=============================================================== 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 10:25:28 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-30step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 15.84468057557553 18.71015501977471 17.67382446016702 S 12.84060949398692 18.57827259442519 21.06644506317051 Au 16.86299854732898 21.01466090572621 8.71283697011391 S 14.86422845214483 23.08291423875504 5.24924687856569 Au 18.00057433047720 24.46430288339242 13.25542875400030 Au 22.29810124128648 27.24296291634636 14.76626685073416 Au 13.04349506579318 25.75594768980176 11.77469344263757 Au 14.52800869557023 15.33589134296106 13.12549442652605 Au 9.92039848251152 17.66159880708151 14.45962605311801 Au 15.91631407608606 10.38479322964828 11.70297586443229 Au 23.27391695757432 22.46067782290068 13.33240043601666 Au 26.01079183699420 20.08262650414197 16.97901580534201 Au 21.59424632577167 25.70797339030080 9.71727957110280 Au 27.80641625468879 20.58647988928098 11.99542311242705 Au 13.62032405194423 20.89665637392562 13.14968290202871 S 6.98238690100447 14.58940159257516 15.88147735102730 S 31.55840629031110 18.62004770973406 10.53401137507942 Au 24.18326334887587 16.89160806166749 13.30141134074703 Au 20.18207916938512 21.49931476036269 17.76755876124361 S 21.44185581016710 24.06600719964338 21.23475884952073 Au 21.87720259437900 19.72349580629371 8.78009402176622 S 24.79023255776229 20.52557298826142 5.34284574486064 Au 24.40332722279808 11.74635028141692 14.67670666553957 S 20.42604619851101 28.55909850719520 6.36272209816032 S 21.09172599123575 31.28179478661706 16.29406907369413 Au 19.79312223813551 13.32342093368167 13.20211084192063 S 28.49994070455159 10.75422292353940 16.28761696855748 Au 23.50388548705053 13.26203153644953 9.64027359622645 S 26.70033106043954 12.95972855224097 6.38282978568509 S 28.47233342347100 18.27786930086748 20.34814188751909 Au 16.29224306913407 12.05132602055735 16.74655384649456 S 13.44341554362341 10.75753856329899 20.05021074879591 S 12.36141664927495 8.15096427429146 10.13576048728816 S 12.93045408674277 29.98275073110915 10.29254332545040 Au 20.44272540128064 16.35455590182418 17.74127543551428 S 21.95735055074295 13.82290518698202 21.18358578604157 Au 18.23957890667350 16.05693383158820 8.70231964078375 S 17.56254682613781 13.25358156561038 5.25296567627625 Au 14.21245597600478 24.46068068470193 16.80799345563957 Au 11.77707246798921 17.80845759732025 9.46794857326838 S 9.99433017911814 15.28347628722185 6.09274872613241 S 14.44021929713833 27.49310673452002 20.19418384787329 Au 10.25052106608972 12.61927099223450 17.87875863871196 Au 11.11247162762361 11.79140640536442 8.22316113050574 Au 17.69653656823726 29.39120264549382 18.14796068500688 Au 16.73984892623800 29.29832363824085 8.41486246784534 Au 28.50079300693876 14.56543369157499 18.22009469270970 Au 29.09779025389579 15.70687005102601 8.55112532748547 Au 19.72448209971176 10.01529498216252 7.13780869416080 S 21.83767088255721 6.72771309939411 8.99823099865056 Au 20.80863758919831 7.05139007471408 13.16685489434913 Au 20.91511770937359 10.15408640874147 19.22377182233714 S 19.91739090779455 6.39876823471099 17.32149814642018 Au 26.35217582767455 24.01205544696521 7.37492066051005 S 28.07444999292475 27.47741773123235 9.25558686398367 Au 28.21292551020793 26.48276420636820 13.47037857738374 Au 25.24528437988433 25.03584974865286 19.42931946645349 S 29.04416612303593 26.06816570794020 17.70244623693836 Au 10.95908953681646 22.77553507978843 7.06983580858316 S 7.03652729181360 22.51890773411212 8.80629662406467 Au 7.67851236612626 23.14818917557211 13.04649743620441 Au 10.21671843318163 21.34560593401880 19.11678092808754 S 7.46875919321052 24.08191659035064 17.27260114278527 Au 18.90506911073503 18.89588343361063 13.22772905775329 C 6.61839297218655 15.85593552926297 6.25512470198008 C 13.35037346056475 5.97368571337577 7.67836840112088 C 4.96015224093244 15.96071572929497 18.28815535606584 C 13.20358397981110 7.35764266589237 19.79173695739204 C 4.24945450050738 23.64484489058802 18.34161485398570 C 4.89817795078790 24.91663388161915 7.63659858082460 C 15.00469905912282 20.89358216746548 2.64632398451729 C 14.37217834362568 20.12618012007557 23.68560490927324 C 11.61147547096902 29.39395204771732 19.92434189117957 C 23.23119745163448 32.27052763134598 18.78621859201198 C 22.52101386222432 31.24281994495898 6.66197501904970 C 10.56990483876673 30.29232203852117 7.82539583807791 C 22.82358014386359 21.58879868376977 2.79472454560963 C 31.25516369458894 28.12337279321100 8.17651361527604 C 30.27153446533114 29.03600736466182 18.87723722625585 C 21.98595744592106 21.92070755742379 23.81729668960264 C 31.54363406308653 19.76525989883010 20.16379855789512 C 28.18160800888366 8.29116335786091 18.66609728160274 C 27.89744906565806 9.75803397541170 6.62263408263915 C 33.03538282869683 20.56567356811806 8.12899024789221 C 19.45671465979162 14.47051581534206 2.70344489672419 C 20.80256906822942 3.70365273674026 7.78956372245953 C 21.81965558861515 3.83348986993073 18.53606156465270 C 19.76499812640836 14.39700911625123 23.72613801153510 H 5.66658108059252 14.39373442118759 5.12656474548242 H 6.34941983219660 17.73587501587852 5.41603424808709 H 5.89740924837272 15.85732131078385 8.19805243018980 H 11.61078173739072 5.38616221150391 6.70569140843281 H 14.21831751149175 4.30878173599535 8.56214197914964 H 14.62041580041526 6.81484430999612 6.27197089984737 H 5.98096747064226 17.03327358026885 19.73675488445656 H 4.01381918315973 14.36285172694742 19.21957220838052 H 3.51778100229557 17.13890440650095 17.37230906278475 H 14.92757296569507 6.42457493749653 20.47062496252153 H 12.78974383414623 6.75232390033981 17.85398209933647 H 11.62328734206329 6.83797737723742 21.03627770774742 H 4.15818048300579 23.71499379390886 20.41524900830064 H 3.48215549421389 21.85493210585553 17.65069175008396 H 3.16697608437525 25.21498387246876 17.51848107174762 H 3.03409650535162 24.43402499032938 8.41574908954866 H 4.84508359897799 24.87518310945374 5.56061832018712 H 5.45138903778356 26.79327994220570 8.30720809075325 H 14.18104077395012 19.06796031474151 3.16232130720471 H 16.94793439695117 20.64091960514941 1.97647858534727 H 13.87290592484449 21.74947449947895 1.13291093184771 H 15.38571650636925 21.82446362257443 23.07977989365070 H 15.73575186167106 18.73964581922998 24.39851015783766 H 12.99131447026403 20.57794042479200 25.17014454168176 H 11.91916460171191 30.99696719025830 21.20749630739767 H 9.93382306099868 28.34435432002923 20.54813733675623 H 11.32856110703851 30.09414968366585 17.99503338891705 H 22.28555658353381 33.84205347189150 19.76314577528666 H 24.98462392591000 32.97782658973114 17.93098796082925 H 23.63609159602910 30.79750161455744 20.18671855851582 H 22.56931711013130 31.97559550688043 8.59889784392053 H 21.73445640187799 32.68502256333372 5.39029514458448 H 24.44216115513794 30.77682574874783 6.03558568815073 H 8.68802368123446 30.38195241192348 8.69622643243275 H 10.64871637514591 28.80200581570471 6.38667403286446 H 10.95975473553027 32.10606635027829 6.89138683143004 H 21.91154406946355 19.98440210229855 1.86440742508256 H 23.82876663554159 22.57257771728668 1.26944475364773 H 21.44250681325826 22.86623318435617 3.64190760423427 H 31.30631148676065 28.25433304543960 6.10435031984185 H 32.56499213552301 26.66574704845547 8.83560553927014 H 31.78099260090057 29.94447579865433 9.02530263686102 H 29.13173842028195 30.61938502511189 18.19668437618969 H 32.19160948417773 29.19685208031260 18.10187832261049 H 30.32793575660155 29.02470735612411 20.95310519747726 H 20.22116630045929 21.03837428140433 24.44823208172819 H 22.76491477172282 23.07298664948479 25.35572508633813 H 23.36505437811268 20.47189305378908 23.29078023100688 H 31.47239250878186 21.73207715920785 20.81737339245222 H 32.32693048353018 19.68397677642395 18.24823132009297 H 32.74483844420308 18.66880359240141 21.45562975177161 H 28.13535297276260 6.53285784127724 17.56068198770588 H 26.45071231022861 8.47174702255715 19.79402357891562 H 29.85580487322074 8.30948219284125 19.89909559612502 H 28.19012720228050 9.15370913966048 8.58402377935509 H 29.68030585492477 9.65856544213827 5.55973451984490 H 26.43986375726216 8.57122303725631 5.74243566612790 H 34.04776416535736 22.12771047018036 9.04669041163478 H 31.72493388674099 21.28343378576952 6.69185173081531 H 34.41824174828959 19.34014959852085 7.18054659469474 H 21.43314049910329 14.66640388626501 3.28284952667126 H 18.71953462248378 16.28238875777377 2.02241371729155 H 19.33024071753923 13.06779646188044 1.17995442973827 H 18.76657939971893 3.46985718115887 8.05005872713217 H 21.78731631615456 2.16431413829887 8.77813214022859 H 21.26104566179477 3.67176512583108 5.76557849758408 H 23.83108578303123 4.22920028361886 18.28464030673635 H 21.35070284285190 2.06724900028518 17.54622250448583 H 21.38324447663459 3.66933584888233 20.55847033086180 H 20.25631387979643 16.27432971079865 24.44854382417785 H 20.01038946290164 12.98022012439996 25.22470182308161 H 17.81419643855910 14.41466804186119 23.03847584549081 $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 -30.892794 7 39 9 40 34.988456 40 9 31 10 -30.969147 10 31 23 28 34.832196 28 23 12 14 -31.017329 14 12 6 13 34.925631 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 8.384644 9.900988 9.352585 2 S 6.794958 9.831198 11.147883 3 Au 8.923515 11.120480 4.610635 4 S 7.865811 12.214952 2.777782 5 Au 9.525494 12.945952 7.014471 6 Au 11.799647 14.416355 7.813972 7 Au 6.902320 13.629461 6.230899 8 Au 7.687891 8.115404 6.945713 9 Au 5.249649 9.346116 7.651705 10 Au 8.422551 5.495396 6.192948 11 Au 12.316026 11.885679 7.055202 12 Au 13.764318 10.627268 8.984908 13 Au 11.427183 13.604074 5.142163 14 Au 14.714522 10.893896 6.347705 15 Au 7.207565 11.058034 6.958513 16 S 3.694920 7.720379 8.404116 17 S 16.699989 9.853305 5.574359 18 Au 12.797232 8.938654 7.038804 19 Au 10.679896 11.376947 9.402187 20 S 11.346541 12.735183 11.236950 21 Au 11.576917 10.437224 4.646226 22 S 13.118426 10.861665 2.827312 23 Au 12.913685 6.215901 7.766579 24 S 10.808998 15.112824 3.367008 25 S 11.161261 16.553613 8.622450 26 Au 10.474069 7.050451 6.986256 27 S 15.081519 5.690890 8.619036 28 Au 12.437721 7.017965 5.101413 29 S 14.129207 6.857993 3.377648 30 S 15.066910 9.672232 10.767773 31 Au 8.621484 6.377287 8.861895 32 S 7.113949 5.692644 10.610115 33 S 6.541380 4.313305 5.363613 34 S 6.842502 15.866188 5.446579 35 Au 10.817824 8.654458 9.388279 36 S 11.619330 7.314766 11.209871 37 Au 9.651969 8.496963 4.605069 38 S 9.293700 7.013493 2.779750 39 Au 7.520908 12.944035 8.894407 40 Au 6.232158 9.423830 5.010223 41 S 5.288772 8.087667 3.224144 42 S 7.641435 14.548726 10.686302 43 Au 5.424342 6.677831 9.461032 44 Au 5.880467 6.239744 4.351509 45 Au 9.364604 15.553155 9.603487 46 Au 8.858347 15.504005 4.452953 47 Au 15.081970 7.707696 9.641659 48 Au 15.397887 8.311718 4.525061 49 Au 10.437746 5.299866 3.777166 50 S 11.555998 3.560152 4.761659 51 Au 11.011457 3.731435 6.967600 52 Au 11.067804 5.373311 10.172782 53 S 10.539829 3.386082 9.166142 54 Au 13.944971 12.706633 3.902640 55 S 14.856359 14.540423 4.897846 56 Au 14.929637 14.014075 7.128217 57 Au 13.359229 13.248401 10.281553 58 S 15.369511 13.794679 9.367731 59 Au 5.799300 12.052294 3.741196 60 S 3.723570 11.916493 4.660091 61 Au 4.063294 12.249494 6.903909 62 Au 5.406455 11.295608 10.116165 63 S 3.952297 12.743601 9.140267 64 Au 10.004132 9.999271 6.999813 65 C 3.502303 8.390600 3.310069 66 C 7.064713 3.161138 4.063218 67 C 2.624800 8.446047 9.677675 68 C 6.987036 3.893497 10.473336 69 C 2.248714 12.512313 9.705965 70 C 2.592004 13.185315 4.041114 71 C 7.940145 11.056408 1.400374 72 C 7.605429 10.650316 12.533882 73 C 6.144528 15.554610 10.543508 74 C 12.293420 17.076828 9.941239 75 C 11.917607 16.532988 3.525365 76 C 5.593353 16.030006 4.141021 77 C 12.077718 11.424300 1.478905 78 C 16.539520 14.882248 4.326825 79 C 16.019006 15.365193 9.989404 80 C 11.634468 11.599939 12.603571 81 C 16.692172 10.459325 10.670223 82 C 14.913065 4.387495 9.877673 83 C 14.762694 5.163729 3.504547 84 C 17.481572 10.882886 4.301676 85 C 10.296050 7.657467 1.430601 86 C 11.008245 1.959889 4.122060 87 C 11.546464 2.028595 9.808861 88 C 10.459187 7.618569 12.555332 89 H 2.998626 7.616836 2.712861 90 H 3.359968 9.385421 2.866042 91 H 3.120775 8.391333 4.338223 92 H 6.144161 2.850234 3.548499 93 H 7.524010 2.280109 4.530890 94 H 7.736791 3.606260 3.318984 95 H 3.164992 9.013620 10.444241 96 H 2.124022 7.600494 10.170560 97 H 1.861530 9.069518 9.193030 98 H 7.899331 3.399739 10.832588 99 H 6.768041 3.573176 9.447920 100 H 6.150779 3.618502 11.131919 101 H 2.200414 12.549434 10.803285 102 H 1.842677 11.565132 9.340344 103 H 1.675892 13.343195 9.270381 104 H 1.605575 12.929929 4.453423 105 H 2.563908 13.163380 2.942552 106 H 2.884751 14.178393 4.395985 107 H 7.504284 10.090330 1.673428 108 H 8.968461 10.922704 1.045907 109 H 7.341226 11.509326 0.599511 110 H 8.141771 11.549009 12.213294 111 H 8.327001 9.916594 12.911136 112 H 6.874708 10.889377 13.319467 113 H 6.307350 16.402889 11.222524 114 H 5.256753 14.999186 10.873606 115 H 5.994816 15.925138 9.522562 116 H 11.793009 17.908443 10.458206 117 H 13.221294 17.451114 9.488670 118 H 12.507681 16.297336 10.682351 119 H 11.943168 16.920756 4.550341 120 H 11.501379 17.296169 2.852421 121 H 12.934235 16.286395 3.193894 122 H 4.597504 16.077437 4.601845 123 H 5.635058 15.241365 3.379682 124 H 5.799652 16.989799 3.646765 125 H 11.595090 10.575290 0.986602 126 H 12.609640 11.944894 0.671761 127 H 11.346886 12.100289 1.927215 128 H 16.566587 14.951549 3.230283 129 H 17.232652 14.110906 4.675601 130 H 16.817777 15.845934 4.775984 131 H 15.415852 16.203081 9.629271 132 H 17.035066 15.450309 9.579101 133 H 16.048852 15.359214 11.087906 134 H 10.700580 11.133028 12.937447 135 H 12.046674 12.209699 13.417672 136 H 12.364254 10.833259 12.324950 137 H 16.654473 11.500120 11.016080 138 H 17.106675 10.416312 9.656548 139 H 17.327822 9.879105 11.353830 140 H 14.888588 3.457039 9.292713 141 H 13.997114 4.483055 10.474546 142 H 15.799012 4.397189 10.530148 143 H 14.917573 4.843934 4.542470 144 H 15.706141 5.111093 2.942085 145 H 13.991373 4.535696 3.038766 146 H 18.017301 11.709480 4.787302 147 H 16.788112 11.262708 3.541175 148 H 18.213349 10.234366 3.799782 149 H 11.341930 7.761127 1.737209 150 H 9.905951 8.616269 1.070215 151 H 10.229123 6.915180 0.624405 152 H 9.930846 1.836169 4.259908 153 H 11.529351 1.145306 4.645187 154 H 11.250861 1.943014 3.051013 155 H 12.610868 2.237996 9.675815 156 H 11.298305 1.093941 9.285061 157 H 11.315526 1.941729 10.879074 158 H 10.719180 8.612004 12.937612 159 H 10.589042 6.868837 13.348337 160 H 9.426867 7.627914 12.191436 ---------------------------------------------------------------------- internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) scale atom vdw radii 1.50000000000000 1 Schmidt-Orthogonalized Set of 468 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 468 There are : 474 degrees of freedom There are likely: 1335 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 -18981.156153Ha -22.9737432Ha 1.36E-01 0.0m 1 Ef -18979.162375Ha -20.9799645Ha 8.39E-02 0.1m 2 Ef -18978.682446Ha -20.5000356Ha 4.96E-02 0.1m 3 Ef -18978.623204Ha -20.4407944Ha 2.94E-02 0.1m 4 Ef -18978.570831Ha -20.3884207Ha 1.03E-02 0.1m 5 Ef -18978.563053Ha -20.3806425Ha 3.35E-03 0.1m 6 Ef -18978.562089Ha -20.3796788Ha 1.72E-03 0.2m 7 Ef -18978.561804Ha -20.3793939Ha 7.49E-04 0.2m 8 Ef -18978.561681Ha -20.3792707Ha 3.84E-04 0.2m 9 Ef -18978.561625Ha -20.3792149Ha 2.04E-04 0.2m 10 Ef -18978.561597Ha -20.3791867Ha 6.72E-05 0.2m 11 Ef -18978.561596Ha -20.3791858Ha 3.07E-05 0.3m 12 Ef -18978.561595Ha -20.3791853Ha 1.64E-05 0.3m 13 Ef -18978.561595Ha -20.3791850Ha 9.81E-06 0.3m 14 Ef -18978.561594Ha -20.3791841Ha 5.49E-06 0.3m 15 Ef -18978.561593Ha -20.3791834Ha 2.47E-06 0.3m 16 Ef -18978.561593Ha -20.3791833Ha 1.44E-06 0.4m 17 Ef -18978.561593Ha -20.3791833Ha 8.01E-07 0.4m 18 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15976Ha -4.347eV Energy of Lowest Unoccupied Molecular Orbital: -0.11103Ha -3.021eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.844681 18.710155 17.673824 0.009870 0.003243 0.002804 df S 12.840609 18.578273 21.066445 -0.001220 0.020438 -0.003057 df Au 16.862999 21.014661 8.712837 0.004747 -0.008719 -0.003865 df S 14.864228 23.082914 5.249247 -0.016487 -0.013697 0.001408 df Au 18.000574 24.464303 13.255429 -0.001172 0.006412 0.000006 df Au 22.298101 27.242963 14.766267 -0.002882 -0.002661 -0.000824 df Au 13.043495 25.755948 11.774693 0.003738 -0.001502 0.000188 df Au 14.528009 15.335891 13.125494 -0.004786 -0.003988 0.000066 df Au 9.920398 17.661599 14.459626 0.003759 -0.001727 -0.000417 df Au 15.916314 10.384793 11.702976 -0.001075 0.004121 0.000248 df Au 23.273917 22.460678 13.332400 0.002337 0.001467 0.000336 df Au 26.010792 20.082627 16.979016 0.000797 0.001064 -0.005634 df Au 21.594246 25.707973 9.717280 0.000875 0.000204 0.006430 df Au 27.806416 20.586480 11.995423 -0.003443 -0.002847 0.000617 df Au 13.620324 20.896656 13.149683 -0.002479 0.001213 0.000181 df S 6.982387 14.589402 15.881477 0.011309 -0.006156 0.013290 df S 31.558406 18.620048 10.534011 -0.009235 -0.010242 -0.014309 df Au 24.183263 16.891608 13.301411 0.005801 -0.002167 -0.000092 df Au 20.182079 21.499315 17.767559 -0.002094 -0.009041 0.003661 df S 21.441856 24.066007 21.234759 0.019647 -0.009453 -0.001251 df Au 21.877203 19.723496 8.780094 -0.011398 -0.000410 -0.001070 df S 24.790233 20.525573 5.342846 -0.009888 0.020697 0.001162 df Au 24.403327 11.746350 14.676707 -0.001969 0.003716 -0.000433 df S 20.426046 28.559099 6.362722 -0.013909 0.015671 0.012856 df S 21.091726 31.281795 16.294069 -0.011783 -0.006949 0.012839 df Au 19.793122 13.323421 13.202111 0.000142 -0.002441 -0.000085 df S 28.499941 10.754223 16.287617 -0.001129 0.013423 0.013424 df Au 23.503885 13.262032 9.640274 -0.000662 -0.000724 0.005809 df S 26.700331 12.959729 6.382830 0.018908 0.006341 0.014741 df S 28.472333 18.277869 20.348142 0.012613 -0.017834 -0.013662 df Au 16.292243 12.051326 16.746554 0.000385 -0.000863 -0.005736 df S 13.443416 10.757539 20.050211 -0.020290 -0.002599 -0.013580 df S 12.361417 8.150964 10.135760 -0.003894 0.013375 -0.014144 df S 12.930454 29.982751 10.292543 0.013231 -0.003112 -0.013382 df Au 20.442725 16.354556 17.741275 -0.007111 0.007554 0.002220 df S 21.957351 13.822905 21.183586 -0.017486 -0.010664 -0.002717 df Au 18.239579 16.056934 8.702320 0.003983 0.008928 -0.003446 df S 17.562547 13.253582 5.252966 0.020328 -0.005771 0.001296 df Au 14.212456 24.460681 16.807993 -0.000700 -0.000401 -0.005305 df Au 11.777072 17.808458 9.467949 -0.000551 0.001302 0.006578 df S 9.994330 15.283476 6.092749 -0.004453 -0.021306 0.013821 df S 14.440219 27.493107 20.194184 0.008499 0.018827 -0.012833 df Au 10.250521 12.619271 17.878759 