.050039 2.534069 39 Au 7.212267 13.409683 8.232547 40 Au 5.455328 9.463674 5.438979 41 S 3.711958 8.282187 4.266125 42 S 6.589992 15.633950 8.967233 43 Au 5.450063 6.051347 9.298319 44 Au 5.234621 6.523454 3.965210 45 Au 8.881651 15.715493 9.491621 46 Au 9.387486 15.817181 4.319243 47 Au 15.290106 7.919791 9.856438 48 Au 15.503412 7.362257 4.621217 49 Au 10.731498 5.086489 3.813398 50 S 10.958709 2.970516 4.833904 51 Au 10.800297 3.267429 7.156023 52 Au 10.135089 5.215183 10.304450 53 S 10.706727 3.071926 9.492426 54 Au 13.981826 12.831552 3.995238 55 S 15.747008 14.019356 5.015687 56 Au 15.369221 13.963859 7.329276 57 Au 13.622649 12.715663 10.418041 58 S 15.394038 14.071620 9.670051 59 Au 5.619954 11.817214 3.629961 60 S 3.549832 12.473520 4.560696 61 Au 3.803820 12.373670 6.895741 62 Au 5.640497 11.835428 10.189277 63 S 3.603821 12.521168 9.228506 64 Au 9.989576 9.856435 6.931592 65 C 3.444797 9.001383 2.596892 66 C 7.418488 4.895155 2.052340 67 C 5.120007 8.434419 11.551218 68 C 6.972317 3.242594 10.251922 69 C 2.353118 11.261837 9.690615 70 C 3.414656 14.273569 4.218772 71 C 7.374556 9.513694 1.902483 72 C 8.269053 12.851967 12.075699 73 C 5.697961 15.551383 10.571492 74 C 11.362650 15.326282 11.682305 75 C 12.254299 15.933877 2.684963 76 C 6.838636 15.071649 2.379541 77 C 11.215665 12.437405 2.034709 78 C 15.491199 15.788645 4.601444 79 C 14.949699 15.808676 10.054669 80 C 13.171406 10.134524 12.422941 81 C 16.810588 10.726628 10.953546 82 C 13.505286 5.959066 11.902218 83 C 14.384779 4.528967 3.181195 84 C 16.100159 10.018524 2.727957 85 C 12.149724 7.665400 2.161009 86 C 9.427461 2.060613 4.386875 87 C 12.411416 2.651881 10.017754 88 C 10.248983 7.965632 12.305084 89 H 2.816288 8.303556 2.029135 90 H 4.389430 9.171125 2.071958 91 H 2.921511 9.955067 2.735839 92 H 6.656389 4.570052 1.332341 93 H 8.301394 4.245797 1.988039 94 H 7.714841 5.929887 1.850540 95 H 6.212772 8.378996 11.502237 96 H 4.737958 7.718586 12.290703 97 H 4.812904 9.454697 11.816914 98 H 7.708422 2.461192 10.027498 99 H 6.056114 2.792811 10.655944 100 H 7.397623 3.948938 10.972338 101 H 2.239532 11.294491 10.781520 102 H 2.654893 10.257949 9.372841 103 H 1.408281 11.545884 9.210259 104 H 2.488221 14.629325 4.687324 105 H 3.349303 14.402572 3.130938 106 H 4.274442 14.823062 4.617526 107 H 7.035208 8.853689 2.709442 108 H 8.344080 9.163139 1.526331 109 H 6.642604 9.531925 1.084990 110 H 8.323220 13.665221 11.339239 111 H 9.277093 12.626789 12.447049 112 H 7.616689 13.134575 12.912595 113 H 6.134523 14.806314 11.243861 114 H 4.659304 15.275834 10.350493 115 H 5.734366 16.546394 11.033111 116 H 10.899186 16.084473 12.326506 117 H 12.435296 15.251910 11.901005 118 H 10.893969 14.351595 11.844400 119 H 12.128940 16.898273 2.175904 120 H 11.663711 15.167265 2.177782 121 H 13.310017 15.637970 2.684366 122 H 5.819345 14.685032 2.258593 123 H 7.553840 14.309151 2.054221 124 H 6.965388 15.988100 1.788859 125 H 11.618413 13.092453 1.251944 126 H 10.733851 13.024008 2.825223 127 H 10.482455 11.747130 1.599963 128 H 15.583666 15.894494 3.513131 129 H 16.288613 16.359784 5.093249 130 H 14.511364 16.144710 4.939835 131 H 13.997746 16.095107 9.594195 132 H 15.760907 16.444755 9.678232 133 H 14.888705 15.903501 11.146195 134 H 12.521061 9.487982 13.025157 135 H 13.796605 10.737221 13.093690 136 H 13.800520 9.523791 11.760977 137 H 17.132891 11.749747 10.725300 138 H 17.625789 10.172517 11.435882 139 H 15.937157 10.760569 11.611881 140 H 12.765732 5.155138 12.009773 141 H 13.028246 6.923298 12.095125 142 H 14.334556 5.805397 12.604984 143 H 13.829424 3.588757 3.287409 144 H 15.355000 4.342878 2.703422 145 H 13.799826 5.234529 2.583478 146 H 16.286118 11.096682 2.648123 147 H 15.077426 9.797079 2.405994 148 H 16.820464 9.465818 2.110793 149 H 12.773574 7.701991 3.062259 150 H 12.051149 8.675989 1.745748 151 H 12.593724 6.996145 1.412750 152 H 8.529959 2.614947 4.680614 153 H 9.457835 1.090657 4.899254 154 H 9.437050 1.904231 3.300678 155 H 13.135115 3.402790 9.683090 156 H 12.652471 1.673177 9.584086 157 H 12.412606 2.582347 11.112904 158 H 11.193723 8.095736 11.771066 159 H 10.398882 7.390979 13.228563 160 H 9.819855 8.951270 12.530261 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.170E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.077939 Norm of Displacement of Cartesian Coordinates: 0.083799 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 245 -18979.0201778 -0.0000295 0.000278 0.012092 Step 245 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.294862E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.277748E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.120923E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610063Ha -20.4276534Ha 1.49E-02 107.9m 1 Ef -18978.602916Ha -20.4205064Ha 1.16E-02 107.9m 2 Ef -18978.611002Ha -20.4285922Ha 2.56E-03 108.0m 3 Ef -18978.610262Ha -20.4278517Ha 1.24E-03 108.0m 4 Ef -18978.610154Ha -20.4277443Ha 8.62E-04 108.0m 5 Ef -18978.610113Ha -20.4277029Ha 5.98E-04 108.0m 6 Ef -18978.610104Ha -20.4276939Ha 9.12E-05 108.0m 7 Ef -18978.610124Ha -20.4277137Ha 3.95E-05 108.1m 8 Ef -18978.610128Ha -20.4277182Ha 1.88E-05 108.1m 9 Ef -18978.610130Ha -20.4277195Ha 1.09E-05 108.1m 10 Ef -18978.610130Ha -20.4277203Ha 6.56E-06 108.1m 11 Ef -18978.610131Ha -20.4277213Ha 2.49E-06 108.1m 12 Ef -18978.610132Ha -20.4277218Ha 1.06E-06 108.2m 13 Ef -18978.610132Ha -20.4277219Ha 6.53E-07 108.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16873Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.12003Ha -3.266eV 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 16.597822 20.988347 17.362005 -0.000322 0.000242 0.000024 df S 14.428547 21.355597 21.395228 0.000167 0.000547 -0.000252 df Au 16.802905 20.807575 8.624082 -0.000128 0.000086 0.000139 df S 14.372621 21.232543 4.720925 0.000182 -0.000040 -0.000273 df Au 18.236544 24.071339 13.024006 -0.000916 -0.000196 -0.000215 df Au 21.945503 26.475119 16.056605 0.000029 0.002548 0.001414 df Au 13.904511 25.462148 10.206941 -0.000320 0.001968 0.000141 df Au 14.436177 15.475324 12.629041 0.000205 -0.000383 0.000086 df Au 10.516771 17.515907 15.643221 -0.003932 -0.002619 -0.000298 df Au 15.507511 11.034657 9.923100 -0.004006 -0.003002 -0.000133 df Au 23.377384 22.308555 13.260185 0.000336 0.000215 -0.001152 df Au 26.851103 19.858370 16.177950 -0.006118 0.001556 -0.000385 df Au 22.289822 26.574922 10.641801 -0.000825 -0.002675 0.000982 df Au 27.490785 19.657387 10.878346 0.006047 -0.001227 0.000725 df Au 13.480143 20.872313 12.893416 0.000280 0.001174 -0.000790 df S 8.225327 15.168699 18.764689 0.000247 -0.000315 0.000181 df S 30.953247 18.022332 8.455458 0.000042 -0.000038 0.000002 df Au 23.842599 16.496124 13.194090 0.000901 0.000736 -0.000684 df Au 21.629783 19.228061 17.638715 0.000102 0.000098 -0.000081 df S 22.843167 21.275670 21.641437 0.000171 -0.000022 0.000006 df Au 22.060384 19.575179 8.827738 -0.000719 -0.000191 -0.000215 df S 23.808681 21.607236 5.083897 0.000240 0.000263 0.000041 df Au 23.543057 12.160309 16.332826 0.004194 -0.001833 0.001715 df S 22.129705 30.530931 8.365942 0.000211 -0.000049 -0.000778 df S 21.141158 30.013122 18.783979 0.000712 0.000410 -0.000295 df Au 19.602132 12.984490 12.994938 -0.000840 -0.000267 -0.001338 df S 26.816612 11.105467 19.274839 0.000448 -0.000124 -0.000526 df Au 24.047324 11.699887 10.915847 -0.004770 0.002328 -0.000408 df S 27.786679 9.755561 9.212995 0.000024 0.000050 0.000011 df S 31.062046 18.730334 17.668206 0.000149 0.000045 -0.000178 df Au 15.543073 10.782577 15.235534 0.004010 0.002946 0.000207 df S 12.360721 7.682980 16.378776 0.000298 -0.000051 0.000246 df S 12.686035 8.890299 7.066739 0.000204 -0.000233 -0.000136 df S 13.356851 29.317178 7.849585 0.000078 0.000175 -0.000092 df Au 17.482040 15.679852 17.296618 0.000085 -0.000458 -0.000332 df S 17.090035 13.388448 21.252764 -0.000108 0.000076 0.000460 df Au 18.399621 15.700518 8.508745 -0.000026 -0.000041 -0.000522 df S 19.768522 13.322062 4.792878 -0.000169 -0.000222 0.000171 df Au 13.629638 25.341270 15.561598 0.000504 -0.002086 -0.000146 df Au 10.310563 17.883657 10.277163 0.003895 0.003043 0.000251 df S 7.018970 15.648944 8.061186 -0.000349 0.000199 -0.000056 df S 12.452235 29.544448 16.947242 0.000026 0.000058 0.000198 df Au 10.296840 11.436786 17.571091 -0.000278 0.000332 -0.000197 df Au 9.894619 12.322878 7.495753 0.000113 -0.000024 -0.000087 df Au 16.783902 29.701125 17.935798 -0.000208 -0.000385 -0.000613 df Au 17.739908 29.891186 8.166370 -0.000151 -0.000162 -0.000151 df Au 28.899798 14.967666 18.621878 -0.000313 -0.000290 -0.000098 df Au 29.294738 13.909818 8.731705 0.000019 -0.000135 -0.000041 df Au 20.278033 9.609896 7.205965 0.000123 0.000213 -0.000132 df S 20.705745 5.608667 9.129612 0.000034 0.000021 -0.000059 df Au 20.413204 6.169492 13.517687 -0.000098 -0.000020 0.000066 df Au 19.158372 9.853842 19.469414 -0.000042 0.000008 -0.000108 df S 20.241658 5.805503 17.933284 -0.000049 0.000097 0.000026 df Au 26.421401 24.248430 7.548342 -0.000085 -0.000085 -0.000044 df S 29.756785 26.490526 9.480914 -0.000020 -0.000122 0.000040 df Au 29.042536 26.386518 13.852626 -0.000083 0.000310 0.000136 df Au 25.744243 24.028473 19.687450 -0.000092 0.000341 0.000227 df S 29.090390 26.592789 18.276158 -0.000024 -0.000330 -0.000184 df Au 10.620974 22.331880 6.860411 -0.000089 -0.000023 0.000171 df S 6.708948 23.574477 8.616088 -0.000137 0.000209 -0.000093 df Au 7.191909 23.388445 13.028511 0.000096 -0.000440 -0.000018 df Au 10.658866 22.364265 19.252928 -0.000218 -0.000579 0.000283 df S 6.810515 23.667277 17.437260 0.000034 0.000425 -0.000068 df Au 18.879622 18.626745 13.100544 0.001482 -0.001865 0.003184 df C 6.515993 17.005856 4.906139 0.000068 0.000103 -0.000087 df C 14.019308 9.244534 3.881293 -0.000041 -0.000056 0.000074 df C 9.669356 15.936795 21.828349 -0.000068 0.000045 -0.000055 df C 13.179118 6.133559 19.376903 -0.000109 0.000195 -0.000120 df C 4.443471 21.289431 18.308281 0.000050 0.000026 0.000023 df C 6.451135 26.975278 7.968494 -0.000057 0.000160 0.000051 df C 13.937795 17.975241 3.601344 0.000016 -0.000085 -0.000087 df C 15.620739 24.277545 22.821404 -0.000007 -0.000467 0.000029 df C 10.766118 29.387718 19.977887 -0.000034 -0.000065 0.000025 df C 21.468614 28.959803 22.075827 0.000110 -0.000024 -0.000024 df C 23.153894 30.114516 5.072534 -0.000202 0.000073 0.000271 df C 12.922196 28.483353 4.503030 -0.000020 0.000021 -0.000030 df C 21.192987 23.508956 3.847115 0.000108 -0.000150 0.000016 df C 29.273879 29.834427 8.697070 0.000011 -0.000003 -0.000113 df C 28.247167 29.874854 19.001028 -0.000087 -0.000101 -0.000027 df C 24.892559 19.154298 23.476659 -0.000055 -0.000036 0.000093 df C 31.772082 20.271606 20.695714 -0.000065 0.000065 0.000107 df C 25.526012 11.269045 22.490981 0.000009 0.000039 0.000012 df C 27.183189 8.556461 6.013092 -0.000013 0.000041 0.000028 df C 30.414677 18.928204 5.147297 -0.000045 -0.000012 -0.000033 df C 22.960306 14.482083 4.086778 -0.000035 0.000041 0.000017 df C 17.809709 3.891970 8.287243 -0.000083 -0.000056 -0.000014 df C 23.463545 5.013863 18.925240 0.000163 -0.000039 0.000055 df C 19.369130 15.050588 23.253160 0.000032 -0.000023 -0.000049 df H 5.326186 15.687938 3.834405 -0.000073 0.000036 0.000043 df H 8.300931 17.324006 3.913124 -0.000006 -0.000099 -0.000043 df H 5.528265 18.809074 5.167099 0.000061 0.000027 -0.000008 df H 12.578079 8.630048 2.521933 0.000002 -0.000011 -0.000002 df H 15.687600 8.017316 3.758538 0.000034 0.000035 0.000006 df H 14.578954 11.199834 3.499139 -0.000004 0.000002 -0.000015 df H 11.734191 15.827011 21.738436 0.000002 -0.000009 0.000003 df H 8.941350 14.585253 23.223710 0.000002 -0.000025 0.000002 df H 9.091977 17.865795 22.329983 0.000017 0.000011 -0.000007 df H 14.572065 4.658206 18.954217 0.000005 -0.000033 0.000022 df H 11.448909 5.280944 20.140160 0.000002 -0.000018 -0.000005 df H 13.980483 7.470316 20.737598 0.000023 -0.000012 0.000004 df H 4.227441 21.351923 20.369606 0.000029 -0.000043 -0.000044 df H 5.012752 19.391845 17.708570 -0.000010 0.000002 -0.000038 df H 2.659328 21.828296 17.399236 0.000030 -0.000022 -0.000057 df H 4.700145 27.646422 8.853954 0.000033 -0.000009 0.000010 df H 6.327715 27.218232 5.912651 0.000053 0.000007 0.000015 df H 8.075659 28.015120 8.720779 0.000034 -0.000008 -0.000001 df H 13.296967 16.729717 5.127965 -0.000001 0.000011 -0.000013 df H 15.770073 17.311788 2.891823 0.000001 0.000012 0.000021 df H 12.554042 18.007221 2.057013 0.000020 0.000033 -0.000008 df H 15.729381 25.815507 21.431235 -0.000045 0.000076 0.000047 df H 17.525678 23.852225 23.524469 0.000023 0.000043 -0.000074 df H 14.387729 24.812566 24.402233 -0.000058 0.000067 -0.000037 df H 11.593328 27.982567 21.250207 0.000003 0.000049 -0.000009 df H 8.804781 28.862523 19.559428 -0.000007 0.000017 0.000001 df H 10.830221 31.268952 20.848330 0.000046 0.000009 0.000033 df H 20.593245 30.391962 23.294135 -0.000028 -0.000016 -0.000003 df H 23.494962 28.814869 22.490366 -0.000022 0.000052 -0.000031 df H 20.580143 27.118760 22.379612 -0.000049 0.000030 0.000004 df H 22.914444 31.937432 4.112197 0.000053 -0.000002 -0.000006 df H 22.038052 28.665667 4.114222 0.000041 -0.000006 -0.000026 df H 25.149648 29.557509 5.068592 0.000068 -0.000038 -0.000031 df H 10.996968 27.750084 4.275179 0.000032 0.000012 -0.000011 df H 14.275482 27.044268 3.887881 0.000010 0.000001 0.000020 df H 13.158677 30.215640 3.386925 0.000007 -0.000004 0.000016 df H 21.952708 24.746698 2.367213 0.000008 0.000032 0.000039 df H 20.286154 24.617666 5.343145 -0.000010 0.000039 -0.000003 df H 19.803553 22.206677 3.028389 -0.000052 0.000012 0.000019 df H 29.449923 30.033866 6.640600 -0.000042 0.000007 0.000029 df H 30.779412 30.914410 9.627980 -0.000064 0.000042 0.000065 df H 27.421741 30.506801 9.335556 -0.000034 0.000022 0.000022 df H 26.449244 30.414807 18.128016 0.000013 0.000021 -0.000010 df H 29.780574 31.077725 18.292230 0.000012 0.000019 0.000000 df H 28.127939 30.054415 21.063491 0.000000 0.000048 0.000003 df H 23.664561 17.928745 24.611746 0.000010 0.000014 -0.000081 df H 26.069756 20.294768 24.746470 0.000041 -0.000023 -0.000050 df H 26.084229 18.001605 22.227107 0.000039 -0.000008 0.000007 df H 32.383262 22.204436 20.264663 0.000008 -0.000032 -0.000024 df H 33.311172 19.223091 21.607902 0.000033 0.000010 -0.000015 df H 30.120739 20.337959 21.938765 0.000022 -0.000045 -0.000001 df H 24.125813 9.751893 22.693927 0.000008 -0.000002 -0.000019 df H 24.621680 13.090573 22.850470 0.000007 0.000012 0.000022 df H 27.091359 10.979055 23.820823 -0.000013 -0.000016 -0.000008 df H 26.134462 6.779270 6.213123 -0.000003 -0.000006 -0.000018 df H 29.016635 8.206446 5.109662 0.000015 -0.000032 0.000002 df H 26.076882 9.889857 4.884625 0.000011 -0.000008 0.000007 df H 30.766911 20.965438 4.994803 0.000018 -0.000006 0.000004 df H 28.481090 18.511004 4.540786 0.000011 -0.000011 0.000002 df H 31.774514 17.882524 3.980640 0.000021 -0.000001 0.000018 df H 24.139839 14.549964 5.789562 0.000022 -0.000042 -0.000012 df H 22.775747 16.391638 3.301379 0.000023 -0.000020 0.000005 df H 23.798317 13.215732 2.673512 0.000044 -0.000052 0.000025 df H 16.115172 4.941394 8.843293 -0.000038 0.000021 -0.000000 df H 17.865820 2.059169 9.255802 -0.000062 0.000023 0.000049 df H 17.826633 3.595942 6.234720 -0.000060 0.000002 0.000010 df H 24.830199 6.433422 18.292453 -0.000034 -0.000023 0.000003 df H 23.919811 3.164833 18.104855 -0.000062 -0.000020 0.000004 df H 23.466384 4.880978 20.994650 -0.000065 -0.000036 -0.000004 df H 21.153650 15.300822 22.243997 -0.000017 -0.000034 0.000012 df H 19.654753 13.961318 24.995874 -0.000042 0.000028 -0.000014 df H 18.554262 16.910322 23.682885 -0.000000 -0.000001 0.000020 df binding energy -20.8377936Ha -567.02545eV -13076.174kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3172275Ha Electrostatic = 5.2349963Ha Exchange-correlation = 7.3485870Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4100716Ha ===================== Total DFT-D energy = -18979.0202036Ha Total Energy Binding E Time Iter Ef -18979.020204Ha -20.8377936Ha 108.3m 15 Df binding energy extrapolated to T=0K -20.8377936 Ha -567.02545 eV Evaluating last optimization step: Predicted energy change = -0.170E-04 Ha Actual energy change = -0.258E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.783189 11.106555 9.187577 2 S 7.635258 11.300895 11.321867 3 Au 8.891715 11.010894 4.563668 4 S 7.605663 11.235778 2.498206 5 Au 9.650363 12.738004 6.892007 6 Au 11.613060 14.010030 8.496789 7 Au 7.357950 13.473989 5.401281 8 Au 7.639296 8.189189 6.683001 9 Au 5.565236 9.269019 8.278036 10 Au 8.206222 5.839289 5.251078 11 Au 12.370779 11.805179 7.016988 12 Au 14.208992 10.508597 8.561002 13 Au 11.795266 14.062843 5.631399 14 Au 14.547497 10.402241 5.756573 15 Au 7.133384 11.045153 6.822902 16 S 4.352656 8.026930 9.929846 17 S 16.379753 9.537007 4.474436 18 Au 12.616960 8.729373 6.982012 19 Au 11.445988 10.175052 9.334006 20 S 12.088083 11.258599 11.452155 21 Au 11.673852 10.358739 4.671438 22 S 12.599011 11.434057 2.690283 23 Au 12.458449 6.434959 8.642959 24 S 11.710536 16.156273 4.427066 25 S 11.187419 15.882260 9.940053 26 Au 10.373002 6.871096 6.876625 27 S 14.190740 5.876760 10.199805 28 Au 12.725296 6.191314 5.776417 29 S 14.704077 5.162420 4.875307 30 S 16.437327 9.911666 9.349612 31 Au 8.225040 5.705894 8.062298 32 S 6.541012 4.065658 8.667275 33 S 6.713161 4.704543 3.739557 34 S 7.068141 15.513983 4.153822 35 Au 9.251097 8.297420 9.152976 36 S 9.043657 7.084861 11.246479 37 Au 9.736660 8.308356 4.502634 38 S 10.461052 7.049732 2.536282 39 Au 7.212494 13.410022 8.234843 40 Au 5.456115 9.463624 5.438440 41 S 3.714279 8.281065 4.265796 42 S 6.589439 15.634249 8.968094 43 Au 5.448853 6.052086 9.298221 44 Au 5.236007 6.520986 3.966581 45 Au 8.881658 15.717158 9.491216 46 Au 9.387555 15.817735 4.321457 47 Au 15.293114 7.920548 9.854274 48 Au 15.502108 7.360759 4.620619 49 Au 10.730673 5.085338 3.813233 50 S 10.957008 2.967979 4.831183 51 Au 10.802202 3.264755 7.153252 52 Au 10.138174 5.214428 10.302770 53 S 10.711424 3.072140 9.489885 54 Au 13.981603 12.831717 3.994411 55 S 15.746613 14.018183 5.017084 56 Au 15.368648 13.963144 7.330494 57 Au 13.623266 12.715320 10.418150 58 S 15.393972 14.072298 9.671326 59 Au 5.620377 11.817522 3.630373 60 S 3.550222 12.475076 4.559437 61 Au 3.805794 12.376632 6.894391 62 Au 5.640429 11.834659 10.188211 63 S 3.603970 12.524184 9.227401 64 Au 9.990666 9.856849 6.932509 65 C 3.448115 8.999111 2.596217 66 C 7.418698 4.891997 2.053892 67 C 5.116803 8.433389 11.551065 68 C 6.974089 3.245740 10.253816 69 C 2.351383 11.265882 9.688325 70 C 3.413794 14.274702 4.216745 71 C 7.375564 9.512088 1.905749 72 C 8.266139 12.847123 12.076567 73 C 5.697184 15.551311 10.571842 74 C 11.360702 15.324868 11.682024 75 C 12.252513 15.935915 2.684270 76 C 6.838132 15.072741 2.382901 77 C 11.214846 12.440404 2.035806 78 C 15.491069 15.787699 4.602291 79 C 14.947757 15.809092 10.054911 80 C 13.172575 10.136018 12.423313 81 C 16.813062 10.727272 10.951700 82 C 13.507784 5.963322 11.901714 83 C 14.384724 4.527884 3.181991 84 C 16.094754 10.016374 2.723832 85 C 12.150071 7.663588 2.162630 86 C 9.424492 2.059542 4.385420 87 C 12.416373 2.653222 10.014806 88 C 10.249702 7.964428 12.305042 89 H 2.818496 8.301699 2.029079 90 H 4.392664 9.167469 2.070736 91 H 2.925432 9.953333 2.734311 92 H 6.656033 4.566825 1.334550 93 H 8.301520 4.242581 1.988933 94 H 7.714850 5.926697 1.851665 95 H 6.209466 8.375294 11.503485 96 H 4.731559 7.718183 12.289458 97 H 4.811267 9.454172 11.816518 98 H 7.711204 2.465017 10.030140 99 H 6.058502 2.794555 10.657714 100 H 7.398153 3.953121 10.973864 101 H 2.237065 11.298951 10.779131 102 H 2.652634 10.261722 9.370972 103 H 1.407256 11.551037 9.207279 104 H 2.487210 14.629856 4.685311 105 H 3.348483 14.403268 3.128840 106 H 4.273455 14.824963 4.614837 107 H 7.036452 8.852985 2.713602 108 H 8.345163 9.161004 1.530287 109 H 6.643313 9.529011 1.088524 110 H 8.323630 13.660978 11.340921 111 H 9.274189 12.622054 12.448613 112 H 7.613658 13.130245 12.913106 113 H 6.134925 14.807737 11.245125 114 H 4.659289 15.273389 10.350404 115 H 5.731106 16.546817 11.032461 116 H 10.897476 16.082734 12.326725 117 H 12.432998 15.248172 11.901389 118 H 10.890542 14.350630 11.842781 119 H 12.125801 16.900561 2.176081 120 H 11.662035 15.169218 2.177153 121 H 13.308620 15.641160 2.682183 122 H 5.819345 14.684712 2.262328 123 H 7.554260 14.311210 2.057378 124 H 6.963272 15.989428 1.792284 125 H 11.616873 13.095388 1.252675 126 H 10.734970 13.027108 2.827470 127 H 10.479589 11.751268 1.602554 128 H 15.584228 15.893237 3.514054 129 H 16.287763 16.359201 5.094907 130 H 14.510960 16.143504 4.940164 131 H 13.996337 16.094823 9.592933 132 H 15.759201 16.445624 9.679831 133 H 14.884664 15.904112 11.146319 134 H 12.522746 9.487483 13.023975 135 H 13.795521 10.739529 13.095268 136 H 13.803180 9.526039 11.762078 137 H 17.136484 11.750081 10.723598 138 H 17.627513 10.172422 11.434409 139 H 15.939209 10.762384 11.609494 140 H 12.766830 5.160479 12.009109 141 H 13.029232 6.927233 12.091948 142 H 14.336130 5.809866 12.605436 143 H 13.829762 3.587435 3.287843 144 H 15.354942 4.342664 2.703917 145 H 13.799292 5.233487 2.584832 146 H 16.281148 11.094432 2.643136 147 H 15.071544 9.795602 2.402881 148 H 16.814349 9.463024 2.106464 149 H 12.774253 7.699509 3.063704 150 H 12.052406 8.674081 1.747014 151 H 12.593527 6.993464 1.414761 152 H 8.527782 2.614873 4.679669 153 H 9.454185 1.089665 4.897960 154 H 9.433448 1.902890 3.299272 155 H 13.139575 3.404420 9.679949 156 H 12.657819 1.674758 9.580677 157 H 12.417876 2.582903 11.109891 158 H 11.194030 8.096846 11.771017 159 H 10.400848 7.388011 13.227247 160 H 9.818492 8.948557 12.532443 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.158E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.097790 Norm of Displacement of Cartesian Coordinates: 0.092214 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 246 -18979.0202036 -0.0000258 0.000304 0.016590 Step 246 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.258477E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.303653E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.165899E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610051Ha -20.4276408Ha 1.49E-02 108.4m 1 Ef -18978.602902Ha -20.4204915Ha 1.16E-02 108.4m 2 Ef -18978.610984Ha -20.4285741Ha 2.56E-03 108.4m 3 Ef -18978.610248Ha -20.4278384Ha 1.24E-03 108.4m 4 Ef -18978.610141Ha -20.4277305Ha 8.61E-04 108.4m 5 Ef -18978.610099Ha -20.4276894Ha 5.99E-04 108.5m 6 Ef -18978.610090Ha -20.4276803Ha 9.13E-05 108.5m 7 Ef -18978.610110Ha -20.4277001Ha 3.97E-05 108.5m 8 Ef -18978.610115Ha -20.4277047Ha 1.90E-05 108.5m 9 Ef -18978.610116Ha -20.4277061Ha 1.09E-05 108.5m 10 Ef -18978.610117Ha -20.4277068Ha 6.53E-06 108.6m 11 Ef -18978.610118Ha -20.4277078Ha 2.52E-06 108.6m 12 Ef -18978.610118Ha -20.4277082Ha 1.10E-06 108.6m 13 Ef -18978.610118Ha -20.4277083Ha 6.73E-07 108.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16871Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.12002Ha -3.266eV 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 16.600209 20.991119 17.362797 -0.000216 0.000184 0.000117 df S 14.428043 21.349151 21.394847 0.000374 0.000734 -0.000160 df Au 16.803348 20.809286 8.625766 -0.000205 0.000125 0.000163 df S 14.373404 21.230538 4.722238 0.000184 -0.000122 -0.000271 df Au 18.238559 24.073431 13.023818 -0.000836 -0.000175 -0.000286 df Au 21.947724 26.478897 16.054389 0.000072 0.002536 0.001349 df Au 13.905008 25.463609 10.210233 -0.000307 0.001952 0.000184 df Au 14.435448 15.476522 12.629936 0.000138 -0.000361 0.000100 df Au 10.517087 17.518289 15.643979 -0.003873 -0.002586 -0.000322 df Au 15.508286 11.034960 9.926264 -0.004067 -0.003014 -0.000129 df Au 23.378902 22.310763 13.261381 0.000442 0.000128 -0.001010 df Au 26.851582 19.858263 16.174757 -0.006171 0.001583 -0.000543 df Au 22.290825 26.578155 10.640845 -0.000843 -0.002506 0.000927 df Au 27.488747 19.658029 10.877560 0.006007 -0.001248 0.000847 df Au 13.481610 20.872495 12.893616 0.000326 0.001083 -0.000880 df S 8.221674 15.167668 18.761069 0.000114 -0.000341 0.000083 df S 30.943692 18.021528 8.446217 -0.000060 0.000047 -0.000049 df Au 23.841666 16.495783 13.191570 0.000832 0.000781 -0.000677 df Au 21.628963 19.226617 17.637129 -0.000060 0.000078 -0.000130 df S 22.841183 21.276074 21.638112 0.000145 -0.000139 -0.000046 df Au 22.062033 19.578107 8.826311 -0.000700 -0.000234 -0.000236 df S 23.807191 21.611314 5.080447 0.000288 0.000238 -0.000030 df Au 23.547800 12.162497 16.332876 0.004164 -0.001799 0.001655 df S 22.132458 30.532269 8.364057 0.000240 -0.000130 -0.000743 df S 21.139897 30.014193 18.784693 0.000703 0.000426 -0.000314 df Au 19.602999 12.984593 12.999004 -0.000905 -0.000264 -0.001265 df S 26.820965 11.107943 19.276371 0.000396 -0.000242 -0.000554 df Au 24.046326 11.694923 10.917901 -0.004676 0.002253 -0.000448 df S 27.786237 9.752433 9.216926 -0.000002 0.000127 0.000113 df S 31.064412 18.733316 17.664864 0.000172 0.000045 -0.000182 df Au 15.543637 10.785253 15.238485 0.004063 0.002983 0.000183 df S 12.363417 7.683409 16.379007 0.000314 -0.000005 0.000097 df S 12.687326 8.887151 7.072116 0.000194 -0.000206 -0.000134 df S 13.358186 29.320068 7.854429 0.000027 0.000224 -0.000045 df Au 17.478838 15.682176 17.296073 0.000021 -0.000365 -0.000375 df S 17.101038 13.385541 21.250170 -0.000031 -0.000009 0.000340 df Au 18.404169 15.701577 8.513200 0.000035 -0.000034 -0.000477 df S 19.770886 13.321135 4.798121 -0.000140 -0.000266 0.000217 df Au 13.628272 25.342860 15.564170 0.000392 -0.001937 -0.000086 df Au 10.310938 17.883859 10.276856 0.003818 0.002961 0.000174 df S 7.022517 15.646733 8.061673 -0.000238 0.000201 -0.000135 df S 12.450428 29.546077 16.948325 -0.000105 0.000055 0.000309 df Au 10.294712 11.435303 17.569986 -0.000299 0.000312 -0.000163 df Au 9.895978 12.319203 7.500070 0.000089 -0.000029 -0.000051 df Au 16.782979 29.703194 17.936527 -0.000092 -0.000367 -0.000600 df Au 17.742043 29.892518 8.169282 -0.000129 -0.000189 -0.000129 df Au 28.903783 14.970919 18.621434 -0.000266 -0.000206 -0.000067 df Au 29.290561 13.907218 8.730110 0.000015 -0.000194 -0.000032 df Au 20.277629 9.606440 7.206838 0.000107 0.000235 -0.000157 df S 20.701592 5.601911 9.124503 -0.000022 0.000006 -0.000002 df Au 20.417747 6.161709 13.512513 -0.000071 -0.000040 0.000017 df Au 19.169390 9.852540 19.464880 -0.000025 0.000006 -0.000076 df S 20.252169 5.804247 17.928600 0.000044 0.000097 0.000017 df Au 26.420741 24.250569 7.546770 -0.000105 -0.000072 -0.000054 df S 29.756198 26.490839 9.482304 0.000007 -0.000187 0.000099 df Au 29.041633 26.386686 13.853812 -0.000092 0.000266 0.000063 df Au 25.743793 24.028608 19.685959 -0.000076 0.000335 0.000245 df S 29.090415 26.594064 18.277994 -0.000007 -0.000317 -0.000132 df Au 10.622331 22.332867 6.860876 -0.000134 -0.000037 0.000163 df S 6.711550 23.577968 8.615697 -0.000064 0.000262 -0.000149 df Au 7.192957 23.395847 13.028434 0.000092 -0.000384 -0.000083 df Au 10.658619 22.361614 19.253973 -0.000119 -0.000612 0.000390 df S 6.811172 23.671862 17.437923 0.000017 0.000552 -0.000100 df Au 18.880766 18.627988 13.101468 0.001542 -0.001934 0.003302 df C 6.520406 17.002123 4.906607 0.000174 0.000051 0.000030 df C 14.018602 9.241352 3.885882 -0.000025 -0.000042 0.000090 df C 9.664034 15.933347 21.827299 0.000071 0.000084 0.000069 df C 13.183753 6.135447 19.378220 -0.000054 0.000223 -0.000003 df C 4.441605 21.294649 18.307048 -0.000040 -0.000085 -0.000011 df C 6.452423 26.977558 7.965136 -0.000128 0.000078 0.000111 df C 13.937716 17.972119 3.607960 0.000028 0.000056 -0.000102 df C 15.615922 24.268373 22.825146 -0.000544 -0.000683 -0.000087 df C 10.761542 29.389091 19.976505 -0.000009 -0.000009 -0.000039 df C 21.464460 28.955136 22.074947 0.000085 0.000088 -0.000020 df C 23.154232 30.115884 5.069687 -0.000179 0.000037 0.000204 df C 12.924342 28.485176 4.507729 0.000002 0.000014 -0.000052 df C 21.189891 23.513809 3.847859 0.000131 -0.000072 -0.000032 df C 29.273586 29.835460 8.698952 -0.000004 0.000066 -0.000172 df C 28.244617 29.875136 19.004925 -0.000044 -0.000057 -0.000045 df C 24.891688 19.161109 23.478665 0.000064 0.000209 0.000095 df C 31.774792 20.275516 20.691746 -0.000007 -0.000021 0.000077 df C 25.527913 11.276038 22.491504 0.000348 0.000181 0.000176 df C 27.182982 8.550421 6.017541 -0.000013 -0.000008 -0.000036 df C 30.401030 18.923673 5.138267 0.000008 -0.000104 -0.000019 df C 22.962961 14.479552 4.090603 -0.000055 0.000098 0.000011 df C 17.802919 3.889760 8.282797 -0.000114 -0.000026 -0.000019 df C 23.474594 5.014395 18.918135 0.000083 0.000097 0.000094 df C 19.379428 15.051627 23.248729 0.000063 0.000131 -0.000010 df H 5.330382 15.684306 3.834807 -0.000103 0.000048 0.000026 df H 8.305138 17.320274 3.913263 -0.000017 -0.000098 -0.000054 df H 5.531988 18.805235 5.166686 0.000018 0.000035 -0.000013 df H 12.576196 8.627354 2.527606 0.000004 -0.000006 0.000009 df H 15.686290 8.013448 3.761670 0.000020 0.000019 -0.000000 df H 14.578314 11.196568 3.503495 -0.000019 0.000002 -0.000014 df H 11.728684 15.819709 21.739291 -0.000007 -0.000035 -0.000007 df H 8.931200 14.583074 23.221221 -0.000019 0.000000 -0.000003 df H 9.088749 17.863098 22.328312 -0.000015 -0.000005 -0.000005 df H 14.578632 4.661927 18.955547 -0.000015 -0.000057 0.000014 df H 11.454819 5.279998 20.141231 0.000006 -0.000058 -0.000006 df H 13.982829 7.473771 20.738581 0.000007 -0.000015 -0.000010 df H 4.224923 21.357485 20.368339 0.000020 -0.000024 -0.000032 df H 5.010572 19.396896 17.707634 0.000009 -0.000000 -0.000016 df H 2.657997 21.834936 17.397879 0.000021 -0.000009 -0.000020 df H 4.701196 27.648631 8.850018 0.000044 -0.000031 0.000004 df H 6.329176 27.219080 5.909062 0.000082 0.000024 0.000009 df H 8.076680 28.018973 8.716075 0.000063 0.000001 -0.000029 df H 13.297436 16.728995 5.136878 -0.000000 -0.000009 -0.000012 df H 15.769643 17.306776 2.899185 0.000013 -0.000007 0.000047 df H 12.552904 18.001298 2.064535 -0.000009 0.000015 0.000016 df H 15.729894 25.807442 21.436603 0.000128 0.000031 0.000022 df H 17.520819 23.843010 23.529537 0.000119 0.000065 -0.000105 df H 14.383004 24.802500 24.406159 0.000038 0.000029 0.000003 df H 11.589170 27.986047 21.251024 0.000008 0.000012 -0.000009 df H 8.801873 28.860224 19.555243 0.000022 0.000022 -0.000019 df H 10.820682 31.271199 20.845090 0.000022 -0.000003 -0.000005 df H 20.590544 30.386289 23.295378 -0.000052 -0.000043 -0.000012 df H 23.490268 28.804844 22.490167 -0.000024 -0.000012 -0.000036 df H 20.573325 27.114771 22.375423 -0.000025 0.000005 0.000011 df H 22.914204 31.939093 4.110136 0.000048 -0.000010 0.000004 df H 22.037264 28.667583 4.111965 0.000026 0.000012 -0.000022 df H 25.149989 29.558963 5.064692 0.000069 -0.000017 -0.000015 df H 10.999804 27.750010 4.279962 0.000027 0.000009 -0.000007 df H 14.278962 27.047103 3.893131 0.000008 -0.000002 0.000022 df H 13.159150 30.217291 3.391009 -0.000001 -0.000006 0.000005 df H 21.947524 24.751133 2.366650 0.000022 0.000015 0.000053 df H 20.285440 24.622277 5.345531 -0.000029 0.000016 0.000006 df H 19.798455 22.211742 3.032023 -0.000090 -0.000000 0.000054 df H 29.450388 30.035257 6.642615 -0.000038 0.000007 0.000033 df H 30.778474 30.915506 9.630909 -0.000071 0.000061 0.000082 df H 27.421140 30.507209 9.337154 -0.000027 0.000017 0.000040 df H 26.447340 30.414904 18.130491 0.000002 0.000013 0.000008 df H 29.778247 31.079716 18.299834 -0.000003 0.000009 0.000012 df H 28.122043 30.051813 21.067466 -0.000034 0.000033 0.000013 df H 23.664802 17.932701 24.612197 0.000006 -0.000071 -0.000088 df H 26.063486 20.305038 24.750162 -0.000023 -0.000027 -0.000034 df H 26.086869 18.008972 22.232014 -0.000048 -0.000071 0.000002 df H 32.387827 22.207699 20.260146 -0.000005 -0.000006 -0.000010 df H 33.312329 19.226195 21.605527 0.000031 0.000017 -0.000009 df H 30.122606 20.344914 21.933733 -0.000010 -0.000008 0.000005 df H 24.124910 9.760991 22.693243 -0.000129 0.000066 -0.000043 df H 24.620891 13.096992 22.846154 -0.000173 -0.000088 -0.000050 df H 27.090909 10.986083 23.823830 -0.000029 -0.000072 -0.000040 df H 26.135632 6.772641 6.219163 -0.000013 0.000015 -0.000016 df H 29.016526 8.201810 5.113905 0.000006 -0.000007 0.000002 df H 26.075257 9.882253 4.888654 0.000019 -0.000011 0.000004 df H 30.753778 20.960693 4.983348 0.000003 0.000013 0.000012 df H 28.466348 18.507379 4.534606 0.000014 0.000027 0.000008 df H 31.759013 17.876448 3.970907 0.000028 0.000013 0.000016 df H 24.143221 14.547225 5.792947 0.000033 -0.000066 -0.000013 df H 22.778754 16.388727 3.304261 0.000018 -0.000035 -0.000002 df H 23.800060 13.212022 2.677821 0.000052 -0.000066 0.000033 df H 16.110029 4.941159 8.839967 -0.000025 0.000020 0.000004 df H 17.856945 2.056268 9.250096 -0.000062 0.000023 0.000032 df H 17.819402 3.594656 6.230142 -0.000031 -0.000004 0.000012 df H 24.840265 6.433917 18.283568 -0.000053 -0.000078 -0.000029 df H 23.931145 3.165390 18.097567 -0.000046 -0.000038 -0.000008 df H 23.479757 4.881190 20.987514 -0.000061 -0.000079 -0.000007 df H 21.161394 15.307644 22.236649 -0.000009 -0.000072 0.000024 df H 19.671343 13.960190 24.989184 -0.000011 0.000010 -0.000000 df H 18.559713 16.908075 23.682736 -0.000008 -0.000032 0.000016 df binding energy -20.8378199Ha -567.02617eV -13076.191kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3261866Ha Electrostatic = 5.2437733Ha Exchange-correlation = 7.3487827Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4101115Ha ===================== Total DFT-D energy = -18979.0202299Ha Total Energy Binding E Time Iter Ef -18979.020230Ha -20.8378199Ha 108.7m 15 Df binding energy extrapolated to T=0K -20.8378199 Ha -567.02617 eV Evaluating last optimization step: Predicted energy change = -0.158E-04 Ha Actual energy change = -0.263E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.784452 11.108022 9.187996 2 S 7.634991 11.297484 11.321666 3 Au 8.891949 11.011800 4.564559 4 S 7.606078 11.234717 2.498901 5 Au 9.651430 12.739111 6.891907 6 Au 11.614236 14.012029 8.495617 7 Au 7.358213 13.474762 5.403023 8 Au 7.638910 8.189823 6.683474 9 Au 5.565403 9.270280 8.278437 10 Au 8.206632 5.839450 5.252753 11 Au 12.371582 11.806347 7.017620 12 Au 14.209245 10.508540 8.559313 13 Au 11.795797 14.064554 5.630892 14 Au 14.546418 10.402581 5.756157 15 Au 7.134161 11.045249 6.823008 16 S 4.350723 8.026384 9.927930 17 S 16.374697 9.536582 4.469546 18 Au 12.616466 8.729193 6.980678 19 Au 11.445554 10.174288 9.333167 20 S 12.087034 11.258814 11.450396 21 Au 11.674725 10.360288 4.670683 22 S 12.598223 11.436215 2.688457 23 Au 12.460959 6.436116 8.642986 24 S 11.711992 16.156981 4.426069 25 S 11.186752 15.882827 9.940431 26 Au 10.373460 6.871151 6.878777 27 S 14.193043 5.878070 10.200616 28 Au 12.724768 6.188687 5.777504 29 S 14.703844 5.160766 4.877387 30 S 16.438579 9.913244 9.347844 31 Au 8.225339 5.707310 8.063859 32 S 6.542439 4.065885 8.667397 33 S 6.713844 4.702878 3.742402 34 S 7.068847 15.515512 4.156385 35 Au 9.249403 8.298650 9.152687 36 S 9.049480 7.083323 11.245105 37 Au 9.739067 8.308917 4.504991 38 S 10.462302 7.049241 2.539056 39 Au 7.211771 13.410864 8.236204 40 Au 5.456313 9.463730 5.438278 41 S 3.716156 8.279894 4.266054 42 S 6.588483 15.635111 8.968667 43 Au 5.447727 6.051302 9.297636 44 Au 5.236726 6.519042 3.968866 45 Au 8.881170 15.718254 9.491601 46 Au 9.388685 15.818439 4.322998 47 Au 15.295223 7.922269 9.854038 48 Au 15.499897 7.359383 4.619775 49 Au 10.730459 5.083509 3.813695 50 S 10.954811 2.964403 4.828479 51 Au 10.804606 3.260636 7.150514 52 Au 10.144004 5.213740 10.300371 53 S 10.716986 3.071475 9.487406 54 Au 13.981254 12.832848 3.993579 55 S 15.746302 14.018348 5.017819 56 Au 15.368170 13.963233 7.331121 57 Au 13.623029 12.715392 10.417361 58 S 15.393984 14.072972 9.672298 59 Au 5.621095 11.818044 3.630619 60 S 3.551599 12.476923 4.559231 61 Au 3.806349 12.380549 6.894350 62 Au 5.640298 11.833257 10.188764 63 S 3.604317 12.526610 9.227752 64 Au 9.991271 9.857507 6.932998 65 C 3.450450 8.997136 2.596464 66 C 7.418325 4.890313 2.056320 67 C 5.113986 8.431564 11.550509 68 C 6.976542 3.246738 10.254513 69 C 2.350396 11.268643 9.687672 70 C 3.414475 14.275909 4.214968 71 C 7.375521 9.510436 1.909250 72 C 8.263590 12.842270 12.078547 73 C 5.694763 15.552037 10.571111 74 C 11.358503 15.322398 11.681559 75 C 12.252692 15.936639 2.682763 76 C 6.839267 15.073706 2.385387 77 C 11.213207 12.442972 2.036199 78 C 15.490915 15.788246 4.603287 79 C 14.946407 15.809241 10.056973 80 C 13.172114 10.139622 12.424375 81 C 16.814496 10.729341 10.949601 82 C 13.508790 5.967022 11.901992 83 C 14.384615 4.524688 3.184346 84 C 16.087532 10.013976 2.719054 85 C 12.151476 7.662249 2.164654 86 C 9.420899 2.058372 4.383068 87 C 12.422220 2.653503 10.011046 88 C 10.255152 7.964978 12.302698 89 H 2.820717 8.299777 2.029292 90 H 4.394890 9.165494 2.070810 91 H 2.927402 9.951302 2.734093 92 H 6.655036 4.565399 1.337551 93 H 8.300827 4.240534 1.990590 94 H 7.714512 5.924969 1.853970 95 H 6.206553 8.371430 11.503938 96 H 4.726188 7.717031 12.288141 97 H 4.809559 9.452744 11.815634 98 H 7.714680 2.466985 10.030844 99 H 6.061629 2.794055 10.658280 100 H 7.399395 3.954949 10.974384 101 H 2.235733 11.301895 10.778461 102 H 2.651480 10.264395 9.370476 103 H 1.406551 11.554551 9.206561 104 H 2.487766 14.631026 4.683228 105 H 3.349256 14.403717 3.126941 106 H 4.273995 14.827002 4.612348 107 H 7.036700 8.852603 2.718319 108 H 8.344936 9.158351 1.534183 109 H 6.642711 9.525876 1.092505 110 H 8.323902 13.656710 11.343762 111 H 9.271618 12.617177 12.451295 112 H 7.611158 13.124918 12.915183 113 H 6.132724 14.809578 11.245557 114 H 4.657751 15.272173 10.348189 115 H 5.726058 16.548006 11.030747 116 H 10.896047 16.079732 12.327383 117 H 12.430515 15.242867 11.901284 118 H 10.886935 14.348519 11.840564 119 H 12.125675 16.901440 2.174990 120 H 11.661618 15.170232 2.175958 121 H 13.308801 15.641930 2.680120 122 H 5.820846 14.684673 2.264858 123 H 7.556101 14.312710 2.060156 124 H 6.963522 15.990302 1.794445 125 H 11.614129 13.097736 1.252377 126 H 10.734593 13.029548 2.828733 127 H 10.476891 11.753947 1.604478 128 H 15.584474 15.893973 3.515120 129 H 16.287267 16.359781 5.096458 130 H 14.510642 16.143720 4.941009 131 H 13.995330 16.094874 9.594243 132 H 15.757970 16.446678 9.683855 133 H 14.881545 15.902735 11.148423 134 H 12.522874 9.489577 13.024214 135 H 13.792203 10.744963 13.097222 136 H 13.804577 9.529938 11.764675 137 H 17.138900 11.751808 10.721207 138 H 17.628125 10.174064 11.433152 139 H 15.940197 10.766065 11.606832 140 H 12.766353 5.165294 12.008747 141 H 13.028815 6.930629 12.089664 142 H 14.335892 5.813585 12.607028 143 H 13.830381 3.583927 3.291039 144 H 15.354884 4.340211 2.706162 145 H 13.798432 5.229463 2.586964 146 H 16.274199 11.091921 2.637074 147 H 15.063743 9.793683 2.399610 148 H 16.806146 9.459809 2.101313 149 H 12.776042 7.698060 3.065496 150 H 12.053998 8.672541 1.748540 151 H 12.594449 6.991501 1.417042 152 H 8.525060 2.614749 4.677909 153 H 9.449488 1.088130 4.894940 154 H 9.429621 1.902210 3.296849 155 H 13.144902 3.404682 9.675248 156 H 12.663817 1.675052 9.576820 157 H 12.424952 2.583014 11.106114 158 H 11.198127 8.100457 11.767128 159 H 10.409627 7.387415 13.223707 160 H 9.821377 8.947368 12.532364 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.170E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.067740 Norm of Displacement of Cartesian Coordinates: 0.095500 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 247 -18979.0202299 -0.0000263 0.000343 0.017118 Step 247 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.263212E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.342994E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.171176E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610031Ha -20.4276213Ha 1.49E-02 108.8m 1 Ef -18978.602902Ha -20.4204922Ha 1.16E-02 108.8m 2 Ef -18978.610978Ha -20.4285679Ha 2.56E-03 108.8m 3 Ef -18978.610245Ha -20.4278352Ha 1.24E-03 108.9m 4 Ef -18978.610139Ha -20.4277287Ha 8.61E-04 108.9m 5 Ef -18978.610098Ha -20.4276878Ha 5.98E-04 108.9m 6 Ef -18978.610089Ha -20.4276790Ha 9.13E-05 108.9m 7 Ef -18978.610109Ha -20.4276990Ha 3.96E-05 108.9m 8 Ef -18978.610114Ha -20.4277035Ha 1.88E-05 109.0m 9 Ef -18978.610115Ha -20.4277049Ha 1.09E-05 109.0m 10 Ef -18978.610116Ha -20.4277056Ha 6.55E-06 109.0m 11 Ef -18978.610117Ha -20.4277066Ha 2.50E-06 109.0m 12 Ef -18978.610117Ha -20.4277071Ha 1.08E-06 109.0m 13 Ef -18978.610117Ha -20.4277072Ha 6.63E-07 109.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16871Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.12004Ha -3.266eV 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 16.605012 20.995221 17.359950 -0.000027 0.000199 0.000076 df S 14.432539 21.343314 21.393653 0.000509 0.000657 -0.000092 df Au 16.807349 20.811349 8.626253 -0.000284 0.000174 0.000152 df S 14.374651 21.230603 4.724885 0.000160 -0.000181 -0.000220 df Au 18.241410 24.074524 13.022700 -0.000795 -0.000169 -0.000302 df Au 21.952095 26.478753 16.051231 0.000123 0.002403 0.001249 df Au 13.906019 25.464430 10.213846 -0.000302 0.001939 0.000166 df Au 14.435767 15.475252 12.629458 0.000066 -0.000366 0.000104 df Au 10.517866 17.517981 15.643199 -0.003825 -0.002596 -0.000312 df Au 15.508805 11.032837 9.928161 -0.004106 -0.003019 -0.000124 df Au 23.381401 22.310934 13.261045 0.000554 0.000036 -0.000839 df Au 26.852874 19.857650 16.171094 -0.006269 0.001622 -0.000718 df Au 22.293004 26.579567 10.638285 -0.000866 -0.002302 0.000788 df Au 27.488598 19.657569 10.875849 0.005969 -0.001290 0.000935 df Au 13.483773 20.870222 12.891257 0.000392 0.000993 -0.000986 df S 8.217269 15.167472 18.757183 -0.000045 -0.000342 0.000014 df S 30.941146 18.023845 8.440944 -0.000175 0.000144 -0.000108 df Au 23.841322 16.495706 13.188582 0.000750 0.000890 -0.000654 df Au 21.629226 19.224426 17.635257 -0.000233 0.000083 -0.000188 df S 22.839674 21.276545 21.633472 0.000116 -0.000257 -0.000130 df Au 22.067697 19.579295 8.823325 -0.000606 -0.000239 -0.000229 df S 23.808042 21.614608 5.075182 0.000299 0.000191 -0.000095 df Au 23.551542 12.163940 16.331575 0.004111 -0.001741 0.001589 df S 22.134431 30.533741 8.366023 0.000183 -0.000216 -0.000599 df S 21.138836 30.014959 18.780640 0.000620 0.000533 -0.000378 df Au 19.604214 12.982390 13.001255 -0.001022 -0.000253 -0.001179 df S 26.826370 11.110769 19.275216 0.000432 -0.000374 -0.000564 df Au 24.046582 11.691107 10.916946 -0.004565 0.002144 -0.000513 df S 27.786615 9.753324 9.213361 -0.000044 0.000147 0.000168 df S 31.067800 18.737509 17.663203 0.000196 0.000025 -0.000155 df Au 15.543816 10.786887 15.239749 0.004154 0.003024 0.000230 df S 12.363807 7.684273 16.376378 0.000333 0.000084 -0.000019 df S 12.687895 8.879860 7.077874 0.000109 -0.000133 -0.000081 df S 13.358862 29.323521 7.862403 -0.000030 0.000267 0.000017 df Au 17.480135 15.684110 17.293514 0.000089 -0.000336 -0.000396 df S 17.092599 13.382841 21.242409 -0.000033 -0.000097 0.000192 df Au 18.409882 15.701827 8.517805 0.000071 -0.000051 -0.000370 df S 19.769097 13.319719 4.800985 -0.000060 -0.000247 0.000210 df Au 13.628321 25.341715 15.567407 0.000303 -0.001814 0.000037 df Au 10.312412 17.879292 10.275270 0.003719 0.002844 0.000083 df S 7.026768 15.639635 8.062472 -0.000038 0.000135 -0.000218 df S 12.449423 29.546742 16.946079 -0.000214 0.000059 0.000391 df Au 10.291542 11.434192 17.567089 -0.000286 0.000253 -0.000189 df Au 9.897195 12.311033 7.504886 0.000051 -0.000020 0.000006 df Au 16.782761 29.703863 17.934006 0.000060 -0.000368 -0.000530 df Au 17.743719 29.894192 8.175739 -0.000075 -0.000208 -0.000079 df Au 28.908479 14.975378 18.620636 -0.000196 -0.000065 -0.000029 df Au 29.289533 13.908741 8.725910 0.000029 -0.000202 0.000002 df Au 20.276007 9.603301 7.207612 0.000075 0.000223 -0.000131 df S 20.700639 5.597335 9.122793 -0.000085 -0.000015 0.000034 df Au 20.416997 6.156592 13.510025 -0.000083 -0.000083 -0.000047 df Au 19.163158 9.849108 19.462415 -0.000193 -0.000041 -0.000060 df S 20.252140 5.802805 17.926222 0.000084 0.000101 -0.000053 df Au 26.422029 24.252162 7.544238 -0.000089 -0.000062 -0.000046 df S 29.758314 26.489316 9.483097 0.000035 -0.000194 0.000131 df Au 29.043778 26.384902 13.854517 -0.000090 0.000190 -0.000048 df Au 25.745043 24.028254 19.683579 -0.000070 0.000322 0.000250 df S 29.093000 26.594827 18.279702 0.000044 -0.000278 -0.000060 df Au 10.624976 22.332881 6.864713 -0.000140 -0.000013 0.000094 df S 6.715479 23.576529 8.621538 0.000048 0.000269 -0.000193 df Au 7.191836 23.405248 13.035374 0.000018 -0.000291 -0.000122 df Au 10.662269 22.366084 19.259702 -0.000027 -0.000445 0.000495 df S 6.813659 23.679640 17.445737 0.000023 0.000573 -0.000115 df Au 18.882911 18.627951 13.101019 0.001569 -0.002002 0.003462 df C 6.525003 16.994544 4.907890 0.000206 -0.000027 0.000142 df C 14.016653 9.234226 3.890337 0.000013 -0.000011 0.000082 df C 9.659492 15.931382 21.824934 0.000195 0.000082 0.000184 df C 13.186496 6.133988 19.374744 0.000068 0.000179 0.000134 df C 4.443246 21.303412 18.317463 -0.000107 -0.000162 -0.000067 df C 6.451069 26.973246 7.960891 -0.000133 -0.000031 0.000130 df C 13.938103 17.971157 3.615649 0.000032 0.000198 -0.000070 df C 15.619531 24.259956 22.828648 -0.000914 -0.000630 -0.000188 df C 10.758605 29.393538 19.972641 0.000024 0.000059 -0.000082 df C 21.460600 28.952878 22.070375 -0.000008 0.000172 -0.000021 df C 23.155388 30.119509 5.070392 -0.000078 -0.000044 0.000078 df C 12.926181 28.488789 4.515238 0.000035 -0.000003 -0.000046 df C 21.188307 23.516531 3.845849 0.000091 0.000037 -0.000070 df C 29.278178 29.834960 8.701239 -0.000025 0.000125 -0.000152 df C 28.243664 29.874657 19.009201 0.000017 0.000022 -0.000042 df C 24.889886 19.168331 23.481366 0.000169 0.000396 0.000064 df C 31.776651 20.278732 20.690720 0.000048 -0.000113 0.000016 df C 25.531184 11.281411 22.489557 0.000583 0.000279 0.000290 df C 27.181298 8.551391 6.013935 -0.000011 -0.000065 -0.000092 df C 30.399931 18.926570 5.133470 0.000083 -0.000152 0.000027 df C 22.959691 14.476394 4.084524 -0.000034 0.000114 0.000007 df C 17.803501 3.883350 8.281025 -0.000095 -0.000012 -0.000001 df C 23.475873 5.021479 18.916552 -0.000077 0.000152 0.000124 df C 19.365355 15.049046 23.247900 0.000026 0.000264 -0.000025 df H 5.336655 15.676378 3.834569 -0.000105 0.000059 0.000004 df H 8.309738 17.315096 3.915318 -0.000018 -0.000072 -0.000054 df H 5.534522 18.796636 5.167980 -0.000006 0.000041 -0.000016 df H 12.572672 8.621438 2.533230 0.000008 -0.000001 0.000012 df H 15.683166 8.004923 3.764233 -0.000003 0.000000 -0.000009 df H 14.577173 11.189206 3.508053 -0.000029 0.000005 -0.000012 df H 11.723901 15.813619 21.737912 -0.000013 -0.000038 -0.000016 df H 8.922273 14.583243 23.218430 -0.000041 0.000035 -0.000012 df H 9.087145 17.862275 22.324825 -0.000036 -0.000022 -0.000006 df H 14.583195 4.662977 18.949756 -0.000025 -0.000058 -0.000007 df H 11.458686 5.275450 20.136770 0.000008 -0.000070 -0.000009 df H 13.983588 7.472391 20.736090 -0.000015 -0.000011 -0.000026 df H 4.227855 21.368531 20.378900 -0.000001 -0.000005 -0.000012 df H 5.011627 19.404989 17.719540 0.000030 -0.000004 0.000004 df H 2.659021 21.843849 17.409614 -0.000003 0.000004 0.000024 df H 4.699016 27.644617 8.843913 0.000044 -0.000026 -0.000009 df H 6.326982 27.208881 5.904116 0.000085 0.000043 0.000000 df H 8.073781 28.019811 8.708296 0.000070 0.000011 -0.000043 df H 13.299356 16.730137 5.146983 -0.000003 -0.000021 -0.000010 df H 15.769254 17.304311 2.906106 0.000025 -0.000027 0.000053 df H 12.551477 17.997561 2.073760 -0.000032 -0.000006 0.000028 df H 15.738538 25.799764 21.441445 0.000258 -0.000026 -0.000011 df H 17.523655 23.832326 23.534678 0.000169 0.000057 -0.000093 df H 14.386709 24.792846 24.409978 0.000126 -0.000041 0.000057 df H 11.586567 27.993608 21.250575 0.000010 -0.000036 -0.000007 df H 8.800205 28.861186 19.550060 0.000042 0.000018 -0.000036 df H 10.813815 31.277516 20.837128 -0.000006 -0.000011 -0.000051 df H 20.586161 30.382850 23.291704 -0.000054 -0.000060 -0.000018 df H 23.485977 28.800472 22.487389 -0.000010 -0.000075 -0.000020 df H 20.569455 27.112055 22.368446 0.000019 -0.000031 0.000018 df H 22.911896 31.942634 4.111630 0.000047 -0.000002 0.000008 df H 22.039982 28.669709 4.113220 0.000007 0.000033 -0.000014 df H 25.152030 29.566255 5.065211 0.000041 0.000021 0.000006 df H 11.002641 27.750898 4.287360 0.000013 0.000001 0.000000 df H 14.282772 27.052704 3.900237 0.000008 -0.000000 0.000004 df H 13.158424 30.221327 3.398600 -0.000001 -0.000002 -0.000011 df H 21.943243 24.753661 2.363170 0.000021 -0.000014 0.000041 df H 20.285114 24.624053 5.344923 -0.000035 -0.000018 0.000014 df H 19.796670 22.213281 3.032234 -0.000084 -0.000016 0.000068 df H 29.455392 30.035308 6.644970 -0.000023 0.000008 0.000031 df H 30.784012 30.913445 9.633476 -0.000058 0.000061 0.000069 df H 27.426116 30.507517 9.339579 -0.000022 0.000004 0.000038 df H 26.446654 30.413593 18.133636 -0.000023 0.000002 0.000023 df H 29.776867 31.081765 18.307948 -0.000028 -0.000003 0.000029 df H 28.117960 30.047555 21.071882 -0.000064 0.000003 0.000021 df H 23.663427 17.937586 24.613198 0.000029 -0.000109 -0.000048 df H 26.054830 20.316417 24.755378 -0.000079 -0.000015 0.000006 df H 26.090163 18.017127 22.238889 -0.000106 -0.000100 -0.000005 df H 32.393967 22.209913 20.260427 -0.000017 0.000028 0.000013 df H 33.310457 19.226530 21.607329 0.000019 0.000011 0.000003 df H 30.122372 20.352231 21.929896 -0.000038 0.000028 0.000010 df H 24.128449 9.765878 22.691344 -0.000228 0.000105 -0.000058 df H 24.619841 13.100881 22.839737 -0.000255 -0.000192 -0.000111 df H 27.092865 10.994494 23.823956 -0.000025 -0.000108 -0.000052 df H 26.136660 6.772196 6.216844 -0.000017 0.000034 -0.000002 df H 29.014176 8.205952 5.107912 0.000001 0.000013 0.000002 df H 26.070106 9.882130 4.887185 0.000021 -0.000003 0.000004 df H 30.754082 20.963420 4.979103 -0.000005 0.000019 0.000019 df H 28.464979 18.512282 4.529065 -0.000003 0.000048 0.000003 df H 31.757411 17.878722 3.966135 0.000026 0.000020 0.000016 df H 24.144379 14.545067 5.783741 0.000017 -0.000071 -0.000025 df H 22.773592 16.384879 3.296926 0.000004 -0.000047 -0.000018 df H 23.792346 13.207447 2.670398 0.000031 -0.000067 0.000019 df H 16.109746 4.933348 8.838339 -0.000028 0.000028 0.000024 df H 17.858879 2.049590 9.247768 -0.000062 0.000012 0.000015 df H 17.820890 3.588366 6.228412 0.000004 -0.000014 0.000034 df H 24.838081 6.444185 18.281429 -0.000019 -0.000052 -0.000039 df H 23.938152 3.173554 18.096643 -0.000026 -0.000044 -0.000005 df H 23.482429 4.888769 20.985968 -0.000012 -0.000090 -0.000006 df H 21.149210 15.307701 22.239794 -0.000024 -0.000101 0.000008 df H 19.654766 13.955225 24.987362 -0.000016 -0.000029 0.000010 df H 18.542596 16.903889 23.682473 -0.000015 -0.000057 0.000005 df binding energy -20.8378361Ha -567.02661eV -13076.201kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3238185Ha Electrostatic = 5.2413765Ha Exchange-correlation = 7.3488125Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4101288Ha ===================== Total DFT-D energy = -18979.0202461Ha Total Energy Binding E Time Iter Ef -18979.020246Ha -20.8378361Ha 109.2m 15 Df binding energy extrapolated to T=0K -20.8378361 Ha -567.02661 eV Evaluating last optimization step: Predicted energy change = -0.170E-04 Ha Actual energy change = -0.162E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.786994 11.110193 9.186490 2 S 7.637371 11.294396 11.321033 3 Au 8.894066 11.012891 4.564817 4 S 7.606738 11.234751 2.500301 5 Au 9.652938 12.739689 6.891316 6 Au 11.616548 14.011953 8.493946 7 Au 7.358749 13.475196 5.404935 8 Au 7.639079 8.189151 6.683221 9 Au 5.565815 9.270117 8.278024 10 Au 8.206906 5.838326 5.253757 11 Au 12.372905 11.806438 7.017443 12 Au 14.209929 10.508216 8.557375 13 Au 11.796950 14.065301 5.629538 14 Au 14.546339 10.402337 5.755252 15 Au 7.135305 11.044046 6.821760 16 S 4.348391 8.026281 9.925874 17 S 16.373349 9.537808 4.466755 18 Au 12.616284 8.729152 6.979097 19 Au 11.445693 10.173128 9.332176 20 S 12.086235 11.259063 11.447940 21 Au 11.677722 10.360916 4.669103 22 S 12.598673 11.437958 2.685671 23 Au 12.462939 6.436880 8.642298 24 S 11.713036 16.157760 4.427109 25 S 11.186190 15.883232 9.938287 26 Au 10.374103 6.869985 6.879968 27 S 14.195904 5.879566 10.200005 28 Au 12.724903 6.186667 5.776999 29 S 14.704043 5.161237 4.875500 30 S 16.440372 9.915462 9.346964 31 Au 8.225433 5.708175 8.064528 32 S 6.542645 4.066342 8.666006 33 S 6.714145 4.699019 3.745449 34 S 7.069205 15.517339 4.160604 35 Au 9.250089 8.299673 9.151333 36 S 9.045014 7.081894 11.240999 37 Au 9.742090 8.309049 4.507429 38 S 10.461356 7.048492 2.540572 39 Au 7.211797 13.410258 8.237917 40 Au 5.457093 9.461314 5.437439 41 S 3.718406 8.276138 4.266477 42 S 6.587951 15.635463 8.967479 43 Au 5.446049 6.050714 9.296103 44 Au 5.237370 6.514718 3.971415 45 Au 8.881055 15.718607 9.490267 46 Au 9.389572 15.819325 4.326415 47 Au 15.297708 7.924629 9.853616 48 Au 15.499353 7.360189 4.617553 49 Au 10.729601 5.081848 3.814104 50 S 10.954306 2.961982 4.827574 51 Au 10.804210 3.257928 7.149197 52 Au 10.140707 5.211924 10.299067 53 S 10.716971 3.070712 9.486148 54 Au 13.981936 12.833691 3.992239 55 S 15.747421 14.017542 5.018239 56 Au 15.369306 13.962289 7.331495 57 Au 13.623690 12.715204 10.416102 58 S 15.395352 14.073377 9.673201 59 Au 5.622495 11.818051 3.632650 60 S 3.553679 12.476162 4.562321 61 Au 3.805756 12.385524 6.898023 62 Au 5.642230 11.835622 10.191795 63 S 3.605633 12.530726 9.231886 64 Au 9.992406 9.857487 6.932760 65 C 3.452883 8.993125 2.597144 66 C 7.417293 4.886542 2.058678 67 C 5.111583 8.430524 11.549257 68 C 6.977993 3.245967 10.252673 69 C 2.351265 11.273280 9.693184 70 C 3.413759 14.273627 4.212722 71 C 7.375727 9.509927 1.913319 72 C 8.265500 12.837816 12.080400 73 C 5.693208 15.554391 10.569067 74 C 11.356461 15.321203 11.679139 75 C 12.253303 15.938558 2.683136 76 C 6.840240 15.075618 2.389361 77 C 11.212369 12.444412 2.035135 78 C 15.493345 15.787981 4.604497 79 C 14.945903 15.808988 10.059236 80 C 13.171160 10.143444 12.425804 81 C 16.815480 10.731043 10.949058 82 C 13.510521 5.969866 11.900961 83 C 14.383724 4.525201 3.182437 84 C 16.086951 10.015510 2.716515 85 C 12.149745 7.660578 2.161437 86 C 9.421207 2.054980 4.382130 87 C 12.422897 2.657252 10.010208 88 C 10.247705 7.963612 12.302259 89 H 2.824036 8.295582 2.029166 90 H 4.397324 9.162754 2.071897 91 H 2.928743 9.946752 2.734777 92 H 6.653171 4.562269 1.340527 93 H 8.299174 4.236023 1.991946 94 H 7.713908 5.921073 1.856382 95 H 6.204021 8.368207 11.503208 96 H 4.721464 7.717120 12.286664 97 H 4.808710 9.452309 11.813788 98 H 7.717094 2.467541 10.027779 99 H 6.063675 2.791648 10.655920 100 H 7.399796 3.954219 10.973066 101 H 2.237284 11.307740 10.784049 102 H 2.652039 10.268678 9.376777 103 H 1.407094 11.559267 9.212771 104 H 2.486612 14.628902 4.679997 105 H 3.348095 14.398320 3.124324 106 H 4.272461 14.827445 4.608232 107 H 7.037716 8.853207 2.723666 108 H 8.344730 9.157047 1.537845 109 H 6.641956 9.523899 1.097387 110 H 8.328476 13.652647 11.346324 111 H 9.273119 12.611524 12.454016 112 H 7.613119 13.119809 12.917204 113 H 6.131347 14.813579 11.245320 114 H 4.656868 15.272682 10.345446 115 H 5.722424 16.551349 11.026533 116 H 10.893727 16.077912 12.325439 117 H 12.428244 15.240554 11.899814 118 H 10.884887 14.347081 11.836872 119 H 12.124453 16.903314 2.175781 120 H 11.663056 15.171357 2.176622 121 H 13.309881 15.645788 2.680394 122 H 5.822347 14.685143 2.268773 123 H 7.558117 14.315674 2.063916 124 H 6.963138 15.992438 1.798462 125 H 11.611864 13.099073 1.250536 126 H 10.734420 13.030488 2.828411 127 H 10.475947 11.754762 1.604589 128 H 15.587122 15.894001 3.516367 129 H 16.290197 16.358690 5.097816 130 H 14.513275 16.143883 4.942292 131 H 13.994967 16.094180 9.595907 132 H 15.757240 16.447762 9.688149 133 H 14.879384 15.900481 11.150760 134 H 12.522146 9.492162 13.024744 135 H 13.787622 10.750985 13.099982 136 H 13.806320 9.534253 11.768313 137 H 17.142149 11.752980 10.721356 138 H 17.627135 10.174241 11.434106 139 H 15.940073 10.769937 11.604801 140 H 12.768225 5.167880 12.007742 141 H 13.028259 6.932688 12.086268 142 H 14.336927 5.818035 12.607095 143 H 13.830925 3.583692 3.289812 144 H 15.353641 4.342403 2.702991 145 H 13.795706 5.229398 2.586187 146 H 16.274359 11.093364 2.634828 147 H 15.063018 9.796277 2.396678 148 H 16.805298 9.461012 2.098788 149 H 12.776655 7.696918 3.060624 150 H 12.051266 8.670505 1.744658 151 H 12.590367 6.989080 1.413114 152 H 8.524910 2.610615 4.677048 153 H 9.450512 1.084596 4.893708 154 H 9.430409 1.898881 3.295934 155 H 13.143746 3.410116 9.674115 156 H 12.667525 1.679373 9.576331 157 H 12.426366 2.587025 11.105296 158 H 11.191680 8.100487 11.768792 159 H 10.400854 7.384787 13.222743 160 H 9.812319 8.945153 12.532225 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.179E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.148803 Norm of Displacement of Cartesian Coordinates: 0.137706 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 248 -18979.0202461 -0.0000162 0.000355 0.035121 Step 248 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.162004E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.355242E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.351208E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.609949Ha -20.4275392Ha 1.49E-02 109.2m 1 Ef -18978.602840Ha -20.4204298Ha 1.16E-02 109.3m 2 Ef -18978.610918Ha -20.4285079Ha 2.56E-03 109.3m 3 Ef -18978.610189Ha -20.4277788Ha 1.24E-03 109.3m 4 Ef -18978.610080Ha -20.4276697Ha 8.59E-04 109.3m 5 Ef -18978.610039Ha -20.4276290Ha 5.96E-04 109.3m 6 Ef -18978.610030Ha -20.4276201Ha 9.15E-05 109.4m 7 Ef -18978.610050Ha -20.4276398Ha 4.01E-05 109.4m 8 Ef -18978.610055Ha -20.4276447Ha 1.94E-05 109.4m 9 Ef -18978.610056Ha -20.4276462Ha 1.11E-05 109.4m 10 Ef -18978.610057Ha -20.4276469Ha 6.43E-06 109.4m 11 Ef -18978.610058Ha -20.4276476Ha 2.55E-06 109.5m 12 Ef -18978.610058Ha -20.4276479Ha 1.17E-06 109.5m 13 Ef -18978.610058Ha -20.4276481Ha 7.15E-07 109.