0.003787 0.001458 -0.000588 df Au 11.112472 11.791406 8.223161 0.001417 0.008053 -0.001140 df Au 17.696537 29.391203 18.147961 -0.000465 -0.003924 -0.000908 df Au 16.739849 29.298324 8.414862 0.001395 -0.003529 0.001349 df Au 28.500793 14.565434 18.220095 -0.003064 0.000859 -0.002604 df Au 29.097790 15.706870 8.551125 -0.006655 -0.002412 -0.001285 df Au 19.724482 10.015295 7.137809 0.003033 0.002085 0.001542 df S 21.837671 6.727713 8.998231 -0.022764 0.002291 0.006843 df Au 20.808638 7.051390 13.166855 -0.000617 0.002317 0.000845 df Au 20.915118 10.154086 19.223772 -0.002510 0.004392 -0.000280 df S 19.917391 6.398768 17.321498 0.021174 0.008947 -0.006952 df Au 26.352176 24.012055 7.374921 -0.003556 0.004580 0.003083 df S 28.074450 27.477418 9.255587 0.009228 -0.020046 0.005737 df Au 28.212926 26.482764 13.470379 -0.001750 -0.001398 -0.000264 df Au 25.245284 25.035850 19.429319 0.003130 -0.003639 -0.002575 df S 29.044166 26.068166 17.702446 -0.017769 0.012625 -0.005897 df Au 10.959090 22.775535 7.069836 -0.002116 -0.004357 0.002518 df S 7.036527 22.518908 8.806297 0.013213 0.017295 0.005191 df Au 7.678512 23.148189 13.046497 0.001755 -0.001056 0.000292 df Au 10.216718 21.345606 19.116781 0.003602 0.002613 -0.001485 df S 7.468759 24.081917 17.272601 -0.000613 -0.022722 -0.004754 df Au 18.905069 18.895883 13.227729 -0.000301 0.000222 -0.000255 df C 6.618393 15.855936 6.255125 0.004913 -0.000446 -0.000172 df C 13.350373 5.973686 7.678368 0.004736 0.004719 0.009742 df C 4.960152 15.960716 18.288155 0.006620 0.004333 -0.008945 df C 13.203584 7.357643 19.791737 0.009643 0.008854 -0.000310 df C 4.249455 23.644845 18.341615 0.007622 0.003597 0.002808 df C 4.898178 24.916634 7.636599 0.003394 -0.008326 -0.001981 df C 15.004699 20.893582 2.646324 0.007932 0.006708 0.008690 df C 14.372178 20.126180 23.685605 -0.007053 -0.003900 -0.005299 df C 11.611475 29.393952 19.924342 0.002958 -0.012512 -0.000280 df C 23.231197 32.270528 18.786219 0.000751 -0.007094 -0.009786 df C 22.521014 31.242820 6.661975 0.001379 -0.013156 0.000518 df C 10.569905 30.292322 7.825396 0.001605 -0.007252 0.009663 df C 22.823580 21.588799 2.794725 0.011282 -0.010416 0.008559 df C 31.255164 28.123373 8.176514 -0.008860 0.001557 -0.002763 df C 30.271534 29.036007 18.877237 -0.000808 -0.008512 0.002548 df C 21.985957 21.920708 23.817297 -0.010032 0.004779 -0.008157 df C 31.543634 19.765260 20.163799 -0.012128 0.004150 -0.000735 df C 28.181608 8.291163 18.666097 -0.001050 0.005310 -0.001356 df C 27.897449 9.758034 6.622634 -0.002269 0.004611 -0.000531 df C 33.035383 20.565674 8.128990 -0.006774 0.001452 0.009726 df C 19.456715 14.470516 2.703445 -0.010522 0.003674 0.008468 df C 20.802569 3.703653 7.789564 0.008716 0.005354 0.002665 df C 21.819656 3.833490 18.536062 -0.009630 0.002670 -0.002567 df C 19.764998 14.397009 23.726138 0.006957 -0.003333 -0.004526 df H 5.666581 14.393734 5.126565 0.000361 -0.001911 -0.000541 df H 6.349420 17.735875 5.416034 0.003104 0.001546 -0.000308 df H 5.897409 15.857321 8.198052 -0.000867 0.000448 0.000085 df H 11.610782 5.386162 6.705691 -0.000924 0.002079 0.000510 df H 14.218318 4.308782 8.562142 -0.000935 -0.001686 -0.000884 df H 14.620416 6.814844 6.271971 -0.001997 -0.001362 -0.003007 df H 5.980967 17.033274 19.736755 -0.002240 -0.002359 0.002538 df H 4.013819 14.362852 19.219572 0.001760 -0.000792 -0.000672 df H 3.517781 17.138904 17.372309 -0.002313 -0.000658 0.001077 df H 14.927573 6.424575 20.470625 -0.002044 -0.004513 0.001031 df H 12.789744 6.752324 17.853982 -0.001306 -0.000048 -0.000091 df H 11.623287 6.837977 21.036278 0.000021 0.003406 0.001418 df H 4.158180 23.714994 20.415249 -0.002112 -0.000596 0.001685 df H 3.482155 21.854932 17.650692 0.001707 0.001781 -0.001762 df H 3.166976 25.214984 17.518481 0.001072 0.000993 -0.001976 df H 3.034097 24.434025 8.415749 0.000060 -0.001353 0.001912 df H 4.845084 24.875183 5.560618 -0.000939 0.001387 -0.001927 df H 5.451389 26.793280 8.307208 0.000102 -0.001646 0.001886 df H 14.181041 19.067960 3.162321 -0.000370 0.002508 0.000071 df H 16.947934 20.640920 1.976479 -0.001707 -0.002282 -0.003336 df H 13.872906 21.749474 1.132911 -0.000372 0.001909 0.002273 df H 15.385717 21.824464 23.079780 0.001031 -0.002657 -0.000535 df H 15.735752 18.739646 24.398510 -0.000930 -0.000470 -0.002982 df H 12.991314 20.577940 25.170145 -0.000233 0.000181 0.001939 df H 11.919165 30.996967 21.207496 0.002830 -0.001644 0.001188 df H 9.933823 28.344354 20.548137 -0.003056 0.003729 0.001052 df H 11.328561 30.094150 17.995033 0.000656 0.001085 -0.000062 df H 22.285557 33.842053 19.763146 -0.001840 -0.000931 -0.000511 df H 24.984624 32.977827 17.930988 0.000383 0.002120 0.001138 df H 23.636092 30.797502 20.186719 -0.000553 0.002775 0.003085 df H 22.569317 31.975596 8.598898 -0.001002 0.000669 -0.000134 df H 21.734456 32.685023 5.390295 -0.001926 -0.002221 -0.001514 df H 24.442161 30.776826 6.035586 0.001394 0.004736 -0.001094 df H 8.688024 30.381952 8.696226 -0.001294 0.002012 -0.001036 df H 10.648716 28.802006 6.386674 -0.000195 0.002971 -0.002933 df H 10.959755 32.106066 6.891387 0.002326 -0.000495 0.000607 df H 21.911544 19.984402 1.864407 0.003445 0.005466 -0.005434 df H 23.828767 22.572578 1.269445 -0.007529 -0.002636 -0.005348 df H 21.442507 22.866233 3.641908 0.006714 -0.002038 0.006304 df H 31.306311 28.254333 6.104350 0.002062 0.000351 -0.001594 df H 32.564992 26.665747 8.835606 -0.001679 0.000773 0.001949 df H 31.780993 29.944476 9.025303 -0.001117 0.000475 0.001802 df H 29.131738 30.619385 18.196684 0.000835 -0.002373 -0.001776 df H 32.191609 29.196852 18.101878 0.000322 -0.001309 -0.002173 df H 30.327936 29.024707 20.953105 0.000448 0.001928 0.001838 df H 20.221166 21.038374 24.448232 0.002049 -0.001756 0.003058 df H 22.764915 23.072987 25.355725 -0.000116 0.001864 -0.002587 df H 23.365054 20.471893 23.290780 -0.000289 0.002651 -0.000442 df H 31.472393 21.732077 20.817373 0.004639 0.000314 0.001197 df H 32.326930 19.683977 18.248231 0.000303 -0.001240 0.000163 df H 32.744838 18.668804 21.455630 -0.002845 -0.001630 0.001342 df H 28.135353 6.532858 17.560682 0.000276 0.001344 -0.003986 df H 26.450712 8.471747 19.794024 -0.000411 -0.001463 0.000610 df H 29.855805 8.309482 19.899096 0.001472 0.000218 0.001019 df H 28.190127 9.153709 8.584024 0.000125 -0.001066 0.000244 df H 29.680306 9.658565 5.559735 0.001548 0.001256 -0.000596 df H 26.439864 8.571223 5.742436 -0.002808 0.002045 -0.000294 df H 34.047764 22.127710 9.046690 0.002008 0.000255 -0.001109 df H 31.724934 21.283434 6.691852 0.002740 -0.000781 -0.003060 df H 34.418242 19.340150 7.180547 -0.001805 -0.001773 0.000657 df H 21.433140 14.666404 3.282850 -0.001960 -0.002191 0.000468 df H 18.719535 16.282389 2.022414 0.002556 -0.000306 -0.003304 df H 19.330241 13.067796 1.179954 -0.001353 -0.001211 0.002246 df H 18.766579 3.469857 8.050059 0.001878 0.001080 0.001200 df H 21.787316 2.164314 8.778132 -0.001723 -0.003132 0.000170 df H 21.261046 3.671765 5.765578 0.000083 0.001318 -0.000608 df H 23.831086 4.229200 18.284640 -0.002290 0.000592 -0.001134 df H 21.350703 2.067249 17.546223 0.002528 -0.002580 -0.000408 df H 21.383244 3.669336 20.558470 -0.000636 0.001605 0.000883 df H 20.256314 16.274330 24.448544 0.000943 -0.000519 -0.002541 df H 20.010389 12.980220 25.224702 0.000045 -0.000328 0.001700 df H 17.814196 14.414668 23.038476 0.002084 0.001893 -0.001176 df binding energy -20.7800980Ha -565.45548eV -13039.969kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8176217Ha Electrostatic = -1.5030985Ha Exchange-correlation = 7.6356145Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009146Ha ===================== Total DFT-D energy = -18978.9625081Ha Total Energy Binding E Time Iter Ef -18978.962508Ha -20.7800980Ha 0.5m 19 Df binding energy extrapolated to T=0K -20.7800980 Ha -565.45548 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.384644 9.900988 9.352585 2 S 6.794958 9.831198 11.147883 3 Au 8.923515 11.120480 4.610635 4 S 7.865811 12.214952 2.777782 5 Au 9.525494 12.945952 7.014471 6 Au 11.799647 14.416355 7.813972 7 Au 6.902320 13.629461 6.230899 8 Au 7.687891 8.115404 6.945713 9 Au 5.249649 9.346116 7.651705 10 Au 8.422551 5.495396 6.192948 11 Au 12.316026 11.885679 7.055202 12 Au 13.764318 10.627268 8.984908 13 Au 11.427183 13.604074 5.142163 14 Au 14.714522 10.893896 6.347705 15 Au 7.207565 11.058034 6.958513 16 S 3.694920 7.720379 8.404116 17 S 16.699989 9.853305 5.574359 18 Au 12.797232 8.938654 7.038804 19 Au 10.679896 11.376947 9.402187 20 S 11.346541 12.735183 11.236950 21 Au 11.576917 10.437224 4.646226 22 S 13.118426 10.861665 2.827312 23 Au 12.913685 6.215901 7.766579 24 S 10.808998 15.112824 3.367008 25 S 11.161261 16.553613 8.622450 26 Au 10.474069 7.050451 6.986256 27 S 15.081519 5.690890 8.619036 28 Au 12.437721 7.017965 5.101413 29 S 14.129207 6.857993 3.377648 30 S 15.066910 9.672232 10.767773 31 Au 8.621484 6.377287 8.861895 32 S 7.113949 5.692644 10.610115 33 S 6.541380 4.313305 5.363613 34 S 6.842502 15.866188 5.446579 35 Au 10.817824 8.654458 9.388279 36 S 11.619330 7.314766 11.209871 37 Au 9.651969 8.496963 4.605069 38 S 9.293700 7.013493 2.779750 39 Au 7.520908 12.944035 8.894407 40 Au 6.232158 9.423830 5.010223 41 S 5.288772 8.087667 3.224144 42 S 7.641435 14.548726 10.686302 43 Au 5.424342 6.677831 9.461032 44 Au 5.880467 6.239744 4.351509 45 Au 9.364604 15.553155 9.603487 46 Au 8.858347 15.504005 4.452953 47 Au 15.081970 7.707696 9.641659 48 Au 15.397887 8.311718 4.525061 49 Au 10.437746 5.299866 3.777166 50 S 11.555998 3.560152 4.761659 51 Au 11.011457 3.731435 6.967600 52 Au 11.067804 5.373311 10.172782 53 S 10.539829 3.386082 9.166142 54 Au 13.944971 12.706633 3.902640 55 S 14.856359 14.540423 4.897846 56 Au 14.929637 14.014075 7.128217 57 Au 13.359229 13.248401 10.281553 58 S 15.369511 13.794679 9.367731 59 Au 5.799300 12.052294 3.741196 60 S 3.723570 11.916493 4.660091 61 Au 4.063294 12.249494 6.903909 62 Au 5.406455 11.295608 10.116165 63 S 3.952297 12.743601 9.140267 64 Au 10.004132 9.999271 6.999813 65 C 3.502303 8.390600 3.310069 66 C 7.064713 3.161138 4.063218 67 C 2.624800 8.446047 9.677675 68 C 6.987036 3.893497 10.473336 69 C 2.248714 12.512313 9.705965 70 C 2.592004 13.185315 4.041114 71 C 7.940145 11.056408 1.400374 72 C 7.605429 10.650316 12.533882 73 C 6.144528 15.554610 10.543508 74 C 12.293420 17.076828 9.941239 75 C 11.917607 16.532988 3.525365 76 C 5.593353 16.030006 4.141021 77 C 12.077718 11.424300 1.478905 78 C 16.539520 14.882248 4.326825 79 C 16.019006 15.365193 9.989404 80 C 11.634468 11.599939 12.603571 81 C 16.692172 10.459325 10.670223 82 C 14.913065 4.387495 9.877673 83 C 14.762694 5.163729 3.504547 84 C 17.481572 10.882886 4.301676 85 C 10.296050 7.657467 1.430601 86 C 11.008245 1.959889 4.122060 87 C 11.546464 2.028595 9.808861 88 C 10.459187 7.618569 12.555332 89 H 2.998626 7.616836 2.712861 90 H 3.359968 9.385421 2.866042 91 H 3.120775 8.391333 4.338223 92 H 6.144161 2.850234 3.548499 93 H 7.524010 2.280109 4.530890 94 H 7.736791 3.606260 3.318984 95 H 3.164992 9.013620 10.444241 96 H 2.124022 7.600494 10.170560 97 H 1.861530 9.069518 9.193030 98 H 7.899331 3.399739 10.832588 99 H 6.768041 3.573176 9.447920 100 H 6.150779 3.618502 11.131919 101 H 2.200414 12.549434 10.803285 102 H 1.842677 11.565132 9.340344 103 H 1.675892 13.343195 9.270381 104 H 1.605575 12.929929 4.453423 105 H 2.563908 13.163380 2.942552 106 H 2.884751 14.178393 4.395985 107 H 7.504284 10.090330 1.673428 108 H 8.968461 10.922704 1.045907 109 H 7.341226 11.509326 0.599511 110 H 8.141771 11.549009 12.213294 111 H 8.327001 9.916594 12.911136 112 H 6.874708 10.889377 13.319467 113 H 6.307350 16.402889 11.222524 114 H 5.256753 14.999186 10.873606 115 H 5.994816 15.925138 9.522562 116 H 11.793009 17.908443 10.458206 117 H 13.221294 17.451114 9.488670 118 H 12.507681 16.297336 10.682351 119 H 11.943168 16.920756 4.550341 120 H 11.501379 17.296169 2.852421 121 H 12.934235 16.286395 3.193894 122 H 4.597504 16.077437 4.601845 123 H 5.635058 15.241365 3.379682 124 H 5.799652 16.989799 3.646765 125 H 11.595090 10.575290 0.986602 126 H 12.609640 11.944894 0.671761 127 H 11.346886 12.100289 1.927215 128 H 16.566587 14.951549 3.230283 129 H 17.232652 14.110906 4.675601 130 H 16.817777 15.845934 4.775984 131 H 15.415852 16.203081 9.629271 132 H 17.035066 15.450309 9.579101 133 H 16.048852 15.359214 11.087906 134 H 10.700580 11.133028 12.937447 135 H 12.046674 12.209699 13.417672 136 H 12.364254 10.833259 12.324950 137 H 16.654473 11.500120 11.016080 138 H 17.106675 10.416312 9.656548 139 H 17.327822 9.879105 11.353830 140 H 14.888588 3.457039 9.292713 141 H 13.997114 4.483055 10.474546 142 H 15.799012 4.397189 10.530148 143 H 14.917573 4.843934 4.542470 144 H 15.706141 5.111093 2.942085 145 H 13.991373 4.535696 3.038766 146 H 18.017301 11.709480 4.787302 147 H 16.788112 11.262708 3.541175 148 H 18.213349 10.234366 3.799782 149 H 11.341930 7.761127 1.737209 150 H 9.905951 8.616269 1.070215 151 H 10.229123 6.915180 0.624405 152 H 9.930846 1.836169 4.259908 153 H 11.529351 1.145306 4.645187 154 H 11.250861 1.943014 3.051013 155 H 12.610868 2.237996 9.675815 156 H 11.298305 1.093941 9.285061 157 H 11.315526 1.941729 10.879074 158 H 10.719180 8.612004 12.937612 159 H 10.589042 6.868837 13.348337 160 H 9.426867 7.627914 12.191436 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.021958 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.388272 Norm of Displacement of Cartesian Coordinates: 1.469841 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18978.9625081 0.0000000 0.037114 0.357253 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.207801E+02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.371143E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.357253E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.584602Ha -20.4021919Ha 1.56E-02 0.6m 1 Ef -18978.590766Ha -20.4083562Ha 1.22E-02 0.6m 2 Ef -18978.599162Ha -20.4167515Ha 2.91E-03 0.6m 3 Ef -18978.598551Ha -20.4161408Ha 1.03E-03 0.6m 4 Ef -18978.598403Ha -20.4159932Ha 5.19E-04 0.6m 5 Ef -18978.598379Ha -20.4159688Ha 1.82E-04 0.7m 6 Ef -18978.598387Ha -20.4159766Ha 9.62E-05 0.7m 7 Ef -18978.598391Ha -20.4159808Ha 4.87E-05 0.7m 8 Ef -18978.598394Ha -20.4159835Ha 2.42E-05 0.7m 9 Ef -18978.598396Ha -20.4159857Ha 1.48E-05 0.7m 10 Ef -18978.598397Ha -20.4159872Ha 8.38E-06 0.8m 11 Ef -18978.598399Ha -20.4159886Ha 4.42E-06 0.8m 12 Ef -18978.598399Ha -20.4159894Ha 2.47E-06 0.8m 13 Ef -18978.598400Ha -20.4159899Ha 1.25E-06 0.8m 14 Ef -18978.598400Ha -20.4159901Ha 6.02E-07 0.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16069Ha -4.373eV Energy of Lowest Unoccupied Molecular Orbital: -0.11141Ha -3.032eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.832537 18.694520 17.675175 0.009703 0.003068 0.002404 df S 12.813779 18.550986 21.067074 -0.002244 0.014829 -0.004044 df Au 16.863681 21.029684 8.721171 0.004583 -0.008335 -0.003267 df S 14.864259 23.120650 5.255243 -0.010993 -0.009437 0.003013 df Au 17.999246 24.452636 13.255215 -0.000757 0.005227 -0.000033 df Au 22.301287 27.242026 14.799865 -0.002339 -0.001312 0.001557 df Au 13.026068 25.754797 11.740562 0.002580 -0.000615 -0.001851 df Au 14.526673 15.343780 13.132062 -0.004098 -0.002832 0.000167 df Au 9.907533 17.670884 14.497041 0.002421 -0.001842 0.001487 df Au 15.924819 10.368575 11.675321 -0.001148 0.002542 -0.001906 df Au 23.272406 22.457265 13.332320 0.001613 0.000727 -0.000011 df Au 25.990677 20.079024 17.005603 0.000224 0.000075 -0.003274 df Au 21.591270 25.681665 9.688814 -0.000195 -0.000054 0.004064 df Au 27.806793 20.595425 11.959233 -0.002068 -0.002177 -0.001583 df Au 13.614004 20.900368 13.152764 -0.001410 0.001012 -0.000019 df S 6.938643 14.620935 15.929032 0.009346 -0.003693 0.009587 df S 31.582054 18.663930 10.488043 -0.008105 -0.007081 -0.010277 df Au 24.167140 16.886532 13.305955 0.004473 -0.002311 -0.000009 df Au 20.169422 21.511501 17.769241 -0.002165 -0.008793 0.003202 df S 21.428542 24.103588 21.236264 0.013176 -0.006588 -0.003274 df Au 21.882917 19.704484 8.788902 -0.011024 -0.000215 -0.000899 df S 24.809069 20.492579 5.354854 -0.003987 0.013750 0.001211 df Au 24.396338 11.736481 14.715127 -0.001291 0.002891 0.001641 df S 20.433744 28.510862 6.305699 -0.010048 0.011184 0.009965 df S 21.131318 31.297839 16.332862 -0.008667 -0.006473 0.009358 df Au 19.786913 13.317985 13.209470 0.000217 -0.001446 -0.000254 df S 28.487990 10.704423 16.324904 -0.001106 0.011600 0.009710 df Au 23.480918 13.258522 9.622950 -0.000554 0.000139 0.003888 df S 26.656808 12.945643 6.341614 0.015026 0.005352 0.011727 df S 28.437690 18.298646 20.405188 0.008650 -0.012757 -0.010597 df Au 16.292977 12.068563 16.781893 -0.000330 -0.000049 -0.003287 df S 13.467836 10.785538 20.116674 -0.014358 -0.001628 -0.010334 df S 12.389609 8.098415 10.092657 -0.002059 0.010739 -0.009871 df S 12.878909 29.982960 10.241022 0.009950 -0.003802 -0.009598 df Au 20.454354 16.353518 17.742571 -0.006880 0.007253 0.001646 df S 21.992473 13.809230 21.177092 -0.011998 -0.008977 -0.003796 df Au 18.215618 16.049099 8.709316 0.003910 0.008781 -0.003013 df S 17.520823 13.237885 5.252932 0.013954 -0.003673 0.003175 df Au 14.214918 24.452490 16.833726 0.000300 -0.000382 -0.003162 df Au 11.786615 17.819799 9.448039 0.000399 0.000428 0.004488 df S 10.009468 15.318602 6.049718 -0.003555 -0.016857 0.010643 df S 14.432704 27.465499 20.244822 0.006191 0.013196 -0.009864 df Au 10.231640 12.662221 17.958551 0.002927 0.001422 -0.000698 df Au 11.149710 11.764089 8.152575 0.002089 0.005467 -0.000529 df Au 17.727142 29.385021 18.213115 0.000078 -0.003075 -0.001002 df Au 16.704832 29.268468 8.340181 0.001062 -0.002970 0.001134 df Au 28.471849 14.530299 18.305946 -0.002636 0.000160 -0.002006 df Au 29.095532 15.741135 8.484516 -0.005160 -0.000731 -0.000747 df Au 19.674419 9.933979 7.088232 0.001946 0.000139 -0.000959 df S 21.825709 6.623316 8.923032 -0.016284 0.002490 0.006275 df Au 20.850948 6.876130 13.141840 -0.000165 0.000009 0.000439 df Au 20.982848 10.077435 19.247310 -0.001115 0.002040 0.001701 df S 19.998551 6.286158 17.347635 0.015219 0.007770 -0.005953 df Au 26.443654 24.004891 7.336528 -0.001403 0.003859 0.000247 df S 28.181866 27.499531 9.218877 0.005512 -0.015697 0.004261 df Au 28.331144 26.578753 13.475035 0.000135 -0.000057 0.000082 df Au 25.266518 25.124229 19.469982 0.003191 -0.001754 0.000177 df S 29.096763 26.174999 17.745080 -0.014724 0.008264 -0.004659 df Au 10.910111 22.867914 7.040592 -0.002447 -0.002573 0.000041 df S 6.946813 22.649205 8.770020 0.011394 0.012658 0.004282 df Au 7.532164 23.241071 13.047427 -0.000234 -0.000438 0.000227 df Au 10.121170 21.338265 19.162342 0.001578 0.001890 0.001014 df S 7.357517 24.110890 17.313158 0.000776 -0.016838 -0.003929 df Au 18.899798 18.893195 13.232395 -0.000264 0.000187 -0.000254 df C 6.614038 15.842689 6.258335 0.004001 0.000120 -0.001443 df C 13.411638 5.938072 7.616681 0.003341 0.002984 0.007180 df C 4.927876 16.013998 18.348877 0.004369 0.002973 -0.006985 df C 13.204588 7.375731 19.813513 0.006513 0.006445 -0.000217 df C 4.139956 23.539122 18.373064 0.005716 0.003779 0.002294 df C 4.934392 25.178624 7.608093 0.001979 -0.006531 -0.001925 df C 14.971953 20.873722 2.672608 0.005691 0.005403 0.006246 df C 14.360415 20.161692 23.667775 -0.005637 -0.003220 -0.003484 df C 11.611575 29.397694 19.930917 0.002396 -0.008625 0.000263 df C 23.280270 32.254101 18.844997 0.000617 -0.004776 -0.007378 df C 22.508077 31.224392 6.646314 0.000992 -0.009389 0.000028 df C 10.517604 30.253808 7.753741 0.000956 -0.004865 0.007196 df C 22.810794 21.601921 2.816679 0.007307 -0.006748 0.007536 df C 31.408032 27.993111 8.147609 -0.006646 0.001728 -0.002002 df C 30.186292 29.217833 18.909081 0.000371 -0.006988 0.002194 df C 22.019884 21.911311 23.798825 -0.007350 0.004102 -0.005858 df C 31.531899 19.767215 20.167306 -0.008626 0.002528 -0.000223 df C 28.152861 8.251667 18.728902 -0.000311 0.003250 -0.001221 df C 27.901409 9.750873 6.633437 -0.002095 0.003331 -0.001412 df C 33.024862 20.628006 8.060135 -0.004732 0.000987 0.007204 df C 19.479720 14.465213 2.727476 -0.008066 0.002074 0.005971 df C 20.657071 3.633373 7.709367 0.007153 0.003860 0.001330 df C 22.043419 3.799935 18.538568 -0.007803 0.001436 -0.001395 df C 19.744261 14.345869 23.708256 0.005797 -0.002340 -0.003079 df H 5.662156 14.388228 5.124739 0.000080 -0.000607 -0.000235 df H 6.267095 17.725175 5.459584 0.001009 0.000493 -0.000015 df H 5.933265 15.794537 8.214373 -0.000695 0.000503 -0.000043 df H 11.707037 5.314480 6.604465 -0.000644 0.000644 -0.000327 df H 14.299216 4.291921 8.513374 -0.000919 -0.001016 -0.000571 df H 14.699690 6.824559 6.256043 -0.001710 -0.000477 -0.002085 df H 5.990837 17.101028 19.757443 -0.001141 -0.001865 0.002069 df H 3.954885 14.452049 19.314627 0.000445 -0.000522 0.000236 df H 3.509954 17.203130 17.412771 -0.001411 -0.000820 0.000559 df H 14.963843 6.490605 20.461891 -0.001274 -0.002202 0.001039 df H 12.794303 6.798224 17.867281 -0.001501 -0.000259 0.000310 df H 11.644018 6.784141 21.050421 -0.000351 0.000988 0.000796 df H 4.088175 23.569876 20.445745 -0.000999 -0.000545 0.000576 df H 3.413798 21.733429 17.670051 -0.000146 0.000870 -0.001302 df H 2.981787 25.081362 17.606573 0.000258 0.000052 -0.001206 df H 3.026470 24.791278 8.328193 -0.000137 -0.000512 0.001169 df H 4.934412 25.147472 5.534813 -0.000373 0.000843 -0.000625 df H 5.557665 27.028478 8.296347 -0.000507 -0.000245 0.001265 df H 14.142147 19.052457 3.209200 -0.001050 0.000909 -0.000565 df H 16.935150 20.621905 2.061527 -0.001055 -0.000886 -0.001771 df H 13.869828 21.685883 1.111998 -0.000487 0.000650 0.000740 df H 15.328792 21.881128 23.038761 0.001445 -0.001540 -0.000159 df H 15.759150 18.827819 24.418823 0.000002 -0.000105 -0.001186 df H 12.969241 20.606957 25.140255 0.000257 -0.000069 0.000918 df H 11.853437 31.017438 21.207231 0.000877 -0.000426 0.000384 df H 9.956276 28.299603 20.524192 -0.001335 0.002154 0.000968 df H 11.351777 30.082393 17.993460 0.000505 0.001361 0.000231 df H 22.382803 33.831236 19.858008 -0.000625 -0.000083 0.000278 df H 25.037183 32.930911 17.976604 -0.000209 0.001599 0.000646 df H 23.665137 30.733393 20.199645 -0.000950 0.001774 0.002181 df H 22.537925 31.938799 8.590158 -0.000921 0.001099 -0.000405 df H 21.774894 32.699281 5.380361 -0.000884 -0.000435 -0.000730 df H 24.424540 30.705598 6.052217 0.000206 0.002488 -0.000939 df H 8.643977 30.316565 8.640634 -0.000699 0.001651 -0.000554 df H 10.625668 28.718729 6.364766 0.000398 0.001994 -0.002143 df H 10.857409 32.055343 6.776589 0.001002 0.000038 -0.000253 df H 21.891873 19.970354 1.927813 0.001287 0.002195 -0.003173 df H 23.910456 22.554386 1.334680 -0.003469 -0.000605 -0.003319 df H 21.400651 22.915021 3.570560 0.002295 -0.000567 0.002273 df H 31.438144 28.069981 6.075290 0.001118 -0.000103 -0.000660 df H 32.670510 26.499477 8.822628 -0.000144 0.000626 0.001500 df H 32.023431 29.810234 8.938891 -0.000316 0.000124 0.001092 df H 29.001702 30.765504 18.213866 0.000657 -0.000405 -0.001475 df H 32.117868 29.469448 18.193230 0.000143 -0.000152 -0.001196 df H 30.188976 29.195416 20.982222 0.000024 0.001104 0.000567 df H 20.236634 21.028513 24.374713 0.001097 -0.000689 0.001530 df H 22.786820 23.010250 25.383760 0.000523 0.000448 -0.000840 df H 23.399247 20.463650 23.255450 0.000793 0.001338 0.000468 df H 31.408552 21.743116 20.781863 0.002400 -0.000008 0.001010 df H 32.290025 19.667838 18.242632 0.000844 -0.001093 0.000371 df H 32.783995 18.725244 21.455996 -0.000657 -0.000736 0.000701 df H 28.089237 6.456909 17.688934 0.000210 0.000740 -0.001548 df H 26.422432 8.481629 19.846688 -0.000121 -0.001166 -0.000030 df H 29.820481 8.277677 19.964811 0.000505 -0.000301 0.000262 df H 28.213324 9.208240 8.608704 -0.000108 -0.000775 -0.000097 df H 29.679048 9.644584 5.568116 0.000490 0.000294 -0.000264 df H 26.480128 8.495433 5.794014 -0.000992 0.000643 -0.000109 df H 34.007714 22.199869 8.990910 0.001565 -0.000150 -0.000579 df H 31.658573 21.332954 6.669611 0.001654 -0.001158 -0.002080 df H 34.426147 19.454325 7.072107 -0.000470 -0.000656 -0.000331 df H 21.455207 14.660810 3.322442 -0.000313 -0.001648 -0.000421 df H 18.727616 16.293009 2.107918 0.001313 -0.000119 -0.001603 df H 19.378631 13.112854 1.155074 -0.000189 -0.000813 0.000661 df H 18.619539 3.437232 8.011225 0.000173 0.000094 0.000261 df H 21.644159 2.085062 8.674915 -0.001255 -0.001262 0.000290 df H 21.064892 3.588537 5.675862 -0.000323 0.000584 -0.000332 df H 24.041229 4.248885 18.240296 -0.000345 0.000013 -0.000182 df H 21.585305 2.029172 17.558322 0.001510 -0.000980 -0.000437 df H 21.670715 3.613994 20.570120 0.000151 0.000881 0.000444 df H 20.171294 16.226481 24.468078 0.000143 -0.000222 -0.001128 df H 20.010105 12.920149 25.191409 -0.000102 0.000124 0.000869 df H 17.793299 14.314072 23.013060 0.000701 0.001699 -0.000418 df binding energy -20.8158864Ha -566.42933eV -13062.427kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7030144Ha Electrostatic = -1.5692837Ha Exchange-correlation = 7.5503856Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3998962Ha ===================== Total DFT-D energy = -18978.9982965Ha Total Energy Binding E Time Iter Ef -18978.998296Ha -20.8158864Ha 1.0m 16 Df binding energy extrapolated to T=0K -20.8158864 Ha -566.42933 eV Evaluating last optimization step: Predicted energy change = -0.021958 Ha Actual energy change = -0.035788 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.378218 9.892714 9.353300 2 S 6.780760 9.816759 11.148215 3 Au 8.923876 11.128429 4.615045 4 S 7.865827 12.234921 2.780955 5 Au 9.524791 12.939778 7.014358 6 Au 11.801333 14.415859 7.831751 7 Au 6.893098 13.628851 6.212838 8 Au 7.687184 8.119579 6.949188 9 Au 5.242841 9.351029 7.671504 10 Au 8.427051 5.486814 6.178314 11 Au 12.315227 11.883873 7.055160 12 Au 13.753674 10.625362 8.998978 13 Au 11.425608 13.590152 5.127100 14 Au 14.714721 10.898629 6.328554 15 Au 7.204221 11.059998 6.960143 16 S 3.671772 7.737065 8.429281 17 S 16.712503 9.876527 5.550033 18 Au 12.788700 8.935968 7.041208 19 Au 10.673199 11.383396 9.403077 20 S 11.339496 12.755069 11.237747 21 Au 11.579941 10.427164 4.650887 22 S 13.128394 10.844206 2.833667 23 Au 12.909986 6.210678 7.786910 24 S 10.813072 15.087299 3.336832 25 S 11.182212 16.562103 8.642978 26 Au 10.470783 7.047574 6.990151 27 S 15.075195 5.664537 8.638767 28 Au 12.425567 7.016108 5.092246 29 S 14.106175 6.850539 3.355837 30 S 15.048578 9.683226 10.797961 31 Au 8.621872 6.386409 8.880596 32 S 7.126872 5.707461 10.645285 33 S 6.556299 4.285497 5.340804 34 S 6.815225 15.866299 5.419316 35 Au 10.823978 8.653909 9.388964 36 S 11.637916 7.307530 11.206434 37 Au 9.639290 8.492818 4.608771 38 S 9.271620 7.005187 2.779732 39 Au 7.522211 12.939700 8.908024 40 Au 6.237208 9.429832 4.999687 41 S 5.296782 8.106255 3.201373 42 S 7.637458 14.534116 10.713099 43 Au 5.414351 6.700559 9.503256 44 Au 5.900173 6.225288 4.314157 45 Au 9.380799 15.549883 9.637966 46 Au 8.839816 15.488206 4.413434 47 Au 15.066654 7.689103 9.687090 48 Au 15.396693 8.329850 4.489813 49 Au 10.411254 5.256835 3.750931 50 S 11.549668 3.504908 4.721865 51 Au 11.033846 3.638691 6.954362 52 Au 11.103645 5.332749 10.185238 53 S 10.582778 3.326491 9.179973 54 Au 13.993379 12.702841 3.882323 55 S 14.913201 14.552125 4.878420 56 Au 14.992196 14.064870 7.130681 57 Au 13.370465 13.295169 10.303071 58 S 15.397344 13.851213 9.390292 59 Au 5.773382 12.101179 3.725721 60 S 3.676095 11.985443 4.640895 61 Au 3.985850 12.298645 6.904401 62 Au 5.355892 11.291724 10.140275 63 S 3.893430 12.758934 9.161728 64 Au 10.001343 9.997848 7.002282 65 C 3.499998 8.383590 3.311768 66 C 7.097133 3.142292 4.030574 67 C 2.607720 8.474243 9.709807 68 C 6.987567 3.903069 10.484860 69 C 2.190770 12.456367 9.722607 70 C 2.611168 13.323954 4.026029 71 C 7.922816 11.045898 1.414283 72 C 7.599204 10.669108 12.524447 73 C 6.144581 15.556590 10.546987 74 C 12.319388 17.068135 9.972343 75 C 11.910761 16.523236 3.517078 76 C 5.565676 16.009626 4.103103 77 C 12.070953 11.431244 1.490523 78 C 16.620415 14.813316 4.311529 79 C 15.973898 15.461412 10.006254 80 C 11.652421 11.594967 12.593796 81 C 16.685962 10.460360 10.672079 82 C 14.897852 4.366594 9.910908 83 C 14.764790 5.159940 3.510263 84 C 17.476005 10.915871 4.265240 85 C 10.308224 7.654661 1.443318 86 C 10.931251 1.922698 4.079621 87 C 11.664875 2.010839 9.810188 88 C 10.448213 7.591507 12.545869 89 H 2.996284 7.613922 2.711895 90 H 3.316404 9.379759 2.889087 91 H 3.139748 8.358109 4.346859 92 H 6.195097 2.812302 3.494932 93 H 7.566819 2.271187 4.505084 94 H 7.778741 3.611401 3.310556 95 H 3.170214 9.049474 10.455189 96 H 2.092835 7.647695 10.220861 97 H 1.857387 9.103504 9.214441 98 H 7.918525 3.434680 10.827966 99 H 6.770454 3.597465 9.454958 100 H 6.161749 3.590013 11.139403 101 H 2.163369 12.472641 10.819422 102 H 1.806504 11.500835 9.350588 103 H 1.577893 13.272485 9.316997 104 H 1.601539 13.118979 4.407090 105 H 2.611179 13.307469 2.928897 106 H 2.940990 14.302855 4.390238 107 H 7.483702 10.082126 1.698236 108 H 8.961696 10.912642 1.090913 109 H 7.339597 11.475675 0.588444 110 H 8.111648 11.578994 12.191587 111 H 8.339383 9.963253 12.921885 112 H 6.863027 10.904732 13.303650 113 H 6.272569 16.413721 11.222383 114 H 5.268634 14.975505 10.860935 115 H 6.007102 15.918917 9.521729 116 H 11.844470 17.902719 10.508405 117 H 13.249107 17.426288 9.512809 118 H 12.523051 16.263411 10.689192 119 H 11.926557 16.901285 4.545716 120 H 11.522777 17.303714 2.847164 121 H 12.924910 16.248702 3.202695 122 H 4.574195 16.042835 4.572427 123 H 5.622861 15.197297 3.368089 124 H 5.745493 16.962957 3.586016 125 H 11.584680 10.567856 1.020155 126 H 12.652869 11.935267 0.706282 127 H 11.324737 12.126107 1.889459 128 H 16.636349 14.853994 3.214905 129 H 17.288489 14.022919 4.668734 130 H 16.946070 15.774897 4.730257 131 H 15.347040 16.280404 9.638363 132 H 16.996044 15.594560 9.627443 133 H 15.975318 15.449549 11.103313 134 H 10.708765 11.127810 12.898543 135 H 12.058266 12.176500 13.432507 136 H 12.382348 10.828897 12.306254 137 H 16.620690 11.505962 10.997288 138 H 17.087146 10.407771 9.653585 139 H 17.348543 9.908972 11.354024 140 H 14.864184 3.416849 9.360581 141 H 13.982149 4.488285 10.502415 142 H 15.780319 4.380358 10.564923 143 H 14.929848 4.872791 4.555530 144 H 15.705476 5.103694 2.946520 145 H 14.012680 4.495590 3.066060 146 H 17.996107 11.747665 4.757785 147 H 16.752995 11.288913 3.529406 148 H 18.217533 10.294785 3.742398 149 H 11.353607 7.758166 1.758161 150 H 9.910228 8.621889 1.115462 151 H 10.254730 6.939024 0.611239 152 H 9.853036 1.818905 4.239358 153 H 11.453596 1.103368 4.590567 154 H 11.147061 1.898972 3.003537 155 H 12.722071 2.248413 9.652349 156 H 11.422452 1.073791 9.291464 157 H 11.467648 1.912443 10.885239 158 H 10.674189 8.586684 12.947949 159 H 10.588891 6.837049 13.330720 160 H 9.415808 7.574681 12.177987 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.020315 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.052960 Norm of Displacement of Cartesian Coordinates: 0.130394 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18978.9982965 -0.0357884 0.025077 0.021505 Step 2 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.357884E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.250773E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.215051E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.602767Ha -20.4203570Ha 1.53E-02 1.0m 1 Ef -18978.595100Ha -20.4126901Ha 1.20E-02 1.0m 2 Ef -18978.603190Ha -20.4207802Ha 2.40E-03 1.1m 3 Ef -18978.602589Ha -20.4201790Ha 1.17E-03 1.1m 4 Ef -18978.602501Ha -20.4200905Ha 8.06E-04 1.1m 5 Ef -18978.602470Ha -20.4200604Ha 5.61E-04 1.1m 6 Ef -18978.602477Ha -20.4200673Ha 8.98E-05 1.1m 7 Ef -18978.602496Ha -20.4200858Ha 3.91E-05 1.2m 8 Ef -18978.602500Ha -20.4200901Ha 1.77E-05 1.2m 9 Ef -18978.602502Ha -20.4200916Ha 1.11E-05 1.2m 10 Ef -18978.602503Ha -20.4200934Ha 4.64E-06 1.2m 11 Ef -18978.602504Ha -20.4200944Ha 1.90E-06 1.2m 12 Ef -18978.602505Ha -20.4200948Ha 8.77E-07 1.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16082Ha -4.376eV Energy of Lowest Unoccupied Molecular Orbital: -0.11149Ha -3.034eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.831306 18.692663 17.675480 0.009590 0.003042 0.002347 df S 12.812524 18.547188 21.068953 -0.002240 0.014015 -0.004102 df Au 16.863678 21.032254 8.722366 0.004498 -0.008272 -0.003201 df S 14.866166 23.123485 5.252980 -0.010268 -0.008895 0.003177 df Au 17.999768 24.451303 13.255911 -0.000793 0.005061 -0.000044 df Au 22.304244 27.242998 14.802814 -0.002219 -0.001212 0.001757 df Au 13.025632 25.756587 11.739352 0.002499 -0.000601 -0.001937 df Au 14.527428 15.345595 13.132852 -0.003914 -0.002756 0.000162 df Au 9.905293 17.674359 14.500908 0.002251 -0.001749 0.001674 df Au 15.925330 10.367948 11.673032 -0.001078 0.002455 -0.002038 df Au 23.273067 22.457316 13.332477 0.001565 0.000647 -0.000054 df Au 25.990691 20.079543 17.008655 0.000226 0.000105 -0.003020 df Au 21.592194 25.679919 9.685816 -0.000136 -0.000059 0.003759 df Au 27.807559 20.596104 11.956668 -0.002023 -0.002103 -0.001685 df Au 13.613813 20.902180 13.153822 -0.001314 0.001007 -0.000046 df S 6.931973 14.626691 15.933923 0.008938 -0.003397 0.009003 df S 31.587039 18.668563 10.486208 -0.007798 -0.006667 -0.009692 df Au 24.165439 16.887038 13.306092 0.004336 -0.002224 -0.000021 df Au 20.168689 21.513862 17.769485 -0.002109 -0.008708 0.003138 df S 21.427020 24.107333 21.238605 0.012369 -0.006200 -0.003450 df Au 21.884297 19.702966 8.790195 -0.010871 -0.000152 -0.000876 df S 24.808964 20.488822 5.354164 -0.003472 0.012875 0.001235 df Au 24.395966 11.734103 14.717125 -0.001254 0.002773 0.001778 df S 20.437020 28.507139 6.299369 -0.009459 0.010551 0.009523 df S 21.139003 31.301674 16.336312 -0.008203 -0.006243 0.008800 df Au 19.786610 13.317677 13.209853 0.000189 -0.001368 -0.000295 df S 28.487676 10.696593 16.325703 -0.001044 0.011118 0.009119 df Au 23.478631 13.258297 9.619928 -0.000577 0.000129 0.003627 df S 26.651518 12.943417 6.335429 0.014334 0.005078 0.011221 df S 28.437250 18.302102 20.411097 0.008148 -0.012008 -0.010114 df Au 16.293691 12.069602 16.785733 -0.000303 -0.000100 -0.003000 df S 13.471458 10.786754 20.123907 -0.013493 -0.001547 -0.009821 df S 12.391072 8.093220 10.089948 -0.001882 0.010245 -0.009239 df S 12.874087 29.986492 10.240108 0.009438 -0.003725 -0.009017 df Au 20.456672 16.353481 17.742827 -0.006830 0.007129 0.001596 df S 21.996509 13.809729 21.178498 -0.011263 -0.008594 -0.003876 df Au 18.212956 16.048232 8.710327 0.003913 0.008683 -0.002936 df S 17.516509 13.238044 5.250816 0.013116 -0.003409 0.003361 df Au 14.215006 24.453154 16.837898 0.000303 -0.000390 -0.002947 df Au 11.787712 17.823203 9.445833 0.000376 0.000476 0.004147 df S 10.010181 15.326924 6.044258 -0.003460 -0.015980 0.010149 df S 14.431460 27.464247 20.251753 0.005804 0.012435 -0.009371 df Au 10.228754 12.667741 17.968015 0.002785 0.001421 -0.000679 df Au 11.153104 11.763084 8.144594 0.002139 0.005080 -0.000467 df Au 17.732495 29.386189 18.221348 0.000150 -0.002939 -0.000979 df Au 16.701862 29.267277 8.333111 0.001001 -0.002876 0.001088 df Au 28.470707 14.525637 18.314215 -0.002551 0.000085 -0.001863 df Au 29.096385 15.745086 8.477266 -0.004916 -0.000568 -0.000686 df Au 19.672776 9.929182 7.083195 0.001910 -0.000005 -0.001187 df S 21.829018 6.615420 8.916249 -0.015467 0.002540 0.006072 df Au 20.851149 6.860919 13.139874 -0.000126 -0.000229 0.000418 df Au 20.982609 10.072341 19.249790 -0.001119 0.001799 0.001862 df S 19.993603 6.276964 17.350753 0.014400 0.007554 -0.005722 df Au 26.446218 24.007055 7.331761 -0.001315 0.003816 -0.000037 df S 28.183069 27.508565 9.214144 0.005069 -0.015049 0.004048 df Au 28.340237 26.588114 13.473983 0.000290 0.000065 0.000101 df Au 25.269984 25.128176 19.473012 0.003168 -0.001648 0.000423 df S 29.105887 26.178390 17.747384 -0.014183 0.007706 -0.004468 df Au 10.906204 22.868377 7.035264 -0.002455 -0.002549 -0.000221 df S 6.936813 22.646367 8.763335 0.011015 0.011998 0.004126 df Au 7.518114 23.243627 13.044254 -0.000431 -0.000377 0.000211 df Au 10.114347 21.338209 19.164857 0.001375 0.001852 0.001216 df S 7.348108 24.115479 17.313583 0.000894 -0.016043 -0.003830 df Au 18.899669 18.893390 13.233110 -0.000259 0.000188 -0.000254 df C 6.612494 15.844612 6.263665 0.003785 0.000223 -0.001522 df C 13.416197 5.934493 7.611209 0.003139 0.002736 0.006767 df C 4.924017 16.022684 18.357017 0.004030 0.002765 -0.006629 df C 13.205005 7.375802 19.810183 0.006115 0.006040 -0.000175 df C 4.131482 23.524910 18.373230 0.005401 0.003694 0.002207 df C 4.937027 25.188272 7.600068 0.001797 -0.006272 -0.001865 df C 14.972771 20.866269 2.675040 0.005348 0.005148 0.005842 df C 14.360138 20.167590 23.667134 -0.005366 -0.003102 -0.003199 df C 11.611871 29.401290 19.928756 0.002226 -0.008071 0.000314 df C 23.288656 32.252655 18.852378 0.000607 -0.004417 -0.006985 df C 22.508964 31.224275 6.649373 0.000984 -0.008842 -0.000032 df C 10.512066 30.253485 7.750560 0.000889 -0.004502 0.006793 df C 22.805779 21.603936 2.817371 0.006760 -0.006239 0.007144 df C 31.412907 27.986818 8.139774 -0.006339 0.001723 -0.001889 df C 30.180044 29.228610 18.913082 0.000481 -0.006631 0.002122 df C 22.023949 21.906845 23.797304 -0.006958 0.003905 -0.005493 df C 31.534719 19.767369 20.162003 -0.008078 0.002393 -0.000145 df C 28.151498 8.246944 18.734983 -0.000201 0.003000 -0.001148 df C 27.903676 9.750436 6.637528 -0.002016 0.003084 -0.001482 df C 33.026811 20.634604 8.055400 -0.004404 0.000923 0.006838 df C 19.485091 14.468792 2.730038 -0.007663 0.001930 0.005561 df C 20.644574 3.629154 7.702285 0.006843 0.003575 0.001191 df C 22.052548 3.798632 18.540610 -0.007430 0.001271 -0.001261 df C 19.740320 14.342582 23.707636 0.005542 -0.002225 -0.002840 df H 5.659535 14.391124 5.130148 0.000049 -0.000495 -0.000202 df H 6.256608 17.727802 5.470917 0.000849 0.000420 -0.000016 df