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16869Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.12000Ha -3.265eV 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 16.606928 20.997456 17.362464 0.000139 0.000016 0.000178 df S 14.430730 21.339244 21.394844 0.000487 0.000511 -0.000149 df Au 16.805203 20.812399 8.627314 -0.000401 0.000192 0.000120 df S 14.375426 21.229313 4.725139 0.000136 -0.000179 -0.000126 df Au 18.240356 24.076856 13.021103 -0.000681 -0.000133 -0.000408 df Au 21.949725 26.484343 16.046173 0.000120 0.002327 0.001027 df Au 13.904661 25.466627 10.214216 -0.000331 0.002016 0.000036 df Au 14.434419 15.478078 12.631200 0.000008 -0.000312 0.000091 df Au 10.515883 17.518433 15.645393 -0.003829 -0.002618 -0.000263 df Au 15.511672 11.035124 9.932562 -0.004171 -0.003019 -0.000097 df Au 23.381038 22.314982 13.260504 0.000645 -0.000071 -0.000728 df Au 26.851845 19.859519 16.166685 -0.006369 0.001643 -0.000833 df Au 22.289730 26.584582 10.635995 -0.000928 -0.002115 0.000717 df Au 27.484970 19.661196 10.872823 0.005906 -0.001306 0.000991 df Au 13.483319 20.870853 12.893333 0.000394 0.000865 -0.001054 df S 8.214022 15.162501 18.754291 -0.000154 -0.000264 -0.000003 df S 30.927579 18.023524 8.427721 -0.000229 0.000174 -0.000092 df Au 23.840194 16.497531 13.184587 0.000685 0.000979 -0.000626 df Au 21.628505 19.224321 17.631931 -0.000340 0.000041 -0.000235 df S 22.836769 21.279104 21.628096 0.000052 -0.000362 -0.000169 df Au 22.068954 19.584485 8.821480 -0.000486 -0.000249 -0.000254 df S 23.804157 21.622443 5.072618 0.000291 0.000121 -0.000107 df Au 23.558425 12.171198 16.333041 0.004089 -0.001643 0.001521 df S 22.137747 30.536499 8.362685 0.000099 -0.000321 -0.000430 df S 21.135280 30.014577 18.785526 0.000509 0.000620 -0.000392 df Au 19.605599 12.985562 13.007684 -0.001090 -0.000207 -0.001093 df S 26.829291 11.114221 19.280678 0.000375 -0.000501 -0.000549 df Au 24.044848 11.685674 10.920141 -0.004477 0.002032 -0.000598 df S 27.786154 9.749429 9.219710 -0.000082 0.000144 0.000198 df S 31.066821 18.742039 17.662968 0.000204 -0.000013 -0.000127 df Au 15.544751 10.789750 15.242595 0.004182 0.003090 0.000091 df S 12.367185 7.681330 16.373987 0.000249 0.000120 -0.000084 df S 12.688515 8.881935 7.085067 -0.000018 -0.000019 0.000011 df S 13.361483 29.325876 7.863244 -0.000112 0.000280 0.000094 df Au 17.474965 15.688484 17.294072 -0.000030 -0.000165 -0.000357 df S 17.114424 13.380988 21.240355 0.000067 -0.000106 0.000014 df Au 18.414229 15.703944 8.523195 0.000083 -0.000017 -0.000266 df S 19.774987 13.319416 4.808320 0.000015 -0.000189 0.000200 df Au 13.623902 25.343910 15.568946 0.000185 -0.001682 0.000099 df Au 10.311463 17.880321 10.276778 0.003653 0.002762 0.000031 df S 7.028766 15.638372 8.065203 0.000216 0.000025 -0.000295 df S 12.446725 29.549259 16.948685 -0.000335 0.000130 0.000405 df Au 10.291247 11.428959 17.564490 -0.000238 0.000127 -0.000261 df Au 9.897780 12.311095 7.510515 -0.000004 0.000012 0.000062 df Au 16.780266 29.702544 17.940619 0.000238 -0.000408 -0.000431 df Au 17.747148 29.896197 8.175673 0.000017 -0.000226 -0.000043 df Au 28.909880 14.981462 18.626663 -0.000090 0.000126 0.000006 df Au 29.282802 13.906504 8.722405 0.000048 -0.000161 -0.000027 df Au 20.278001 9.598888 7.210702 0.000066 0.000112 -0.000082 df S 20.696854 5.589273 9.119156 -0.000166 -0.000061 0.000125 df Au 20.424356 6.146688 13.506530 0.000005 -0.000086 -0.000075 df Au 19.184279 9.849050 19.456737 0.000017 -0.000000 -0.000004 df S 20.266094 5.799508 17.923101 0.000154 0.000057 0.000007 df Au 26.420042 24.259368 7.542240 -0.000054 -0.000042 0.000000 df S 29.758093 26.495273 9.480382 0.000066 -0.000153 0.000104 df Au 29.044141 26.389369 13.852010 -0.000086 0.000130 -0.000149 df Au 25.743895 24.030207 19.678457 -0.000093 0.000305 0.000241 df S 29.093791 26.597797 18.278358 0.000131 -0.000226 0.000013 df Au 10.627920 22.334317 6.864961 -0.000083 0.000029 0.000010 df S 6.720775 23.580507 8.623162 0.000185 0.000220 -0.000186 df Au 7.187661 23.414350 13.037806 -0.000122 -0.000190 -0.000121 df Au 10.659002 22.360768 19.262077 -0.000106 -0.000573 0.000611 df S 6.811909 23.680923 17.448638 0.000119 0.000656 -0.000190 df Au 18.882793 18.630359 13.101315 0.001632 -0.002113 0.003529 df C 6.525501 16.992568 4.911068 0.000145 -0.000082 0.000216 df C 14.016842 9.235792 3.896851 0.000041 0.000028 0.000040 df C 9.654424 15.925670 21.823545 0.000240 0.000069 0.000238 df C 13.191653 6.128115 19.371237 0.000102 -0.000006 0.000215 df C 4.440291 21.303863 18.317019 -0.000124 -0.000237 -0.000098 df C 6.458555 26.975888 7.956919 -0.000041 -0.000139 0.000120 df C 13.937119 17.968579 3.621178 0.000028 0.000277 -0.000007 df C 15.612928 24.256950 22.834583 -0.000878 -0.000365 -0.000220 df C 10.751531 29.395204 19.972268 0.000100 0.000111 -0.000106 df C 21.459101 28.943241 22.072265 -0.000103 0.000187 -0.000000 df C 23.159916 30.118300 5.066779 0.000125 -0.000086 -0.000091 df C 12.931744 28.488438 4.516114 0.000062 -0.000021 -0.000034 df C 21.180891 23.520908 3.844541 -0.000004 0.000134 -0.000076 df C 29.278931 29.841690 8.701067 -0.000049 0.000158 -0.000057 df C 28.243606 29.876364 19.013725 0.000052 0.000104 -0.000021 df C 24.886550 19.175366 23.481274 0.000196 0.000389 -0.000043 df C 31.774803 20.287823 20.688096 0.000070 -0.000172 -0.000050 df C 25.529559 11.283598 22.493354 0.000516 0.000213 0.000273 df C 27.181590 8.537369 6.023880 0.000007 -0.000104 -0.000113 df C 30.375452 18.920196 5.120774 0.000095 -0.000153 0.000060 df C 22.965026 14.476431 4.090119 0.000011 0.000060 -0.000024 df C 17.796018 3.882245 8.277778 -0.000086 0.000065 0.000014 df C 23.490436 5.016808 18.907594 -0.000211 0.000161 0.000064 df C 19.388717 15.053505 23.239092 0.000037 0.000235 0.000058 df H 5.340603 15.672458 3.836305 -0.000077 0.000056 -0.000015 df H 8.310125 17.317297 3.919593 -0.000010 -0.000039 -0.000043 df H 5.531531 18.792719 5.171284 0.000004 0.000034 -0.000016 df H 12.572003 8.624849 2.539838 0.000013 -0.000001 0.000008 df H 15.681693 8.004253 3.770217 -0.000014 -0.000023 -0.000009 df H 14.579613 11.190196 3.515098 -0.000028 0.000002 -0.000006 df H 11.718801 15.806734 21.738002 -0.000022 -0.000036 -0.000024 df H 8.914771 14.578528 23.216577 -0.000050 0.000063 -0.000018 df H 9.082875 17.857060 22.322529 -0.000045 -0.000014 -0.000009 df H 14.589955 4.659528 18.943963 -0.000041 -0.000025 -0.000018 df H 11.464550 5.267551 20.132409 -0.000002 -0.000045 -0.000007 df H 13.987148 7.466367 20.733684 -0.000036 0.000003 -0.000021 df H 4.224126 21.367430 20.378514 -0.000019 0.000010 0.000011 df H 5.008921 19.405970 17.717684 0.000041 -0.000012 0.000019 df H 2.656243 21.845474 17.409536 -0.000016 0.000012 0.000051 df H 4.706392 27.650039 8.837802 0.000034 0.000000 -0.000011 df H 6.335237 27.208846 5.899750 0.000067 0.000058 -0.000007 df H 8.080992 28.023274 8.703850 0.000060 0.000029 -0.000027 df H 13.299035 16.730075 5.154842 -0.000004 -0.000022 -0.000012 df H 15.767451 17.299902 2.911076 0.000022 -0.000036 0.000032 df H 12.549405 17.992770 2.080175 -0.000038 -0.000020 0.000021 df H 15.733678 25.797299 21.448350 0.000274 -0.000072 -0.000022 df H 17.515513 23.829561 23.545103 0.000151 0.000043 -0.000025 df H 14.376916 24.786430 24.414577 0.000179 -0.000096 0.000116 df H 11.578775 27.996554 21.252136 0.000003 -0.000065 -0.000010 df H 8.794564 28.860147 19.546432 0.000042 0.000019 -0.000038 df H 10.802199 31.279648 20.835842 -0.000045 -0.000011 -0.000072 df H 20.588908 30.371837 23.298246 -0.000029 -0.000038 -0.000013 df H 23.484670 28.785619 22.486867 0.000014 -0.000109 0.000008 df H 20.565819 27.102883 22.366643 0.000062 -0.000050 0.000007 df H 22.918661 31.941153 4.106907 0.000015 -0.000005 0.000010 df H 22.042000 28.669535 4.110992 -0.000026 0.000034 0.000002 df H 25.155477 29.561919 5.063220 -0.000007 0.000024 0.000026 df H 11.008857 27.749017 4.287170 -0.000001 -0.000010 -0.000002 df H 14.289723 27.052830 3.902928 0.000009 -0.000008 -0.000011 df H 13.163750 30.220213 3.398166 0.000004 -0.000002 -0.000028 df H 21.932124 24.757043 2.359154 0.000005 -0.000037 0.000007 df H 20.277719 24.628121 5.343758 -0.000026 -0.000046 0.000020 df H 19.791000 22.214295 3.033542 -0.000037 -0.000029 0.000057 df H 29.455524 30.043367 6.644787 -0.000005 0.000019 0.000013 df H 30.786202 30.918598 9.632696 -0.000037 0.000045 0.000025 df H 27.427343 30.514663 9.340280 -0.000029 -0.000007 0.000018 df H 26.447051 30.416685 18.138081 -0.000028 -0.000006 0.000032 df H 29.777114 31.085475 18.316868 -0.000040 -0.000003 0.000043 df H 28.115863 30.043640 21.076718 -0.000073 -0.000033 0.000021 df H 23.660197 17.944492 24.613425 -0.000014 -0.000144 0.000012 df H 26.047519 20.326733 24.756097 -0.000111 0.000004 0.000052 df H 26.090065 18.024294 22.241896 -0.000137 -0.000088 -0.000008 df H 32.394171 22.217891 20.255605 -0.000027 0.000052 0.000032 df H 33.306555 19.235531 21.607937 -0.000002 0.000009 0.000019 df H 30.119518 20.365424 21.925799 -0.000039 0.000053 0.000017 df H 24.126450 9.768176 22.693270 -0.000219 0.000116 -0.000033 df H 24.618148 13.103219 22.842705 -0.000276 -0.000146 -0.000112 df H 27.089562 10.996569 23.829729 -0.000034 -0.000096 -0.000046 df H 26.140106 6.756988 6.232998 -0.000031 0.000031 0.000009 df H 29.014729 8.192591 5.118255 -0.000010 0.000028 0.000012 df H 26.067625 9.862991 4.893792 0.000028 0.000000 -0.000005 df H 30.729237 20.956656 4.960986 -0.000021 0.000019 0.000012 df H 28.438420 18.504929 4.523711 0.000009 0.000043 0.000015 df H 31.728677 17.869693 3.950907 0.000018 0.000015 0.000001 df H 24.150418 14.546671 5.788858 0.000006 -0.000037 -0.000006 df H 22.777183 16.384491 3.301665 -0.000008 -0.000031 -0.000032 df H 23.797101 13.207517 2.675776 -0.000009 -0.000033 0.000009 df H 16.104492 4.934653 8.837091 -0.000013 0.000018 0.000004 df H 17.848598 2.047086 9.241989 -0.000051 0.000003 -0.000006 df H 17.811810 3.589316 6.224789 0.000004 -0.000022 0.000017 df H 24.852308 6.438324 18.269242 -0.000032 -0.000094 -0.000044 df H 23.950846 3.168170 18.088164 0.000004 -0.000040 -0.000013 df H 23.501536 4.885790 20.977131 -0.000012 -0.000079 0.000003 df H 21.167490 15.321549 22.224341 0.000024 -0.000038 0.000016 df H 19.689887 13.958520 24.975966 0.000049 -0.000018 0.000032 df H 18.559961 16.904367 23.679206 -0.000006 -0.000034 -0.000027 df binding energy -20.8378637Ha -567.02736eV -13076.218kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3338168Ha Electrostatic = 5.2514960Ha Exchange-correlation = 7.3487503Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102156Ha ===================== Total DFT-D energy = -18979.0202737Ha Total Energy Binding E Time Iter Ef -18979.020274Ha -20.8378637Ha 109.6m 15 Df binding energy extrapolated to T=0K -20.8378637 Ha -567.02736 eV Evaluating last optimization step: Predicted energy change = -0.179E-04 Ha Actual energy change = -0.276E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.788008 11.111375 9.187820 2 S 7.636414 11.292242 11.321664 3 Au 8.892930 11.013447 4.565378 4 S 7.607148 11.234069 2.500436 5 Au 9.652381 12.740923 6.890471 6 Au 11.615294 14.014911 8.491269 7 Au 7.358030 13.476358 5.405130 8 Au 7.638365 8.190646 6.684143 9 Au 5.564766 9.270356 8.279185 10 Au 8.208423 5.839536 5.256086 11 Au 12.372712 11.808580 7.017156 12 Au 14.209384 10.509205 8.555041 13 Au 11.795217 14.067955 5.628326 14 Au 14.544420 10.404257 5.753650 15 Au 7.135065 11.044380 6.822858 16 S 4.346673 8.023650 9.924343 17 S 16.366170 9.537638 4.459758 18 Au 12.615688 8.730117 6.976983 19 Au 11.445312 10.173073 9.330416 20 S 12.084698 11.260417 11.445095 21 Au 11.678387 10.363663 4.668126 22 S 12.596617 11.442104 2.684314 23 Au 12.466582 6.440720 8.643073 24 S 11.714791 16.159220 4.425342 25 S 11.184309 15.883030 9.940872 26 Au 10.374836 6.871663 6.883370 27 S 14.197449 5.881393 10.202895 28 Au 12.723986 6.183792 5.778690 29 S 14.703800 5.159176 4.878861 30 S 16.439853 9.917860 9.346840 31 Au 8.225928 5.709690 8.066034 32 S 6.544432 4.064785 8.664741 33 S 6.714473 4.700118 3.749256 34 S 7.070592 15.518585 4.161050 35 Au 9.247353 8.301988 9.151629 36 S 9.056563 7.080914 11.239912 37 Au 9.744390 8.310169 4.510281 38 S 10.464472 7.048332 2.544454 39 Au 7.209458 13.411420 8.238731 40 Au 5.456591 9.461858 5.438237 41 S 3.719463 8.275470 4.267922 42 S 6.586523 15.636794 8.968858 43 Au 5.445893 6.047945 9.294728 44 Au 5.237680 6.514751 3.974393 45 Au 8.879734 15.717910 9.493767 46 Au 9.391387 15.820386 4.326380 47 Au 15.298450 7.927848 9.856805 48 Au 15.495792 7.359005 4.615698 49 Au 10.730656 5.079513 3.815739 50 S 10.952303 2.957716 4.825650 51 Au 10.808104 3.252687 7.147348 52 Au 10.151883 5.211893 10.296062 53 S 10.724355 3.068967 9.484497 54 Au 13.980884 12.837505 3.991181 55 S 15.747305 14.020695 5.016802 56 Au 15.369498 13.964653 7.330168 57 Au 13.623082 12.716238 10.413391 58 S 15.395771 14.074948 9.672490 59 Au 5.624053 11.818811 3.632781 60 S 3.556481 12.478267 4.563181 61 Au 3.803547 12.390341 6.899310 62 Au 5.640501 11.832809 10.193052 63 S 3.604707 12.531405 9.233422 64 Au 9.992344 9.858761 6.932917 65 C 3.453146 8.992080 2.598825 66 C 7.417393 4.887370 2.062125 67 C 5.108901 8.427501 11.548523 68 C 6.980722 3.242859 10.250817 69 C 2.349701 11.273519 9.692949 70 C 3.417720 14.275025 4.210620 71 C 7.375206 9.508562 1.916245 72 C 8.262006 12.836225 12.083541 73 C 5.689465 15.555272 10.568869 74 C 11.355667 15.316103 11.680140 75 C 12.255700 15.937918 2.681224 76 C 6.843184 15.075432 2.389824 77 C 11.208445 12.446728 2.034443 78 C 15.493743 15.791542 4.604406 79 C 14.945873 15.809891 10.061630 80 C 13.169395 10.147167 12.425755 81 C 16.814502 10.735854 10.947669 82 C 13.509661 5.971023 11.902970 83 C 14.383878 4.517781 3.187700 84 C 16.073997 10.012137 2.709797 85 C 12.152569 7.660597 2.164398 86 C 9.417247 2.054396 4.380412 87 C 12.430603 2.654781 10.005468 88 C 10.260067 7.965972 12.297598 89 H 2.826125 8.293508 2.030085 90 H 4.397529 9.163919 2.074159 91 H 2.927160 9.944679 2.736525 92 H 6.652817 4.564074 1.344024 93 H 8.298395 4.235668 1.995113 94 H 7.715199 5.921597 1.860110 95 H 6.201323 8.364564 11.503255 96 H 4.717494 7.714625 12.285683 97 H 4.806450 9.449549 11.812574 98 H 7.720672 2.465716 10.024714 99 H 6.066779 2.787468 10.653612 100 H 7.401680 3.951031 10.971793 101 H 2.235311 11.307157 10.783845 102 H 2.650607 10.269197 9.375795 103 H 1.405623 11.560127 9.212730 104 H 2.490515 14.631771 4.676763 105 H 3.352463 14.398301 3.122013 106 H 4.276277 14.829278 4.605879 107 H 7.037546 8.853175 2.727825 108 H 8.343776 9.154714 1.540475 109 H 6.640859 9.521364 1.100781 110 H 8.325904 13.651343 11.349978 111 H 9.268810 12.610060 12.459532 112 H 7.607936 13.116414 12.919638 113 H 6.127224 14.815138 11.246146 114 H 4.653883 15.272132 10.343526 115 H 5.716278 16.552477 11.025853 116 H 10.895181 16.072084 12.328901 117 H 12.427552 15.232694 11.899538 118 H 10.882963 14.342228 11.835918 119 H 12.128033 16.902530 2.173282 120 H 11.664124 15.171265 2.175443 121 H 13.311705 15.643494 2.679341 122 H 5.825636 14.684148 2.268673 123 H 7.561796 14.315741 2.065341 124 H 6.965957 15.991848 1.798232 125 H 11.605980 13.100863 1.248411 126 H 10.730507 13.032640 2.827795 127 H 10.472946 11.755298 1.605281 128 H 15.587192 15.898265 3.516270 129 H 16.291356 16.361417 5.097403 130 H 14.513925 16.147664 4.942663 131 H 13.995177 16.095816 9.598259 132 H 15.757370 16.449725 9.692869 133 H 14.878274 15.898409 11.153319 134 H 12.520437 9.495816 13.024863 135 H 13.783753 10.756444 13.100363 136 H 13.806268 9.538045 11.769905 137 H 17.142257 11.757201 10.718805 138 H 17.625070 10.179005 11.434428 139 H 15.938562 10.776918 11.602633 140 H 12.767167 5.169096 12.008761 141 H 13.027363 6.933925 12.087839 142 H 14.335179 5.819134 12.610149 143 H 13.832748 3.575644 3.298360 144 H 15.353934 4.335333 2.708464 145 H 13.794393 5.219270 2.589683 146 H 16.261212 11.089785 2.625241 147 H 15.048964 9.792387 2.393845 148 H 16.790093 9.456234 2.090730 149 H 12.779851 7.697767 3.063332 150 H 12.053166 8.670299 1.747166 151 H 12.592883 6.989117 1.415960 152 H 8.522130 2.611306 4.676387 153 H 9.445071 1.083271 4.890650 154 H 9.425604 1.899384 3.294017 155 H 13.151275 3.407014 9.667666 156 H 12.674242 1.676523 9.571844 157 H 12.436477 2.585449 11.100620 158 H 11.201354 8.107814 11.760615 159 H 10.419440 7.386531 13.216712 160 H 9.821508 8.945406 12.530496 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.147E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.048130 Norm of Displacement of Cartesian Coordinates: 0.063464 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 249 -18979.0202737 -0.0000276 0.000380 0.016196 Step 249 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.275904E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.380251E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.161959E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610029Ha -20.4276191Ha 1.49E-02 109.7m 1 Ef -18978.602860Ha -20.4204500Ha 1.16E-02 109.7m 2 Ef -18978.610935Ha -20.4285253Ha 2.56E-03 109.7m 3 Ef -18978.610204Ha -20.4277940Ha 1.24E-03 109.7m 4 Ef -18978.610098Ha -20.4276876Ha 8.63E-04 109.8m 5 Ef -18978.610057Ha -20.4276467Ha 6.01E-04 109.8m 6 Ef -18978.610048Ha -20.4276375Ha 9.14E-05 109.8m 7 Ef -18978.610068Ha -20.4276575Ha 3.97E-05 109.8m 8 Ef -18978.610072Ha -20.4276622Ha 1.90E-05 109.8m 9 Ef -18978.610074Ha -20.4276636Ha 1.10E-05 109.9m 10 Ef -18978.610074Ha -20.4276643Ha 6.53E-06 109.9m 11 Ef -18978.610075Ha -20.4276652Ha 2.53E-06 109.9m 12 Ef -18978.610076Ha -20.4276656Ha 1.12E-06 109.9m 13 Ef -18978.610076Ha -20.4276658Ha 6.85E-07 109.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16869Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11998Ha -3.265eV 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 16.609370 20.998325 17.361676 0.000216 -0.000005 0.000100 df S 14.431858 21.340830 21.394593 0.000295 0.000207 -0.000222 df Au 16.807923 20.813268 8.627137 -0.000416 0.000195 0.000073 df S 14.376567 21.230324 4.726759 0.000103 -0.000124 -0.000039 df Au 18.240466 24.076801 13.020367 -0.000669 -0.000130 -0.000415 df Au 21.950298 26.483019 16.043968 0.000122 0.002194 0.000889 df Au 13.904901 25.466679 10.215099 -0.000340 0.002061 -0.000070 df Au 14.435151 15.477430 12.631418 -0.000019 -0.000287 0.000069 df Au 10.515913 17.516135 15.646181 -0.003852 -0.002681 -0.000195 df Au 15.512951 11.034604 9.933132 -0.004176 -0.003018 -0.000108 df Au 23.381796 22.314814 13.259545 0.000669 -0.000109 -0.000646 df Au 26.852495 19.859374 16.164775 -0.006456 0.001654 -0.000836 df Au 22.289241 26.584993 10.634294 -0.000960 -0.002028 0.000616 df Au 27.485553 19.661664 10.870038 0.005894 -0.001327 0.000930 df Au 13.484028 20.868984 12.893009 0.000394 0.000811 -0.001085 df S 8.212678 15.161585 18.754292 -0.000174 -0.000188 0.000062 df S 30.928750 18.025734 8.425120 -0.000223 0.000157 -0.000066 df Au 23.840372 16.498555 13.182328 0.000639 0.001075 -0.000598 df Au 21.630474 19.223134 17.630835 -0.000288 0.000023 -0.000250 df S 22.838061 21.279710 21.625154 0.000021 -0.000329 -0.000198 df Au 22.073406 19.585459 8.819617 -0.000368 -0.000220 -0.000264 df S 23.803668 21.625676 5.070275 0.000238 0.000083 -0.000092 df Au 23.561082 12.173800 16.332844 0.004070 -0.001586 0.001492 df S 22.137255 30.538360 8.365893 0.000010 -0.000349 -0.000282 df S 21.134194 30.013122 18.785448 0.000388 0.000713 -0.000396 df Au 19.606947 12.984571 13.009420 -0.001148 -0.000192 -0.001041 df S 26.831759 11.116151 19.281049 0.000433 -0.000517 -0.000499 df Au 24.045411 11.684027 10.918944 -0.004438 0.001944 -0.000664 df S 27.787008 9.751257 9.215374 -0.000104 0.000075 0.000145 df S 31.067269 18.745105 17.665728 0.000185 -0.000061 -0.000058 df Au 15.545000 10.789946 15.242683 0.004230 0.003128 0.000110 df S 12.365712 7.680797 16.370414 0.000193 0.000152 -0.000019 df S 12.688703 8.880483 7.087492 -0.000115 0.000053 0.000094 df S 13.361234 29.326008 7.865637 -0.000139 0.000247 0.000126 df Au 17.476868 15.689712 17.293509 0.000007 -0.000158 -0.000318 df S 17.106285 13.379895 21.235871 0.000037 -0.000083 -0.000061 df Au 18.417120 15.704913 8.526503 0.000067 0.000011 -0.000166 df S 19.772806 13.319994 4.809644 0.000055 -0.000105 0.000152 df Au 13.623097 25.341933 15.571099 0.000139 -0.001694 0.000216 df Au 10.312723 17.877012 10.277123 0.003633 0.002708 0.000011 df S 7.030210 15.634810 8.067400 0.000376 -0.000067 -0.000277 df S 12.446797 29.549267 16.947852 -0.000315 0.000185 0.000325 df Au 10.290790 11.427767 17.562272 -0.000161 0.000028 -0.000357 df Au 9.898644 12.308951 7.512533 -0.000034 0.000050 0.000085 df Au 16.780138 29.700351 17.941907 0.000322 -0.000434 -0.000356 df Au 17.747162 29.897367 8.178257 0.000084 -0.000223 -0.000036 df Au 28.911365 14.984903 18.629169 -0.000024 0.000236 -0.000014 df Au 29.283036 13.909073 8.717849 0.000071 -0.000084 -0.000033 df Au 20.277667 9.598263 7.211783 0.000057 0.000032 -0.000018 df S 20.699247 5.589371 9.121176 -0.000172 -0.000063 0.000140 df Au 20.423980 6.146775 13.508134 -0.000004 -0.000100 -0.000087 df Au 19.179120 9.847429 19.456986 -0.000030 -0.000001 0.000012 df S 20.264049 5.798312 17.924441 0.000115 0.000050 -0.000014 df Au 26.420435 24.262440 7.540291 -0.000010 -0.000021 0.000037 df S 29.760622 26.496096 9.477396 0.000077 -0.000061 0.000058 df Au 29.047518 26.389615 13.849274 -0.000079 0.000101 -0.000193 df Au 25.746045 24.030296 19.674935 -0.000109 0.000275 0.000200 df S 29.096596 26.598952 18.276099 0.000186 -0.000179 0.000050 df Au 10.630523 22.333698 6.868305 -0.000018 0.000085 -0.000054 df S 6.723826 23.577865 8.628381 0.000254 0.000131 -0.000131 df Au 7.183992 23.419091 13.043590 -0.000207 -0.000126 -0.000073 df Au 10.659352 22.363633 19.263829 -0.000138 -0.000487 0.000564 df S 6.810956 23.683125 17.454111 0.000146 0.000544 -0.000204 df Au 18.883735 18.630383 13.100740 0.001615 -0.002152 0.003531 df C 6.525256 16.989205 4.913461 0.000025 -0.000095 0.000189 df C 14.016935 9.233218 3.898645 0.000056 0.000047 -0.000010 df C 9.653333 15.924558 21.823043 0.000177 0.000025 0.000194 df C 13.190355 6.122485 19.365006 0.000127 -0.000146 0.000202 df C 4.439521 21.306887 18.323668 -0.000090 -0.000190 -0.000086 df C 6.459465 26.971582 7.953950 0.000065 -0.000160 0.000053 df C 13.938326 17.969180 3.623255 0.000014 0.000224 0.000054 df C 15.614724 24.260808 22.835338 -0.000451 0.000003 -0.000158 df C 10.751469 29.397564 19.971853 0.000123 0.000097 -0.000085 df C 21.460615 28.940554 22.071759 -0.000162 0.000112 0.000013 df C 23.160585 30.121379 5.069504 0.000218 -0.000108 -0.000165 df C 12.932489 28.488685 4.518348 0.000057 -0.000033 -0.000011 df C 21.178393 23.521681 3.842287 -0.000090 0.000148 -0.000042 df C 29.283830 29.842790 8.699679 -0.000055 0.000127 0.000054 df C 28.245393 29.877297 19.011725 0.000049 0.000128 0.000011 df C 24.885663 19.174240 23.479129 0.000131 0.000216 -0.000092 df C 31.772706 20.291722 20.690862 0.000053 -0.000143 -0.000073 df C 25.531062 11.281950 22.493454 0.000244 0.000078 0.000153 df C 27.180527 8.537417 6.020865 0.000012 -0.000091 -0.000090 df C 30.375540 18.924053 5.118764 0.000087 -0.000083 0.000091 df C 22.961467 14.476552 4.085198 0.000046 -0.000017 -0.000032 df C 17.800118 3.879371 8.280735 -0.000025 0.000073 0.000038 df C 23.489491 5.019680 18.908718 -0.000268 0.000039 0.000012 df C 19.376585 15.049656 23.241228 -0.000016 0.000135 0.000054 df H 5.344272 15.666833 3.837279 -0.000028 0.000041 -0.000017 df H 8.310016 17.318219 3.923578 0.000004 -0.000007 -0.000026 df H 5.527922 18.787350 5.174195 0.000034 0.000022 -0.000012 df H 12.571379 8.624011 2.541595 0.000013 -0.000001 -0.000005 df H 15.680224 7.999542 3.771990 -0.000016 -0.000028 -0.000008 df H 14.582364 11.186883 3.517135 -0.000011 0.000001 -0.000001 df H 11.717700 15.804925 21.737464 -0.000017 -0.000013 -0.000022 df H 8.913316 14.578202 23.216627 -0.000046 0.000061 -0.000017 df H 9.083250 17.856535 22.321595 -0.000018 -0.000001 -0.000015 df H 14.588932 4.655141 18.934953 -0.000029 0.000018 -0.000024 df H 11.463040 5.261456 20.124978 -0.000009 0.000003 -0.000008 df H 13.985909 7.458786 20.729433 -0.000038 0.000016 -0.000014 df H 4.223928 21.370839 20.385220 -0.000025 0.000013 0.000014 df H 5.007305 19.408755 17.724238 0.000035 -0.000007 0.000011 df H 2.655334 21.848815 17.416589 -0.000017 0.000016 0.000039 df H 4.706792 27.647281 8.832896 0.000020 0.000041 -0.000012 df H 6.335663 27.199594 5.896254 0.000031 0.000057 -0.000007 df H 8.080711 28.022003 8.699219 0.000030 0.000033 0.000005 df H 13.301435 16.730656 5.157318 -0.000004 -0.000010 -0.000014 df H 15.768198 17.301157 2.911349 0.000012 -0.000029 -0.000003 df H 12.549891 17.993269 2.082840 -0.000022 -0.000015 -0.000003 df H 15.735353 25.800129 21.448101 0.000153 -0.000066 -0.000016 df H 17.515152 23.832359 23.550245 0.000063 0.000009 0.000039 df H 14.374798 24.789944 24.412498 0.000133 -0.000108 0.000119 df H 11.579300 28.000556 21.253082 -0.000004 -0.000056 -0.000007 df H 8.794474 28.861332 19.547258 0.000015 0.000004 -0.000019 df H 10.801625 31.282859 20.833706 -0.000050 -0.000001 -0.000059 df H 20.591305 30.368868 23.298745 0.000008 -0.000010 -0.000007 df H 23.486638 28.784229 22.485003 0.000032 -0.000082 0.000031 df H 20.568425 27.099708 22.366126 0.000070 -0.000050 -0.000002 df H 22.916994 31.943803 4.109404 0.000006 0.000008 0.000004 df H 22.044427 28.670931 4.114188 -0.000032 0.000028 0.000009 df H 25.156650 29.567206 5.066520 -0.000038 0.000021 0.000028 df H 11.010311 27.747512 4.288944 -0.000004 -0.000015 -0.000003 df H 14.291897 27.054501 3.904902 0.000012 -0.000004 -0.000024 df H 13.163106 30.220892 3.400762 0.000011 0.000002 -0.000029 df H 21.927662 24.757612 2.355648 -0.000017 -0.000048 -0.000031 df H 20.274616 24.628642 5.341236 -0.000003 -0.000047 0.000016 df H 19.790425 22.212980 3.031617 0.000021 -0.000027 0.000024 df H 29.459251 30.044911 6.643263 0.000005 0.000022 0.000001 df H 30.793384 30.917609 9.629885 -0.000013 0.000014 -0.000017 df H 27.433289 30.517586 9.339946 -0.000036 -0.000013 -0.000010 df H 26.448986 30.417308 18.135551 -0.000028 -0.000005 0.000019 df H 29.778836 31.086918 18.315613 -0.000039 0.000000 0.000046 df H 28.117191 30.043880 21.074707 -0.000061 -0.000043 0.000014 df H 23.657870 17.944444 24.610773 -0.000012 -0.000083 0.000055 df H 26.046095 20.325169 24.755064 -0.000087 0.000016 0.000065 df H 26.090634 18.023876 22.240540 -0.000080 -0.000030 -0.000004 df H 32.395573 22.220621 20.258433 -0.000020 0.000043 0.000033 df H 33.301500 19.237508 21.613367 -0.000019 -0.000006 0.000024 df H 30.115809 20.372152 21.926167 -0.000022 0.000046 0.000013 df H 24.131811 9.763292 22.694182 -0.000117 0.000064 -0.000007 df H 24.619308 13.101166 22.844569 -0.000126 -0.000069 -0.000060 df H 27.092176 10.997746 23.829391 -0.000018 -0.000044 -0.000018 df H 26.141966 6.755569 6.232476 -0.000024 0.000018 0.000020 df H 29.013040 8.194430 5.113320 -0.000004 0.000015 0.000016 df H 26.063265 9.861007 4.891620 0.000024 0.000011 -0.000003 df H 30.730417 20.960274 4.959130 -0.000013 0.000004 0.000006 df H 28.438101 18.509437 4.522382 0.000000 0.000016 0.000004 df H 31.727486 17.872879 3.948002 0.000005 0.000003 -0.000001 df H 24.149964 14.547734 5.781731 -0.000015 -0.000002 -0.000003 df H 22.771757 16.384560 3.296881 -0.000014 -0.000018 -0.000036 df H 23.790556 13.207819 2.669030 -0.000040 -0.000007 -0.000012 df H 16.107546 4.929863 8.840706 -0.000027 0.000019 0.000005 df H 17.855024 2.044241 9.244969 -0.000046 -0.000008 -0.000003 df H 17.814956 3.586312 6.227750 -0.000013 -0.000024 0.000018 df H 24.849312 6.443472 18.270560 0.000005 -0.000033 -0.000016 df H 23.953022 3.171718 18.089755 0.000009 -0.000022 -0.000003 df H 23.501267 4.889838 20.978347 0.000011 -0.000032 0.000009 df H 21.157669 15.319000 22.230693 0.000033 0.000004 -0.000004 df H 19.673691 13.952849 24.977573 0.000020 -0.000020 0.000025 df H 18.547554 16.900467 23.681414 0.000005 -0.000007 -0.000037 df binding energy -20.8378802Ha -567.02781eV -13076.228kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3245088Ha Electrostatic = 5.2423060Ha Exchange-correlation = 7.3486147Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102143Ha ===================== Total DFT-D energy = -18979.0202902Ha Total Energy Binding E Time Iter Ef -18979.020290Ha -20.8378802Ha 110.0m 15 Df binding energy extrapolated to T=0K -20.8378802 Ha -567.02781 eV Evaluating last optimization step: Predicted energy change = -0.147E-04 Ha Actual energy change = -0.165E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.789300 11.111835 9.187403 2 S 7.637011 11.293081 11.321531 3 Au 8.894370 11.013907 4.565284 4 S 7.607752 11.234604 2.501293 5 Au 9.652439 12.740894 6.890081 6 Au 11.615597 14.014210 8.490102 7 Au 7.358157 13.476386 5.405598 8 Au 7.638753 8.190303 6.684259 9 Au 5.564782 9.269139 8.279602 10 Au 8.209100 5.839261 5.256387 11 Au 12.373114 11.808491 7.016649 12 Au 14.209728 10.509128 8.554031 13 Au 11.794958 14.068173 5.627426 14 Au 14.544728 10.404505 5.752176 15 Au 7.135440 11.043391 6.822687 16 S 4.345962 8.023165 9.924344 17 S 16.366790 9.538808 4.458382 18 Au 12.615782 8.730659 6.975788 19 Au 11.446354 10.172445 9.329836 20 S 12.085381 11.260738 11.443539 21 Au 11.680744 10.364179 4.667140 22 S 12.596359 11.443815 2.683074 23 Au 12.467988 6.442098 8.642969 24 S 11.714531 16.160204 4.427040 25 S 11.183734 15.882260 9.940831 26 Au 10.375549 6.871139 6.884288 27 S 14.198755 5.882414 10.203092 28 Au 12.724284 6.182921 5.778056 29 S 14.704252 5.160143 4.876566 30 S 16.440091 9.919482 9.348301 31 Au 8.226059 5.709793 8.066080 32 S 6.543653 4.064503 8.662850 33 S 6.714572 4.699349 3.750539 34 S 7.070461 15.518655 4.162316 35 Au 9.248360 8.302638 9.151331 36 S 9.052256 7.080335 11.237539 37 Au 9.745920 8.310682 4.512031 38 S 10.463318 7.048637 2.545154 39 Au 7.209032 13.410374 8.239871 40 Au 5.457258 9.460108 5.438419 41 S 3.720227 8.273585 4.269084 42 S 6.586561 15.636799 8.968417 43 Au 5.445652 6.047314 9.293554 44 Au 5.238137 6.513616 3.975461 45 Au 8.879667 15.716749 9.494449 46 Au 9.391394 15.821005 4.327747 47 Au 15.299235 7.929669 9.858131 48 Au 15.495915 7.360364 4.613287 49 Au 10.730479 5.079182 3.816311 50 S 10.953570 2.957768 4.826719 51 Au 10.807905 3.252733 7.148197 52 Au 10.149153 5.211035 10.296193 53 S 10.723273 3.068335 9.485206 54 Au 13.981092 12.839130 3.990150 55 S 15.748643 14.021130 5.015222 56 Au 15.371285 13.964783 7.328720 57 Au 13.624221 12.716285 10.411527 58 S 15.397255 14.075559 9.671295 59 Au 5.625430 11.818484 3.634550 60 S 3.558095 12.476869 4.565943 61 Au 3.801605 12.392850 6.902370 62 Au 5.640686 11.834325 10.193979 63 S 3.604203 12.532570 9.236318 64 Au 9.992842 9.858774 6.932613 65 C 3.453017 8.990300 2.600092 66 C 7.417443 4.886008 2.063074 67 C 5.108324 8.426913 11.548257 68 C 6.980035 3.239880 10.247520 69 C 2.349293 11.275119 9.696468 70 C 3.418202 14.272747 4.209049 71 C 7.375844 9.508880 1.917344 72 C 8.262956 12.838267 12.083940 73 C 5.689433 15.556521 10.568649 74 C 11.356468 15.314682 11.679872 75 C 12.256054 15.939547 2.682666 76 C 6.843579 15.075563 2.391007 77 C 11.207123 12.447137 2.033251 78 C 15.496335 15.792124 4.603672 79 C 14.946819 15.810385 10.060571 80 C 13.168926 10.146571 12.424620 81 C 16.813392 10.737917 10.949132 82 C 13.510456 5.970151 11.903023 83 C 14.383316 4.517807 3.186105 84 C 16.074044 10.014177 2.708733 85 C 12.150685 7.660662 2.161794 86 C 9.419417 2.052875 4.381976 87 C 12.430103 2.656300 10.006063 88 C 10.253647 7.963935 12.298728 89 H 2.828067 8.290531 2.030601 90 H 4.397471 9.164407 2.076268 91 H 2.925250 9.941837 2.738066 92 H 6.652487 4.563630 1.344954 93 H 8.297617 4.233175 1.996051 94 H 7.716655 5.919844 1.861188 95 H 6.200740 8.363606 11.502971 96 H 4.716724 7.714452 12.285710 97 H 4.806649 9.449271 11.812079 98 H 7.720130 2.463395 10.019945 99 H 6.065979 2.784243 10.649680 100 H 7.401024 3.947019 10.969543 101 H 2.235206 11.308961 10.787394 102 H 2.649752 10.270671 9.379263 103 H 1.405142 11.561895 9.216462 104 H 2.490727 14.630311 4.674167 105 H 3.352689 14.393405 3.120163 106 H 4.276128 14.828605 4.603428 107 H 7.038816 8.853482 2.729135 108 H 8.344171 9.155378 1.540619 109 H 6.641116 9.521628 1.102191 110 H 8.326790 13.652840 11.349846 111 H 9.268619 12.611541 12.462253 112 H 7.606815 13.118274 12.918538 113 H 6.127502 14.817256 11.246647 114 H 4.653835 15.272759 10.343964 115 H 5.715974 16.554176 11.024722 116 H 10.896450 16.070513 12.329165 117 H 12.428594 15.231958 11.898551 118 H 10.884342 14.340548 11.835644 119 H 12.127151 16.903933 2.174603 120 H 11.665408 15.172003 2.177135 121 H 13.312326 15.646291 2.681087 122 H 5.826405 14.683351 2.269611 123 H 7.562946 14.316625 2.066385 124 H 6.965616 15.992207 1.799606 125 H 11.603619 13.101164 1.246555 126 H 10.728865 13.032916 2.826460 127 H 10.472642 11.754603 1.604262 128 H 15.589164 15.899082 3.515463 129 H 16.295157 16.360894 5.095916 130 H 14.517071 16.149211 4.942487 131 H 13.996201 16.096146 9.596920 132 H 15.758281 16.450489 9.692205 133 H 14.878977 15.898537 11.152255 134 H 12.519205 9.495791 13.023460 135 H 13.783000 10.755616 13.099816 136 H 13.806569 9.537824 11.769187 137 H 17.142999 11.758646 10.720301 138 H 17.622395 10.180051 11.437301 139 H 15.936600 10.780479 11.602828 140 H 12.770005 5.166511 12.009244 141 H 13.027977 6.932839 12.088826 142 H 14.336562 5.819756 12.609971 143 H 13.833733 3.574893 3.298084 144 H 15.353040 4.336306 2.705852 145 H 13.792086 5.218220 2.588534 146 H 16.261836 11.091699 2.624258 147 H 15.048795 9.794772 2.393142 148 H 16.789463 9.457920 2.089193 149 H 12.779611 7.698329 3.059560 150 H 12.050295 8.670336 1.744634 151 H 12.589420 6.989277 1.412390 152 H 8.523746 2.608771 4.678300 153 H 9.448472 1.081766 4.892227 154 H 9.427268 1.897794 3.295584 155 H 13.149690 3.409738 9.668364 156 H 12.675393 1.678401 9.572686 157 H 12.436335 2.587591 11.101263 158 H 11.196156 8.106466 11.763976 159 H 10.410869 7.383530 13.217562 160 H 9.814943 8.943342 12.531665 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.193E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.082876 Norm of Displacement of Cartesian Coordinates: 0.085734 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 250 -18979.0202902 -0.0000165 0.000299 0.013812 Step 250 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.164698E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.299163E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.138122E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610023Ha -20.4276131Ha 1.49E-02 110.1m 1 Ef -18978.602880Ha -20.4204704Ha 1.16E-02 110.1m 2 Ef -18978.610957Ha -20.4285472Ha 2.56E-03 110.1m 3 Ef -18978.610226Ha -20.4278156Ha 1.24E-03 110.2m 4 Ef -18978.610119Ha -20.4277085Ha 8.63E-04 110.2m 5 Ef -18978.610077Ha -20.4276674Ha 5.99E-04 110.2m 6 Ef -18978.610069Ha -20.4276586Ha 9.15E-05 110.2m 7 Ef -18978.610089Ha -20.4276785Ha 3.98E-05 110.2m 8 Ef -18978.610093Ha -20.4276832Ha 1.91E-05 110.3m 9 Ef -18978.610095Ha -20.4276846Ha 1.10E-05 110.3m 10 Ef -18978.610095Ha -20.4276853Ha 6.54E-06 110.3m 11 Ef -18978.610096Ha -20.4276862Ha 2.53E-06 110.3m 12 Ef -18978.610097Ha -20.4276866Ha 1.12E-06 110.3m 13 Ef -18978.610097Ha -20.4276867Ha 6.88E-07 110.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16868Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11994Ha -3.264eV 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 16.611805 21.000365 17.362141 0.000200 0.000001 -0.000020 df S 14.429365 21.345824 21.393745 -0.000028 -0.000107 -0.000334 df Au 16.810566 20.813927 8.627784 -0.000392 0.000173 0.000037 df S 14.378209 21.229415 4.728416 0.000076 -0.000025 0.000049 df Au 18.240463 24.077173 13.020316 -0.000653 -0.000126 -0.000424 df Au 21.949485 26.482787 16.042801 0.000106 0.002076 0.000694 df Au 13.905213 25.466040 10.216764 -0.000342 0.002123 -0.000162 df Au 14.435979 15.477618 12.633044 -0.000058 -0.000233 0.000033 df Au 10.515985 17.513855 15.649257 -0.003909 -0.002771 -0.000075 df Au 15.516136 11.035655 9.934509 -0.004183 -0.003027 -0.000149 df Au 23.382813 22.315926 13.259507 0.000652 -0.000132 -0.000571 df Au 26.853746 19.858312 16.162599 -0.006538 0.001634 -0.000753 df Au 22.288003 26.586845 10.634028 -0.001007 -0.001983 0.000542 df Au 27.486142 19.663447 10.865568 0.005891 -0.001325 0.000806 df Au 13.485049 20.867146 12.894389 0.000372 0.000764 -0.001109 df S 8.212022 15.160183 18.755800 -0.000121 -0.000074 0.000179 df S 30.927010 18.026944 8.417565 -0.000154 0.000081 0.000006 df Au 23.840892 16.499877 13.179106 0.000574 0.001159 -0.000566 df Au 21.634205 19.221849 17.630414 -0.000098 -0.000031 -0.000246 df S 22.843290 21.280082 21.622598 -0.000009 -0.000201 -0.000208 df Au 22.078138 19.588621 8.818444 -0.000231 -0.000176 -0.000309 df S 23.800439 21.632014 5.068757 0.000160 0.000055 -0.000037 df Au 23.566966 12.178185 16.333674 0.004088 -0.001523 0.001455 df S 22.135109 30.542429 8.370492 -0.000057 -0.000348 -0.000166 df S 21.132243 30.008319 18.792655 0.000245 0.000760 -0.000310 df Au 19.609625 12.984249 13.013830 -0.001166 -0.000194 -0.000983 df S 26.835244 11.118526 19.283911 0.000461 -0.000471 -0.000404 df Au 24.046024 11.680794 10.919068 -0.004411 0.001847 -0.000740 df S 27.788559 9.751513 9.213079 -0.000107 -0.000024 0.000065 df S 31.067792 18.748127 17.669376 0.000131 -0.000124 0.000040 df Au 15.546013 10.790954 15.244402 0.004285 0.003183 0.000149 df S 12.364588 7.680091 16.368037 0.000083 0.000144 0.000132 df S 12.690611 8.882689 7.089269 -0.000186 0.000113 0.000169 df S 13.360476 29.323561 7.866511 -0.000141 0.000163 0.000143 df Au 17.476817 15.692876 17.295000 -0.000052 -0.000120 -0.000239 df S 17.102847 13.377946 21.232312 0.000045 -0.000021 -0.000128 df Au 18.421089 15.707489 8.531775 0.000049 0.000112 -0.000061 df S 19.771516 13.322277 4.812753 0.000032 -0.000007 0.000096 df Au 13.621816 25.338929 15.574637 0.000085 -0.001810 0.000374 df Au 10.314561 17.875258 10.279092 0.003670 0.002682 0.000023 df S 7.031217 15.633457 8.071419 0.000504 -0.000158 -0.000183 df S 12.447340 29.548457 16.949020 -0.000220 0.000270 0.000173 df Au 10.291645 11.426498 17.561101 -0.000046 -0.000101 -0.000466 df Au 9.900839 12.310446 7.514067 -0.000059 0.000101 0.000081 df Au 16.779581 29.695875 17.948112 0.000373 -0.000455 -0.000318 df Au 17.746081 29.898912 8.179744 0.000162 -0.000217 -0.000075 df Au 28.913692 14.988295 18.633243 0.000040 0.000315 -0.000080 df Au 29.282146 13.910401 8.711659 0.000100 0.000018 -0.000074 df Au 20.277784 9.597842 7.212587 0.000066 -0.000070 0.000042 df S 20.701555 5.589806 9.122623 -0.000147 -0.000037 0.000145 df Au 20.426567 6.148277 13.509546 -0.000018 -0.000097 -0.000076 df Au 19.179985 9.846267 19.456840 -0.000007 0.000025 0.000040 df S 20.267284 5.797114 17.925530 0.000040 0.000033 -0.000020 df Au 26.419559 24.268278 7.537547 0.000030 0.000023 0.000079 df S 29.763160 26.498856 9.471418 0.000083 0.000051 -0.000007 df Au 29.051300 26.391620 13.843646 -0.000080 0.000109 -0.000186 df Au 25.750245 24.030549 19.669780 -0.000129 0.000227 0.000142 df S 29.099725 26.601605 18.270427 0.000233 -0.000120 0.000062 df Au 10.633560 22.332788 6.870907 0.000076 0.000144 -0.000089 df S 6.726859 23.577256 8.630988 0.000285 0.000006 -0.000005 df Au 7.181150 23.423958 13.045994 -0.000248 -0.000071 0.000012 df Au 10.656530 22.363731 19.260812 -0.000206 -0.000437 0.000400 df S 6.807876 23.683227 17.455285 0.000165 0.000341 -0.000227 df Au 18.885120 18.631175 13.101115 0.001602 -0.002194 0.003451 df C 6.523286 16.987370 4.917035 -0.000129 -0.000058 0.000079 df C 14.019553 9.232638 3.899982 0.000050 0.000048 -0.000081 df C 9.651589 15.922388 21.824119 0.000018 -0.000025 0.000057 df C 13.189421 6.117495 19.359725 0.000078 -0.000266 0.000096 df C 4.434516 21.309361 18.322088 -0.000022 -0.000068 -0.000021 df C 6.461792 26.970038 7.949441 0.000166 -0.000106 -0.000056 df C 13.940662 17.967556 3.624464 -0.000010 0.000049 0.000097 df C 15.609545 24.270488 22.835535 0.000307 0.000408 0.000005 df C 10.750613 29.397135 19.973193 0.000116 0.000021 -0.000038 df C 21.464212 28.931082 22.076979 -0.000139 -0.000034 0.000052 df C 23.158494 30.127935 5.073456 0.000223 -0.000075 -0.000177 df C 12.932323 28.486021 4.519313 0.000015 -0.000040 0.000004 df C 21.173147 23.525826 3.842211 -0.000155 0.000082 0.000027 df C 29.288027 29.845485 8.695523 -0.000047 0.000038 0.000163 df C 28.247357 29.880126 19.003579 -0.000002 0.000092 0.000043 df C 24.888478 19.168486 23.473150 -0.000032 -0.000113 -0.000104 df C 31.770781 20.297845 20.693473 0.000007 -0.000036 -0.000053 df C 25.533997 11.279094 22.496071 -0.000227 -0.000135 -0.000054 df C 27.180086 8.532914 6.021337 0.000011 -0.000031 -0.000024 df C 30.366375 18.924908 5.112062 0.000026 0.000028 0.000098 df C 22.960114 14.477150 4.085709 0.000049 -0.000113 -0.000030 df C 17.802098 3.878358 8.286313 0.000044 0.000068 0.000057 df C 23.494636 5.021087 18.907122 -0.000215 -0.000136 -0.000062 df C 19.369991 15.043397 23.244072 -0.000044 -0.000079 0.000044 df H 5.347501 15.661008 3.840208 0.000038 0.000006 -0.000008 df H 8.308064 17.321526 3.928854 0.000019 0.000016 -0.000003 df H 5.521243 18.782773 5.177878 0.000070 0.000004 -0.000005 df H 12.573254 8.625591 2.542742 0.000009 0.000001 -0.000018 df H 15.680729 7.995964 3.774211 -0.000004 -0.000026 -0.000002 df H 14.589163 11.185025 3.518271 0.000024 -0.000005 0.000008 df H 11.716048 15.802311 21.739334 -0.000006 0.000010 -0.000010 df H 8.911331 14.576198 23.217830 -0.000030 0.000031 -0.000007 df H 9.083205 17.854915 22.322714 0.000033 0.000026 -0.000023 df H 14.588258 4.651165 18.927420 -0.000001 0.000067 -0.000019 df H 11.462000 5.256454 20.119201 -0.000014 0.000065 -0.000012 df H 13.985654 7.451856 20.725830 -0.000023 0.000027 0.000002 df H 4.217380 21.372028 20.383450 -0.000014 0.000015 -0.000002 df H 5.000219 19.411033 17.721332 0.000012 0.000009 -0.000014 df H 2.651796 21.853679 17.413471 0.000002 0.000019 -0.000013 df H 4.708925 27.647574 8.826862 0.000008 0.000085 -0.000004 df H 6.337591 27.193651 5.891341 -0.000009 0.000044 0.000002 df H 8.082260 28.022315 8.693742 -0.000003 0.000034 0.000052 df H 13.304801 16.728605 5.158475 0.000001 0.000012 -0.000018 df H 15.770417 17.301225 2.910817 -0.000006 -0.000002 -0.000049 df H 12.552093 17.992248 2.084154 0.000012 0.000007 -0.000039 df H 15.729092 25.808187 21.446481 -0.000090 -0.000020 0.000008 df H 17.506543 23.842856 23.558573 -0.000073 -0.000035 0.000086 df H 14.360985 24.799569 24.406127 0.000010 -0.000066 0.000070 df H 11.579260 28.001762 21.255445 -0.000010 -0.000008 -0.000002 df H 8.793712 28.859474 19.549474 -0.000029 -0.000019 0.000017 df H 10.800066 31.282761 20.834625 -0.000036 0.000014 -0.000011 df H 20.597607 30.358578 23.306949 0.000047 0.000028 0.000003 df H 23.491115 28.775832 22.486120 0.000031 -0.000004 0.000036 df H 20.572240 27.090131 22.370615 0.000042 -0.000019 -0.000021 df H 22.912038 31.950088 4.113608 -0.000003 0.000019 -0.000003 df H 22.044301 28.675771 4.118383 -0.000022 0.000008 0.000011 df H 25.155154 29.575915 5.069784 -0.000050 -0.000011 0.000016 df H 11.011322 27.741925 4.289694 0.000005 -0.000015 -0.000008 df H 14.294018 27.054115 3.905535 0.000014 0.000003 -0.000026 df H 13.160311 30.218885 3.402269 0.000018 0.000004 -0.000016 df H 21.920302 24.761679 2.354288 -0.000039 -0.000045 -0.000066 df H 20.269664 24.633148 5.341030 0.000028 -0.000021 0.000003 df H 19.786259 22.215890 3.031955 0.000072 -0.000012 -0.000018 df H 29.460977 30.048236 6.638888 0.000003 0.000022 -0.000009 df H 30.800120 30.918435 9.623626 0.000005 -0.000019 -0.000053 df H 27.438864 30.522137 9.337832 -0.000045 -0.000009 -0.000037 df H 26.451307 30.419364 18.126251 -0.000006 0.000006 -0.000012 df H 29.781022 31.089206 18.306727 -0.000014 0.000008 0.000039 df H 28.119154 30.048758 21.066351 -0.000031 -0.000029 0.000001 df H 23.658628 17.940471 24.603939 -0.000009 0.000025 0.000058 df H 26.051502 20.316191 24.749921 -0.000016 0.000015 0.000049 df H 26.093263 18.019375 22.233133 0.000038 0.000057 0.000005 df H 32.397814 22.224816 20.259150 0.000004 -0.000000 0.000015 df H 33.296525 19.242006 21.619122 -0.000035 -0.000021 0.000023 df H 30.112366 20.382039 21.926321 0.000008 0.000020 0.000001 df H 24.139940 9.756200 22.697862 0.000070 -0.000025 0.000027 df H 24.623640 13.098418 22.851216 0.000113 0.000077 0.000038 df H 27.097138 10.997555 23.830604 0.000003 0.000041 0.000023 df H 26.145812 6.748989 6.237154 -0.000010 -0.000006 0.000020 df H 29.011925 8.191719 5.111700 0.000008 -0.000016 0.000022 df H 26.058378 9.852647 4.891953 0.000018 0.000017 -0.000002 df H 30.722391 20.960652 4.950186 0.000003 -0.000018 -0.000007 df H 28.427458 18.510267 4.520349 0.000001 -0.000028 -0.000005 df H 31.714781 17.871872 3.938877 -0.000007 -0.000015 -0.000002 df H 24.150124 14.547586 5.781255 -0.000025 0.000035 0.000005 df H 22.770617 16.385805 3.298724 -0.000008 0.000002 -0.000029 df H 23.787384 13.209093 2.667930 -0.000053 0.000018 -0.000027 df H 16.109733 4.928268 8.848226 -0.000044 0.000013 -0.000003 df H 17.858973 2.043721 9.251470 -0.000049 -0.000012 0.000015 df H 17.813219 3.584428 6.233398 -0.000059 -0.000020 0.000009 df H 24.852267 6.447199 18.269116 0.000031 0.000030 0.000027 df H 23.959701 3.173904 18.087634 -0.000003 0.000001 0.000005 df H 23.507709 4.891930 20.976799 0.000007 0.000032 0.000013 df H 21.152113 15.316458 22.236355 0.000020 0.000065 -0.000017 df H 19.665243 13.942818 24.978179 -0.000015 0.000008 0.000009 df H 18.540331 16.893242 23.687860 0.000016 0.000041 -0.000038 df binding energy -20.8379020Ha -567.02840eV -13076.242kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3157460Ha Electrostatic = 5.2335167Ha Exchange-correlation = 7.3486203Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102152Ha ===================== Total DFT-D energy = -18979.0203120Ha Total Energy Binding E Time Iter Ef -18979.020312Ha -20.8379020Ha 110.5m 15 Df binding energy extrapolated to T=0K -20.8379020 Ha -567.02840 eV Evaluating last optimization step: Predicted energy change = -0.193E-04 Ha Actual energy change = -0.218E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.790589 11.112914 9.187650 2 S 7.635691 11.295724 11.321082 3 Au 8.895768 11.014256 4.565627 4 S 7.608621 11.234122 2.502170 5 Au 9.652437 12.741091 6.890054 6 Au 11.615167 14.014087 8.489485 7 Au 7.358322 13.476048 5.406479 8 Au 7.639191 8.190403 6.685119 9 Au 5.564819 9.267933 8.281230 10 Au 8.210786 5.839817 5.257116 11 Au 12.373652 11.809079 7.016629 12 Au 14.210390 10.508566 8.552879 13 Au 11.794303 14.069152 5.627285 14 Au 14.545040 10.405448 5.749811 15 Au 7.135980 11.042418 6.823417 16 S 4.345615 8.022423 9.925142 17 S 16.365869 9.539448 4.454383 18 Au 12.616057 8.731359 6.974083 19 Au 11.448328 10.171764 9.329613 20 S 12.088148 11.260934 11.442186 21 Au 11.683248 10.365852 4.666520 22 S 12.594650 11.447169 2.682271 23 Au 12.471101 6.444418 8.643408 24 S 11.713395 16.162357 4.429473 25 S 11.182701 15.879719 9.944645 26 Au 10.376966 6.870969 6.886622 27 S 14.200599 5.883670 10.204606 28 Au 12.724608 6.181210 5.778122 29 S 14.705072 5.160278 4.875352 30 S 16.440368 9.921081 9.350231 31 Au 8.226596 5.710327 8.066990 32 S 6.543058 4.064129 8.661592 33 S 6.715582 4.700517 3.751480 34 S 7.070060 15.517360 4.162778 35 Au 9.248333 8.304312 9.152120 36 S 9.050437 7.079304 11.235655 37 Au 9.748021 8.312045 4.514821 38 S 10.462636 7.049845 2.546799 39 Au 7.208355 13.408784 8.241743 40 Au 5.458230 9.459179 5.439461 41 S 3.720760 8.272869 4.271211 42 S 6.586848 15.636370 8.969035 43 Au 5.446104 6.046642 9.292934 44 Au 5.239299 6.514407 3.976273 45 Au 8.879372 15.714381 9.497732 46 Au 9.390822 15.821823 4.328534 47 Au 15.300467 7.931464 9.860288 48 Au 15.495444 7.361067 4.610012 49 Au 10.730541 5.078959 3.816736 50 S 10.954791 2.957998 4.827484 51 Au 10.809274 3.253528 7.148944 52 Au 10.149611 5.210420 10.296116 53 S 10.724985 3.067700 9.485782 54 Au 13.980629 12.842219 3.988698 55 S 15.749986 14.022591 5.012059 56 Au 15.373286 13.965844 7.325742 57 Au 13.626443 12.716419 10.408799 58 S 15.398911 14.076963 9.668294 59 Au 5.627038 11.818003 3.635928 60 S 3.559701 12.476547 4.567322 61 Au 3.800101 12.395425 6.903643 62 Au 5.639193 11.834377 10.192383 63 S 3.602573 12.532624 9.236939 64 Au 9.993575 9.859193 6.932811 65 C 3.451974 8.989329 2.601983 66 C 7.418828 4.885702 2.063782 67 C 5.107401 8.425765 11.548826 68 C 6.979541 3.237239 10.244725 69 C 2.346645 11.276428 9.695632 70 C 3.419433 14.271929 4.206663 71 C 7.377080 9.508021 1.917984 72 C 8.260216 12.843389 12.084045 73 C 5.688980 15.556294 10.569359 74 C 11.358372 15.309669 11.682634 75 C 12.254947 15.943017 2.684757 76 C 6.843491 15.074153 2.391517 77 C 11.204347 12.449331 2.033211 78 C 15.498557 15.793550 4.601472 79 C 14.947857 15.811882 10.056261 80 C 13.170415 10.143526 12.421456 81 C 16.812373 10.741157 10.950515 82 C 13.512010 5.968640 11.904408 83 C 14.383082 4.515424 3.186354 84 C 16.069194 10.014630 2.705187 85 C 12.149969 7.660978 2.162064 86 C 9.420465 2.052339 4.384928 87 C 12.432826 2.657045 10.005218 88 C 10.250158 7.960623 12.300233 89 H 2.829776 8.287449 2.032150 90 H 4.396438 9.166157 2.079060 91 H 2.921716 9.939415 2.740015 92 H 6.653479 4.564466 1.345561 93 H 8.297884 4.231282 1.997226 94 H 7.720253 5.918860 1.861789 95 H 6.199866 8.362223 11.503960 96 H 4.715673 7.713392 12.286346 97 H 4.806625 9.448414 11.812672 98 H 7.719774 2.461290 10.015959 99 H 6.065429 2.781596 10.646623 100 H 7.400889 3.943352 10.967637 101 H 2.231742 11.309590 10.786457 102 H 2.646002 10.271876 9.377725 103 H 1.403270 11.564469 9.214812 104 H 2.491856 14.630466 4.670974 105 H 3.353709 14.390260 3.117564 106 H 4.276948 14.828770 4.600530 107 H 7.040597 8.852396 2.729747 108 H 8.345345 9.155414 1.540338 109 H 6.642281 9.521087 1.102887 110 H 8.323477 13.657104 11.348989 111 H 9.264063 12.617096 12.466660 112 H 7.599506 13.123367 12.915166 113 H 6.127481 14.817894 11.247897 114 H 4.653432 15.271776 10.345136 115 H 5.715149 16.554124 11.025209 116 H 10.899784 16.065068 12.333506 117 H 12.430962 15.227514 11.899142 118 H 10.886360 14.335480 11.838020 119 H 12.124528 16.907258 2.176827 120 H 11.665342 15.174564 2.179354 121 H 13.311534 15.650900 2.682814 122 H 5.826941 14.680395 2.270009 123 H 7.564069 14.316421 2.066720 124 H 6.964137 15.991145 1.800403 125 H 11.599724 13.103316 1.245835 126 H 10.726244 13.035301 2.826352 127 H 10.470437 11.756143 1.604441 128 H 15.590077 15.900842 3.513148 129 H 16.298722 16.361331 5.092604 130 H 14.520022 16.151620 4.941368 131 H 13.997429 16.097234 9.591999 132 H 15.759438 16.451699 9.687503 133 H 14.880015 15.901118 11.147833 134 H 12.519607 9.493688 13.019844 135 H 13.785861 10.750866 13.097094 136 H 13.807960 9.535442 11.765267 137 H 17.144185 11.760866 10.720680 138 H 17.619762 10.182431 11.440346 139 H 15.934778 10.785710 11.602909 140 H 12.774306 5.162759 12.011191 141 H 13.030269 6.931384 12.092343 142 H 14.339188 5.819655 12.610612 143 H 13.835768 3.571411 3.300560 144 H 15.352450 4.334871 2.704995 145 H 13.789500 5.213796 2.588710 146 H 16.257589 11.091899 2.619526 147 H 15.043163 9.795211 2.392066 148 H 16.782739 9.457388 2.084364 149 H 12.779695 7.698251 3.059309 150 H 12.049692 8.670994 1.745609 151 H 12.587741 6.989951 1.411808 152 H 8.524904 2.607927 4.682280 153 H 9.450562 1.081491 4.895667 154 H 9.426350 1.896797 3.298572 155 H 13.151253 3.411711 9.667600 156 H 12.678928 1.679558 9.571564 157 H 12.439744 2.588698 11.100444 158 H 11.193216 8.105121 11.766972 159 H 10.406398 7.378222 13.217883 160 H 9.811121 8.939519 12.535076 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.109E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.066708 Norm of Displacement of Cartesian Coordinates: 0.063658 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 251 -18979.0203120 -0.0000218 0.000303 0.011691 Step 251 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.218241E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.303115E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.116912E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610072Ha -20.4276618Ha 1.49E-02 110.5m 1 Ef -18978.602907Ha -20.4204965Ha 1.16E-02 110.6m 2 Ef -18978.610988Ha -20.4285783Ha 2.56E-03 110.6m 3 Ef -18978.610254Ha -20.4278436Ha 1.24E-03 110.6m 4 Ef -18978.610147Ha -20.4277365Ha 8.63E-04 110.6m 5 Ef -18978.610105Ha -20.4276954Ha 6.00E-04 110.6m 6 Ef -18978.610096Ha -20.4276863Ha 9.14E-05 110.7m 7 Ef -18978.610116Ha -20.4277062Ha 3.98E-05 110.7m 8 Ef -18978.610121Ha -20.4277109Ha 1.91E-05 110.7m 9 Ef -18978.610122Ha -20.4277123Ha 1.10E-05 110.7m 10 Ef -18978.610123Ha -20.4277130Ha 6.53E-06 110.7m 11 Ef -18978.610124Ha -20.4277139Ha 2.54E-06 110.8m 12 Ef -18978.610124Ha -20.4277143Ha 1.13E-06 110.8m 13 Ef -18978.610124Ha -20.4277144Ha 6.88E-07 110.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16867Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11991Ha -3.263eV 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 16.613252 21.000481 17.363656 0.000152 -0.000017 -0.000069 df S 14.426492 21.349356 21.393519 -0.000188 -0.000174 -0.000347 df Au 16.812941 20.814232 8.628727 -0.000342 0.000142 0.000042 df S 14.378987 21.227076 4.729964 0.000075 0.000019 0.000073 df Au 18.240932 24.077085 13.020878 -0.000659 -0.000122 -0.000451 df Au 21.949751 26.482002 16.042855 0.000112 0.002022 0.000586 df Au 13.906074 25.465203 10.218902 -0.000319 0.002148 -0.000133 df Au 14.436840 15.478028 12.634728 -0.000089 -0.000169 0.000003 df Au 10.516704 17.512858 15.652261 -0.003953 -0.002835 0.000015 df Au 15.518239 11.036505 9.935758 -0.004188 -0.003042 -0.000183 df Au 23.384030 22.315976 13.260132 0.000629 -0.000127 -0.000540 df Au 26.855892 19.855984 16.160739 -0.006535 0.001600 -0.000712 df Au 22.288138 26.587199 10.634439 -0.001027 -0.001994 0.000511 df Au 27.487217 19.663713 10.862647 0.005892 -0.001312 0.000748 df Au 13.486576 20.866060 12.895874 0.000360 0.000767 -0.001134 df S 8.211958 15.160973 18.758248 -0.000059 -0.000006 0.000239 df S 30.926807 18.027092 8.412438 -0.000106 0.000027 0.000043 df Au 23.841133 16.499976 13.176776 0.000518 0.001205 -0.000557 df Au 21.637304 19.219881 17.630949 0.000028 -0.000088 -0.000227 df S 22.847447 21.279397 21.622029 -0.000013 -0.000098 -0.000206 df Au 22.081821 19.590449 8.817968 -0.000145 -0.000148 -0.000356 df S 23.797775 21.635722 5.067784 0.000107 0.000054 0.000010 df Au 23.571554 12.180325 16.334488 0.004110 -0.001501 0.001441 df S 22.133323 30.545087 8.374584 -0.000056 -0.000322 -0.000149 df S 21.130041 30.004017 18.798019 0.000158 0.000759 -0.000208 df Au 19.611585 12.983064 13.017557 -0.001145 -0.000222 -0.000940 df S 26.838283 11.120092 19.286020 0.000460 -0.000418 -0.000352 df Au 24.046016 11.677517 10.919587 -0.004414 0.001787 -0.000779 df S 27.789444 9.751633 9.211225 -0.000096 -0.000076 0.000029 df S 31.069504 18.749219 17.671192 0.000080 -0.000163 0.000098 df Au 15.546485 10.791642 15.246456 0.004339 0.003217 0.000200 df S 12.362503 7.680816 16.367612 0.000001 0.000107 0.000218 df S 12.692004 8.884372 7.090444 -0.000177 0.000119 0.000166 df S 13.359917 29.320825 7.867033 -0.000115 0.000094 0.000141 df Au 17.476797 15.694500 17.296795 -0.000110 -0.000079 -0.000183 df S 17.102343 13.375938 21.231099 0.000062 0.000020 -0.000160 df Au 18.424018 15.709658 8.535993 0.000046 0.000227 -0.000006 df S 19.769686 13.324684 4.814874 -0.000026 0.000026 0.000072 df Au 13.620889 25.336703 15.576750 0.000027 -0.001901 0.000442 df Au 10.316664 17.874741 10.280975 0.003735 0.002688 0.000041 df S 7.031646 15.634073 8.074717 0.000516 -0.000171 -0.000094 df S 12.447346 29.548040 16.947970 -0.000129 0.000317 0.000101 df Au 10.291366 11.427069 17.561771 0.000012 -0.000166 -0.000499 df Au 9.902327 12.312218 7.515354 -0.000063 0.000120 0.000064 df Au 16.778447 29.693424 17.950702 0.000376 -0.000448 -0.000345 df Au 17.745018 29.899471 8.180967 0.000195 -0.000216 -0.000121 df Au 28.916319 14.989622 18.635228 0.000055 0.000318 -0.000128 df Au 29.281932 13.910849 8.707348 0.000116 0.000061 -0.000095 df Au 20.277281 9.598247 7.212014 0.000089 -0.000112 0.000062 df S 20.703290 5.590807 9.121967 -0.000115 -0.000003 0.000127 df Au 20.429432 6.150595 13.509124 -0.000033 -0.000080 -0.000057 df Au 19.181952 9.845032 19.456756 0.000004 0.000041 0.000063 df S 20.271783 5.796579 17.924966 -0.000007 0.000020 -0.000033 df Au 26.418916 24.270661 7.535624 0.000036 0.000055 0.000093 df S 29.764770 26.498361 9.467793 0.000075 0.000079 -0.000026 df Au 29.053321 26.390767 13.840137 -0.000089 0.000124 -0.000146 df Au 25.753363 24.029230 19.666909 -0.000128 0.000185 0.000111 df S 29.101193 26.602105 18.266420 0.000234 -0.000080 0.000046 df Au 10.634770 22.331548 6.872605 0.000111 0.000146 -0.000077 df S 6.727731 23.577320 8.631811 0.000260 -0.000045 0.000086 df Au 7.181883 23.426956 13.046141 -0.000211 -0.000047 0.000056 df Au 10.654516 22.363908 19.257416 -0.000226 -0.000392 0.000249 df S 6.806282 23.684153 17.454343 0.000165 0.000197 -0.000229 df Au 18.886359 18.631597 13.101787 0.001586 -0.002209 0.003342 df C 6.522320 16.986992 4.919538 -0.000166 -0.000012 -0.000006 df C 14.020442 9.231386 3.900613 0.000029 0.000029 -0.000112 df C 9.651276 15.921569 21.826346 -0.000081 -0.000039 -0.000041 df C 13.187821 6.117256 19.358016 0.000018 -0.000231 0.000004 df C 4.430445 21.312801 18.318370 0.000014 0.000024 0.000026 df C 6.460918 26.969708 7.946814 0.000149 -0.000031 -0.000106 df C 13.942106 17.964567 3.626042 -0.000022 -0.000075 0.000075 df C 15.604072 24.276504 22.835198 0.000650 0.000497 0.000122 df C 10.748160 29.397606 19.971405 0.000067 -0.000040 -0.000005 df C 21.464253 28.923415 22.080858 -0.000068 -0.000105 0.000073 df C 23.155242 30.134475 5.076826 0.000132 -0.000026 -0.000134 df C 12.931402 28.483121 4.520026 -0.000022 -0.000031 -0.000003 df C 21.170073 23.530201 3.844117 -0.000132 0.000003 0.000057 df C 29.290266 29.844957 8.692815 -0.000036 -0.000032 0.000158 df C 28.247538 29.880852 18.996123 -0.000046 0.000035 0.000043 df C 24.891423 19.163916 23.469993 -0.000128 -0.000259 -0.000059 df C 31.771126 20.301363 20.694474 -0.000014 0.000037 -0.000015 df C 25.537158 11.278867 22.498064 -0.000411 -0.000197 -0.000145 df C 27.179087 8.531326 6.020827 0.000002 0.000018 0.000024 df C 30.362860 18.925887 5.107450 -0.000016 0.000076 0.000072 df C 22.959170 14.477285 4.088041 0.000014 -0.000126 -0.000017 df C 17.803274 3.878539 8.288674 0.000063 0.000043 0.000049 df C 23.500843 5.022424 18.904108 -0.000107 -0.000188 -0.000079 df C 19.368439 15.037683 23.246674 -0.000041 -0.000162 0.000024 df H 5.349578 15.657830 3.842846 0.000061 -0.000018 -0.000002 df H 8.307083 17.323817 3.932258 0.000024 0.000017 0.000005 df H 5.516999 18.780644 5.179778 0.000066 -0.000004 -0.000002 df H 12.573066 8.625488 2.544046 0.000005 0.000005 -0.000016 df H 15.680112 7.992612 3.775184 0.000005 -0.000023 0.000002 df H 14.592818 11.182740 3.517872 0.000045 -0.000012 0.000014 df H 11.715738 15.800140 21.742015 0.000003 0.000008 0.000001 df H 8.910359 14.575355 23.219759 -0.000017 0.000008 0.000001 df H 9.084666 17.854477 22.325563 0.000060 0.000037 -0.000025 df H 14.586716 4.651102 18.925067 0.000019 0.000072 -0.000008 df H 11.460784 5.255967 20.118049 -0.000011 0.000073 -0.000012 df H 13.984805 7.450834 20.724510 -0.000006 0.000023 0.000009 df H 4.211375 21.374818 20.379477 -0.000002 0.000015 -0.000020 df H 4.994308 19.414074 17.717201 -0.000009 0.000024 -0.000029 df H 2.649324 21.859226 17.407835 0.000016 0.000018 -0.000049 df H 4.708167 27.647239 8.824465 0.000012 0.000087 0.000006 df H 6.335767 27.190945 5.888562 -0.000014 0.000033 0.000011 df H 8.081207 28.023253 8.689769 -0.000005 0.000032 0.000066 df H 13.306931 16.725510 5.160197 0.000005 0.000022 -0.000019 df H 15.771951 17.299375 2.911735 -0.000015 0.000017 -0.000059 df H 12.553371 17.989425 2.085915 0.000028 0.000022 -0.000046 df H 15.725206 25.812589 21.444442 -0.000208 0.000015 0.000026 df H 17.498698 23.849645 23.564250 -0.000121 -0.000052 0.000064 df H 14.349294 24.807447 24.400261 -0.000073 -0.000024 0.000013 df H 11.576838 28.003749 21.255124 -0.000008 0.000030 0.000002 df H 8.791734 28.858788 19.546941 -0.000042 -0.000030 0.000029 df H 10.796717 31.283658 20.832063 -0.000016 0.000017 0.000016 df H 20.599197 30.350416 23.312548 0.000050 0.000037 0.000002 df H 23.491508 28.768045 22.487671 0.000011 0.000045 0.000017 df H 20.571426 27.082821 22.373783 0.000001 0.000006 -0.000024 df H 22.905585 31.956730 4.118129 -0.000001 0.000017 -0.000002 df H 22.043022 28.681004 4.121409 -0.000007 -0.000002 0.000006 df H 25.152764 29.585174 5.071391 -0.000029 -0.000037 0.000005 df H 11.011227 27.736855 4.290806 0.000016 -0.000011 -0.000010 df H 14.294655 27.052827 3.905943 0.000015 0.000006 -0.000014 df H 13.157056 30.216412 3.403274 0.000014 -0.000000 -0.000003 df H 21.916559 24.766292 2.355988 -0.000036 -0.000034 -0.000064 df H 20.268294 24.638024 5.343646 0.000037 0.000008 -0.000005 df H 19.781806 22.221394 3.034397 0.000063 -0.000000 -0.000025 df H 29.461385 30.048202 6.636084 -0.000010 0.000021 -0.000007 df H 30.803369 30.917319 9.619988 0.000004 -0.000019 -0.000045 df H 27.441942 30.522363 9.336787 -0.000040 -0.000000 -0.000035 df H 26.451648 30.418962 18.117860 0.000013 0.000015 -0.000029 df H 29.781274 31.089201 18.297900 0.000011 0.000007 0.000032 df H 28.119459 30.052382 21.058662 -0.000011 -0.000008 -0.000003 df H 23.660401 17.936471 24.599685 -0.000001 0.000075 0.000023 df H 26.056451 20.309144 24.747245 0.000030 0.000005 0.000025 df H 26.095570 18.015432 22.228660 0.000096 0.000085 0.000009 df H 32.401156 22.226856 20.258394 0.000026 -0.000033 -0.000002 df H 33.294880 19.244535 21.622244 -0.000036 -0.000026 0.000017 df H 30.111625 20.388486 21.925577 0.000016 0.000006 -0.000009 df H 24.145747 9.753777 22.700506 0.000149 -0.000064 0.000034 df H 24.626833 13.097933 22.854821 0.000208 0.000131 0.000081 df H 27.101345 10.998915 23.831874 0.000014 0.000074 0.000039 df H 26.147836 6.745855 6.238572 0.000001 -0.000015 0.000013 df H 29.010261 8.191957 5.109140 0.000014 -0.000035 0.000021 df H 26.054073 9.848921 4.892252 0.000015 0.000014 0.000000 df H 30.720671 20.961245 4.945115 0.000018 -0.000024 -0.000009 df H 28.422976 18.512577 4.517908 0.000002 -0.000041 -0.000012 df H 31.709052 17.871507 3.932944 -0.000008 -0.000020 0.000002 df H 24.149443 14.545588 5.783525 -0.000017 0.000032 0.000004 df H 22.771550 16.386732 3.302563 0.000004 0.000005 -0.000015 df H 23.785688 13.209502 2.669531 -0.000034 0.000013 -0.000025 df H 16.111295 4.928245 8.852274 -0.000052 0.000012 -0.000001 df H 17.861442 2.044206 9.254361 -0.000053 -0.000008 0.000030 df H 17.811861 3.584362 6.235783 -0.000080 -0.000009 0.000005 df H 24.856713 6.450191 18.266215 0.000026 0.000044 0.000044 df H 23.966513 3.176004 18.083393 -0.000019 0.000005 0.000007 df H 23.514921 4.892498 20.973724 -0.000006 0.000049 0.000010 df H 21.150792 15.312763 22.240060 -0.000001 0.000065 -0.000016 df H 19.663135 13.933598 24.978542 -0.000036 0.000025 -0.000003 df H 18.538747 16.886619 23.694376 0.000017 0.000052 -0.000023 df binding energy -20.8379167Ha -567.02880eV -13076.251kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3107762Ha Electrostatic = 5.2283464Ha Exchange-correlation = 7.3487930Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102022Ha ===================== Total DFT-D energy = -18979.0203267Ha Total Energy Binding E Time Iter Ef -18979.020327Ha -20.8379167Ha 110.9m 15 Df binding energy extrapolated to T=0K -20.8379167 Ha -567.02880 eV Evaluating last optimization step: Predicted energy change = -0.109E-04 Ha Actual energy change = -0.147E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.791354 11.112976 9.188451 2 S 7.634171 11.297593 11.320963 3 Au 8.897025 11.014417 4.566125 4 S 7.609032 11.232885 2.502989 5 Au 9.652685 12.741045 6.890352 6 Au 11.615308 14.013672 8.489513 7 Au 7.358777 13.475605 5.407610 8 Au 7.639647 8.190620 6.686010 9 Au 5.565200 9.267405 8.282820 10 Au 8.211899 5.840267 5.257777 11 Au 12.374296 11.809106 7.016960 12 Au 14.211526 10.507334 8.551895 13 Au 11.794375 14.069340 5.627503 14 Au 14.545609 10.405589 5.748265 15 Au 7.136788 11.041843 6.824202 16 S 4.345581 8.022841 9.926437 17 S 16.365762 9.539526 4.451670 18 Au 12.616184 8.731412 6.972850 19 Au 11.449968 10.170723 9.329897 20 S 12.090348 11.260572 11.441885 21 Au 11.685196 10.366819 4.666268 22 S 12.593240 11.449131 2.681756 23 Au 12.473529 6.445550 8.643839 24 S 11.712450 16.163764 4.431639 25 S 11.181536 15.877442 9.947483 26 Au 10.378004 6.870341 6.888595 27 S 14.202208 5.884499 10.205722 28 Au 12.724604 6.179476 5.778397 29 S 14.705541 5.160342 4.874370 30 S 16.441273 9.921659 9.351192 31 Au 8.226846 5.710691 8.068077 32 S 6.541955 4.064513 8.661367 33 S 6.716319 4.701407 3.752101 34 S 7.069764 15.515912 4.163054 35 Au 9.248323 8.305172 9.153070 36 S 9.050170 7.078242 11.235014 37 Au 9.749570 8.313193 4.517053 38 S 10.461667 7.051119 2.547921 39 Au 7.207864 13.407606 8.242861 40 Au 5.459344 9.458906 5.440458 41 S 3.720987 8.273195 4.272956 42 S 6.586852 15.636149 8.968479 43 Au 5.445956 6.046945 9.293289 44 Au 5.240086 6.515345 3.976954 45 Au 8.878772 15.713083 9.499102 46 Au 9.390259 15.822119 4.329182 47 Au 15.301857 7.932166 9.861338 48 Au 15.495331 7.361304 4.607730 49 Au 10.730275 5.079174 3.816433 50 S 10.955709 2.958528 4.827137 51 Au 10.810790 3.254755 7.148721 52 Au 10.150652 5.209766 10.296072 53 S 10.727366 3.067418 9.485483 54 Au 13.980288 12.843481 3.987681 55 S 15.750838 14.022329 5.010140 56 Au 15.374355 13.965393 7.323885 57 Au 13.628093 12.715721 10.407280 58 S 15.399688 14.077228 9.666173 59 Au 5.627678 11.817346 3.636826 60 S 3.560162 12.476581 4.567758 61 Au 3.800489 12.397011 6.903721 62 Au 5.638127 11.834470 10.190586 63 S 3.601729 12.533114 9.236441 64 Au 9.994231 9.859416 6.933167 65 C 3.451463 8.989129 2.603308 66 C 7.419299 4.885039 2.064116 67 C 5.107235 8.425331 11.550005 68 C 6.978694 3.237113 10.243821 69 C 2.344490 11.278248 9.693664 70 C 3.418971 14.271755 4.205273 71 C 7.377845 9.506440 1.918819 72 C 8.257319 12.846573 12.083866 73 C 5.687681 15.556543 10.568413 74 C 11.358393 15.305612 11.684687 75 C 12.253226 15.946477 2.686541 76 C 6.843003 15.072619 2.391895 77 C 11.202720 12.451646 2.034219 78 C 15.499741 15.793271 4.600040 79 C 14.947954 15.812266 10.052315 80 C 13.171974 10.141107 12.419785 81 C 16.812556 10.743019 10.951044 82 C 13.513682 5.968519 11.905463 83 C 14.382554 4.514583 3.186085 84 C 16.067334 10.015148 2.702746 85 C 12.149469 7.661049 2.163298 86 C 9.421087 2.052434 4.386177 87 C 12.436111 2.657752 10.003623 88 C 10.249337 7.957599 12.301610 89 H 2.830875 8.285767 2.033547 90 H 4.395919 9.167369 2.080861 91 H 2.919470 9.938289 2.741020 92 H 6.653380 4.564412 1.346251 93 H 8.297558 4.229508 1.997741 94 H 7.722187 5.917651 1.861578 95 H 6.199701 8.361074 11.505379 96 H 4.715159 7.712946 12.287367 97 H 4.807398 9.448182 11.814179 98 H 7.718957 2.461257 10.014714 99 H 6.064786 2.781338 10.646013 100 H 7.400440 3.942812 10.966939 101 H 2.228564 11.311067 10.784355 102 H 2.642874 10.273485 9.375539 103 H 1.401962 11.567404 9.211829 104 H 2.491455 14.630289 4.669706 105 H 3.352744 14.388829 3.116093 106 H 4.276390 14.829267 4.598428 107 H 7.041724 8.850758 2.730659 108 H 8.346157 9.154435 1.540824 109 H 6.642958 9.519594 1.103819 110 H 8.321421 13.659434 11.347910 111 H 9.259912 12.620688 12.469664 112 H 7.593319 13.127536 12.912062 113 H 6.126199 14.818946 11.247727 114 H 4.652385 15.271413 10.343796 115 H 5.713376 16.554599 11.023853 116 H 10.900626 16.060749 12.336469 117 H 12.431170 15.223394 11.899963 118 H 10.885930 14.331611 11.839696 119 H 12.121114 16.910773 2.179220 120 H 11.664665 15.177334 2.180956 121 H 13.310270 15.655800 2.683664 122 H 5.826890 14.677712 2.270597 123 H 7.564406 14.315739 2.066936 124 H 6.962414 15.989837 1.800935 125 H 11.597743 13.105757 1.246735 126 H 10.725519 13.037881 2.827736 127 H 10.468081 11.759055 1.605733 128 H 15.590294 15.900824 3.511664 129 H 16.300441 16.360741 5.090679 130 H 14.521650 16.151739 4.940815 131 H 13.997609 16.097022 9.587558 132 H 15.759572 16.451697 9.682832 133 H 14.880177 15.903036 11.143764 134 H 12.520545 9.491572 13.017593 135 H 13.788480 10.747136 13.095678 136 H 13.809181 9.533356 11.762900 137 H 17.145954 11.761946 10.720281 138 H 17.618892 10.183769 11.441999 139 H 15.934386 10.789122 11.602516 140 H 12.777379 5.161476 12.012590 141 H 13.031959 6.931128 12.094250 142 H 14.341414 5.820375 12.611285 143 H 13.836839 3.569753 3.301310 144 H 15.351569 4.334997 2.703640 145 H 13.787222 5.211825 2.588868 146 H 16.256679 11.092213 2.616842 147 H 15.040791 9.796434 2.390774 148 H 16.779708 9.457194 2.081224 149 H 12.779335 7.697194 3.060510 150 H 12.050186 8.671485 1.747641 151 H 12.586844 6.990168 1.412655 152 H 8.525730 2.607915 4.684422 153 H 9.451868 1.081747 4.897197 154 H 9.425631 1.896763 3.299834 155 H 13.153606 3.413294 9.666065 156 H 12.682533 1.680669 9.569319 157 H 12.443560 2.588998 11.098817 158 H 11.192517 8.103165 11.768933 159 H 10.405283 7.373343 13.218075 160 H 9.810283 8.936014 12.538524 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.164E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.118862 Norm of Displacement of Cartesian Coordinates: 0.103001 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 252 -18979.0203267 -0.0000147 0.000314 0.017889 Step 252 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.147015E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.313976E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.178890E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610050Ha -20.4276397Ha 1.49E-02 111.0m 1 Ef -18978.602930Ha -20.4205203Ha 1.16E-02 111.0m 2 Ef -18978.611014Ha -20.4286036Ha 2.56E-03 111.0m 3 Ef -18978.610279Ha -20.4278691Ha 1.24E-03 111.0m 4 Ef -18978.610171Ha -20.4277613Ha 8.61E-04 111.1m 5 Ef -18978.610130Ha -20.4277204Ha 5.97E-04 111.1m 6 Ef -18978.610122Ha -20.4277117Ha 9.14E-05 111.1m 7 Ef -18978.610142Ha -20.4277316Ha 3.98E-05 111.1m 8 Ef -18978.610146Ha -20.4277362Ha 1.91E-05 111.1m 9 Ef -18978.610148Ha -20.4277377Ha 1.10E-05 111.2m 10 Ef -18978.610148Ha -20.4277384Ha 6.55E-06 111.2m 11 Ef -18978.610149Ha -20.4277392Ha 2.54E-06 111.2m 12 Ef -18978.610150Ha -20.4277396Ha 1.12E-06 111.2m 13 Ef -18978.610150Ha -20.4277398Ha 6.86E-07 111.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16866Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11988Ha -3.262eV 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 16.615624 21.002158 17.365427 0.000071 -0.000029 -0.000136 df S 14.423184 21.351851 21.393397 -0.000274 -0.000122 -0.000290 df Au 16.815745 20.814161 8.630007 -0.000271 0.000095 0.000088 df S 14.379033 21.221643 4.731808 0.000103 0.000042 0.000063 df Au 18.241771 24.077151 13.021064 -0.000703 -0.000118 -0.000492 df Au 21.950144 26.481254 16.042752 0.000128 0.001978 0.000442 df Au 13.907151 25.463767 10.221933 -0.000270 0.002167 -0.000011 df Au 14.438087 15.479158 12.637353 -0.000139 -0.000070 -0.000042 df Au 10.517545 17.511602 15.656859 -0.004043 -0.002933 0.000153 df Au 15.522412 11.037973 9.938561 -0.004191 -0.003065 -0.000210 df Au 23.386191 22.316444 13.260595 0.000581 -0.000100 -0.000544 df Au 26.860162 19.851693 16.156703 -0.006453 0.001517 -0.000696 df Au 22.288552 26.587934 10.634872 -0.001051 -0.002050 0.000494 df Au 27.488942 19.664509 10.858129 0.005882 -0.001271 0.000718 df Au 13.489282 20.864982 12.898077 0.000377 0.000840 -0.001171 df S 8.212495 15.162612 18.762708 0.000042 0.000069 0.000269 df S 30.925556 18.027108 8.403321 -0.000051 -0.000036 0.000082 df Au 23.841554 16.500068 13.172802 0.000433 0.001250 -0.000556 df Au 21.641474 19.217148 17.631784 0.000136 -0.000182 -0.000189 df S 22.853075 21.278266 21.621846 0.000004 0.000025 -0.000200 df Au 22.086931 19.593416 8.817296 -0.000020 -0.000106 -0.000416 df S 23.792866 21.641254 5.066121 0.000035 0.000068 0.000094 df Au 23.579606 12.184207 16.336034 0.004162 -0.001472 0.001424 df S 22.130751 30.549594 8.379989 -0.000024 -0.000259 -0.000188 df S 21.125722 29.995884 18.807689 0.000062 0.000726 -0.000032 df Au 19.614606 12.981979 13.024252 -0.001081 -0.000273 -0.000883 df S 26.842937 11.122584 19.290264 0.000421 -0.000348 -0.000310 df Au 24.045165 11.671910 10.921452 -0.004440 0.001719 -0.000810 df S 27.790503 9.751792 9.210123 -0.000066 -0.000124 0.000013 df S 31.073190 18.749890 17.671761 0.000017 -0.000191 0.000140 df Au 15.547125 10.793229 15.250362 0.004424 0.003251 0.000276 df S 12.359877 7.682223 16.368547 -0.000111 0.000026 0.000293 df S 12.694335 8.887769 7.093191 -0.000113 0.000091 0.000099 df S 13.359526 29.315986 7.866375 -0.000054 0.000004 0.000131 df Au 17.475899 15.698254 17.299883 -0.000204 0.000027 -0.000089 df S 17.105353 13.373482 21.229978 0.000096 0.000057 -0.000212 df Au 18.428903 15.712770 8.541901 0.000041 0.000421 0.000059 df S 19.768635 13.328037 4.818026 -0.000125 0.000029 0.000047 df Au 13.619595 25.333500 15.578470 -0.000035 -0.002061 0.000457 df Au 10.319725 17.875104 10.284191 0.003868 0.002723 0.000086 df S 7.030993 15.636391 8.080481 0.000446 -0.000135 0.000029 df S 12.446915 29.547097 16.944785 -0.000000 0.000353 0.000062 df Au 10.290660 11.428223 17.564299 0.000053 -0.000219 -0.000497 df Au 9.903769 12.315464 7.518694 -0.000053 0.000114 0.000031 df Au 16.775676 29.689018 17.954323 0.000340 -0.000431 -0.000431 df Au 17.743504 29.899960 8.182102 0.000211 -0.000224 -0.000184 df Au 28.920809 14.990965 18.637959 0.000043 0.000272 -0.000165 df Au 29.281078 13.911189 8.701095 0.000135 0.000092 -0.000124 df Au 20.276938 9.598337 7.210090 0.000129 -0.000150 0.000066 df S 20.704750 5.591225 9.118951 -0.000074 0.000041 0.000083 df Au 20.434498 6.154086 13.506668 -0.000043 -0.000035 -0.000017 df Au 19.187267 9.843656 19.455668 0.000021 0.000053 0.000096 df S 20.280709 5.796434 17.922525 -0.000069 -0.000014 -0.000053 df Au 26.417682 24.273170 7.532317 0.000032 0.000079 0.000097 df S 29.766287 26.496546 9.462807 0.000046 0.000059 -0.000031 df Au 29.055031 26.388223 13.835229 -0.000101 0.000138 -0.000069 df Au 25.757440 24.026339 19.663055 -0.000121 0.000136 0.000099 df S 29.102314 26.601577 18.260468 0.000204 -0.000033 -0.000005 df Au 10.634931 22.329468 6.873900 0.000128 0.000121 -0.000042 df S 6.727551 23.578627 8.631795 0.000177 -0.000077 0.000195 df Au 7.185862 23.431336 13.044879 -0.000114 -0.000019 0.000091 df Au 10.652627 22.363131 19.253065 -0.000262 -0.000319 0.000059 df S 6.806217 23.685912 17.451830 0.000182 0.000022 -0.000223 df Au 18.888361 18.632580 13.102457 0.001567 -0.002231 0.003159 df C 6.520196 16.987009 4.923781 -0.000136 0.000062 -0.000113 df C 14.020606 9.230806 3.902347 -0.000007 -0.000011 -0.000121 df C 9.652147 15.920574 21.830547 -0.000175 -0.000035 -0.000151 df C 13.187047 6.119642 19.358063 -0.000064 -0.000075 -0.000113 df C 4.426032 21.318493 18.311311 0.000056 0.000134 0.000065 df C 6.458299 26.970668 7.943326 0.000052 0.000090 -0.000128 df C 13.942529 17.957768 3.629994 -0.000028 -0.000199 0.000004 df C 15.594830 24.280912 22.836087 0.000792 0.000423 0.000252 df C 10.741013 29.398573 19.965091 -0.000034 -0.000100 0.000040 df C 21.461746 28.907447 22.087315 0.000065 -0.000145 0.000085 df C 23.150442 30.145517 5.081360 -0.000032 0.000049 -0.000042 df C 12.930872 28.476993 4.519865 -0.000065 -0.000009 -0.000021 df C 21.165177 23.538561 3.848513 -0.000044 -0.000110 0.000066 df C 29.292112 29.843415 8.689534 -0.000016 -0.000114 0.000080 df C 28.246167 29.880156 18.986338 -0.000099 -0.000051 0.000018 df C 24.896487 19.159904 23.467554 -0.000195 -0.000321 0.000037 df C 31.773386 20.306093 20.693519 -0.000026 0.000102 0.000041 df C 25.541136 11.281342 22.501664 -0.000450 -0.000174 -0.000192 df C 27.177648 8.528478 6.021662 -0.000008 0.000072 0.000081 df C 30.356935 18.926769 5.098996 -0.000061 0.000098 0.000009 df C 22.960167 14.476943 4.093723 -0.000046 -0.000090 0.000007 df C 17.803077 3.879203 8.289678 0.000043 -0.000004 0.000020 df C 23.512661 5.025748 18.897268 0.000076 -0.000163 -0.000063 df C 19.371664 15.030807 23.248616 -0.000022 -0.000187 -0.000016 df H 5.351161 15.653980 3.847735 0.000069 -0.000045 0.000001 df H 8.304804 17.326931 3.937390 0.000020 0.000006 0.000011 df H 5.510082 18.778254 5.182513 0.000027 -0.000014 0.000002 df H 12.571215 8.626006 2.547534 -0.000000 0.000014 -0.000001 df H 15.678453 7.989579 3.776581 0.000013 -0.000018 0.000006 df H 14.595915 11.180882 3.517645 0.000063 -0.000021 0.000019 df H 11.716562 15.796932 21.746521 0.000014 -0.000010 0.000016 df H 8.910289 14.574140 23.223325 0.000000 -0.000013 0.000009 df H 9.087762 17.853794 22.331068 0.000075 0.000040 -0.000023 df H 14.586080 4.653481 18.924888 0.000037 0.000046 0.000010 df H 11.461313 5.257389 20.120066 -0.000000 0.000044 -0.000004 df H 13.985166 7.453039 20.724079 0.000017 0.000006 0.000013 df H 4.203744 21.379829 20.372024 0.000008 0.000018 -0.000039 df H 4.987205 19.419009 17.710063 -0.000032 0.000037 -0.000042 df H 2.647312 21.868080 17.397924 0.000027 0.000015 -0.000080 df H 4.706257 27.647728 8.822549 0.000030 0.000061 0.000020 df H 6.331081 27.189233 5.884963 0.000002 0.000021 0.000020 df H 8.079152 28.025490 8.683368 0.000017 0.000026 0.000058 df H 13.308247 16.719673 5.165295 0.000010 0.000026 -0.000018 df H 15.772423 17.293222 2.915446 -0.000021 0.000038 -0.000050 df H 12.553147 17.981848 2.090505 0.000032 0.000035 -0.000036 df H 15.720617 25.815173 21.443560 -0.000273 0.000046 0.000036 df H 17.486566 23.855608 23.573288 -0.000120 -0.000056 -0.000008 df H 14.332025 24.814733 24.393629 -0.000142 0.000030 -0.000067 df H 11.568041 28.006774 21.251964 0.000004 0.000067 0.000008 df H 8.785957 28.858306 19.536597 -0.000030 -0.000032 0.000022 df H 10.787381 31.285380 20.824205 0.000011 0.000012 0.000033 df H 20.598658 30.332585 23.322581 0.000026 0.000025 -0.000001 df H 23.489240 28.750156 22.491325 -0.000024 0.000084 -0.000018 df H 20.566976 27.067396 22.377408 -0.000055 0.000040 -0.000020 df H 22.896034 31.968117 4.124824 0.000005 0.000004 0.000005 df H 22.041294 28.690373 4.124891 0.000014 -0.000009 -0.000005 df H 25.149374 29.600659 5.073199 0.000013 -0.000065 -0.000009 df H 11.011900 27.727450 4.291477 0.000028 -0.000002 -0.000010 df H 14.296402 27.048805 3.905931 0.000015 0.000007 0.000007 df H 13.153047 30.210477 3.402873 0.000003 -0.000009 0.000012 df H 21.911099 24.775528 2.360805 -0.000017 -0.000013 -0.000037 df H 20.266989 24.646764 5.350060 0.000037 0.000045 -0.000012 df H 19.773333 22.232809 3.039838 0.000014 0.000013 -0.000009 df H 29.460613 30.047911 6.632769 -0.000033 0.000019 0.000003 df H 30.805963 30.915365 9.616125 -0.000010 0.000004 -0.000007 df H 27.444835 30.521115 9.336279 -0.000027 0.000017 -0.000009 df H 26.449929 30.416312 18.107736 0.000033 0.000024 -0.000038 df H 29.779319 31.088228 18.286082 0.000042 0.000001 0.000026 df H 28.118743 30.055061 21.048666 0.000009 0.000020 0.000001 df H 23.664721 17.932468 24.596017 0.000013 0.000097 -0.000041 df H 26.063484 20.302937 24.744936 0.000067 -0.000010 -0.000010 df H 26.099633 18.011703 22.224819 0.000127 0.000085 0.000007 df H 32.406951 22.229694 20.254617 0.000054 -0.000065 -0.000021 df H 33.294863 19.248529 21.624163 -0.000029 -0.000025 0.000011 df H 30.112481 20.397343 21.922410 0.000009 -0.000000 -0.000020 df H 24.151512 9.754621 22.704232 0.000176 -0.000083 0.000029 df H 24.629523 13.099686 22.858466 0.000228 0.000135 0.000101 df H 27.105513 11.002927 23.835648 0.000022 0.000078 0.000044 df H 26.151348 6.740489 6.242252 0.000010 -0.000019 -0.000005 df H 29.007863 8.192600 5.106773 0.000017 -0.000048 0.000015 df H 26.047279 9.842463 4.894267 0.000012 0.000004 -0.000001 df H 30.717490 20.961592 4.936164 0.000032 -0.000022 -0.000005 df H 28.415482 18.516044 4.512806 0.000009 -0.000037 -0.000012 df H 31.699844 17.870445 3.922533 -0.000001 -0.000018 0.000007 df H 24.149829 14.541277 5.789845 0.000006 0.000004 -0.000004 df H 22.776296 16.387593 3.310458 0.000022 -0.000002 0.000008 df H 23.786380 13.209270 2.674819 0.000009 -0.000011 -0.000010 df H 16.112209 4.929460 8.855652 -0.000051 0.000011 0.000009 df H 17.862162 2.045178 9.255857 -0.000059 0.000004 0.000043 df H 17.808673 3.584973 6.236809 -0.000086 0.000009 0.000005 df H 24.865459 6.455919 18.258875 -0.000001 0.000031 0.000046 df H 23.979086 3.180559 18.074264 -0.000043 -0.000002 0.000006 df H 23.529026 4.893832 20.966728 -0.000027 0.000036 0.000004 df H 21.152965 15.309376 22.241380 -0.000031 0.000032 -0.000006 df H 19.668497 13.921147 24.976488 -0.000043 0.000038 -0.000011 df H 18.541340 16.877640 23.703627 0.000010 0.000044 0.000001 df binding energy -20.8379405Ha -567.02945eV -13076.266kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3104530Ha Electrostatic = 5.2275751Ha Exchange-correlation = 7.3492158Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102007Ha ===================== Total DFT-D energy = -18979.0203505Ha Total Energy Binding E Time Iter Ef -18979.020351Ha -20.8379405Ha 111.4m 15 Df binding energy extrapolated to T=0K -20.8379405 Ha -567.02945 eV Evaluating last optimization step: Predicted energy change = -0.164E-04 Ha Actual energy change = -0.238E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.792610 11.113863 9.189388 2 S 7.632420 11.298913 11.320898 3 Au 8.898509 11.014379 4.566803 4 S 7.609057 11.230010 2.503965 5 Au 9.653129 12.741080 6.890450 6 Au 11.615516 14.013276 8.489459 7 Au 7.359347 13.474845 5.409214 8 Au 7.640307 8.191218 6.687399 9 Au 5.565645 9.266740 8.285253 10 Au 8.214107 5.841044 5.259260 11 Au 12.375439 11.809354 7.017204 12 Au 14.213786 10.505064 8.549759 13 Au 11.794594 14.069729 5.627732 14 Au 14.546521 10.406010 5.745874 15 Au 7.138221 11.041273 6.825368 16 S 4.345865 8.023709 9.928797 17 S 16.365100 9.539535 4.446846 18 Au 12.616407 8.731460 6.970746 19 Au 11.452175 10.169277 9.330338 20 S 12.093327 11.259973 11.441788 21 Au 11.687901 10.368389 4.665912 22 S 12.590642 11.452059 2.680876 23 Au 12.477790 6.447605 8.644657 24 S 11.711089 16.166149 4.434499 25 S 11.179250 15.873138 9.952601 26 Au 10.379602 6.869768 6.892138 27 S 14.204670 5.885818 10.207968 28 Au 12.724153 6.176509 5.779384 29 S 14.706101 5.160426 4.873787 30 S 16.443224 9.922014 9.351493 31 Au 8.227184 5.711531 8.070144 32 S 6.540565 4.065257 8.661862 33 S 6.717553 4.703205 3.753555 34 S 7.069557 15.513352 4.162706 35 Au 9.247847 8.307158 9.154704 36 S 9.051763 7.076942 11.234421 37 Au 9.752155 8.314840 4.520179 38 S 10.461111 7.052894 2.549590 39 Au 7.207179 13.405911 8.243771 40 Au 5.460963 9.459098 5.442159 41 S 3.720641 8.274422 4.276006 42 S 6.586624 15.635650 8.966794 43 Au 5.445583 6.047555 9.294627 44 Au 5.240849 6.517063 3.978722 45 Au 8.877305 15.710752 9.501018 46 Au 9.389458 15.822377 4.329782 47 Au 15.304233 7.932877 9.862783 48 Au 15.494879 7.361484 4.604421 49 Au 10.730093 5.079221 3.815416 50 S 10.956482 2.958749 4.825541 51 Au 10.813471 3.256602 7.147421 52 Au 10.153464 5.209039 10.295496 53 S 10.732089 3.067341 9.484192 54 Au 13.979635 12.844808 3.985931 55 S 15.751640 14.021368 5.007502 56 Au 15.375260 13.964046 7.321288 57 Au 13.630250 12.714191 10.405241 58 S 15.400281 14.076949 9.663024 59 Au 5.627763 11.816246 3.637511 60 S 3.560067 12.477272 4.567749 61 Au 3.802595 12.399329 6.903053 62 Au 5.637127 11.834059 10.188283 63 S 3.601695 12.534045 9.235111 64 Au 9.995290 9.859937 6.933522 65 C 3.450339 8.989138 2.605553 66 C 7.419385 4.884732 2.065033 67 C 5.107696 8.424805 11.552228 68 C 6.978285 3.238375 10.243846 69 C 2.342155 11.281261 9.689928 70 C 3.417585 14.272263 4.203427 71 C 7.378069 9.502842 1.920910 72 C 8.252429 12.848905 12.084337 73 C 5.683899 15.557055 10.565071 74 C 11.357067 15.297162 11.688104 75 C 12.250686 15.952320 2.688940 76 C 6.842723 15.069376 2.391809 77 C 11.200129 12.456070 2.036545 78 C 15.500718 15.792455 4.598303 79 C 14.947228 15.811898 10.047138 80 C 13.174654 10.138985 12.418495 81 C 16.813752 10.745522 10.950539 82 C 13.515787 5.969829 11.907368 83 C 14.381792 4.513076 3.186526 84 C 16.064198 10.015615 2.698273 85 C 12.149997 7.660868 2.166305 86 C 9.420982 2.052786 4.386708 87 C 12.442365 2.659511 10.000004 88 C 10.251043 7.953961 12.302638 89 H 2.831712 8.283730 2.036134 90 H 4.394713 9.169017 2.083577 91 H 2.915810 9.937024 2.742468 92 H 6.652401 4.564686 1.348097 93 H 8.296680 4.227903 1.998480 94 H 7.723825 5.916668 1.861457 95 H 6.200138 8.359377 11.507763 96 H 4.715122 7.712303 12.289254 97 H 4.809036 9.447821 11.817092 98 H 7.718621 2.462516 10.014619 99 H 6.065066 2.782091 10.647080 100 H 7.400631 3.943978 10.966710 101 H 2.224526 11.313718 10.780411 102 H 2.639115 10.276097 9.371762 103 H 1.400897 11.572089 9.206585 104 H 2.490444 14.630547 4.668692 105 H 3.350264 14.387922 3.114188 106 H 4.275303 14.830451 4.595040 107 H 7.042421 8.847670 2.733356 108 H 8.346407 9.151179 1.542788 109 H 6.642839 9.515584 1.106248 110 H 8.318992 13.660801 11.347443 111 H 9.253492 12.623844 12.474447 112 H 7.584181 13.131391 12.908553 113 H 6.121543 14.820547 11.246055 114 H 4.649328 15.271158 10.338322 115 H 5.708436 16.555510 11.019695 116 H 10.900340 16.051313 12.341778 117 H 12.429970 15.213928 11.901896 118 H 10.883575 14.323449 11.841614 119 H 12.116060 16.916799 2.182763 120 H 11.663750 15.182291 2.182798 121 H 13.308476 15.663994 2.684621 122 H 5.827246 14.672735 2.270952 123 H 7.565330 14.313611 2.066929 124 H 6.960293 15.986696 1.800723 125 H 11.594854 13.110645 1.249284 126 H 10.724829 13.042506 2.831130 127 H 10.463597 11.765096 1.608613 128 H 15.589885 15.900670 3.509910 129 H 16.301813 16.359707 5.088634 130 H 14.523181 16.151079 4.940546 131 H 13.996700 16.095619 9.582201 132 H 15.758537 16.451182 9.676578 133 H 14.879798 15.904454 11.138475 134 H 12.522831 9.489453 13.015652 135 H 13.792202 10.743852 13.094456 136 H 13.811331 9.531383 11.760867 137 H 17.149020 11.763448 10.718282 138 H 17.618883 10.185883 11.443014 139 H 15.934839 10.793809 11.600840 140 H 12.780430 5.161923 12.014562 141 H 13.033382 6.932055 12.096179 142 H 14.343620 5.822498 12.613282 143 H 13.838697 3.566913 3.303257 144 H 15.350300 4.335337 2.702388 145 H 13.783626 5.208407 2.589935 146 H 16.254995 11.092397 2.612106 147 H 15.036826 9.798269 2.388074 148 H 16.774835 9.456632 2.075715 149 H 12.779539 7.694913 3.063854 150 H 12.052697 8.671941 1.751819 151 H 12.587210 6.990045 1.415453 152 H 8.526214 2.608558 4.686209 153 H 9.452249 1.082261 4.897988 154 H 9.423944 1.897086 3.300377 155 H 13.158234 3.416325 9.662180 156 H 12.689186 1.683079 9.564488 157 H 12.451024 2.589705 11.095115 158 H 11.193667 8.101373 11.769631 159 H 10.408120 7.366754 13.216988 160 H 9.811655 8.931262 12.543419 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.153E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.117558 Norm of Displacement of Cartesian Coordinates: 0.103997 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 253 -18979.0203505 -0.0000238 0.000304 0.020271 Step 253 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.238139E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.303696E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.202710E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610076Ha -20.4276656Ha 1.49E-02 111.4m 1 Ef -18978.602945Ha -20.4205348Ha 1.16E-02 111.4m 2 Ef -18978.611031Ha -20.4286209Ha 2.56E-03 111.5m 3 Ef -18978.610296Ha -20.4278857Ha 1.24E-03 111.5m 4 Ef -18978.610188Ha -20.4277779Ha 8.59E-04 111.5m 5 Ef -18978.610147Ha -20.4277370Ha 5.97E-04 111.5m 6 Ef -18978.610138Ha -20.4277283Ha 9.13E-05 111.5m 7 Ef -18978.610158Ha -20.4277481Ha 3.98E-05 111.6m 8 Ef -18978.610163Ha -20.4277528Ha 1.91E-05 111.6m 9 Ef -18978.610164Ha -20.4277542Ha 1.11E-05 111.6m 10 Ef -18978.610165Ha -20.4277549Ha 6.53E-06 111.6m 11 Ef -18978.610166Ha -20.4277558Ha 2.54E-06 111.6m 12 Ef -18978.610166Ha -20.4277562Ha 1.13E-06 111.7m 13 Ef -18978.610166Ha -20.4277563Ha 6.91E-07 111.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16866Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11985Ha -3.261eV 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 16.617554 21.003401 17.367155 0.000014 -0.000068 -0.000163 df S 14.421140 21.351787 21.394126 -0.000215 0.000021 -0.000169 df Au 16.817571 20.813541 8.630718 -0.000208 0.000057 0.000152 df S 14.377437 21.215223 4.733189 0.000153 0.000024 0.000012 df Au 18.241977 24.077002 13.020516 -0.000782 -0.000116 -0.000544 df Au 21.950243 26.480414 16.042295 0.000149 0.001981 0.000343 df Au 13.907837 25.462103 10.223434 -0.000216 0.002170 0.000142 df Au 14.439456 15.480285 12.639859 -0.000182 0.000022 -0.000086 df Au 10.518304 17.510018 15.661121 -0.004140 -0.003031 0.000269 df Au 15.526745 11.038925 9.942034 -0.004185 -0.003084 -0.000201 df Au 23.387998 22.316678 13.260366 0.000526 -0.000048 -0.000609 df Au 26.864991 19.847040 16.151786 -0.006292 0.001415 -0.000726 df Au 22.289009 26.587951 10.634896 -0.001060 -0.002156 0.000494 df Au 27.490570 19.665563 10.853761 0.005869 -0.001219 0.000736 df Au 13.491944 20.864226 12.900010 0.000409 0.000957 -0.001199 df S 8.213963 15.164813 18.768425 0.000138 0.000107 0.000243 df S 30.925198 18.028000 8.395350 -0.000023 -0.000078 0.000097 df Au 23.841756 16.500237 13.168692 0.000357 0.001271 -0.000575 df Au 21.644683 19.214726 17.632756 0.000146 -0.000272 -0.000136 df S 22.856843 21.277176 21.622664 0.000045 0.000104 -0.000185 df Au 22.091177 19.595951 8.816563 0.000100 -0.000060 -0.000446 df S 23.787157 21.646062 5.064101 -0.000031 0.000088 0.000186 df Au 23.587681 12.188012 16.337370 0.004221 -0.001450 0.001414 df S 22.128779 30.553936 8.385105 0.000011 -0.000168 -0.000270 df S 21.120092 29.987347 18.816124 0.000013 0.000682 0.000116 df Au 19.617343 12.981035 13.030839 -0.000988 -0.000338 -0.000845 df S 26.847397 11.124861 19.294352 0.000370 -0.000286 -0.000311 df Au 24.043707 11.666838 10.923652 -0.004499 0.001684 -0.000798 df S 27.791311 9.753328 9.209166 -0.000030 -0.000139 0.000019 df S 31.077426 18.749961 17.670627 -0.000019 -0.000175 0.000129 df Au 15.547690 10.794491 15.254301 0.004505 0.003263 0.000325 df S 12.357385 7.683849 16.370411 -0.000193 -0.000069 0.000308 df S 12.695701 8.891128 7.097267 -0.000020 0.000028 -0.000009 df S 13.359929 29.310836 7.863309 0.000017 -0.000053 0.000114 df Au 17.475355 15.701962 17.303084 -0.000267 0.000169 0.000013 df S 17.110396 13.371590 21.229985 0.000109 0.000061 -0.000253 df Au 18.433295 15.715000 8.546679 0.000023 0.000600 0.000109 df S 19.768541 13.330747 4.820212 -0.000193 -0.000013 0.000030 df Au 13.617913 25.330748 15.577831 -0.000072 -0.002193 0.000380 df Au 10.322406 17.875675 10.287782 0.004029 0.002785 0.000152 df S 7.028348 15.639467 8.087175 0.000300 -0.000044 0.000114 df S 12.445426 29.546348 16.938527 0.000110 0.000355 0.000081 df Au 10.289776 11.429871 17.568222 0.000036 -0.000206 -0.000461 df Au 9.903260 12.318309 7.524018 -0.000027 0.000073 -0.000003 df Au 16.771336 29.684343 17.955889 0.000256 -0.000426 -0.000524 df Au 17.742468 29.899766 8.182660 0.000178 -0.000241 -0.000219 df Au 28.925192 14.991769 18.640278 -0.000006 0.000183 -0.000151 df Au 29.280668 13.912460 8.695710 0.000149 0.000094 -0.000138 df Au 20.277080 9.598366 7.207416 0.000161 -0.000160 0.000057 df S 20.706183 5.591142 9.114544 -0.000044 0.000064 0.000019 df Au 20.439347 6.157419 13.502943 -0.000037 0.000023 0.000030 df Au 19.192861 9.842470 19.454226 0.000035 0.000045 0.000117 df S 20.289119 5.796639 17.919000 -0.000122 -0.000055 -0.000066 df Au 26.416061 24.274064 7.528757 0.000024 0.000066 0.000088 df S 29.766958 26.493089 9.458577 -0.000003 0.000001 -0.000025 df Au 29.055691 26.383868 13.831084 -0.000099 0.000127 0.000015 df Au 25.760071 24.022442 19.659958 -0.000106 0.000104 0.000112 df S 29.102208 26.599030 18.255182 0.000142 -0.000012 -0.000071 df Au 10.633115 22.326911 6.874693 0.000111 0.000082 -0.000004 df S 6.725534 23.579664 8.631825 0.000054 -0.000078 0.000248 df Au 7.190667 23.435588 13.043962 -0.000006 0.000009 0.000089 df Au 10.651777 22.363474 19.251715 -0.000316 -0.000238 -0.000043 df S 6.807639 23.688835 17.450432 0.000210 -0.000082 -0.000194 df Au 18.889990 18.633599 13.102503 0.001543 -0.002240 0.002952 df C 6.516952 16.987280 4.928881 -0.000054 0.000114 -0.000181 df C 14.018463 9.231933 3.905287 -0.000039 -0.000046 -0.000083 df C 9.655297 15.920512 21.835731 -0.000200 -0.000017 -0.000202 df C 13.186878 6.122755 19.359464 -0.000115 0.000117 -0.000185 df C 4.424341 21.323987 18.306473 0.000092 0.000201 0.000054 df C 6.454900 26.971280 7.940177 -0.000065 0.000184 -0.000096 df C 13.940441 17.949672 3.635846 -0.000019 -0.000228 -0.000072 df C 15.587705 24.280667 22.837995 0.000587 0.000207 0.000291 df C 10.730979 29.401581 19.954338 -0.000131 -0.000112 0.000076 df C 21.455694 28.890253 22.092340 0.000160 -0.000118 0.000060 df C 23.148370 30.156378 5.086351 -0.000152 0.000093 0.000055 df C 12.933035 28.469390 4.517343 -0.000075 0.000019 -0.000032 df C 21.159782 23.547166 3.853170 0.000062 -0.000184 0.000043 df C 29.294022 29.840736 8.687303 0.000002 -0.000147 -0.000029 df C 28.243414 29.876910 18.979653 -0.000116 -0.000112 -0.000016 df C 24.900731 19.159408 23.468543 -0.000168 -0.000240 0.000121 df C 31.776114 20.309636 20.691152 -0.000021 0.000104 0.000076 df C 25.544058 11.285272 22.504751 -0.000285 -0.000067 -0.000164 df C 27.176386 8.527640 6.022113 -0.000012 0.000091 0.000111 df C 30.354203 18.928684 5.091436 -0.000070 0.000080 -0.000060 df C 22.961692 14.477032 4.097902 -0.000079 -0.000022 0.000020 df C 17.803176 3.879584 8.287709 -0.000014 -0.000049 -0.000013 df C 23.523835 5.029929 18.889485 0.000223 -0.000065 -0.000022 df C 19.378414 15.026269 23.248974 -0.000009 -0.000117 -0.000056 df H 5.350653 15.651183 3.853519 0.000055 -0.000055 -0.000002 df H 8.301410 17.329411 3.943123 0.000011 -0.000006 0.000013 df H 5.502702 18.776567 5.185731 -0.000027 -0.000023 0.000003 df H 12.566985 8.627631 2.552578 -0.000003 0.000022 0.000016 df H 15.675239 7.989401 3.778014 0.000012 -0.000015 0.000005 df H 14.594921 11.181312 3.518859 0.000065 -0.000028 0.000019 df H 11.719616 15.795193 21.751065 0.000020 -0.000036 0.000026 df H 8.913226 14.573673 23.228036 0.000011 -0.000017 0.000013 df H 9.092202 17.853677 22.337790 0.000065 0.000028 -0.000016 df H 14.585643 4.656201 18.925978 0.000040 0.000002 0.000025 df H 11.462616 5.259446 20.123817 0.000012 -0.000010 0.000008 df H 13.986310 7.456178 20.724621 0.000031 -0.000016 0.000012 df H 4.199383 21.385237 20.366895 0.000004 0.000020 -0.000043 df H 4.984026 19.423844 17.705899 -0.000043 0.000038 -0.000038 df H 2.647165 21.875318 17.391077 0.000019 0.000011 -0.000079 df H 4.704023 27.648499 8.821311 0.000050 0.000021 0.000025 df H 6.325327 27.187288 5.881695 0.000029 0.000013 0.000022 df H 8.077075 28.026805 8.676430 0.000050 0.000020 0.000025 df H 13.306982 16.713796 5.173351 0.000012 0.000021 -0.000013 df H 15.770093 17.284364 2.921523 -0.000019 0.000044 -0.000026 df H 12.549883 17.971809 2.097448 0.000018 0.000036 -0.000010 df H 15.720639 25.813388 21.444240 -0.000218 0.000049 0.000029 df H 17.477098 23.855984 23.582011 -0.000064 -0.000039 -0.000083 df H 14.319562 24.818086 24.389763 -0.000140 0.000054 -0.000110 df H 11.554703 28.011535 21.245216 0.000018 0.000075 0.000009 df H 8.777528 28.860628 19.520083 0.000003 -0.000023 -0.000002 df H 10.775130 31.289471 20.811038 0.000027 0.000002 0.000023 df H 20.593832 30.313037 23.331179 -0.000009 0.000001 -0.000005 df H 23.483083 28.729885 22.495150 -0.000048 0.000081 -0.000042 df H 20.558901 27.050592 22.378670 -0.000089 0.000053 -0.000004 df H 22.889350 31.979166 4.131635 0.000015 -0.000011 0.000012 df H 22.043194 28.699277 4.128249 0.000024 -0.000006 -0.000016 df H 25.148889 29.616884 5.076875 0.000046 -0.000073 -0.000015 df H 11.015142 27.716961 4.289171 0.000032 0.000004 -0.000007 df H 14.300691 27.042686 3.904676 0.000011 0.000002 0.000022 df H 13.152702 30.202520 3.399408 -0.000009 -0.000017 0.000017 df H 21.905343 24.785592 2.366534 0.000006 0.000005 -0.000000 df H 20.265176 24.654906 5.357349 0.000025 0.000065 -0.000013 df H 19.764206 22.244792 3.045259 -0.000043 0.000017 0.000025 df H 29.460508 30.046705 6.630596 -0.000052 0.000018 0.000014 df H 30.808578 30.911803 9.613947 -0.000026 0.000034 0.000038 df H 27.447789 30.518802 9.336698 -0.000010 0.000029 0.000026 df H 26.445967 30.410978 18.102364 0.000039 0.000025 -0.000028 df H 29.774939 31.085943 18.277435 0.000053 -0.000006 0.000026 df H 28.117528 30.053277 21.041995 0.000020 0.000034 0.000010 df H 23.669196 17.931628 24.596849 0.000019 0.000067 -0.000084 df H 26.068307 20.302384 24.745294 0.000063 -0.000020 -0.000033 df H 26.103030 18.010537 22.225494 0.000098 0.000052 0.000000 df H 32.411639 22.232145 20.250301 0.000070 -0.000067 -0.000025 df H 33.296176 19.252083 21.624120 -0.000017 -0.000020 0.000008 df H 30.113996 20.403750 21.918236 -0.000009 0.000009 -0.000024 df H 24.154435 9.758262 22.706666 0.000122 -0.000065 0.000016 df H 24.629836 13.102533 22.859549 0.000147 0.000076 0.000077 df H 27.107419 11.007790 23.840037 0.000021 0.000045 0.000034 df H 26.155046 6.737122 6.245079 0.000011 -0.000014 -0.000016 df H 29.005718 8.195904 5.104026 0.000014 -0.000041 0.000007 df H 26.040682 9.838271 4.896218 0.000012 -0.000006 -0.000004 df H 30.717300 20.963092 4.928813 0.000036 -0.000014 0.000005 df H 28.411486 18.520861 4.507417 0.000013 -0.000018 -0.000003 df H 31.694655 17.870832 3.913616 0.000009 -0.000010 0.000011 df H 24.150951 14.537923 5.794470 0.000025 -0.000032 -0.000014 df H 22.780587 16.388589 3.316430 0.000033 -0.000015 0.000024 df H 23.787573 13.209379 2.678684 0.000042 -0.000039 0.000008 df H 16.113199 4.930220 8.855596 -0.000041 0.000012 0.000022 df H 17.862920 2.045504 9.253664 -0.000058 0.000015 0.000042 df H 17.807267 3.585932 6.234797 -0.000069 0.000023 0.000010 df H 24.873479 6.462298 18.250131 -0.000035 -0.000004 0.000030 df H 23.991321 3.185966 18.064248 -0.000056 -0.000016 0.000004 df H 23.542962 4.895741 20.958768 -0.000037 -0.000000 -0.000000 df H 21.157804 15.308131 22.239455 -0.000041 -0.000018 0.000006 df H 19.679433 13.911741 24.973015 -0.000027 0.000035 -0.000007 df H 18.547156 16.870790 23.711085 0.000002 0.000015 0.000020 df binding energy -20.8379647Ha -567.03011eV -13076.281kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3144241Ha Electrostatic = 5.2311721Ha Exchange-correlation = 7.3495733Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102083Ha ===================== Total DFT-D energy = -18979.0203748Ha Total Energy Binding E Time Iter Ef -18979.020375Ha -20.8379647Ha 111.8m 15 Df binding energy extrapolated to T=0K -20.8379647 Ha -567.03011 eV Evaluating last optimization step: Predicted energy change = -0.153E-04 Ha Actual energy change = -0.242E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.793631 11.114521 9.190302 2 S 7.631339 11.298879 11.321284 3 Au 8.899475 11.014051 4.567179 4 S 7.608212 11.226613 2.504696 5 Au 9.653239 12.741001 6.890160 6 Au 11.615568 14.012832 8.489217 7 Au 7.359710 13.473965 5.410008 8 Au 7.641031 8.191814 6.688726 9 Au 5.566047 9.265903 8.287509 10 Au 8.216400 5.841548 5.261098 11 Au 12.376396 11.809478 7.017083 12 Au 14.216341 10.502601 8.547157 13 Au 11.794835 14.069738 5.627745 14 Au 14.547383 10.406568 5.743563 15 Au 7.139629 11.040873 6.826392 16 S 4.346642 8.024874 9.931823 17 S 16.364910 9.540007 4.442628 18 Au 12.616514 8.731549 6.968572 19 Au 11.453873 10.167995 9.330852 20 S 12.095320 11.259397 11.442221 21 Au 11.690148 10.369731 4.665524 22 S 12.587621 11.454603 2.679807 23 Au 12.482063 6.449618 8.645364 24 S 11.710045 16.168447 4.437207 25 S 11.176271 15.868621 9.957064 26 Au 10.381051 6.869268 6.895623 27 S 14.207031 5.887023 10.210131 28 Au 12.723382 6.173825 5.780548 29 S 14.706529 5.161239 4.873281 30 S 16.445466 9.922052 9.350893 31 Au 8.227483 5.712199 8.072228 32 S 6.539247 4.066118 8.662848 33 S 6.718276 4.704982 3.755712 34 S 7.069770 15.510626 4.161084 35 Au 9.247559 8.309120 9.156398 36 S 9.054432 7.075941 11.234424 37 Au 9.754480 8.316020 4.522708 38 S 10.461061 7.054327 2.550746 39 Au 7.206289 13.404455 8.243433 40 Au 5.462382 9.459400 5.444060 41 S 3.719242 8.276050 4.279549 42 S 6.585836 15.635254 8.963482 43 Au 5.445115 6.048427 9.296703 44 Au 5.240579 6.518569 3.981539 45 Au 8.875009 15.708278 9.501847 46 Au 9.388910 15.822275 4.330077 47 Au 15.306552 7.933302 9.864010 48 Au 15.494662 7.362157 4.601571 49 Au 10.730169 5.079237 3.814000 50 S 10.957240 2.958705 4.823209 51 Au 10.816037 3.258366 7.145450 52 Au 10.156425 5.208411 10.294733 53 S 10.736539 3.067449 9.482326 54 Au 13.978778 12.845281 3.984046 55 S 15.751996 14.019539 5.005263 56 Au 15.375609 13.961742 7.319095 57 Au 13.631643 12.712129 10.403602 58 S 15.400225 14.075601 9.660227 59 Au 5.626802 11.814892 3.637931 60 S 3.559000 12.477821 4.567765 61 Au 3.805137 12.401579 6.902567 62 Au 5.636677 11.834241 10.187569 63 S 3.602448 12.535591 9.234371 64 Au 9.996152 9.860476 6.933546 65 C 3.448623 8.989282 2.608251 66 C 7.418251 4.885329 2.066589 67 C 5.109363 8.424772 11.554971 68 C 6.978195 3.240022 10.244587 69 C 2.341260 11.284168 9.687368 70 C 3.415786 14.272587 4.201761 71 C 7.376964 9.498557 1.924007 72 C 8.248658 12.848775 12.085347 73 C 5.678590 15.558647 10.559381 74 C 11.353864 15.288063 11.690763 75 C 12.249590 15.958068 2.691581 76 C 6.843868 15.065352 2.390475 77 C 11.197274 12.460624 2.039010 78 C 15.501729 15.791037 4.597123 79 C 14.945771 15.810180 10.043600 80 C 13.176899 10.138722 12.419018 81 C 16.815195 10.747397 10.949286 82 C 13.517334 5.971909 11.909001 83 C 14.381124 4.512633 3.186765 84 C 16.062753 10.016628 2.694272 85 C 12.150804 7.660915 2.168516 86 C 9.421035 2.052987 4.385667 87 C 12.448277 2.661724 9.995885 88 C 10.254615 7.951559 12.302827 89 H 2.831443 8.282250 2.039194 90 H 4.392917 9.170329 2.086611 91 H 2.911904 9.936131 2.744171 92 H 6.650162 4.565546 1.350766 93 H 8.294979 4.227809 1.999239 94 H 7.723300 5.916896 1.862100 95 H 6.201754 8.358456 11.510168 96 H 4.716676 7.712056 12.291747 97 H 4.811386 9.447759 11.820650 98 H 7.718390 2.463956 10.015196 99 H 6.065755 2.783179 10.649065 100 H 7.401237 3.945639 10.966997 101 H 2.222218 11.316580 10.777697 102 H 2.637433 10.278656 9.369558 103 H 1.400819 11.575920 9.202962 104 H 2.489262 14.630956 4.668037 105 H 3.347219 14.386893 3.112459 106 H 4.274204 14.831146 4.591369 107 H 7.041751 8.844560 2.737620 108 H 8.345174 9.146492 1.546004 109 H 6.641112 9.510272 1.109922 110 H 8.319004 13.659857 11.347803 111 H 9.248482 12.624043 12.479063 112 H 7.577586 13.133165 12.906507 113 H 6.114486 14.823066 11.242484 114 H 4.644868 15.272387 10.329583 115 H 5.701953 16.557675 11.012727 116 H 10.897787 16.040968 12.346328 117 H 12.426712 15.203201 11.903921 118 H 10.879302 14.314557 11.842282 119 H 12.112522 16.922646 2.186367 120 H 11.664756 15.187004 2.184575 121 H 13.308219 15.672580 2.686567 122 H 5.828962 14.667184 2.269731 123 H 7.567600 14.310373 2.066266 124 H 6.960110 15.982485 1.798889 125 H 11.591808 13.115970 1.252316 126 H 10.723869 13.046814 2.834987 127 H 10.458767 11.771437 1.611482 128 H 15.589829 15.900031 3.508760 129 H 16.303198 16.357822 5.087482 130 H 14.524744 16.149854 4.940768 131 H 13.994603 16.092797 9.579358 132 H 15.756219 16.449973 9.672002 133 H 14.879155 15.903509 11.134944 134 H 12.525199 9.489009 13.016092 135 H 13.794754 10.743559 13.094646 136 H 13.813129 9.530766 11.761225 137 H 17.151501 11.764745 10.715998 138 H 17.619577 10.187763 11.442991 139 H 15.935640 10.797199 11.598631 140 H 12.781977 5.163850 12.015850 141 H 13.033548 6.933562 12.096752 142 H 14.344629 5.825071 12.615604 143 H 13.840654 3.565131 3.304754 144 H 15.349165 4.337085 2.700934 145 H 13.780136 5.206189 2.590967 146 H 16.254895 11.093191 2.608215 147 H 15.034711 9.800818 2.385222 148 H 16.772089 9.456837 2.070996 149 H 12.780133 7.693138 3.066301 150 H 12.054967 8.672468 1.754979 151 H 12.587842 6.990102 1.417499 152 H 8.526738 2.608960 4.686180 153 H 9.452650 1.082434 4.896828 154 H 9.423200 1.897594 3.299313 155 H 13.162478 3.419701 9.657553 156 H 12.695660 1.685941 9.559188 157 H 12.458399 2.590715 11.090903 158 H 11.196228 8.100714 11.768613 159 H 10.413907 7.361776 13.215151 160 H 9.814732 8.927638 12.547366 ---------------------------------------------------------------------- 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: 0.112690 Norm of Displacement of Cartesian Coordinates: 0.108624 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 254 -18979.0203748 -0.0000242 0.000319 0.022386 Step 254 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.242154E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.319382E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.223864E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610087Ha -20.4276765Ha 1.49E-02 111.9m 1 Ef -18978.602941Ha -20.4205308Ha 1.16E-02 111.9m 2 Ef -18978.611029Ha -20.4286190Ha 2.56E-03 111.9m 3 Ef -18978.610294Ha -20.4278836Ha 1.24E-03 111.9m 4 Ef -18978.610186Ha -20.4277758Ha 8.58E-04 111.9m 5 Ef -18978.610145Ha -20.4277351Ha 5.97E-04 112.0m 6 Ef -18978.610136Ha -20.4277263Ha 9.13E-05 112.0m 7 Ef -18978.610156Ha -20.4277461Ha 3.98E-05 112.0m 8 Ef -18978.610161Ha -20.4277507Ha 1.91E-05 112.0m 9 Ef -18978.610162Ha -20.4277521Ha 1.10E-05 112.0m 10 Ef -18978.610163Ha -20.4277528Ha 6.55E-06 112.1m 11 Ef -18978.610164Ha -20.4277537Ha 2.54E-06 112.1m 12 Ef -18978.610164Ha -20.4277541Ha 1.12E-06 112.1m 13 Ef -18978.610164Ha -20.4277543Ha 6.83E-07 112.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16866Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11985Ha -3.261eV 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 16.619192 21.005552 17.367868 -0.000018 -0.000091 -0.000179 df S 14.421074 21.349223 21.395188 -0.000044 0.000187 -0.000017 df Au 16.818021 20.812363 8.630508 -0.000166 0.000046 0.000221 df S 14.374093 21.208570 4.733830 0.000213 -0.000022 -0.000067 df Au 18.241224 24.076814 13.018903 -0.000899 -0.000125 -0.000584 df Au 21.949581 26.479873 16.041311 0.000167 0.002036 0.000292 df Au 13.907605 25.460130 10.222491 -0.000172 0.002161 0.000264 df Au 14.440866 15.481107 12.641892 -0.000215 0.000081 -0.000126 df Au 10.518453 17.507500 15.664286 -0.004240 -0.003124 0.000343 df Au 15.531674 11.039236 9.946043 -0.004164 -0.003090 -0.000153 df Au 23.389169 22.317156 13.259148 0.000465 0.000024 -0.000726 df Au 26.869730 19.842882 16.146326 -0.006083 0.001303 -0.000778 df Au 22.289004 26.587771 10.634409 -0.001059 -0.002302 0.000505 df Au 27.491614 19.667690 10.849225 0.005855 -0.001161 0.000771 df Au 13.494060 20.863626 12.901391 0.000460 0.001111 -0.001202 df S 8.216288 15.166461 18.774852 0.000214 0.000098 0.000169 df S 30.925052 18.030576 8.388154 -0.000019 -0.000092 0.000094 df Au 23.841900 16.501093 13.164548 0.000298 0.001269 -0.000611 df Au 21.646676 19.213557 17.633548 0.000071 -0.000343 -0.000071 df S 22.858852 21.276559 21.624109 0.000106 0.000138 -0.000158 df Au 22.093944 19.598344 8.815673 0.000207 -0.000013 -0.000423 df S 23.780592 21.650596 5.061497 -0.000083 0.000099 0.000275 df Au 23.595577 12.192208 16.338325 0.004283 -0.001430 0.001406 df S 22.127252 30.558398 8.389726 0.000031 -0.000051 -0.000365 df S 21.114180 29.978325 18.823958 0.000033 0.000623 0.000209 df Au 19.619752 12.980999 13.037009 -0.000877 -0.000406 -0.000833 df S 26.851337 11.126882 19.298152 0.000320 -0.000235 -0.000352 df Au 24.041798 11.663319 10.925978 -0.004588 0.001686 -0.000738 df S 27.791909 9.756799 9.208502 0.000002 -0.000116 0.000040 df S 31.081555 18.749968 17.667969 -0.000019 -0.000106 0.000073 df Au 15.548402 10.795498 15.257858 0.004563 0.003249 0.000334 df S 12.356280 7.685111 16.372934 -0.000228 -0.000158 0.000271 df S 12.696099 8.894767 7.102774 0.000077 -0.000062 -0.000127 df S 13.360915 29.305607 7.857218 0.000083 -0.000061 0.000090 df Au 17.475211 15.706243 17.306198 -0.000289 0.000337 0.000116 df S 17.115695 13.370868 21.230793 0.000086 0.000019 -0.000275 df Au 18.437161 15.715735 8.549672 -0.000012 0.000717 0.000143 df S 19.770367 13.332070 4.821170 -0.000201 -0.000099 0.000025 df Au 13.616212 25.328338 15.575051 -0.000055 -0.002309 0.000242 df Au 10.324062 17.876052 10.291557 0.004203 0.002865 0.000244 df S 7.023179 15.642634 8.094759 0.000094 0.000089 0.000135 df S 12.443451 29.545329 16.930647 0.000185 0.000324 0.000133 df Au 10.289521 11.431349 17.573059 -0.000037 -0.000122 -0.000408 df Au 9.900384 12.320484 7.531558 0.000008 0.000000 -0.000033 df Au 16.766200 29.678500 17.957001 0.000125 -0.000445 -0.000592 df Au 17.741743 29.899038 8.182439 0.000095 -0.000268 -0.000217 df Au 28.929010 14.992332 18.642199 -0.000081 0.000062 -0.000087 df Au 29.280511 13.915282 8.691275 0.000158 0.000072 -0.000138 df Au 20.278450 9.597998 7.204532 0.000173 -0.000140 0.000037 df S 20.707900 5.590326 9.109907 -0.000028 0.000057 -0.000052 df Au 20.443509 6.160159 13.498930 -0.000019 0.000080 0.000073 df Au 19.197617 9.842198 19.452753 0.000047 0.000014 0.000125 df S 20.295569 5.797659 17.915366 -0.000159 -0.000092 -0.000062 df Au 26.413916 24.274266 7.524692 0.000022 0.000007 0.000070 df S 29.766720 26.489389 9.454675 -0.000062 -0.000064 -0.000019 df Au 29.055572 26.379144 13.827374 -0.000076 0.000090 0.000089 df Au 25.761203 24.018423 19.657269 -0.000093 0.000099 0.000143 df S 29.101070 26.595350 18.250476 0.000054 -0.000029 -0.000138 df Au 10.629383 22.324120 6.874775 0.000072 0.000058 0.000023 df S 6.721730 23.580356 8.631434 -0.000087 -0.000064 0.000224 df Au 7.194414 23.439537 13.043313 0.000083 0.000038 0.000055 df Au 10.652106 22.364285 19.253332 -0.000377 -0.000168 -0.000033 df S 6.810059 23.691845 17.450423 0.000237 -0.000097 -0.000138 df Au 18.891092 18.634740 13.101650 0.001521 -0.002235 0.002749 df C 6.511776 16.987175 4.934997 0.000042 0.000126 -0.000194 df C 14.014476 9.236523 3.909712 -0.000058 -0.000063 -0.000001 df C 9.660491 15.921246 21.841225 -0.000151 0.000007 -0.000182 df C 13.188178 6.124825 19.361600 -0.000116 0.000263 -0.000192 df C 4.425710 21.327390 18.304491 0.000112 0.000209 0.000002 df C 6.452410 26.971411 7.936327 -0.000138 0.000224 -0.000024 df C 13.935721 17.941077 3.643338 -0.000002 -0.000158 -0.000122 df C 15.583389 24.276279 22.840933 0.000135 -0.000069 0.000216 df C 10.719960 29.405277 19.941291 -0.000183 -0.000071 0.000092 df C 21.448157 28.871495 22.096479 0.000181 -0.000044 0.000004 df C 23.149903 30.166159 5.091822 -0.000177 0.000088 0.000134 df C 12.938669 28.460196 4.511804 -0.000050 0.000040 -0.000026 df C 21.153339 23.555487 3.856903 0.000139 -0.000193 -0.000002 df C 29.296563 29.838350 8.685811 0.000016 -0.000114 -0.000116 df C 28.239681 29.872012 18.976720 -0.000090 -0.000126 -0.000041 df C 24.904192 19.162128 23.471846 -0.000066 -0.000065 0.000156 df C 31.778512 20.312134 20.687708 -0.000010 0.000049 0.000082 df C 25.545320 11.289882 22.507180 -0.000003 0.000064 -0.000077 df C 27.175879 8.528549 6.022530 -0.000006 0.000066 0.000106 df C 30.352257 18.931484 5.084498 -0.000044 0.000036 -0.000108 df C 22.964022 14.477872 4.099152 -0.000063 0.000047 0.000012 df C 17.803987 3.879367 8.284093 -0.000087 -0.000072 -0.000035 df C 23.532392 5.034991 18.882601 0.000279 0.000055 0.000024 df C 19.385882 15.024962 23.248340 -0.000009 0.000002 -0.000080 df H 5.347001 15.649052 3.860371 0.000031 -0.000047 -0.000009 df H 8.296084 17.330452 3.949489 0.000000 -0.000012 0.000015 df H 5.494700 18.775261 5.189765 -0.000073 -0.000032 -0.000000 df H 12.561356 8.632145 2.558836 -0.000003 0.000026 0.000025 df H 15.671334 7.994368 3.779685 0.000003 -0.000016 -0.000002 df H 14.589787 11.186125 3.522646 0.000053 -0.000029 0.000012 df H 11.724713 15.795879 21.754830 0.000020 -0.000056 0.000025 df H 8.919587 14.573697 23.233457 0.000011 -0.000003 0.000010 df H 9.096995 17.853875 22.344705 0.000034 0.000008 -0.000005 df H 14.586269 4.657730 18.927248 0.000026 -0.000042 0.000028 df H 11.465107 5.260715 20.127959 0.000019 -0.000063 0.000019 df H 13.988906 7.458178 20.725966 0.000031 -0.000032 0.000007 df H 4.199312 21.388757 20.364817 -0.000010 0.000023 -0.000030 df H 4.985495 19.426986 17.704747 -0.000038 0.000024 -0.000020 df H 2.648867 21.878893 17.388519 -0.000002 0.000011 -0.000049 df H 4.703041 27.650565 8.818745 0.000061 -0.000011 0.000018 df H 6.320915 27.184827 5.877648 0.000053 0.000013 0.000012 df H 8.076573 28.026613 8.668648 0.000077 0.000013 -0.000021 df H 13.302916 16.708664 5.184020 0.000010 0.000008 -0.000005 df H 15.764797 17.273564 2.929578 -0.000011 0.000032 0.000001 df H 12.543643 17.960153 2.106293 -0.000008 0.000023 0.000020 df H 15.724730 25.808111 21.446845 -0.000076 0.000028 0.000007 df H 17.470900 23.851419 23.590595 0.000022 -0.000004 -0.000129 df H 14.312525 24.816950 24.389110 -0.000065 0.000048 -0.000096 df H 11.539148 28.016124 21.236139 0.000030 0.000053 0.000006 df H 8.767946 28.864697 19.500725 0.000040 -0.000010 -0.000033 df H 10.762343 31.294241 20.795492 0.000024 -0.000008 -0.000006 df H 20.586945 30.291210 23.339276 -0.000040 -0.000025 -0.000005 df H 23.475272 28.707499 22.499299 -0.000050 0.000038 -0.000043 df H 20.550013 27.031710 22.378002 -0.000085 0.000045 0.000013 df H 22.886985 31.988766 4.137945 0.000027 -0.000019 0.000013 df H 22.049443 28.706733 4.131818 0.000016 0.000004 -0.000023 df H 25.151989 29.632465 5.083210 0.000052 -0.000057 -0.000014 df H 11.021804 27.705214 4.282687 0.000024 0.000005 -0.000003 df H 14.308503 27.034378 3.901901 0.000005 -0.000008 0.000022 df H 13.157179 30.192382 3.392185 -0.000016 -0.000019 0.000012 df H 21.898376 24.796007 2.371836 0.000020 0.000014 0.000028 df H 20.261355 24.661536 5.363993 0.000009 0.000063 -0.000009 df H 19.755168 22.255810 3.048969 -0.000080 0.000012 0.000058 df H 29.461919 30.045838 6.629226 -0.000057 0.000016 0.000023 df H 30.812292 30.907474 9.612885 -0.000037 0.000053 0.000067 df H 27.451445 30.517346 9.337415 0.000002 0.000031 0.000056 df H 26.440135 30.403969 18.102513 0.000027 0.000018 -0.000004 df H 29.768437 31.083462 18.272796 0.000042 -0.000010 0.000032 df H 28.116220 30.047347 21.039334 0.000020 0.000029 0.000020 df H 23.673791 17.934067 24.601458 0.000015 0.000003 -0.000086 df H 26.071356 20.306915 24.747170 0.000022 -0.000021 -0.000036 df H 26.105673 18.011770 22.229346 0.000028 0.000003 -0.000009 df H 32.413722 22.234653 20.246101 0.000069 -0.000041 -0.000013 df H 33.298402 19.255551 21.622072 -0.000008 -0.000016 0.000012 df H 30.115609 20.407012 21.913745 -0.000026 0.000028 -0.000024 df H 24.154427 9.763560 22.707794 0.000018 -0.000022 0.000001 df H 24.627818 13.105989 22.858401 0.000007 -0.000014 0.000021 df H 27.106667 11.012968 23.844744 0.000011 -0.000007 0.000014 df H 26.159579 6.735493 6.247818 0.000006 -0.000004 -0.000019 df H 29.004592 8.201397 5.101696 0.000006 -0.000016 -0.000002 df H 26.034976 9.835778 4.897959 0.000012 -0.000012 -0.000007 df H 30.716754 20.965677 4.921916 0.000026 -0.000003 0.000014 df H 28.408522 18.525762 4.502376 0.000012 0.000009 0.000014 df H 31.690904 17.872670 3.905566 0.000016 0.000000 0.000010 df H 24.153507 14.537066 5.795637 0.000032 -0.000059 -0.000019 df H 22.783384 16.389781 3.318599 0.000030 -0.000026 0.000027 df H 23.789440 13.210349 2.679515 0.000050 -0.000056 0.000020 df H 16.114582 4.930195 8.853193 -0.000024 0.000013 0.000034 df H 17.864157 2.044998 9.249387 -0.000049 0.000021 0.000029 df H 17.807822 3.586447 6.231117 -0.000037 0.000026 0.000018 df H 24.879284 6.469155 18.242094 -0.000059 -0.000041 0.000004 df H 24.001474 3.192073 18.055780 -0.000052 -0.000028 0.000002 df H 23.554244 4.899024 20.951745 -0.000032 -0.000042 -0.000002 df H 21.162958 15.310383 22.235740 -0.000025 -0.000053 0.000015 df H 19.692291 13.906613 24.969051 0.000007 0.000015 0.000003 df H 18.553074 16.867087 23.716522 -0.000006 -0.000018 0.000026 df binding energy -20.8379893Ha -567.03078eV -13076.297kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3227602Ha Electrostatic = 5.2393284Ha Exchange-correlation = 7.3497552Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102350Ha ===================== Total DFT-D energy = -18979.0203994Ha Total Energy Binding E Time Iter Ef -18979.020399Ha -20.8379893Ha 112.2m 15 Df binding energy extrapolated to T=0K -20.8379893 Ha -567.03078 eV Evaluating last optimization step: Predicted energy change = -0.151E-04 Ha Actual energy change = -0.246E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.794498 11.115659 9.190680 2 S 7.631304 11.297522 11.321846 3 Au 8.899713 11.013428 4.567068 4 S 7.606443 11.223092 2.505035 5 Au 9.652840 12.740902 6.889307 6 Au 11.615218 14.012546 8.488696 7 Au 7.359588 13.472921 5.409509 8 Au 7.641777 8.192249 6.689801 9 Au 5.566125 9.264570 8.289183 10 Au 8.219008 5.841712 5.263219 11 Au 12.377015 11.809731 7.016439 12 Au 14.218849 10.500401 8.544268 13 Au 11.794833 14.069643 5.627487 14 Au 14.547936 10.407693 5.741163 15 Au 7.140749 11.040556 6.827122 16 S 4.347873 8.025746 9.935224 17 S 16.364833 9.541370 4.438820 18 Au 12.616590 8.732002 6.966379 19 Au 11.454928 10.167377 9.331272 20 S 12.096383 11.259070 11.442985 21 Au 11.691612 10.370997 4.665053 22 S 12.584147 11.457002 2.678429 23 Au 12.486242 6.451839 8.645869 24 S 11.709237 16.170808 4.439652 25 S 11.173143 15.863846 9.961209 26 Au 10.382326 6.869249 6.898888 27 S 14.209116 5.888092 10.212142 28 Au 12.722372 6.171963 5.781779 29 S 14.706845 5.163076 4.872930 30 S 16.447651 9.922056 9.349487 31 Au 8.227860 5.712731 8.074111 32 S 6.538662 4.066786 8.664184 33 S 6.718486 4.706908 3.758626 34 S 7.070292 15.507860 4.157861 35 Au 9.247484 8.311386 9.158045 36 S 9.057236 7.075559 11.234852 37 Au 9.756525 8.316409 4.524292 38 S 10.462028 7.055028 2.551253 39 Au 7.205389 13.403179 8.241962 40 Au 5.463258 9.459599 5.446057 41 S 3.716506 8.277725 4.283562 42 S 6.584790 15.634715 8.959313 43 Au 5.444980 6.049209 9.299262 44 Au 5.239058 6.519719 3.985529 45 Au 8.872291 15.705186 9.502436 46 Au 9.388526 15.821889 4.329960 47 Au 15.308573 7.933601 9.865027 48 Au 15.494579 7.363650 4.599225 49 Au 10.730893 5.079042 3.812474 50 S 10.958149 2.958273 4.820755 51 Au 10.818239 3.259816 7.143326 52 Au 10.158941 5.208267 10.293954 53 S 10.739952 3.067989 9.480403 54 Au 13.977642 12.845388 3.981896 55 S 15.751870 14.017581 5.003199 56 Au 15.375547 13.959242 7.317131 57 Au 13.632241 12.710002 10.402179 58 S 15.399623 14.073653 9.657736 59 Au 5.624827 11.813415 3.637974 60 S 3.556987 12.478187 4.567558 61 Au 3.807120 12.403669 6.902224 62 Au 5.636852 11.834670 10.188425 63 S 3.603728 12.537184 9.234366 64 Au 9.996736 9.861080 6.933095 65 C 3.445884 8.989226 2.611488 66 C 7.416142 4.887758 2.068931 67 C 5.112112 8.425161 11.557878 68 C 6.978884 3.241118 10.245718 69 C 2.341985 11.285969 9.686320 70 C 3.414468 14.272656 4.199724 71 C 7.374466 9.494009 1.927971 72 C 8.246374 12.846454 12.086901 73 C 5.672758 15.560602 10.552477 74 C 11.349876 15.278137 11.692953 75 C 12.250401 15.963244 2.694476 76 C 6.846849 15.060487 2.387544 77 C 11.193865 12.465027 2.040985 78 C 15.503074 15.789775 4.596333 79 C 14.943796 15.807588 10.042048 80 C 13.178731 10.140162 12.420766 81 C 16.816465 10.748719 10.947464 82 C 13.518001 5.974348 11.910287 83 C 14.380856 4.513114 3.186986 84 C 16.061723 10.018110 2.690600 85 C 12.152037 7.661360 2.169178 86 C 9.421464 2.052873 4.383753 87 C 12.452805 2.664403 9.992242 88 C 10.258567 7.950868 12.302492 89 H 2.829511 8.281122 2.042820 90 H 4.390098 9.170880 2.089979 91 H 2.907670 9.935440 2.746305 92 H 6.647183 4.567934 1.354078 93 H 8.292913 4.230438 2.000123 94 H 7.720583 5.919442 1.864104 95 H 6.204451 8.358819 11.512160 96 H 4.720042 7.712068 12.294616 97 H 4.813922 9.447864 11.824309 98 H 7.718721 2.464765 10.015868 99 H 6.067073 2.783851 10.651257 100 H 7.402610 3.946698 10.967709 101 H 2.222180 11.318443 10.776597 102 H 2.638210 10.280318 9.368949 103 H 1.401720 11.577812 9.201608 104 H 2.488742 14.632049 4.666679 105 H 3.344884 14.385591 3.110317 106 H 4.273938 14.831045 4.587251 107 H 7.039600 8.841844 2.743266 108 H 8.342371 9.140776 1.550266 109 H 6.637810 9.504104 1.114602 110 H 8.321169 13.657064 11.349181 111 H 9.245202 12.621627 12.483605 112 H 7.573862 13.132564 12.906161 113 H 6.106254 14.825494 11.237681 114 H 4.639797 15.274540 10.319339 115 H 5.695187 16.560199 11.004500 116 H 10.894142 16.029418 12.350613 117 H 12.422579 15.191354 11.906117 118 H 10.874598 14.304565 11.841929 119 H 12.111271 16.927726 2.189706 120 H 11.668063 15.190949 2.186464 121 H 13.309860 15.680825 2.689919 122 H 5.832487 14.660968 2.266300 123 H 7.571734 14.305977 2.064797 124 H 6.962479 15.977121 1.795067 125 H 11.588122 13.121482 1.255122 126 H 10.721847 13.050323 2.838503 127 H 10.453985 11.777268 1.613445 128 H 15.590576 15.899573 3.508035 129 H 16.305163 16.355531 5.086919 130 H 14.526679 16.149084 4.941147 131 H 13.991517 16.089087 9.579437 132 H 15.752778 16.448660 9.669547 133 H 14.878463 15.900371 11.133536 134 H 12.527631 9.490300 13.018531 135 H 13.796367 10.745957 13.095638 136 H 13.814527 9.531418 11.763263 137 H 17.152603 11.766072 10.713775 138 H 17.620756 10.189599 11.441908 139 H 15.936494 10.798926 11.596254 140 H 12.781972 5.166654 12.016447 141 H 13.032480 6.935391 12.096145 142 H 14.344230 5.827812 12.618095 143 H 13.843053 3.564269 3.306203 144 H 15.348569 4.339993 2.699701 145 H 13.777116 5.204870 2.591888 146 H 16.254606 11.094558 2.604566 147 H 15.033143 9.803411 2.382555 148 H 16.770104 9.457810 2.066737 149 H 12.781485 7.692684 3.066919 150 H 12.056447 8.673099 1.756127 151 H 12.588829 6.990616 1.417938 152 H 8.527470 2.608947 4.684908 153 H 9.453305 1.082167 4.894565 154 H 9.423494 1.897866 3.297365 155 H 13.165550 3.423329 9.653300 156 H 12.701033 1.689172 9.554707 157 H 12.464369 2.592452 11.087186 158 H 11.198955 8.101906 11.766647 159 H 10.420712 7.359063 13.213053 160 H 9.817864 8.925678 12.550243 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.118E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.077002 Norm of Displacement of Cartesian Coordinates: 0.091620 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 255 -18979.0203994 -0.0000246 0.000277 0.016502 Step 255 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.246109E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.276608E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.165019E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610109Ha -20.4276987Ha 1.49E-02 112.3m 1 Ef -18978.602932Ha -20.4205219Ha 1.16E-02 112.3m 2 Ef -18978.611021Ha -20.4286111Ha 2.56E-03 112.3m 3 Ef -18978.610285Ha -20.4278754Ha 1.24E-03 112.3m 4 Ef -18978.610178Ha -20.4277679Ha 8.60E-04 112.4m 5 Ef -18978.610137Ha -20.4277272Ha 5.99E-04 112.4m 6 Ef -18978.610128Ha -20.4277181Ha 9.13E-05 112.4m 7 Ef -18978.610148Ha -20.4277379Ha 3.97E-05 112.4m 8 Ef -18978.610152Ha -20.4277424Ha 1.90E-05 112.4m 9 Ef -18978.610154Ha -20.4277439Ha 1.10E-05 112.5m 10 Ef -18978.610155Ha -20.4277446Ha 6.55E-06 112.5m 11 Ef -18978.610156Ha -20.4277455Ha 2.53E-06 112.5m 12 Ef -18978.610156Ha -20.4277459Ha 1.11E-06 112.5m 13 Ef -18978.610156Ha -20.4277460Ha 6.81E-07 112.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16868Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11986Ha -3.262eV 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 16.619951 21.006819 17.368289 -0.000017 -0.000114 -0.000165 df S 14.421793 21.346608 21.396225 0.000124 0.000283 0.000093 df Au 16.817443 20.811082 8.629695 -0.000144 0.000068 0.000263 df S 14.370094 21.203435 4.734050 0.000245 -0.000069 -0.000135 df Au 18.239588 24.076424 13.017298 -0.001012 -0.000145 -0.000604 df Au 21.948498 26.479567 16.040616 0.000180 0.002132 0.000305 df Au 13.906672 25.458116 10.219376 -0.000154 0.002147 0.000289 df Au 14.442112 15.481048 12.643217 -0.000229 0.000092 -0.000152 df Au 10.518168 17.504464 15.665741 -0.004299 -0.003183 0.000340 df Au 15.535560 11.038657 9.949411 -0.004139 -0.003084 -0.000096 df Au 23.389229 22.317379 13.258037 0.000421 0.000091 -0.000841 df Au 26.872822 19.840131 16.142406 -0.005909 0.001221 -0.000810 df Au 22.288772 26.587048 10.634158 -0.001047 -0.002443 0.000514 df Au 27.491488 19.670122 10.845641 0.005851 -0.001123 0.000786 df Au 13.495035 20.862930 12.902217 0.000494 0.001225 -0.001178 df S 8.218424 15.167107 18.780441 0.000240 0.000050 0.000090 df S 30.925315 18.034606 8.383876 -0.000032 -0.000078 0.000076 df Au 23.841744 16.502285 13.161590 0.000266 0.001254 -0.000659 df Au 21.647289 19.213671 17.634320 -0.000028 -0.000372 -0.000013 df S 22.859283 21.276323 21.625866 0.000157 0.000131 -0.000120 df Au 22.094562 19.600061 8.815043 0.000268 0.000020 -0.000348 df S 23.774672 21.653976 5.058834 -0.000104 0.000089 0.000316 df Au 23.601131 12.195010 16.338545 0.004326 -0.001422 0.001403 df S 22.126595 30.561627 8.393990 0.000026 0.000057 -0.000416 df S 21.109857 29.971575 18.828920 0.000112 0.000563 0.000214 df Au 19.621281 12.981165 13.041077 -0.000784 -0.000465 -0.000847 df S 26.854286 11.127908 19.300093 0.000299 -0.000198 -0.000408 df Au 24.040195 11.662487 10.927419 -0.004680 0.001719 -0.000652 df S 27.792188 9.761660 9.207288 0.000016 -0.000063 0.000058 df S 31.084236 18.750354 17.665441 0.000005 -0.000011 0.000012 df Au 15.549205 10.795654 15.260194 0.004582 0.003217 0.000303 df S 12.356683 7.685824 16.375293 -0.000206 -0.000200 0.000207 df S 12.695112 8.897696 7.108219 0.000132 -0.000138 -0.000189 df S 13.362183 29.301648 7.850014 0.000115 -0.000014 0.000066 df Au 17.476038 15.709121 17.308723 -0.000266 0.000472 0.000185 df S 17.119010 13.370776 21.232536 0.000034 -0.000052 -0.000260 df Au 18.439430 15.714656 8.550653 -0.000054 0.000728 0.000153 df S 19.772718 13.331902 4.820803 -0.000142 -0.000194 0.000036 df Au 13.614741 25.326787 15.571548 -0.000011 -0.002371 0.000130 df Au 10.324380 17.875533 10.294763 0.004334 0.002933 0.000337 df S 7.016978 15.644655 8.101503 -0.000085 0.000210 0.000078 df S 12.441628 29.544596 16.923511 0.000201 0.000286 0.000171 df Au 10.289965 11.432375 17.577406 -0.000131 -0.000002 -0.000371 df Au 9.895805 12.321314 7.539394 0.000034 -0.000069 -0.000051 df Au 16.761998 29.673433 17.957423 0.000001 -0.000482 -0.000599 df Au 17.741587 29.897929 8.182237 -0.000002 -0.000298 -0.000188 df Au 28.931494 14.992597 18.643068 -0.000151 -0.000044 -0.000015 df Au 29.280875 13.919302 8.688802 0.000162 0.000035 -0.000123 df Au 20.280440 9.597657 7.202453 0.000158 -0.000098 0.000018 df S 20.710162 5.589471 9.106639 -0.000027 0.000028 -0.000104 df Au 20.446221 6.161445 13.496001 -0.000000 0.000109 0.000093 df Au 19.200192 9.842624 19.452110 0.000057 -0.000028 0.000118 df S 20.298463 5.799117 17.912833 -0.000160 -0.000102 -0.000037 df Au 26.411610 24.274241 7.521100 0.000026 -0.000067 0.000055 df S 29.766133 26.486452 9.451617 -0.000102 -0.000092 -0.000026 df Au 29.055440 26.375475 13.824636 -0.000038 0.000045 0.000131 df Au 25.761040 24.015378 19.655404 -0.000080 0.000110 0.000164 df S 29.099661 26.591919 18.247270 -0.000028 -0.000077 -0.000172 df Au 10.625236 22.321500 6.874770 0.000034 0.000060 0.000032 df S 6.717462 23.580184 8.630437 -0.000190 -0.000050 0.000130 df Au 7.194324 23.442551 13.042973 0.000117 0.000063 0.000008 df Au 10.652604 22.365651 19.256259 -0.000403 -0.000143 0.000062 df S 6.811149 23.694045 17.451577 0.000234 -0.000027 -0.000072 df Au 18.891309 18.635509 13.100550 0.001505 -0.002210 0.002591 df C 6.505917 16.986368 4.940878 0.000094 0.000085 -0.000145 df C 14.009764 9.243605 3.914420 -0.000056 -0.000050 0.000083 df C 9.665770 15.922621 21.845697 -0.000059 0.000020 -0.000103 df C 13.189913 6.124343 19.363330 -0.000068 0.000271 -0.000133 df C 4.428212 21.327544 18.305420 0.000101 0.000156 -0.000056 df C 6.452128 26.970510 7.931539 -0.000118 0.000187 0.000041 df C 13.930096 17.934300 3.650517 0.000014 -0.000033 -0.000114 df C 15.582269 24.271650 22.843365 -0.000270 -0.000255 0.000062 df C 10.712320 29.408783 19.930570 -0.000153 -0.000005 0.000075 df C 21.441703 28.857670 22.098882 0.000110 0.000032 -0.000054 df C 23.154567 30.172496 5.097477 -0.000097 0.000038 0.000161 df C 12.946718 28.451989 4.504914 -0.000003 0.000045 -0.000005 df C 21.147024 23.561249 3.858377 0.000141 -0.000132 -0.000038 df C 29.300254 29.836815 8.684675 0.000016 -0.000032 -0.000128 df C 28.236418 29.867499 18.976655 -0.000030 -0.000088 -0.000039 df C 24.906274 19.165453 23.475332 0.000041 0.000092 0.000119 df C 31.779373 20.313320 20.685116 0.000002 -0.000024 0.000062 df C 25.545738 11.292685 22.508056 0.000220 0.000135 0.000016 df C 27.176233 8.531903 6.021622 0.000003 0.000015 0.000066 df C 30.351479 18.934719 5.080282 0.000002 -0.000004 -0.000108 df C 22.965244 14.479799 4.096444 -0.000006 0.000075 -0.000013 df C 17.806349 3.878438 8.280516 -0.000131 -0.000061 -0.000032 df C 23.535950 5.038988 18.878944 0.000216 0.000122 0.000045 df C 19.390454 15.025855 23.248555 -0.000015 0.000094 -0.000068 df H 5.341093 15.647734 3.866910 0.000012 -0.000027 -0.000015 df H 8.290128 17.329414 3.955138 -0.000004 -0.000003 0.000016 df H 5.488366 18.774467 5.194018 -0.000087 -0.000036 -0.000006 df H 12.556061 8.638788 2.564319 -0.000001 0.000024 0.000017 df H 15.667819 8.003363 3.781284 -0.000007 -0.000020 -0.000011 df H 14.582148 11.194298 3.528324 0.000035 -0.000022 0.000001 df H 11.729936 15.799044 21.756966 0.000012 -0.000057 0.000015 df H 8.927203 14.574195 23.238301 -0.000003 0.000014 0.000003 df H 9.100392 17.854436 22.350037 0.000002 -0.000009 0.000002 df H 14.587058 4.656808 18.927443 0.000004 -0.000058 0.000019 df H 11.467055 5.260218 20.130240 0.000017 -0.000081 0.000019 df H 13.991568 7.457124 20.727634 0.000017 -0.000032 0.000001 df H 4.202083 21.388838 20.365864 -0.000025 0.000028 -0.000010 df H 4.989639 19.427521 17.705943 -0.000020 0.000007 0.000002 df H 2.650536 21.877868 17.390370 -0.000020 0.000018 -0.000010 df H 4.703934 27.653267 8.813494 0.000056 -0.000013 0.000003 df H 6.320219 27.181545 5.872565 0.000059 0.000018 -0.000004 df H 8.078035 28.024631 8.661411 0.000080 0.000008 -0.000051 df H 13.297545 16.705390 5.194219 0.000007 -0.000004 0.000002 df H 15.758482 17.264055 2.937399 -0.000002 0.000012 0.000013 df H 12.536841 17.950315 2.114472 -0.000029 0.000004 0.000036 df H 15.730900 25.802967 21.449380 0.000065 0.000002 -0.000011 df H 17.468117 23.845704 23.597529 0.000080 0.000033 -0.000117 df H 14.310599 24.814760 24.389901 0.000030 0.000019 -0.000034 df H 11.527629 28.019485 21.227874 0.000030 0.000016 -0.000000 df H 8.760807 28.869508 19.486268 0.000051 -0.000004 -0.000044 df H 10.754337 31.298448 20.783105 0.000005 -0.000011 -0.000033 df H 20.580656 30.275044 23.344445 -0.000045 -0.000032 -0.000001 df H 23.468539 28.690997 22.502683 -0.000029 -0.000015 -0.000021 df H 20.543286 27.017373 22.376519 -0.000050 0.000017 0.000025 df H 22.888765 31.994515 4.143253 0.000035 -0.000012 0.000008 df H 22.058793 28.710542 4.135960 -0.000004 0.000015 -0.000023 df H 25.157947 29.644094 5.091547 0.000031 -0.000030 -0.000007 df H 11.030716 27.695211 4.273540 0.000008 0.000001 -0.000000 df H 14.318537 27.026505 3.898654 -0.000002 -0.000018 0.000010 df H 13.165710 30.183046 3.383550 -0.000014 -0.000013 0.000001 df H 21.891354 24.803972 2.374871 0.000016 0.000009 0.000029 df H 20.255682 24.664728 5.367739 0.000000 0.000043 -0.000001 df H 19.748593 22.262560 3.049288 -0.000074 0.000000 0.000070 df H 29.465685 30.045103 6.628188 -0.000046 0.000011 0.000023 df H 30.817764 30.903095 9.612060 -0.000034 0.000045 0.000061 df H 27.456199 30.517681 9.337277 0.000005 0.000020 0.000063 df H 26.434637 30.397606 18.105904 0.000006 0.000005 0.000020 df H 29.762174 31.081734 18.271298 0.000014 -0.000006 0.000036 df H 28.115418 30.040574 21.039609 0.000010 0.000009 0.000023 df H 23.677213 17.937610 24.607185 0.000003 -0.000054 -0.000048 df H 26.072969 20.312442 24.749018 -0.000024 -0.000012 -0.000018 df H 26.106909 18.013453 22.233569 -0.000037 -0.000033 -0.000013 df H 32.412136 22.236873 20.244081 0.000051 -0.000008 0.000004 df H 33.300315 19.258353 21.619604 -0.000008 -0.000015 0.000017 df H 30.116295 20.406517 21.911081 -0.000030 0.000045 -0.000020 df H 24.153676 9.767064 22.707511 -0.000069 0.000018 -0.000006 df H 24.625660 13.107979 22.856116 -0.000103 -0.000078 -0.000032 df H 27.105313 11.016320 23.847609 -0.000002 -0.000043 -0.000006 df H 26.163707 6.736941 6.248366 0.000002 0.000006 -0.000010 df H 29.004764 8.208476 5.099228 -0.000001 0.000010 -0.000007 df H 26.031682 9.836818 4.898075 0.000011 -0.000008 -0.000007 df H 30.715857 20.968920 4.917270 0.000008 0.000005 0.000017 df H 28.407295 18.529448 4.499245 0.000004 0.000028 0.000025 df H 31.689420 17.875625 3.900853 0.000015 0.000005 0.000008 df H 24.155977 14.539766 5.792024 0.000022 -0.000061 -0.000017 df H 22.782181 16.391458 3.315865 0.000016 -0.000030 0.000015 df H 23.789959 13.212780 2.676007 0.000026 -0.000050 0.000017 df H 16.116821 4.928761 8.850066 -0.000012 0.000012 0.000038 df H 17.867156 2.043632 9.244914 -0.000033 0.000016 0.000011 df H 17.810687 3.586190 6.227455 -0.000014 0.000017 0.000023 df H 24.881532 6.474026 18.237752 -0.000054 -0.000054 -0.000017 df H 24.006712 3.196620 18.051737 -0.000031 -0.000028 0.000000 df H 23.559348 4.902529 20.948050 -0.000016 -0.000061 -0.000001 df H 21.165889 15.314246 22.233750 0.000005 -0.000050 0.000013 df H 19.700897 13.905530 24.967333 0.000032 -0.000009 0.000009 df H 18.556000 16.866289 23.720011 -0.000007 -0.000034 0.000017 df binding energy -20.8380090Ha -567.03132eV -13076.309kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3297926Ha Electrostatic = 5.2465015Ha Exchange-correlation = 7.3496228Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102630Ha ===================== Total DFT-D energy = -18979.0204191Ha Total Energy Binding E Time Iter Ef -18979.020419Ha -20.8380090Ha 112.7m 15 Df binding energy extrapolated to T=0K -20.8380090 Ha -567.03132 eV Evaluating last optimization step: Predicted energy change = -0.118E-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 8.794899 11.116330 9.190903 2 S 7.631684 11.296139 11.322395 3 Au 8.899408 11.012750 4.566638 4 S 7.604326 11.220375 2.505151 5 Au 9.651975 12.740695 6.888457 6 Au 11.614645 14.012384 8.488328 7 Au 7.359094 13.471855 5.407861 8 Au 7.642437 8.192218 6.690503 9 Au 5.565975 9.262963 8.289953 10 Au 8.221064 5.841406 5.265001 11 Au 12.377047 11.809848 7.015851 12 Au 14.220485 10.498945 8.542193 13 Au 11.794710 14.069260 5.627354 14 Au 14.547869 10.408980 5.739266 15 Au 7.141265 11.040187 6.827559 16 S 4.349003 8.026087 9.938181 17 S 16.364972 9.543502 4.436556 18 Au 12.616507 8.732633 6.964813 19 Au 11.455252 10.167437 9.331680 20 S 12.096612 11.258945 11.443915 21 Au 11.691939 10.371906 4.664720 22 S 12.581015 11.458790 2.677020 23 Au 12.489181 6.453322 8.645986 24 S 11.708890 16.172516 4.441908 25 S 11.170855 15.860275 9.963835 26 Au 10.383135 6.869337 6.901041 27 S 14.210676 5.888635 10.213169 28 Au 12.721523 6.171522 5.782541 29 S 14.706993 5.165648 4.872287 30 S 16.449069 9.922260 9.348149 31 Au 8.228285 5.712814 8.075347 32 S 6.538875 4.067163 8.665432 33 S 6.717964 4.708458 3.761507 34 S 7.070962 15.505765 4.154049 35 Au 9.247921 8.312909 9.159382 36 S 9.058990 7.075510 11.235774 37 Au 9.757726 8.315838 4.524811 38 S 10.463272 7.054938 2.551059 39 Au 7.204611 13.402358 8.240108 40 Au 5.463427 9.459325 5.447754 41 S 3.713225 8.278795 4.287131 42 S 6.583826 15.634327 8.955536 43 Au 5.445215 6.049752 9.301563 44 Au 5.236634 6.520159 3.989676 45 Au 8.870067 15.702504 9.502659 46 Au 9.388444 15.821303 4.329853 47 Au 15.309887 7.933741 9.865487 48 Au 15.494772 7.365777 4.597916 49 Au 10.731947 5.078861 3.811374 50 S 10.959346 2.957821 4.819026 51 Au 10.819674 3.260496 7.141776 52 Au 10.160304 5.208492 10.293613 53 S 10.741484 3.068760 9.479063 54 Au 13.976422 12.845375 3.979994 55 S 15.751559 14.016027 5.001580 56 Au 15.375476 13.957300 7.315682 57 Au 13.632156 12.708391 10.401192 58 S 15.398877 14.071838 9.656039 59 Au 5.622633 11.812029 3.637972 60 S 3.554728 12.478096 4.567031 61 Au 3.807072 12.405264 6.902044 62 Au 5.637115 11.835393 10.189973 63 S 3.604305 12.538349 9.234977 64 Au 9.996850 9.861487 6.932512 65 C 3.442783 8.988799 2.614600 66 C 7.413648 4.891505 2.071422 67 C 5.114905 8.425888 11.560245 68 C 6.979801 3.240863 10.246633 69 C 2.343309 11.286050 9.686811 70 C 3.414319 14.272179 4.197189 71 C 7.371489 9.490423 1.931771 72 C 8.245782 12.844004 12.088188 73 C 5.668715 15.562458 10.546803 74 C 11.346460 15.270821 11.694225 75 C 12.252869 15.966597 2.697469 76 C 6.851108 15.056144 2.383898 77 C 11.190523 12.468076 2.041765 78 C 15.505027 15.788963 4.595732 79 C 14.942069 15.805200 10.042013 80 C 13.179832 10.141921 12.422611 81 C 16.816920 10.749346 10.946092 82 C 13.518223 5.975831 11.910750 83 C 14.381043 4.514889 3.186505 84 C 16.061311 10.019822 2.688369 85 C 12.152684 7.662380 2.167745 86 C 9.422714 2.052381 4.381861 87 C 12.454689 2.666518 9.990307 88 C 10.260986 7.951340 12.302605 89 H 2.826385 8.280424 2.046281 90 H 4.386947 9.170331 2.092969 91 H 2.904318 9.935020 2.748556 92 H 6.644381 4.571450 1.356979 93 H 8.291053 4.235197 2.000970 94 H 7.716540 5.923767 1.867109 95 H 6.207215 8.360494 11.513290 96 H 4.724072 7.712332 12.297180 97 H 4.815720 9.448161 11.827130 98 H 7.719139 2.464277 10.015971 99 H 6.068104 2.783588 10.652464 100 H 7.404019 3.946140 10.968592 101 H 2.223647 11.318486 10.777151 102 H 2.640403 10.280601 9.369581 103 H 1.402603 11.577269 9.202588 104 H 2.489215 14.633479 4.663900 105 H 3.344516 14.383854 3.107627 106 H 4.274712 14.829996 4.583421 107 H 7.036758 8.840111 2.748662 108 H 8.339029 9.135744 1.554405 109 H 6.634211 9.498897 1.118930 110 H 8.324434 13.654342 11.350523 111 H 9.243729 12.618603 12.487274 112 H 7.572843 13.131406 12.906580 113 H 6.100159 14.827273 11.233307 114 H 4.636020 15.277086 10.311689 115 H 5.690950 16.562425 10.997946 116 H 10.890814 16.020863 12.353349 117 H 12.419016 15.182622 11.907907 118 H 10.871039 14.296978 11.841144 119 H 12.112213 16.930768 2.192515 120 H 11.673010 15.192965 2.188656 121 H 13.313012 15.686979 2.694331 122 H 5.837204 14.655674 2.261460 123 H 7.577043 14.301810 2.063079 124 H 6.966994 15.972180 1.790498 125 H 11.584406 13.125697 1.256728 126 H 10.718845 13.052012 2.840485 127 H 10.450505 11.780839 1.613614 128 H 15.592569 15.899184 3.507486 129 H 16.308058 16.353213 5.086483 130 H 14.529195 16.149261 4.941074 131 H 13.988608 16.085720 9.581232 132 H 15.749464 16.447745 9.668754 133 H 14.878039 15.896787 11.133681 134 H 12.529442 9.492175 13.021561 135 H 13.797221 10.748881 13.096616 136 H 13.815182 9.532309 11.765498 137 H 17.151764 11.767246 10.712706 138 H 17.621768 10.191081 11.440602 139 H 15.936857 10.798664 11.594845 140 H 12.781575 5.168508 12.016297 141 H 13.031338 6.936444 12.094936 142 H 14.343514 5.829585 12.619611 143 H 13.845237 3.565036 3.306493 144 H 15.348660 4.343739 2.698395 145 H 13.775373 5.205420 2.591949 146 H 16.254132 11.096275 2.602107 147 H 15.032493 9.805362 2.380898 148 H 16.769319 9.459373 2.064243 149 H 12.782792 7.694113 3.065007 150 H 12.055811 8.673986 1.754680 151 H 12.589104 6.991902 1.416082 152 H 8.528654 2.608188 4.683253 153 H 9.454892 1.081443 4.892198 154 H 9.425009 1.897730 3.295427 155 H 13.166740 3.425907 9.651003 156 H 12.703805 1.691578 9.552568 157 H 12.467070 2.594307 11.085231 158 H 11.200506 8.103950 11.765594 159 H 10.425266 7.358490 13.212144 160 H 9.819412 8.925256 12.552089 ---------------------------------------------------------------------- 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: 0.062845 Norm of Displacement of Cartesian Coordinates: 0.084735 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 256 -18979.0204191 -0.0000197 0.000211 0.012958 Step 256 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.197143E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.210888E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.129582E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610101Ha -20.4276910Ha 1.49E-02 112.7m 1 Ef -18978.602917Ha -20.4205072Ha 1.16E-02 112.7m 2 Ef -18978.611006Ha -20.4285964Ha 2.56E-03 112.8m 3 Ef -18978.610271Ha -20.4278609Ha 1.24E-03 112.8m 4 Ef -18978.610164Ha -20.4277536Ha 8.61E-04 112.8m 5 Ef -18978.610123Ha -20.4277128Ha 6.00E-04 112.8m 6 Ef -18978.610114Ha -20.4277035Ha 9.13E-05 112.8m 7 Ef -18978.610133Ha -20.4277233Ha 3.97E-05 112.9m 8 Ef -18978.610138Ha -20.4277279Ha 1.90E-05 112.9m 9 Ef -18978.610139Ha -20.4277293Ha 1.10E-05 112.9m 10 Ef -18978.610140Ha -20.4277300Ha 6.55E-06 112.9m 11 Ef -18978.610141Ha -20.4277309Ha 2.53E-06 112.9m 12 Ef -18978.610141Ha -20.4277313Ha 1.11E-06 113.0m 13 Ef -18978.610142Ha -20.4277315Ha 6.78E-07 113.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16870Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11987Ha -3.262eV 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 16.620309 21.008149 17.368616 -0.000007 -0.000114 -0.000143 df S 14.422309 21.345384 21.396704 0.000234 0.000303 0.000141 df Au 16.816441 20.809766 8.628743 -0.000127 0.000114 0.000279 df S 14.366028 21.198738 4.734168 0.000238 -0.000100 -0.000176 df Au 18.237528 24.076094 13.016099 -0.001113 -0.000180 -0.000601 df Au 21.947268 26.479806 16.040596 0.000191 0.002258 0.000347 df Au 13.905181 25.455934 10.215186 -0.000162 0.002133 0.000228 df Au 14.443179 15.480315 12.644218 -0.000234 0.000063 -0.000170 df Au 10.517409 17.501023 15.666007 -0.004324 -0.003214 0.000280 df Au 15.539024 11.037661 9.952334 -0.004117 -0.003073 -0.000053 df Au 23.388605 22.317632 13.257766 0.000391 0.000145 -0.000924 df Au 26.874415 19.838165 16.140078 -0.005795 0.001163 -0.000800 df Au 22.288598 26.586314 10.634743 -0.001032 -0.002563 0.000517 df Au 27.490045 19.672903 10.842529 0.005853 -0.001108 0.000763 df Au 13.495268 20.861995 12.902866 0.000515 0.001294 -0.001138 df S 8.219768 15.166639 18.785004 0.000223 -0.000014 0.000028 df S 30.924450 18.039664 8.380314 -0.000050 -0.000041 0.000051 df Au 23.841293 16.503720 13.159456 0.000245 0.001236 -0.000716 df Au 21.647167 19.214911 17.635189 -0.000105 -0.000363 0.000036 df S 22.859790 21.276278 21.627569 0.000184 0.000109 -0.000072 df Au 22.093688 19.601895 8.814825 0.000286 0.000034 -0.000234 df S 23.768921 21.657365 5.056007 -0.000095 0.000054 0.000300 df Au 23.605501 12.196879 16.338391 0.004354 -0.001425 0.001397 df S 22.126373 30.564241 8.398840 0.000006 0.000147 -0.000404 df S 21.107337 29.966009 18.833590 0.000219 0.000487 0.000167 df Au 19.622308 12.981526 13.044236 -0.000713 -0.000519 -0.000871 df S 26.856765 11.128075 19.301133 0.000295 -0.000179 -0.000458 df Au 24.038822 11.663375 10.928340 -0.004762 0.001767 -0.000562 df S 27.792115 9.767118 9.205905 0.000013 0.000013 0.000072 df S 31.085694 18.751130 17.663555 0.000034 0.000092 -0.000025 df Au 15.550151 10.795554 15.262110 0.004568 0.003176 0.000257 df S 12.358694 7.686167 16.377831 -0.000145 -0.000192 0.000136 df S 12.693555 8.900775 7.113394 0.000142 -0.000183 -0.000184 df S 13.363450 29.298509 7.842656 0.000112 0.000067 0.000045 df Au 17.477191 15.711335 17.311114 -0.000231 0.000568 0.000223 df S 17.121348 13.370748 21.234835 -0.000018 -0.000134 -0.000221 df Au 18.441075 15.712376 8.550765 -0.000090 0.000658 0.000139 df S 19.775606 13.330895 4.820069 -0.000048 -0.000285 0.000064 df Au 13.613599 25.325741 15.568514 0.000045 -0.002414 0.000085 df Au 10.323679 17.874359 10.297631 0.004421 0.002980 0.000425 df S 7.010399 15.645539 8.107762 -0.000212 0.000294 -0.000035 df S 12.440490 29.544006 16.918506 0.000168 0.000263 0.000176 df Au 10.291014 11.432793 17.581262 -0.000219 0.000119 -0.000357 df Au 9.890464 12.321567 7.547195 0.000043 -0.000119 -0.000057 df Au 16.759285 29.668800 17.958992 -0.000087 -0.000523 -0.000562 df Au 17.741758 29.896737 8.182642 -0.000082 -0.000327 -0.000157 df Au 28.933257 14.992654 18.643387 -0.000200 -0.000122 0.000036 df Au 29.280922 13.923927 8.687286 0.000159 -0.000014 -0.000103 df Au 20.282915 9.597209 7.201091 0.000127 -0.000043 -0.000005 df S 20.712757 5.588441 9.104428 -0.000039 -0.000010 -0.000125 df Au 20.448800 6.161300 13.493856 0.000012 0.000107 0.000086 df Au 19.202509 9.843730 19.451968 0.000073 -0.000068 0.000110 df S 20.300398 5.801086 17.911069 -0.000123 -0.000084 0.000004 df Au 26.409073 24.275094 7.517611 0.000032 -0.000133 0.000046 df S 29.765739 26.484786 9.448465 -0.000111 -0.000075 -0.000043 df Au 29.055795 26.373430 13.821895 0.000004 0.000007 0.000143 df Au 25.760812 24.013460 19.653613 -0.000070 0.000125 0.000164 df S 29.098632 26.589778 18.244536 -0.000088 -0.000135 -0.000169 df Au 10.621523 22.318868 6.874631 0.000009 0.000083 0.000032 df S 6.713630 23.580064 8.627961 -0.000238 -0.000041 -0.000002 df Au 7.190831 23.445315 13.041740 0.000108 0.000088 -0.000036 df Au 10.652628 22.366387 19.258059 -0.000372 -0.000164 0.000183 df S 6.810336 23.694794 17.452217 0.000197 0.000083 -0.000010 df Au 18.891019 18.636138 13.099670 0.001503 -0.002173 0.002471 df C 6.499352 16.984699 4.946750 0.000094 0.000007 -0.000054 df C 14.005344 9.252942 3.919086 -0.000038 -0.000014 0.000142 df C 9.670053 15.924123 21.849075 0.000041 0.000018 0.000002 df C 13.192527 6.122158 19.365069 0.000002 0.000156 -0.000035 df C 4.429851 21.324935 18.305953 0.000054 0.000065 -0.000092 df C 6.454142 26.969530 7.924947 -0.000028 0.000096 0.000078 df C 13.924438 17.928100 3.657389 0.000022 0.000092 -0.000059 df C 15.581256 24.269395 22.845109 -0.000487 -0.000314 -0.000106 df C 10.708191 29.410678 19.923472 -0.000057 0.000055 0.000029 df C 21.437727 28.846521 22.101623 -0.000009 0.000082 -0.000085 df C 23.160053 30.177097 5.103581 0.000036 -0.000030 0.000138 df C 12.956192 28.444419 4.497699 0.000043 0.000031 0.000019 df C 21.140265 23.565929 3.858497 0.000079 -0.000029 -0.000050 df C 29.304964 29.836429 8.682981 0.000003 0.000066 -0.000073 df C 28.233849 29.864646 18.976560 0.000039 -0.000020 -0.000014 df C 24.908408 19.167464 23.477077 0.000109 0.000176 0.000035 df C 31.779212 20.314236 20.683336 0.000012 -0.000080 0.000031 df C 25.545950 11.293592 22.508343 0.000313 0.000127 0.000085 df C 27.177064 8.536109 6.020230 0.000012 -0.000036 0.000007 df C 30.348269 18.937575 5.076791 0.000045 -0.000031 -0.000065 df C 22.966061 14.482467 4.092407 0.000058 0.000059 -0.000041 df C 17.809376 3.877201 8.277881 -0.000131 -0.000023 -0.000008 df C 23.537418 5.041850 18.877473 0.000073 0.000122 0.000038 df C 19.392846 15.027241 23.250279 -0.000008 0.000122 -0.000026 df H 5.333404 15.646396 3.873641 0.000006 -0.000007 -0.000017 df H 8.283388 17.326567 3.960206 -0.000003 0.000015 0.000015 df H 5.483064 18.773691 5.198701 -0.000068 -0.000034 -0.000011 df H 12.551914 8.647475 2.568879 0.000001 0.000015 -0.000004 df H 15.665355 8.015625 3.782943 -0.000012 -0.000026 -0.000019 df H 14.573792 11.205279 3.535221 0.000017 -0.000012 -0.000009 df H 11.734216 15.803736 21.757768 0.000001 -0.000038 -0.000001 df H 8.934679 14.574660 23.242353 -0.000023 0.000027 -0.000007 df H 9.101883 17.854998 22.353789 -0.000022 -0.000017 0.000004 df H 14.588858 4.654552 18.927289 -0.000017 -0.000045 0.000002 df H 11.469185 5.258551 20.131395 0.000007 -0.000060 0.000009 df H 13.994641 7.454177 20.729823 -0.000001 -0.000019 -0.000003 df H 4.204908 21.385321 20.366618 -0.000031 0.000036 0.000007 df H 4.993531 19.425884 17.705559 0.000002 -0.000003 0.000020 df H 2.651005 21.874051 17.392517 -0.000026 0.000032 0.000020 df H 4.706632 27.656905 8.804847 0.000040 0.000011 -0.000015 df H 6.323316 27.178432 5.865617 0.000048 0.000026 -0.000018 df H 8.081244 28.022160 8.654103 0.000062 0.000008 -0.000056 df H 13.291680 16.702566 5.203767 0.000006 -0.000012 0.000004 df H 15.752184 17.255043 2.945073 0.000003 -0.000007 0.000008 df H 12.530608 17.941340 2.121778 -0.000039 -0.000011 0.000033 df H 15.735740 25.800304 21.451296 0.000147 -0.000015 -0.000022 df H 17.465033 23.842337 23.604464 0.000098 0.000059 -0.000064 df H 14.308153 24.813925 24.389969 0.000103 -0.000017 0.000041 df H 11.520571 28.020297 21.221585 0.000020 -0.000020 -0.000006 df H 8.756425 28.873219 19.477702 0.000033 -0.000007 -0.000031 df H 10.750808 31.300418 20.775799 -0.000021 -0.000007 -0.000043 df H 20.576996 30.262086 23.349438 -0.000026 -0.000023 0.000005 df H 23.464448 28.678106 22.506171 0.000001 -0.000058 0.000009 df H 20.539742 27.005501 22.376038 0.000000 -0.000013 0.000022 df H 22.891464 31.998298 4.148497 0.000036 0.000004 -0.000001 df H 22.068803 28.712383 4.141141 -0.000027 0.000024 -0.000018 df H 25.164582 29.653722 5.100746 -0.000006 -0.000005 0.000001 df H 11.041133 27.685963 4.263101 -0.000007 -0.000004 0.000001 df H 14.330231 27.019239 3.895734 -0.000008 -0.000024 -0.000007 df H 13.176480 30.174312 3.374663 -0.000006 -0.000002 -0.000009 df H 21.883644 24.811042 2.376567 0.000001 -0.000007 0.000008 df H 20.248217 24.666164 5.369739 -0.000001 0.000013 0.000004 df H 19.743241 22.267112 3.047277 -0.000036 -0.000011 0.000057 df H 29.471176 30.044887 6.626541 -0.000024 0.000005 0.000018 df H 30.824690 30.899402 9.610373 -0.000018 0.000016 0.000027 df H 27.461933 30.519867 9.335682 0.000000 0.000003 0.000047 df H 26.430058 30.392851 18.108755 -0.000016 -0.000007 0.000034 df H 29.756782 31.081376 18.269669 -0.000018 0.000001 0.000031 df H 28.114921 30.035731 21.039773 -0.000005 -0.000015 0.000018 df H 