H 5.939857 15.789560 8.222258 -0.000648 0.000476 -0.000015 df H 11.714957 5.307959 6.595473 -0.000595 0.000534 -0.000359 df H 14.305927 4.290444 8.509428 -0.000884 -0.000933 -0.000531 df H 14.706714 6.825612 6.256023 -0.001645 -0.000404 -0.001974 df H 5.993159 17.111091 19.759970 -0.001016 -0.001766 0.001984 df H 3.948644 14.464567 19.326232 0.000337 -0.000472 0.000277 df H 3.508926 17.213989 17.419671 -0.001299 -0.000791 0.000509 df H 14.967898 6.494244 20.453272 -0.001151 -0.001968 0.001004 df H 12.795563 6.805542 17.861697 -0.001482 -0.000258 0.000334 df H 11.646477 6.775855 21.045288 -0.000348 0.000780 0.000713 df H 4.084001 23.553334 20.445760 -0.000884 -0.000526 0.000469 df H 3.414231 21.715465 17.670318 -0.000280 0.000745 -0.001227 df H 2.963118 25.061658 17.611585 0.000192 0.000009 -0.001102 df H 3.024943 24.811381 8.314000 -0.000149 -0.000392 0.001052 df H 4.942867 25.156161 5.527103 -0.000325 0.000776 -0.000510 df H 5.568261 27.035234 8.288826 -0.000528 -0.000158 0.001203 df H 14.144667 19.045774 3.217815 -0.001071 0.000761 -0.000592 df H 16.938362 20.615481 2.070725 -0.000945 -0.000764 -0.001616 df H 13.872963 21.670688 1.108727 -0.000470 0.000557 0.000607 df H 15.322236 21.889322 23.033926 0.001445 -0.001405 -0.000135 df H 15.762592 18.840073 24.422956 0.000081 -0.000080 -0.001009 df H 12.967071 20.612719 25.137507 0.000281 -0.000076 0.000823 df H 11.847214 31.022984 21.203784 0.000737 -0.000334 0.000324 df H 9.957786 28.299067 20.517292 -0.001173 0.001962 0.000932 df H 11.357387 30.082332 17.989382 0.000486 0.001335 0.000239 df H 22.395785 33.829936 19.868924 -0.000526 -0.000022 0.000310 df H 25.046723 32.925427 17.983492 -0.000236 0.001505 0.000594 df H 23.670515 30.725679 20.200888 -0.000950 0.001622 0.002063 df H 22.534840 31.933292 8.595248 -0.000897 0.001115 -0.000404 df H 21.781966 32.703418 5.385076 -0.000787 -0.000309 -0.000653 df H 24.425745 30.700906 6.060292 0.000138 0.002246 -0.000906 df H 8.639661 30.312701 8.639794 -0.000613 0.001570 -0.000501 df H 10.622867 28.713239 6.367552 0.000422 0.001864 -0.002022 df H 10.846705 32.053664 6.769399 0.000854 0.000059 -0.000298 df H 21.886119 19.969747 1.933066 0.001098 0.001873 -0.002907 df H 23.914515 22.553781 1.340523 -0.003061 -0.000481 -0.003040 df H 21.394064 22.919724 3.564980 0.001946 -0.000456 0.001956 df H 31.437607 28.059852 6.067535 0.001018 -0.000137 -0.000560 df H 32.670329 26.488332 8.813425 -0.000022 0.000630 0.001421 df H 32.038747 29.802594 8.925416 -0.000211 0.000060 0.000983 df H 28.988977 30.772041 18.219183 0.000633 -0.000233 -0.001406 df H 32.111860 29.490953 18.202384 0.000087 -0.000098 -0.001085 df H 30.178692 29.202115 20.985910 -0.000009 0.001013 0.000458 df H 20.238688 21.024546 24.367977 0.000985 -0.000607 0.001387 df H 22.791107 22.999274 25.386734 0.000540 0.000360 -0.000690 df H 23.401502 20.459085 23.248585 0.000853 0.001201 0.000517 df H 31.407671 21.744706 20.770960 0.002169 -0.000041 0.000973 df H 32.286017 19.664416 18.234873 0.000858 -0.001051 0.000358 df H 32.792673 18.730858 21.449160 -0.000524 -0.000652 0.000633 df H 28.084770 6.447717 17.703214 0.000202 0.000678 -0.001356 df H 26.421967 8.484280 19.852634 -0.000128 -0.001107 -0.000073 df H 29.819423 8.275099 19.969944 0.000429 -0.000324 0.000203 df H 28.217544 9.217749 8.615135 -0.000111 -0.000708 -0.000081 df H 29.681134 9.643906 5.572430 0.000404 0.000220 -0.000231 df H 26.486806 8.486500 5.803817 -0.000857 0.000543 -0.000109 df H 34.006002 22.207606 8.987821 0.001475 -0.000185 -0.000528 df H 31.654589 21.338601 6.670172 0.001523 -0.001134 -0.001988 df H 34.429629 19.465449 7.064333 -0.000367 -0.000556 -0.000375 df H 21.459109 14.665404 3.330410 -0.000165 -0.001566 -0.000466 df H 18.731108 16.297950 2.116725 0.001178 -0.000093 -0.001423 df H 19.388852 13.122131 1.152399 -0.000116 -0.000759 0.000514 df H 18.606901 3.439608 8.007979 0.000057 0.000043 0.000198 df H 21.630216 2.079134 8.666036 -0.001189 -0.001099 0.000281 df H 21.048427 3.582505 5.668130 -0.000333 0.000520 -0.000301 df H 24.048478 4.253827 18.237882 -0.000210 -0.000018 -0.000120 df H 21.595888 2.027138 17.561649 0.001390 -0.000832 -0.000418 df H 21.684937 3.611042 20.572785 0.000204 0.000799 0.000389 df H 20.161044 16.223103 24.471925 0.000092 -0.000166 -0.000984 df H 20.007173 12.915130 25.188622 -0.000115 0.000150 0.000784 df H 17.790179 14.305633 23.009622 0.000554 0.001635 -0.000356 df binding energy -20.8198716Ha -566.53777eV -13064.928kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6871069Ha Electrostatic = -1.5779008Ha Exchange-correlation = 7.5389905Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3997768Ha ===================== Total DFT-D energy = -18979.0022817Ha Total Energy Binding E Time Iter Ef -18979.002282Ha -20.8198716Ha 1.4m 14 Df binding energy extrapolated to T=0K -20.8198716 Ha -566.53777 eV Evaluating last optimization step: Predicted energy change = -0.020315 Ha Actual energy change = -0.003985 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.377566 9.891731 9.353461 2 S 6.780096 9.814749 11.149210 3 Au 8.923874 11.129789 4.615678 4 S 7.866836 12.236421 2.779758 5 Au 9.525067 12.939072 7.014726 6 Au 11.802898 14.416374 7.833312 7 Au 6.892868 13.629799 6.212197 8 Au 7.687584 8.120539 6.949606 9 Au 5.241655 9.352868 7.673550 10 Au 8.427322 5.486482 6.177102 11 Au 12.315577 11.883900 7.055243 12 Au 13.753681 10.625636 9.000592 13 Au 11.426097 13.589228 5.125513 14 Au 14.715127 10.898989 6.327196 15 Au 7.204119 11.060957 6.960703 16 S 3.668242 7.740112 8.431869 17 S 16.715141 9.878978 5.549062 18 Au 12.787799 8.936235 7.041281 19 Au 10.672810 11.384645 9.403207 20 S 11.338691 12.757051 11.238986 21 Au 11.580671 10.426361 4.651571 22 S 13.128338 10.842218 2.833302 23 Au 12.909789 6.209420 7.787967 24 S 10.814805 15.085328 3.333483 25 S 11.186279 16.564133 8.644804 26 Au 10.470623 7.047411 6.990353 27 S 15.075029 5.660393 8.639190 28 Au 12.424356 7.015989 5.090647 29 S 14.103376 6.849361 3.352565 30 S 15.048345 9.685055 10.801087 31 Au 8.622250 6.386958 8.882627 32 S 7.128789 5.708105 10.649113 33 S 6.557073 4.282748 5.339370 34 S 6.812673 15.868168 5.418832 35 Au 10.825205 8.653889 9.389099 36 S 11.640051 7.307794 11.207178 37 Au 9.637881 8.492359 4.609307 38 S 9.269337 7.005271 2.778612 39 Au 7.522257 12.940052 8.910232 40 Au 6.237789 9.431633 4.998519 41 S 5.297160 8.110659 3.198484 42 S 7.636800 14.533454 10.716766 43 Au 5.412823 6.703480 9.508264 44 Au 5.901968 6.224756 4.309934 45 Au 9.383632 15.550501 9.642322 46 Au 8.838245 15.487576 4.409693 47 Au 15.066049 7.686636 9.691465 48 Au 15.397144 8.331941 4.485976 49 Au 10.410385 5.254297 3.748265 50 S 11.551419 3.500730 4.718276 51 Au 11.033953 3.630642 6.953322 52 Au 11.103518 5.330053 10.186550 53 S 10.580159 3.321626 9.181623 54 Au 13.994736 12.703986 3.879801 55 S 14.913838 14.556906 4.875915 56 Au 14.997008 14.069824 7.130125 57 Au 13.372299 13.297258 10.304674 58 S 15.402172 13.853007 9.391511 59 Au 5.771315 12.101424 3.722902 60 S 3.670803 11.983941 4.637357 61 Au 3.978414 12.299998 6.902722 62 Au 5.352282 11.291694 10.141606 63 S 3.888451 12.761362 9.161954 64 Au 10.001274 9.997951 7.002660 65 C 3.499181 8.384607 3.314589 66 C 7.099545 3.140398 4.027678 67 C 2.605677 8.478839 9.714115 68 C 6.987788 3.903107 10.483097 69 C 2.186286 12.448846 9.722695 70 C 2.612562 13.329060 4.021783 71 C 7.923249 11.041954 1.415570 72 C 7.599058 10.672229 12.524108 73 C 6.144737 15.558493 10.545843 74 C 12.323826 17.067370 9.976249 75 C 11.911231 16.523175 3.518696 76 C 5.562746 16.009455 4.101420 77 C 12.068299 11.432311 1.490889 78 C 16.622995 14.809986 4.307383 79 C 15.970591 15.467114 10.008372 80 C 11.654572 11.592603 12.592991 81 C 16.687455 10.460441 10.669273 82 C 14.897131 4.364095 9.914126 83 C 14.765989 5.159709 3.512429 84 C 17.477036 10.919362 4.262734 85 C 10.311066 7.656555 1.444674 86 C 10.924638 1.920466 4.075874 87 C 11.669706 2.010150 9.811269 88 C 10.446128 7.589768 12.545541 89 H 2.994897 7.615455 2.714757 90 H 3.310854 9.381149 2.895085 91 H 3.143237 8.355475 4.351032 92 H 6.199288 2.808851 3.490174 93 H 7.570370 2.270405 4.502995 94 H 7.782458 3.611958 3.310545 95 H 3.171443 9.054799 10.456526 96 H 2.089532 7.654319 10.227002 97 H 1.856844 9.109251 9.218093 98 H 7.920670 3.436606 10.823406 99 H 6.771120 3.601338 9.452003 100 H 6.163050 3.585628 11.136687 101 H 2.161160 12.463888 10.819430 102 H 1.806733 11.491329 9.350730 103 H 1.568014 13.262058 9.319649 104 H 1.600731 13.129617 4.399579 105 H 2.615652 13.312067 2.924817 106 H 2.946597 14.306430 4.386258 107 H 7.485035 10.078590 1.702794 108 H 8.963395 10.909243 1.095781 109 H 7.341256 11.467634 0.586713 110 H 8.108178 11.583330 12.189029 111 H 8.341204 9.969737 12.924072 112 H 6.861878 10.907781 13.302196 113 H 6.269275 16.416656 11.220559 114 H 5.269433 14.975221 10.857283 115 H 6.010070 15.918885 9.519571 116 H 11.851339 17.902031 10.514182 117 H 13.254155 17.423385 9.516454 118 H 12.525897 16.259329 10.689850 119 H 11.924924 16.898371 4.548409 120 H 11.526520 17.305904 2.849659 121 H 12.925547 16.246220 3.206969 122 H 4.571912 16.040791 4.571982 123 H 5.621379 15.194392 3.369563 124 H 5.739829 16.962069 3.582212 125 H 11.581636 10.567535 1.022934 126 H 12.655017 11.934947 0.709374 127 H 11.321251 12.128596 1.886506 128 H 16.636065 14.848634 3.210801 129 H 17.288393 14.017022 4.663864 130 H 16.954175 15.770853 4.723127 131 H 15.340306 16.283863 9.641176 132 H 16.992865 15.605940 9.632287 133 H 15.969876 15.453094 11.105265 134 H 10.709852 11.125711 12.894978 135 H 12.060534 12.170691 13.434081 136 H 12.383542 10.826482 12.302622 137 H 16.620224 11.506803 10.991519 138 H 17.085024 10.405961 9.649479 139 H 17.353135 9.911943 11.350407 140 H 14.861820 3.411985 9.368138 141 H 13.981903 4.489688 10.505561 142 H 15.779759 4.378994 10.567639 143 H 14.932081 4.877823 4.558933 144 H 15.706580 5.103335 2.948803 145 H 14.016214 4.490862 3.071248 146 H 17.995201 11.751759 4.756150 147 H 16.750887 11.291901 3.529703 148 H 18.219375 10.300672 3.738284 149 H 11.355672 7.760597 1.762377 150 H 9.912075 8.624504 1.120123 151 H 10.260139 6.943933 0.609823 152 H 9.846348 1.820162 4.237640 153 H 11.446217 1.100230 4.585869 154 H 11.138348 1.895780 2.999445 155 H 12.725906 2.251029 9.651072 156 H 11.428052 1.072715 9.293225 157 H 11.475174 1.910881 10.886649 158 H 10.668765 8.584896 12.949985 159 H 10.587340 6.834393 13.329245 160 H 9.414157 7.570215 12.176168 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.020914 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.056692 Norm of Displacement of Cartesian Coordinates: 0.125758 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18979.0022817 -0.0039852 0.023661 0.031036 Step 3 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.398523E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.236610E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.310359E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.606985Ha -20.4245745Ha 1.53E-02 1.5m 1 Ef -18978.599276Ha -20.4168657Ha 1.20E-02 1.5m 2 Ef -18978.607377Ha -20.4249670Ha 2.39E-03 1.5m 3 Ef -18978.606777Ha -20.4243668Ha 1.16E-03 1.5m 4 Ef -18978.606690Ha -20.4242799Ha 8.03E-04 1.5m 5 Ef -18978.606660Ha -20.4242501Ha 5.59E-04 1.6m 6 Ef -18978.606667Ha -20.4242568Ha 8.97E-05 1.6m 7 Ef -18978.606685Ha -20.4242751Ha 3.90E-05 1.6m 8 Ef -18978.606689Ha -20.4242794Ha 1.77E-05 1.6m 9 Ef -18978.606691Ha -20.4242809Ha 1.10E-05 1.6m 10 Ef -18978.606693Ha -20.4242825Ha 4.88E-06 1.7m 11 Ef -18978.606694Ha -20.4242836Ha 1.94E-06 1.7m 12 Ef -18978.606694Ha -20.4242840Ha 8.84E-07 1.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16097Ha -4.380eV Energy of Lowest Unoccupied Molecular Orbital: -0.11158Ha -3.036eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.829249 18.690254 17.675100 0.009408 0.003021 0.002282 df S 12.811796 18.542608 21.071530 -0.002130 0.013107 -0.004086 df Au 16.863386 21.034943 8.723079 0.004382 -0.008170 -0.003108 df S 14.867842 23.126959 5.249902 -0.009583 -0.008305 0.003304 df Au 17.999053 24.449037 13.255624 -0.000788 0.004881 -0.000067 df Au 22.305273 27.244464 14.803560 -0.002108 -0.001155 0.001880 df Au 13.022822 25.756771 11.737347 0.002382 -0.000632 -0.002036 df Au 14.528422 15.346716 13.133147 -0.003748 -0.002673 0.000148 df Au 9.902692 17.675614 14.502421 0.002143 -0.001659 0.001770 df Au 15.925977 10.366476 11.671822 -0.000974 0.002412 -0.002114 df Au 23.272861 22.457663 13.331977 0.001518 0.000567 -0.000096 df Au 25.990440 20.080849 17.011448 0.000264 0.000190 -0.002751 df Au 21.592039 25.678508 9.681840 -0.000067 -0.000045 0.003490 df Au 27.807942 20.597641 11.954589 -0.002006 -0.001997 -0.001770 df Au 13.612737 20.902635 13.153839 -0.001224 0.001014 -0.000076 df S 6.924330 14.629525 15.935017 0.008435 -0.003149 0.008381 df S 31.592544 18.674274 10.485753 -0.007409 -0.006236 -0.009065 df Au 24.163097 16.887725 13.305998 0.004172 -0.002129 -0.000034 df Au 20.167356 21.516553 17.769097 -0.002023 -0.008589 0.003061 df S 21.424186 24.110845 21.241563 0.011541 -0.005785 -0.003562 df Au 21.885810 19.700723 8.791076 -0.010654 -0.000076 -0.000847 df S 24.809063 20.483974 5.353071 -0.003030 0.011984 0.001300 df Au 24.395526 11.731291 14.718398 -0.001239 0.002656 0.001891 df S 20.438316 28.503862 6.292243 -0.008847 0.009906 0.009005 df S 21.143587 31.306501 16.336452 -0.007727 -0.005914 0.008179 df Au 19.786148 13.316966 13.210181 0.000157 -0.001306 -0.000333 df S 28.487618 10.688300 16.325258 -0.000966 0.010516 0.008472 df Au 23.476445 13.257361 9.616740 -0.000602 0.000071 0.003358 df S 26.646566 12.940630 6.329354 0.013530 0.004733 0.010614 df S 28.436869 18.306580 20.416732 0.007630 -0.011205 -0.009570 df Au 16.294071 12.069447 16.789633 -0.000264 -0.000181 -0.002728 df S 13.474410 10.786385 20.130893 -0.012606 -0.001484 -0.009242 df S 12.392699 8.085428 10.089698 -0.001743 0.009678 -0.008582 df S 12.865279 29.988824 10.238701 0.008873 -0.003599 -0.008393 df Au 20.459215 16.353212 17.742526 -0.006750 0.006949 0.001534 df S 22.000901 13.810940 21.180169 -0.010504 -0.008133 -0.003902 df Au 18.209724 16.046451 8.710921 0.003918 0.008528 -0.002839 df S 17.511792 13.237702 5.247349 0.012240 -0.003156 0.003489 df Au 14.213049 24.453119 16.841051 0.000209 -0.000403 -0.002695 df Au 11.788008 17.824691 9.442522 0.000348 0.000483 0.003847 df S 10.010591 15.332473 6.038135 -0.003373 -0.015012 0.009569 df S 14.427135 27.462619 20.257441 0.005382 0.011624 -0.008831 df Au 10.225079 12.671000 17.975442 0.002628 0.001403 -0.000659 df Au 11.156212 11.759588 8.137956 0.002138 0.004695 -0.000391 df Au 17.734725 29.387613 18.227302 0.000219 -0.002790 -0.000942 df Au 16.695936 29.265754 8.325532 0.000942 -0.002762 0.001041 df Au 28.469814 14.521668 18.321105 -0.002448 0.000028 -0.001712 df Au 29.097642 15.749109 8.471181 -0.004643 -0.000427 -0.000615 df Au 19.673287 9.925041 7.077149 0.001914 -0.000107 -0.001404 df S 21.836607 6.608842 8.908597 -0.014610 0.002551 0.005819 df Au 20.853147 6.848362 13.136927 -0.000100 -0.000412 0.000390 df Au 20.982017 10.068093 19.250977 -0.001150 0.001570 0.001978 df S 19.988892 6.267645 17.352791 0.013591 0.007284 -0.005448 df Au 26.448621 24.008096 7.328221 -0.001251 0.003731 -0.000295 df S 28.185605 27.516576 9.210931 0.004704 -0.014332 0.003872 df Au 28.349505 26.593361 13.474203 0.000401 0.000158 0.000119 df Au 25.273526 25.128728 19.476372 0.003137 -0.001627 0.000658 df S 29.116946 26.176567 17.750966 -0.013521 0.007177 -0.004280 df Au 10.902745 22.872100 7.032192 -0.002416 -0.002458 -0.000438 df S 6.926817 22.650660 8.760193 0.010571 0.011376 0.003993 df Au 7.508694 23.252929 13.044476 -0.000596 -0.000336 0.000225 df Au 10.111165 21.342150 19.169040 0.001273 0.001910 0.001412 df S 7.344548 24.128602 17.317504 0.000931 -0.015153 -0.003729 df Au 18.899127 18.893208 13.233301 -0.000254 0.000190 -0.000252 df C 6.610319 15.841306 6.269290 0.003512 0.000286 -0.001555 df C 13.421453 5.928012 7.608490 0.002935 0.002473 0.006322 df C 4.918562 16.028108 18.361289 0.003681 0.002560 -0.006225 df C 13.203851 7.374270 19.805949 0.005730 0.005580 -0.000115 df C 4.128066 23.522591 18.376548 0.005030 0.003551 0.002105 df C 4.941798 25.207649 7.597313 0.001561 -0.005939 -0.001814 df C 14.971616 20.858310 2.677307 0.005043 0.004845 0.005385 df C 14.361258 20.172360 23.666995 -0.005049 -0.002930 -0.002886 df C 11.608734 29.404022 19.923571 0.002001 -0.007522 0.000334 df C 23.293400 32.252957 18.856922 0.000606 -0.004048 -0.006541 df C 22.506506 31.225624 6.653685 0.000982 -0.008257 -0.000095 df C 10.502830 30.250640 7.746207 0.000786 -0.004160 0.006342 df C 22.801989 21.605980 2.816974 0.006222 -0.005780 0.006633 df C 31.419610 27.978804 8.134233 -0.005959 0.001703 -0.001799 df C 30.177187 29.233575 18.918714 0.000553 -0.006207 0.002044 df C 22.026374 21.901210 23.795930 -0.006546 0.003653 -0.005077 df C 31.537744 19.768210 20.154646 -0.007500 0.002289 -0.000079 df C 28.150401 8.242652 18.740773 -0.000115 0.002748 -0.001052 df C 27.907415 9.750034 6.643563 -0.001918 0.002800 -0.001504 df C 33.028401 20.642204 8.051190 -0.004054 0.000895 0.006430 df C 19.490816 14.472367 2.731836 -0.007213 0.001821 0.005109 df C 20.637805 3.625139 7.695255 0.006474 0.003257 0.001054 df C 22.062547 3.797778 18.541973 -0.006991 0.001071 -0.001128 df C 19.736173 14.339640 23.706997 0.005225 -0.002083 -0.002565 df H 5.657452 14.387754 5.136087 0.000031 -0.000429 -0.000183 df H 6.244936 17.724966 5.482332 0.000742 0.000359 -0.000016 df H 5.946148 15.779208 8.230439 -0.000597 0.000443 0.000001 df H 11.723291 5.298625 6.589866 -0.000542 0.000455 -0.000356 df H 14.313578 4.286241 8.508376 -0.000837 -0.000856 -0.000496 df H 14.714315 6.823486 6.258500 -0.001568 -0.000347 -0.001863 df H 5.993230 17.117917 19.758971 -0.000909 -0.001663 0.001888 df H 3.941562 14.472984 19.333120 0.000267 -0.000423 0.000277 df H 3.505977 17.221390 17.422888 -0.001192 -0.000756 0.000468 df H 14.969312 6.494338 20.443910 -0.001059 -0.001779 0.000946 df H 12.795415 6.811997 17.854955 -0.001441 -0.000249 0.000334 df H 11.646634 6.767982 21.039119 -0.000318 0.000650 0.000643 df H 4.083881 23.548385 20.448997 -0.000794 -0.000504 0.000397 df H 3.418989 21.710322 17.672794 -0.000342 0.000681 -0.001147 df H 2.951799 25.055309 17.619324 0.000154 -0.000006 -0.001006 df H 3.026081 24.842417 8.306893 -0.000139 -0.000312 0.000948 df H 4.951615 25.175264 5.524551 -0.000284 0.000721 -0.000436 df H 5.583882 27.050487 8.286787 -0.000512 -0.000092 0.001140 df H 14.144619 19.039609 3.228100 -0.001067 0.000660 -0.000591 df H 16.938904 20.606824 2.078313 -0.000850 -0.000682 -0.001493 df H 13.873481 21.655372 1.106120 -0.000441 0.000488 0.000512 df H 15.317437 21.895870 23.029106 0.001418 -0.001281 -0.000120 df H 15.766689 18.850083 24.426600 0.000113 -0.000072 -0.000887 df H 12.966691 20.617886 25.135573 0.000284 -0.000071 0.000744 df H 11.838089 31.027787 21.196967 0.000634 -0.000276 0.000283 df H 9.955117 28.298632 20.507171 -0.001059 