23.680579 17.940299 24.611478 -0.000011 -0.000081 0.000003 df H 26.075496 20.315836 24.749180 -0.000056 -0.000003 0.000010 df H 26.107860 18.014130 22.235452 -0.000072 -0.000049 -0.000012 df H 32.408097 22.239326 20.243172 0.000024 0.000017 0.000019 df H 33.302152 19.261464 21.617039 -0.000016 -0.000018 0.000020 df H 30.116545 20.404199 21.910088 -0.000023 0.000052 -0.000016 df H 24.153389 9.768245 22.706959 -0.000109 0.000039 -0.000008 df H 24.624470 13.108554 22.854308 -0.000152 -0.000096 -0.000061 df H 27.104330 11.017917 23.849304 -0.000014 -0.000052 -0.000019 df H 26.167652 6.739565 6.248078 0.000002 0.000010 0.000004 df H 29.005744 8.215702 5.097169 -0.000004 0.000029 -0.000007 df H 26.029776 9.839159 4.897309 0.000007 -0.000001 -0.000003 df H 30.711293 20.971901 4.912279 -0.000011 0.000006 0.000013 df H 28.403852 18.531150 4.497187 -0.000006 0.000033 0.000027 df H 31.685812 17.878484 3.896933 0.000008 0.000005 0.000006 df H 24.158374 14.544771 5.786786 0.000004 -0.000040 -0.000009 df H 22.778974 16.393581 3.311341 -0.000002 -0.000025 -0.000003 df H 23.790356 13.216387 2.670991 -0.000014 -0.000027 0.000004 df H 16.119492 4.926819 8.847604 -0.000007 0.000009 0.000033 df H 17.870829 2.041989 9.241499 -0.000018 0.000004 -0.000004 df H 17.813975 3.585336 6.224743 -0.000006 0.000000 0.000022 df H 24.882942 6.477006 18.236100 -0.000026 -0.000044 -0.000026 df H 24.009567 3.199608 18.050736 -0.000001 -0.000019 -0.000003 df H 23.561302 4.906000 20.946628 0.000002 -0.000051 0.000002 df H 21.167130 15.318808 22.234189 0.000028 -0.000014 0.000004 df H 19.706107 13.905642 24.967731 0.000041 -0.000025 0.000010 df H 18.556494 16.866270 23.723715 -0.000006 -0.000030 0.000001 df binding energy -20.8380263Ha -567.03179eV -13076.320kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3356562Ha Electrostatic = 5.2526957Ha Exchange-correlation = 7.3493067Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102948Ha ===================== Total DFT-D energy = -18979.0204364Ha Total Energy Binding E Time Iter Ef -18979.020436Ha -20.8380263Ha 113.1m 15 Df binding energy extrapolated to T=0K -20.8380263 Ha -567.03179 eV Evaluating last optimization step: Predicted energy change = -0.104E-04 Ha Actual energy change = -0.173E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795089 11.117034 9.191076 2 S 7.631957 11.295491 11.322648 3 Au 8.898877 11.012054 4.566134 4 S 7.602175 11.217889 2.505214 5 Au 9.650884 12.740521 6.887823 6 Au 11.613994 14.012510 8.488318 7 Au 7.358305 13.470700 5.405644 8 Au 7.643001 8.191830 6.691032 9 Au 5.565573 9.261142 8.290094 10 Au 8.222897 5.840879 5.266548 11 Au 12.376717 11.809982 7.015708 12 Au 14.221328 10.497905 8.540961 13 Au 11.794618 14.068871 5.627664 14 Au 14.547105 10.410452 5.737619 15 Au 7.141388 11.039692 6.827903 16 S 4.349714 8.025840 9.940596 17 S 16.364514 9.546179 4.434671 18 Au 12.616269 8.733392 6.963684 19 Au 11.455188 10.168093 9.332140 20 S 12.096880 11.258921 11.444817 21 Au 11.691476 10.372876 4.664605 22 S 12.577971 11.460584 2.675524 23 Au 12.491493 6.454310 8.645904 24 S 11.708773 16.173900 4.444475 25 S 11.169522 15.857329 9.966307 26 Au 10.383678 6.869528 6.902712 27 S 14.211988 5.888724 10.213720 28 Au 12.720797 6.171992 5.783028 29 S 14.706954 5.168536 4.871555 30 S 16.449841 9.922671 9.347151 31 Au 8.228785 5.712761 8.076361 32 S 6.539939 4.067344 8.666775 33 S 6.717140 4.710087 3.764246 34 S 7.071633 15.504103 4.150155 35 Au 9.248531 8.314081 9.160647 36 S 9.060227 7.075495 11.236991 37 Au 9.758597 8.314631 4.524870 38 S 10.464800 7.054406 2.550670 39 Au 7.204006 13.401805 8.238503 40 Au 5.463056 9.458704 5.449272 41 S 3.709744 8.279263 4.290443 42 S 6.583224 15.634015 8.952888 43 Au 5.445770 6.049973 9.303603 44 Au 5.233808 6.520293 3.993804 45 Au 8.868632 15.700053 9.503489 46 Au 9.388534 15.820672 4.330068 47 Au 15.310820 7.933771 9.865656 48 Au 15.494797 7.368225 4.597114 49 Au 10.733256 5.078624 3.810653 50 S 10.960719 2.957276 4.817856 51 Au 10.821039 3.260420 7.140641 52 Au 10.161530 5.209077 10.293538 53 S 10.742508 3.069802 9.478129 54 Au 13.975080 12.845827 3.978148 55 S 15.751351 14.015145 4.999912 56 Au 15.375665 13.956218 7.314232 57 Au 13.632035 12.707376 10.400244 58 S 15.398333 14.070705 9.654593 59 Au 5.620668 11.810636 3.637898 60 S 3.552700 12.478032 4.565720 61 Au 3.805224 12.406726 6.901392 62 Au 5.637128 11.835782 10.190926 63 S 3.603874 12.538745 9.235315 64 Au 9.996697 9.861820 6.932047 65 C 3.439309 8.987916 2.617708 66 C 7.411309 4.896446 2.073891 67 C 5.117172 8.426683 11.562033 68 C 6.981185 3.239706 10.247553 69 C 2.344176 11.284670 9.687093 70 C 3.415385 14.271660 4.193701 71 C 7.368495 9.487142 1.935407 72 C 8.245246 12.842811 12.089111 73 C 5.666531 15.563461 10.543047 74 C 11.344356 15.264921 11.695675 75 C 12.255772 15.969032 2.700699 76 C 6.856121 15.052138 2.380080 77 C 11.186946 12.470552 2.041829 78 C 15.507519 15.788758 4.594836 79 C 14.940710 15.803690 10.041963 80 C 13.180962 10.142985 12.423534 81 C 16.816835 10.749831 10.945150 82 C 13.518334 5.976311 11.910902 83 C 14.381483 4.517114 3.185769 84 C 16.059613 10.021333 2.686522 85 C 12.153116 7.663792 2.165609 86 C 9.424316 2.051726 4.380466 87 C 12.455465 2.668032 9.989529 88 C 10.262252 7.952073 12.303518 89 H 2.822316 8.279716 2.049842 90 H 4.383380 9.168825 2.095651 91 H 2.901513 9.934609 2.751034 92 H 6.642187 4.576047 1.359392 93 H 8.289749 4.241686 2.001847 94 H 7.712119 5.929578 1.870759 95 H 6.209480 8.362977 11.513715 96 H 4.728028 7.712578 12.299324 97 H 4.816509 9.448458 11.829116 98 H 7.720091 2.463083 10.015890 99 H 6.069231 2.782705 10.653075 100 H 7.405645 3.944581 10.969750 101 H 2.225141 11.316625 10.777550 102 H 2.642463 10.279735 9.369378 103 H 1.402852 11.575249 9.203724 104 H 2.490642 14.635404 4.659324 105 H 3.346155 14.382207 3.103951 106 H 4.276410 14.828688 4.579554 107 H 7.033654 8.838617 2.753715 108 H 8.335697 9.130975 1.558466 109 H 6.630912 9.494148 1.122797 110 H 8.326995 13.652933 11.351537 111 H 9.242097 12.616822 12.490944 112 H 7.571548 13.130964 12.906616 113 H 6.096424 14.827703 11.229979 114 H 4.633701 15.279050 10.307156 115 H 5.689083 16.563468 10.994079 116 H 10.888877 16.014006 12.355990 117 H 12.416851 15.175800 11.909753 118 H 10.869163 14.290695 11.840890 119 H 12.113641 16.932770 2.195290 120 H 11.678308 15.193939 2.191398 121 H 13.316523 15.692074 2.699198 122 H 5.842716 14.650781 2.255936 123 H 7.583232 14.297966 2.061534 124 H 6.972693 15.967558 1.785795 125 H 11.580326 13.129438 1.257625 126 H 10.714895 13.052772 2.841543 127 H 10.447673 11.783248 1.612550 128 H 15.595475 15.899070 3.506614 129 H 16.311723 16.351259 5.085590 130 H 14.532229 16.150418 4.940230 131 H 13.986185 16.083204 9.582741 132 H 15.746611 16.447556 9.667892 133 H 14.877775 15.894224 11.133769 134 H 12.531223 9.493597 13.023833 135 H 13.798558 10.750678 13.096702 136 H 13.815685 9.532667 11.766495 137 H 17.149626 11.768545 10.712225 138 H 17.622740 10.192728 11.439244 139 H 15.936989 10.797437 11.594319 140 H 12.781423 5.169133 12.016005 141 H 13.030709 6.936748 12.093979 142 H 14.342994 5.830431 12.620508 143 H 13.847325 3.566424 3.306341 144 H 15.349179 4.347562 2.697306 145 H 13.774365 5.206658 2.591545 146 H 16.251716 11.097852 2.599466 147 H 15.030671 9.806262 2.379809 148 H 16.767409 9.460886 2.062168 149 H 12.784061 7.696761 3.062235 150 H 12.054114 8.675109 1.752286 151 H 12.589314 6.993811 1.413428 152 H 8.530068 2.607160 4.681950 153 H 9.456835 1.080574 4.890391 154 H 9.426750 1.897278 3.293992 155 H 13.167486 3.427484 9.650129 156 H 12.705316 1.693160 9.552038 157 H 12.468104 2.596144 11.084478 158 H 11.201163 8.106364 11.765826 159 H 10.428023 7.358549 13.212354 160 H 9.819674 8.925246 12.554050 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.105E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.061342 Norm of Displacement of Cartesian Coordinates: 0.086512 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 257 -18979.0204364 -0.0000173 0.000255 0.013820 Step 257 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.172941E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.254628E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.138204E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610077Ha -20.4276671Ha 1.49E-02 113.2m 1 Ef -18978.602908Ha -20.4204976Ha 1.16E-02 113.2m 2 Ef -18978.610996Ha -20.4285862Ha 2.56E-03 113.2m 3 Ef -18978.610261Ha -20.4278510Ha 1.24E-03 113.2m 4 Ef -18978.610154Ha -20.4277439Ha 8.62E-04 113.2m 5 Ef -18978.610113Ha -20.4277029Ha 6.00E-04 113.3m 6 Ef -18978.610104Ha -20.4276936Ha 9.13E-05 113.3m 7 Ef -18978.610123Ha -20.4277134Ha 3.98E-05 113.3m 8 Ef -18978.610128Ha -20.4277180Ha 1.91E-05 113.3m 9 Ef -18978.610130Ha -20.4277195Ha 1.10E-05 113.3m 10 Ef -18978.610130Ha -20.4277202Ha 6.50E-06 113.4m 11 Ef -18978.610131Ha -20.4277210Ha 2.54E-06 113.4m 12 Ef -18978.610131Ha -20.4277214Ha 1.14E-06 113.4m 13 Ef -18978.610132Ha -20.4277216Ha 6.94E-07 113.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16872Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11987Ha -3.262eV 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 16.620429 21.008616 17.369790 0.000001 -0.000115 -0.000101 df S 14.421730 21.346781 21.396810 0.000265 0.000265 0.000132 df Au 16.815912 20.808325 8.628048 -0.000087 0.000168 0.000276 df S 14.362037 21.193139 4.734801 0.000187 -0.000111 -0.000181 df Au 18.235393 24.075577 13.015894 -0.001206 -0.000229 -0.000587 df Au 21.946665 26.480024 16.041831 0.000217 0.002404 0.000412 df Au 13.903559 25.453327 10.210927 -0.000188 0.002119 0.000121 df Au 14.444314 15.478957 12.645287 -0.000235 0.000012 -0.000185 df Au 10.516526 17.497176 15.665669 -0.004315 -0.003223 0.000171 df Au 15.542009 11.036308 9.954855 -0.004104 -0.003066 -0.000040 df Au 23.387672 22.317264 13.259131 0.000376 0.000186 -0.000964 df Au 26.875107 19.835776 16.139317 -0.005736 0.001123 -0.000752 df Au 22.289334 26.584882 10.636753 -0.001009 -0.002663 0.000512 df Au 27.487535 19.675243 10.839819 0.005857 -0.001119 0.000704 df Au 13.495364 20.860644 12.903705 0.000522 0.001324 -0.001096 df S 8.220004 15.165980 18.789224 0.000169 -0.000079 -0.000003 df S 30.923026 18.045451 8.377379 -0.000067 0.000013 0.000023 df Au 23.840357 16.504915 13.157962 0.000225 0.001228 -0.000788 df Au 21.646914 19.216511 17.636622 -0.000141 -0.000324 0.000078 df S 22.861273 21.275776 21.629493 0.000180 0.000084 -0.000015 df Au 22.092188 19.603822 8.815186 0.000266 0.000028 -0.000093 df S 23.763077 21.660896 5.052855 -0.000062 0.000002 0.000219 df Au 23.609177 12.197298 16.338041 0.004366 -0.001448 0.001391 df S 22.126485 30.566115 8.405962 -0.000017 0.000217 -0.000327 df S 21.105905 29.961395 18.838024 0.000317 0.000396 0.000098 df Au 19.622948 12.981206 13.047179 -0.000662 -0.000577 -0.000889 df S 26.859482 11.127305 19.301404 0.000306 -0.000175 -0.000491 df Au 24.037500 11.665151 10.928729 -0.004830 0.001820 -0.000476 df S 27.791479 9.773088 9.203428 -0.000006 0.000102 0.000080 df S 31.086624 18.751892 17.662680 0.000050 0.000184 -0.000022 df Au 15.550965 10.795240 15.264200 0.004533 0.003131 0.000223 df S 12.361204 7.686841 16.380804 -0.000061 -0.000135 0.000066 df S 12.691494 8.904198 7.118171 0.000113 -0.000184 -0.000115 df S 13.364733 29.295678 7.836039 0.000080 0.000164 0.000028 df Au 17.479025 15.712391 17.313779 -0.000191 0.000618 0.000237 df S 17.122843 13.369959 21.237757 -0.000055 -0.000210 -0.000163 df Au 18.442583 15.709309 8.550938 -0.000116 0.000539 0.000096 df S 19.777849 13.329968 4.819161 0.000051 -0.000359 0.000108 df Au 13.612636 25.325008 15.566282 0.000085 -0.002445 0.000105 df Au 10.322576 17.872486 10.300476 0.004471 0.003009 0.000502 df S 7.003822 15.645500 8.114046 -0.000276 0.000330 -0.000174 df S 12.439817 29.543878 16.914768 0.000103 0.000263 0.000150 df Au 10.291945 11.433195 17.585076 -0.000286 0.000216 -0.000360 df Au 9.884773 12.321694 7.554826 0.000031 -0.000139 -0.000053 df Au 16.757762 29.665268 17.960845 -0.000121 -0.000551 -0.000504 df Au 17.742290 29.895275 8.184718 -0.000121 -0.000354 -0.000140 df Au 28.935076 14.992243 18.643219 -0.000227 -0.000165 0.000051 df Au 29.280625 13.929045 8.685971 0.000150 -0.000075 -0.000078 df Au 20.285277 9.597110 7.199839 0.000096 0.000024 -0.000033 df S 20.716132 5.587852 9.102541 -0.000061 -0.000041 -0.000117 df Au 20.452079 6.160365 13.491804 0.000012 0.000075 0.000056 df Au 19.204931 9.844871 19.452269 0.000084 -0.000100 0.000108 df S 20.302923 5.803445 17.909325 -0.000050 -0.000035 0.000045 df Au 26.406393 24.276470 7.514098 0.000031 -0.000169 0.000044 df S 29.766214 26.482980 9.444978 -0.000084 -0.000020 -0.000062 df Au 29.057040 26.371734 13.818825 0.000039 -0.000016 0.000131 df Au 25.761377 24.011833 19.651777 -0.000054 0.000128 0.000135 df S 29.098363 26.588662 18.241803 -0.000119 -0.000185 -0.000132 df Au 10.618560 22.315604 6.874836 -0.000002 0.000100 0.000034 df S 6.710631 23.580020 8.624251 -0.000229 -0.000030 -0.000145 df Au 7.184944 23.448405 13.039487 0.000076 0.000115 -0.000069 df Au 10.651987 22.366977 19.257519 -0.000270 -0.000214 0.000280 df S 6.807453 23.694648 17.451747 0.000125 0.000199 0.000039 df Au 18.890467 18.636523 13.099396 0.001507 -0.002119 0.002355 df C 6.492184 16.982364 4.952981 0.000058 -0.000088 0.000057 df C 14.000973 9.263328 3.923304 -0.000011 0.000032 0.000150 df C 9.673335 15.925997 21.851892 0.000122 0.000004 0.000108 df C 13.195214 6.119602 19.367122 0.000070 -0.000029 0.000074 df C 4.429608 21.320932 18.304715 -0.000023 -0.000039 -0.000092 df C 6.456974 26.968375 7.916475 0.000090 -0.000023 0.000078 df C 13.919022 17.920955 3.664559 0.000020 0.000181 0.000021 df C 15.578907 24.271251 22.845864 -0.000477 -0.000259 -0.000234 df C 10.706573 29.411567 19.918831 0.000067 0.000089 -0.000034 df C 21.435222 28.838211 22.104881 -0.000136 0.000094 -0.000082 df C 23.164705 30.181720 5.111226 0.000169 -0.000085 0.000073 df C 12.966537 28.437289 4.491059 0.000070 0.000008 0.000037 df C 21.133080 23.570556 3.858350 -0.000017 0.000087 -0.000035 df C 29.311107 29.835653 8.680369 -0.000021 0.000144 0.000018 df C 28.231768 29.863359 18.974060 0.000097 0.000054 0.000025 df C 24.911225 19.166683 23.476812 0.000118 0.000179 -0.000062 df C 31.778844 20.315097 20.682440 0.000021 -0.000103 0.000001 df C 25.547086 11.292765 22.508264 0.000270 0.000060 0.000123 df C 27.177506 8.541795 6.017348 0.000016 -0.000070 -0.000060 df C 30.344109 18.940790 5.073990 0.000071 -0.000041 0.000008 df C 22.965876 14.485762 4.088278 0.000098 0.000012 -0.000057 df C 17.813654 3.875807 8.275741 -0.000086 0.000024 0.000027 df C 23.538784 5.043862 18.876895 -0.000097 0.000068 0.000010 df C 19.393374 15.027104 23.254225 0.000013 0.000096 0.000034 df H 5.324397 15.644793 3.881056 0.000010 0.000008 -0.000017 df H 8.275897 17.322421 3.965063 0.000003 0.000036 0.000010 df H 5.478284 18.772808 5.204140 -0.000030 -0.000024 -0.000015 df H 12.548221 8.656982 2.572656 0.000004 0.000003 -0.000028 df H 15.663333 8.029445 3.784511 -0.000012 -0.000030 -0.000022 df H 14.565078 11.217526 3.542235 0.000003 0.000000 -0.000014 df H 11.737519 15.809471 21.757696 -0.000010 -0.000008 -0.000018 df H 8.941879 14.575356 23.246104 -0.000042 0.000030 -0.000016 df H 9.102194 17.855921 22.356838 -0.000033 -0.000016 0.000000 df H 14.591003 4.652281 18.927348 -0.000032 -0.000012 -0.000017 df H 11.471035 5.256762 20.132225 -0.000007 -0.000013 -0.000009 df H 13.997465 7.450801 20.732611 -0.000018 0.000003 -0.000007 df H 4.206149 21.379422 20.365613 -0.000026 0.000046 0.000013 df H 4.995593 19.423313 17.702176 0.000021 0.000001 0.000028 df H 2.649748 21.869365 17.392956 -0.000018 0.000049 0.000033 df H 4.709546 27.660271 8.793282 0.000019 0.000049 -0.000029 df H 6.328213 27.175068 5.856751 0.000027 0.000034 -0.000026 df H 8.084447 28.019945 8.646151 0.000028 0.000012 -0.000038 df H 13.285575 16.698709 5.213293 0.000007 -0.000016 0.000003 df H 15.746277 17.245206 2.953349 0.000003 -0.000021 -0.000007 df H 12.525275 17.931798 2.128793 -0.000034 -0.000019 0.000016 df H 15.738892 25.801128 21.451569 0.000156 -0.000015 -0.000025 df H 17.459564 23.843034 23.612559 0.000079 0.000064 0.000005 df H 14.302153 24.817362 24.387241 0.000129 -0.000047 0.000103 df H 11.516859 28.019614 21.216620 0.000001 -0.000042 -0.000010 df H 8.754061 28.876148 19.473217 -0.000004 -0.000016 -0.000002 df H 10.750508 31.300898 20.772097 -0.000042 0.000000 -0.000035 df H 20.574876 30.252761 23.354081 0.000009 -0.000002 0.000006 df H 23.461951 28.669066 22.509852 0.000028 -0.000077 0.000032 df H 20.537918 26.996521 22.377035 0.000045 -0.000038 0.000011 df H 22.891861 32.001991 4.155556 0.000029 0.000021 -0.000007 df H 22.078447 28.713594 4.148397 -0.000047 0.000029 -0.000012 df H 25.170645 29.664355 5.110661 -0.000042 0.000006 0.000007 df H 11.052626 27.676939 4.252539 -0.000017 -0.000006 -0.000002 df H 14.343249 27.012697 3.893838 -0.000011 -0.000024 -0.000020 df H 13.188396 30.166108 3.366559 0.000006 0.000008 -0.000015 df H 21.875520 24.818547 2.378397 -0.000017 -0.000028 -0.000025 df H 20.239791 24.666927 5.371554 0.000002 -0.000018 0.000006 df H 19.738124 22.271523 3.044045 0.000014 -0.000018 0.000026 df H 29.478460 30.043739 6.623923 0.000000 -0.000001 0.000009 df H 30.833225 30.895266 9.607507 0.000004 -0.000021 -0.000019 df H 27.469105 30.522227 9.332553 -0.000007 -0.000015 0.000017 df H 26.426304 30.389081 18.108162 -0.000033 -0.000015 0.000037 df H 29.752182 31.081810 18.264880 -0.000043 0.000008 0.000018 df H 28.114444 30.034230 21.037336 -0.000022 -0.000035 0.000008 df H 23.684268 17.940564 24.613554 -0.000020 -0.000074 0.000045 df H 26.080040 20.314969 24.747519 -0.000063 0.000002 0.000035 df H 26.108921 18.012434 22.234360 -0.000071 -0.000046 -0.000006 df H 32.403030 22.241869 20.242837 -0.000004 0.000025 0.000024 df H 33.304491 19.265005 21.614723 -0.000028 -0.000021 0.000019 df H 30.117075 20.400958 21.910653 -0.000010 0.000047 -0.000012 df H 24.155007 9.767010 22.706653 -0.000098 0.000040 -0.000006 df H 24.625225 13.107756 22.853298 -0.000135 -0.000071 -0.000061 df H 27.105096 11.018181 23.849843 -0.000020 -0.000034 -0.000024 df H 26.170910 6.743753 6.245690 0.000008 0.000010 0.000017 df H 29.006442 8.224102 5.093913 -0.000004 0.000035 -0.000002 df H 26.027873 9.843457 4.895234 -0.000000 0.000007 0.000006 df H 30.705416 20.975262 4.907624 -0.000023 0.000004 0.000005 df H 28.399673 18.532471 4.495597 -0.000014 0.000026 0.000016 df H 31.681508 17.881843 3.893836 -0.000003 0.000001 0.000004 df H 24.159760 14.550793 5.781448 -0.000015 -0.000007 0.000001 df H 22.774431 16.396371 3.306876 -0.000018 -0.000016 -0.000020 df H 23.790176 13.221065 2.665727 -0.000050 0.000002 -0.000015 df H 16.123144 4.924293 8.845716 -0.000010 0.000004 0.000024 df H 17.876098 2.040225 9.238668 -0.000006 -0.000012 -0.000011 df H 17.818054 3.584295 6.222510 -0.000014 -0.000015 0.000016 df H 24.885066 6.478722 18.235879 0.000013 -0.000015 -0.000023 df H 24.011957 3.201514 18.051014 0.000029 -0.000001 -0.000007 df H 23.562287 4.909208 20.946141 0.000016 -0.000019 0.000004 df H 21.167053 15.321691 22.237855 0.000033 0.000033 -0.000013 df H 19.707986 13.904148 24.970474 0.000029 -0.000030 0.000001 df H 18.555331 16.864973 23.729260 -0.000004 -0.000013 -0.000010 df binding energy -20.8380427Ha -567.03224eV -13076.330kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3390692Ha Electrostatic = 5.2565022Ha Exchange-correlation = 7.3489230Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103211Ha ===================== Total DFT-D energy = -18979.0204528Ha Total Energy Binding E Time Iter Ef -18979.020453Ha -20.8380427Ha 113.5m 15 Df binding energy extrapolated to T=0K -20.8380427 Ha -567.03224 eV Evaluating last optimization step: Predicted energy change = -0.105E-04 Ha Actual energy change = -0.164E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795152 11.117281 9.191697 2 S 7.631651 11.296230 11.322704 3 Au 8.898597 11.011292 4.565766 4 S 7.600063 11.214926 2.505549 5 Au 9.649755 12.740247 6.887715 6 Au 11.613675 14.012625 8.488971 7 Au 7.357447 13.469321 5.403390 8 Au 7.643602 8.191111 6.691598 9 Au 5.565106 9.259107 8.289915 10 Au 8.224477 5.840163 5.267882 11 Au 12.376223 11.809788 7.016430 12 Au 14.221694 10.496641 8.540559 13 Au 11.795008 14.068114 5.628727 14 Au 14.545777 10.411690 5.736185 15 Au 7.141439 11.038977 6.828347 16 S 4.349839 8.025491 9.942829 17 S 16.363761 9.549241 4.433118 18 Au 12.615773 8.734025 6.962894 19 Au 11.455053 10.168940 9.332899 20 S 12.097665 11.258656 11.445835 21 Au 11.690683 10.373896 4.664795 22 S 12.574879 11.462452 2.673856 23 Au 12.493439 6.454532 8.645719 24 S 11.708832 16.174891 4.448244 25 S 11.168764 15.854888 9.968653 26 Au 10.384017 6.869358 6.904270 27 S 14.213426 5.888316 10.213863 28 Au 12.720097 6.172932 5.783234 29 S 14.706617 5.171696 4.870244 30 S 16.450333 9.923074 9.346688 31 Au 8.229216 5.712595 8.077467 32 S 6.541267 4.067701 8.668348 33 S 6.716050 4.711898 3.766774 34 S 7.072312 15.502605 4.146653 35 Au 9.249502 8.314639 9.162057 36 S 9.061018 7.075078 11.238537 37 Au 9.759395 8.313008 4.524962 38 S 10.465987 7.053915 2.550190 39 Au 7.203497 13.401417 8.237322 40 Au 5.462472 9.457712 5.450777 41 S 3.706263 8.279242 4.293768 42 S 6.582868 15.633947 8.950910 43 Au 5.446263 6.050186 9.305621 44 Au 5.230796 6.520359 3.997842 45 Au 8.867826 15.698184 9.504470 46 Au 9.388816 15.819898 4.331166 47 Au 15.311783 7.933553 9.865567 48 Au 15.494639 7.370933 4.596418 49 Au 10.734506 5.078572 3.809991 50 S 10.962505 2.956964 4.816857 51 Au 10.822774 3.259925 7.139555 52 Au 10.162812 5.209682 10.293698 53 S 10.743844 3.071051 9.477207 54 Au 13.973661 12.846555 3.976289 55 S 15.751602 14.014190 4.998067 56 Au 15.376323 13.955321 7.312607 57 Au 13.632333 12.706515 10.399273 58 S 15.398191 14.070114 9.653146 59 Au 5.619100 11.808909 3.638007 60 S 3.551113 12.478009 4.563757 61 Au 3.802109 12.408361 6.900199 62 Au 5.636789 11.836095 10.190640 63 S 3.602349 12.538668 9.235067 64 Au 9.996405 9.862023 6.931902 65 C 3.435516 8.986680 2.621005 66 C 7.408996 4.901942 2.076123 67 C 5.118908 8.427674 11.563523 68 C 6.982607 3.238354 10.248640 69 C 2.344048 11.282551 9.686438 70 C 3.416884 14.271049 4.189218 71 C 7.365629 9.483361 1.939201 72 C 8.244003 12.843793 12.089511 73 C 5.665674 15.563931 10.540591 74 C 11.343031 15.260524 11.697399 75 C 12.258234 15.971478 2.704744 76 C 6.861596 15.048365 2.376566 77 C 11.183144 12.473001 2.041751 78 C 15.510770 15.788348 4.593453 79 C 14.939608 15.803009 10.040640 80 C 13.182452 10.142572 12.423394 81 C 16.816640 10.750287 10.944676 82 C 13.518936 5.975874 11.910860 83 C 14.381717 4.520123 3.184244 84 C 16.057411 10.023034 2.685040 85 C 12.153018 7.665535 2.163424 86 C 9.426580 2.050989 4.379334 87 C 12.456188 2.669097 9.989223 88 C 10.262532 7.952001 12.305606 89 H 2.817550 8.278868 2.053766 90 H 4.379416 9.166630 2.098221 91 H 2.898983 9.934142 2.753912 92 H 6.640232 4.581078 1.361391 93 H 8.288679 4.249000 2.002677 94 H 7.707507 5.936059 1.874470 95 H 6.211227 8.366012 11.513677 96 H 4.731839 7.712946 12.301308 97 H 4.816674 9.448946 11.830729 98 H 7.721226 2.461881 10.015921 99 H 6.070210 2.781759 10.653514 100 H 7.407139 3.942794 10.971225 101 H 2.225798 11.313503 10.777018 102 H 2.643554 10.278375 9.367588 103 H 1.402186 11.572769 9.203956 104 H 2.492185 14.637185 4.653204 105 H 3.348746 14.380426 3.099259 106 H 4.278105 14.827516 4.575346 107 H 7.030423 8.836576 2.758756 108 H 8.332571 9.125770 1.562845 109 H 6.628090 9.489099 1.126509 110 H 8.328663 13.653369 11.351681 111 H 9.239203 12.617190 12.495228 112 H 7.568373 13.132782 12.905172 113 H 6.094459 14.827341 11.227352 114 H 4.632450 15.280599 10.304782 115 H 5.688924 16.563722 10.992120 116 H 10.887756 16.009072 12.358448 117 H 12.415530 15.171016 11.911700 118 H 10.868198 14.285944 11.841417 119 H 12.113851 16.934724 2.199026 120 H 11.683411 15.194580 2.195237 121 H 13.319732 15.697701 2.704445 122 H 5.848798 14.646006 2.250347 123 H 7.590120 14.294503 2.060530 124 H 6.978998 15.963217 1.781506 125 H 11.576027 13.133409 1.258593 126 H 10.710436 13.053176 2.842504 127 H 10.444965 11.785582 1.610839 128 H 15.599329 15.898462 3.505229 129 H 16.316240 16.349071 5.084074 130 H 14.536024 16.151667 4.938574 131 H 13.984198 16.081209 9.582427 132 H 15.744177 16.447785 9.665358 133 H 14.877523 15.893430 11.132479 134 H 12.533175 9.493738 13.024932 135 H 13.800963 10.750218 13.095823 136 H 13.816246 9.531770 11.765917 137 H 17.146945 11.769890 10.712048 138 H 17.623978 10.194602 11.438019 139 H 15.937270 10.795722 11.594618 140 H 12.782279 5.168479 12.015843 141 H 13.031108 6.936326 12.093444 142 H 14.343399 5.830570 12.620794 143 H 13.849049 3.568641 3.305077 144 H 15.349548 4.352007 2.695583 145 H 13.773357 5.208933 2.590446 146 H 16.248607 11.099631 2.597003 147 H 15.028460 9.806961 2.378967 148 H 16.765132 9.462664 2.060529 149 H 12.784794 7.699948 3.059410 150 H 12.051710 8.676586 1.749923 151 H 12.589219 6.996286 1.410642 152 H 8.532001 2.605823 4.680952 153 H 9.459624 1.079640 4.888892 154 H 9.428908 1.896727 3.292810 155 H 13.168610 3.428392 9.650012 156 H 12.706581 1.694168 9.552185 157 H 12.468625 2.597841 11.084220 158 H 11.201122 8.107890 11.767766 159 H 10.429017 7.357758 13.213806 160 H 9.819058 8.924559 12.556983 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.114E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.077764 Norm of Displacement of Cartesian Coordinates: 0.098023 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 258 -18979.0204528 -0.0000164 0.000284 0.014089 Step 258 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.164143E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.283505E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.140890E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610038Ha -20.4276282Ha 1.49E-02 113.6m 1 Ef -18978.602895Ha -20.4204852Ha 1.16E-02 113.6m 2 Ef -18978.610982Ha -20.4285722Ha 2.56E-03 113.6m 3 Ef -18978.610248Ha -20.4278381Ha 1.24E-03 113.7m 4 Ef -18978.610141Ha -20.4277308Ha 8.61E-04 113.7m 5 Ef -18978.610100Ha -20.4276898Ha 5.99E-04 113.7m 6 Ef -18978.610091Ha -20.4276807Ha 9.13E-05 113.7m 7 Ef -18978.610111Ha -20.4277005Ha 3.98E-05 113.7m 8 Ef -18978.610115Ha -20.4277051Ha 1.91E-05 113.8m 9 Ef -18978.610117Ha -20.4277066Ha 1.10E-05 113.8m 10 Ef -18978.610117Ha -20.4277073Ha 6.50E-06 113.8m 11 Ef -18978.610118Ha -20.4277081Ha 2.54E-06 113.8m 12 Ef -18978.610119Ha -20.4277085Ha 1.13E-06 113.8m 13 Ef -18978.610119Ha -20.4277086Ha 6.93E-07 113.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16875Ha -4.592eV Energy of Lowest Unoccupied Molecular Orbital: -0.11985Ha -3.261eV 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 16.620805 21.009661 17.371634 -0.000003 -0.000095 -0.000060 df S 14.419809 21.350591 21.396227 0.000227 0.000196 0.000067 df Au 16.815897 20.806602 8.627775 -0.000020 0.000219 0.000264 df S 14.358187 21.185213 4.735902 0.000096 -0.000098 -0.000142 df Au 18.233579 24.075316 13.016617 -0.001296 -0.000294 -0.000558 df Au 21.946879 26.480947 16.044166 0.000261 0.002559 0.000466 df Au 13.901733 25.450311 10.207510 -0.000229 0.002109 0.000009 df Au 14.445469 15.477481 12.646629 -0.000236 -0.000055 -0.000198 df Au 10.515372 17.493180 15.665086 -0.004290 -0.003219 0.000037 df Au 15.545263 11.035124 9.957373 -0.004109 -0.003071 -0.000062 df Au 23.386853 22.316791 13.262426 0.000374 0.000203 -0.000949 df Au 26.875284 19.832491 16.139621 -0.005737 0.001091 -0.000679 df Au 22.291252 26.583499 10.640368 -0.000984 -0.002727 0.000498 df Au 27.483931 19.677328 10.837225 0.005855 -0.001149 0.000626 df Au 13.495728 20.859125 12.904942 0.000539 0.001340 -0.001061 df S 8.218948 15.165076 18.793001 0.000091 -0.000126 0.000006 df S 30.919453 18.051126 8.373138 -0.000076 0.000080 -0.000001 df Au 23.839034 16.505935 13.156650 0.000198 0.001236 -0.000872 df Au 21.646795 19.218660 17.638495 -0.000131 -0.000257 0.000113 df S 22.864496 21.274919 21.631252 0.000143 0.000057 0.000039 df Au 22.090430 19.606654 8.816181 0.000211 0.000000 0.000063 df S 23.756576 21.665568 5.049290 -0.000013 -0.000055 0.000077 df Au 23.613441 12.197160 16.337789 0.004367 -0.001482 0.001374 df S 22.126561 30.567881 8.415456 -0.000029 0.000254 -0.000194 df S 21.105214 29.956987 18.844286 0.000375 0.000289 0.000043 df Au 19.623469 12.980776 13.051123 -0.000641 -0.000633 -0.000878 df S 26.862577 11.125692 19.302225 0.000307 -0.000204 -0.000493 df Au 24.036066 11.666947 10.929226 -0.004866 0.001873 -0.000409 df S 27.790159 9.778414 9.201013 -0.000038 0.000195 0.000088 df S 31.087495 18.752119 17.662385 0.000053 0.000251 0.000019 df Au 15.551590 10.795552 15.267196 0.004483 0.003089 0.000223 df S 12.364544 7.687972 16.384769 0.000037 -0.000036 0.000001 df S 12.689810 8.908760 7.122579 0.000054 -0.000131 -0.000000 df S 13.365821 29.292740 7.830818 0.000024 0.000255 0.000021 df Au 17.480781 15.713431 17.316919 -0.000167 0.000625 0.000238 df S 17.125477 13.368106 21.240563 -0.000052 -0.000272 -0.000107 df Au 18.444868 15.706091 8.551797 -0.000124 0.000407 0.000022 df S 19.780142 13.329771 4.818714 0.000120 -0.000406 0.000162 df Au 13.611985 25.324632 15.565154 0.000111 -0.002487 0.000176 df Au 10.321150 17.870610 10.303433 0.004480 0.003013 0.000558 df S 6.997701 15.644789 8.120679 -0.000271 0.000301 -0.000303 df S 12.439771 29.544105 16.912966 0.000015 0.000288 0.000104 df Au 10.292712 11.433366 17.589106 -0.000316 0.000261 -0.000373 df Au 9.879665 12.322521 7.562012 -0.000001 -0.000125 -0.000042 df Au 16.757399 29.662599 17.964266 -0.000084 -0.000554 -0.000454 df Au 17.742958 29.893711 8.188738 -0.000102 -0.000379 -0.000147 df Au 28.937387 14.991324 18.643311 -0.000223 -0.000162 0.000027 df Au 29.278941 13.933711 8.684131 0.000132 -0.000145 -0.000059 df Au 20.287555 9.597120 7.198223 0.000078 0.000093 -0.000074 df S 20.719560 5.587216 9.099966 -0.000096 -0.000060 -0.000071 df Au 20.457110 6.158507 13.488879 0.000004 0.000018 0.000005 df Au 19.209481 9.845960 19.451941 0.000091 -0.000114 0.000117 df S 20.308519 5.806074 17.906617 0.000046 0.000035 0.000071 df Au 26.403511 24.278852 7.510321 0.000019 -0.000164 0.000050 df S 29.767691 26.480948 9.440891 -0.000020 0.000055 -0.000071 df Au 29.059046 26.370440 13.815053 0.000055 -0.000018 0.000092 df Au 25.763464 24.010590 19.649504 -0.000033 0.000114 0.000082 df S 29.099163 26.589214 18.238590 -0.000112 -0.000202 -0.000068 df Au 10.616479 22.311676 6.874759 -0.000001 0.000098 0.000037 df S 6.709052 23.581137 8.619037 -0.000158 -0.000013 -0.000264 df Au 7.178524 23.452268 13.035457 0.000039 0.000141 -0.000083 df Au 10.650607 22.366433 19.253637 -0.000109 -0.000285 0.000328 df S 6.803160 23.693369 17.448969 0.000030 0.000286 0.000058 df Au 18.889997 18.637113 13.099883 0.001523 -0.002058 0.002240 df C 6.484271 16.979641 4.959761 0.000008 -0.000172 0.000158 df C 13.997353 9.273929 3.926919 0.000020 0.000072 0.000094 df C 9.675214 15.927835 21.854077 0.000160 -0.000014 0.000186 df C 13.199183 6.118380 19.370418 0.000112 -0.000217 0.000165 df C 4.427055 21.316157 18.299163 -0.000115 -0.000128 -0.000052 df C 6.459957 26.968261 7.906338 0.000188 -0.000134 0.000042 df C 13.913779 17.911156 3.672411 0.000008 0.000203 0.000095 df C 15.573027 24.277207 22.846174 -0.000264 -0.000111 -0.000275 df C 10.706007 29.410781 19.916438 0.000174 0.000085 -0.000094 df C 21.434668 28.830059 22.109925 -0.000214 0.000067 -0.000040 df C 23.166703 30.187935 5.120094 0.000251 -0.000102 -0.000023 df C 12.976708 28.430208 4.485740 0.000066 -0.000022 0.000038 df C 21.125035 23.576753 3.859118 -0.000115 0.000180 -0.000002 df C 29.317882 29.834310 8.676783 -0.000047 0.000168 0.000109 df C 28.229889 29.864150 18.968052 0.000119 0.000112 0.000062 df C 24.915553 19.163285 23.474242 0.000065 0.000107 -0.000136 df C 31.779253 20.316505 20.681371 0.000026 -0.000089 -0.000017 df C 25.548827 11.290916 22.508818 0.000110 -0.000036 0.000122 df C 27.177284 8.546519 6.014732 0.000015 -0.000073 -0.000116 df C 30.336190 18.943328 5.070029 0.000065 -0.000037 0.000088 df C 22.966359 14.489116 4.086869 0.000088 -0.000046 -0.000052 df C 17.817666 3.874682 8.273714 -0.000010 0.000066 0.000059 df C 23.543156 5.045419 18.875185 -0.000239 -0.000016 -0.000026 df C 19.394516 15.024902 23.259126 0.000046 0.000025 0.000091 df H 5.314331 15.642684 3.889513 0.000019 0.000012 -0.000015 df H 8.267354 17.317732 3.969823 0.000011 0.000051 -0.000000 df H 5.473038 18.771623 5.210583 0.000013 -0.000006 -0.000017 df H 12.545295 8.666279 2.576052 0.000005 -0.000010 -0.000044 df H 15.662134 8.043534 3.786235 -0.000005 -0.000029 -0.000019 df H 14.557216 11.229866 3.548322 -0.000006 0.000010 -0.000012 df H 11.739448 15.815421 21.756899 -0.000017 0.000023 -0.000030 df H 8.948297 14.575848 23.249400 -0.000050 0.000020 -0.000023 df H 9.101243 17.856827 22.359332 -0.000029 -0.000010 -0.000006 df H 14.595143 4.651886 18.929074 -0.000035 0.000025 -0.000031 df H 11.474496 5.255931 20.134553 -0.000019 0.000042 -0.000027 df H 14.001177 7.449319 20.736351 -0.000027 0.000024 -0.000009 df H 4.204534 21.371323 20.360216 -0.000012 0.000057 0.000007 df H 4.994776 19.420312 17.693053 0.000030 0.000019 0.000023 df H 2.646844 21.865153 17.388547 0.000002 0.000062 0.000023 df H 4.712112 27.663556 8.779916 -0.000000 0.000083 -0.000034 df H 6.333561 27.172808 5.846255 0.000006 0.000041 -0.000025 df H 8.087044 28.019530 8.637222 -0.000007 0.000021 -0.000003 df H 13.278998 16.692462 5.223400 0.000010 -0.000013 -0.000003 df H 15.740778 17.232781 2.962939 -0.000000 -0.000024 -0.000028 df H 12.520805 17.919901 2.135901 -0.000017 -0.000017 -0.000010 df H 15.738611 25.805393 21.450754 0.000088 -0.000000 -0.000018 df H 17.449289 23.848339 23.623120 0.000033 0.000045 0.000064 df H 14.289200 24.825029 24.381167 0.000100 -0.000060 0.000123 df H 11.514598 28.016869 21.213140 -0.000021 -0.000045 -0.000008 df H 8.752741 28.877407 19.471041 -0.000042 -0.000028 0.000030 df H 10.751350 31.299160 20.771885 -0.000049 0.000005 -0.000011 df H 20.575023 30.243666 23.360644 0.000042 0.000020 0.000004 df H 23.461597 28.660817 22.514206 0.000040 -0.000069 0.000039 df H 20.537952 26.987820 22.380051 0.000071 -0.000043 -0.000007 df H 22.887524 32.007294 4.164640 0.000012 0.000029 -0.000005 df H 22.085891 28.715757 4.157434 -0.000055 0.000029 -0.000005 df H 25.174467 29.677916 5.119969 -0.000063 -0.000004 0.000010 df H 11.064264 27.667333 4.243160 -0.000018 -0.000005 -0.000005 df H 14.356710 27.006779 3.893425 -0.000008 -0.000018 -0.000023 df H 13.199689 30.158079 3.359940 0.000019 0.000012 -0.000014 df H 21.866558 24.828456 2.381859 -0.000027 -0.000046 -0.000052 df H 20.230766 24.668667 5.374864 0.000006 -0.000041 0.000006 df H 19.731850 22.278247 3.041024 0.000055 -0.000018 -0.000012 df H 29.486308 30.041894 6.620307 0.000020 -0.000004 0.000001 df H 30.842029 30.891167 9.603625 0.000024 -0.000049 -0.000058 df H 27.476804 30.523950 9.328249 -0.000015 -0.000025 -0.000014 df H 26.423156 30.386579 18.102804 -0.000038 -0.000016 0.000029 df H 29.748166 31.083440 18.255758 -0.000052 0.000010 -0.000003 df H 28.113634 30.037154 21.031166 -0.000033 -0.000043 -0.000002 df H 23.689173 17.938362 24.612874 -0.000021 -0.000037 0.000062 df H 26.087464 20.310018 24.743649 -0.000042 -0.000000 0.000047 df H 26.110914 18.008634 22.229886 -0.000036 -0.000027 0.000003 df H 32.398296 22.244779 20.241145 -0.000023 0.000015 0.000018 df H 33.308283 19.269745 21.611862 -0.000038 -0.000021 0.000014 df H 30.118924 20.398158 21.911762 0.000004 0.000031 -0.000006 df H 24.157821 9.764367 22.707368 -0.000043 0.000020 -0.000004 df H 24.627670 13.106345 22.853786 -0.000066 -0.000016 -0.000035 df H 27.106967 11.017486 23.850550 -0.000019 0.000003 -0.000019 df H 26.173649 6.746886 6.243628 0.000017 0.000001 0.000023 df H 29.006502 8.231295 5.091030 -0.000001 0.000029 0.000005 df H 26.025243 9.846502 4.893182 -0.000010 0.000008 0.000016 df H 30.695811 20.977882 4.901203 -0.000023 -0.000001 -0.000004 df H 28.391623 18.532732 4.493553 -0.000016 0.000011 -0.000000 df H 31.673082 17.884339 3.889308 -0.000012 -0.000005 0.000001 df H 24.160860 14.556020 5.779546 -0.000024 0.000024 0.000007 df H 22.771849 16.399571 3.305686 -0.000023 -0.000006 -0.000030 df H 23.791632 13.226086 2.663437 -0.000066 0.000027 -0.000031 df H 16.126801 4.922278 8.844355 -0.000016 -0.000001 0.000013 df H 17.880946 2.038830 9.236148 -0.000001 -0.000023 -0.000008 df H 17.821047 3.583516 6.220387 -0.000031 -0.000022 0.000007 df H 24.890428 6.479815 18.234645 0.000049 0.000021 -0.000011 df H 24.016687 3.202818 18.050169 0.000051 0.000018 -0.000011 df H 23.566090 4.912160 20.944527 0.000025 0.000023 0.000005 df H 21.167545 15.322981 22.242709 0.000012 0.000075 -0.000028 df H 19.710326 13.899829 24.973634 0.000010 -0.000020 -0.000013 df H 18.554743 16.861360 23.736758 -0.000005 0.000009 -0.000013 df binding energy -20.8380606Ha -567.03272eV -13076.342kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3428253Ha Electrostatic = 5.2605402Ha Exchange-correlation = 7.3486542Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103520Ha ===================== Total DFT-D energy = -18979.0204707Ha Total Energy Binding E Time Iter Ef -18979.020471Ha -20.8380606Ha 114.0m 15 Df binding energy extrapolated to T=0K -20.8380606 Ha -567.03272 eV Evaluating last optimization step: Predicted energy change = -0.114E-04 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 8.795351 11.117834 9.192673 2 S 7.630634 11.298246 11.322396 3 Au 8.898589 11.010380 4.565622 4 S 7.598025 11.210732 2.506131 5 Au 9.648794 12.740108 6.888097 6 Au 11.613788 14.013114 8.490207 7 Au 7.356480 13.467724 5.401582 8 Au 7.644213 8.190330 6.692308 9 Au 5.564495 9.256992 8.289607 10 Au 8.226199 5.839536 5.269215 11 Au 12.375790 11.809537 7.018174 12 Au 14.221788 10.494902 8.540719 13 Au 11.796023 14.067382 5.630640 14 Au 14.543870 10.412794 5.734812 15 Au 7.141632 11.038174 6.829001 16 S 4.349280 8.025013 9.944828 17 S 16.361870 9.552245 4.430874 18 Au 12.615073 8.734565 6.962199 19 Au 11.454990 10.170077 9.333890 20 S 12.099370 11.258202 11.446766 21 Au 11.689752 10.375395 4.665322 22 S 12.571439 11.464925 2.671969 23 Au 12.495695 6.454459 8.645586 24 S 11.708872 16.175826 4.453267 25 S 11.168398 15.852555 9.971967 26 Au 10.384292 6.869131 6.906357 27 S 14.215063 5.887463 10.214298 28 Au 12.719339 6.173882 5.783497 29 S 14.705919 5.174514 4.868967 30 S 16.450794 9.923194 9.346532 31 Au 8.229547 5.712760 8.079052 32 S 6.543035 4.068299 8.670446 33 S 6.715158 4.714313 3.769106 34 S 7.072888 15.501050 4.143891 35 Au 9.250431 8.315190 9.163719 36 S 9.062412 7.074097 11.240022 37 Au 9.760604 8.311305 4.525416 38 S 10.467200 7.053811 2.549954 39 Au 7.203152 13.401218 8.236725 40 Au 5.461718 9.456720 5.452342 41 S 3.703024 8.278866 4.297278 42 S 6.582843 15.634067 8.949956 43 Au 5.446669 6.050277 9.307754 44 Au 5.228093 6.520797 4.001645 45 Au 8.867634 15.696771 9.506280 46 Au 9.389169 15.819071 4.333294 47 Au 15.313006 7.933067 9.865615 48 Au 15.493748 7.373403 4.595444 49 Au 10.735712 5.078577 3.809135 50 S 10.964319 2.956627 4.815495 51 Au 10.825436 3.258941 7.138007 52 Au 10.165219 5.210257 10.293524 53 S 10.746805 3.072442 9.475773 54 Au 13.972136 12.847815 3.974291 55 S 15.752384 14.013114 4.995905 56 Au 15.377385 13.954636 7.310611 57 Au 13.633438 12.705857 10.398070 58 S 15.398614 14.070406 9.651446 59 Au 5.617999 11.806830 3.637966 60 S 3.550277 12.478600 4.560998 61 Au 3.798711 12.410406 6.898067 62 Au 5.636059 11.835807 10.188586 63 S 3.600077 12.537991 9.233597 64 Au 9.996156 9.862335 6.932160 65 C 3.431328 8.985239 2.624593 66 C 7.407080 4.907552 2.078036 67 C 5.119903 8.428647 11.564680 68 C 6.984707 3.237707 10.250384 69 C 2.342696 11.280025 9.683500 70 C 3.418462 14.270989 4.183854 71 C 7.362855 9.478176 1.943356 72 C 8.240891 12.846945 12.089675 73 C 5.665375 15.563515 10.539325 74 C 11.342738 15.256210 11.700068 75 C 12.259291 15.974767 2.709437 76 C 6.866978 15.044618 2.373751 77 C 11.178887 12.476280 2.042157 78 C 15.514355 15.787637 4.591556 79 C 14.938614 15.803428 10.037461 80 C 13.184743 10.140774 12.422034 81 C 16.816857 10.751032 10.944110 82 C 13.519857 5.974895 11.911154 83 C 14.381599 4.522623 3.182859 84 C 16.053220 10.024377 2.682944 85 C 12.153274 7.667310 2.162678 86 C 9.428703 2.050394 4.378261 87 C 12.458501 2.669921 9.988318 88 C 10.263136 7.950836 12.308199 89 H 2.812223 8.277752 2.058241 90 H 4.374895 9.164149 2.100740 91 H 2.896207 9.933515 2.757322 92 H 6.638684 4.585997 1.363188 93 H 8.288044 4.256455 2.003589 94 H 7.703347 5.942589 1.877691 95 H 6.212248 8.369160 11.513255 96 H 4.735235 7.713207 12.303052 97 H 4.816170 9.449426 11.832049 98 H 7.723417 2.461672 10.016834 99 H 6.072042 2.781319 10.654747 100 H 7.409104 3.942010 10.973204 101 H 2.224944 11.309217 10.774162 102 H 2.643121 10.276786 9.362760 103 H 1.400649 11.570541 9.201623 104 H 2.493543 14.638924 4.646132 105 H 3.351576 14.379231 3.093705 106 H 4.279479 14.827297 4.570621 107 H 7.026943 8.833271 2.764104 108 H 8.329661 9.119195 1.567920 109 H 6.625725 9.482803 1.130270 110 H 8.328514 13.655626 11.351250 111 H 9.233766 12.619998 12.500817 112 H 7.561519 13.136840 12.901958 113 H 6.093263 14.825889 11.225510 114 H 4.631751 15.281266 10.303631 115 H 5.689370 16.562802 10.992008 116 H 10.887833 16.004259 12.361921 117 H 12.415343 15.166651 11.914005 118 H 10.868216 14.281340 11.843013 119 H 12.111556 16.937531 2.203833 120 H 11.687350 15.195724 2.200019 121 H 13.321754 15.704877 2.709371 122 H 5.854956 14.640922 2.245383 123 H 7.597244 14.291372 2.060312 124 H 6.984975 15.958968 1.778004 125 H 11.571284 13.138653 1.260425 126 H 10.705660 13.054096 2.844256 127 H 10.441645 11.789141 1.609241 128 H 15.603482 15.897486 3.503316 129 H 16.320899 16.346902 5.082019 130 H 14.540099 16.152579 4.936297 131 H 13.982532 16.079885 9.579591 132 H 15.742051 16.448648 9.660531 133 H 14.877095 15.894977 11.129214 134 H 12.535770 9.492572 13.024572 135 H 13.804892 10.747599 13.093775 136 H 13.817301 9.529759 11.763549 137 H 17.144440 11.771430 10.711153 138 H 17.625984 10.197110 11.436505 139 H 15.938248 10.794240 11.595205 140 H 12.783768 5.167081 12.016222 141 H 13.032402 6.935579 12.093702 142 H 14.344389 5.830203 12.621168 143 H 13.850499 3.570299 3.303986 144 H 15.349580 4.355814 2.694057 145 H 13.771966 5.210545 2.589361 146 H 16.243523 11.101017 2.593605 147 H 15.024200 9.807100 2.377886 148 H 16.760673 9.463985 2.058133 149 H 12.785376 7.702714 3.058404 150 H 12.050344 8.678279 1.749294 151 H 12.589989 6.998944 1.409430 152 H 8.533936 2.604757 4.680231 153 H 9.462189 1.078902 4.887559 154 H 9.430492 1.896315 3.291687 155 H 13.171447 3.428971 9.649359 156 H 12.709083 1.694858 9.551738 157 H 12.470638 2.599403 11.083366 158 H 11.201382 8.108573 11.770335 159 H 10.430255 7.355473 13.215478 160 H 9.818747 8.922647 12.560951 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.115E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.084093 Norm of Displacement of Cartesian Coordinates: 0.098281 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 259 -18979.0204707 -0.0000179 0.000271 0.016431 Step 259 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.178879E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.271152E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.164311E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610020Ha -20.4276103Ha 1.49E-02 114.0m 1 Ef -18978.602895Ha -20.4204847Ha 1.16E-02 114.0m 2 Ef -18978.610979Ha -20.4285691Ha 2.56E-03 114.1m 3 Ef -18978.610246Ha -20.4278359Ha 1.24E-03 114.1m 4 Ef -18978.610139Ha -20.4277288Ha 8.62E-04 114.1m 5 Ef -18978.610098Ha -20.4276878Ha 5.99E-04 114.1m 6 Ef -18978.610089Ha -20.4276789Ha 9.14E-05 114.1m 7 Ef -18978.610109Ha -20.4276986Ha 3.98E-05 114.2m 8 Ef -18978.610113Ha -20.4277033Ha 1.92E-05 114.2m 9 Ef -18978.610115Ha -20.4277048Ha 1.10E-05 114.2m 10 Ef -18978.610116Ha -20.4277055Ha 6.48E-06 114.2m 11 Ef -18978.610116Ha -20.4277063Ha 2.55E-06 114.2m 12 Ef -18978.610117Ha -20.4277066Ha 1.14E-06 114.3m 13 Ef -18978.610117Ha -20.4277068Ha 6.99E-07 114.