0.001789 0.000891 df H 11.360434 30.080486 17.981875 0.000470 0.001286 0.000239 df H 22.403711 33.830055 19.876060 -0.000454 0.000010 0.000307 df H 25.052724 32.922192 17.988048 -0.000248 0.001407 0.000549 df H 23.672618 30.720346 20.199791 -0.000928 0.001484 0.001944 df H 22.527005 31.927812 8.602096 -0.000864 0.001102 -0.000391 df H 21.784517 32.708556 5.391356 -0.000701 -0.000237 -0.000589 df H 24.424488 30.700139 6.070195 0.000102 0.002046 -0.000865 df H 8.631192 30.305825 8.636941 -0.000563 0.001468 -0.000457 df H 10.617138 28.705355 6.369162 0.000424 0.001742 -0.001895 df H 10.832857 32.049571 6.761618 0.000744 0.000065 -0.000307 df H 21.880909 19.970490 1.936067 0.000967 0.001645 -0.002669 df H 23.918701 22.553671 1.345011 -0.002750 -0.000400 -0.002785 df H 21.390134 22.924278 3.560856 0.001689 -0.000375 0.001720 df H 31.439929 28.049121 6.062060 0.000934 -0.000161 -0.000488 df H 32.670464 26.474381 8.806607 0.000057 0.000618 0.001340 df H 32.055402 29.792770 8.915677 -0.000143 0.000025 0.000887 df H 28.979724 30.772480 18.225990 0.000625 -0.000138 -0.001332 df H 32.109219 29.505613 18.212678 0.000063 -0.000063 -0.000987 df H 30.172198 29.203184 20.991329 -0.000035 0.000933 0.000389 df H 20.239413 21.019322 24.362173 0.000887 -0.000550 0.001267 df H 22.794361 22.987357 25.389237 0.000527 0.000306 -0.000584 df H 23.401541 20.453549 23.240452 0.000875 0.001091 0.000535 df H 31.408660 21.747225 20.757619 0.001973 -0.000054 0.000933 df H 32.280688 19.660943 18.224584 0.000842 -0.001005 0.000336 df H 32.801263 18.736469 21.439873 -0.000437 -0.000577 0.000576 df H 28.080327 6.438988 17.717125 0.000189 0.000612 -0.001210 df H 26.422052 8.487767 19.858623 -0.000141 -0.001046 -0.000103 df H 29.818976 8.273437 19.974439 0.000376 -0.000326 0.000164 df H 28.223005 9.227883 8.623640 -0.000106 -0.000646 -0.000062 df H 29.684985 9.643909 5.578980 0.000344 0.000171 -0.000206 df H 26.495111 8.477438 5.815691 -0.000761 0.000477 -0.000109 df H 34.003884 22.216917 8.984369 0.001378 -0.000196 -0.000490 df H 31.649999 21.344648 6.671283 0.001402 -0.001089 -0.001888 df H 34.432394 19.476758 7.057766 -0.000301 -0.000484 -0.000377 df H 21.462687 14.670038 3.339220 -0.000063 -0.001486 -0.000481 df H 18.735598 16.302667 2.123418 0.001077 -0.000075 -0.001280 df H 19.399880 13.130669 1.149784 -0.000079 -0.000699 0.000416 df H 18.600240 3.442006 8.004979 0.000002 0.000017 0.000150 df H 21.622310 2.073705 8.657548 -0.001120 -0.000978 0.000271 df H 21.037952 3.576528 5.660493 -0.000328 0.000465 -0.000277 df H 24.056089 4.260773 18.235059 -0.000132 -0.000027 -0.000079 df H 21.608886 2.024984 17.564446 0.001282 -0.000724 -0.000395 df H 21.699168 3.608824 20.574675 0.000223 0.000726 0.000348 df H 20.150756 16.220078 24.475360 0.000064 -0.000121 -0.000868 df H 20.003879 12.910396 25.185851 -0.000121 0.000159 0.000713 df H 17.787355 14.297302 23.005161 0.000444 0.001559 -0.000310 df binding energy -20.8239158Ha -566.64782eV -13067.465kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6591469Ha Electrostatic = -1.5978008Ha Exchange-correlation = 7.5267413Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996318Ha ===================== Total DFT-D energy = -18979.0063259Ha Total Energy Binding E Time Iter Ef -18979.006326Ha -20.8239158Ha 1.8m 14 Df binding energy extrapolated to T=0K -20.8239158 Ha -566.64782 eV Evaluating last optimization step: Predicted energy change = -0.020914 Ha Actual energy change = -0.004044 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.376478 9.890456 9.353260 2 S 6.779710 9.812326 11.150574 3 Au 8.923719 11.131212 4.616054 4 S 7.867723 12.238260 2.778128 5 Au 9.524689 12.937873 7.014574 6 Au 11.803442 14.417149 7.833707 7 Au 6.891381 13.629896 6.211137 8 Au 7.688110 8.121133 6.949762 9 Au 5.240279 9.353532 7.674351 10 Au 8.427664 5.485703 6.176462 11 Au 12.315467 11.884083 7.054978 12 Au 13.753548 10.626328 9.002070 13 Au 11.426015 13.588481 5.123409 14 Au 14.715329 10.899802 6.326096 15 Au 7.203550 11.061198 6.960712 16 S 3.664198 7.741611 8.432448 17 S 16.718054 9.882000 5.548821 18 Au 12.786560 8.936599 7.041231 19 Au 10.672105 11.386070 9.403001 20 S 11.337191 12.758910 11.240551 21 Au 11.581472 10.425174 4.652037 22 S 13.128391 10.839652 2.832723 23 Au 12.909557 6.207932 7.788641 24 S 10.815491 15.083594 3.329711 25 S 11.188704 16.566687 8.644878 26 Au 10.470379 7.047035 6.990526 27 S 15.074998 5.656005 8.638955 28 Au 12.423200 7.015493 5.088960 29 S 14.100755 6.847887 3.349350 30 S 15.048143 9.687425 10.804069 31 Au 8.622451 6.386876 8.884691 32 S 7.130351 5.707909 10.652810 33 S 6.557934 4.278624 5.339238 34 S 6.808012 15.869402 5.418087 35 Au 10.826550 8.653747 9.388940 36 S 11.642376 7.308435 11.208063 37 Au 9.636171 8.491416 4.609621 38 S 9.266841 7.005090 2.776777 39 Au 7.521221 12.940033 8.911900 40 Au 6.237945 9.432420 4.996767 41 S 5.297377 8.113595 3.195243 42 S 7.634511 14.532592 10.719776 43 Au 5.410879 6.705204 9.512194 44 Au 5.903613 6.222906 4.306421 45 Au 9.384812 15.551255 9.645473 46 Au 8.835109 15.486770 4.405682 47 Au 15.065577 7.684536 9.695111 48 Au 15.397809 8.334069 4.482756 49 Au 10.410655 5.252106 3.745066 50 S 11.555435 3.497248 4.714227 51 Au 11.035010 3.623997 6.951762 52 Au 11.103205 5.327805 10.187178 53 S 10.577666 3.316695 9.182702 54 Au 13.996008 12.704537 3.877927 55 S 14.915180 14.561145 4.874215 56 Au 15.001912 14.072601 7.130241 57 Au 13.374174 13.297550 10.306452 58 S 15.408024 13.852042 9.393407 59 Au 5.769484 12.103394 3.721276 60 S 3.665514 11.986213 4.635694 61 Au 3.973430 12.304920 6.902840 62 Au 5.350598 11.293780 10.143819 63 S 3.886568 12.768306 9.164028 64 Au 10.000988 9.997855 7.002761 65 C 3.498030 8.382858 3.317565 66 C 7.102327 3.136969 4.026239 67 C 2.602791 8.481710 9.716376 68 C 6.987177 3.902296 10.480857 69 C 2.184478 12.447619 9.724450 70 C 2.615087 13.339313 4.020325 71 C 7.922638 11.037742 1.416770 72 C 7.599651 10.674753 12.524035 73 C 6.143078 15.559939 10.543100 74 C 12.326336 17.067530 9.978653 75 C 11.909930 16.523889 3.520979 76 C 5.557858 16.007949 4.099116 77 C 12.066293 11.433392 1.490678 78 C 16.626542 14.805746 4.304451 79 C 15.969080 15.469742 10.011352 80 C 11.655855 11.589621 12.592264 81 C 16.689056 10.460886 10.665379 82 C 14.896551 4.361823 9.917190 83 C 14.767968 5.159496 3.515622 84 C 17.477877 10.923384 4.260506 85 C 10.314096 7.658447 1.445625 86 C 10.921056 1.918341 4.072154 87 C 11.674997 2.009698 9.811990 88 C 10.443933 7.588210 12.545203 89 H 2.993795 7.613671 2.717900 90 H 3.304678 9.379648 2.901125 91 H 3.146566 8.349997 4.355361 92 H 6.203698 2.803912 3.487207 93 H 7.574419 2.268181 4.502439 94 H 7.786480 3.610834 3.311855 95 H 3.171481 9.058411 10.455997 96 H 2.085785 7.658773 10.230646 97 H 1.855283 9.113167 9.219795 98 H 7.921419 3.436656 10.818452 99 H 6.771042 3.604753 9.448435 100 H 6.163133 3.581462 11.133422 101 H 2.161097 12.461269 10.821143 102 H 1.809251 11.488608 9.352040 103 H 1.562025 13.258699 9.323745 104 H 1.601333 13.146041 4.395818 105 H 2.620282 13.322176 2.923466 106 H 2.954863 14.314501 4.385179 107 H 7.485010 10.075327 1.708237 108 H 8.963682 10.904662 1.099796 109 H 7.341530 11.459529 0.585333 110 H 8.105638 11.586795 12.186478 111 H 8.343373 9.975034 12.926000 112 H 6.861677 10.910515 13.301172 113 H 6.264447 16.419198 11.216952 114 H 5.268021 14.974991 10.851928 115 H 6.011683 15.917908 9.515598 116 H 11.855533 17.902094 10.517958 117 H 13.257331 17.421674 9.518865 118 H 12.527010 16.256507 10.689269 119 H 11.920778 16.895470 4.552033 120 H 11.527870 17.308623 2.852983 121 H 12.924882 16.245814 3.212209 122 H 4.567430 16.037152 4.570472 123 H 5.618347 15.190220 3.370415 124 H 5.732501 16.959902 3.578094 125 H 11.578878 10.567928 1.024523 126 H 12.657231 11.934889 0.711749 127 H 11.319172 12.131006 1.884324 128 H 16.637294 14.842956 3.207904 129 H 17.288465 14.009639 4.660256 130 H 16.962988 15.765655 4.717973 131 H 15.335409 16.284095 9.644778 132 H 16.991467 15.613698 9.637734 133 H 15.966440 15.453659 11.108133 134 H 10.710236 11.122946 12.891907 135 H 12.062257 12.164385 13.435406 136 H 12.383562 10.823552 12.298317 137 H 16.620747 11.508136 10.984459 138 H 17.082204 10.404123 9.644035 139 H 17.357681 9.914913 11.345492 140 H 14.859469 3.407366 9.375499 141 H 13.981948 4.491533 10.508731 142 H 15.779523 4.378114 10.570018 143 H 14.934971 4.883185 4.563434 144 H 15.708618 5.103337 2.952269 145 H 14.020609 4.486067 3.077531 146 H 17.994081 11.756686 4.754323 147 H 16.748458 11.295102 3.530291 148 H 18.220838 10.306657 3.734809 149 H 11.357565 7.763050 1.767039 150 H 9.914452 8.627000 1.123665 151 H 10.265975 6.948451 0.608439 152 H 9.842823 1.821431 4.236053 153 H 11.442034 1.097357 4.581377 154 H 11.132805 1.892617 2.995404 155 H 12.729934 2.254704 9.649578 156 H 11.434930 1.071575 9.294705 157 H 11.482705 1.909708 10.887649 158 H 10.663321 8.583296 12.951803 159 H 10.585597 6.831887 13.327778 160 H 9.412663 7.565806 12.173807 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.019728 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 1 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 1346 primitive internals Geometry optimization: predicted energy change is -0.007788 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.246849 Norm of Displacement of Cartesian Coordinates: 0.561345 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18979.0063259 -0.0040442 0.018157 0.082773 Step 4 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.404417E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.181567E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.827731E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.617359Ha -20.4349491Ha 1.54E-02 1.9m 1 Ef -18978.612946Ha -20.4305359Ha 1.20E-02 1.9m 2 Ef -18978.621143Ha -20.4387327Ha 2.38E-03 2.0m 3 Ef -18978.620590Ha -20.4381803Ha 1.06E-03 2.0m 4 Ef -18978.620489Ha -20.4380787Ha 6.12E-04 2.0m 5 Ef -18978.620473Ha -20.4380627Ha 3.10E-04 2.0m 6 Ef -18978.620490Ha -20.4380800Ha 9.32E-05 2.0m 7 Ef -18978.620502Ha -20.4380920Ha 4.39E-05 2.1m 8 Ef -18978.620507Ha -20.4380968Ha 2.20E-05 2.1m 9 Ef -18978.620508Ha -20.4380984Ha 1.24E-05 2.1m 10 Ef -18978.620510Ha -20.4380997Ha 6.82E-06 2.1m 11 Ef -18978.620510Ha -20.4381004Ha 2.78E-06 2.1m 12 Ef -18978.620511Ha -20.4381006Ha 1.58E-06 2.2m 13 Ef -18978.620511Ha -20.4381008Ha 9.33E-07 2.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16157Ha -4.397eV Energy of Lowest Unoccupied Molecular Orbital: -0.11183Ha -3.043eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.822151 18.679654 17.673335 0.008843 0.003007 0.002189 df S 12.814364 18.522257 21.083686 -0.002052 0.009954 -0.004274 df Au 16.862182 21.044946 8.726042 0.003829 -0.007898 -0.002904 df S 14.876050 23.137937 5.238406 -0.006652 -0.006176 0.003971 df Au 17.998264 24.441433 13.255310 -0.000909 0.004134 -0.000124 df Au 22.313020 27.245751 14.814952 -0.001640 -0.000762 0.002755 df Au 13.019270 25.761852 11.725944 0.001996 -0.000634 -0.002554 df Au 14.530102 15.352984 13.132217 -0.002956 -0.002339 0.000079 df Au 9.893740 17.688490 14.515306 0.001473 -0.001325 0.002534 df Au 15.927157 10.364768 11.653659 -0.000625 0.002033 -0.002837 df Au 23.272799 22.456740 13.329547 0.001338 0.000227 -0.000278 df Au 25.985786 20.081566 17.022322 0.000382 0.000520 -0.001510 df Au 21.591352 25.666803 9.664180 0.000376 -0.000014 0.002104 df Au 27.807521 20.601085 11.937678 -0.001791 -0.001608 -0.002378 df Au 13.610568 20.909042 13.154595 -0.000843 0.001019 -0.000268 df S 6.895241 14.653167 15.950441 0.006881 -0.002014 0.006088 df S 31.609943 18.696558 10.469919 -0.006230 -0.004531 -0.006729 df Au 24.153825 16.889440 13.303114 0.003530 -0.001767 -0.000087 df Au 20.160678 21.526498 17.766347 -0.001665 -0.008239 0.002955 df S 21.409856 24.121639 21.252046 0.008266 -0.004282 -0.004163 df Au 21.890103 19.690751 8.793967 -0.009942 0.000261 -0.000811 df S 24.806202 20.462521 5.347285 -0.001123 0.008484 0.001199 df Au 24.391148 11.721616 14.723418 -0.001098 0.002188 0.002446 df S 20.446331 28.481035 6.258902 -0.006408 0.007263 0.007228 df S 21.171680 31.319614 16.350377 -0.005848 -0.004963 0.005940 df Au 19.782756 13.314902 13.208105 0.000065 -0.000984 -0.000594 df S 28.483190 10.655373 16.324787 -0.000751 0.008640 0.006230 df Au 23.462953 13.259128 9.598443 -0.000884 -0.000240 0.002117 df S 26.619393 12.937879 6.296536 0.010664 0.003716 0.008564 df S 28.428320 18.317700 20.439449 0.005575 -0.008070 -0.007684 df Au 16.295231 12.075057 16.803106 -0.000039 -0.000557 -0.001372 df S 13.486528 10.795359 20.158326 -0.009061 -0.001188 -0.007222 df S 12.398941 8.065450 10.065904 -0.001004 0.007732 -0.006087 df S 12.841912 30.000491 10.227143 0.006836 -0.003338 -0.006078 df Au 20.468576 16.353014 17.740337 -0.006603 0.006326 0.001494 df S 22.015485 13.820103 21.187541 -0.007587 -0.006665 -0.004133 df Au 18.195471 16.040839 8.713707 0.004135 0.007930 -0.002659 df S 17.489851 13.236241 5.237951 0.009190 -0.002235 0.003891 df Au 14.212279 24.452747 16.856601 -0.000095 -0.000453 -0.001621 df Au 11.795794 17.838734 9.426914 0.000148 0.000910 0.002255 df S 10.019679 15.369638 6.005973 -0.002789 -0.011591 0.007726 df S 14.421078 27.452556 20.285598 0.003797 0.008458 -0.006938 df Au 10.210528 12.696566 18.012601 0.002008 0.001311 -0.000491 df Au 11.173917 11.757464 8.092234 0.002143 0.003302 -0.000400 df Au 17.755253 29.388356 18.262564 0.000428 -0.002205 -0.000693 df Au 16.678223 29.255195 8.287455 0.000661 -0.002276 0.000763 df Au 28.460129 14.500417 18.353007 -0.001968 -0.000277 -0.001068 df Au 29.097004 15.770945 8.431898 -0.003642 -0.000011 -0.000537 df Au 19.666603 9.918173 7.078292 0.001508 -0.000675 -0.001658 df S 21.886944 6.610424 8.895054 -0.010833 0.002938 0.004568 df Au 20.859501 6.808013 13.135701 -0.000217 -0.001605 0.000203 df Au 20.967585 10.059566 19.260855 -0.001269 0.000687 0.002653 df S 19.944141 6.246352 17.364486 0.010311 0.006315 -0.004600 df Au 26.445135 24.013101 7.310526 -0.000922 0.003646 -0.001403 df S 28.164407 27.552524 9.198891 0.002778 -0.011697 0.003033 df Au 28.370106 26.613061 13.472135 0.001094 0.000679 0.000142 df Au 25.281856 25.125442 19.487588 0.003132 -0.001351 0.001632 df S 29.151128 26.157066 17.758203 -0.011157 0.004828 -0.003479 df Au 10.893520 22.861333 7.019743 -0.002433 -0.002504 -0.001359 df S 6.898114 22.615014 8.752588 0.009131 0.008505 0.003301 df Au 7.479359 23.261979 13.045469 -0.001404 0.000022 0.000195 df Au 10.105050 21.350953 19.187044 0.000567 0.001976 0.002284 df S 7.344768 24.171679 17.327635 0.001420 -0.011857 -0.003243 df Au 18.896561 18.892624 13.233647 -0.000242 0.000189 -0.000272 df C 6.610909 15.841286 6.290961 0.002607 0.000491 -0.001555 df C 13.444963 5.923547 7.568504 0.001738 0.001618 0.004473 df C 4.905355 16.066736 18.391482 0.002344 0.001404 -0.004582 df C 13.195756 7.381607 19.778623 0.003793 0.004026 0.000263 df C 4.136595 23.498028 18.397279 0.003790 0.002769 0.001413 df C 4.968560 25.223712 7.586176 0.001017 -0.004467 -0.001320 df C 14.971132 20.816834 2.696060 0.003300 0.003838 0.003833 df C 14.379176 20.198397 23.655558 -0.003772 -0.002503 -0.002054 df C 11.614727 29.417995 19.903130 0.001513 -0.005045 0.000473 df C 23.321595 32.236975 18.891068 0.000179 -0.002406 -0.004649 df C 22.496616 31.220710 6.670272 0.000522 -0.005843 -0.000326 df C 10.480276 30.239092 7.721623 0.000758 -0.002378 0.004539 df C 22.777177 21.612797 2.822106 0.004031 -0.003614 0.005032 df C 31.412470 27.946705 8.110500 -0.004675 0.001439 -0.001047 df C 30.144961 29.240334 18.940133 0.000419 -0.004632 0.001457 df C 22.036618 21.865170 23.776544 -0.004613 0.002947 -0.003757 df C 31.543464 19.757606 20.118630 -0.005209 0.001435 0.000342 df C 28.139365 8.228423 18.766260 0.000413 0.001863 -0.000865 df C 27.923765 9.762722 6.663197 -0.001607 0.001858 -0.001620 df C 33.024061 20.674287 8.020193 -0.002467 0.000261 0.004848 df C 19.519436 14.497985 2.759865 -0.005703 0.001218 0.003676 df C 20.632523 3.636244 7.690249 0.004520 0.002477 0.000858 df C 22.068395 3.812020 18.562579 -0.005010 0.000792 -0.000770 df C 19.706609 14.336816 23.692824 0.004169 -0.001407 -0.001947 df H 5.654874 14.390889 5.157556 -0.000127 -0.000084 -0.000071 df H 6.202271 17.728159 5.534122 0.000173 0.000253 -0.000092 df H 5.985853 15.744593 8.263001 -0.000245 0.000264 0.000028 df H 11.763409 5.282593 6.531559 -0.000303 0.000036 -0.000399 df H 14.347873 4.290146 8.472479 -0.000630 -0.000460 -0.000251 df H 14.750544 6.843519 6.247618 -0.001181 -0.000011 -0.001337 df H 6.008921 17.164166 19.760615 -0.000371 -0.001137 0.001356 df H 3.918291 14.529573 19.380278 -0.000201 -0.000257 0.000401 df H 3.505933 17.270618 17.447705 -0.000648 -0.000542 0.000237 df H 14.975196 6.512503 20.390976 -0.000507 -0.000705 0.000651 df H 12.793253 6.857829 17.815672 -0.001257 -0.000171 0.000265 df H 11.645564 6.739732 21.001142 -0.000237 -0.000132 0.000307 df H 4.118828 23.524298 20.469397 -0.000264 -0.000370 0.000091 df H 3.460606 21.668753 17.704693 -0.000646 0.000178 -0.000791 df H 2.919983 25.007424 17.658838 0.000083 0.000002 -0.000557 df H 3.038232 24.905820 8.276102 -0.000038 -0.000037 0.000485 df H 4.996366 25.180394 5.514695 -0.000027 0.000331 -0.000016 df H 5.649735 27.053700 8.270514 -0.000621 0.000123 0.000884 df H 14.156996 19.003478 3.284424 -0.000999 0.000139 -0.000523 df H 16.947489 20.569665 2.123144 -0.000353 -0.000201 -0.000767 df H 13.879125 21.572599 1.100372 -0.000342 0.000126 -0.000012 df H 15.306605 21.928005 22.990279 0.001272 -0.000751 -0.000044 df H 15.800559 18.903930 24.434404 0.000339 0.000018 -0.000255 df H 12.982106 20.650592 25.118672 0.000303 -0.000063 0.000335 df H 11.815109 31.051438 21.168915 0.000137 0.000086 0.000065 df H 9.963389 28.297340 20.462907 -0.000420 0.000821 0.000697 df H 11.394524 30.074646 17.951565 0.000395 0.001059 0.000258 df H 22.451610 33.812708 19.927638 -0.000123 0.000221 0.000388 df H 25.087860 32.887429 18.022074 -0.000197 0.000902 0.000225 df H 23.686470 30.674120 20.202598 -0.000846 0.000729 0.001255 df H 22.495352 31.893744 8.629052 -0.000711 0.001061 -0.000313 df H 21.801655 32.722875 5.416971 -0.000278 0.000195 -0.000281 df H 24.418209 30.679674 6.112291 -0.000105 0.000930 -0.000710 df H 8.613047 30.276991 8.620561 -0.000167 0.000997 -0.000183 df H 10.609698 28.668375 6.374772 0.000493 0.001038 -0.001280 df H 10.787228 32.030738 6.717757 0.000088 0.000120 -0.000446 df H 21.852895 19.967822 1.959503 0.000299 0.000416 -0.001376 df H 23.930127 22.551783 1.373770 -0.001114 -0.000001 -0.001349 df H 21.360026 22.940040 3.543983 0.000432 -0.000055 0.000428 df H 31.408093 28.007293 6.038859 0.000445 -0.000269 -0.000106 df H 32.638282 26.417143 8.771805 0.000535 0.000527 0.000921 df H 32.094083 29.751882 8.871663 0.000094 -0.000232 0.000393 df H 28.917495 30.761119 18.260567 0.000560 0.000468 -0.000959 df H 32.076631 29.560092 18.255285 -0.000033 0.000031 -0.000537 df H 30.126403 29.183855 21.011462 -0.000176 0.000423 0.000041 df H 20.239807 20.986626 24.318611 0.000295 -0.000248 0.000623 df H 22.809973 22.913835 25.392331 0.000500 0.000064 -0.000036 df H 23.397801 20.416802 23.186510 0.001014 0.000536 0.000567 df H 31.402886 21.743749 20.694551 0.000908 -0.000164 0.000729 df H 32.249140 19.632678 18.175690 0.000764 -0.000856 0.000167 df H 32.834148 18.748725 21.393700 0.000020 -0.000212 0.000261 df H 28.054361 6.404221 17.781201 0.000104 0.000239 -0.000470 df H 26.415611 8.509549 19.882918 -0.000220 -0.000675 -0.000293 df H 29.809341 8.270620 19.996008 0.000109 -0.000330 -0.000027 df H 28.249416 9.290298 8.653788 -0.000087 -0.000281 0.000054 df H 29.701401 9.660679 5.599610 0.000121 -0.000066 -0.000120 df H 26.535231 8.447065 5.864352 -0.000330 0.000142 -0.000077 df H 33.982419 22.255441 8.958922 0.000852 -0.000304 -0.000263 df H 31.615018 21.372492 6.668980 0.000710 -0.000820 -0.001440 df H 34.433149 19.530751 7.009871 0.000053 -0.000054 -0.000476 df H 21.478741 14.709283 3.404796 0.000536 -0.001013 -0.000488 df H 18.751185 16.331143 2.176330 0.000534 0.000009 -0.000570 df H 19.465081 13.183728 1.153805 0.000162 -0.000420 -0.000019 df H 18.596541 3.471981 8.018820 -0.000269 -0.000167 -0.000098 df H 21.620714 2.084421 8.647073 -0.000646 -0.000368 0.000347 df H 21.016056 3.578057 5.652646 -0.000225 0.000324 -0.000192 df H 24.054837 4.299576 18.247699 0.000179 -0.000097 0.000188 df H 21.623806 2.035022 17.590744 0.000644 -0.000130 -0.000338 df H 21.712848 3.619539 20.596187 0.000271 0.000430 0.000253 df H 20.091981 16.216396 24.480286 -0.000135 0.000053 -0.000326 df H 19.971419 12.900659 25.164582 -0.000112 0.000159 0.000349 df H 17.765513 14.271666 22.969216 -0.000116 0.001211 -0.000108 df binding energy -20.8374923Ha -567.01726eV -13075.985kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7332927Ha Electrostatic = -1.4982893Ha Exchange-correlation = 7.4875588Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993914Ha ===================== Total DFT-D energy = -18979.0199024Ha Total Energy Binding E Time Iter Ef -18979.019902Ha -20.8374923Ha 2.3m 15 Df binding energy extrapolated to T=0K -20.8374923 Ha -567.01726 eV Evaluating last optimization step: Predicted energy change = -0.007788 Ha Actual energy change = -0.013577 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.372721 9.884847 9.352326 2 S 6.781069 9.801556 11.157006 3 Au 8.923083 11.136506 4.617623 4 S 7.872066 12.244069 2.772045 5 Au 9.524271 12.933850 7.014408 6 Au 11.807542 14.417830 7.839735 7 Au 6.889501 13.632585 6.205102 8 Au 7.688999 8.124449 6.949270 9 Au 5.235542 9.360346 7.681169 10 Au 8.428289 5.484799 6.166851 11 Au 12.315435 11.883595 7.053692 12 Au 13.751086 10.626707 9.007825 13 Au 11.425651 13.582287 5.114064 14 Au 14.715107 10.901625 6.317147 15 Au 7.202403 11.064588 6.961112 16 S 3.648804 7.754122 8.440610 17 S 16.727261 9.893793 5.540443 18 Au 12.781654 8.937507 7.039705 19 Au 10.668571 11.391332 9.401546 20 S 11.329608 12.764622 11.246098 21 Au 11.583744 10.419897 4.653567 22 S 13.126877 10.828300 2.829661 23 Au 12.907240 6.202812 7.791297 24 S 10.819732 15.071515 3.312068 25 S 11.203571 16.573626 8.652247 26 Au 10.468584 7.045943 6.989428 27 S 15.072655 5.638580 8.638705 28 Au 12.416060 7.016429 5.079278 29 S 14.086376 6.846431 3.331983 30 S 15.043619 9.693309 10.816090 31 Au 8.623065 6.389845 8.891821 32 S 7.136763 5.712658 10.667327 33 S 6.561237 4.268052 5.326647 34 S 6.795647 15.875576 5.411971 35 Au 10.831504 8.653642 9.387782 36 S 11.650093 7.313283 11.211964 37 Au 9.628629 8.488447 4.611095 38 S 9.255230 7.004317 2.771804 39 Au 7.520814 12.939836 8.920129 40 Au 6.242065 9.439852 4.988508 41 S 5.302186 8.133262 3.178224 42 S 7.631306 14.527267 10.734676 43 Au 5.403179 6.718733 9.531858 44 Au 5.912982 6.221782 4.282226 45 Au 9.395675 15.551648 9.664133 46 Au 8.825736 15.481182 4.385533 47 Au 15.060451 7.673290 9.711993 48 Au 15.397472 8.345625 4.461968 49 Au 10.407118 5.248471 3.745671 50 S 11.582072 3.498086 4.707060 51 Au 11.038373 3.602645 6.951114 52 Au 11.095568 5.323293 10.192405 53 S 10.553985 3.305427 9.188890 54 Au 13.994163 12.707186 3.868564 55 S 14.903962 14.580168 4.867843 56 Au 15.012814 14.083025 7.129147 57 Au 13.378582 13.295811 10.312387 58 S 15.426113 13.841723 9.397236 59 Au 5.764603 12.097696 3.714688 60 S 3.650325 11.967350 4.631670 61 Au 3.957906 12.309709 6.903365 62 Au 5.347362 11.298438 10.153346 63 S 3.886684 12.791102 9.169390 64 Au 9.999629 9.997546 7.002944 65 C 3.498342 8.382847 3.329033 66 C 7.114768 3.134606 4.005080 67 C 2.595802 8.502151 9.732353 68 C 6.982893 3.906178 10.466396 69 C 2.188992 12.434621 9.735421 70 C 2.629249 13.347814 4.014431 71 C 7.922382 11.015794 1.426694 72 C 7.609132 10.688531 12.517982 73 C 6.146249 15.567333 10.532283 74 C 12.341257 17.059072 9.996723 75 C 11.904697 16.521288 3.529756 76 C 5.545923 16.001838 4.086107 77 C 12.053163 11.436999 1.493394 78 C 16.622763 14.788759 4.291892 79 C 15.952026 15.473318 10.022687 80 C 11.661276 11.570550 12.582005 81 C 16.692082 10.455275 10.646320 82 C 14.890711 4.354294 9.930677 83 C 14.776620 5.166210 3.526012 84 C 17.475581 10.940362 4.244103 85 C 10.329241 7.672003 1.460457 86 C 10.918261 1.924217 4.069504 87 C 11.678092 2.017234 9.822894 88 C 10.428288 7.586716 12.537702 89 H 2.992430 7.615330 2.729261 90 H 3.282100 9.381338 2.928531 91 H 3.167577 8.331680 4.372592 92 H 6.224928 2.795428 3.456352 93 H 7.592568 2.270248 4.483443 94 H 7.805652 3.621434 3.306097 95 H 3.179784 9.082885 10.456867 96 H 2.073470 7.688719 10.255601 97 H 1.855260 9.139218 9.232928 98 H 7.924533 3.446268 10.790440 99 H 6.769898 3.629007 9.427647 100 H 6.162567 3.566513 11.113326 101 H 2.179590 12.448523 10.831938 102 H 1.831274 11.466610 9.368920 103 H 1.545188 13.233359 9.344655 104 H 1.607763 13.179592 4.379525 105 H 2.643963 13.324891 2.918251 106 H 2.989711 14.316202 4.376568 107 H 7.491560 10.056207 1.738042 108 H 8.968225 10.884998 1.123520 109 H 7.344517 11.415728 0.582292 110 H 8.099907 11.603800 12.165932 111 H 8.361295 10.003529 12.930130 112 H 6.869835 10.927823 13.292229 113 H 6.252286 16.431713 11.202107 114 H 5.272398 14.974307 10.828504 115 H 6.029722 15.914817 9.499559 116 H 11.880881 17.892915 10.545252 117 H 13.275924 17.403278 9.536871 118 H 12.534340 16.232045 10.690755 119 H 11.904028 16.877442 4.566298 120 H 11.536939 17.316200 2.866538 121 H 12.921560 16.234984 3.234485 122 H 4.557828 16.021894 4.561805 123 H 5.614410 15.170651 3.373384 124 H 5.708355 16.949936 3.554884 125 H 11.564054 10.566516 1.036924 126 H 12.663278 11.933890 0.726968 127 H 11.303239 12.139347 1.875395 128 H 16.620447 14.820821 3.195626 129 H 17.271435 13.979350 4.641839 130 H 16.983458 15.744018 4.694682 131 H 15.302479 16.278083 9.663076 132 H 16.974222 15.642527 9.660281 133 H 15.942206 15.443431 11.118787 134 H 10.710444 11.105644 12.868854 135 H 12.070518 12.125479 13.437043 136 H 12.381583 10.804106 12.269773 137 H 16.617692 11.506296 10.951085 138 H 17.065510 10.389166 9.618161 139 H 17.375083 9.921398 11.321059 140 H 14.845729 3.388968 9.409406 141 H 13.978539 4.503059 10.521587 142 H 15.774424 4.376624 10.581431 143 H 14.948947 4.916214 4.579387 144 H 15.717305 5.112211 2.963186 145 H 14.041840 4.469994 3.103281 146 H 17.982722 11.777072 4.740857 147 H 16.729947 11.309836 3.529072 148 H 18.221238 10.335228 3.709464 149 H 11.366060 7.783818 1.801740 150 H 9.922700 8.642069 1.151664 151 H 10.300477 6.976528 0.610567 152 H 9.840865 1.837293 4.243377 153 H 11.441189 1.103028 4.575834 154 H 11.121218 1.893426 2.991251 155 H 12.729272 2.275238 9.656266 156 H 11.442825 1.076887 9.308621 157 H 11.489944 1.915378 10.899033 158 H 10.632218 8.581347 12.954410 159 H 10.568420 6.826735 13.316523 160 H 9.401104 7.552240 12.154786 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.012223 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.407204 Norm of Displacement of Cartesian Coordinates: 0.798527 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -18979.0199024 -0.0135765 0.014032 0.120750 Step 5 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.135765E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.140317E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.120750E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627501Ha -20.4450909Ha 1.54E-02 2.4m 1 Ef -18978.628301Ha -20.4458908Ha 1.21E-02 2.5m 2 Ef -18978.636625Ha -20.4542151Ha 2.47E-03 2.5m 3 Ef -18978.636103Ha -20.4536926Ha 1.00E-03 2.5m 4 Ef -18978.635996Ha -20.4535857Ha 5.30E-04 2.5m 5 Ef -18978.635988Ha -20.4535779Ha 2.15E-04 2.5m 6 Ef -18978.635999Ha -20.4535893Ha 9.71E-05 2.6m 7 Ef -18978.636006Ha -20.4535963Ha 4.78E-05 2.6m 8 Ef -18978.636010Ha -20.4536003Ha 2.33E-05 2.6m 9 Ef -18978.636012Ha -20.4536017Ha 1.29E-05 2.6m 10 Ef -18978.636013Ha -20.4536030Ha 7.02E-06 2.6m 11 Ef -18978.636014Ha -20.4536038Ha 3.02E-06 2.7m 12 Ef -18978.636014Ha -20.4536040Ha 1.76E-06 2.7m 13 Ef -18978.636014Ha -20.4536042Ha 1.00E-06 2.7m 14 Ef -18978.636014Ha -20.4536043Ha 5.85E-07 2.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16256Ha -4.423eV Energy of Lowest Unoccupied Molecular Orbital: -0.11240Ha -3.059eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.809512 18.658571 17.669678 0.007397 0.002924 0.001799 df S 12.820256 18.480877 21.106727 -0.001370 0.004447 -0.003998 df Au 16.861903 21.068101 8.732594 0.002733 -0.007227 -0.002346 df S 14.894398 23.164584 5.215090 -0.002505 -0.002186 0.004253 df Au 17.997837 24.427286 13.256504 -0.000982 0.002985 -0.000224 df Au 22.323684 27.252966 14.818926 -0.001069 -0.000714 0.003328 df Au 13.013336 25.771095 11.720819 0.001594 -0.001059 -0.002857 df Au 14.536442 15.364395 13.133368 -0.001719 -0.001891 -0.000025 df Au 9.880637 17.704777 14.522344 0.000985 -0.000687 0.003108 df Au 15.924856 10.364920 11.643980 0.000210 0.002054 -0.003289 df Au 23.272886 22.457510 13.327294 0.001037 -0.000219 -0.000526 df Au 25.987137 20.085026 17.039807 0.000893 0.001212 -0.000020 df Au 21.591998 25.657961 9.640194 0.001261 0.000262 0.000597 df Au 27.809234 20.606218 11.927722 -0.001918 -0.001047 -0.002743 df Au 13.607615 20.918229 13.156979 -0.000370 0.000990 -0.000548 df S 6.840598 14.684493 15.945117 0.004001 -0.000828 0.002388 df S 31.648251 18.730602 10.476629 -0.003777 -0.002197 -0.002869 df Au 24.137944 16.895066 13.300568 0.002532 -0.001052 -0.000165 df Au 20.149616 21.548486 17.761677 -0.000858 -0.007353 0.002504 df S 21.382621 24.144041 21.276016 0.003130 -0.001446 -0.004361 df Au 21.902015 19.672833 8.800644 -0.008250 0.000849 -0.000590 df S 24.806103 20.422900 5.338398 0.000940 0.002992 0.001518 df Au 24.385177 11.704770 14.722639 -0.001043 0.001663 0.002942 df S 20.456545 28.461618 6.215525 -0.002931 0.003212 0.004058 df S 21.213047 31.352780 16.345288 -0.003169 -0.002733 0.002027 df Au 19.777241 13.312659 13.208340 -0.000184 -0.000658 -0.000892 df S 28.480551 10.593765 16.301523 -0.000254 0.005008 0.002475 df Au 23.445459 13.259692 9.572746 -0.001149 -0.000927 0.000458 df S 26.584111 12.934132 6.251542 0.005687 0.001918 0.004641 df S 28.429305 18.331266 20.469816 0.002485 -0.003530 -0.004338 df Au 16.293568 12.077430 16.826555 0.000406 -0.001371 0.000185 df S 13.492723 10.801365 20.196899 -0.003936 -0.000700 -0.003683 df S 12.399943 8.026319 10.064921 -0.000375 0.004424 -0.002158 df S 12.797028 30.027500 10.235351 0.003737 -0.002142 -0.002307 df Au 20.491711 16.353916 17.736258 -0.006094 0.004945 0.001253 df S 22.050305 13.840880 21.202783 -0.002946 -0.003699 -0.003929 df Au 18.168462 16.030175 8.719176 0.004263 0.006528 -0.001881 df S 17.447179 13.233953 5.216646 0.004248 -0.001047 0.003614 df Au 14.206627 24.458044 16.881135 -0.000920 -0.000403 -0.000223 df Au 11.803917 17.856808 9.404703 -0.000404 0.001499 0.000208 df S 10.029438 15.418541 5.962747 -0.001709 -0.005885 0.004247 df S 14.407289 27.449184 20.325079 0.001558 0.003772 -0.003788 df Au 10.177930 12.728067 18.050603 0.001051 0.001023 -0.000155 df Au 11.192108 11.748231 8.048915 0.001633 0.001526 -0.000335 df Au 17.782513 29.401834 18.300063 0.000592 -0.001343 -0.000173 df Au 16.645598 29.251421 8.246763 0.000252 -0.001428 0.000285 df Au 28.455415 14.464357 18.382456 -0.001144 -0.000547 -0.000114 df Au 29.104702 15.802771 8.394150 -0.001995 0.000328 -0.000426 df Au 19.653723 9.914034 7.089065 0.001000 -0.001125 -0.001532 df S 21.968363 6.608722 8.867387 -0.004921 0.003064 0.002226 df Au 20.864385 6.772685 13.127611 -0.000362 -0.002577 0.000057 df Au 20.940776 10.057444 19.265390 -0.001892 -0.000243 0.003166 df S 19.868214 6.215907 17.377024 0.005301 0.004368 -0.002992 df Au 26.434101 24.021788 7.289898 -0.000877 0.003411 -0.002815 df S 28.132376 27.617667 9.181937 0.000453 -0.006897 0.002244 df Au 28.385832 26.627510 13.468293 0.001619 0.001113 0.000144 df Au 25.293379 25.109990 19.498846 0.002941 -0.001495 0.002698 df S 29.212260 26.119765 17.768118 -0.006788 0.001927 -0.002518 df Au 10.884431 22.844571 7.004791 -0.002147 -0.002748 -0.002440 df S 6.849495 22.559342 8.741339 0.005990 0.003973 0.002472 df Au 7.459376 23.272393 13.047136 -0.002050 0.000366 0.000103 df Au 10.111303 21.368676 19.206349 0.000069 0.002394 0.003237 df S 7.351766 24.248815 17.343145 0.001735 -0.006599 -0.002425 df Au 18.893620 18.892660 13.235050 -0.000234 0.000224 -0.000232 df C 6.608515 15.817958 6.337670 0.000831 0.000315 -0.000835 df C 13.474532 5.902661 7.546513 0.000197 0.000289 0.001449 df C 4.874123 16.121760 18.409554 0.000200 0.000024 -0.001553 df C 13.155814 7.387080 19.727921 0.001094 0.001283 0.000822 df C 4.153523 23.466129 18.415351 0.001376 0.001313 0.000474 df C 5.000390 25.245870 7.577899 0.000332 -0.001592 -0.000634 df C 14.972852 20.756279 2.724945 0.000779 0.001682 0.001087 df C 14.398458 20.233557 23.644811 -0.001344 -0.001554 -0.000547 df C 11.623289 29.454104 19.854126 0.000467 -0.001587 0.000605 df C 23.361316 32.234029 18.917782 -0.000144 -0.000120 -0.001483 df C 22.470753 31.231830 6.725413 -0.000008 -0.001743 -0.000855 df C 10.437791 30.235890 7.707105 0.000234 -0.000100 0.001476 df C 22.754907 21.624740 2.821240 0.001120 -0.000987 0.001748 df C 31.404983 27.913306 8.088189 -0.001537 0.000623 -0.000390 df C 30.106871 29.246251 18.957660 0.000123 -0.001952 0.000582 df C 22.053389 21.815460 23.753333 -0.001674 0.001251 -0.001032 df C 31.567606 19.729781 20.043327 -0.001577 0.000421 0.000545 df C 28.129005 8.194901 18.782471 0.000838 0.000360 -0.000497 df C 27.962563 9.789313 6.706861 -0.000878 0.000501 -0.001272 df C 33.029642 20.721569 8.000396 0.000017 -0.000183 0.001810 df C 19.557775 14.508214 2.784404 -0.002684 0.000470 0.001137 df C 20.630528 3.645988 7.679208 0.001443 0.000987 0.000560 df C 22.069330 3.830898 18.579245 -0.001785 0.000148 -0.000107 df C 19.676500 14.331334 23.679304 0.001990 -0.000445 -0.000718 df H 5.656212 14.364714 5.205943 -0.000196 0.000126 0.000038 df H 6.134295 17.705814 5.624650 -0.000047 0.000136 -0.000142 df H 6.042729 15.671795 8.323796 -0.000028 0.000253 -0.000187 df H 11.813774 5.248666 6.488254 0.000031 -0.000285 -0.000160 df H 14.393271 4.281311 8.456437 -0.000145 -0.000013 -0.000047 df H 14.798293 6.852985 6.266328 -0.000547 0.000209 -0.000484 df H 6.016290 17.227181 19.739530 0.000219 -0.000379 0.000401 df H 3.877759 14.604756 19.415609 -0.000415 0.000035 0.000111 df H 3.492148 17.342234 17.461842 0.000047 -0.000047 0.000009 df H 14.941505 6.508329 20.305857 -0.000044 0.000293 0.000035 df H 12.763979 6.927268 17.746790 -0.000631 -0.000089 -0.000034 df H 11.605159 6.717311 20.931565 0.000100 -0.000419 -0.000036 df H 4.156952 23.491535 20.487171 0.000180 -0.000144 -0.000146 df H 3.544915 21.612353 17.730155 -0.000462 -0.000153 -0.000299 df H 2.878241 24.935080 17.697021 -0.000013 0.000049 0.000083 df H 3.054670 24.994968 8.249778 -0.000041 0.000011 -0.000103 df H 5.041622 25.191918 5.507129 0.000199 -0.000045 0.000213 df H 5.747630 27.050473 8.255681 -0.000669 0.000216 0.000487 df H 14.177713 18.958379 3.381086 -0.000506 -0.000102 -0.000025 df H 16.957056 20.506511 2.178114 0.000167 0.000146 0.000008 df H 13.883502 21.451849 1.101583 -0.000038 -0.000382 -0.000418 df H 15.278432 21.970983 22.936320 0.000626 0.000013 -0.000027 df H 15.841836 18.979661 24.448395 0.000245 0.000093 0.000227 df H 12.994892 20.694006 25.098628 0.000176 0.000078 -0.000041 df H 11.793325 31.102739 21.103650 -0.000196 0.000318 -0.000049 df H 9.963522 28.329035 20.377951 0.000216 -0.000191 0.000244 df H 11.454008 30.072527 17.885320 0.000090 0.000556 0.000201 df H 22.509816 33.807337 19.969316 0.000175 0.000205 0.000183 df H 25.138340 32.859320 18.052576 -0.000027 0.000021 -0.000025 df H 23.708894 30.637036 20.191459 -0.000423 -0.000021 0.000341 df H 22.425780 31.842959 8.703603 -0.000472 0.000412 0.000005 df H 21.804426 32.761811 5.493629 0.000298 0.000306 0.000049 df H 24.405102 30.692165 6.209144 0.000004 -0.000181 -0.000282 df H 8.572961 30.248167 8.610049 0.000163 0.000128 0.000028 df H 10.588998 28.636019 6.397673 0.000360 0.000146 -0.000285 df H 10.724537 32.020771 6.688397 -0.000334 0.000147 -0.000231 df H 21.816837 19.980094 1.973552 -0.000166 -0.000367 0.000036 df H 23.947490 22.553361 1.401149 0.000310 0.000224 0.000344 df H 21.345016 22.964733 3.536885 -0.000607 0.000207 -0.000627 df H 31.379507 27.968962 6.017108 -0.000046 -0.000284 0.000180 df H 32.579963 26.341347 8.738717 0.000508 0.000194 0.000259 df H 32.145385 29.702284 8.832465 -0.000138 -0.000044 -0.000034 df H 28.824800 30.724096 18.289913 0.000425 0.000627 -0.000359 df H 32.032303 29.636060 18.293662 0.000072 0.000115 0.000052 df H 30.078514 29.166896 21.028085 -0.000252 -0.000081 -0.000155 df H 20.249848 20.937038 24.274319 -0.000126 -0.000001 -0.000046 df H 22.841513 22.813907 25.392423 0.000119 -0.000115 0.000331 df H 23.390194 20.371751 23.100201 0.000782 -0.000018 0.000041 df H 31.432538 21.727665 20.578955 -0.000191 -0.000067 0.000262 df H 32.202951 19.574783 18.078995 0.000308 -0.000529 0.000216 df H 32.893886 18.742089 21.295903 0.000263 0.000208 -0.000059 df H 28.017780 6.347235 17.845250 -0.000003 -0.000202 0.000285 df H 26.418234 8.526974 19.905498 -0.000327 -0.000061 -0.000354 df H 29.806719 8.251404 19.999821 -0.000100 -0.000158 -0.000103 df H 28.299411 9.390605 8.710896 -0.000131 -0.000229 0.000024 df H 29.742529 9.701435 5.647219 -0.000075 -0.000196 -0.000008 df H 26.612931 8.411112 5.950090 0.000205 0.000020 0.000145 df H 33.964599 22.315054 8.941067 0.000059 -0.000178 -0.000010 df H 31.579361 21.410595 6.689389 -0.000279 -0.000277 -0.000459 df H 34.442207 19.599405 6.974080 0.000260 0.000178 -0.000219 df H 21.494309 14.729795 3.489278 0.000694 -0.000371 -0.000259 df H 18.786433 16.344607 2.215007 0.000027 0.000010 0.000131 df H 19.546696 13.217235 1.160540 0.000301 0.000208 -0.000258 df H 18.599276 3.518090 8.041537 -0.000168 -0.000184 -0.000275 df H 21.619515 2.087473 8.623408 -0.000100 0.000127 0.000177 df H 20.985609 3.572979 5.637095 -0.000023 0.000001 -0.000075 df H 24.040521 4.362039 18.246756 0.000225 -0.000016 0.000321 df H 21.644437 2.044155 17.617987 -0.000043 