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16878Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11982Ha -3.260eV 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 16.621287 21.010022 17.374425 -0.000009 -0.000080 -0.000002 df S 14.416773 21.356040 21.395494 0.000141 0.000120 -0.000028 df Au 16.816737 20.804595 8.627968 0.000082 0.000243 0.000251 df S 14.354728 21.175639 4.737613 -0.000012 -0.000066 -0.000065 df Au 18.232485 24.075015 13.018440 -0.001382 -0.000363 -0.000530 df Au 21.948561 26.481897 16.047509 0.000337 0.002689 0.000514 df Au 13.900253 25.447184 10.205902 -0.000269 0.002103 -0.000049 df Au 14.446656 15.476178 12.647992 -0.000231 -0.000118 -0.000205 df Au 10.514387 17.489572 15.664409 -0.004253 -0.003206 -0.000100 df Au 15.547816 11.034154 9.959233 -0.004133 -0.003093 -0.000112 df Au 23.386405 22.315510 13.267482 0.000389 0.000194 -0.000883 df Au 26.875477 19.828155 16.140782 -0.005784 0.001069 -0.000621 df Au 22.294831 26.581382 10.645204 -0.000948 -0.002753 0.000479 df Au 27.480206 19.677956 10.835498 0.005841 -0.001192 0.000562 df Au 13.496585 20.857710 12.906422 0.000568 0.001354 -0.001047 df S 8.216970 15.164995 18.796476 0.000010 -0.000139 0.000066 df S 30.915810 18.055230 8.369772 -0.000076 0.000142 -0.000012 df Au 23.837422 16.506258 13.155825 0.000176 0.001266 -0.000961 df Au 21.646945 19.220552 17.640817 -0.000091 -0.000169 0.000139 df S 22.868617 21.273363 21.633032 0.000081 0.000025 0.000075 df Au 22.089004 19.609459 8.817724 0.000127 -0.000044 0.000203 df S 23.750554 21.670006 5.045885 0.000032 -0.000089 -0.000099 df Au 23.617251 12.195706 16.337559 0.004351 -0.001533 0.001355 df S 22.126686 30.568589 8.426712 -0.000019 0.000246 -0.000043 df S 21.104291 29.954629 18.849324 0.000351 0.000211 0.000014 df Au 19.623538 12.979766 13.055285 -0.000659 -0.000678 -0.000830 df S 26.866020 11.123460 19.302834 0.000307 -0.000259 -0.000458 df Au 24.034643 11.668380 10.929457 -0.004862 0.001914 -0.000370 df S 27.788047 9.782131 9.198130 -0.000078 0.000265 0.000088 df S 31.088914 18.751156 17.662222 0.000033 0.000259 0.000085 df Au 15.551401 10.796304 15.270450 0.004433 0.003055 0.000266 df S 12.366952 7.689895 16.388902 0.000131 0.000081 -0.000043 df S 12.688534 8.913336 7.125612 -0.000012 -0.000032 0.000120 df S 13.366611 29.289898 7.828362 -0.000040 0.000314 0.000022 df Au 17.482863 15.713519 17.319994 -0.000143 0.000576 0.000234 df S 17.127997 13.365294 21.242819 -0.000014 -0.000303 -0.000060 df Au 18.447434 15.703323 8.553147 -0.000112 0.000303 -0.000078 df S 19.781109 13.331073 4.818115 0.000130 -0.000406 0.000210 df Au 13.611681 25.324940 15.564823 0.000114 -0.002513 0.000246 df Au 10.319879 17.869057 10.305975 0.004443 0.002999 0.000567 df S 6.993203 15.643723 8.126540 -0.000203 0.000209 -0.000366 df S 12.439588 29.545098 16.911849 -0.000062 0.000327 0.000061 df Au 10.292582 11.433848 17.593010 -0.000300 0.000236 -0.000386 df Au 9.876193 12.324074 7.567040 -0.000042 -0.000078 -0.000027 df Au 16.757394 29.662391 17.966625 0.000024 -0.000525 -0.000433 df Au 17.743752 29.891845 8.194754 -0.000024 -0.000397 -0.000173 df Au 28.940359 14.989791 18.643201 -0.000195 -0.000109 -0.000024 df Au 29.276436 13.937004 8.681961 0.000108 -0.000210 -0.000044 df Au 20.288993 9.597980 7.195876 0.000092 0.000151 -0.000115 df S 20.723095 5.587615 9.096706 -0.000132 -0.000058 0.000001 df Au 20.462859 6.157014 13.485152 -0.000012 -0.000045 -0.000050 df Au 19.214137 9.846320 19.451017 0.000070 -0.000106 0.000133 df S 20.315781 5.808403 17.902881 0.000129 0.000112 0.000059 df Au 26.401105 24.280585 7.507163 -0.000007 -0.000112 0.000063 df S 29.770208 26.476937 9.437602 0.000062 0.000123 -0.000056 df Au 29.061404 26.367979 13.811821 0.000045 -0.000002 0.000034 df Au 25.766745 24.009060 19.647698 -0.000003 0.000079 0.000016 df S 29.100820 26.590519 18.235913 -0.000068 -0.000168 0.000008 df Au 10.615177 22.307299 6.874749 0.000000 0.000054 0.000040 df S 6.708971 23.582539 8.614569 -0.000046 0.000011 -0.000312 df Au 7.173878 23.455955 13.031371 0.000021 0.000157 -0.000073 df Au 10.648971 22.366045 19.247754 0.000067 -0.000338 0.000307 df S 6.798603 23.691894 17.445056 -0.000066 0.000309 0.000035 df Au 18.889655 18.637637 13.101069 0.001536 -0.001991 0.002126 df C 6.476991 16.977710 4.965981 -0.000028 -0.000205 0.000209 df C 13.994542 9.281226 3.928891 0.000045 0.000083 -0.000015 df C 9.676262 15.929869 21.855662 0.000135 -0.000025 0.000201 df C 13.202706 6.119603 19.374212 0.000107 -0.000310 0.000198 df C 4.423281 21.312208 18.291237 -0.000181 -0.000161 0.000012 df C 6.460684 26.968440 7.897357 0.000210 -0.000185 -0.000015 df C 13.909079 17.899599 3.680079 -0.000009 0.000142 0.000128 df C 15.565571 24.285759 22.845714 0.000046 0.000064 -0.000201 df C 10.705120 29.410108 19.914856 0.000206 0.000045 -0.000121 df C 21.434254 28.825819 22.114389 -0.000211 0.000015 0.000019 df C 23.165613 30.195258 5.129663 0.000236 -0.000066 -0.000117 df C 12.984645 28.424528 4.483071 0.000032 -0.000044 0.000017 df C 21.117935 23.583575 3.861299 -0.000165 0.000206 0.000029 df C 29.324545 29.830544 8.673437 -0.000064 0.000117 0.000149 df C 28.227930 29.865948 18.959405 0.000094 0.000125 0.000079 df C 24.920157 19.157822 23.471072 -0.000026 -0.000000 -0.000147 df C 31.781357 20.317713 20.679746 0.000023 -0.000046 -0.000021 df C 25.551789 11.288845 22.509342 -0.000090 -0.000101 0.000086 df C 27.175718 8.550342 6.011674 0.000008 -0.000042 -0.000137 df C 30.329649 18.945816 5.066951 0.000030 -0.000025 0.000140 df C 22.966770 14.492096 4.087997 0.000023 -0.000085 -0.000022 df C 17.821980 3.874083 8.271102 0.000069 0.000077 0.000072 df C 23.549710 5.046765 18.872033 -0.000285 -0.000085 -0.000052 df C 19.395796 15.020413 23.263893 0.000062 -0.000038 0.000117 df H 5.305031 15.641155 3.897485 0.000026 0.000007 -0.000014 df H 8.259220 17.314243 3.973802 0.000016 0.000053 -0.000012 df H 5.467858 18.770803 5.217259 0.000040 0.000013 -0.000017 df H 12.542746 8.671797 2.578587 0.000005 -0.000020 -0.000040 df H 15.661202 8.053491 3.787633 0.000003 -0.000019 -0.000008 df H 14.551246 11.238239 3.551148 -0.000008 0.000013 -0.000004 df H 11.740543 15.820719 21.755556 -0.000016 0.000039 -0.000032 df H 8.953996 14.576582 23.252213 -0.000037 0.000002 -0.000024 df H 9.100409 17.858098 22.361620 -0.000014 -0.000004 -0.000013 df H 14.599422 4.654136 18.932117 -0.000024 0.000048 -0.000033 df H 11.478201 5.256837 20.138221 -0.000023 0.000074 -0.000033 df H 14.004328 7.450797 20.740145 -0.000024 0.000032 -0.000011 df H 4.200856 21.363356 20.352333 0.000005 0.000063 -0.000008 df H 4.991907 19.418050 17.681123 0.000023 0.000045 0.000007 df H 2.643306 21.862484 17.381011 0.000025 0.000062 -0.000004 df H 4.712066 27.664556 8.768876 -0.000008 0.000091 -0.000025 df H 6.335722 27.170824 5.837017 -0.000005 0.000043 -0.000015 df H 8.086732 28.020889 8.628939 -0.000029 0.000030 0.000032 df H 13.272450 16.684301 5.232965 0.000011 -0.000004 -0.000008 df H 15.736120 17.218992 2.972893 -0.000005 -0.000015 -0.000041 df H 12.517360 17.906873 2.142453 0.000005 -0.000005 -0.000030 df H 15.737359 25.811200 21.448154 -0.000019 0.000021 -0.000009 df H 17.436705 23.856161 23.634165 -0.000020 0.000007 0.000084 df H 14.272769 24.836741 24.372050 0.000027 -0.000051 0.000088 df H 11.512395 28.014580 21.210525 -0.000035 -0.000026 -0.000002 df H 8.751399 28.878486 19.469086 -0.000060 -0.000034 0.000046 df H 10.751787 31.297496 20.772550 -0.000036 0.000006 0.000016 df H 20.574755 30.238946 23.365728 0.000058 0.000031 -0.000003 df H 23.461407 28.657517 22.517702 0.000030 -0.000036 0.000025 df H 20.537933 26.983286 22.383582 0.000060 -0.000030 -0.000019 df H 22.878102 32.013815 4.175442 -0.000007 0.000019 0.000005 df H 22.090801 28.718528 4.167425 -0.000048 0.000024 0.000000 df H 25.175685 29.694070 5.127913 -0.000056 -0.000031 0.000011 df H 11.073660 27.659043 4.237214 -0.000009 0.000002 -0.000008 df H 14.367827 27.002605 3.894707 -0.000003 -0.000004 -0.000013 df H 13.207990 30.151827 3.356478 0.000028 0.000008 -0.000009 df H 21.859003 24.839640 2.387536 -0.000021 -0.000049 -0.000053 df H 20.223473 24.671056 5.380091 0.000009 -0.000048 0.000005 df H 19.725316 22.286964 3.039215 0.000067 -0.000011 -0.000042 df H 29.493785 30.037710 6.616941 0.000025 -0.000003 -0.000004 df H 30.849720 30.885929 9.600303 0.000033 -0.000050 -0.000066 df H 27.484114 30.522565 9.324194 -0.000019 -0.000024 -0.000032 df H 26.420397 30.384418 18.093519 -0.000031 -0.000013 0.000015 df H 29.744593 31.085150 18.243394 -0.000040 0.000004 -0.000022 df H 28.112259 30.043541 21.022144 -0.000033 -0.000033 -0.000007 df H 23.693893 17.934024 24.610772 -0.000011 0.000012 0.000046 df H 26.095783 20.302120 24.739351 -0.000004 -0.000007 0.000040 df H 26.113005 18.003091 22.224313 0.000013 -0.000004 0.000009 df H 32.395649 22.247090 20.237820 -0.000026 -0.000005 0.000005 df H 33.314020 19.274467 21.608257 -0.000035 -0.000017 0.000005 df H 30.122827 20.395745 21.912761 0.000012 0.000007 -0.000000 df H 24.162102 9.761372 22.708658 0.000028 -0.000010 -0.000001 df H 24.631862 13.104840 22.854771 0.000026 0.000035 0.000002 df H 27.110545 11.016490 23.850723 -0.000007 0.000039 -0.000006 df H 26.174478 6.749364 6.240622 0.000029 -0.000008 0.000020 df H 29.005050 8.236989 5.087546 0.000003 0.000013 0.000010 df H 26.021680 9.849033 4.890739 -0.000019 0.000001 0.000024 df H 30.688649 20.980361 4.896749 -0.000008 -0.000005 -0.000008 df H 28.385056 18.533882 4.491490 -0.000010 -0.000005 -0.000019 df H 31.666196 17.886766 3.885842 -0.000014 -0.000010 -0.000001 df H 24.160804 14.558908 5.781027 -0.000021 0.000036 0.000006 df H 22.771682 16.402961 3.307894 -0.000015 0.000001 -0.000029 df H 23.793621 13.230617 2.664049 -0.000052 0.000033 -0.000038 df H 16.130727 4.920662 8.842590 -0.000023 -0.000004 0.000009 df H 17.886231 2.038065 9.233194 -0.000004 -0.000024 0.000003 df H 17.824309 3.583478 6.217676 -0.000047 -0.000015 0.000003 df H 24.897636 6.480871 18.231956 0.000064 0.000047 0.000007 df H 24.023010 3.203937 18.047505 0.000055 0.000030 -0.000013 df H 23.572130 4.914414 20.941426 0.000028 0.000057 0.000003 df H 21.168494 15.320705 22.247739 -0.000020 0.000082 -0.000037 df H 19.712065 13.892972 24.976605 -0.000008 -0.000003 -0.000032 df H 18.555271 16.855811 23.744399 -0.000007 0.000020 -0.000003 df binding energy -20.8380778Ha -567.03319eV -13076.352kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3452092Ha Electrostatic = 5.2629641Ha Exchange-correlation = 7.3486160Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103710Ha ===================== Total DFT-D energy = -18979.0204879Ha Total Energy Binding E Time Iter Ef -18979.020488Ha -20.8380778Ha 114.4m 15 Df binding energy extrapolated to T=0K -20.8380778 Ha -567.03319 eV Evaluating last optimization step: Predicted energy change = -0.115E-04 Ha Actual energy change = -0.172E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795606 11.118025 9.194150 2 S 7.629028 11.301130 11.322008 3 Au 8.899034 11.009318 4.565724 4 S 7.596195 11.205666 2.507037 5 Au 9.648216 12.739949 6.889062 6 Au 11.614678 14.013617 8.491976 7 Au 7.355697 13.466070 5.400731 8 Au 7.644841 8.189641 6.693029 9 Au 5.563974 9.255083 8.289248 10 Au 8.227550 5.839023 5.270199 11 Au 12.375553 11.808859 7.020849 12 Au 14.221890 10.492608 8.541334 13 Au 11.797917 14.066262 5.633199 14 Au 14.541899 10.413126 5.733899 15 Au 7.142085 11.037425 6.829785 16 S 4.348233 8.024970 9.946667 17 S 16.359942 9.554416 4.429092 18 Au 12.614221 8.734735 6.961763 19 Au 11.455070 10.171078 9.335118 20 S 12.101551 11.257379 11.447708 21 Au 11.688998 10.376879 4.666138 22 S 12.568252 11.467273 2.670167 23 Au 12.497711 6.453690 8.645464 24 S 11.708938 16.176201 4.459224 25 S 11.167910 15.851307 9.974633 26 Au 10.384329 6.868596 6.908559 27 S 14.216886 5.886281 10.214620 28 Au 12.718585 6.174641 5.783619 29 S 14.704801 5.176481 4.867441 30 S 16.451545 9.922684 9.346445 31 Au 8.229447 5.713158 8.080774 32 S 6.544309 4.069317 8.672633 33 S 6.714483 4.716734 3.770712 34 S 7.073306 15.499546 4.142591 35 Au 9.251533 8.315236 9.165346 36 S 9.063746 7.072609 11.241216 37 Au 9.761962 8.309841 4.526131 38 S 10.467712 7.054500 2.549637 39 Au 7.202991 13.401381 8.236550 40 Au 5.461045 9.455898 5.453687 41 S 3.700644 8.278302 4.300380 42 S 6.582747 15.634593 8.949365 43 Au 5.446600 6.050532 9.309820 44 Au 5.226256 6.521619 4.004305 45 Au 8.867631 15.696661 9.507529 46 Au 9.389589 15.818083 4.336477 47 Au 15.314578 7.932256 9.865557 48 Au 15.492423 7.375145 4.594296 49 Au 10.736473 5.079032 3.807894 50 S 10.966190 2.956838 4.813770 51 Au 10.828479 3.258151 7.136035 52 Au 10.167683 5.210448 10.293035 53 S 10.750648 3.073675 9.473797 54 Au 13.970863 12.848732 3.972620 55 S 15.753716 14.010992 4.994164 56 Au 15.378632 13.953334 7.308901 57 Au 13.635174 12.705048 10.397114 58 S 15.399491 14.071097 9.650030 59 Au 5.617310 11.804514 3.637961 60 S 3.550234 12.479342 4.558634 61 Au 3.796253 12.412357 6.895905 62 Au 5.635193 11.835601 10.185473 63 S 3.597666 12.537211 9.231526 64 Au 9.995975 9.862613 6.932787 65 C 3.427476 8.984217 2.627884 66 C 7.405593 4.911413 2.079080 67 C 5.120458 8.429723 11.565518 68 C 6.986571 3.238354 10.252392 69 C 2.340700 11.277935 9.679306 70 C 3.418846 14.271084 4.179102 71 C 7.360368 9.472060 1.947414 72 C 8.236946 12.851470 12.089431 73 C 5.664906 15.563159 10.538488 74 C 11.342519 15.253966 11.702431 75 C 12.258714 15.978643 2.714501 76 C 6.871178 15.041613 2.372339 77 C 11.175130 12.479891 2.043312 78 C 15.517881 15.785644 4.589785 79 C 14.937577 15.804379 10.032885 80 C 13.187179 10.137883 12.420356 81 C 16.817970 10.751671 10.943250 82 C 13.521425 5.973799 11.911431 83 C 14.380771 4.524646 3.181241 84 C 16.049759 10.025694 2.681315 85 C 12.153491 7.668887 2.163275 86 C 9.430986 2.050076 4.376879 87 C 12.461970 2.670633 9.986650 88 C 10.263813 7.948460 12.310722 89 H 2.807301 8.276943 2.062460 90 H 4.370591 9.162303 2.102846 91 H 2.893466 9.933081 2.760855 92 H 6.637335 4.588917 1.364529 93 H 8.287551 4.261724 2.004329 94 H 7.700188 5.947020 1.879187 95 H 6.212828 8.371964 11.512545 96 H 4.738251 7.713595 12.304541 97 H 4.815729 9.450098 11.833260 98 H 7.725681 2.462862 10.018445 99 H 6.074002 2.781799 10.656687 100 H 7.410771 3.942792 10.975212 101 H 2.222997 11.305001 10.769991 102 H 2.641603 10.275590 9.356447 103 H 1.398777 11.569128 9.197635 104 H 2.493518 14.639453 4.640289 105 H 3.352720 14.378181 3.088816 106 H 4.279314 14.828016 4.566238 107 H 7.023478 8.828952 2.769166 108 H 8.327196 9.111898 1.573187 109 H 6.623902 9.475909 1.133737 110 H 8.327852 13.658699 11.349875 111 H 9.227107 12.624137 12.506661 112 H 7.552824 13.143037 12.897133 113 H 6.092097 14.824677 11.224126 114 H 4.631041 15.281836 10.302597 115 H 5.689601 16.561922 10.992360 116 H 10.887692 16.001761 12.364611 117 H 12.415242 15.164905 11.915855 118 H 10.868206 14.278940 11.844881 119 H 12.106570 16.940981 2.209549 120 H 11.689948 15.197191 2.205306 121 H 13.322399 15.713425 2.713575 122 H 5.859928 14.636535 2.242237 123 H 7.603127 14.289163 2.060990 124 H 6.989368 15.955660 1.776172 125 H 11.567286 13.144572 1.263430 126 H 10.701801 13.055361 2.847021 127 H 10.438188 11.793753 1.608283 128 H 15.607439 15.895272 3.501534 129 H 16.324969 16.344130 5.080262 130 H 14.543967 16.151846 4.934151 131 H 13.981072 16.078741 9.574678 132 H 15.740161 16.449553 9.653988 133 H 14.876367 15.898357 11.124439 134 H 12.538268 9.490277 13.023459 135 H 13.809294 10.743419 13.091501 136 H 13.818407 9.526826 11.760600 137 H 17.143039 11.772653 10.709393 138 H 17.629020 10.199609 11.434597 139 H 15.940313 10.792964 11.595734 140 H 12.786034 5.165496 12.016904 141 H 13.034620 6.934783 12.094224 142 H 14.346282 5.829675 12.621259 143 H 13.850937 3.571609 3.302395 144 H 15.348812 4.358827 2.692213 145 H 13.770080 5.211884 2.588068 146 H 16.239734 11.102329 2.591248 147 H 15.020725 9.807708 2.376794 148 H 16.757029 9.465269 2.056299 149 H 12.785347 7.704242 3.059188 150 H 12.050255 8.680073 1.750462 151 H 12.591042 7.001341 1.409754 152 H 8.536013 2.603902 4.679297 153 H 9.464986 1.078497 4.885996 154 H 9.432218 1.896295 3.290252 155 H 13.175262 3.429529 9.647936 156 H 12.712430 1.695450 9.550328 157 H 12.473834 2.600596 11.081725 158 H 11.201885 8.107368 11.772996 159 H 10.431176 7.351844 13.217050 160 H 9.819027 8.919711 12.564995 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.105E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.092235 Norm of Displacement of Cartesian Coordinates: 0.095842 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 260 -18979.0204879 -0.0000172 0.000232 0.017149 Step 260 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.171781E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.231859E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.171490E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610025Ha -20.4276145Ha 1.49E-02 114.5m 1 Ef -18978.602889Ha -20.4204787Ha 1.16E-02 114.5m 2 Ef -18978.610970Ha -20.4285603Ha 2.56E-03 114.5m 3 Ef -18978.610239Ha -20.4278286Ha 1.24E-03 114.5m 4 Ef -18978.610131Ha -20.4277213Ha 8.61E-04 114.5m 5 Ef -18978.610090Ha -20.4276804Ha 5.98E-04 114.6m 6 Ef -18978.610082Ha -20.4276718Ha 9.13E-05 114.6m 7 Ef -18978.610102Ha -20.4276916Ha 3.96E-05 114.6m 8 Ef -18978.610106Ha -20.4276960Ha 1.89E-05 114.6m 9 Ef -18978.610107Ha -20.4276974Ha 1.09E-05 114.6m 10 Ef -18978.610108Ha -20.4276982Ha 6.56E-06 114.7m 11 Ef -18978.610109Ha -20.4276991Ha 2.51E-06 114.7m 12 Ef -18978.610110Ha -20.4276996Ha 1.08E-06 114.7m 13 Ef -18978.610110Ha -20.4276997Ha 6.65E-07 114.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16880Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11977Ha -3.259eV 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 16.621832 21.012218 17.376715 -0.000021 -0.000036 0.000034 df S 14.413395 21.360475 21.394451 0.000070 0.000064 -0.000127 df Au 16.816896 20.802473 8.628187 0.000173 0.000238 0.000243 df S 14.351705 21.165616 4.738681 -0.000095 -0.000026 0.000027 df Au 18.231971 24.075704 13.020091 -0.001453 -0.000420 -0.000502 df Au 21.950271 26.484539 16.050148 0.000417 0.002772 0.000506 df Au 13.898606 25.444713 10.205923 -0.000304 0.002114 -0.000039 df Au 14.447429 15.476029 12.649185 -0.000220 -0.000172 -0.000198 df Au 10.513293 17.487134 15.664012 -0.004234 -0.003198 -0.000190 df Au 15.550397 11.034174 9.960911 -0.004172 -0.003129 -0.000162 df Au 23.386218 22.315216 13.272861 0.000409 0.000153 -0.000781 df Au 26.875572 19.824257 16.141580 -0.005863 0.001052 -0.000608 df Au 22.298532 26.580666 10.649770 -0.000917 -0.002725 0.000462 df Au 27.476595 19.678455 10.834377 0.005809 -0.001226 0.000545 df Au 13.497612 20.857254 12.907922 0.000632 0.001392 -0.001051 df S 8.215035 15.164710 18.798877 -0.000043 -0.000113 0.000158 df S 30.910061 18.056394 8.365386 -0.000065 0.000175 0.000004 df Au 23.836035 16.506665 13.154963 0.000169 0.001302 -0.001030 df Au 21.646910 19.223089 17.642524 -0.000050 -0.000077 0.000151 df S 22.872585 21.272542 21.633820 0.000013 -0.000012 0.000074 df Au 22.087547 19.613128 8.819395 0.000040 -0.000094 0.000301 df S 23.744797 21.675014 5.043236 0.000053 -0.000080 -0.000254 df Au 23.621642 12.195330 16.337443 0.004336 -0.001563 0.001312 df S 22.126182 30.569403 8.436028 0.000012 0.000192 0.000066 df S 21.103029 29.953754 18.855217 0.000259 0.000173 0.000039 df Au 19.623514 12.980116 13.059956 -0.000720 -0.000687 -0.000747 df S 26.868866 11.121404 19.304775 0.000276 -0.000348 -0.000389 df Au 24.033551 11.668985 10.930316 -0.004802 0.001939 -0.000367 df S 27.785829 9.782265 9.197875 -0.000113 0.000291 0.000082 df S 31.090541 18.749093 17.660955 0.000021 0.000217 0.000132 df Au 15.550758 10.798342 15.273782 0.004388 0.003040 0.000334 df S 12.369540 7.691546 16.393058 0.000198 0.000178 -0.000052 df S 12.689049 8.917968 7.127199 -0.000058 0.000081 0.000196 df S 13.366628 29.287176 7.827822 -0.000095 0.000320 0.000035 df Au 17.483525 15.714806 17.322489 -0.000150 0.000505 0.000245 df S 17.133123 13.362435 21.243226 0.000063 -0.000308 -0.000056 df Au 18.450437 15.701939 8.554694 -0.000086 0.000254 -0.000179 df S 19.782831 13.333722 4.818064 0.000075 -0.000358 0.000233 df Au 13.611595 25.326280 15.564929 0.000123 -0.002533 0.000273 df Au 10.318405 17.869152 10.307877 0.004362 0.002967 0.000523 df S 6.990953 15.642715 8.131109 -0.000099 0.000082 -0.000330 df S 12.439354 29.546255 16.913087 -0.000114 0.000358 0.000041 df Au 10.292520 11.433660 17.596369 -0.000245 0.000149 -0.000393 df Au 9.875623 12.326688 7.569291 -0.000074 -0.000016 -0.000015 df Au 16.757347 29.663185 17.970471 0.000162 -0.000482 -0.000450 df Au 17.743968 29.890381 8.200253 0.000080 -0.000407 -0.000200 df Au 28.943265 14.988328 18.643966 -0.000148 -0.000018 -0.000069 df Au 29.272362 13.937379 8.679717 0.000083 -0.000247 -0.000048 df Au 20.290179 9.598962 7.193278 0.000132 0.000172 -0.000146 df S 20.724979 5.587839 9.092625 -0.000161 -0.000043 0.000087 df Au 20.468894 6.155488 13.480680 -0.000019 -0.000089 -0.000089 df Au 19.220747 9.846314 19.448177 0.000050 -0.000075 0.000149 df S 20.324928 5.809693 17.898210 0.000159 0.000159 0.000010 df Au 26.398972 24.282466 7.504717 -0.000032 -0.000043 0.000075 df S 29.772423 26.472885 9.435274 0.000127 0.000153 -0.000023 df Au 29.062895 26.365984 13.809288 0.000012 0.000021 -0.000033 df Au 25.770284 24.008455 19.646008 0.000019 0.000047 -0.000033 df S 29.102700 26.593130 18.233760 -0.000003 -0.000085 0.000070 df Au 10.614135 22.303731 6.873425 -0.000003 -0.000011 0.000029 df S 6.710118 23.585102 8.611304 0.000070 0.000029 -0.000263 df Au 7.172931 23.458960 13.027439 0.000022 0.000158 -0.000040 df Au 10.646864 22.364661 19.241817 0.000163 -0.000372 0.000255 df S 6.795301 23.689920 17.440193 -0.000121 0.000266 -0.000037 df Au 18.889494 18.638942 13.102457 0.001553 -0.001947 0.002049 df C 6.470759 16.977173 4.971054 -0.000031 -0.000168 0.000176 df C 13.994323 9.284772 3.929579 0.000055 0.000060 -0.000128 df C 9.676415 15.931034 21.856331 0.000057 -0.000022 0.000142 df C 13.207474 6.123326 19.378637 0.000056 -0.000264 0.000156 df C 4.419681 21.308975 18.280885 -0.000179 -0.000120 0.000064 df C 6.459867 26.970255 7.891206 0.000148 -0.000148 -0.000067 df C 13.904705 17.887552 3.686375 -0.000025 0.000024 0.000102 df C 15.557067 24.293047 22.845587 0.000290 0.000203 -0.000055 df C 10.702539 29.408535 19.914848 0.000147 -0.000009 -0.000101 df C 21.435334 28.821620 22.118989 -0.000110 -0.000040 0.000069 df C 23.162154 30.202901 5.137146 0.000132 -0.000001 -0.000171 df C 12.988910 28.420103 4.482390 -0.000016 -0.000053 -0.000012 df C 21.111551 23.591139 3.864815 -0.000146 0.000152 0.000037 df C 29.329014 29.826486 8.671099 -0.000056 0.000012 0.000121 df C 28.225897 29.868730 18.951131 0.000030 0.000090 0.000065 df C 24.924469 19.153881 23.468206 -0.000102 -0.000091 -0.000093 df C 31.784909 20.319339 20.676093 0.000010 0.000002 -0.000014 df C 25.553796 11.287476 22.510767 -0.000238 -0.000107 0.000028 df C 27.173880 8.548575 6.012286 0.000004 0.000011 -0.000110 df C 30.320508 18.945696 5.062793 -0.000022 -0.000010 0.000136 df C 22.969712 14.494080 4.093075 -0.000061 -0.000087 0.000017 df C 17.823588 3.874504 8.268090 0.000108 0.000056 0.000060 df C 23.559278 5.047895 18.866461 -0.000210 -0.000100 -0.000055 df C 19.400884 15.015953 23.265053 0.000050 -0.000076 0.000087 df H 5.297707 15.640345 3.904073 0.000027 -0.000005 -0.000014 df H 8.251894 17.313580 3.976810 0.000015 0.000040 -0.000019 df H 5.461947 18.770242 5.223724 0.000039 0.000022 -0.000015 df H 12.542439 8.673311 2.580418 0.000006 -0.000025 -0.000016 df H 15.662064 8.058489 3.789185 0.000011 -0.000001 0.000007 df H 14.549372 11.242043 3.550823 -0.000006 0.000007 0.000006 df H 11.740770 15.824182 21.754165 -0.000008 0.000035 -0.000023 df H 8.958196 14.576601 23.253950 -0.000007 -0.000018 -0.000018 df H 9.099358 17.858638 22.363227 0.000002 -0.000001 -0.000014 df H 14.605627 4.659051 18.936922 -0.000005 0.000046 -0.000024 df H 11.484228 5.259188 20.143913 -0.000018 0.000067 -0.000026 df H 14.008556 7.455689 20.743761 -0.000011 0.000025 -0.000010 df H 4.195993 21.355708 20.341895 0.000015 0.000060 -0.000023 df H 4.988441 19.416170 17.666977 0.000006 0.000061 -0.000012 df H 2.640446 21.860944 17.370220 0.000036 0.000049 -0.000034 df H 4.710760 27.665130 8.762640 -0.000001 0.000066 -0.000008 df H 6.334733 27.170917 5.830769 -0.000001 0.000037 -0.000002 df H 8.085147 28.024380 8.622276 -0.000024 0.000035 0.000049 df H 13.265926 16.675567 5.240974 0.000007 0.000007 -0.000011 df H 15.731994 17.204973 2.981882 -0.000008 0.000003 -0.000041 df H 12.514327 17.893769 2.147613 0.000021 0.000009 -0.000036 df H 15.734803 25.815751 21.445926 -0.000111 0.000026 0.000002 df H 17.423585 23.863036 23.644252 -0.000057 -0.000035 0.000062 df H 14.255620 24.847462 24.363208 -0.000042 -0.000020 0.000013 df H 11.508460 28.011617 21.209737 -0.000031 0.000002 0.000006 df H 8.749059 28.878215 19.466739 -0.000045 -0.000028 0.000036 df H 10.749668 31.294914 20.774765 -0.000010 -0.000000 0.000033 df H 20.576058 30.233414 23.371991 0.000043 0.000024 -0.000007 df H 23.462838 28.654225 22.520218 0.000005 0.000001 -0.000001 df H 20.539177 26.978854 22.386981 0.000023 -0.000001 -0.000023 df H 22.866557 32.020803 4.184476 -0.000015 -0.000002 0.000017 df H 22.093006 28.721944 4.175283 -0.000028 0.000016 0.000002 df H 25.174533 29.710323 5.132854 -0.000026 -0.000059 0.000009 df H 11.079215 27.652023 4.234776 0.000004 0.000010 -0.000008 df H 14.374765 26.999833 3.896447 0.000003 0.000009 0.000002 df H 13.211460 30.147156 3.355329 0.000032 -0.000001 -0.000003 df H 21.852262 24.851580 2.394637 -0.000004 -0.000029 -0.000026 df H 20.217735 24.674910 5.386709 0.000007 -0.000038 0.000005 df H 19.718214 22.297230 3.039564 0.000046 -0.000001 -0.000048 df H 29.498539 30.033863 6.614643 0.000014 0.000004 -0.000002 df H 30.854029 30.881746 9.598533 0.000022 -0.000023 -0.000038 df H 27.488872 30.519599 9.321616 -0.000018 -0.000011 -0.000027 df H 26.417922 30.383639 18.084210 -0.000013 -0.000007 0.000004 df H 29.741440 31.087672 18.232106 -0.000015 -0.000006 -0.000029 df H 28.110561 30.051104 21.013492 -0.000021 -0.000011 -0.000003 df H 23.698294 17.930849 24.608491 0.000002 0.000048 0.000012 df H 26.103173 20.296347 24.735284 0.000030 -0.000016 0.000014 df H 26.115288 17.999192 22.219401 0.000049 0.000017 0.000010 df H 32.395272 22.249289 20.231292 -0.000014 -0.000023 -0.000008 df H 33.321062 19.279643 21.602938 -0.000020 -0.000008 -0.000002 df H 30.128322 20.395072 21.911876 0.000009 -0.000015 0.000007 df H 24.164405 9.759868 22.710334 0.000083 -0.000038 0.000002 df H 24.635490 13.104167 22.856701 0.000090 0.000060 0.000033 df H 27.112641 11.014937 23.852169 0.000007 0.000056 0.000011 df H 26.174343 6.746738 6.242177 0.000033 -0.000022 0.000007 df H 29.003270 8.235909 5.087985 0.000005 -0.000004 0.000010 df H 26.018454 9.845461 4.890727 -0.000022 -0.000013 0.000025 df H 30.679626 20.980111 4.891357 0.000011 -0.000007 -0.000009 df H 28.375540 18.533184 4.489116 0.000004 -0.000018 -0.000023 df H 31.656139 17.886179 3.881026 -0.000007 -0.000010 -0.000004 df H 24.161725 14.558741 5.787638 -0.000004 0.000025 -0.000001 df H 22.776865 16.405803 3.314559 0.000002 0.000002 -0.000019 df H 23.798718 13.233557 2.669424 -0.000015 0.000020 -0.000030 df H 16.132641 4.921088 8.840542 -0.000022 -0.000007 0.000012 df H 17.887963 2.038485 9.230134 -0.000013 -0.000013 0.000016 df H 17.824860 3.584367 6.214610 -0.000051 -0.000000 0.000003 df H 24.906919 6.482032 18.226064 0.000050 0.000051 0.000019 df H 24.031725 3.204877 18.041948 0.000039 0.000031 -0.000011 df H 23.582176 4.915845 20.935853 0.000027 0.000064 0.000001 df H 21.172655 15.318251 22.248092 -0.000051 0.000064 -0.000031 df H 19.719091 13.886185 24.975801 -0.000003 0.000012 -0.000040 df H 18.559838 16.850144 23.749213 -0.000014 0.000018 0.000011 df binding energy -20.8380956Ha -567.03367eV -13076.364kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3508725Ha Electrostatic = 5.2683788Ha Exchange-correlation = 7.3488717Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103959Ha ===================== Total DFT-D energy = -18979.0205057Ha Total Energy Binding E Time Iter Ef -18979.020506Ha -20.8380956Ha 114.8m 15 Df binding energy extrapolated to T=0K -20.8380956 Ha -567.03367 eV Evaluating last optimization step: Predicted energy change = -0.105E-04 Ha Actual energy change = -0.178E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795895 11.119187 9.195362 2 S 7.627240 11.303477 11.321456 3 Au 8.899118 11.008194 4.565840 4 S 7.594595 11.200362 2.507602 5 Au 9.647944 12.740314 6.889936 6 Au 11.615583 14.015014 8.493372 7 Au 7.354825 13.464762 5.400742 8 Au 7.645250 8.189562 6.693661 9 Au 5.563395 9.253793 8.289038 10 Au 8.228916 5.839033 5.271087 11 Au 12.375453 11.808704 7.023696 12 Au 14.221940 10.490545 8.541756 13 Au 11.799875 14.065883 5.635616 14 Au 14.539988 10.413390 5.733305 15 Au 7.142629 11.037183 6.830578 16 S 4.347210 8.024819 9.947937 17 S 16.356900 9.555032 4.426771 18 Au 12.613487 8.734951 6.961307 19 Au 11.455051 10.172420 9.336022 20 S 12.103651 11.256944 11.448125 21 Au 11.688227 10.378820 4.667023 22 S 12.565206 11.469924 2.668766 23 Au 12.500035 6.453490 8.645403 24 S 11.708671 16.176631 4.464154 25 S 11.167242 15.850844 9.977751 26 Au 10.384316 6.868781 6.911031 27 S 14.218391 5.885194 10.215647 28 Au 12.718007 6.174961 5.784074 29 S 14.703628 5.176552 4.867306 30 S 16.452406 9.921592 9.345775 31 Au 8.229107 5.714236 8.082537 32 S 6.545679 4.070191 8.674833 33 S 6.714756 4.719186 3.771551 34 S 7.073315 15.498106 4.142305 35 Au 9.251883 8.315917 9.166666 36 S 9.066458 7.071096 11.241431 37 Au 9.763551 8.309108 4.526949 38 S 10.468624 7.055902 2.549609 39 Au 7.202946 13.402090 8.236606 40 Au 5.460265 9.455948 5.454693 41 S 3.699453 8.277768 4.302797 42 S 6.582623 15.635205 8.950020 43 Au 5.446567 6.050432 9.311598 44 Au 5.225955 6.523002 4.005496 45 Au 8.867606 15.697081 9.509564 46 Au 9.389704 15.817308 4.339387 47 Au 15.316116 7.931482 9.865962 48 Au 15.490267 7.375344 4.593108 49 Au 10.737100 5.079552 3.806519 50 S 10.967187 2.956957 4.811610 51 Au 10.831672 3.257344 7.133668 52 Au 10.171181 5.210445 10.291532 53 S 10.755488 3.074357 9.471325 54 Au 13.969734 12.849727 3.971325 55 S 15.754888 14.008847 4.992932 56 Au 15.379422 13.952278 7.307561 57 Au 13.637047 12.704727 10.396220 58 S 15.400486 14.072478 9.648890 59 Au 5.616758 11.802626 3.637260 60 S 3.550842 12.480699 4.556906 61 Au 3.795752 12.413947 6.893824 62 Au 5.634078 11.834869 10.182331 63 S 3.595918 12.536166 9.228953 64 Au 9.995890 9.863304 6.933522 65 C 3.424178 8.983933 2.630569 66 C 7.405477 4.913290 2.079444 67 C 5.120538 8.430340 11.565872 68 C 6.989094 3.240325 10.254733 69 C 2.338794 11.276224 9.673828 70 C 3.418415 14.272044 4.175846 71 C 7.358053 9.465685 1.950746 72 C 8.232445 12.855327 12.089364 73 C 5.663540 15.562327 10.538484 74 C 11.343090 15.251744 11.704865 75 C 12.256884 15.982687 2.718461 76 C 6.873435 15.039271 2.371978 77 C 11.171752 12.483893 2.045172 78 C 15.520246 15.783497 4.588548 79 C 14.936502 15.805851 10.028506 80 C 13.189461 10.135797 12.418840 81 C 16.819850 10.752531 10.941317 82 C 13.522486 5.973075 11.912185 83 C 14.379798 4.523711 3.181565 84 C 16.044922 10.025631 2.679115 85 C 12.155048 7.669937 2.165962 86 C 9.431836 2.050299 4.375285 87 C 12.467033 2.671231 9.983701 88 C 10.266506 7.946100 12.311336 89 H 2.803426 8.276514 2.065947 90 H 4.366714 9.161952 2.104437 91 H 2.890338 9.932784 2.764276 92 H 6.637173 4.589719 1.365498 93 H 8.288007 4.264369 2.005150 94 H 7.699196 5.949033 1.879014 95 H 6.212948 8.373796 11.511808 96 H 4.740473 7.713605 12.305460 97 H 4.815173 9.450384 11.834110 98 H 7.728965 2.465464 10.020987 99 H 6.077192 2.783042 10.659700 100 H 7.413008 3.945381 10.977126 101 H 2.220424 11.300954 10.764467 102 H 2.639769 10.274595 9.348962 103 H 1.397264 11.568313 9.191925 104 H 2.492827 14.639757 4.636989 105 H 3.352196 14.378230 3.085510 106 H 4.278475 14.829863 4.562712 107 H 7.020026 8.824330 2.773404 108 H 8.325013 9.104480 1.577944 109 H 6.622297 9.468975 1.136468 110 H 8.326499 13.661107 11.348695 111 H 9.220164 12.627775 12.511999 112 H 7.543749 13.148711 12.892455 113 H 6.090015 14.823109 11.223709 114 H 4.629803 15.281693 10.301355 115 H 5.688479 16.560555 10.993532 116 H 10.888381 15.998834 12.367925 117 H 12.415999 15.163163 11.917186 118 H 10.868864 14.276595 11.846680 119 H 12.100461 16.944679 2.214329 120 H 11.691115 15.198998 2.209465 121 H 13.321789 15.722026 2.716189 122 H 5.862868 14.632821 2.240947 123 H 7.606798 14.287696 2.061911 124 H 6.991204 15.953188 1.775564 125 H 11.563719 13.150890 1.267187 126 H 10.698765 13.057400 2.850524 127 H 10.434430 11.799186 1.608468 128 H 15.609954 15.893236 3.500318 129 H 16.327249 16.341916 5.079325 130 H 14.546485 16.150276 4.932787 131 H 13.979762 16.078329 9.569752 132 H 15.738492 16.450888 9.648015 133 H 14.875468 15.902360 11.119861 134 H 12.540597 9.488597 13.022253 135 H 13.813204 10.740364 13.089348 136 H 13.819616 9.524762 11.758001 137 H 17.142840 11.773817 10.705939 138 H 17.632747 10.202348 11.431782 139 H 15.943221 10.792607 11.595265 140 H 12.787253 5.164700 12.017791 141 H 13.036540 6.934427 12.095245 142 H 14.347392 5.828854 12.622024 143 H 13.850866 3.570220 3.303218 144 H 15.347869 4.358255 2.692446 145 H 13.768373 5.209993 2.588061 146 H 16.234959 11.102197 2.588395 147 H 15.015689 9.807339 2.375538 148 H 16.751708 9.464958 2.053751 149 H 12.785834 7.704154 3.062686 150 H 12.052998 8.681577 1.753989 151 H 12.593739 7.002897 1.412598 152 H 8.537026 2.604127 4.678213 153 H 9.465902 1.078720 4.884376 154 H 9.432510 1.896765 3.288630 155 H 13.180174 3.430144 9.644818 156 H 12.717041 1.695948 9.547388 157 H 12.479150 2.601353 11.078776 158 H 11.204086 8.106069 11.773183 159 H 10.434894 7.348253 13.216625 160 H 9.821443 8.916712 12.567543 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.972E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.074694 Norm of Displacement of Cartesian Coordinates: 0.074118 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 261 -18979.0205057 -0.0000178 0.000241 0.015413 Step 261 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.177909E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.240514E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.154133E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610070Ha -20.4276601Ha 1.49E-02 114.9m 1 Ef -18978.602908Ha -20.4204977Ha 1.16E-02 114.9m 2 Ef -18978.610987Ha -20.4285772Ha 2.56E-03 114.9m 3 Ef -18978.610255Ha -20.4278453Ha 1.24E-03 115.0m 4 Ef -18978.610148Ha -20.4277384Ha 8.61E-04 115.0m 5 Ef -18978.610108Ha -20.4276977Ha 5.99E-04 115.0m 6 Ef -18978.610099Ha -20.4276889Ha 9.13E-05 115.0m 7 Ef -18978.610119Ha -20.4277088Ha 3.96E-05 115.0m 8 Ef -18978.610123Ha -20.4277133Ha 1.89E-05 115.1m 9 Ef -18978.610125Ha -20.4277147Ha 1.09E-05 115.1m 10 Ef -18978.610125Ha -20.4277154Ha 6.56E-06 115.1m 11 Ef -18978.610126Ha -20.4277164Ha 2.51E-06 115.1m 12 Ef -18978.610127Ha -20.4277168Ha 1.09E-06 115.1m 13 Ef -18978.610127Ha -20.4277169Ha 6.70E-07 115.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11972Ha -3.258eV 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 16.621842 21.013149 17.379109 -0.000015 -0.000013 0.000087 df S 14.410206 21.363558 21.394076 0.000035 0.000031 -0.000192 df Au 16.816926 20.800312 8.628223 0.000256 0.000204 0.000237 df S 14.348791 21.157593 4.739626 -0.000138 0.000009 0.000103 df Au 18.231726 24.076215 13.021836 -0.001519 -0.000464 -0.000493 df Au 21.952492 26.486837 16.052347 0.000513 0.002799 0.000509 df Au 13.897365 25.442550 10.206879 -0.000322 0.002126 0.000025 df Au 14.448165 15.476427 12.649840 -0.000192 -0.000201 -0.000176 df Au 10.512594 17.485286 15.663587 -0.004225 -0.003196 -0.000240 df Au 15.551655 11.034272 9.961560 -0.004210 -0.003168 -0.000196 df Au 23.386049 22.314277 13.278114 0.000434 0.000102 -0.000674 df Au 26.876215 19.820889 16.142135 -0.005930 0.001051 -0.000651 df Au 22.302544 26.579017 10.653448 -0.000874 -0.002690 0.000438 df Au 27.474190 19.677586 10.834431 0.005771 -0.001247 0.000577 df Au 13.498592 20.857267 12.909188 0.000703 0.001437 -0.001074 df S 8.213791 15.165461 18.801224 -0.000059 -0.000066 0.000271 df S 30.906872 18.055128 8.364259 -0.000044 0.000169 0.000033 df Au 23.834898 16.506693 13.154678 0.000189 0.001346 -0.001084 df Au 21.646795 19.225022 17.644030 -0.000030 0.000010 0.000157 df S 22.874846 21.271701 21.634713 -0.000040 -0.000051 0.000045 df Au 22.086447 19.615768 8.820973 -0.000037 -0.000137 0.000348 df S 23.740652 21.678114 5.041611 0.000038 -0.000023 -0.000358 df Au 23.624531 12.194087 16.336946 0.004310 -0.001597 0.001277 df S 22.125398 30.568716 8.443683 0.000051 0.000119 0.000104 df S 21.100470 29.956455 18.856337 0.000111 0.000214 0.000066 df Au 19.622969 12.980410 13.063231 -0.000811 -0.000664 -0.000658 df S 26.871926 11.119963 19.305159 0.000271 -0.000411 -0.000309 df Au 24.032965 11.669599 10.930465 -0.004723 0.001946 -0.000385 df S 27.783560 9.780437 9.197176 -0.000139 0.000263 0.000053 df S 31.093019 18.746315 17.658439 0.000002 0.000113 0.000156 df Au 15.549133 10.800255 15.275765 0.004356 0.003042 0.000399 df S 12.369859 7.693238 16.395753 0.000239 0.000232 -0.000019 df S 12.690057 8.920438 7.127195 -0.000071 0.000174 0.000206 df S 13.366123 29.284545 7.828805 -0.000130 0.000282 0.000049 df Au 17.484596 15.715075 17.324054 -0.000132 0.000409 0.000265 df S 17.136112 13.360295 21.242854 0.000118 -0.000294 -0.000065 df Au 18.452685 15.701341 8.555625 -0.000057 0.000246 -0.000269 df S 19.782966 13.337660 4.816786 -0.000017 -0.000269 0.000225 df Au 13.611498 25.328445 15.564658 0.000132 -0.002494 0.000237 df Au 10.317247 17.869788 10.308794 0.004260 0.002938 0.000435 df S 6.990735 15.641698 8.133609 -0.000004 -0.000036 -0.000214 df S 12.437844 29.547883 16.913656 -0.000114 0.000368 0.000046 df Au 10.291731 11.433879 17.598934 -0.000177 0.000037 -0.000396 df Au 9.877094 12.328941 7.568608 -0.000080 0.000037 -0.000010 df Au 16.756000 29.666241 17.971332 0.000288 -0.000441 -0.000477 df Au 17.743752 29.888578 8.205008 0.000167 -0.000406 -0.000211 df Au 28.946519 14.987041 18.643735 -0.000104 0.000085 -0.000094 df Au 29.268977 13.936067 8.677974 0.000067 -0.000247 -0.000053 df Au 20.290675 9.601355 7.190452 0.000189 0.000156 -0.000146 df S 20.727252 5.590042 9.089085 -0.000163 -0.000018 0.000153 df Au 20.472947 6.156146 13.476877 -0.000024 -0.000105 -0.000095 df Au 19.223879 9.845657 19.445384 0.000007 -0.000038 0.000152 df S 20.330767 5.810073 17.893952 0.000122 0.000174 -0.000068 df Au 26.397751 24.282057 7.503618 -0.000051 0.000017 0.000081 df S 29.774329 26.466592 9.435233 0.000150 0.000142 0.000023 df Au 29.063585 26.362178 13.808866 -0.000025 0.000032 -0.000090 df Au 25.772880 24.007363 19.645639 0.000042 0.000011 -0.000066 df S 29.104044 26.594735 18.233395 0.000056 0.000018 0.000106 df Au 10.612513 22.300855 6.872451 -0.000023 -0.000091 0.000009 df S 6.710910 23.586004 8.611882 0.000149 0.000037 -0.000139 df Au 7.174617 23.460226 13.026635 0.000042 0.000140 0.000004 df Au 10.644758 22.365585 19.238840 0.000151 -0.000349 0.000192 df S 6.793122 23.689065 17.437689 -0.000134 0.000167 -0.000126 df Au 18.889167 18.640075 13.103727 0.001543 -0.001909 0.001994 df C 6.466405 16.978310 4.974314 -0.000004 -0.000068 0.000072 df C 13.995073 9.283023 3.928951 0.000045 0.000008 -0.000198 df C 9.677235 15.932470 21.856802 -0.000040 -0.000008 0.000031 df C 13.209698 6.127706 19.381512 -0.000017 -0.000103 0.000057 df C 4.418009 21.307062 18.274188 -0.000102 -0.000013 0.000075 df C 6.455672 26.970552 7.889333 0.000027 -0.000044 -0.000084 df C 13.900622 17.877957 3.690877 -0.000029 -0.000097 0.000035 df C 15.552274 24.297525 22.844957 0.000365 0.000246 0.000102 df C 10.698520 29.409039 19.914310 0.000018 -0.000050 -0.000038 df C 21.434623 28.823841 22.119793 0.000017 -0.000067 0.000076 df C 23.159323 30.209023 5.143770 -0.000017 0.000059 -0.000164 df C 12.990102 28.417451 4.483168 -0.000046 -0.000043 -0.000038 df C 21.107626 23.596715 3.868351 -0.000062 0.000038 0.000019 df C 29.332821 29.820174 8.670739 -0.000029 -0.000099 0.000040 df C 28.223351 29.870133 18.945330 -0.000042 0.000017 0.000028 df C 24.926624 19.151457 23.467856 -0.000129 -0.000127 0.000002 df C 31.789828 20.320003 20.671324 -0.000010 0.000039 -0.000004 df C 25.556953 11.287009 22.510779 -0.000264 -0.000043 -0.000035 df C 27.171124 8.546004 6.012366 0.000001 0.000053 -0.000042 df C 30.317901 18.945913 5.061683 -0.000061 0.000007 0.000081 df C 22.971664 14.496072 4.096637 -0.000123 -0.000052 0.000047 df C 17.826421 3.875582 8.264417 0.000097 0.000007 0.000025 df C 23.566316 5.049351 18.861235 -0.000050 -0.000065 -0.000035 df C 19.404969 15.011889 23.264433 -0.000006 -0.000048 0.000022 df H 5.292665 15.641293 3.908262 0.000017 -0.000015 -0.000014 df H 8.246476 17.315413 3.978462 0.000010 0.000016 -0.000018 df H 5.456952 18.770654 5.229368 0.000014 0.000019 -0.000010 df H 12.542792 8.669518 2.581306 0.000005 -0.000023 0.000016 df H 15.663124 8.057059 3.790297 0.000015 0.000020 0.000021 df H 14.549761 11.239858 3.547539 -0.000005 -0.000001 0.000012 df H 11.741639 15.826734 21.752974 0.000005 0.000014 -0.000006 df H 8.962330 14.577251 23.255455 0.000029 -0.000033 -0.000008 df H 9.099759 17.859625 22.364861 0.000012 -0.000004 -0.000009 df H 14.609024 4.664129 18.940622 0.000012 0.000020 -0.000007 df H 11.487992 5.261858 20.148470 -0.000006 0.000026 -0.000006 df H 14.010517 7.460961 20.745903 0.000006 0.000004 -0.000007 df H 4.192781 21.350337 20.335103 0.000012 0.000045 -0.000028 df H 4.987088 19.415137 17.657919 -0.000016 0.000061 -0.000023 df H 2.639070 21.859388 17.363063 0.000029 0.000026 -0.000051 df H 4.706415 27.662823 8.762255 0.000016 0.000021 0.000005 df H 6.328587 27.168996 5.828848 0.000014 0.000024 0.000006 df H 8.080529 28.027165 8.617966 -0.000001 0.000031 0.000039 df H 13.259764 16.668565 5.246681 -0.000002 0.000016 -0.000009 df H 15.728242 17.193769 2.989010 -0.000007 0.000021 -0.000025 df H 12.511370 17.883650 2.151198 0.000025 0.000021 -0.000024 df H 15.736778 25.817046 21.442837 -0.000137 0.000018 0.000004 df H 17.415110 23.865896 23.651024 -0.000066 -0.000058 0.000009 df H 14.245108 24.857390 24.355430 -0.000079 0.000017 -0.000060 df H 11.503401 28.011524 21.209127 -0.000014 0.000025 0.000010 df H 8.745538 28.879666 19.463540 -0.000009 -0.000011 0.000007 df H 10.746012 31.295038 20.774981 0.000020 -0.000008 0.000031 df H 20.574324 30.234709 23.373159 0.000010 0.000004 -0.000011 df H 23.462336 28.658287 22.519994 -0.000022 0.000032 -0.000025 df H 20.539034 26.980777 22.387919 -0.000028 0.000020 -0.000009 df H 22.856008 32.026163 4.192319 -0.000007 -0.000021 0.000026 df H 22.096715 28.723628 4.181693 -0.000004 0.000011 0.000004 df H 25.174161 29.725736 5.137725 0.000015 -0.000073 0.000008 df H 11.081278 27.647422 4.235021 0.000016 0.000016 -0.000004 df H 14.377656 26.998584 3.897923 0.000004 0.000016 0.000018 df H 13.211284 30.144706 3.356225 0.000029 -0.000008 0.000001 df H 21.848384 24.861005 2.401534 0.000017 0.000007 0.000023 df H 20.214613 24.677804 5.392765 -0.000001 -0.000015 0.000007 df H 19.712912 22.305717 3.040693 0.000007 0.000007 -0.000035 df H 29.502676 30.027897 6.614376 -0.000007 0.000013 0.000004 df H 30.857068 30.875752 9.599280 -0.000004 0.000017 0.000012 df H 27.492804 30.513952 9.321057 -0.000013 0.000006 -0.000005 df H 26.414989 30.381944 18.077537 0.000003 -0.000002 -0.000000 df H 29.737850 31.089162 18.224078 0.000009 -0.000015 -0.000021 df H 28.108425 30.056620 21.007389 0.000000 0.000012 0.000007 df H 23.700340 17.928919 24.608349 0.000011 0.000054 -0.000022 df H 26.107094 20.293187 24.733865 0.000045 -0.000019 -0.000017 df H 26.116114 17.996508 22.217989 0.000055 0.000021 0.000006 df H 32.397025 22.250380 20.223948 0.000005 -0.000028 -0.000010 df H 33.329076 19.283334 21.596588 0.000004 0.000001 -0.000007 df H 30.135053 20.394053 21.909665 0.000003 -0.000031 0.000011 df H 24.167299 9.759672 22.710727 0.000095 -0.000053 0.000005 df H 24.639477 13.103987 22.857012 0.000106 0.000045 0.000042 df H 27.115819 11.013868 23.852139 0.000020 0.000046 0.000021 df H 26.171787 6.744091 6.242608 0.000033 -0.000025 -0.000007 df H 29.000307 8.233039 5.087698 0.000004 -0.000015 0.000004 df H 26.015405 9.842236 4.890344 -0.000022 -0.000026 0.000020 df H 30.678308 20.980183 4.891216 0.000031 -0.000006 -0.000001 df H 28.372821 18.534454 4.487776 0.000015 -0.000021 -0.000019 df H 31.653294 17.886188 3.879814 0.000004 -0.000007 -0.000004 df H 24.161776 14.557570 5.792659 0.000013 -0.000003 -0.000014 df H 22.782053 16.408774 3.319885 0.000016 -0.000004 -0.000003 df H 23.801970 13.235854 2.673354 0.000024 -0.000008 -0.000013 df H 16.135245 4.921662 8.837170 -0.000019 -0.000003 0.000023 df H 17.891336 2.039663 9.226545 -0.000019 0.000003 0.000027 df H 17.827995 3.585898 6.210920 -0.000040 0.000018 0.000011 df H 24.912881 6.484035 18.220341 0.000017 0.000038 0.000024 df H 24.038264 3.206369 18.036383 0.000014 0.000022 -0.000002 df H 23.589836 4.916853 20.930575 0.000025 0.000046 -0.000002 df H 21.176608 15.313369 22.247076 -0.000049 0.000017 -0.000021 df H 19.723712 13.880928 24.974308 0.000010 0.000016 -0.000042 df H 18.565080 16.846035 23.750532 -0.000011 -0.000002 0.000028 df binding energy -20.8381109Ha -567.03409eV -13076.373kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3536942Ha Electrostatic = 5.2708286Ha Exchange-correlation = 7.3492263Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103939Ha ===================== Total DFT-D energy = -18979.0205209Ha Total Energy Binding E Time Iter Ef -18979.020521Ha -20.8381109Ha 115.3m 15 Df binding energy extrapolated to T=0K -20.8381109 Ha -567.03409 eV Evaluating last optimization step: Predicted energy change = -0.972E-05 Ha Actual energy change = -0.153E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795900 11.119680 9.196629 2 S 7.625553 11.305108 11.321258 3 Au 8.899134 11.007051 4.565859 4 S 7.593053 11.196116 2.508102 5 Au 9.647814 12.740584 6.890859 6 Au 11.616758 14.016231 8.494536 7 Au 7.354169 13.463618 5.401248 8 Au 7.645640 8.189772 6.694007 9 Au 5.563025 9.252815 8.288813 10 Au 8.229581 5.839085 5.271431 11 Au 12.375364 11.808207 7.026475 12 Au 14.222280 10.488763 8.542050 13 Au 11.801998 14.065010 5.637562 14 Au 14.538715 10.412930 5.733334 15 Au 7.143147 11.037190 6.831248 16 S 4.346551 8.025217 9.949179 17 S 16.355212 9.554362 4.426175 18 Au 12.612885 8.734966 6.961156 19 Au 11.454991 10.173444 9.336819 20 S 12.104847 11.256500 11.448597 21 Au 11.687644 10.380217 4.667858 22 S 12.563012 11.471564 2.667906 23 Au 12.501564 6.452833 8.645139 24 S 11.708256 16.176268 4.468205 25 S 11.165888 15.852273 9.978344 26 Au 10.384028 6.868937 6.912764 27 S 14.220011 5.884431 10.215850 28 Au 12.717698 6.175286 5.784153 29 S 14.702427 5.175584 4.866936 30 S 16.453717 9.920123 9.344444 31 Au 8.228247 5.715249 8.083587 32 S 6.545848 4.071086 8.676259 33 S 6.715289 4.720492 3.771549 34 S 7.073048 15.496714 4.142825 35 Au 9.252450 8.316059 9.167494 36 S 9.068040 7.069964 11.241234 37 Au 9.764740 8.308792 4.527442 38 S 10.468695 7.057986 2.548933 39 Au 7.202894 13.403236 8.236462 40 Au 5.459652 9.456285 5.455179 41 S 3.699337 8.277230 4.304121 42 S 6.581824 15.636066 8.950321 43 Au 5.446149 6.050548 9.312955 44 Au 5.226733 6.524195 4.005135 45 Au 8.866893 15.698699 9.510019 46 Au 9.389589 15.816354 4.341904 47 Au 15.317838 7.930801 9.865840 48 Au 15.488476 7.374649 4.592186 49 Au 10.737363 5.080818 3.805023 50 S 10.968389 2.958123 4.809737 51 Au 10.833817 3.257692 7.131656 52 Au 10.172839 5.210098 10.290054 53 S 10.758579 3.074558 9.469072 54 Au 13.969088 12.849511 3.970744 55 S 15.755896 14.005517 4.992910 56 Au 15.379787 13.950264 7.307337 57 Au 13.638421 12.704149 10.396024 58 S 15.401197 14.073328 9.648697 59 Au 5.615900 11.801104 3.636745 60 S 3.551261 12.481176 4.557212 61 Au 3.796644 12.414617 6.893398 62 Au 5.632963 11.835358 10.180756 63 S 3.594765 12.535714 9.227627 64 Au 9.995717 9.863903 6.934194 65 C 3.421874 8.984535 2.632294 66 C 7.405874 4.912364 2.079111 67 C 5.120972 8.431100 11.566121 68 C 6.990271 3.242642 10.256255 69 C 2.337910 11.275212 9.670284 70 C 3.416195 14.272201 4.174855 71 C 7.355892 9.460608 1.953128 72 C 8.229909 12.857697 12.089031 73 C 5.661413 15.562593 10.538199 74 C 11.342714 15.252920 11.705290 75 C 12.255386 15.985926 2.721966 76 C 6.874066 15.037867 2.372390 77 C 11.169675 12.486844 2.047043 78 C 15.522261 15.780157 4.588357 79 C 14.935154 15.806594 10.025437 80 C 13.190602 10.134515 12.418655 81 C 16.822453 10.752883 10.938794 82 C 13.524157 5.972828 11.912191 83 C 14.378340 4.522351 3.181607 84 C 16.043542 10.025745 2.678527 85 C 12.156081 7.670991 2.167847 86 C 9.433336 2.050870 4.373341 87 C 12.470757 2.672002 9.980936 88 C 10.268667 7.943949 12.311008 89 H 2.800758 8.277016 2.068163 90 H 4.363847 9.162922 2.105311 91 H 2.887695 9.933003 2.767262 92 H 6.637359 4.587711 1.365969 93 H 8.288568 4.263612 2.005739 94 H 7.699402 5.947877 1.877277 95 H 6.213408 8.375147 11.511178 96 H 4.742661 7.713949 12.306257 97 H 4.815385 9.450906 11.834975 98 H 7.730763 2.468151 10.022945 99 H 6.079183 2.784456 10.662111 100 H 7.414046 3.948171 10.978259 101 H 2.218724 11.298112 10.760873 102 H 2.639053 10.274048 9.344168 103 H 1.396536 11.567490 9.188138 104 H 2.490528 14.638535 4.636786 105 H 3.348944 14.377213 3.084493 106 H 4.276032 14.831337 4.560431 107 H 7.016765 8.820625 2.776424 108 H 8.323027 9.098551 1.581716 109 H 6.620732 9.463620 1.138365 110 H 8.327544 13.661793 11.347061 111 H 9.215679 12.629288 12.515583 112 H 7.538186 13.153964 12.888338 113 H 6.087338 14.823060 11.223386 114 H 4.627939 15.282461 10.299662 115 H 5.686545 16.560621 10.993646 116 H 10.887464 15.999519 12.368543 117 H 12.415733 15.165312 11.917068 118 H 10.868789 14.277612 11.847177 119 H 12.094879 16.947516 2.218480 120 H 11.693078 15.199889 2.212857 121 H 13.321592 15.730182 2.718767 122 H 5.863960 14.630386 2.241077 123 H 7.608328 14.287035 2.062692 124 H 6.991110 15.951891 1.776038 125 H 11.561667 13.155877 1.270837 126 H 10.697113 13.058932 2.853728 127 H 10.431624 11.803677 1.609066 128 H 15.612144 15.890079 3.500177 129 H 16.328857 16.338744 5.079720 130 H 14.548565 16.147288 4.932491 131 H 13.978210 16.077432 9.566221 132 H 15.736592 16.451676 9.643767 133 H 14.874338 15.905278 11.116631 134 H 12.541680 9.487575 13.022178 135 H 13.815279 10.738692 13.088598 136 H 13.820053 9.523342 11.757253 137 H 17.143767 11.774394 10.702053 138 H 17.636987 10.204301 11.428422 139 H 15.946783 10.792068 11.594095 140 H 12.788784 5.164596 12.017999 141 H 13.038650 6.934331 12.095410 142 H 14.349074 5.828288 12.622008 143 H 13.849513 3.568819 3.303446 144 H 15.346302 4.356737 2.692294 145 H 13.766760 5.208287 2.587858 146 H 16.234261 11.102235 2.588320 147 H 15.014250 9.808010 2.374829 148 H 16.750202 9.464963 2.053109 149 H 12.785861 7.703534 3.065343 150 H 12.055743 8.683149 1.756808 151 H 12.595460 7.004113 1.414678 152 H 8.538404 2.604432 4.676429 153 H 9.467688 1.079343 4.882477 154 H 9.434169 1.897575 3.286677 155 H 13.183329 3.431203 9.641789 156 H 12.720501 1.696737 9.544443 157 H 12.483203 2.601887 11.075983 158 H 11.206178 8.103486 11.772646 159 H 10.437339 7.345471 13.215835 160 H 9.824217 8.914538 12.568240 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.946E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.100140 Norm of Displacement of Cartesian Coordinates: 0.085620 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 262 -18979.0205209 -0.0000153 0.000282 0.014993 Step 262 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.152540E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.282400E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.149926E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610098Ha -20.4276876Ha 1.49E-02 115.3m 1 Ef -18978.602910Ha -20.4205002Ha 1.16E-02 115.4m 2 Ef -18978.610989Ha -20.4285785Ha 2.56E-03 115.4m 3 Ef -18978.610258Ha -20.4278476Ha 1.24E-03 115.4m 4 Ef -18978.610150Ha -20.4277402Ha 8.59E-04 115.4m 5 Ef -18978.610110Ha -20.4276997Ha 5.99E-04 115.4m 6 Ef -18978.610101Ha -20.4276910Ha 9.12E-05 115.5m 7 Ef -18978.610121Ha -20.4277110Ha 3.93E-05 115.5m 8 Ef -18978.610125Ha -20.4277152Ha 1.85E-05 115.5m 9 Ef -18978.610127Ha -20.4277165Ha 1.08E-05 115.5m 10 Ef -18978.610127Ha -20.4277173Ha 6.54E-06 115.5m 11 Ef -18978.610128Ha -20.4277184Ha 2.43E-06 115.6m 12 Ef -18978.610129Ha -20.4277189Ha 1.02E-06 115.6m 13 Ef -18978.610129Ha -20.4277191Ha 6.31E-07 115.