0.000223 -0.000109 df H 21.726856 3.633122 20.614334 0.000130 -0.000005 0.000071 df H 20.021309 16.208558 24.491948 -0.000205 0.000203 0.000222 df H 19.938497 12.883794 25.139635 -0.000131 0.000077 -0.000012 df H 17.751141 14.230727 22.918928 -0.000439 0.000519 -0.000006 df binding energy -20.8522259Ha -567.41818eV -13085.231kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7007513Ha Electrostatic = -1.4798527Ha Exchange-correlation = 7.4210773Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986215Ha ===================== Total DFT-D energy = -18979.0346359Ha Total Energy Binding E Time Iter Ef -18979.034636Ha -20.8522259Ha 2.8m 16 Df binding energy extrapolated to T=0K -20.8522259 Ha -567.41818 eV Evaluating last optimization step: Predicted energy change = -0.012223 Ha Actual energy change = -0.014734 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.366033 9.873691 9.350391 2 S 6.784187 9.779659 11.169199 3 Au 8.922935 11.148759 4.621090 4 S 7.881776 12.258170 2.759707 5 Au 9.524045 12.926363 7.015040 6 Au 11.813185 14.421649 7.841838 7 Au 6.886361 13.637476 6.202390 8 Au 7.692354 8.130488 6.949879 9 Au 5.228608 9.368964 7.684893 10 Au 8.427071 5.484880 6.161729 11 Au 12.315481 11.884003 7.052500 12 Au 13.751801 10.628538 9.017078 13 Au 11.425993 13.577608 5.101371 14 Au 14.716013 10.904341 6.311879 15 Au 7.200840 11.069450 6.962373 16 S 3.619889 7.770699 8.437793 17 S 16.747533 9.911807 5.543993 18 Au 12.773250 8.940484 7.038357 19 Au 10.662718 11.402968 9.399074 20 S 11.315196 12.776476 11.258783 21 Au 11.590047 10.410415 4.657100 22 S 13.126825 10.807333 2.824959 23 Au 12.904080 6.193898 7.790885 24 S 10.825138 15.061240 3.289114 25 S 11.225461 16.591177 8.649554 26 Au 10.465665 7.044756 6.989552 27 S 15.071258 5.605979 8.626395 28 Au 12.406803 7.016727 5.065679 29 S 14.067706 6.844448 3.308174 30 S 15.044140 9.700488 10.832160 31 Au 8.622185 6.391100 8.904229 32 S 7.140041 5.715836 10.687739 33 S 6.561767 4.247345 5.326127 34 S 6.771895 15.889869 5.416315 35 Au 10.843746 8.654120 9.385624 36 S 11.668519 7.324278 11.220029 37 Au 9.614336 8.482803 4.613989 38 S 9.232650 7.003106 2.760530 39 Au 7.517823 12.942639 8.933112 40 Au 6.246364 9.449416 4.976754 41 S 5.307350 8.159140 3.155350 42 S 7.624009 14.525482 10.755568 43 Au 5.385929 6.735403 9.551968 44 Au 5.922608 6.216896 4.259303 45 Au 9.410101 15.558780 9.683976 46 Au 8.808471 15.479186 4.363999 47 Au 15.057957 7.654208 9.727577 48 Au 15.401545 8.362466 4.441993 49 Au 10.400302 5.246281 3.751372 50 S 11.625157 3.497185 4.692419 51 Au 11.040957 3.583951 6.946832 52 Au 11.081381 5.322170 10.194805 53 S 10.513806 3.289316 9.195525 54 Au 13.988324 12.711783 3.857648 55 S 14.887012 14.614640 4.858872 56 Au 15.021135 14.090672 7.127114 57 Au 13.384680 13.287635 10.318345 58 S 15.458462 13.821984 9.402483 59 Au 5.759793 12.088826 3.706776 60 S 3.624597 11.937890 4.625717 61 Au 3.947332 12.315220 6.904247 62 Au 5.350671 11.307816 10.163562 63 S 3.890387 12.831920 9.177597 64 Au 9.998073 9.997565 7.003687 65 C 3.497075 8.370503 3.353751 66 C 7.130415 3.123554 3.993443 67 C 2.579275 8.531268 9.741917 68 C 6.961757 3.909074 10.439566 69 C 2.197950 12.417741 9.744984 70 C 2.646092 13.359539 4.010052 71 C 7.923292 10.983750 1.441979 72 C 7.619336 10.707137 12.512295 73 C 6.150780 15.586441 10.506351 74 C 12.362276 17.057513 10.010859 75 C 11.891010 16.527173 3.558935 76 C 5.523441 16.000144 4.078424 77 C 12.041378 11.443319 1.492936 78 C 16.618801 14.771086 4.280085 79 C 15.931870 15.476450 10.031962 80 C 11.670151 11.544244 12.569723 81 C 16.704858 10.440550 10.606472 82 C 14.885228 4.336555 9.939256 83 C 14.797151 5.180281 3.549118 84 C 17.478534 10.965382 4.233627 85 C 10.349529 7.677416 1.473443 86 C 10.917205 1.929374 4.063662 87 C 11.678586 2.027224 9.831713 88 C 10.412355 7.583815 12.530548 89 H 2.993138 7.601479 2.754866 90 H 3.246129 9.369513 2.976436 91 H 3.197675 8.293157 4.404763 92 H 6.251580 2.777474 3.433436 93 H 7.616591 2.265572 4.474954 94 H 7.830920 3.626443 3.315998 95 H 3.183684 9.116231 10.445709 96 H 2.052022 7.728504 10.274298 97 H 1.847965 9.177115 9.240409 98 H 7.906704 3.444060 10.745397 99 H 6.754407 3.665752 9.391197 100 H 6.141186 3.554648 11.076507 101 H 2.199765 12.431185 10.841344 102 H 1.875888 11.436765 9.382394 103 H 1.523099 13.195076 9.364860 104 H 1.616462 13.226767 4.365595 105 H 2.667912 13.330989 2.914247 106 H 3.041515 14.314494 4.368718 107 H 7.502523 10.032342 1.789194 108 H 8.973288 10.851578 1.152608 109 H 7.346833 11.351830 0.582933 110 H 8.084998 11.626544 12.137378 111 H 8.383139 10.043604 12.937533 112 H 6.876601 10.950796 13.281622 113 H 6.240759 16.458861 11.167570 114 H 5.272469 14.991080 10.783547 115 H 6.061200 15.913696 9.464504 116 H 11.911681 17.890072 10.567307 117 H 13.302637 17.388403 9.553012 118 H 12.546206 16.212421 10.684860 119 H 11.867211 16.850568 4.605749 120 H 11.538405 17.336804 2.907103 121 H 12.914624 16.241594 3.285737 122 H 4.536615 16.006640 4.556241 123 H 5.603457 15.153529 3.385503 124 H 5.675180 16.944662 3.539347 125 H 11.544973 10.573010 1.044359 126 H 12.672466 11.934724 0.741456 127 H 11.295296 12.152413 1.871639 128 H 16.605320 14.800537 3.184116 129 H 17.240574 13.939241 4.624330 130 H 17.010605 15.717772 4.673939 131 H 15.253427 16.258492 9.678605 132 H 16.950765 15.682728 9.680589 133 H 15.916864 15.434457 11.127583 134 H 10.715758 11.079403 12.845416 135 H 12.087208 12.072600 13.437091 136 H 12.377558 10.780266 12.224100 137 H 16.633383 11.497785 10.889914 138 H 17.041068 10.358529 9.566992 139 H 17.406695 9.917886 11.269306 140 H 14.826371 3.358812 9.443300 141 H 13.979928 4.512280 10.533536 142 H 15.773037 4.366455 10.583449 143 H 14.975403 4.969294 4.609608 144 H 15.739069 5.133778 2.988380 145 H 14.082956 4.450969 3.148652 146 H 17.973292 11.808618 4.731409 147 H 16.711078 11.329999 3.539872 148 H 18.226031 10.371559 3.690524 149 H 11.374298 7.794672 1.846446 150 H 9.941352 8.649193 1.172131 151 H 10.343666 6.994260 0.614132 152 H 9.842313 1.861693 4.255398 153 H 11.440554 1.104643 4.563311 154 H 11.105106 1.890739 2.983022 155 H 12.721696 2.308292 9.655767 156 H 11.453743 1.081720 9.323037 157 H 11.497357 1.922566 10.908636 158 H 10.594821 8.577200 12.960580 159 H 10.550998 6.817810 13.303322 160 H 9.393499 7.530577 12.128174 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004597 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.074057 Norm of Displacement of Cartesian Coordinates: 0.140371 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -18979.0346359 -0.0147336 0.010104 0.020248 Step 6 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.147336E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.101038E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.202475E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.638062Ha -20.4556521Ha 1.53E-02 2.9m 1 Ef -18978.630395Ha -20.4479854Ha 1.20E-02 2.9m 2 Ef -18978.638614Ha -20.4562038Ha 2.39E-03 3.0m 3 Ef -18978.638018Ha -20.4556078Ha 1.14E-03 3.0m 4 Ef -18978.637936Ha -20.4555260Ha 7.93E-04 3.0m 5 Ef -18978.637906Ha -20.4554962Ha 5.56E-04 3.0m 6 Ef -18978.637910Ha -20.4554995Ha 8.96E-05 3.0m 7 Ef -18978.637928Ha -20.4555178Ha 3.85E-05 3.1m 8 Ef -18978.637932Ha -20.4555217Ha 1.78E-05 3.1m 9 Ef -18978.637933Ha -20.4555230Ha 1.09E-05 3.1m 10 Ef -18978.637935Ha -20.4555246Ha 4.90E-06 3.1m 11 Ef -18978.637936Ha -20.4555256Ha 2.00E-06 3.1m 12 Ef -18978.637936Ha -20.4555261Ha 8.99E-07 3.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16273Ha -4.428eV Energy of Lowest Unoccupied Molecular Orbital: -0.11251Ha -3.062eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.806918 18.653401 17.669071 0.007037 0.002913 0.001702 df S 12.821278 18.470712 21.111231 -0.001221 0.003505 -0.003835 df Au 16.862793 21.074306 8.734576 0.002508 -0.007034 -0.002186 df S 14.900113 23.172167 5.210617 -0.001910 -0.001479 0.004102 df Au 17.998084 24.424475 13.257434 -0.000966 0.002789 -0.000244 df Au 22.324989 27.254805 14.817768 -0.001004 -0.000794 0.003318 df Au 13.012545 25.773089 11.722873 0.001568 -0.001191 -0.002830 df Au 14.537876 15.366918 13.134451 -0.001542 -0.001778 -0.000031 df Au 9.878998 17.706665 14.521419 0.001023 -0.000571 0.003102 df Au 15.924143 10.365171 11.645608 0.000391 0.002122 -0.003298 df Au 23.272769 22.457886 13.327701 0.000979 -0.000268 -0.000564 df Au 25.988283 20.085410 17.043492 0.001036 0.001352 0.000168 df Au 21.592198 25.657842 9.637109 0.001439 0.000338 0.000434 df Au 27.809544 20.606617 11.929172 -0.002012 -0.000969 -0.002722 df Au 13.607288 20.919794 13.158148 -0.000318 0.000967 -0.000582 df S 6.830496 14.688379 15.938837 0.003474 -0.000714 0.001788 df S 31.656027 18.735748 10.483466 -0.003296 -0.001871 -0.002215 df Au 24.134749 16.896223 13.301092 0.002352 -0.000953 -0.000172 df Au 20.146868 21.553563 17.761222 -0.000675 -0.007121 0.002369 df S 21.375755 24.148974 21.281915 0.002304 -0.000932 -0.004236 df Au 21.905166 19.668737 8.802759 -0.007858 0.000985 -0.000549 df S 24.806781 20.413738 5.337303 0.001133 0.002129 0.001633 df Au 24.384469 11.702688 14.720989 -0.001059 0.001647 0.002954 df S 20.456801 28.460753 6.210301 -0.002424 0.002573 0.003420 df S 21.219317 31.360041 16.340333 -0.002761 -0.002294 0.001405 df Au 19.776174 13.312659 13.209468 -0.000208 -0.000632 -0.000914 df S 28.481139 10.583119 16.293023 -0.000159 0.004317 0.001848 df Au 23.443312 13.259366 9.569614 -0.001142 -0.001089 0.000261 df S 26.579980 12.933880 6.246221 0.004858 0.001566 0.003949 df S 28.430899 18.331709 20.474670 0.001992 -0.002857 -0.003702 df Au 16.292201 12.077373 16.831317 0.000477 -0.001546 0.000376 df S 13.490819 10.802167 20.202868 -0.003192 -0.000614 -0.003061 df S 12.399293 8.018639 10.070141 -0.000337 0.003830 -0.001535 df S 12.788796 30.033578 10.241980 0.003250 -0.001852 -0.001702 df Au 20.497626 16.354521 17.735756 -0.005953 0.004629 0.001177 df S 22.059103 13.846361 21.206566 -0.002196 -0.003134 -0.003773 df Au 18.162022 16.028456 8.720679 0.004227 0.006184 -0.001662 df S 17.436633 13.234338 5.212436 0.003520 -0.000865 0.003396 df Au 14.205419 24.460290 16.885731 -0.001134 -0.000360 -0.000032 df Au 11.804675 17.859218 9.401893 -0.000562 0.001579 -0.000034 df S 10.030741 15.424657 5.957493 -0.001559 -0.004916 0.003613 df S 14.405181 27.451222 20.331113 0.001258 0.003065 -0.003230 df Au 10.170924 12.731904 18.052815 0.000903 0.000939 -0.000096 df Au 11.194197 11.745414 8.046178 0.001472 0.001284 -0.000312 df Au 17.786306 29.406277 18.303176 0.000561 -0.001190 -0.000092 df Au 16.639537 29.253045 8.244485 0.000207 -0.001258 0.000212 df Au 28.456171 14.458366 18.383020 -0.000975 -0.000533 0.000004 df Au 29.107456 15.807509 8.392742 -0.001706 0.000325 -0.000402 df Au 19.648762 9.916174 7.093590 0.000904 -0.001112 -0.001407 df S 21.980669 6.610398 8.862705 -0.004043 0.002948 0.001848 df Au 20.863243 6.776600 13.125664 -0.000358 -0.002530 0.000040 df Au 20.936512 10.060590 19.264960 -0.002053 -0.000319 0.003149 df S 19.854787 6.214085 17.377958 0.004561 0.003933 -0.002694 df Au 26.430063 24.021397 7.288627 -0.000967 0.003345 -0.002957 df S 28.124952 27.627600 9.180811 0.000227 -0.006081 0.002161 df Au 28.381705 26.623608 13.468368 0.001580 0.001102 0.000155 df Au 25.293056 25.104838 19.500125 0.002871 -0.001627 0.002774 df S 29.221310 26.110458 17.769832 -0.006006 0.001600 -0.002410 df Au 10.886303 22.841726 7.003362 -0.002041 -0.002838 -0.002532 df S 6.843678 22.548873 8.739156 0.005336 0.003383 0.002367 df Au 7.465219 23.271353 13.046476 -0.002010 0.000363 0.000082 df Au 10.116552 21.370682 19.207024 0.000116 0.002490 0.003296 df S 7.356765 24.261674 17.344107 0.001686 -0.005733 -0.002307 df Au 18.893201 18.892857 13.235848 -0.000236 0.000230 -0.000211 df C 6.608348 15.808870 6.350004 0.000571 0.000262 -0.000719 df C 13.479583 5.897977 7.548929 0.000037 0.000106 0.001002 df C 4.867581 16.128405 18.407387 -0.000056 -0.000094 -0.001082 df C 13.144499 7.388357 19.718819 0.000740 0.000916 0.000789 df C 4.159511 23.461463 18.413818 0.000980 0.001072 0.000352 df C 5.005851 25.247011 7.578453 0.000232 -0.001174 -0.000503 df C 14.974215 20.752873 2.726409 0.000450 0.001257 0.000717 df C 14.401329 20.235811 23.643532 -0.000927 -0.001310 -0.000345 df C 11.626488 29.463239 19.841227 0.000337 -0.001112 0.000592 df C 23.366789 32.237318 18.917649 -0.000143 0.000128 -0.001009 df C 22.462717 31.236881 6.738240 -0.000046 -0.001136 -0.000828 df C 10.430735 30.238177 7.709479 0.000135 0.000144 0.001013 df C 22.752261 21.624348 2.821632 0.000767 -0.000661 0.001236 df C 31.402035 27.908790 8.089283 -0.001029 0.000510 -0.000290 df C 30.100905 29.245021 18.955762 0.000135 -0.001487 0.000438 df C 22.054011 21.810729 23.752856 -0.001183 0.000945 -0.000649 df C 31.573330 19.721210 20.029229 -0.001076 0.000282 0.000503 df C 28.129041 8.187719 18.779089 0.000790 0.000149 -0.000404 df C 27.972118 9.795778 6.718607 -0.000697 0.000302 -0.001113 df C 33.032889 20.727301 8.002151 0.000261 -0.000184 0.001303 df C 19.559797 14.502618 2.783587 -0.002116 0.000405 0.000755 df C 20.630636 3.649110 7.677386 0.001010 0.000750 0.000482 df C 22.068255 3.835456 18.576734 -0.001317 0.000049 -0.000023 df C 19.675627 14.331882 23.678912 0.001564 -0.000290 -0.000516 df H 5.657840 14.353831 5.219203 -0.000175 0.000125 0.000044 df H 6.121083 17.696173 5.644787 -0.000031 0.000102 -0.000146 df H 6.054232 15.653892 8.338784 -0.000006 0.000258 -0.000168 df H 11.821692 5.242786 6.487462 0.000052 -0.000295 -0.000098 df H 14.400280 4.278181 8.459724 -0.000055 0.000046 -0.000028 df H 14.806355 6.852350 6.274958 -0.000446 0.000206 -0.000367 df H 6.014157 17.234589 19.732715 0.000240 -0.000280 0.000270 df H 3.870944 14.612996 19.414860 -0.000402 0.000059 0.000040 df H 3.487338 17.351095 17.460020 0.000139 0.000036 -0.000013 df H 14.928731 6.504073 20.292914 0.000000 0.000343 -0.000054 df H 12.755170 6.939354 17.734812 -0.000503 -0.000094 -0.000054 df H 11.591488 6.717531 20.918464 0.000129 -0.000388 -0.000043 df H 4.162793 23.487049 20.485688 0.000209 -0.000119 -0.000143 df H 3.563284 21.604029 17.728943 -0.000393 -0.000146 -0.000240 df H 2.876136 24.923494 17.696121 -0.000019 0.000033 0.000171 df H 3.059005 25.005945 8.250504 -0.000075 -0.000017 -0.000187 df H 5.046066 25.192463 5.507575 0.000215 -0.000070 0.000196 df H 5.765116 27.046651 8.255018 -0.000618 0.000187 0.000412 df H 14.181375 18.957081 3.390444 -0.000386 -0.000109 -0.000009 df H 16.958472 20.501636 2.180426 0.000187 0.000146 0.000094 df H 13.883870 21.443713 1.102005 0.000008 -0.000373 -0.000389 df H 15.274355 21.973580 22.927783 0.000467 0.000081 -0.000029 df H 15.847652 18.987444 24.450141 0.000200 0.000082 0.000248 df H 12.997043 20.697894 25.096163 0.000140 0.000100 -0.000077 df H 11.793610 31.115167 21.086468 -0.000206 0.000291 -0.000047 df H 9.962446 28.341777 20.359122 0.000243 -0.000267 0.000171 df H 11.468393 30.073153 17.868836 0.000029 0.000458 0.000161 df H 22.516262 33.810276 19.969872 0.000193 0.000188 0.000126 df H 25.145295 32.859872 18.053585 -0.000001 -0.000106 -0.000039 df H 23.712454 30.636858 20.187211 -0.000340 -0.000063 0.000225 df H 22.410545 31.837451 8.719346 -0.000394 0.000293 0.000016 df H 21.797134 32.770132 5.510600 0.000327 0.000262 0.000071 df H 24.400007 30.702104 6.227917 0.000023 -0.000259 -0.000169 df H 8.565470 30.247200 8.611511 0.000174 -0.000003 0.000039 df H 10.584947 28.635389 6.404108 0.000299 0.000054 -0.000159 df H 10.716602 32.022597 6.690282 -0.000331 0.000143 -0.000163 df H 21.810511 19.981650 1.974755 -0.000171 -0.000372 0.000147 df H 23.947011 22.552440 1.403364 0.000372 0.000223 0.000451 df H 21.345901 22.965536 3.541779 -0.000644 0.000209 -0.000644 df H 31.376305 27.965597 6.018189 -0.000087 -0.000261 0.000181 df H 32.567240 26.329504 8.738769 0.000411 0.000143 0.000175 df H 32.151498 29.694131 8.833366 -0.000149 0.000009 -0.000104 df H 28.808663 30.713402 18.288092 0.000372 0.000510 -0.000263 df H 32.024160 29.644635 18.291660 0.000085 0.000102 0.000126 df H 30.073647 29.166374 21.026331 -0.000252 -0.000107 -0.000136 df H 20.250330 20.932304 24.273381 -0.000142 0.000005 -0.000126 df H 22.845558 22.803555 25.393389 0.000041 -0.000130 0.000321 df H 23.386488 20.367471 23.090940 0.000664 -0.000066 0.000018 df H 31.443904 21.720863 20.559602 -0.000283 -0.000045 0.000156 df H 32.195953 19.561699 18.061173 0.000254 -0.000433 0.000221 df H 32.903803 18.733469 21.276985 0.000244 0.000237 -0.000062 df H 28.013416 6.338329 17.845953 -0.000003 -0.000199 0.000303 df H 26.421428 8.525671 19.905089 -0.000312 -0.000021 -0.000313 df H 29.808967 8.245145 19.993331 -0.000108 -0.000107 -0.000082 df H 28.309816 9.410853 8.725048 -0.000142 -0.000183 0.000024 df H 29.753109 9.711378 5.660482 -0.000085 -0.000178 0.000003 df H 26.629615 8.406936 5.968513 0.000205 0.000027 0.000115 df H 33.965138 22.323062 8.941676 -0.000049 -0.000135 0.000015 df H 31.578336 21.414583 6.695396 -0.000311 -0.000197 -0.000306 df H 34.445532 19.606350 6.975182 0.000250 0.000184 -0.000156 df H 21.493047 14.723880 3.496419 0.000600 -0.000304 -0.000222 df H 18.791382 16.339356 2.211280 -0.000010 0.000013 0.000207 df H 19.551412 13.210041 1.161225 0.000250 0.000234 -0.000268 df H 18.600323 3.527484 8.045459 -0.000126 -0.000163 -0.000278 df H 21.619256 2.088893 8.619189 -0.000035 0.000149 0.000135 df H 20.981092 3.574433 5.634564 0.000015 -0.000043 -0.000061 df H 24.036444 4.373939 18.240124 0.000195 -0.000007 0.000309 df H 21.646564 2.047529 17.616251 -0.000105 0.000216 -0.000071 df H 21.729053 3.635782 20.612164 0.000080 -0.000054 0.000044 df H 20.014932 16.208699 24.494553 -0.000173 0.000187 0.000247 df H 19.937531 12.882676 25.137589 -0.000130 0.000050 -0.000046 df H 17.753140 14.225831 22.912631 -0.000407 0.000400 -0.000002 df binding energy -20.8539777Ha -567.46585eV -13086.330kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6772635Ha Electrostatic = -1.4948138Ha Exchange-correlation = 7.4106290Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3984516Ha ===================== Total DFT-D energy = -18979.0363877Ha Total Energy Binding E Time Iter Ef -18979.036388Ha -20.8539777Ha 3.3m 14 Df binding energy extrapolated to T=0K -20.8539777 Ha -567.46585 eV Evaluating last optimization step: Predicted energy change = -0.004597 Ha Actual energy change = -0.001752 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.364661 9.870955 9.350070 2 S 6.784728 9.774280 11.171582 3 Au 8.923406 11.152042 4.622138 4 S 7.884800 12.262183 2.757340 5 Au 9.524176 12.924876 7.015532 6 Au 11.813875 14.422622 7.841225 7 Au 6.885942 13.638531 6.203477 8 Au 7.693113 8.131823 6.950452 9 Au 5.227741 9.369963 7.684404 10 Au 8.426694 5.485012 6.162590 11 Au 12.315419 11.884201 7.052716 12 Au 13.752407 10.628741 9.019027 13 Au 11.426099 13.577545 5.099738 14 Au 14.716177 10.904552 6.312646 15 Au 7.200667 11.070278 6.962992 16 S 3.614543 7.772755 8.434469 17 S 16.751648 9.914531 5.547611 18 Au 12.771559 8.941096 7.038635 19 Au 10.661263 11.405654 