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11967Ha -3.256eV 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 16.621508 21.017674 17.380030 -0.000020 0.000055 0.000095 df S 14.406967 21.363993 21.393325 0.000051 0.000028 -0.000236 df Au 16.814576 20.798108 8.627471 0.000283 0.000169 0.000222 df S 14.345427 21.150707 4.738779 -0.000135 0.000037 0.000149 df Au 18.230861 24.078403 13.022009 -0.001572 -0.000488 -0.000479 df Au 21.952549 26.492218 16.052168 0.000579 0.002809 0.000423 df Au 13.894987 25.440933 10.207110 -0.000339 0.002165 0.000078 df Au 14.448548 15.478209 12.650517 -0.000159 -0.000225 -0.000136 df Au 10.511473 17.483934 15.663815 -0.004253 -0.003216 -0.000233 df Au 15.554269 11.035369 9.963120 -0.004242 -0.003206 -0.000197 df Au 23.385320 22.315906 13.282438 0.000443 0.000030 -0.000549 df Au 26.876586 19.819527 16.141278 -0.006004 0.001046 -0.000722 df Au 22.304624 26.580174 10.655319 -0.000847 -0.002625 0.000410 df Au 27.471437 19.678889 10.833917 0.005722 -0.001245 0.000642 df Au 13.499046 20.858301 12.910568 0.000808 0.001492 -0.001085 df S 8.213970 15.164618 18.803131 -0.000038 -0.000011 0.000367 df S 30.899946 18.052177 8.360049 -0.000019 0.000124 0.000079 df Au 23.834338 16.508163 13.153611 0.000235 0.001371 -0.001110 df Au 21.646067 19.228830 17.644272 -0.000029 0.000087 0.000153 df S 22.876004 21.273176 21.634247 -0.000079 -0.000085 -0.000011 df Au 22.084501 19.620493 8.822246 -0.000077 -0.000161 0.000364 df S 23.735215 21.683175 5.040600 0.000000 0.000059 -0.000390 df Au 23.629758 12.196276 16.336227 0.004314 -0.001580 0.001196 df S 22.123123 30.569720 8.447165 0.000079 0.000045 0.000067 df S 21.097859 29.958478 18.861228 -0.000009 0.000266 0.000132 df Au 19.623076 12.983621 13.067424 -0.000923 -0.000598 -0.000564 df S 26.874223 11.119407 19.307700 0.000222 -0.000478 -0.000222 df Au 24.033141 11.670110 10.931697 -0.004608 0.001944 -0.000412 df S 27.782218 9.775759 9.200427 -0.000151 0.000202 0.000023 df S 31.095149 18.743624 17.654130 0.000029 0.000019 0.000129 df Au 15.548014 10.803607 15.277771 0.004331 0.003064 0.000433 df S 12.372050 7.693440 16.398718 0.000247 0.000237 0.000048 df S 12.693292 8.922923 7.127416 -0.000052 0.000226 0.000158 df S 13.364610 29.281271 7.827941 -0.000146 0.000211 0.000071 df Au 17.483523 15.718543 17.325363 -0.000156 0.000355 0.000314 df S 17.143226 13.359301 21.240849 0.000177 -0.000281 -0.000122 df Au 18.455618 15.701797 8.556522 -0.000033 0.000253 -0.000329 df S 19.786011 13.342057 4.816293 -0.000118 -0.000165 0.000190 df Au 13.610939 25.331563 15.564080 0.000180 -0.002451 0.000169 df Au 10.315319 17.872068 10.309799 0.004142 0.002902 0.000332 df S 6.991373 15.640643 8.136122 0.000066 -0.000116 -0.000061 df S 12.436427 29.548939 16.917537 -0.000101 0.000349 0.000060 df Au 10.292547 11.432631 17.601440 -0.000117 -0.000069 -0.000401 df Au 9.880483 12.331386 7.567544 -0.000059 0.000067 -0.000013 df Au 16.754096 29.667221 17.977083 0.000355 -0.000426 -0.000500 df Au 17.742135 29.887587 8.206218 0.000209 -0.000403 -0.000202 df Au 28.949188 14.986624 18.645039 -0.000060 0.000176 -0.000083 df Au 29.264193 13.932695 8.676337 0.000062 -0.000208 -0.000078 df Au 20.292283 9.603357 7.188198 0.000238 0.000099 -0.000124 df S 20.727967 5.591201 9.085196 -0.000153 -0.000006 0.000200 df Au 20.476966 6.156505 13.473004 -0.000008 -0.000087 -0.000076 df Au 19.230014 9.845603 19.440582 0.000005 0.000004 0.000143 df S 20.337184 5.809462 17.889619 0.000033 0.000139 -0.000136 df Au 26.395826 24.283238 7.502207 -0.000048 0.000038 0.000081 df S 29.774557 26.462630 9.434906 0.000127 0.000098 0.000056 df Au 29.063073 26.360624 13.808259 -0.000051 0.000027 -0.000135 df Au 25.774466 24.008093 19.644315 0.000039 -0.000007 -0.000062 df S 29.104761 26.597517 18.232642 0.000092 0.000119 0.000120 df Au 10.609787 22.299302 6.869450 -0.000044 -0.000136 -0.000037 df S 6.710946 23.587834 8.612712 0.000182 0.000025 0.000028 df Au 7.177666 23.461195 13.025782 0.000054 0.000117 0.000051 df Au 10.641367 22.365171 19.237846 0.000004 -0.000330 0.000173 df S 6.791830 23.687650 17.435094 -0.000085 0.000066 -0.000222 df Au 18.888724 18.642736 13.104646 0.001542 -0.001905 0.001999 df C 6.461656 16.979707 4.977726 0.000027 0.000057 -0.000073 df C 13.998702 9.281190 3.929241 0.000026 -0.000049 -0.000192 df C 9.678266 15.932668 21.857245 -0.000121 0.000007 -0.000092 df C 13.214680 6.131637 19.384756 -0.000084 0.000086 -0.000064 df C 4.417509 21.304155 18.266455 0.000029 0.000112 0.000041 df C 6.452278 26.972154 7.888305 -0.000083 0.000087 -0.000066 df C 13.895813 17.869413 3.694282 -0.000027 -0.000182 -0.000043 df C 15.546947 24.297847 22.845943 0.000273 0.000216 0.000198 df C 10.693194 29.407613 19.916165 -0.000108 -0.000064 0.000041 df C 21.436776 28.820529 22.122305 0.000152 -0.000072 0.000056 df C 23.157985 30.214970 5.147700 -0.000138 0.000075 -0.000103 df C 12.989781 28.413707 4.482346 -0.000053 -0.000026 -0.000045 df C 21.102136 23.603161 3.871789 0.000042 -0.000088 -0.000008 df C 29.335244 29.816583 8.670747 0.000016 -0.000168 -0.000046 df C 28.220754 29.872032 18.942647 -0.000098 -0.000057 -0.000015 df C 24.928474 19.153649 23.467937 -0.000093 -0.000110 0.000089 df C 31.794543 20.321876 20.664196 -0.000029 0.000050 0.000002 df C 25.557438 11.286887 22.512063 -0.000188 0.000032 -0.000085 df C 27.169630 8.536895 6.017831 0.000009 0.000075 0.000043 df C 30.308261 18.942461 5.057442 -0.000079 0.000021 -0.000006 df C 22.976975 14.498275 4.101455 -0.000128 -0.000004 0.000051 df C 17.826299 3.877426 8.260894 0.000036 -0.000034 -0.000010 df C 23.574687 5.050798 18.854568 0.000129 0.000007 -0.000003 df C 19.414213 15.010532 23.259833 -0.000060 -0.000015 -0.000066 df H 5.287993 15.641894 3.912528 0.000007 -0.000021 -0.000012 df H 8.240387 17.318853 3.980314 -0.000001 -0.000010 -0.000007 df H 5.450200 18.770444 5.235720 -0.000019 0.000001 -0.000002 df H 12.546371 8.665929 2.582562 0.000007 -0.000019 0.000041 df H 15.666915 8.055315 3.792404 0.000017 0.000036 0.000028 df H 14.553330 11.237507 3.545119 -0.000008 -0.000006 0.000011 df H 11.742765 15.828361 21.752656 0.000016 -0.000008 0.000010 df H 8.966080 14.576765 23.256707 0.000057 -0.000039 0.000003 df H 9.099707 17.859264 22.366166 0.000011 -0.000008 0.000002 df H 14.615328 4.668849 18.944837 0.000021 -0.000014 0.000010 df H 11.494926 5.263680 20.153908 0.000006 -0.000026 0.000011 df H 14.015105 7.466195 20.748090 0.000018 -0.000018 -0.000001 df H 4.190146 21.343697 20.327267 -0.000002 0.000029 -0.000021 df H 4.987347 19.413111 17.648041 -0.000031 0.000039 -0.000025 df H 2.638686 21.856487 17.354958 0.000008 0.000006 -0.000049 df H 4.703700 27.663048 8.763357 0.000033 -0.000022 0.000006 df H 6.322467 27.168366 5.827792 0.000031 0.000009 0.000007 df H 8.077876 28.030090 8.613457 0.000029 0.000019 0.000008 df H 13.252901 16.663034 5.251650 -0.000011 0.000022 -0.000003 df H 15.723685 17.183129 2.995256 -0.000003 0.000032 -0.000004 df H 12.507437 17.874048 2.153903 0.000017 0.000024 -0.000005 df H 15.738215 25.815427 21.442721 -0.000103 -0.000012 0.000005 df H 17.406968 23.864816 23.657757 -0.000046 -0.000057 -0.000039 df H 14.235730 24.861928 24.351078 -0.000070 0.000053 -0.000111 df H 11.496625 28.008897 21.210576 0.000013 0.000031 0.000010 df H 8.741037 28.879212 19.461400 0.000035 0.000012 -0.000028 df H 10.740274 31.292979 20.778098 0.000037 -0.000015 0.000016 df H 20.576620 30.228532 23.379045 -0.000030 -0.000021 -0.000001 df H 23.464982 28.655649 22.519776 -0.000037 0.000037 -0.000034 df H 20.542065 26.976733 22.388708 -0.000059 0.000038 0.000004 df H 22.848483 32.031067 4.196292 0.000017 -0.000021 0.000026 df H 22.102475 28.725107 4.184879 0.000014 0.000005 0.000005 df H 25.175100 29.740729 5.141974 0.000040 -0.000067 0.000007 df H 11.081904 27.641234 4.234297 0.000020 0.000017 0.000004 df H 14.379056 26.996428 3.897294 0.000003 0.000012 0.000020 df H 13.208699 30.141152 3.355305 0.000024 -0.000010 0.000001 df H 21.842170 24.870597 2.407339 0.000029 0.000048 0.000069 df H 20.209735 24.682219 5.398157 -0.000013 0.000005 0.000008 df H 19.706317 22.314096 3.042848 -0.000028 0.000011 -0.000013 df H 29.505288 30.025064 6.614523 -0.000026 0.000020 0.000013 df H 30.858991 30.871900 9.600540 -0.000034 0.000051 0.000060 df H 27.495492 30.511037 9.321286 -0.000010 0.000021 0.000025 df H 26.411824 30.381850 18.075018 0.000017 0.000001 0.000006 df H 29.734019 31.092226 18.220704 0.000022 -0.000015 0.000000 df H 28.106480 30.059892 21.004665 0.000024 0.000025 0.000019 df H 23.702681 17.931349 24.609227 0.000010 0.000036 -0.000037 df H 26.109509 20.296249 24.732501 0.000036 -0.000017 -0.000043 df H 26.117197 17.998200 22.217807 0.000036 0.000019 -0.000003 df H 32.398484 22.252622 20.213786 0.000016 -0.000023 -0.000006 df H 33.336763 19.288523 21.588397 0.000026 0.000009 -0.000005 df H 30.141501 20.394828 21.904968 -0.000006 -0.000039 0.000017 df H 24.165894 9.760970 22.710554 0.000073 -0.000052 0.000012 df H 24.640855 13.104224 22.858385 0.000066 0.000011 0.000033 df H 27.114936 11.011358 23.854545 0.000019 0.000017 0.000028 df H 26.170191 6.735335 6.250443 0.000020 -0.000031 -0.000015 df H 28.998703 8.222660 5.093328 0.000002 -0.000014 -0.000005 df H 26.013959 9.831355 4.893633 -0.000013 -0.000033 0.000008 df H 30.669360 20.976537 4.886337 0.000033 -0.000007 0.000003 df H 28.362392 18.531613 4.485896 0.000024 -0.000020 0.000001 df H 31.642236 17.881891 3.874764 0.000015 -0.000002 -0.000003 df H 24.164758 14.556695 5.799227 0.000027 -0.000029 -0.000022 df H 22.790589 16.411788 3.326063 0.000024 -0.000011 0.000008 df H 23.808418 13.237915 2.678912 0.000046 -0.000032 0.000008 df H 16.135672 4.924261 8.833786 -0.000008 -0.000003 0.000033 df H 17.890748 2.041739 9.223405 -0.000021 0.000017 0.000030 df H 17.828162 3.587593 6.207459 -0.000021 0.000024 0.000017 df H 24.919410 6.486254 18.212214 -0.000021 0.000013 0.000017 df H 24.046262 3.207860 18.029372 -0.000009 0.000008 0.000006 df H 23.599936 4.917940 20.923858 0.000021 0.000015 -0.000001 df H 21.184666 15.312666 22.240587 -0.000033 -0.000009 0.000000 df H 19.735906 13.878655 24.968683 0.000045 0.000008 -0.000023 df H 18.574524 16.844035 23.748462 -0.000012 -0.000019 0.000033 df binding energy -20.8381292Ha -567.03459eV -13076.385kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3620183Ha Electrostatic = 5.2787716Ha Exchange-correlation = 7.3496054Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4104101Ha ===================== Total DFT-D energy = -18979.0205392Ha Total Energy Binding E Time Iter Ef -18979.020539Ha -20.8381292Ha 115.7m 15 Df binding energy extrapolated to T=0K -20.8381292 Ha -567.03459 eV Evaluating last optimization step: Predicted energy change = -0.946E-05 Ha Actual energy change = -0.183E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795723 11.122074 9.197116 2 S 7.623839 11.305338 11.320860 3 Au 8.897890 11.005885 4.565461 4 S 7.591273 11.192472 2.507654 5 Au 9.647356 12.741742 6.890950 6 Au 11.616789 14.019078 8.494442 7 Au 7.352910 13.462762 5.401370 8 Au 7.645842 8.190715 6.694365 9 Au 5.562432 9.252099 8.288934 10 Au 8.230965 5.839666 5.272256 11 Au 12.374979 11.809069 7.028764 12 Au 14.222477 10.488042 8.541597 13 Au 11.803098 14.065622 5.638552 14 Au 14.537258 10.413620 5.733062 15 Au 7.143388 11.037737 6.831978 16 S 4.346645 8.024770 9.950188 17 S 16.351547 9.552801 4.423947 18 Au 12.612589 8.735744 6.960591 19 Au 11.454605 10.175459 9.336947 20 S 12.105460 11.257280 11.448350 21 Au 11.686615 10.382718 4.668532 22 S 12.560135 11.474242 2.667371 23 Au 12.504329 6.453991 8.644759 24 S 11.707052 16.176799 4.470047 25 S 11.164506 15.853344 9.980932 26 Au 10.384085 6.870636 6.914983 27 S 14.221227 5.884137 10.217195 28 Au 12.717790 6.175556 5.784805 29 S 14.701717 5.173109 4.868656 30 S 16.454844 9.918699 9.342163 31 Au 8.227655 5.717022 8.084648 32 S 6.547007 4.071193 8.677828 33 S 6.717001 4.721807 3.771666 34 S 7.072247 15.494981 4.142368 35 Au 9.251882 8.317895 9.168187 36 S 9.071805 7.069438 11.240173 37 Au 9.766293 8.309033 4.527917 38 S 10.470306 7.060313 2.548673 39 Au 7.202599 13.404886 8.236157 40 Au 5.458632 9.457491 5.455711 41 S 3.699675 8.276672 4.305450 42 S 6.581074 15.636625 8.952375 43 Au 5.446581 6.049888 9.314281 44 Au 5.228526 6.525488 4.004572 45 Au 8.865886 15.699217 9.513063 46 Au 9.388733 15.815830 4.342543 47 Au 15.319251 7.930580 9.866530 48 Au 15.485944 7.372865 4.591320 49 Au 10.738214 5.081878 3.803831 50 S 10.968768 2.958736 4.807678 51 Au 10.835944 3.257882 7.129607 52 Au 10.176085 5.210069 10.287513 53 S 10.761974 3.074235 9.466779 54 Au 13.968070 12.850136 3.969997 55 S 15.756017 14.003421 4.992737 56 Au 15.379516 13.949441 7.307016 57 Au 13.639260 12.704536 10.395324 58 S 15.401576 14.074800 9.648299 59 Au 5.614458 11.800283 3.635156 60 S 3.551280 12.482144 4.557651 61 Au 3.798257 12.415129 6.892947 62 Au 5.631169 11.835139 10.180230 63 S 3.594082 12.534965 9.226255 64 Au 9.995483 9.865311 6.934680 65 C 3.419361 8.985274 2.634099 66 C 7.407794 4.911394 2.079265 67 C 5.121518 8.431205 11.566356 68 C 6.992908 3.244722 10.257971 69 C 2.337645 11.273673 9.666192 70 C 3.414398 14.273049 4.174311 71 C 7.353348 9.456086 1.954930 72 C 8.227090 12.857867 12.089552 73 C 5.658595 15.561838 10.539180 74 C 11.343853 15.251167 11.706620 75 C 12.254678 15.989074 2.724046 76 C 6.873896 15.035886 2.371955 77 C 11.166769 12.490255 2.048863 78 C 15.523543 15.778256 4.588362 79 C 14.933780 15.807599 10.024017 80 C 13.191580 10.135674 12.418697 81 C 16.824947 10.753873 10.935022 82 C 13.524414 5.972763 11.912870 83 C 14.377549 4.517531 3.184499 84 C 16.038441 10.023919 2.676283 85 C 12.158892 7.672157 2.170397 86 C 9.433271 2.051845 4.371477 87 C 12.475187 2.672767 9.977408 88 C 10.273559 7.943231 12.308574 89 H 2.798285 8.277334 2.070421 90 H 4.360625 9.164742 2.106292 91 H 2.884122 9.932891 2.770624 92 H 6.639254 4.585812 1.366633 93 H 8.290574 4.262689 2.006854 94 H 7.701290 5.946633 1.875996 95 H 6.214004 8.376008 11.511010 96 H 4.744645 7.713692 12.306919 97 H 4.815358 9.450715 11.835665 98 H 7.734098 2.470649 10.025176 99 H 6.082853 2.785420 10.664989 100 H 7.416474 3.950940 10.979416 101 H 2.217330 11.294598 10.756727 102 H 2.639190 10.272976 9.338941 103 H 1.396333 11.565955 9.183848 104 H 2.489091 14.638655 4.637369 105 H 3.345705 14.376880 3.083934 106 H 4.274628 14.832885 4.558045 107 H 7.013133 8.817698 2.779054 108 H 8.320616 9.092920 1.585021 109 H 6.618651 9.458539 1.139796 110 H 8.328305 13.660936 11.346999 111 H 9.211371 12.628717 12.519146 112 H 7.533224 13.156366 12.886035 113 H 6.083752 14.821670 11.224153 114 H 4.625558 15.282221 10.298530 115 H 5.683508 16.559531 10.995296 116 H 10.888678 15.996250 12.371658 117 H 12.417134 15.163916 11.916952 118 H 10.870393 14.275472 11.847594 119 H 12.090897 16.950111 2.220582 120 H 11.696126 15.200672 2.214543 121 H 13.322089 15.738116 2.721016 122 H 5.864291 14.627111 2.240694 123 H 7.609069 14.285895 2.062359 124 H 6.989742 15.950011 1.775551 125 H 11.558379 13.160953 1.273909 126 H 10.694531 13.061268 2.856581 127 H 10.428134 11.808111 1.610206 128 H 15.613526 15.888579 3.500255 129 H 16.329875 16.336706 5.080387 130 H 14.549988 16.145745 4.932612 131 H 13.976535 16.077383 9.564888 132 H 15.734565 16.453297 9.641981 133 H 14.873309 15.907010 11.115190 134 H 12.542919 9.488861 13.022642 135 H 13.816557 10.740312 13.087876 136 H 13.820625 9.524237 11.757157 137 H 17.144539 11.775581 10.696675 138 H 17.641055 10.207047 11.424088 139 H 15.950196 10.792478 11.591610 140 H 12.788041 5.165283 12.017908 141 H 13.039379 6.934457 12.096136 142 H 14.348606 5.826960 12.623282 143 H 13.848669 3.564186 3.307592 144 H 15.345453 4.351244 2.695273 145 H 13.765994 5.202529 2.589599 146 H 16.229526 11.100305 2.585738 147 H 15.008732 9.806507 2.373834 148 H 16.744350 9.462689 2.050437 149 H 12.787439 7.703071 3.068819 150 H 12.060260 8.684744 1.760077 151 H 12.598872 7.005203 1.417619 152 H 8.538630 2.605807 4.674638 153 H 9.467376 1.080442 4.880816 154 H 9.434257 1.898472 3.284846 155 H 13.186784 3.432378 9.637488 156 H 12.724734 1.697527 9.540733 157 H 12.488548 2.602462 11.072429 158 H 11.210443 8.103114 11.769212 159 H 10.443792 7.344268 13.212858 160 H 9.829215 8.913479 12.567145 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.979E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.067212 Norm of Displacement of Cartesian Coordinates: 0.067038 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 263 -18979.0205392 -0.0000183 0.000242 0.014483 Step 263 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.182915E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.242334E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.144833E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610180Ha -20.4277703Ha 1.49E-02 115.8m 1 Ef -18978.602967Ha -20.4205572Ha 1.16E-02 115.8m 2 Ef -18978.611044Ha -20.4286341Ha 2.56E-03 115.8m 3 Ef -18978.610312Ha -20.4279016Ha 1.24E-03 115.8m 4 Ef -18978.610205Ha -20.4277951Ha 8.61E-04 115.9m 5 Ef -18978.610165Ha -20.4277545Ha 6.00E-04 115.9m 6 Ef -18978.610156Ha -20.4277456Ha 9.13E-05 115.9m 7 Ef -18978.610176Ha -20.4277655Ha 3.96E-05 115.9m 8 Ef -18978.610180Ha -20.4277700Ha 1.89E-05 115.9m 9 Ef -18978.610182Ha -20.4277715Ha 1.09E-05 116.0m 10 Ef -18978.610182Ha -20.4277722Ha 6.55E-06 116.0m 11 Ef -18978.610183Ha -20.4277731Ha 2.52E-06 116.0m 12 Ef -18978.610184Ha -20.4277735Ha 1.10E-06 116.0m 13 Ef -18978.610184Ha -20.4277737Ha 6.75E-07 116.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11962Ha -3.255eV 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 16.620302 21.018639 17.381601 -0.000001 0.000068 0.000139 df S 14.404275 21.363897 21.393770 0.000086 0.000040 -0.000225 df Au 16.812854 20.795826 8.626382 0.000307 0.000121 0.000191 df S 14.341926 21.148258 4.738462 -0.000108 0.000052 0.000144 df Au 18.229755 24.079237 13.022720 -0.001617 -0.000508 -0.000488 df Au 21.953319 26.495252 16.052367 0.000665 0.002782 0.000421 df Au 13.893413 25.438687 10.206799 -0.000338 0.002185 0.000106 df Au 14.449435 15.479418 12.650585 -0.000109 -0.000216 -0.000087 df Au 10.511073 17.481788 15.663664 -0.004271 -0.003244 -0.000223 df Au 15.554886 11.035390 9.963074 -0.004248 -0.003232 -0.000179 df Au 23.384179 22.315365 13.286849 0.000456 -0.000024 -0.000437 df Au 26.877827 19.818656 16.140885 -0.006038 0.001071 -0.000812 df Au 22.307107 26.577936 10.656115 -0.000796 -0.002615 0.000360 df Au 27.470166 19.678315 10.834497 0.005680 -0.001234 0.000710 df Au 13.499077 20.858666 12.911707 0.000869 0.001493 -0.001104 df S 8.215285 15.165463 18.806343 0.000009 0.000033 0.000447 df S 30.898970 18.048880 8.361795 0.000009 0.000050 0.000114 df Au 23.833979 16.509010 13.153712 0.000305 0.001405 -0.001137 df Au 21.645548 19.231113 17.645079 -0.000043 0.000153 0.000150 df S 22.875081 21.273783 21.635238 -0.000086 -0.000103 -0.000059 df Au 22.083112 19.622887 8.823438 -0.000096 -0.000161 0.000342 df S 23.732041 21.684635 5.040554 -0.000057 0.000148 -0.000355 df Au 23.632090 12.195599 16.334621 0.004304 -0.001594 0.001162 df S 22.120998 30.567959 8.450325 0.000087 -0.000008 -0.000021 df S 21.093910 29.964582 18.857859 -0.000122 0.000385 0.000134 df Au 19.622566 12.985260 13.068817 -0.001045 -0.000514 -0.000511 df S 26.878102 11.119701 19.305688 0.000266 -0.000438 -0.000165 df Au 24.033921 11.671892 10.930722 -0.004525 0.001928 -0.000440 df S 27.780853 9.771977 9.199319 -0.000150 0.000101 -0.000033 df S 31.098481 18.741262 17.649050 0.000031 -0.000120 0.000102 df Au 15.545794 10.805346 15.277358 0.004321 0.003096 0.000424 df S 12.370408 7.693785 16.399275 0.000234 0.000200 0.000144 df S 12.695590 8.921458 7.126592 -0.000011 0.000221 0.000065 df S 13.363102 29.277701 7.827144 -0.000136 0.000132 0.000083 df Au 17.484753 15.719273 17.326073 -0.000109 0.000283 0.000354 df S 17.142822 13.360149 21.240093 0.000153 -0.000260 -0.000151 df Au 18.457190 15.701609 8.556456 -0.000010 0.000238 -0.000364 df S 19.785543 13.347048 4.813126 -0.000192 -0.000049 0.000141 df Au 13.610189 25.334902 15.562984 0.000213 -0.002315 0.000097 df Au 10.314059 17.873099 10.310067 0.004034 0.002889 0.000226 df S 6.993001 15.638918 8.136931 0.000092 -0.000129 0.000075 df S 12.433050 29.550499 16.918861 -0.000037 0.000314 0.000082 df Au 10.292230 11.432651 17.603337 -0.000084 -0.000136 -0.000416 df Au 9.883957 12.331375 7.565212 -0.000013 0.000068 -0.000020 df Au 16.750334 29.670710 17.977176 0.000363 -0.000432 -0.000485 df Au 17.740410 29.885565 8.206371 0.000189 -0.000382 -0.000172 df Au 28.952881 14.986375 18.643117 -0.000043 0.000232 -0.000061 df Au 29.262218 13.930013 8.675379 0.000078 -0.000136 -0.000086 df Au 20.293238 9.607677 7.185997 0.000277 0.000026 -0.000056 df S 20.731832 5.596244 9.083764 -0.000106 0.000011 0.000191 df Au 20.477311 6.161069 13.471728 -0.000002 -0.000046 -0.000020 df Au 19.227513 9.845531 19.438662 -0.000040 0.000025 0.000112 df S 20.335297 5.809159 17.887721 -0.000081 0.000084 -0.000193 df Au 26.395239 24.280919 7.501883 -0.000033 0.000019 0.000070 df S 29.774839 26.455568 9.436757 0.000053 0.000037 0.000074 df Au 29.062760 26.356043 13.809970 -0.000053 -0.000002 -0.000136 df Au 25.774378 24.007037 19.644730 0.000046 -0.000046 -0.000063 df S 29.104431 26.597355 18.233892 0.000088 0.000185 0.000111 df Au 10.605934 22.297759 6.868738 -0.000076 -0.000173 -0.000078 df S 6.708568 23.584972 8.617646 0.000155 0.000008 0.000191 df Au 7.179312 23.460084 13.029285 0.000066 0.000088 0.000081 df Au 10.638532 22.369329 19.240779 -0.000201 -0.000247 0.000159 df S 6.790477 23.688303 17.437155 -0.000010 -0.000033 -0.000270 df Au 18.887758 18.644219 13.105441 0.001491 -0.001887 0.002012 df C 6.458692 16.981276 4.979821 0.000050 0.000175 -0.000207 df C 14.001332 9.275894 3.928844 -0.000001 -0.000100 -0.000102 df C 9.681522 15.934228 21.858639 -0.000159 0.000014 -0.000193 df C 13.214110 6.132757 19.384539 -0.000120 0.000249 -0.000168 df C 4.419302 21.302285 18.267495 0.000170 0.000225 -0.000033 df C 6.445088 26.968539 7.889679 -0.000161 0.000192 -0.000013 df C 13.891739 17.866251 3.695923 -0.000012 -0.000192 -0.000100 df C 15.547953 24.295574 22.846386 0.000039 0.000089 0.000220 df C 10.688685 29.409484 19.917167 -0.000199 -0.000044 0.000115 df C 21.434732 28.827892 22.119128 0.000187 -0.000032 -0.000008 df C 23.160951 30.218092 5.152878 -0.000195 0.000057 -0.000007 df C 12.988849 28.410991 4.481425 -0.000018 0.000000 -0.000032 df C 21.099689 23.605642 3.873586 0.000144 -0.000186 -0.000032 df C 29.339876 29.810163 8.672119 0.000055 -0.000165 -0.000116 df C 28.217545 29.870986 18.942687 -0.000108 -0.000121 -0.000050 df C 24.927881 19.155709 23.470611 -0.000018 -0.000039 0.000145 df C 31.800011 20.321766 20.657598 -0.000040 0.000041 0.000001 df C 25.561649 11.287220 22.509717 -0.000002 0.000115 -0.000108 df C 27.166692 8.533561 6.017266 0.000016 0.000051 0.000127 df C 30.310619 18.942306 5.059014 -0.000057 0.000034 -0.000090 df C 22.977356 14.502202 4.098544 -0.000074 0.000052 0.000026 df C 17.832299 3.879058 8.257491 -0.000043 -0.000072 -0.000044 df C 23.574296 5.053188 18.852470 0.000270 0.000073 0.000031 df C 19.415779 15.010194 23.257826 -0.000121 0.000069 -0.000123 df H 5.284244 15.643736 3.915138 -0.000008 -0.000016 -0.000006 df H 8.236288 17.321738 3.980966 -0.000008 -0.000031 0.000008 df H 5.446369 18.770954 5.241193 -0.000045 -0.000019 0.000007 df H 12.549041 8.659414 2.582686 0.000008 -0.000012 0.000046 df H 15.669510 8.049877 3.793230 0.000015 0.000045 0.000025 df H 14.556076 11.231684 3.542145 -0.000016 -0.000005 0.000000 df H 11.746021 15.830575 21.752913 0.000021 -0.000025 0.000023 df H 8.971331 14.578183 23.259042 0.000067 -0.000036 0.000012 df H 9.102414 17.860469 22.368280 -0.000002 -0.000016 0.000015 df H 14.614781 4.669846 18.944639 0.000019 -0.000047 0.000021 df H 11.495240 5.263643 20.154576 0.000014 -0.000072 0.000023 df H 14.014786 7.466955 20.748054 0.000020 -0.000036 0.000003 df H 4.191535 21.340019 20.328393 -0.000025 0.000007 -0.000005 df H 4.990841 19.411838 17.648587 -0.000038 0.000010 -0.000012 df H 2.639313 21.852522 17.356880 -0.000019 -0.000009 -0.000026 df H 4.697183 27.658549 8.766529 0.000041 -0.000049 -0.000006 df H 6.312039 27.161102 5.829000 0.000041 -0.000008 -0.000002 df H 8.071344 28.028682 8.610138 0.000051 0.000000 -0.000035 df H 13.247234 16.661458 5.253956 -0.000021 0.000017 0.000004 df H 15.719879 17.178381 2.999222 0.000003 0.000027 0.000022 df H 12.504053 17.870227 2.154978 0.000002 0.000021 0.000017 df H 15.747560 25.810964 21.441958 0.000006 -0.000032 -0.000010 df H 17.405650 23.858904 23.661862 -0.000006 -0.000024 -0.000073 df H 14.236035 24.865899 24.348321 -0.000032 0.000068 -0.000115 df H 11.491749 28.010342 21.211396 0.000032 0.000020 0.000000 df H 8.736715 28.881825 19.461154 0.000058 0.000029 -0.000048 df H 10.736216 31.294987 20.778665 0.000040 -0.000015 -0.000009 df H 20.572764 30.234876 23.375795 -0.000054 -0.000039 0.000004 df H 23.463105 28.665410 22.516764 -0.000033 0.000029 -0.000025 df H 20.542030 26.983116 22.386355 -0.000075 0.000025 0.000026 df H 22.844756 32.032553 4.200460 0.000044 -0.000010 0.000021 df H 22.115168 28.722545 4.188391 0.000024 0.000004 0.000010 df H 25.180754 29.755212 5.150046 0.000053 -0.000044 0.000009 df H 11.081613 27.636713 4.233534 0.000019 0.000014 0.000007 df H 14.379197 26.995050 3.895625 -0.000004 0.000003 0.000017 df H 13.205624 30.139039 3.354912 0.000013 -0.000004 -0.000001 df H 21.839465 24.874842 2.410531 0.000028 0.000080 0.000100 df H 20.207185 24.683740 5.400689 -0.000026 0.000020 0.000007 df H 19.703362 22.317629 3.043792 -0.000043 0.000010 0.000006 df H 29.511004 30.018466 6.616009 -0.000038 0.000021 0.000020 df H 30.863902 30.864036 9.603126 -0.000056 0.000064 0.000090 df H 27.500637 30.506549 9.322130 -0.000010 0.000026 0.000043 df H 26.407910 30.378973 18.075461 0.000013 0.000001 0.000013 df H 29.729308 31.092857 18.220474 0.000017 -0.000007 0.000025 df H 28.103828 30.059252 21.004726 0.000041 0.000025 0.000024 df H 23.702354 17.933513 24.612539 0.000002 -0.000005 -0.000030 df H 26.108566 20.299569 24.734255 0.000011 -0.000007 -0.000048 df H 26.116150 17.999413 22.220882 -0.000007 -0.000005 -0.000011 df H 32.400780 22.253287 20.205934 0.000015 -0.000003 0.000006 df H 33.344816 19.290852 21.580355 0.000042 0.000011 -0.000004 df H 30.148444 20.392939 21.900448 -0.000005 -0.000038 0.000015 df H 24.168700 9.762349 22.707666 0.000014 -0.000035 0.000014 df H 24.644487 13.104237 22.855975 -0.000003 -0.000043 0.000004 df H 27.118512 11.010242 23.852548 0.000013 -0.000020 0.000018 df H 26.165312 6.733132 6.249900 0.000011 -0.000013 -0.000015 df H 28.995267 8.217776 5.092297 -0.000002 -0.000004 -0.000014 df H 26.012280 9.829124 4.892920 -0.000010 -0.000026 -0.000006 df H 30.673074 20.976334 4.890300 0.000028 -0.000007 0.000014 df H 28.364739 18.533448 4.486090 0.000018 -0.000008 0.000013 df H 31.644782 17.881834 3.876516 0.000017 -0.000000 0.000002 df H 24.165075 14.558727 5.796408 0.000023 -0.000050 -0.000026 df H 22.791972 16.416137 3.324113 0.000016 -0.000019 0.000013 df H 23.807841 13.241532 2.675726 0.000043 -0.000049 0.000020 df H 16.140302 4.924484 8.828863 -0.000002 0.000005 0.000045 df H 17.898072 2.043790 9.220696 -0.000013 0.000021 0.000028 df H 17.836723 3.588609 6.204192 0.000001 0.000022 0.000028 df H 24.917380 6.489755 18.209644 -0.000045 -0.000004 0.000006 df H 24.046951 3.210630 18.026994 -0.000018 -0.000004 0.000015 df H 23.599865 4.919643 20.921702 0.000020 -0.000016 -0.000003 df H 21.187343 15.308503 22.239183 0.000015 -0.000044 0.000007 df H 19.735464 13.879385 24.967881 0.000050 -0.000009 -0.000012 df H 18.578648 16.845285 23.744655 -0.000003 -0.000038 0.000037 df binding energy -20.8381420Ha -567.03494eV -13076.393kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3604732Ha Electrostatic = 5.2770317Ha Exchange-correlation = 7.3497455Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103683Ha ===================== Total DFT-D energy = -18979.0205520Ha Total Energy Binding E Time Iter Ef -18979.020552Ha -20.8381420Ha 116.1m 15 Df binding energy extrapolated to T=0K -20.8381420 Ha -567.03494 eV Evaluating last optimization step: Predicted energy change = -0.979E-05 Ha Actual energy change = -0.128E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.795085 11.122585 9.197947 2 S 7.622414 11.305287 11.321096 3 Au 8.896979 11.004677 4.564885 4 S 7.589420 11.191176 2.507486 5 Au 9.646771 12.742183 6.891327 6 Au 11.617196 14.020684 8.494547 7 Au 7.352078 13.461574 5.401205 8 Au 7.646312 8.191355 6.694401 9 Au 5.562220 9.250964 8.288854 10 Au 8.231291 5.839677 5.272232 11 Au 12.374375 11.808783 7.031097 12 Au 14.223133 10.487581 8.541388 13 Au 11.804413 14.064438 5.638973 14 Au 14.536586 10.413316 5.733369 15 Au 7.143404 11.037930 6.832581 16 S 4.347342 8.025217 9.951888 17 S 16.351031 9.551056 4.424872 18 Au 12.612399 8.736192 6.960644 19 Au 11.454331 10.176667 9.337374 20 S 12.104972 11.257601 11.448875 21 Au 11.685880 10.383985 4.669162 22 S 12.558455 11.475015 2.667346 23 Au 12.505564 6.453633 8.643909 24 S 11.705928 16.175867 4.471720 25 S 11.162416 15.856574 9.979149 26 Au 10.383815 6.871503 6.915720 27 S 14.223279 5.884292 10.216130 28 Au 12.718203 6.176499 5.784289 29 S 14.700994 5.171107 4.868070 30 S 16.456607 9.917449 9.339475 31 Au 8.226480 5.717943 8.084430 32 S 6.546138 4.071375 8.678122 33 S 6.718217 4.721032 3.771230 34 S 7.071449 15.493092 4.141946 35 Au 9.252533 8.318281 9.168563 36 S 9.071591 7.069886 11.239773 37 Au 9.767124 8.308934 4.527881 38 S 10.470058 7.062954 2.546997 39 Au 7.202202 13.406653 8.235576 40 Au 5.457965 9.458037 5.455853 41 S 3.700537 8.275759 4.305878 42 S 6.579286 15.637451 8.953076 43 Au 5.446414 6.049898 9.315285 44 Au 5.230365 6.525483 4.003338 45 Au 8.863895 15.701064 9.513112 46 Au 9.387821 15.814760 4.342624 47 Au 15.321205 7.930448 9.865513 48 Au 15.484899 7.371445 4.590813 49 Au 10.738719 5.084164 3.802666 50 S 10.970813 2.961405 4.806921 51 Au 10.836126 3.260297 7.128931 52 Au 10.174761 5.210031 10.286497 53 S 10.760976 3.074074 9.465774 54 Au 13.967759 12.848909 3.969826 55 S 15.756166 13.999683 4.993717 56 Au 15.379350 13.947017 7.307922 57 Au 13.639214 12.703977 10.395544 58 S 15.401401 14.074714 9.648960 59 Au 5.612419 11.799466 3.634780 60 S 3.550021 12.480630 4.560262 61 Au 3.799128 12.414542 6.894801 62 Au 5.629669 11.837339 10.181782 63 S 3.593366 12.535310 9.227345 64 Au 9.994971 9.866096 6.935101 65 C 3.417792 8.986104 2.635208 66 C 7.409186 4.908592 2.079055 67 C 5.123241 8.432030 11.567094 68 C 6.992606 3.245315 10.257856 69 C 2.338594 11.272684 9.666742 70 C 3.410594 14.271136 4.175038 71 C 7.351192 9.454413 1.955798 72 C 8.227623 12.856664 12.089787 73 C 5.656209 15.562829 10.539711 74 C 11.342772 15.255063 11.704938 75 C 12.256247 15.990726 2.726786 76 C 6.873403 15.034449 2.371468 77 C 11.165474 12.491568 2.049813 78 C 15.525994 15.774859 4.589088 79 C 14.932082 15.807045 10.024039 80 C 13.191267 10.136765 12.420112 81 C 16.827841 10.753816 10.931530 82 C 13.526642 5.972940 11.911629 83 C 14.375994 4.515766 3.184200 84 C 16.039689 10.023837 2.677115 85 C 12.159093 7.674235 2.168856 86 C 9.436447 2.052709 4.369676 87 C 12.474980 2.674032 9.976298 88 C 10.274388 7.943052 12.307511 89 H 2.796301 8.278309 2.071802 90 H 4.358456 9.166269 2.106637 91 H 2.882095 9.933161 2.773520 92 H 6.640667 4.582364 1.366699 93 H 8.291948 4.259812 2.007291 94 H 7.702744 5.943551 1.874423 95 H 6.215727 8.377179 11.511146 96 H 4.747424 7.714442 12.308155 97 H 4.816790 9.451353 11.836784 98 H 7.733809 2.471176 10.025071 99 H 6.083019 2.785400 10.665343 100 H 7.416305 3.951342 10.979397 101 H 2.218065 11.292652 10.757322 102 H 2.641039 10.272302 9.339230 103 H 1.396665 11.563857 9.184866 104 H 2.485642 14.636274 4.639047 105 H 3.340187 14.373036 3.084574 106 H 4.271171 14.832140 4.556289 107 H 7.010134 8.816864 2.780274 108 H 8.318602 9.090407 1.587120 109 H 6.616860 9.456517 1.140365 110 H 8.333250 13.658574 11.346596 111 H 9.210673 12.625588 12.521318 112 H 7.533385 13.158467 12.884577 113 H 6.081172 14.822435 11.224587 114 H 4.623270 15.283604 10.298399 115 H 5.681361 16.560594 10.995596 116 H 10.886638 15.999608 12.369938 117 H 12.416141 15.169082 11.915358 118 H 10.870374 14.278850 11.846349 119 H 12.088924 16.950897 2.222788 120 H 11.702843 15.199316 2.216401 121 H 13.325081 15.745780 2.725287 122 H 5.864137 14.624719 2.240290 123 H 7.609144 14.285165 2.061476 124 H 6.988115 15.948893 1.775343 125 H 11.556947 13.163199 1.275598 126 H 10.693182 13.062073 2.857921 127 H 10.426570 11.809981 1.610706 128 H 15.616551 15.885088 3.501041 129 H 16.332473 16.332544 5.081756 130 H 14.552710 16.143370 4.933059 131 H 13.974464 16.075860 9.565122 132 H 15.732072 16.453631 9.641860 133 H 14.871905 15.906671 11.115222 134 H 12.542745 9.490006 13.024395 135 H 13.816058 10.742069 13.088804 136 H 13.820071 9.524879 11.758784 137 H 17.145754 11.775933 10.692520 138 H 17.645317 10.208279 11.419832 139 H 15.953869 10.791478 11.589218 140 H 12.789525 5.166013 12.016379 141 H 13.041301 6.934464 12.094861 142 H 14.350498 5.826369 12.622225 143 H 13.846087 3.563020 3.307304 144 H 15.343635 4.348660 2.694727 145 H 13.765106 5.201348 2.589222 146 H 16.231492 11.100198 2.587835 147 H 15.009973 9.807478 2.373936 148 H 16.745697 9.462659 2.051364 149 H 12.787607 7.704147 3.067327 150 H 12.060992 8.687046 1.759045 151 H 12.598567 7.007117 1.415933 152 H 8.541080 2.605925 4.672033 153 H 9.471252 1.081527 4.879382 154 H 9.438787 1.899010 3.283117 155 H 13.185710 3.434231 9.636129 156 H 12.725099 1.698992 9.539474 157 H 12.488511 2.603363 11.071288 158 H 11.211859 8.100911 11.768469 159 H 10.443558 7.344654 13.212434 160 H 9.831397 8.914141 12.565130 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.936E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.103208 Norm of Displacement of Cartesian Coordinates: 0.083048 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 264 -18979.0205520 -0.0000128 0.000247 0.014143 Step 264 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.128285E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.246804E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.141433E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610222Ha -20.4278119Ha 1.49E-02 116.2m 1 Ef -18978.602988Ha -20.4205775Ha 1.16E-02 116.2m 2 Ef -18978.611065Ha -20.4286547Ha 2.56E-03 116.2m 3 Ef -18978.610334Ha -20.4279237Ha 1.24E-03 116.3m 4 Ef -18978.610226Ha -20.4278162Ha 8.59E-04 116.3m 5 Ef -18978.610186Ha -20.4277758Ha 6.00E-04 116.3m 6 Ef -18978.610177Ha -20.4277668Ha 9.12E-05 116.3m 7 Ef -18978.610197Ha -20.4277867Ha 3.93E-05 116.3m 8 Ef -18978.610201Ha -20.4277910Ha 1.86E-05 116.4m 9 Ef -18978.610202Ha -20.4277923Ha 1.08E-05 116.4m 10 Ef -18978.610203Ha -20.4277931Ha 6.53E-06 116.4m 11 Ef -18978.610204Ha -20.4277942Ha 2.43E-06 116.4m 12 Ef -18978.610205Ha -20.4277947Ha 1.02E-06 116.4m 13 Ef -18978.610205Ha -20.4277949Ha 6.33E-07 116.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11958Ha -3.254eV 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 16.619013 21.024377 17.381708 -0.000018 0.000122 0.000123 df S 14.401100 21.362648 21.393321 0.000134 0.000085 -0.000211 df Au 16.808437 20.793706 8.624613 0.000262 0.000102 0.000133 df S 14.338426 21.146858 4.736055 -0.000066 0.000058 0.000095 df Au 18.227585 24.082182 13.021498 -0.001625 -0.000506 -0.000479 df Au 21.950556 26.502081 16.049835 0.000684 0.002790 0.000295 df Au 13.890373 25.436882 10.204563 -0.000347 0.002231 0.000044 df Au 14.449937 15.481752 12.651530 -0.000075 -0.000205 -0.000029 df Au 10.510131 17.479931 15.664918 -0.004321 -0.003293 -0.000178 df Au 15.557958 11.036576 9.965013 -0.004241 -0.003242 -0.000145 df Au 23.382113 22.318407 13.290277 0.000433 -0.000089 -0.000300 df Au 26.878014 19.820029 16.139487 -0.006095 0.001086 -0.000856 df Au 22.306483 26.579690 10.654996 -0.000786 -0.002585 0.000308 df Au 27.467371 19.681638 10.833392 0.005642 -0.001212 0.000753 df Au 13.498274 20.859602 12.913483 0.000926 0.001446 -0.001090 df S 8.217963 15.163617 18.809335 0.000064 0.000059 0.000452 df S 30.891177 18.046206 8.356871 0.000023 -0.000029 0.000138 df Au 23.834133 16.511804 13.152608 0.000378 0.001398 -0.001135 df Au 21.644588 19.235808 17.644687 -0.000038 0.000197 0.000129 df S 22.874439 21.277419 21.634670 -0.000086 -0.000095 -0.000098 df Au 22.080570 19.628593 8.824400 -0.000054 -0.000132 0.000306 df S 23.726302 21.689746 5.040784 -0.000098 0.000191 -0.000256 df Au 23.638456 12.199760 16.333051 0.004351 -0.001541 0.001069 df S 22.117468 30.569413 8.448968 0.000063 -0.000030 -0.000115 df S 21.091623 29.965714 18.863849 -0.000111 0.000418 0.000182 df Au 19.623533 12.990131 13.072291 -0.001141 -0.000410 -0.000477 df S 26.880017 11.120136 19.307876 0.000223 -0.000412 -0.000133 df Au 24.035377 11.673546 10.931482 -0.004428 0.001918 -0.000456 df S 27.781000 9.766903 9.202839 -0.000131 0.000016 -0.000053 df S 31.099975 18.739758 17.644067 0.000102 -0.000160 0.000044 df Au 15.545370 10.808632 15.278139 0.004320 0.003150 0.000362 df S 12.372781 7.692138 16.401526 0.000182 0.000127 0.000228 df S 12.699975 8.921301 7.127522 0.000030 0.000165 -0.000026 df S 13.361027 29.273455 7.822379 -0.000112 0.000065 0.000101 df Au 17.482940 15.724543 17.327613 -0.000149 0.000304 0.000413 df S 17.149915 13.362155 21.239039 0.000151 -0.000249 -0.000221 df Au 18.460046 15.701924 8.557463 0.000006 0.000188 -0.000352 df S 19.789476 13.351107 4.812451 -0.000226 0.000029 0.000094 df Au 13.608582 25.338629 15.562185 0.000266 -0.002217 0.000088 df Au 10.311836 17.875376 10.311716 0.003949 0.002874 0.000168 df S 6.994085 15.636994 8.139786 0.000089 -0.000073 0.000129 df S 12.431164 29.551136 16.925074 -0.000017 0.000273 0.000086 df Au 10.294558 11.430736 17.606027 -0.000090 -0.000146 -0.000439 df Au 9.887509 12.331027 7.565872 0.000033 0.000041 -0.000029 df Au 16.747376 29.669419 17.986093 0.000286 -0.000468 -0.000448 df Au 17.737501 29.885092 8.201758 0.000123 -0.000362 -0.000140 df Au 28.954770 14.986606 18.644253 -0.000033 0.000236 -0.000020 df Au 29.258484 13.926693 8.674366 0.000105 -0.000052 -0.000116 df Au 20.295900 9.610104 7.185006 0.000277 -0.000063 0.000006 df S 20.733609 5.598213 9.081726 -0.000080 0.000002 0.000154 df Au 20.479276 6.163359 13.470199 0.000025 0.000009 0.000035 df Au 19.232254 9.847163 19.435006 0.000013 0.000040 0.000079 df S 20.336690 5.808703 17.885965 -0.000164 -0.000006 -0.000177 df Au 26.393236 24.282976 7.499837 0.000003 -0.000042 0.000055 df S 29.773435 26.454614 9.435518 -0.000036 -0.000015 0.000052 df Au 29.062185 26.356541 13.809046 -0.000026 -0.000033 -0.000110 df Au 25.773689 24.008712 19.642490 0.000019 -0.000072 -0.000038 df S 29.103762 26.599205 18.232534 0.000049 0.000205 0.000093 df Au 10.601798 22.297166 6.865864 -0.000084 -0.000147 -0.000124 df S 6.705146 23.584001 8.618320 0.000096 -0.000016 0.000289 df Au 7.178499 23.460145 13.029271 0.000047 0.000082 0.000085 df Au 10.634189 22.369629 19.242699 -0.000430 -0.000231 0.000201 df S 6.788642 23.687277 17.436881 0.000111 -0.000055 -0.000272 df Au 18.886737 18.647545 13.106252 0.001474 -0.001911 0.002094 df C 6.454486 16.980454 4.983754 0.000031 0.000222 -0.000268 df C 14.006323 9.276375 3.930816 -0.000016 -0.000111 0.000040 df C 9.684646 15.933985 21.860784 -0.000131 0.000006 -0.000221 df C 13.218824 6.131857 19.386153 -0.000106 0.000274 -0.000207 df C 4.419790 21.298265 18.264627 0.000247 0.000245 -0.000106 df C 6.442340 26.967075 7.887250 -0.000139 0.000219 0.000033 df C 13.887733 17.864097 3.696659 -0.000003 -0.000127 -0.000108 df C 15.544327 24.291689 22.849712 -0.000184 -0.000021 0.000132 df C 10.685194 29.406754 19.922278 -0.000175 -0.000004 0.000143 df C 21.437727 28.821934 22.122010 0.000174 0.000006 -0.000043 df C 23.165482 30.221895 5.154534 -0.000141 -0.000002 0.000079 df C 12.988721 28.405372 4.476958 0.000027 0.000017 -0.000000 df C 21.093542 23.610345 3.874815 0.000178 -0.000198 -0.000027 df C 29.343512 29.810307 8.671352 0.000077 -0.000081 -0.000114 df C 28.215672 29.871894 18.943618 -0.000073 -0.000129 -0.000054 df C 24.929081 19.161639 23.470782 0.000069 0.000031 0.000121 df C 31.802948 20.323539 20.650636 -0.000034 0.000016 -0.000007 df C 25.560526 11.286355 22.510475 0.000156 0.000112 -0.000091 df C 27.166454 8.524708 6.022478 0.000027 0.000011 0.000162 df C 30.298283 18.937312 5.054097 -0.000018 0.000034 -0.000141 df C 22.981676 14.506670 4.098190 0.000027 0.000071 -0.000020 df C 17.834021 3.880768 8.255214 -0.000117 -0.000060 -0.000047 df C 23.576798 5.054513 18.849173 0.000300 0.000116 0.000045 df C 19.424913 15.013261 23.253855 -0.000103 0.000079 -0.000137 df H 5.279618 15.642417 3.920209 -0.000012 -0.000008 0.000001 df H 8.230717 17.322524 3.983045 -0.000012 -0.000036 0.000023 df H 5.441148 18.769134 5.247449 -0.000047 -0.000036 0.000014 df H 12.554839 8.659644 2.583779 0.000010 -0.000009 0.000025 df H 15.674994 8.051021 3.795059 0.000012 0.000042 0.000012 df H 14.560339 11.232383 3.543999 -0.000026 -0.000000 -0.000017 df H 11.749184 15.831974 21.754743 0.000017 -0.000019 0.000022 df H 8.975598 14.577867 23.261706 0.000052 -0.000023 0.000013 df H 9.103883 17.859780 22.370265 -0.000020 -0.000016 0.000025 df H 14.619677 4.669328 18.945619 0.000007 -0.000055 0.000020 df H 11.500739 5.261954 20.157087 0.000011 -0.000081 0.000015 df H 14.019530 7.466339 20.749382 0.000011 -0.000034 0.000009 df H 4.191831 21.333417 20.325644 -0.000040 0.000005 0.000013 df H 4.993151 19.408845 17.644124 -0.000028 -0.000019 0.000004 df H 2.638893 21.847664 17.355234 -0.000037 -0.000004 0.000004 df H 4.695517 27.659275 8.764542 0.000033 -0.000040 -0.000023 df H 6.307575 27.156944 5.826382 0.000038 -0.000015 -0.000016 df H 8.069982 28.027098 8.604591 0.000054 -0.000014 -0.000065 df H 13.241928 16.661217 5.255717 -0.000023 0.000010 0.000008 df H 15.716014 17.174270 3.002163 0.000009 0.000012 0.000033 df H 12.500690 17.866552 2.155139 -0.000011 0.000009 0.000027 df H 15.750593 25.807480 21.446616 0.000104 -0.000054 -0.000016 df H 17.399895 23.852926 23.669397 0.000037 0.000014 -0.000053 df H 14.230825 24.863607 24.349577 0.000017 0.000060 -0.000088 df H 11.487491 28.005627 21.214897 0.000037 -0.000006 -0.000010 df H 8.733346 28.879997 19.464648 0.000057 0.000034 -0.000046 df H 10.732361 31.291340 20.785716 0.000019 -0.000012 -0.000026 df H 20.576973 30.225647 23.383187 -0.000056 -0.000039 0.000018 df H 23.466700 28.659130 22.516860 -0.000014 -0.000002 -0.000003 df H 20.546712 26.975890 22.386561 -0.000045 0.000010 0.000025 df H 22.844143 32.034442 4.199949 0.000060 0.000014 0.000008 df H 22.128985 28.721065 4.188283 0.000018 0.000003 0.000013 df H 25.187450 29.769088 5.156314 0.000031 -0.000011 0.000008 df H 11.082597 27.628112 4.228926 0.000005 0.000006 0.000008 df H 14.381056 26.991230 3.891390 -0.000008 -0.000013 0.000002 df H 13.202778 30.133544 3.350107 0.000005 0.000005 -0.000005 df H 21.831840 24.879729 2.411148 0.000012 0.000087 0.000088 df H 20.200763 24.688123 5.402008 -0.000036 0.000012 0.000006 df H 19.697679 22.321533 3.045531 -0.000026 0.000006 0.000008 df H 29.515471 30.018461 6.615308 -0.000032 0.000015 0.000022 df H 30.869136 30.861387 9.602774 -0.000059 0.000047 0.000080 df H 27.505212 30.509237 9.321281 -0.000015 0.000020 0.000045 df H 26.405360 30.379455 18.077533 0.000007 -0.000002 0.000023 df H 29.726172 31.095775 18.222307 -0.000002 0.000009 0.000039 df H 28.102298 30.057954 21.005872 0.000041 0.000009 0.000024 df H 23.704764 17.939384 24.614275 -0.000013 -0.000039 -0.000005 df H 26.109406 20.307165 24.733219 -0.000017 0.000001 -0.000034 df H 26.116874 18.004702 22.221255 -0.000043 -0.000019 -0.000016 df H 32.400461 22.255704 20.197158 -0.000005 0.000013 0.000015 df H 33.349884 19.295259 21.572829 0.000038 0.000009 0.000002 df H 30.152545 20.393561 21.895108 -0.000004 -0.000031 0.000017 df H 24.164785 9.763524 22.705285 -0.000036 -0.000013 0.000018 df H 24.643924 13.103678 22.856814 -0.000083 -0.000064 -0.000022 df H 27.115191 11.006133 23.855031 -0.000010 -0.000045 0.000008 df H 26.163843 6.725289 6.257354 -0.000005 -0.000008 -0.000005 df H 28.994944 8.207136 5.097964 -0.000006 0.000012 -0.000018 df H 26.013014 9.819666 4.896296 -0.000001 -0.000013 -0.000016 df H 30.660092 20.971268 4.883457 0.000000 -0.000007 0.000014 df H 28.351396 18.528154 4.484692 0.000009 -0.000002 0.000030 df H 31.630639 17.875896 3.870505 0.000014 0.000002 0.000007 df H 24.169090 14.562858 5.796289 0.000013 -0.000046 -0.000015 df H 22.795709 16.420650 3.324011 0.000002 -0.000018 0.000007 df H 23.811745 13.246034 2.675212 0.000012 -0.000041 0.000023 df H 16.141902 4.926577 8.825316 0.000009 0.000002 0.000041 df H 17.899621 2.045985 9.219373 -0.000004 0.000015 0.000020 df H 17.839660 3.588901 6.202107 0.000014 -0.000000 0.000024 df H 24.918693 6.491606 18.205189 -0.000047 -0.000016 -0.000011 df H 24.050172 3.212092 18.023745 -0.000010 -0.000006 0.000015 df H 23.603590 4.921201 20.918410 0.000013 -0.000026 0.000001 df H 21.195544 15.312058 22.233611 0.000037 -0.000021 0.000018 df H 19.746405 13.883014 24.964077 0.000063 -0.000022 0.000014 df H 18.587656 16.848284 23.740777 -0.000004 -0.000030 0.000023 df binding energy -20.8381594Ha -567.03541eV -13076.404kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3660986Ha Electrostatic = 5.2826875Ha Exchange-correlation = 7.3496940Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103646Ha ===================== Total DFT-D energy = -18979.0205695Ha Total Energy Binding E Time Iter Ef -18979.020569Ha -20.8381594Ha 116.6m 15 Df binding energy extrapolated to T=0K -20.8381594 Ha -567.03541 eV Evaluating last optimization step: Predicted energy change = -0.936E-05 Ha Actual energy change = -0.175E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.794403 11.125621 9.198004 2 S 7.620734 11.304626 11.320858 3 Au 8.894642 11.003555 4.563949 4 S 7.587568 11.190436 2.506212 5 Au 9.645623 12.743742 6.890680 6 Au 11.615734 14.024297 8.493207 7 Au 7.350469 13.460618 5.400022 8 Au 7.646577 8.192591 6.694901 9 Au 5.561722 9.249981 8.289518 10 Au 8.232917 5.840305 5.273258 11 Au 12.373282 11.810392 7.032911 12 Au 14.223233 10.488308 8.540649 13 Au 11.804083 14.065366 5.638381 14 Au 14.535107 10.415075 5.732784 15 Au 7.142979 11.038426 6.833521 16 S 4.348758 8.024241 9.953471 17 S 16.346907 9.549641 4.422266 18 Au 12.612480 8.737670 6.960061 19 Au 11.453823 10.179151 9.337166 20 S 12.104632 11.259525 11.448574 21 Au 11.684534 10.387004 4.669671 22 S 12.555418 11.477719 2.667468 23 Au 12.508932 6.455835 8.643078 24 S 11.704060 16.176637 4.471001 25 S 11.161206 15.857173 9.982319 26 Au 10.384326 6.874081 6.917558 27 S 14.224292 5.884523 10.217288 28 Au 12.718974 6.177374 5.784691 29 S 14.701072 5.168422 4.869933 30 S 16.457398 9.916653 9.336838 31 Au 8.226256 5.719682 8.084843 32 S 6.547394 4.070504 8.679314 33 S 6.720537 4.720949 3.771722 34 S 7.070351 15.490845 4.139425 35 Au 9.251574 8.321070 9.169378 36 S 9.075344 7.070948 11.239215 37 Au 9.768636 8.309100 4.528415 38 S 10.472140 7.065102 2.546639 39 Au 7.201351 13.408625 8.235154 40 Au 5.456788 9.459242 5.456725 41 S 3.701110 8.274741 4.307389 42 S 6.578289 15.637788 8.956363 43 Au 5.447646 6.048885 9.316708 44 Au 5.232244 6.525298 4.003687 45 Au 8.862330 15.700380 9.517830 46 Au 9.386282 15.814509 4.340183 47 Au 15.322204 7.930570 9.866114 48 Au 15.482923 7.369688 4.590277 49 Au 10.740128 5.085448 3.802141 50 S 10.971753 2.962447 4.805843 51 Au 10.837166 3.261509 7.128122 52 Au 10.177270 5.210894 10.284562 53 S 10.761713 3.073833 9.464845 54 Au 13.966699 12.849998 3.968743 55 S 15.755423 13.999179 4.993061 56 Au 15.379046 13.947281 7.307432 57 Au 13.638849 12.704863 10.394358 58 S 15.401048 14.075693 9.648242 59 Au 5.610230 11.799152 3.633259 60 S 3.548211 12.480116 4.560618 61 Au 3.798698 12.414574 6.894793 62 Au 5.627371 11.837498 10.182798 63 S 3.592395 12.534767 9.227200 64 Au 9.994431 9.867856 6.935530 65 C 3.415567 8.985669 2.637289 66 C 7.411827 4.908846 2.080098 67 C 5.124894 8.431902 11.568229 68 C 6.995101 3.244839 10.258710 69 C 2.338852 11.270556 9.665224 70 C 3.409139 14.270362 4.173753 71 C 7.349072 9.453273 1.956187 72 C 8.225703 12.854608 12.091547 73 C 5.654361 15.561384 10.542415 74 C 11.344356 15.251911 11.706464 75 C 12.258645 15.992738 2.727662 76 C 6.873335 15.031476 2.369104 77 C 11.162221 12.494057 2.050464 78 C 15.527918 15.774935 4.588682 79 C 14.931091 15.807525 10.024531 80 C 13.191901 10.139903 12.420203 81 C 16.829395 10.754754 10.927846 82 C 13.526048 5.972482 11.912030 83 C 14.375869 4.511081 3.186958 84 C 16.033161 10.021194 2.674513 85 C 12.161379 7.676599 2.168669 86 C 9.437357 2.053614 4.368471 87 C 12.476304 2.674733 9.974553 88 C 10.279221 7.944676 12.305410 89 H 2.793853 8.277611 2.074485 90 H 4.355508 9.166685 2.107737 91 H 2.879331 9.932198 2.776831 92 H 6.643735 4.582486 1.367277 93 H 8.294849 4.260417 2.008259 94 H 7.704999 5.943921 1.875403 95 H 6.217401 8.377920 11.512114 96 H 4.749682 7.714275 12.309564 97 H 4.817567 9.450989 11.837834 98 H 7.736400 2.470902 10.025590 99 H 6.085929 2.784506 10.666671 100 H 7.418816 3.951017 10.980100 101 H 2.218221 11.289158 10.755867 102 H 2.642261 10.270719 9.336868 103 H 1.396442 11.561286 9.183994 104 H 2.484760 14.636658 4.637996 105 H 3.337825 14.370836 3.083189 106 H 4.270451 14.831301 4.553354 107 H 7.007327 8.816736 2.781206 108 H 8.316557 9.088232 1.588676 109 H 6.615080 9.454572 1.140450 110 H 8.334855 13.656730 11.349061 111 H 9.207628 12.622425 12.525306 112 H 7.530629 13.157254 12.885241 113 H 6.078918 14.819940 11.226440 114 H 4.621488 15.282636 10.300248 115 H 5.679321 16.558664 10.999327 116 H 10.888865 15.994723 12.373850 117 H 12.418043 15.165758 11.915409 118 H 10.872852 14.275026 11.846458 119 H 12.088600 16.951897 2.222517 120 H 11.710154 15.198533 2.216344 121 H 13.328625 15.753123 2.728604 122 H 5.864658 14.620167 2.237851 123 H 7.610127 14.283144 2.059235 124 H 6.986609 15.945985 1.772800 125 H 11.552912 13.165786 1.275924 126 H 10.689783 13.064392 2.858619 127 H 10.423563 11.812047 1.611626 128 H 15.618914 15.885086 3.500670 129 H 16.335243 16.331143 5.081569 130 H 14.555131 16.144793 4.932609 131 H 13.973115 16.076115 9.566219 132 H 15.730413 16.455176 9.642830 133 H 14.871096 15.905984 11.115829 134 H 12.544021 9.493113 13.025313 135 H 13.816503 10.746089 13.088256 136 H 13.820455 9.527678 11.758982 137 H 17.145586 11.777211 10.687876 138 H 17.647998 10.210611 11.415850 139 H 15.956039 10.791808 11.586392 140 H 12.787454 5.166635 12.015120 141 H 13.041003 6.934168 12.095305 142 H 14.348741 5.824195 12.623539 143 H 13.845310 3.558870 3.311249 144 H 15.343464 4.343029 2.697727 145 H 13.765494 5.196343 2.591008 146 H 16.224622 11.097517 2.584214 147 H 15.002913 9.804677 2.373197 148 H 16.738213 9.459517 2.048183 149 H 12.789732 7.706333 3.067264 150 H 12.062970 8.689434 1.758991 151 H 12.600633 7.009499 1.415661 152 H 8.541927 2.607032 4.670156 153 H 9.472071 1.082689 4.878682 154 H 9.440342 1.899165 3.282014 155 H 13.186404 3.435210 9.633771 156 H 12.726803 1.699766 9.537755 157 H 12.490482 2.604187 11.069546 158 H 11.216199 8.102792 11.765520 159 H 10.449348 7.346575 13.210421 160 H 9.836164 8.915728 12.563078 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.899E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.062332 Norm of Displacement of Cartesian Coordinates: 0.066082 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 265 -18979.0205695 -0.0000175 0.000273 0.016430 Step 265 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.174649E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.273316E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.164297E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610302Ha -20.4278924Ha 1.49E-02 116.6m 1 Ef -18978.603059Ha -20.4206489Ha 1.16E-02 116.7m 2 Ef -18978.611135Ha -20.4287247Ha 2.56E-03 116.7m 3 Ef -18978.610402Ha -20.4279924Ha 1.24E-03 116.7m 4 Ef -18978.610296Ha -20.4278859Ha 8.61E-04 116.7m 5 Ef -18978.610255Ha -20.4278453Ha 6.02E-04 116.7m 6 Ef -18978.610246Ha -20.4278361Ha 9.13E-05 116.8m 7 Ef -18978.610266Ha -20.4278560Ha 3.96E-05 116.8m 8 Ef -18978.610271Ha -20.4278606Ha 1.90E-05 116.8m 9 Ef -18978.610272Ha -20.4278620Ha 1.09E-05 116.8m 10 Ef -18978.610273Ha -20.4278627Ha 6.54E-06 116.8m 11 Ef -18978.610274Ha -20.4278636Ha 2.52E-06 116.9m 12 Ef -18978.610274Ha -20.4278641Ha 1.10E-06 116.9m 13 Ef -18978.610274Ha -20.4278642Ha 6.77E-07 116.9m 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: -0.11956Ha -3.253eV 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 16.617580 21.025794 17.382721 -0.000030 0.000113 0.000131 df S 14.399263 21.363073 21.393936 0.000151 0.000138 -0.000169 df Au 16.806051 20.791607 8.623231 0.000233 0.000077 0.000056 df S 14.336154 21.149603 4.735029 -0.000047 0.000052 0.000009 df Au 18.225904 24.083146 13.021528 -0.001608 -0.000502 -0.000479 df Au 21.949193 26.504863 16.049001 0.000712 0.002785 0.000286 df Au 13.888996 25.434418 10.202385 -0.000340 0.002237 -0.000050 df Au 14.450922 15.482609 12.652281 -0.000038 -0.000164 0.000020 df Au 10.510244 17.477461 15.666039 -0.004341 -0.003334 -0.000162 df Au 15.558447 11.036419 9.964998 -0.004210 -0.003232 -0.000125 df Au 23.380032 22.318436 13.294059 0.000412 -0.000117 -0.000185 df Au 26.878574 19.820993 16.139913 -0.006120 0.001129 -0.000858 df Au 22.306774 26.577292 10.653550 -0.000763 -0.002624 0.000244 df Au 27.465812 19.682589 10.833476 0.005626 -0.001203 0.000747 df Au 13.497294 20.859178 12.915129 0.000898 0.001311 -0.001084 df S 8.220893 15.163766 18.813447 0.000109 0.000061 0.000405 df S 30.889600 18.045011 8.357756 0.000025 -0.000088 0.000123 df Au 23.834258 16.513056 13.153251 0.000445 0.001394 -0.001139 df Au 21.644327 19.237908 17.645628 -0.000019 0.000223 0.000107 df S 22.873308 21.279122 21.636179 -0.000062 -0.000056 -0.000093 df Au 22.079119 19.631060 8.825591 0.000001 -0.000083 0.000249 df S 23.723967 21.690336 5.041977 -0.000113 0.000178 -0.000133 df Au 23.640864 12.199560 16.331125 0.004387 -0.001542 0.001060 df S 22.115252 30.567749 8.448411 0.000017 -0.000018 -0.000172 df S 21.089721 29.969034 18.862405 -0.000062 0.000455 0.000158 df Au 19.623896 12.991841 13.072683 -0.001205 -0.000320 -0.000510 df S 26.882858 11.120386 19.305326 0.000276 -0.000282 -0.000166 df Au 24.036883 11.676191 10.929698 -0.004396 0.001902 -0.000467 df S 27.780784 9.764700 9.200210 -0.000102 -0.000058 -0.000059 df S 31.101759 18.738788 17.640597 0.000123 -0.000207 0.000034 df Au 15.544206 10.809535 15.276980 0.004339 0.003201 0.000284 df S 12.371377 7.691020 16.402006 0.000116 0.000049 0.000281 df S 12.702281 8.917795 7.127170 0.000057 0.000077 -0.000090 df S 13.359844 29.269786 7.818671 -0.000070 0.000034 0.000105 df Au 17.483971 15.726067 17.328964 -0.000116 0.000308 0.000431 df S 17.147496 13.365526 21.240452 0.000081 -0.000224 -0.000234 df Au 18.461270 15.700913 8.558205 0.000024 0.000099 -0.000313 df S 19.788835 13.354511 4.809842 -0.000211 0.000074 0.000066 df Au 13.607423 25.341550 15.561795 0.000275 -0.002075 0.000136 df Au 10.310785 17.875589 10.313252 0.003909 0.002892 0.000153 df S 6.995586 15.634311 8.141766 0.000057 0.000042 0.000080 df S 12.428571 29.552113 16.928541 0.000018 0.000244 0.000096 df Au 10.295352 11.430560 17.608339 -0.000130 -0.000097 -0.000462 df Au 9.889336 12.327667 7.566925 0.000067 0.000000 -0.000039 df Au 16.744423 29.670831 17.988376 0.000178 -0.000500 -0.000390 df Au 17.735618 29.883821 8.197183 0.000036 -0.000324 -0.000123 df Au 28.957041 14.985994 18.641718 -0.000058 0.000181 -0.000007 df Au 29.258032 13.925544 8.674000 0.000144 0.000022 -0.000124 df Au 20.297181 9.613929 7.183977 0.000262 -0.000120 0.000071 df S 20.738428 5.603387 9.082366 -0.000050 0.000001 0.000064 df Au 20.478037 6.168966 13.471323 0.000024 0.000051 0.000089 df Au 19.227871 9.849157 19.435642 0.000005 0.000026 0.000034 df S 20.330751 5.809923 17.886999 -0.000179 -0.000070 -0.000124 df Au 26.393240 24.282091 7.498703 0.000037 -0.000112 0.000037 df S 29.773307 26.451974 9.435339 -0.000122 -0.000040 0.000009 df Au 29.062921 26.354801 13.809372 0.000019 -0.000062 -0.000038 df Au 25.772237 24.008317 19.641952 0.000010 -0.000129 -0.000042 df S 29.102537 26.598196 18.232330 -0.000016 0.000165 0.000066 df Au 10.598430 22.295770 6.866350 -0.000081 -0.000125 -0.000124 df S 6.700115 23.578547 8.619699 0.000012 -0.000020 0.000287 df Au 7.174096 23.458426 13.030939 0.000029 0.000092 0.000050 df Au 10.632149 22.372557 19.244850 -0.000544 -0.000196 0.000214 df S 6.786498 23.687151 17.439338 0.000204 -0.000031 -0.000195 df Au 18.885481 18.648787 13.107476 0.001414 -0.001912 0.002178 df C 6.452991 16.977788 4.986733 -0.000011 0.000179 -0.000216 df C 14.008473 9.276769 3.931299 -0.000022 -0.000086 0.000180 df C 9.689434 15.935056 21.864032 -0.000051 -0.000013 -0.000166 df C 13.218066 6.128215 19.385329 -0.000044 0.000177 -0.000164 df C 4.420534 21.295402 18.269173 0.000219 0.000179 -0.000144 df C 6.437645 26.960566 7.884653 -0.000059 0.000151 0.000058 df C 13.886603 17.867346 3.695224 0.000010 0.000000 -0.000063 df C 15.545051 24.289298 22.852227 -0.000320 -0.000134 0.000005 df C 10.685245 29.405955 19.926987 -0.000073 0.000038 0.000113 df C 21.436446 28.825668 22.120637 0.000045 0.000057 -0.000065 df C 23.172072 30.223017 5.156923 -0.000025 -0.000051 0.000132 df C 12.988526 28.401280 4.473404 0.000076 0.000025 0.000031 df C 21.091598 23.610877 3.874357 0.000151 -0.000123 0.000001 df C 29.349173 29.808582 8.670578 0.000060 0.000046 -0.000059 df C 28.214305 29.870871 18.943983 0.000001 -0.000092 -0.000030 df C 24.929212 19.163935 23.471448 0.000116 0.000087 0.000047 df C 31.805679 20.322439 20.646991 -0.000010 -0.000004 -0.000016 df C 25.563105 11.285624 22.507963 0.000270 0.000069 -0.000038 df C 27.164812 8.525935 6.018580 0.000023 -0.000047 0.000142 df C 30.297511 18.936634 5.055050 0.000034 0.000026 -0.000129 df C 22.979652 14.512045 4.091497 0.000118 0.000066 -0.000060 df C 17.841926 3.881578 8.254024 -0.000136 -0.000030 -0.000028 df C 23.570341 5.056469 18.851851 0.000213 0.000099 0.000042 df C 19.422856 15.016076 23.255996 -0.000053 0.000088 -0.000079 df H 5.276469 15.640360 3.924349 -0.000011 0.000005 0.000009 df H 8.228335 17.319429 3.984162 -0.000006 -0.000023 0.000026 df H 5.440963 18.767004 5.251521 -0.000022 -0.000031 0.000012 df H 12.557682 8.660808 2.582958 0.000006 -0.000009 -0.000013 df H 15.677726 8.052333 3.793855 0.000008 0.000031 -0.000006 df H 14.561415 11.233456 3.546174 -0.000034 0.000007 -0.000034 df H 11.753869 15.833412 21.756941 0.000005 0.000001 0.000011 df H 8.980461 14.579478 23.265478 0.000018 -0.000008 0.000008 df H 9.108287 17.860870 22.373024 -0.000036 -0.000016 0.000028 df H 14.617912 4.665398 18.943023 -0.000011 -0.000039 0.000008 df H 11.499407 5.259068 20.155755 0.000001 -0.000054 -0.000003 df H 14.019477 7.461670 20.749160 -0.000007 -0.000020 0.000009 df H 4.195110 21.330083 20.330514 -0.000043 0.000006 0.000021 df H 4.995384 19.406713 17.647884 -0.000009 -0.000025 0.000020 df H 2.638074 21.843673 17.362246 -0.000038 0.000014 0.000031 df H 4.691049 27.655018 8.760833 0.000014 -0.000007 -0.000037 df H 6.302568 27.147789 5.823512 0.000023 -0.000014 -0.000028 df H 8.065479 28.021302 8.600374 0.000037 -0.000020 -0.000070 df H 13.240310 16.664034 5.253792 -0.000019 -0.000005 0.000007 df H 15.715180 17.177043 3.001819 0.000012 -0.000013 0.000037 df H 12.500300 17.869171 2.153001 -0.000015 -0.000003 0.000022 df H 15.756720 25.805602 21.450342 0.000181 -0.000039 -0.000031 df H 17.398736 23.847629 23.674992 0.000055 0.000046 -0.000003 df H 14.231274 24.862717 24.351347 0.000046 0.000033 -0.000031 df H 11.488431 28.003624 21.217787 0.000019 -0.000030 -0.000020 df H 8.732658 28.879495 19.471598 0.000020 0.000022 -0.000016 df H 10.732961 31.290016 20.791599 -0.000006 -0.000001 -0.000029 df H 20.575312 30.229020 23.381903 -0.000026 -0.000026 0.000017 df H 23.465557 28.663841 22.515902 0.000011 -0.000025 0.000022 df H 20.547299 26.978656 22.385166 -0.000002 -0.000023 0.000017 df H 22.844673 32.033453 4.200191 0.000056 0.000026 -0.000002 df H 22.145414 28.716679 4.188731 0.000005 0.000008 0.000014 df H 25.196255 29.781014 5.163495 0.000003 0.000015 0.000002 df H 11.083181 27.621896 4.225213 -0.000008 -0.000002 0.000001 df H 14.382258 26.988603 3.887577 -0.000012 -0.000019 -0.000007 df H 13.200462 30.129786 3.346657 -0.000001 0.000013 -0.000005 df H 21.829547 24.878326 2.408809 -0.000011 0.000065 0.000050 df H 20.198487 24.689759 5.400498 -0.000037 -0.000009 0.000003 df H 19.696390 22.320793 3.046033 0.000009 -0.000000 -0.000007 df H 29.522562 30.015361 6.614496 -0.000012 0.000003 0.000019 df H 30.877103 30.856381 9.601731 -0.000039 0.000007 0.000040 df H 27.511918 30.510870 9.319633 -0.000018 0.000001 0.000024 df H 26.403734 30.378060 18.078082 -0.000013 -0.000005 0.000025 df H 29.724190 31.095628 18.223028 -0.000026 0.000021 0.000035 df H 28.100443 30.055826 21.006272 0.000021 -0.000011 0.000015 df H 23.705630 17.941504 24.615806 -0.000020 -0.000055 0.000023 df H 26.109597 20.309688 24.733681 -0.000033 0.000006 -0.000002 df H 26.116371 18.006666 22.221685 -0.000060 -0.000041 -0.000013 df H 32.400856 22.255396 20.193709 -0.000033 0.000025 0.000022 df H 33.353902 19.295154 21.568102 0.000023 0.000002 0.000002 df H 30.156070 20.390847 21.892568 0.000006 -0.000023 0.000013 df H 24.165932 9.763941 22.701576 -0.000073 0.000010 0.000012 df H 24.646710 13.103122 22.854450 -0.000122 -0.000070 -0.000042 df H 27.117193 11.004045 23.852740 -0.000025 -0.000047 -0.000012 df H 26.159629 6.727794 6.251786 -0.000007 0.000013 0.000005 df H 28.993019 8.207136 5.093969 -0.000007 0.000022 -0.000017 df H 26.013300 9.823760 4.893646 0.000000 0.000006 -0.000018 df H 30.658958 20.970701 4.884923 -0.000023 -0.000005 0.000016 df H 28.350628 18.527773 4.485206 -0.000007 0.000007 0.000024 df H 31.629937 17.875423 3.871417 0.000001 -0.000001 0.000013 df H 24.168936 14.569358 5.788241 -0.000008 -0.000028 -0.000003 df H 22.790910 16.425792 3.317388 -0.000017 -0.000016 -0.000005 df H 23.808065 13.251908 2.667222 -0.000026 -0.000022 0.000010 df H 16.147769 4.925487 8.821494 0.000008 0.000003 0.000033 df H 17.909152 2.047471 9.219470 0.000008 -0.000001 0.000014 df H 17.850135 3.587946 6.201154 0.000016 -0.000023 0.000022 df H 24.912433 6.493868 18.208596 -0.000018 -0.000002 -0.000021 df H 24.045449 3.214401 18.026621 0.000016 0.000004 0.000010 df H 23.596063 4.923295 20.921108 0.000013 -0.000013 -0.000001 df H 21.195105 15.311433 22.237479 0.000049 -0.000005 0.000005 df H 19.740175 13.887854 24.968313 0.000029 -0.000025 0.000014 df H 18.587431 16.853070 23.738841 -0.000002 -0.000016 0.000008 df binding energy -20.8381700Ha -567.03570eV -13076.410kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3604741Ha Electrostatic = 5.2773165Ha Exchange-correlation = 7.3493711Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4103058Ha ===================== Total DFT-D energy = -18979.0205801Ha Total Energy Binding E Time Iter Ef -18979.020580Ha -20.8381700Ha 117.0m 15 Df binding energy extrapolated to T=0K -20.8381700 Ha -567.03570 eV Evaluating last optimization step: Predicted energy change = -0.899E-05 Ha Actual energy change = -0.106E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.793645 11.126371 9.198540 2 S 7.619762 11.304852 11.321183 3 Au 8.893379 11.002444 4.563217 4 S 7.586366 11.191888 2.505669 5 Au 9.644733 12.744252 6.890696 6 Au 11.615013 14.025769 8.492765 7 Au 7.349740 13.459314 5.398869 8 Au 7.647099 8.193044 6.695299 9 Au 5.561782 9.248674 8.290111 10 Au 8.233176 5.840222 5.273250 11 Au 12.372180 11.810408 7.034913 12 Au 14.223529 10.488818 8.540874 13 Au 11.804237 14.064097 5.637616 14 Au 14.534282 10.415577 5.732829 15 Au 7.142460 11.038202 6.834392 16 S 4.350309 8.024319 9.955647 17 S 16.346072 9.549008 4.422734 18 Au 12.612546 8.738333 6.960401 19 Au 11.453684 10.180262 9.337664 20 S 12.104033 11.260427 11.449373 21 Au 11.683766 10.388309 4.670302 22 S 12.554183 11.478032 2.668099 23 Au 12.510207 6.455729 8.642059 24 S 11.702887 16.175756 4.470707 25 S 11.160200 15.858930 9.981555 26 Au 10.384519 6.874986 6.917766 27 S 14.225796 5.884655 10.215938 28 Au 12.719771 6.178774 5.783747 29 S 14.700958 5.167257 4.868542 30 S 16.458342 9.916140 9.335002 31 Au 8.225640 5.720160 8.084230 32 S 6.546651 4.069912 8.679568 33 S 6.721757 4.719094 3.771536 34 S 7.069725 15.488903 4.137463 35 Au 9.252119 8.321876 9.170093 36 S 9.074064 7.072732 11.239963 37 Au 9.769283 8.308565 4.528807 38 S 10.471801 7.066903 2.545259 39 Au 7.200738 13.410171 8.234947 40 Au 5.456232 9.459354 5.457538 41 S 3.701905 8.273321 4.308437 42 S 6.576917 15.638304 8.958198 43 Au 5.448066 6.048792 9.317932 44 Au 5.233211 6.523521 4.004244 45 Au 8.860767 15.701128 9.519038 46 Au 9.385285 15.813837 4.337762 47 Au 15.323406 7.930247 9.864772 48 Au 15.482684 7.369080 4.590083 49 Au 10.740805 5.087472 3.801597 50 S 10.974303 2.965185 4.806181 51 Au 10.836511 3.264476 7.128717 52 Au 10.174951 5.211949 10.284899 53 S 10.758570 3.074479 9.465392 54 Au 13.966701 12.849529 3.968143 55 S 15.755355 13.997782 4.992967 56 Au 15.379435 13.946360 7.307605 57 Au 13.638080 12.704654 10.394073 58 S 15.400399 14.075159 9.648133 59 Au 5.608448 11.798414 3.633516 60 S 3.545548 12.477230 4.561348 61 Au 3.796368 12.413664 6.895676 62 Au 5.626291 11.839047 10.183936 63 S 3.591260 12.534700 9.228500 64 Au 9.993766 9.868513 6.936178 65 C 3.414776 8.984259 2.638866 66 C 7.412965 4.909055 2.080354 67 C 5.127427 8.432469 11.569948 68 C 6.994699 3.242912 10.258274 69 C 2.339246 11.269041 9.667630 70 C 3.406655 14.266917 4.172379 71 C 7.348474 9.454992 1.955428 72 C 8.226087 12.853343 12.092878 73 C 5.654388 15.560961 10.544907 74 C 11.343679 15.253887 11.705737 75 C 12.262132 15.993332 2.728926 76 C 6.873232 15.029310 2.367224 77 C 11.161193 12.494338 2.050222 78 C 15.530914 15.774022 4.588272 79 C 14.930367 15.806984 10.024724 80 C 13.191971 10.141117 12.420555 81 C 16.830841 10.754172 10.925917 82 C 13.527412 5.972095 11.910701 83 C 14.374999 4.511731 3.184895 84 C 16.032753 10.020835 2.675017 85 C 12.160308 7.679443 2.165127 86 C 9.441541 2.054043 4.367842 87 C 12.472887 2.675768 9.975970 88 C 10.278133 7.946165 12.306543 89 H 2.792187 8.276522 2.076676 90 H 4.354247 9.165047 2.108328 91 H 2.879234 9.931071 2.778985 92 H 6.645239 4.583102 1.366842 93 H 8.296296 4.261111 2.007621 94 H 7.705569 5.944489 1.876554 95 H 6.219880 8.378681 11.513277 96 H 4.752255 7.715127 12.311561 97 H 4.819898 9.451565 11.839295 98 H 7.735466 2.468822 10.024216 99 H 6.085224 2.782979 10.665966 100 H 7.418788 3.948546 10.979982 101 H 2.219956 11.287394 10.758445 102 H 2.643443 10.269590 9.338858 103 H 1.396009 11.559174 9.187705 104 H 2.482396 14.634405 4.636033 105 H 3.335175 14.365991 3.081670 106 H 4.268067 14.828234 4.551122 107 H 7.006470 8.818227 2.780187 108 H 8.316115 9.089700 1.588494 109 H 6.614874 9.455958 1.139319 110 H 8.338097 13.655736 11.351032 111 H 9.207015 12.619622 12.528266 112 H 7.530866 13.156783 12.886178 113 H 6.079416 14.818879 11.227970 114 H 4.621123 15.282371 10.303926 115 H 5.679638 16.557964 11.002440 116 H 10.887986 15.996509 12.373170 117 H 12.417438 15.168251 11.914902 118 H 10.873162 14.276490 11.845719 119 H 12.088880 16.951373 2.222645 120 H 11.718849 15.196212 2.216581 121 H 13.333284 15.759434 2.732404 122 H 5.864967 14.616878 2.235887 123 H 7.610763 14.281754 2.057217 124 H 6.985384 15.943996 1.770975 125 H 11.551699 13.165043 1.274687 126 H 10.688579 13.065258 2.857821 127 H 10.422881 11.811655 1.611891 128 H 15.622667 15.883445 3.500241 129 H 16.339459 16.328494 5.081017 130 H 14.558680 16.145657 4.931737 131 H 13.972254 16.075377 9.566509 132 H 15.729364 16.455098 9.643211 133 H 14.870114 15.904858 11.116040 134 H 12.544479 9.494235 13.026123 135 H 13.816604 10.747424 13.088500 136 H 13.820189 9.528717 11.759209 137 H 17.145795 11.777048 10.686051 138 H 17.650125 10.210556 11.413348 139 H 15.957905 10.790371 11.585048 140 H 12.788061 5.166855 12.013157 141 H 13.042477 6.933873 12.094054 142 H 14.349800 5.823090 12.622326 143 H 13.843079 3.560195 3.308302 144 H 15.342445 4.343029 2.695612 145 H 13.765646 5.198510 2.589606 146 H 16.224022 11.097217 2.584990 147 H 15.002506 9.804475 2.373469 148 H 16.737842 9.459267 2.048666 149 H 12.789650 7.709772 3.063005 150 H 12.060430 8.692155 1.755486 151 H 12.598686 7.012608 1.411433 152 H 8.545031 2.606456 4.668134 153 H 9.477115 1.083475 4.878733 154 H 9.445885 1.898659 3.281509 155 H 13.183092 3.436407 9.635574 156 H 12.724304 1.700988 9.539277 157 H 12.486499 2.605295 11.070974 158 H 11.215966 8.102461 11.767567 159 H 10.446051 7.349136 13.212662 160 H 9.836045 8.918260 12.562054 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.817E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068135 Norm of Displacement of Cartesian Coordinates: 0.063330 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 266 -18979.0205801 -0.0000106 0.000262 0.012712 Step 266 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.105822E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.261506E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.127116E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610344Ha -20.4279341Ha 1.49E-02 117.1m 1 Ef -18978.603104Ha -20.4206936Ha 1.16E-02 117.1m 2 Ef -18978.611179Ha -20.4287688Ha 2.56E-03 117.1m 3 Ef -18978.610448Ha -20.4280381Ha 1.24E-03 117.1m 4 Ef -18978.610341Ha -20.4279311Ha 8.61E-04 117.2m 5 Ef -18978.610301Ha -20.4278905Ha 6.01E-04 117.2m 6 Ef -18978.610291Ha -20.4278814Ha 9.13E-05 117.2m 7 Ef -18978.610311Ha -20.4279013Ha 3.95E-05 117.2m 8 Ef -18978.610316Ha -20.4279057Ha 1.88E-05 117.2m 9 Ef -18978.610317Ha -20.4279071Ha 1.09E-05 117.3m 10 Ef -18978.610318Ha -20.4279078Ha 6.56E-06 117.3m 11 Ef -18978.610319Ha -20.4279088Ha 2.49E-06 117.3m 12 Ef -18978.610319Ha -20.4279093Ha 1.07E-06 117.3m 13 Ef -18978.610319Ha -20.4279094Ha 6.57E-07 117.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16884Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11953Ha -3.253eV 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 16.616967 21.028448 17.383980 -0.000063 0.000096 0.000120 df S 14.397627 21.365257 21.394330 0.000141 0.000198 -0.000154 df Au 16.803545 20.789354 8.622396 0.000194 0.000053 -0.000038 df S 14.334803 21.151385 4.734105 -0.000057 0.000048 -0.000071 df Au 18.224520 24.084663 13.021473 -0.001560 -0.000484 -0.000467 df Au 21.947071 26.508353 16.047813 0.000707 0.002807 0.000231 df Au 13.887699 25.432015 10.200624 -0.000334 0.002232 -0.000144 df Au 14.451758 15.483575 12.654168 -0.000021 -0.000113 0.000060 df Au 10.510499 17.475538 15.668583 -0.004362 -0.003373 -0.000150 df Au 15.559516 11.036895 9.965848 -0.004185 -0.003214 -0.000125 df Au 23.377938 22.319319 13.298111 0.000372 -0.000142 -0.000055 df Au 26.878506 19.821790 16.140891 -0.006160 0.001164 -0.000808 df Au 22.306508 26.576032 10.651961 -0.000762 -0.002654 0.000189 df Au 27.463266 19.684664 10.833163 0.005621 -0.001208 0.000708 df Au 13.496344 20.858573 12.917619 0.000834 0.001137 -0.001075 df S 8.223512 15.163155 18.817594 0.000126 0.000056 0.000303 df S 30.884575 18.045052 8.355342 0.000001 -0.000107 0.000082 df Au 23.834329 16.514230 13.153766 0.000487 0.001367 -0.001133 df Au 21.644470 19.240005 17.646857 0.000026 0.000229 0.000073 df S 22.873740 21.281346 21.637575 -0.000050 -0.000005 -0.000058 df Au 22.077721 19.634593 8.827079 0.000075 -0.000026 0.000189 df S 23.721150 21.692020 5.043255 -0.000088 0.000103 -0.000023 df Au 23.644754 12.200420 16.329736 0.004449 -0.001530 0.001045 df S 22.113474 30.567194 8.446995 -0.000034 0.000008 -0.000166 df S 21.089236 29.968705 18.865894 0.000036 0.000409 0.000164 df Au 19.625016 12.993676 13.074399 -0.001224 -0.000246 -0.000553 df S 26.883785 11.119423 19.305502 0.000268 -0.000192 -0.000230 df Au 24.038139 11.678108 10.928663 -0.004372 0.001896 -0.000470 df S 27.780745 9.762871 9.198488 -0.000068 -0.000089 -0.000018 df S 31.102080 18.737619 17.639106 0.000159 -0.000176 0.000036 df Au 15.544026 10.810859 15.277225 0.004368 0.003256 0.000215 df S 12.371738 7.689578 16.404193 0.000035 -0.000017 0.000275 df S 12.704878 8.915550 7.127435 0.000058 -0.000003 -0.000100 df S 13.359225 29.266406 7.814863 -0.000029 0.000036 0.000112 df Au 17.484024 15.728768 17.331266 -0.000130 0.000354 0.000437 df S 17.148927 13.368399 21.242638 0.000052 -0.000193 -0.000249 df Au 18.463083 15.700042 8.560614 0.000043 0.000010 -0.000253 df S 19.789115 13.357384 4.809180 -0.000178 0.000071 0.000060 df Au 13.606213 25.344123 15.562166 0.000258 -0.001981 0.000232 df Au 10.309810 17.876047 10.316295 0.003909 0.002917 0.000185 df S 6.996872 15.631474 8.145683 0.000037 0.000161 -0.000048 df S 12.427271 29.552900 16.933528 0.000010 0.000234 0.000111 df Au 10.296839 11.429971 17.611547 -0.000180 -0.000025 -0.000474 df Au 9.890222 12.323967 7.570645 0.000063 -0.000031 -0.000043 df Au 16.742902 29.670879 17.993325 0.000075 -0.000514 -0.000357 df Au 17.734314 29.883325 8.191995 -0.000019 -0.000285 -0.000134 df Au 28.957805 14.984388 18.641097 -0.000087 0.000096 -0.000010 df Au 29.256669 13.924748 8.673488 0.000178 0.000063 -0.000138 df Au 20.298402 9.616563 7.182822 0.000238 -0.000148 0.000091 df S 20.742079 5.606773 9.081614 -0.000061 -0.000000 -0.000027 df Au 20.478933 6.172636 13.471130 0.000021 0.000071 0.000109 df Au 19.228254 9.851916 19.435758 0.000033 0.000014 0.000003 df S 20.329069 5.811963 17.887140 -0.000111 -0.000112 -0.000025 df Au 26.393095 24.283554 7.496672 0.000060 -0.000157 0.000026 df S 29.773765 26.452458 9.432787 -0.000165 -0.000032 -0.000044 df Au 29.064419 26.355281 13.807448 0.000061 -0.000072 0.000041 df Au 25.771731 24.008702 19.640198 0.000001 -0.000188 -0.000054 df S 29.101889 26.598123 18.230029 -0.000072 0.000108 0.000045 df Au 10.596441 22.293935 6.866721 -0.000055 -0.000104 -0.000094 df S 6.695632 23.574658 8.616685 -0.000048 -0.000007 0.000202 df Au 7.167984 23.457734 13.028818 0.000008 0.000133 -0.000007 df Au 10.630787 22.372461 19.243481 -0.000533 -0.000215 0.000219 df S 6.784068 23.685310 17.438780 0.000272 0.000041 -0.000095 df Au 18.884527 18.650282 13.109507 0.001373 -0.001931 0.002283 df C 6.452216 16.972534 4.991021 -0.000064 0.000064 -0.000072 df C 14.010205 9.281522 3.931970 -0.000014 -0.000032 0.000239 df C 9.693544 15.935121 21.867966 0.000040 -0.000035 -0.000053 df C 13.220184 6.125178 19.386923 0.000027 -0.000003 -0.000063 df C 4.419124 21.291660 18.269692 0.000089 0.000039 -0.000120 df C 6.435558 26.955827 7.879026 0.000045 0.000021 0.000039 df C 13.886791 17.869700 3.693587 0.000013 0.000116 0.000006 df C 15.541620 24.290419 22.855476 -0.000275 -0.000159 -0.000108 df C 10.686412 29.402621 19.932774 0.000066 0.000057 0.000040 df C 21.436618 28.822060 22.122928 -0.000072 0.000068 -0.000033 df C 23.176490 30.225425 5.157175 0.000096 -0.000069 0.000131 df C 12.988448 28.396604 4.469914 0.000089 0.000018 0.000046 df C 21.088798 23.612711 3.874151 0.000069 0.000008 0.000038 df C 29.353800 29.809682 8.667724 0.000017 0.000149 0.000024 df C 28.214473 29.871446 18.941321 0.000067 -0.000022 0.000011 df C 24.931097 19.165473 23.470169 0.000107 0.000087 -0.000048 df C 31.806759 20.321427 20.645159 0.000019 -0.000011 -0.000020 df C 25.562177 11.284250 22.507774 0.000242 -0.000025 0.000024 df C 27.164067 8.527456 6.015178 0.000009 -0.000074 0.000066 df C 30.289581 18.934296 5.052896 0.000060 0.000007 -0.000067 df C 22.978639 14.516998 4.088566 0.000152 0.000029 -0.000071 df C 17.847544 3.882396 8.252823 -0.000099 0.000015 0.000007 df C 23.567329 5.057212 18.853123 0.000057 0.000051 0.000020 df C 19.424132 15.018828 23.259023 0.000040 0.000036 0.000015 df H 5.274213 15.635143 3.930313 -0.000003 0.000013 0.000012 df H 8.226814 17.313015 3.986468 0.000006 -0.000002 0.000015 df H 5.441851 18.762802 5.255090 0.000017 -0.000011 0.000004 df H 12.559883 8.667075 2.582265 0.000002 -0.000014 -0.000045 df H 15.680231 8.058371 3.791706 0.000007 0.000015 -0.000017 df H 14.561679 11.239354 3.550453 -0.000034 0.000013 -0.000040 df H 11.757858 15.833415 21.759934 -0.000009 0.000026 -0.000007 df H 8.984008 14.580180 23.269670 -0.000016 0.000002 -0.000003 df H 9.112542 17.861193 22.376124 -0.000042 -0.000012 0.000021 df H 14.619471 4.662572 18.942842 -0.000024 -0.000006 -0.000008 df H 11.501200 5.257012 20.157524 -0.000012 -0.000004 -0.000023 df H 14.022247 7.458605 20.750414 -0.000023 0.000002 0.000005 df H 4.196571 21.325302 20.331324 -0.000029 0.000024 0.000017 df H 4.994543 19.403924 17.646368 0.000009 -0.000007 0.000024 df H 2.635847 21.840674 17.364992 -0.000020 0.000036 0.000036 df H 4.688727 27.652590 8.753224 -0.000006 0.000034 -0.000037 df H 6.301842 27.142179 5.817705 0.000003 -0.000004 -0.000028 df H 8.062983 28.016548 8.595649 0.000010 -0.000010 -0.000045 df H 13.240256 16.665644 5.251475 -0.000010 -0.000015 0.000002 df H 15.715750 17.179513 3.000907 0.000010 -0.000031 0.000027 df H 12.501434 17.871011 2.150471 -0.000005 -0.000012 0.000003 df H 15.755971 25.808040 21.455309 0.000174 -0.000012 -0.000035 df H 17.393215 23.847783 23.682501 0.000038 0.000043 0.000062 df H 14.225270 24.862498 24.353041 0.000038 0.000007 0.000011 df H 11.490429 27.998661 21.221269 -0.000009 -0.000041 -0.000021 df H 8.733234 28.876170 19.479213 -0.000021 -0.000000 0.000017 df H 10.734111 31.285512 20.800040 -0.000025 0.000006 -0.000015 df H 20.576676 30.224684 23.385746 0.000013 -0.000003 0.000010 df H 23.465913 28.659499 22.517421 0.000026 -0.000037 0.000033 df H 20.548034 26.974548 22.385772 0.000042 -0.000040 -0.000003 df H 22.842624 32.034030 4.199106 0.000035 0.000023 -0.000011 df H 22.158126 28.714328 4.187574 -0.000008 0.000012 0.000007 df H 25.202591 29.793076 5.166769 -0.000023 0.000025 -0.000007 df H 11.084066 27.614679 4.221824 -0.000017 -0.000007 -0.000008 df H 14.383963 26.985662 3.884152 -0.000011 -0.000016 -0.000010 df H 13.198001 30.125187 3.342864 -0.000001 0.000015 -0.000003 df H 21.826511 24.877062 2.405794 -0.000026 0.000022 0.000001 df H 20.196336 24.693469 5.399222 -0.000031 -0.000036 0.000002 df H 19.693691 22.321363 3.047691 0.000042 -0.000004 -0.000032 df H 29.527865 30.015211 6.611532 0.000013 -0.000009 0.000012 df H 30.884091 30.854801 9.597869 -0.000007 -0.000032 -0.000011 df H 27.517562 30.514717 9.316417 -0.000016 -0.000017 -0.000003 df H 26.404112 30.378692 18.074932 -0.000023 -0.000006 0.000021 df H 29.724660 31.095733 18.220291 -0.000040 0.000021 0.000014 df H 28.099639 30.056268 21.003519 -0.000009 -0.000025 0.000004 df H 23.708324 17.942882 24.615265 -0.000020 -0.000042 0.000034 df H 26.112432 20.310464 24.732310 -0.000030 0.000001 0.000023 df H 26.117416 18.008393 22.219468 -0.000048 -0.000044 -0.000004 df H 32.400779 22.254632 20.191506 -0.000057 0.000021 0.000016 df H 33.355492 19.294578 21.565802 0.000002 -0.000003 -0.000000 df H 30.157625 20.389340 21.891365 0.000011 -0.000020 0.000011 df H 24.163322 9.764019 22.699728 -0.000066 0.000019 0.000003 df H 24.647688 13.102795 22.854420 -0.000115 -0.000039 -0.000040 df H 27.115399 11.000950 23.853112 -0.000035 -0.000024 -0.000020 df H 26.156981 6.730144 6.246475 -0.000007 0.000018 0.000013 df H 28.992288 8.207896 5.090888 -0.000005 0.000021 -0.000009 df H 26.014160 9.827795 4.891514 0.000002 0.000016 -0.000011 df H 30.650049 20.968396 4.880979 -0.000039 -0.000001 0.000011 df H 28.342398 18.524518 4.484538 -0.000016 0.000007 0.000012 df H 31.621305 17.872722 3.868826 -0.000009 -0.000003 0.000014 df H 24.169139 14.575321 5.784436 -0.000020 -0.000001 0.000006 df H 22.787587 16.430716 3.314864 -0.000025 -0.000009 -0.000015 df H 23.806523 13.257989 2.663054 -0.000051 0.000003 -0.000007 df H 16.152126 4.925235 8.818459 0.000005 0.000001 0.000017 df H 17.915619 2.048833 9.219342 0.000012 -0.000015 0.000014 df H 17.856826 3.587288 6.200122 0.000005 -0.000039 0.000014 df H 24.910613 6.494123 18.210730 0.000019 0.000016 -0.000022 df H 24.042995 3.215242 18.028010 0.000044 0.000021 -0.000002 df H 23.592209 4.924421 20.922419 0.000012 0.000017 -0.000001 df H 21.196886 15.313168 22.241201 0.000023 0.000026 -0.000009 df H 19.739192 13.891816 24.972452 -0.000003 -0.000010 0.000009 df H 18.589162 16.856745 23.739472 -0.000004 0.000007 -0.000008 df binding energy -20.8381818Ha -567.03602eV -13076.418kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3586930Ha Electrostatic = 5.2758123Ha Exchange-correlation = 7.3490490Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102723Ha ===================== Total DFT-D energy = -18979.0205918Ha Total Energy Binding E Time Iter Ef -18979.020592Ha -20.8381818Ha 117.4m 15 Df binding energy extrapolated to T=0K -20.8381818 Ha -567.03602 eV Evaluating last optimization step: Predicted energy change = -0.817E-05 Ha Actual energy change = -0.117E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.793320 11.127776 9.199206 2 S 7.618896 11.306007 11.321392 3 Au 8.892053 11.001252 4.562775 4 S 7.585651 11.192831 2.505181 5 Au 9.644001 12.745055 6.890667 6 Au 11.613890 14.027616 8.492137 7 Au 7.349054 13.458043 5.397938 8 Au 7.647541 8.193555 6.696297 9 Au 5.561916 9.247657 8.291457 10 Au 8.233741 5.840473 5.273700 11 Au 12.371072 11.810875 7.037057 12 Au 14.223493 10.489239 8.541392 13 Au 11.804096 14.063430 5.636775 14 Au 14.532935 10.416676 5.732663 15 Au 7.141957 11.037882 6.835709 16 S 4.351695 8.023996 9.957842 17 S 16.343413 9.549030 4.421456 18 Au 12.612584 8.738954 6.960673 19 Au 11.453760 10.181372 9.338315 20 S 12.104262 11.261603 11.450112 21 Au 11.683027 10.390179 4.671089 22 S 12.552692 11.478923 2.668776 23 Au 12.512265 6.456184 8.641324 24 S 11.701946 16.175462 4.469957 25 S 11.159943 15.858755 9.983401 26 Au 10.385111 6.875957 6.918674 27 S 14.226286 5.884145 10.216032 28 Au 12.720435 6.179789 5.783199 29 S 14.700937 5.166289 4.867630 30 S 16.458512 9.915521 9.334213 31 Au 8.225544 5.720860 8.084359 32 S 6.546842 4.069150 8.680725 33 S 6.723132 4.717906 3.771676 34 S 7.069398 15.487115 4.135447 35 Au 9.252147 8.323306 9.171311 36 S 9.074822 7.074252 11.241120 37 Au 9.770243 8.308105 4.530082 38 S 10.471948 7.068423 2.544908 39 Au 7.200098 13.411533 8.235143 40 Au 5.455716 9.459597 5.459148 41 S 3.702585 8.271820 4.310510 42 S 6.576229 15.638721 8.960837 43 Au 5.448853 6.048480 9.319629 44 Au 5.233680 6.521562 4.006213 45 Au 8.859962 15.701153 9.521657 46 Au 9.384595 15.813575 4.335017 47 Au 15.323811 7.929397 9.864444 48 Au 15.481963 7.368659 4.589812 49 Au 10.741452 5.088866 3.800986 50 S 10.976235 2.966977 4.805783 51 Au 10.836984 3.266419 7.128615 52 Au 10.175154 5.213409 10.284960 53 S 10.757680 3.075558 9.465467 54 Au 13.966625 12.850303 3.967068 55 S 15.755598 13.998038 4.991616 56 Au 15.380228 13.946614 7.306587 57 Au 13.637813 12.704858 10.393145 58 S 15.400056 14.075121 9.646916 59 Au 5.607395 11.797442 3.633712 60 S 3.543176 12.475172 4.559753 61 Au 3.793134 12.413298 6.894554 62 Au 5.625570 11.838996 10.183212 63 S 3.589974 12.533726 9.228205 64 Au 9.993261 9.869304 6.937252 65 C 3.414366 8.981478 2.641135 66 C 7.413881 4.911570 2.080709 67 C 5.129603 8.432503 11.572029 68 C 6.995820 3.241305 10.259118 69 C 2.338500 11.267061 9.667904 70 C 3.405551 14.264409 4.169401 71 C 7.348574 9.456238 1.954562 72 C 8.224271 12.853936 12.094597 73 C 5.655006 15.559197 10.547970 74 C 11.343770 15.251978 11.706949 75 C 12.264471 15.994606 2.729059 76 C 6.873191 15.026836 2.365377 77 C 11.159711 12.495309 2.050113 78 C 15.533362 15.774604 4.586762 79 C 14.930456 15.807288 10.023316 80 C 13.192968 10.141931 12.419879 81 C 16.831412 10.753636 10.924947 82 C 13.526922 5.971368 11.910601 83 C 14.374605 4.512536 3.183095 84 C 16.028556 10.019598 2.673877 85 C 12.159772 7.682064 2.163576 86 C 9.444513 2.054476 4.367206 87 C 12.471293 2.676161 9.976643 88 C 10.278808 7.947621 12.308145 89 H 2.790993 8.273762 2.079832 90 H 4.353442 9.161653 2.109548 91 H 2.879703 9.928847 2.780874 92 H 6.646404 4.586418 1.366476 93 H 8.297621 4.264306 2.006485 94 H 7.705709 5.947610 1.878819 95 H 6.221990 8.378682 11.514861 96 H 4.754132 7.715499 12.313779 97 H 4.822150 9.451736 11.840935 98 H 7.736291 2.467327 10.024120 99 H 6.086173 2.781891 10.666902 100 H 7.420253 3.946924 10.980646 101 H 2.220730 11.284864 10.758873 102 H 2.642998 10.268114 9.338056 103 H 1.394830 11.557587 9.189158 104 H 2.481167 14.633121 4.632007 105 H 3.334791 14.363023 3.078597 106 H 4.266747 14.825718 4.548621 107 H 7.006441 8.819079 2.778961 108 H 8.316417 9.091007 1.588011 109 H 6.615474 9.456932 1.137980 110 H 8.337701 13.657027 11.353660 111 H 9.204093 12.619703 12.532240 112 H 7.527688 13.156667 12.887074 113 H 6.080473 14.816253 11.229812 114 H 4.621428 15.280611 10.307956 115 H 5.680247 16.555580 11.006907 116 H 10.888708 15.994214 12.375204 117 H 12.417627 15.165954 11.915706 118 H 10.873552 14.274316 11.846040 119 H 12.087796 16.951679 2.222071 120 H 11.725575 15.194968 2.215969 121 H 13.336637 15.765817 2.734137 122 H 5.865435 14.613059 2.234093 123 H 7.611666 14.280197 2.055405 124 H 6.984081 15.941563 1.768968 125 H 11.550092 13.164374 1.273091 126 H 10.687441 13.067221 2.857145 127 H 10.421453 11.811957 1.612769 128 H 15.625473 15.883365 3.498672 129 H 16.343157 16.327658 5.078974 130 H 14.561667 16.147693 4.930036 131 H 13.972454 16.075711 9.564842 132 H 15.729613 16.455153 9.641763 133 H 14.869688 15.905092 11.114584 134 H 12.545905 9.494964 13.025837 135 H 13.818104 10.747834 13.087775 136 H 13.820742 9.529631 11.758036 137 H 17.145754 11.776644 10.684885 138 H 17.650966 10.210251 11.412131 139 H 15.958728 10.789574 11.584411 140 H 12.786679 5.166896 12.012179 141 H 13.042995 6.933700 12.094038 142 H 14.348851 5.821452 12.622523 143 H 13.841678 3.561439 3.305492 144 H 15.342058 4.343431 2.693982 145 H 13.766101 5.200645 2.588478 146 H 16.219307 11.095997 2.582903 147 H 14.998151 9.802753 2.373116 148 H 16.733274 9.457837 2.047295 149 H 12.789758 7.712928 3.060992 150 H 12.058672 8.694761 1.754151 151 H 12.597869 7.015825 1.409227 152 H 8.547337 2.606322 4.666528 153 H 9.480537 1.084196 4.878666 154 H 9.449426 1.898311 3.280963 155 H 13.182128 3.436542 9.636704 156 H 12.723005 1.701433 9.540012 157 H 12.484459 2.605892 11.071667 158 H 11.216909 8.103380 11.769537 159 H 10.445531 7.351232 13.214853 160 H 9.836961 8.920205 12.562388 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.735E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.062851 Norm of Displacement of Cartesian Coordinates: 0.060356 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 267 -18979.0205918 -0.0000117 0.000226 0.011522 Step 267 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.117440E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.226314E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.115224E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 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 -18978.610375Ha -20.4279650Ha 1.49E-02 117.5m 1 Ef -18978.603147Ha -20.4207373Ha 1.16E-02 117.5m 2 Ef -18978.611220Ha -20.4288101Ha 2.56E-03 117.6m 3 Ef -18978.610490Ha -20.4280803Ha 1.24E-03 117.6m 4 Ef -18978.610384Ha -20.4279736Ha 8.62E-04 117.6m 5 Ef -18978.610343Ha -20.4279331Ha 6.01E-04 117.6m 6 Ef -18978.610334Ha -20.4279241Ha 9.13E-05 117.6m 7 Ef -18978.610354Ha -20.4279440Ha 3.95E-05 117.7m 8 Ef -18978.610358Ha -20.4279485Ha 1.88E-05 117.7m 9 Ef -18978.610360Ha -20.4279498Ha 1.09E-05 117.7m 10 Ef -18978.610361Ha -20.4279506Ha 6.57E-06 117.7m 11 Ef -18978.610362Ha -20.4279516Ha 2.49E-06 117.7m 12 Ef -18978.610362Ha -20.4279521Ha 1.06E-06 117.8m 13 Ef -18978.610362Ha -20.4279522Ha 6.55E-07 117.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16886Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11951Ha -3.252eV 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 16.617248 21.029781 17.385682 -0.000092 0.000066 0.000110 df S 14.397736 21.368713 21.395332 0.000117 0.000234 -0.000154 df Au 16.802326 20.786666 8.622386 0.000177 0.000003 -0.000132 df S 14.334419 21.152444 4.734447 -0.000089 0.000053 -0.000119 df Au 18.224241 24.085495 13.022247 -0.001501 -0.000458 -0.000451 df Au 21.946350 26.510020 16.047655 0.000708 0.002812 0.000212 df Au 13.887405 25.429508 10.200597 -0.000319 0.002195 -0.000162 df Au 14.452625 15.484046 12.656348 -0.000005 -0.000051 0.000091 df Au 10.511289 17.474079 15.671627 -0.004374 -0.003396 -0.000146 df Au 15.559275 11.037253 9.965946 -0.004170 -0.003194 -0.000143 df Au 23.376328 22.318854 13.302618 0.000333 -0.000149 0.000063 df Au 26.878508 19.821541 16.142978 -0.006183 0.001199 -0.000749 df Au 22.307478 26.573302 10.650785 -0.000760 -0.002690 0.000142 df Au 27.461020 19.685411 10.833991 0.005622 -0.001226 0.000668 df Au 13.495846 20.857630 12.920342 0.000748 0.000967 -0.001083 df S 8.225400 15.163396 18.821778 0.000124 0.000059 0.000194 df S 30.881131 18.045541 8.355088 -0.000039 -0.000088 0.000029 df Au 23.834193 16.514078 13.155231 0.000511 0.001339 -0.001130 df Au 21.645078 19.240570 17.649002 0.000064 0.000225 0.000034 df S 22.874811 21.282343 21.639935 -0.000043 0.000038 -0.000003 df Au 22.077012 19.636690 8.828952 0.000132 0.000025 0.000126 df S 23.720256 21.691615 5.044868 -0.000046 0.000004 0.000053 df Au 23.646874 12.199101 16.328765 0.004500 -0.001547 0.001073 df S 22.112913 30.565392 8.446457 -0.000068 0.000029 -0.000120 df S 21.089119 29.968847 18.866928 0.000099 0.000357 0.000166 df Au 19.625802 12.993804 13.075403 -0.001214 -0.000186 -0.000608 df S 26.883995 11.117524 19.305152 0.000270 -0.000123 -0.000315 df Au 24.038778 11.679618 10.926949 -0.004366 0.001893 -0.000475 df S 27.779844 9.761932 9.194585 -0.000041 -0.000098 0.000041 df S 31.102160 18.735718 17.638898 0.000162 -0.000145 0.000058 df Au 15.543441 10.811530 15.277444 0.004406 0.003299 0.000187 df S 12.371076 7.688726 16.406588 -0.000040 -0.000064 0.000227 df S 12.706698 8.912985 7.126603 0.000041 -0.000054 -0.000072 df S 13.359342 29.263855 7.813698 0.000009 0.000056 0.000112 df Au 17.485202 15.729800 17.333453 -0.000111 0.000377 0.000414 df S 17.147366 13.370634 21.245228 0.000033 -0.000149 -0.000237 df Au 18.464330 15.699055 8.563535 0.000066 -0.000045 -0.000189 df S 19.787412 13.360446 4.808281 -0.000148 0.000048 0.000066 df Au 13.605801 25.346194 15.562823 0.000218 -0.001912 0.000307 df Au 10.309487 17.876187 10.319800 0.003935 0.002954 0.000235 df S 6.998800 15.628350 8.149831 0.000038 0.000244 -0.000183 df S 12.426147 29.553791 16.937169 0.000001 0.000231 0.000153 df Au 10.297501 11.430058 17.614852 -0.000215 0.000036 -0.000467 df Au 9.890605 12.319706 7.574503 0.000029 -0.000044 -0.000044 df Au 16.742160 29.672890 17.994712 0.000021 -0.000494 -0.000364 df Au 17.734153 29.882545 8.188727 -0.000021 -0.000242 -0.000163 df Au 28.958171 14.981652 18.639801 -0.000122 0.000012 -0.000031 df Au 29.255695 13.924462 8.673205 0.000200 0.000069 -0.000146 df Au 20.298397 9.619535 7.180604 0.000230 -0.000138 0.000073 df S 20.745829 5.610847 9.080160 -0.000091 0.000015 -0.000103 df Au 20.479817 6.176578 13.470048 0.000004 0.000066 0.000101 df Au 19.226671 9.854595 19.436429 0.000018 0.000004 -0.000026 df S 20.327681 5.815125 17.886535 0.000003 -0.000115 0.000065 df Au 26.394172 24.283931 7.495221 0.000066 -0.000160 0.000025 df S 29.775835 26.451949 9.430465 -0.000164 -0.000004 -0.000080 df Au 29.066455 26.354485 13.805508 0.000082 -0.000067 0.000108 df Au 25.772094 24.008191 19.639479 0.000015 -0.000246 -0.000084 df S 29.101696 26.597374 18.227792 -0.000103 0.000061 0.000026 df Au 10.595688 22.291460 6.868163 -0.000027 -0.000118 -0.000037 df S 6.692093 23.570646 8.612880 -0.000078 0.000023 0.000085 df Au 7.162769 23.456320 13.025934 0.000010 0.000183 -0.000069 df Au 10.632079 22.371865 19.240431 -0.000404 -0.000230 0.000189 df S 6.782899 23.682540 17.437471 0.000287 0.000101 -0.000006 df Au 18.883830 18.650782 13.112158 0.001316 -0.001948 0.002388 df C 6.453461 16.966310 4.995067 -0.000086 -0.000057 0.000095 df C 14.010332 9.285990 3.930816 -0.000005 0.000019 0.000194 df C 9.697408 15.935321 21.871937 0.000098 -0.000046 0.000062 df C 13.221491 6.123995 19.389439 0.000075 -0.000150 0.000045 df C 4.418053 21.288165 18.270297 -0.000075 -0.000095 -0.000046 df C 6.432540 26.951143 7.874096 0.000105 -0.000100 -0.000007 df C 13.888356 17.871575 3.691601 0.000013 0.000173 0.000062 df C 15.539005 24.294563 22.857482 -0.000115 -0.000133 -0.000146 df C 10.688048 29.399733 19.937406 0.000151 0.000048 -0.000040 df C 21.435094 28.821095 22.123781 -0.000146 0.000052 0.000016 df C 23.178094 30.227685 5.156724 0.000144 -0.000044 0.000090 df C 12.986949 28.393682 4.468985 0.000063 0.000004 0.000037 df C 21.088478 23.613253 3.874144 -0.000016 0.000123 0.000058 df C 29.357715 29.809209 8.664873 -0.000031 0.000174 0.000077 df C 28.215085 29.871827 18.936508 0.000092 0.000041 0.000044 df C 24.932636 19.164652 23.469657 0.000050 0.000050 -0.000103 df C 31.808057 20.318770 20.644995 0.000038 -0.000001 -0.000017 df C 25.561253 11.283990 22.507356 0.000125 -0.000090 0.000071 df C 27.162423 8.532842 6.008359 -0.000013 -0.000065 -0.000027 df C 30.285570 18.933508 5.052877 0.000055 -0.000012 0.000013 df C 22.976065 14.521167 4.086889 0.000110 -0.000011 -0.000045 df C 17.853857 3.883267 8.250729 -0.000023 0.000039 0.000037 df C 23.564126 5.058045 18.854366 -0.000084 -0.000001 -0.000004 df C 19.421687 15.020144 23.263637 0.000108 -0.000013 0.000096 df H 5.274082 15.628878 3.935956 0.000002 0.000016 0.000008 df H 8.227590 17.305029 3.988823 0.000015 0.000015 -0.000007 df H 5.444848 18.757859 5.257508 0.000047 0.000016 -0.000004 df H 12.559710 8.673351 2.580577 -0.000002 -0.000018 -0.000053 df H 15.680822 8.063769 3.787437 0.000007 0.000004 -0.000018 df H 14.560711 11.244878 3.553166 -0.000027 0.000013 -0.000032 df H 11.761554 15.832282 21.762692 -0.000016 0.000041 -0.000021 df H 8.987019 14.581234 23.273958 -0.000033 0.000005 -0.000014 df H 9.117871 17.862009 22.379357 -0.000035 -0.000009 0.000009 df H 14.620501 4.661623 18.944201 -0.000025 0.000023 -0.000020 df H 11.502540 5.256758 20.160983 -0.000020 0.000037 -0.000032 df H 14.024323 7.457998 20.751904 -0.000032 0.000017 -0.000002 df H 4.198855 21.321067 20.332209 -0.000005 0.000039 0.000002 df H 4.993037 19.401147 17.644817 0.000018 0.000024 0.000016 df H 2.634247 21.838553 17.367657 0.000006 0.000049 0.000020 df H 4.684906 27.648126 8.746748 -0.000014 0.000056 -0.000024 df H 6.300416 27.137809 5.812722 -0.000011 0.000009 -0.000020 df H 8.058693 28.012570 8.592645 -0.000013 0.000008 -0.000010 df H 13.241753 16.665997 5.248239 -0.000002 -0.000017 -0.000004 df H 15.717857 17.182489 2.999196 0.000006 -0.000037 0.000015 df H 12.504028 17.873173 2.147542 0.000012 -0.000013 -0.000018 df H 15.753429 25.812766 21.457931 0.000107 0.000016 -0.000031 df H 17.389098 23.852198 23.687736 -0.000008 0.000013 0.000100 df H 14.219890 24.865323 24.353298 0.000005 0.000002 0.000021 df H 11.493317 27.994898 21.224111 -0.000032 -0.000033 -0.000014 df H 8.734498 28.872796 19.485581 -0.000046 -0.000019 0.000037 df H 10.735627 31.281642 20.806924 -0.000025 0.000008 0.000006 df H 20.575625 30.223971 23.386565 0.000039 0.000012 -0.000003 df H 23.464328 28.658062 22.518474 0.000025 -0.000028 0.000027 df H 20.546230 26.973632 22.385723 0.000059 -0.000043 -0.000019 df H 22.836745 32.034818 4.198519 0.000010 0.000007 -0.000012 df H 22.166846 28.712253 4.186362 -0.000014 0.000011 -0.000004 df H 25.206092 29.804598 5.167012 -0.000028 0.000019 -0.000011 df H 11.083230 27.609839 4.221921 -0.000013 -0.000005 -0.000014 df H 14.383663 26.984284 3.882414 -0.000006 -0.000004 -0.000004 df H 13.194106 30.122493 3.341901 0.000002 0.000011 0.000001 df H 21.826927 24.873899 2.402973 -0.000023 -0.000020 -0.000029 df H 20.197710 24.696829 5.398112 -0.000019 -0.000052 0.000002 df H 19.692272 22.321571 3.050055 0.000052 -0.000005 -0.000049 df H 29.531866 30.013744 6.608555 0.000030 -0.000014 0.000006 df H 30.889391 30.853243 9.593957 0.000021 -0.000049 -0.000041 df H 27.522104 30.515750 9.313477 -0.000009 -0.000027 -0.000022 df H 26.405335 30.378945 18.068758 -0.000025 -0.000006 0.000014 df H 29.726291 31.094421 18.214724 -0.000036 0.000008 -0.000012 df H 28.099061 30.058381 20.998449 -0.000033 -0.000025 -0.000004 df H 23.710068 17.941979 24.614725 -0.000010 -0.000013 0.000026 df H 26.115231 20.308147 24.732058 -0.000012 -0.000009 0.000032 df H 26.118272 18.008053 22.217884 -0.000019 -0.000037 0.000006 df H 32.402409 22.251799 20.191190 -0.000061 0.000008 0.000007 df H 33.356677 19.291359 21.565109 -0.000011 -0.000004 -0.000006 df H 30.159265 20.386946 21.891626 0.000013 -0.000022 0.000010 df H 24.160951 9.765231 22.699019 -0.000034 0.000014 -0.000007 df H 24.649673 13.104118 22.853758 -0.000065 -0.000005 -0.000022 df H 27.114209 10.999565 23.852791 -0.000027 0.000007 -0.000021 df H 26.153212 6.736208 6.235830 -0.000002 0.000016 0.000013 df H 28.990695 8.212905 5.084312 -0.000001 0.000009 0.000000 df H 26.014372 9.836765 4.887044 0.000002 0.000015 -0.000001 df H 30.645788 20.967604 4.880063 -0.000035 0.000003 0.000007 df H 28.338527 18.523241 4.484325 -0.000015 0.000004 -0.000006 df H 31.617377 17.871829 3.868956 -0.000013 -0.000004 0.000011 df H 24.167365 14.579386 5.782216 -0.000021 0.000015 0.000006 df H 22.784201 16.435250 3.314244 -0.000020 -0.000003 -0.000017 df H 23.803949 13.263478 2.660180 -0.000048 0.000017 -0.000021 df H 16.156949 4.924570 8.814797 -0.000002 0.000001 0.000003 df H 17.923027 2.050142 9.218058 0.000007 -0.000019 0.000020 df H 17.864100 3.587334 6.198124 -0.000009 -0.000038 0.000011 df H 24.909153 6.494192 18.213455 0.000047 0.000036 -0.000015 df H 24.039648 3.216111 18.029120 0.000060 0.000036 -0.000012 df H 23.587668 4.925177 20.923676 0.000019 0.000043 -0.000003 df H 21.195586 15.312479 22.247418 -0.000011 0.000034 -0.000022 df H 19.733311 13.894411 24.978391 -0.000036 0.000014 -0.000007 df H 18.587722 16.859333 23.741223 -0.000005 0.000022 -0.000018 df binding energy -20.8381909Ha -567.03627eV -13076.423kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -38.3565216Ha Electrostatic = 5.2737493Ha Exchange-correlation = 7.3488978Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4102387Ha ===================== Total DFT-D energy = -18979.0206010Ha Total Energy Binding E Time Iter Ef -18979.020601Ha -20.8381909Ha 117.9m 15 Df binding energy extrapolated to T=0K -20.8381909 Ha -567.03627 eV Evaluating last optimization step: Predicted energy change = -0.735E-05 Ha Actual energy change = -0.913E-05 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.793469 11.128481 9.200107 2 S 7.618954 11.307836 11.321922 3 Au 8.891408 10.999830 4.562770 4 S 7.585448 11.193392 2.505362 5 Au 9.643853 12.745495 6.891077 6 Au 11.613508 14.028498 8.492053 7 Au 7.348898 13.456716 5.397923 8 Au 7.648000 8.193804 6.697451 9 Au 5.562335 9.246885 8.293068 10 Au 8.233614 5.840663 5.273751 11 Au 12.370220 11.810629 7.039442 12 Au 14.223494 10.489108 8.542496 13 Au 11.804609 14.061986 5.636152 14 Au 14.531746 10.417071 5.733101 15 Au 7.141694 11.037383 6.837151 16 S 4.352694 8.024124 9.960056 17 S 16.341591 9.549289 4.421322 18 Au 12.612512 8.738874 6.961449 19 Au 11.454082 10.181671 9.339450 20 S 12.104829 11.262131 11.451360 21 Au 11.682652 10.391289 4.672080 22 S 12.552219 11.478708 2.669629 23 Au 12.513387 6.455486 8.640811 24 S 11.701650 16.174509 4.469673 25 S 11.159881 15.858831 9.983948 26 Au 10.385527 6.876025 6.919205 27 S 14.226398 5.883140 10.215846 28 Au 12.720774 6.180588 5.782292 29 S 14.700461 5.165792 4.865565 30 S 16.458554 9.914515 9.334103 31 Au 8.225235 5.721215 8.084475 32 S 6.546491 4.068698 8.681993 33 S 6.724095 4.716548 3.771236 34 S 7.069459 15.485765 4.134831 35 Au 9.252770 8.323852 9.172468 36 S 9.073995 7.075435 11.242490 37 Au 9.770903 8.307582 4.531628 38 S 10.471048 7.070044 2.544433 39 Au 7.199880 13.412628 8.235491 40 Au 5.455546 9.459671 5.461003 41 S 3.703605 8.270167 4.312705 42 S 6.575634 15.639193 8.962764 43 Au 5.449203 6.048526 9.321378 44 Au 5.233883 6.519308 4.008254 45 Au 8.859570 15.702217 9.522391 46 Au 9.384510 15.813162 4.333288 47 Au 15.324004 7.927949 9.863758 48 Au 15.481447 7.368508 4.589662 49 Au 10.741449 5.090439 3.799812 50 S 10.978220 2.969132 4.805014 51 Au 10.837452 3.268504 7.128042 52 Au 10.174316 5.214827 10.285316 53 S 10.756945 3.077232 9.465147 54 Au 13.967194 12.850503 3.966300 55 S 15.756693 13.997768 4.990387 56 Au 15.381306 13.946193 7.305560 57 Au 13.638005 12.704588 10.392765 58 S 15.399954 14.074724 9.645732 59 Au 5.606997 11.796133 3.634475 60 S 3.541303 12.473049 4.557740 61 Au 3.790374 12.412550 6.893028 62 Au 5.626254 11.838681 10.181597 63 S 3.589355 12.532260 9.227512 64 Au 9.992892 9.869569 6.938655 65 C 3.415024 8.978184 2.643276 66 C 7.413948 4.913935 2.080098 67 C 5.131647 8.432609 11.574131 68 C 6.996512 3.240678 10.260449 69 C 2.337933 11.265212 9.668225 70 C 3.403954 14.261931 4.166792 71 C 7.349401 9.457230 1.953511 72 C 8.222887 12.856129 12.095658 73 C 5.655871 15.557669 10.550421 74 C 11.342963 15.251467 11.707401 75 C 12.265319 15.995802 2.728821 76 C 6.872397 15.025289 2.364885 77 C 11.159542 12.495595 2.050109 78 C 15.535434 15.774354 4.585253 79 C 14.930780 15.807490 10.020769 80 C 13.193783 10.141497 12.419608 81 C 16.832099 10.752230 10.924861 82 C 13.526433 5.971231 11.910380 83 C 14.373735 4.515386 3.179486 84 C 16.026433 10.019181 2.673867 85 C 12.158410 7.684271 2.162689 86 C 9.447854 2.054936 4.366098 87 C 12.469598 2.676602 9.977301 88 C 10.277514 7.948318 12.310586 89 H 2.790924 8.270446 2.082818 90 H 4.353853 9.157427 2.110794 91 H 2.881289 9.926231 2.782153 92 H 6.646313 4.589740 1.365583 93 H 8.297933 4.267163 2.004225 94 H 7.705197 5.950533 1.880255 95 H 6.223946 8.378083 11.516321 96 H 4.755726 7.716057 12.316048 97 H 4.824970 9.452168 11.842646 98 H 7.736836 2.466825 10.024839 99 H 6.086882 2.781756 10.668733 100 H 7.421352 3.946603 10.981434 101 H 2.221938 11.282623 10.759342 102 H 2.642202 10.266645 9.337235 103 H 1.393983 11.556464 9.190568 104 H 2.479146 14.630758 4.628580 105 H 3.334036 14.360710 3.075960 106 H 4.264477 14.823614 4.547032 107 H 7.007234 8.819266 2.777249 108 H 8.317532 9.092582 1.587106 109 H 6.616847 9.458076 1.136430 110 H 8.336355 13.659527 11.355048 111 H 9.201914 12.622039 12.535010 112 H 7.524842 13.158162 12.887210 113 H 6.082001 14.814262 11.231316 114 H 4.622097 15.278826 10.311325 115 H 5.681049 16.553532 11.010550 116 H 10.888152 15.993837 12.375637 117 H 12.416788 15.165193 11.916263 118 H 10.872597 14.273831 11.846015 119 H 12.084685 16.952096 2.221760 120 H 11.730190 15.193870 2.215327 121 H 13.338489 15.771914 2.734265 122 H 5.864993 14.610498 2.234144 123 H 7.611507 14.279468 2.054485 124 H 6.982020 15.940137 1.768458 125 H 11.550312 13.162701 1.271598 126 H 10.688168 13.068999 2.856558 127 H 10.420702 11.812067 1.614020 128 H 15.627590 15.882589 3.497097 129 H 16.345962 16.326833 5.076903 130 H 14.564070 16.148240 4.928480 131 H 13.973101 16.075845 9.561575 132 H 15.730476 16.454459 9.638817 133 H 14.869383 15.906210 11.111901 134 H 12.546827 9.494487 13.025551 135 H 13.819585 10.746609 13.087642 136 H 13.821195 9.529451 11.757198 137 H 17.146617 11.775145 10.684718 138 H 17.651593 10.208547 11.411764 139 H 15.959596 10.788307 11.584550 140 H 12.785425 5.167537 12.011804 141 H 13.044045 6.934400 12.093688 142 H 14.348221 5.820719 12.622353 143 H 13.839684 3.564648 3.299859 144 H 15.341215 4.346082 2.690502 145 H 13.766213 5.205392 2.586112 146 H 16.217053 11.095578 2.582418 147 H 14.996103 9.802077 2.373003 148 H 16.731195 9.457365 2.047363 149 H 12.788819 7.715079 3.059817 150 H 12.056880 8.697160 1.753822 151 H 12.596507 7.018730 1.407707 152 H 8.549889 2.605970 4.664590 153 H 9.484458 1.084888 4.877986 154 H 9.453275 1.898335 3.279906 155 H 13.181356 3.436578 9.638146 156 H 12.721234 1.701893 9.540600 157 H 12.482056 2.606291 11.072333 158 H 11.216221 8.103015 11.772827 159 H 10.442419 7.352605 13.217995 160 H 9.836199 8.921575 12.563314 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.640E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.066475 Norm of Displacement of Cartesian Coordinates: 0.057240 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 268 -18979.0206010 -0.0000091 0.000177 0.011693 Step 268 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.913416E-05 | 0.100000E-04 | Ha | Yes | <-- DELOC | |F|max | 0.177146E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.116931E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -0.33 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 0.73 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 3 Torsion -0.39 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 4 Torsion 0.70 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Geometry optimization completed successfully in 268 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.793469 11.128481 9.200107 2 S 7.618954 11.307836 11.321922 3 Au 8.891408 10.999830 4.562770 4 S 7.585448 11.193392 2.505362 5 Au 9.643853 12.745495 6.891077 6 Au 11.613508 14.028498 8.492053 7 Au 7.348898 13.456716 5.397923 8 Au 7.648000 8.193804 6.697451 9 Au 5.562335 9.246885 8.293068 10 Au 8.233614 5.840663 5.273751 11 Au 12.370220 11.810629 7.039442 12 Au 14.223494 10.489108 8.542496 13 Au 11.804609 14.061986 5.636152 14 Au 14.531746 10.417071 5.733101 15 Au 7.141694 11.037383 6.837151 16 S 4.352694 8.024124 9.960056 17 S 16.341591 9.549289 4.421322 18 Au 12.612512 8.738874 6.961449 19 Au 11.454082 10.181671 9.339450 20 S 12.104829 11.262131 11.451360 21 Au 11.682652 10.391289 4.672080 22 S 12.552219 11.478708 2.669629 23 Au 12.513387 6.455486 8.640811 24 S 11.701650 16.174509 4.469673 25 S 11.159881 15.858831 9.983948 26 Au 10.385527 6.876025 6.919205 27 S 14.226398 5.883140 10.215846 28 Au 12.720774 6.180588 5.782292 29 S 14.700461 5.165792 4.865565 30 S 16.458554 9.914515 9.334103 31 Au 8.225235 5.721215 8.084475 32 S 6.546491 4.068698 8.681993 33 S 6.724095 4.716548 3.771236 34 S 7.069459 15.485765 4.134831 35 Au 9.252770 8.323852 9.172468 36 S 9.073995 7.075435 11.242490 37 Au 9.770903 8.307582 4.531628 38 S 10.471048 7.070044 2.544433 39 Au 7.199880 13.412628 8.235491 40 Au 5.455546 9.459671 5.461003 41 S 3.703605 8.270167 4.312705 42 S 6.575634 15.639193 8.962764 43 Au 5.449203 6.048526 9.321378 44 Au 5.233883 6.519308 4.008254 45 Au 8.859570 15.702217 9.522391 46 Au 9.384510 15.813162 4.333288 47 Au 15.324004 7.927949 9.863758 48 Au 15.481447 7.368508 4.589662 49 Au 10.741449 5.090439 3.799812 50 S 10.978220 2.969132 4.805014 51 Au 10.837452 3.268504 7.128042 52 Au 10.174316 5.214827 10.285316 53 S 10.756945 3.077232 9.465147 54 Au 13.967194 12.850503 3.966300 55 S 15.756693 13.997768 4.990387 56 Au 15.381306 13.946193 7.305560 57 Au 13.638005 12.704588 10.392765 58 S 15.399954 14.074724 9.645732 59 Au 5.606997 11.796133 3.634475 60 S 3.541303 12.473049 4.557740 61 Au 3.790374 12.412550 6.893028 62 Au 5.626254 11.838681 10.181597 63 S 3.589355 12.532260 9.227512 64 Au 9.992892 9.869569 6.938655 65 C 3.415024 8.978184 2.643276 66 C 7.413948 4.913935 2.080098 67 C 5.131647 8.432609 11.574131 68 C 6.996512 3.240678 10.260449 69 C 2.337933 11.265212 9.668225 70 C 3.403954 14.261931 4.166792 71 C 7.349401 9.457230 1.953511 72 C 8.222887 12.856129 12.095658 73 C 5.655871 15.557669 10.550421 74 C 11.342963 15.251467 11.707401 75 C 12.265319 15.995802 2.728821 76 C 6.872397 15.025289 2.364885 77 C 11.159542 12.495595 2.050109 78 C 15.535434 15.774354 4.585253 79 C 14.930780 15.807490 10.020769 80 C 13.193783 10.141497 12.419608 81 C 16.832099 10.752230 10.924861 82 C 13.526433 5.971231 11.910380 83 C 14.373735 4.515386 3.179486 84 C 16.026433 10.019181 2.673867 85 C 12.158410 7.684271 2.162689 86 C 9.447854 2.054936 4.366098 87 C 12.469598 2.676602 9.977301 88 C 10.277514 7.948318 12.310586 89 H 2.790924 8.270446 2.082818 90 H 4.353853 9.157427 2.110794 91 H 2.881289 9.926231 2.782153 92 H 6.646313 4.589740 1.365583 93 H 8.297933 4.267163 2.004225 94 H 7.705197 5.950533 1.880255 95 H 6.223946 8.378083 11.516321 96 H 4.755726 7.716057 12.316048 97 H 4.824970 9.452168 11.842646 98 H 7.736836 2.466825 10.024839 99 H 6.086882 2.781756 10.668733 100 H 7.421352 3.946603 10.981434 101 H 2.221938 11.282623 10.759342 102 H 2.642202 10.266645 9.337235 103 H 1.393983 11.556464 9.190568 104 H 2.479146 14.630758 4.628580 105 H 3.334036 14.360710 3.075960 106 H 4.264477 14.823614 4.547032 107 H 7.007234 8.819266 2.777249 108 H 8.317532 9.092582 1.587106 109 H 6.616847 9.458076 1.136430 110 H 8.336355 13.659527 11.355048 111 H 9.201914 12.622039 12.535010 112 H 7.524842 13.158162 12.887210 113 H 6.082001 14.814262 11.231316 114 H 4.622097 15.278826 10.311325 115 H 5.681049 16.553532 11.010550 116 H 10.888152 15.993837 12.375637 117 H 12.416788 15.165193 11.916263 118 H 10.872597 14.273831 11.846015 119 H 12.084685 16.952096 2.221760 120 H 11.730190 15.193870 2.215327 121 H 13.338489 15.771914 2.734265 122 H 5.864993 14.610498 2.234144 123 H 7.611507 14.279468 2.054485 124 H 6.982020 15.940137 1.768458 125 H 11.550312 13.162701 1.271598 126 H 10.688168 13.068999 2.856558 127 H 10.420702 11.812067 1.614020 128 H 15.627590 15.882589 3.497097 129 H 16.345962 16.326833 5.076903 130 H 14.564070 16.148240 4.928480 131 H 13.973101 16.075845 9.561575 132 H 15.730476 16.454459 9.638817 133 H 14.869383 15.906210 11.111901 134 H 12.546827 9.494487 13.025551 135 H 13.819585 10.746609 13.087642 136 H 13.821195 9.529451 11.757198 137 H 17.146617 11.775145 10.684718 138 H 17.651593 10.208547 11.411764 139 H 15.959596 10.788307 11.584550 140 H 12.785425 5.167537 12.011804 141 H 13.044045 6.934400 12.093688 142 H 14.348221 5.820719 12.622353 143 H 13.839684 3.564648 3.299859 144 H 15.341215 4.346082 2.690502 145 H 13.766213 5.205392 2.586112 146 H 16.217053 11.095578 2.582418 147 H 14.996103 9.802077 2.373003 148 H 16.731195 9.457365 2.047363 149 H 12.788819 7.715079 3.059817 150 H 12.056880 8.697160 1.753822 151 H 12.596507 7.018730 1.407707 152 H 8.549889 2.605970 4.664590 153 H 9.484458 1.084888 4.877986 154 H 9.453275 1.898335 3.279906 155 H 13.181356 3.436578 9.638146 156 H 12.721234 1.701893 9.540600 157 H 12.482056 2.606291 11.072333 158 H 11.216221 8.103015 11.772827 159 H 10.442419 7.352605 13.217995 160 H 9.836199 8.921575 12.563314 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 117.91m 7074.58s Peak memory usage: 1637676 kB on current thread (from 1621208 to 1659148 kB on other threads) DMol3.pl message: DMol3 job finished in 2 hr 13 min 16 sec.