9.398834 20 S 11.311562 12.779087 11.261905 21 Au 11.591715 10.408247 4.658219 22 S 13.127183 10.802485 2.824379 23 Au 12.903705 6.192796 7.790012 24 S 10.825273 15.060782 3.286350 25 S 11.228779 16.595019 8.646932 26 Au 10.465101 7.044756 6.990150 27 S 15.071570 5.600346 8.621897 28 Au 12.405667 7.016554 5.064022 29 S 14.065520 6.844314 3.305358 30 S 15.044984 9.700723 10.834729 31 Au 8.621461 6.391071 8.906749 32 S 7.139034 5.716261 10.690897 33 S 6.561423 4.243281 5.328889 34 S 6.767539 15.893085 5.419822 35 Au 10.846876 8.654440 9.385358 36 S 11.673175 7.327179 11.222031 37 Au 9.610928 8.481894 4.614785 38 S 9.227069 7.003310 2.758302 39 Au 7.517184 12.943828 8.935544 40 Au 6.246765 9.450691 4.975268 41 S 5.308040 8.162377 3.152570 42 S 7.622894 14.526561 10.758762 43 Au 5.382221 6.737434 9.553138 44 Au 5.923714 6.215406 4.257854 45 Au 9.412108 15.561132 9.685624 46 Au 8.805264 15.480045 4.362793 47 Au 15.058357 7.651038 9.727875 48 Au 15.403003 8.364974 4.441248 49 Au 10.397677 5.247413 3.753766 50 S 11.631669 3.498072 4.689942 51 Au 11.040353 3.586022 6.945802 52 Au 11.079125 5.323835 10.194578 53 S 10.506701 3.288352 9.196019 54 Au 13.986187 12.711576 3.856975 55 S 14.883084 14.619896 4.858276 56 Au 15.018952 14.088607 7.127154 57 Au 13.384509 13.284908 10.319022 58 S 15.463251 13.817059 9.403390 59 Au 5.760783 12.087321 3.706019 60 S 3.621519 11.932350 4.624562 61 Au 3.950424 12.314670 6.903898 62 Au 5.353449 11.308878 10.163919 63 S 3.893032 12.838725 9.178106 64 Au 9.997851 9.997669 7.004109 65 C 3.496987 8.365694 3.360278 66 C 7.133088 3.121075 3.994721 67 C 2.575813 8.534784 9.740770 68 C 6.955769 3.909750 10.434750 69 C 2.201118 12.415272 9.744173 70 C 2.648982 13.360143 4.010344 71 C 7.924013 10.981948 1.442754 72 C 7.620855 10.708330 12.511618 73 C 6.152472 15.591274 10.499525 74 C 12.365172 17.059254 10.010789 75 C 11.886758 16.529846 3.565723 76 C 5.519707 16.001354 4.079680 77 C 12.039978 11.443112 1.493143 78 C 16.617241 14.768696 4.280664 79 C 15.928713 15.475799 10.030957 80 C 11.670480 11.541740 12.569470 81 C 16.707887 10.436015 10.599012 82 C 14.885248 4.332754 9.937466 83 C 14.802207 5.183702 3.555334 84 C 17.480252 10.968415 4.234556 85 C 10.350599 7.674455 1.473011 86 C 10.917262 1.931026 4.062698 87 C 11.678018 2.029636 9.830384 88 C 10.411893 7.584105 12.530341 89 H 2.994000 7.595720 2.761884 90 H 3.239137 9.364412 2.987093 91 H 3.203762 8.283683 4.412694 92 H 6.255770 2.774363 3.433017 93 H 7.620300 2.263916 4.476693 94 H 7.835185 3.626108 3.320565 95 H 3.182555 9.120152 10.442103 96 H 2.048415 7.732864 10.273901 97 H 1.845420 9.181804 9.239445 98 H 7.899944 3.441807 10.738547 99 H 6.749745 3.672148 9.384858 100 H 6.133951 3.554764 11.069575 101 H 2.202855 12.428811 10.840559 102 H 1.885609 11.432360 9.381752 103 H 1.521986 13.188945 9.364384 104 H 1.618756 13.232576 4.365979 105 H 2.670263 13.331277 2.914483 106 H 3.050768 14.312471 4.368367 107 H 7.504460 10.031655 1.794146 108 H 8.974037 10.848999 1.153832 109 H 7.347028 11.347524 0.583156 110 H 8.082841 11.627918 12.132860 111 H 8.386216 10.047723 12.938457 112 H 6.877739 10.952854 13.280317 113 H 6.240910 16.465437 11.158478 114 H 5.271900 14.997822 10.773583 115 H 6.068812 15.914027 9.455781 116 H 11.915093 17.891627 10.567601 117 H 13.306317 17.388695 9.553546 118 H 12.548090 16.212327 10.682612 119 H 11.859149 16.847654 4.614079 120 H 11.534547 17.341207 2.916084 121 H 12.911928 16.246854 3.295672 122 H 4.532652 16.006129 4.557015 123 H 5.601313 15.153195 3.388908 124 H 5.670981 16.945629 3.540345 125 H 11.541626 10.573834 1.044995 126 H 12.672212 11.934237 0.742628 127 H 11.295764 12.152838 1.874229 128 H 16.603625 14.798757 3.184688 129 H 17.233841 13.932974 4.624357 130 H 17.013840 15.713458 4.674416 131 H 15.244888 16.252833 9.677642 132 H 16.946455 15.687265 9.679530 133 H 15.914289 15.434180 11.126655 134 H 10.716013 11.076898 12.844920 135 H 12.089349 12.067122 13.437603 136 H 12.375596 10.778001 12.219199 137 H 16.639397 11.494186 10.879673 138 H 17.037365 10.351605 9.557561 139 H 17.411943 9.913325 11.259296 140 H 14.824061 3.354099 9.443672 141 H 13.981617 4.511591 10.533320 142 H 15.774226 4.363143 10.580015 143 H 14.980910 4.980009 4.617097 144 H 15.744667 5.139040 2.995398 145 H 14.091786 4.448759 3.158401 146 H 17.973577 11.812856 4.731731 147 H 16.710536 11.332109 3.543051 148 H 18.227790 10.375234 3.691108 149 H 11.373631 7.791542 1.850225 150 H 9.943971 8.646415 1.170159 151 H 10.346161 6.990453 0.614494 152 H 9.842867 1.866664 4.257474 153 H 11.440417 1.105394 4.561079 154 H 11.102716 1.891508 2.981683 155 H 12.719538 2.314589 9.652258 156 H 11.454868 1.083506 9.322119 157 H 11.498519 1.923973 10.907487 158 H 10.591446 8.577274 12.961959 159 H 10.550487 6.817219 13.302239 160 H 9.394557 7.527985 12.124842 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004367 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.120227 Norm of Displacement of Cartesian Coordinates: 0.237034 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -18979.0363877 -0.0017518 0.009237 0.034240 Step 7 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.175179E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.923704E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.342396E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.640482Ha -20.4580720Ha 1.53E-02 3.4m 1 Ef -18978.633013Ha -20.4506025Ha 1.20E-02 3.4m 2 Ef -18978.641257Ha -20.4588470Ha 2.38E-03 3.4m 3 Ef -18978.640663Ha -20.4582527Ha 1.11E-03 3.4m 4 Ef -18978.640585Ha -20.4581746Ha 7.67E-04 3.5m 5 Ef -18978.640556Ha -20.4581459Ha 5.18E-04 3.5m 6 Ef -18978.640564Ha -20.4581540Ha 8.93E-05 3.5m 7 Ef -18978.640581Ha -20.4581712Ha 3.88E-05 3.5m 8 Ef -18978.640585Ha -20.4581750Ha 1.82E-05 3.5m 9 Ef -18978.640586Ha -20.4581763Ha 1.10E-05 3.6m 10 Ef -18978.640588Ha -20.4581775Ha 6.11E-06 3.6m 11 Ef -18978.640589Ha -20.4581787Ha 2.27E-06 3.6m 12 Ef -18978.640589Ha -20.4581792Ha 9.85E-07 3.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16298Ha -4.435eV Energy of Lowest Unoccupied Molecular Orbital: -0.11269Ha -3.066eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.802177 18.642973 17.667910 0.006349 0.002889 0.001512 df S 12.822324 18.450506 21.118426 -0.000987 0.002088 -0.003473 df Au 16.865422 21.086517 8.738578 0.002109 -0.006624 -0.001880 df S 14.912374 23.187600 5.203275 -0.001104 -0.000467 0.003709 df Au 17.998887 24.419363 13.259589 -0.000907 0.002479 -0.000277 df Au 22.326255 27.257845 14.814258 -0.000934 -0.000990 0.003221 df Au 13.011765 25.776502 11.728952 0.001563 -0.001441 -0.002722 df Au 14.540467 15.371188 13.136910 -0.001302 -0.001563 -0.000026 df Au 9.877327 17.708239 14.518010 0.001199 -0.000390 0.003002 df Au 15.922465 10.365621 11.650972 0.000699 0.002282 -0.003258 df Au 23.272300 22.458366 13.328995 0.000870 -0.000317 -0.000623 df Au 25.990650 20.085154 17.049817 0.001308 0.001556 0.000399 df Au 21.592362 25.658566 9.633085 0.001724 0.000474 0.000259 df Au 27.809827 20.606498 11.933917 -0.002214 -0.000858 -0.002630 df Au 13.607030 20.922057 13.160779 -0.000260 0.000913 -0.000620 df S 6.814740 14.692219 15.924015 0.002650 -0.000602 0.000949 df S 31.668515 18.742458 10.498236 -0.002509 -0.001406 -0.001261 df Au 24.129037 16.897894 13.302671 0.002054 -0.000823 -0.000178 df Au 20.141212 21.562847 17.760644 -0.000344 -0.006662 0.002099 df S 21.362020 24.158148 21.292525 0.001151 -0.000174 -0.003879 df Au 21.911427 19.660594 8.807063 -0.007129 0.001239 -0.000487 df S 24.808626 20.395818 5.335848 0.001310 0.000910 0.001815 df Au 24.383457 11.700091 14.716680 -0.001097 0.001684 0.002917 df S 20.455248 28.461127 6.204125 -0.001706 0.001700 0.002396 df S 21.227530 31.372004 16.329209 -0.002163 -0.001593 0.000548 df Au 19.774098 13.312922 13.212142 -0.000227 -0.000613 -0.000925 df S 28.482816 10.566907 16.275402 -0.000032 0.003218 0.000947 df Au 23.440421 13.258424 9.565665 -0.001088 -0.001382 0.000027 df S 26.574779 12.933853 6.239858 0.003608 0.001012 0.002883 df S 28.434257 18.329766 20.481816 0.001305 -0.001921 -0.002695 df Au 16.288691 12.076656 16.839342 0.000560 -0.001848 0.000606 df S 13.484883 10.802955 20.211398 -0.002186 -0.000499 -0.002137 df S 12.397085 8.006330 10.082479 -0.000333 0.002896 -0.000654 df S 12.776115 30.044216 10.257223 0.002532 -0.001356 -0.000856 df Au 20.509186 16.355824 17.735045 -0.005664 0.004045 0.001028 df S 22.076104 13.857432 21.213977 -0.001108 -0.002243 -0.003421 df Au 18.149629 16.025691 8.723542 0.004138 0.005517 -0.001281 df S 17.416185 13.236020 5.205191 0.002499 -0.000629 0.002917 df Au 14.203708 24.465000 16.893396 -0.001509 -0.000246 0.000214 df Au 11.805577 17.862003 9.398378 -0.000866 0.001661 -0.000308 df S 10.032905 15.431965 5.951105 -0.001348 -0.003495 0.002651 df S 14.402260 27.456546 20.340131 0.000856 0.002089 -0.002358 df Au 10.159068 12.735608 18.051642 0.000684 0.000792 -0.000024 df Au 11.196584 11.740033 8.045607 0.001183 0.000955 -0.000269 df Au 17.790950 29.414676 18.305058 0.000463 -0.000943 0.000007 df Au 16.630080 29.257535 8.245935 0.000148 -0.000984 0.000122 df Au 28.458581 14.449416 18.378751 -0.000694 -0.000454 0.000128 df Au 29.112429 15.813843 8.394561 -0.001256 0.000278 -0.000350 df Au 19.637729 9.922881 7.102578 0.000735 -0.000999 -0.001128 df S 21.997557 6.616235 8.855786 -0.002846 0.002610 0.001309 df Au 20.859667 6.794347 13.122213 -0.000341 -0.002251 0.000007 df Au 20.931520 10.069612 19.264017 -0.002310 -0.000391 0.003034 df S 19.834513 6.216261 17.378170 0.003573 0.003157 -0.002238 df Au 26.422070 24.017175 7.288397 -0.001187 0.003194 -0.003086 df S 28.111237 27.639649 9.180782 0.000086 -0.004831 0.002072 df Au 28.367321 26.610480 13.469337 0.001385 0.000989 0.000174 df Au 25.289186 25.095937 19.502302 0.002702 -0.001899 0.002818 df S 29.232328 26.094221 17.772773 -0.004764 0.001263 -0.002284 df Au 10.893531 22.838187 7.001650 -0.001804 -0.003002 -0.002599 df S 6.838620 22.532098 8.735187 0.004205 0.002678 0.002233 df Au 7.484615 23.265825 13.044280 -0.001785 0.000312 0.000042 df Au 10.127803 21.370765 19.205740 0.000295 0.002636 0.003282 df S 7.367928 24.279082 17.343670 0.001443 -0.004470 -0.002166 df Au 18.892537 18.893129 13.237554 -0.000246 0.000242 -0.000163 df C 6.608817 15.791300 6.371688 0.000248 0.000197 -0.000582 df C 13.486762 5.890186 7.557943 -0.000102 -0.000116 0.000434 df C 4.856526 16.134373 18.398897 -0.000316 -0.000172 -0.000484 df C 13.124040 7.390265 19.705258 0.000322 0.000454 0.000655 df C 4.170873 23.455651 18.406263 0.000448 0.000707 0.000218 df C 5.014268 25.246090 7.582429 0.000066 -0.000618 -0.000334 df C 14.979284 20.756013 2.724780 0.000091 0.000671 0.000244 df C 14.405347 20.232075 23.642716 -0.000383 -0.000882 -0.000102 df C 11.632994 29.479424 19.818261 0.000170 -0.000511 0.000529 df C 23.373409 32.245280 18.912903 -0.000096 0.000364 -0.000408 df C 22.447962 31.246297 6.757302 -0.000057 -0.000402 -0.000673 df C 10.420607 30.244395 7.718164 0.000006 0.000371 0.000421 df C 22.748661 21.618597 2.823141 0.000344 -0.000259 0.000566 df C 31.395348 27.902275 8.096232 -0.000400 0.000375 -0.000162 df C 30.092966 29.241500 18.947606 0.000198 -0.000822 0.000258 df C 22.051082 21.808096 23.755551 -0.000543 0.000493 -0.000177 df C 31.582976 19.704242 20.007985 -0.000455 0.000125 0.000433 df C 28.130431 8.176257 18.768242 0.000643 -0.000106 -0.000254 df C 27.988982 9.807241 6.738837 -0.000422 0.000072 -0.000809 df C 33.039491 20.733285 8.008972 0.000465 -0.000141 0.000642 df C 19.558356 14.491049 2.780269 -0.001320 0.000353 0.000269 df C 20.631189 3.656247 7.675992 0.000490 0.000399 0.000324 df C 22.065534 3.845148 18.567757 -0.000712 -0.000087 0.000078 df C 19.679667 14.336141 23.680705 0.000924 -0.000085 -0.000233 df H 5.661775 14.332824 5.242551 -0.000124 0.000104 0.000052 df H 6.099867 17.677319 5.679027 -0.000013 0.000044 -0.000139 df H 6.073377 15.622162 8.364538 0.000025 0.000257 -0.000105 df H 11.832866 5.234455 6.491260 0.000055 -0.000279 -0.000001 df H 14.408954 4.271812 8.469899 0.000067 0.000120 -0.000010 df H 14.818351 6.849664 6.292920 -0.000312 0.000181 -0.000233 df H 6.007698 17.241177 19.719358 0.000217 -0.000166 0.000129 df H 3.860972 14.619504 19.407333 -0.000361 0.000072 -0.000062 df H 3.477097 17.359390 17.453300 0.000241 0.000139 -0.000030 df H 14.904036 6.495019 20.276038 0.000051 0.000328 -0.000150 df H 12.739434 6.957572 17.716932 -0.000327 -0.000084 -0.000062 df H 11.565430 6.720229 20.897695 0.000146 -0.000305 -0.000025 df H 4.169950 23.482450 20.478271 0.000218 -0.000105 -0.000107 df H 3.592592 21.593271 17.721628 -0.000282 -0.000088 -0.000156 df H 2.878544 24.908304 17.685786 -0.000013 0.000041 0.000265 df H 3.067607 25.017419 8.259043 -0.000123 -0.000099 -0.000272 df H 5.048867 25.192482 5.511212 0.000227 -0.000075 0.000139 df H 5.791735 27.037931 8.257369 -0.000502 0.000100 0.000301 df H 14.188825 18.962841 3.397777 -0.000229 -0.000112 -0.000001 df H 16.962650 20.501891 2.177131 0.000176 0.000109 0.000167 df H 13.886317 21.444085 1.101400 0.000066 -0.000291 -0.000306 df H 15.270246 21.969449 22.917185 0.000264 0.000124 -0.000013 df H 15.855148 18.989969 24.452243 0.000125 0.000046 0.000233 df H 13.000810 20.696608 25.094420 0.000089 0.000121 -0.000103 df H 11.797579 31.137188 21.055503 -0.000190 0.000206 -0.000027 df H 9.960051 28.367305 20.327462 0.000217 -0.000297 0.000077 df H 11.494398 30.074720 17.839956 -0.000030 0.000293 0.000084 df H 22.522286 33.817444 19.965041 0.000196 0.000166 0.000033 df H 25.153586 32.865959 18.051009 0.000029 -0.000242 -0.000042 df H 23.717218 30.641354 20.178166 -0.000231 -0.000085 0.000095 df H 22.386853 31.832574 8.742220 -0.000254 0.000173 0.000004 df H 21.779543 32.782907 5.535936 0.000307 0.000164 0.000071 df H 24.389655 30.721944 6.253168 0.000036 -0.000294 -0.000005 df H 8.553974 30.250133 8.617494 0.000157 -0.000152 0.000042 df H 10.578798 28.638919 6.416822 0.000198 -0.000028 -0.000029 df H 10.707149 32.028505 6.699427 -0.000288 0.000125 -0.000054 df H 21.800363 19.979872 1.976718 -0.000138 -0.000320 0.000209 df H 23.942889 22.546756 1.404856 0.000353 0.000196 0.000467 df H 21.349352 22.960741 3.554225 -0.000600 0.000174 -0.000548 df H 31.372714 27.962864 6.025044 -0.000115 -0.000214 0.000145 df H 32.546305 26.312705 8.744730 0.000265 0.000103 0.000083 df H 32.156375 29.681552 8.843311 -0.000136 0.000071 -0.000200 df H 28.786207 30.695582 18.278711 0.000294 0.000295 -0.000140 df H 32.012145 29.652190 18.279073 0.000089 0.000053 0.000210 df H 30.070567 29.168247 21.018610 -0.000244 -0.000105 -0.000083 df H 20.248167 20.929513 24.278416 -0.000138 -0.000017 -0.000203 df H 22.848807 22.795133 25.396123 -0.000068 -0.000121 0.000267 df H 23.377334 20.365474 23.081785 0.000466 -0.000087 0.000018 df H 31.466510 21.706081 20.533023 -0.000333 -0.000019 0.000006 df H 32.185638 19.538896 18.034013 0.000184 -0.000306 0.000164 df H 32.918263 18.712653 21.247108 0.000177 0.000251 -0.000026 df H 28.007628 6.325537 17.838896 0.000010 -0.000156 0.000265 df H 26.428382 8.521818 19.900050 -0.000262 0.000005 -0.000238 df H 29.814465 8.233572 19.976870 -0.000101 -0.000030 -0.000037 df H 28.328059 9.443505 8.748773 -0.000148 -0.000107 0.000010 df H 29.771766 9.729315 5.683218 -0.000078 -0.000128 0.000017 df H 26.658138 8.401566 5.998960 0.000165 0.000022 0.000035 df H 33.969422 22.332399 8.945274 -0.000160 -0.000065 0.000033 df H 31.580613 21.417769 6.706294 -0.000274 -0.000098 -0.000133 df H 34.451628 19.612079 6.982398 0.000210 0.000176 -0.000062 df H 21.486801 14.710941 3.504693 0.000431 -0.000231 -0.000161 df H 18.796841 16.328005 2.199303 -0.000019 0.000028 0.000264 df H 19.552575 13.192555 1.163003 0.000132 0.000226 -0.000255 df H 18.602374 3.543883 8.053040 -0.000064 -0.000108 -0.000257 df H 21.619132 2.093536 8.614551 0.000036 0.000139 0.000081 df H 20.974518 3.579410 5.632099 0.000070 -0.000081 -0.000043 df H 24.028998 4.394365 18.224113 0.000121 0.000000 0.000269 df H 21.648162 2.056256 17.607012 -0.000156 0.000176 -0.000028 df H 21.732395 3.641477 20.603793 -0.000007 -0.000099 0.000015 df H 20.011966 16.212633 24.499289 -0.000103 0.000134 0.000235 df H 19.941692 12.885212 25.137672 -0.000122 0.000010 -0.000074 df H 17.761328 14.222715 22.906302 -0.000314 0.000250 0.000005 df binding energy -20.8563597Ha -567.53066eV -13087.825kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6258090Ha Electrostatic = -1.5342070Ha Exchange-correlation = 7.3959144Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981804Ha ===================== Total DFT-D energy = -18979.0387697Ha Total Energy Binding E Time Iter Ef -18979.038770Ha -20.8563597Ha 3.7m 14 Df binding energy extrapolated to T=0K -20.8563597 Ha -567.53066 eV Evaluating last optimization step: Predicted energy change = -0.004367 Ha Actual energy change = -0.002382 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.362152 9.865436 9.349455 2 S 6.785281 9.763587 11.175390 3 Au 8.924797 11.158504 4.624256 4 S 7.891288 12.270349 2.753455 5 Au 9.524601 12.922170 7.016672 6 Au 11.814545 14.424230 7.839368 7 Au 6.885529 13.640338 6.206694 8 Au 7.694484 8.134083 6.951753 9 Au 5.226856 9.370797 7.682600 10 Au 8.425805 5.485250 6.165429 11 Au 12.315171 11.884455 7.053400 12 Au 13.753660 10.628606 9.022375 13 Au 11.426186 13.577929 5.097609 14 Au 14.716327 10.904489 6.315157 15 Au 7.200530 11.071476 6.964384 16 S 3.606205 7.774788 8.426626 17 S 16.758257 9.918082 5.555427 18 Au 12.768537 8.941981 7.039470 19 Au 10.658270 11.410567 9.398528 20 S 11.304294 12.783941 11.267519 21 Au 11.595028 10.403938 4.660497 22 S 13.128159 10.793002 2.823609 23 Au 12.903170 6.191422 7.787732 24 S 10.824451 15.060980 3.283082 25 S 11.233125 16.601349 8.641045 26 Au 10.464002 7.044895 6.991564 27 S 15.072457 5.591766 8.612572 28 Au 12.404136 7.016056 5.061932 29 S 14.062767 6.844300 3.301990 30 S 15.046761 9.699694 10.838510 31 Au 8.619604 6.390691 8.910996 32 S 7.135893 5.716678 10.695411 33 S 6.560255 4.236768 5.335418 34 S 6.760829 15.898715 5.427889 35 Au 10.852994 8.655129 9.384981 36 S 11.682171 7.333037 11.225953 37 Au 9.604370 8.480430 4.616300 38 S 9.216248 7.004200 2.754469 39 Au 7.516278 12.946320 8.939600 40 Au 6.247242 9.452165 4.973407 41 S 5.309185 8.166244 3.149189 42 S 7.621348 14.529379 10.763534 43 Au 5.375947 6.739393 9.552518 44 Au 5.924977 6.212558 4.257552 45 Au 9.414565 15.565576 9.686620 46 Au 8.800259 15.482421 4.363561 47 Au 15.059633 7.646301 9.725616 48 Au 15.405634 8.368325 4.442210 49 Au 10.391839 5.250962 3.758522 50 S 11.640606 3.501161 4.686280 51 Au 11.038461 3.595413 6.943976 52 Au 11.076483 5.328609 10.194079 53 S 10.495972 3.289503 9.196132 54 Au 13.981957 12.709342 3.856854 55 S 14.875826 14.626272 4.858260 56 Au 15.011340 14.081660 7.127666 57 Au 13.382461 13.280198 10.320174 58 S 15.469082 13.808467 9.404947 59 Au 5.764609 12.085448 3.705113 60 S 3.618842 11.923473 4.622462 61 Au 3.960688 12.311744 6.902736 62 Au 5.359403 11.308922 10.163240 63 S 3.898940 12.847937 9.177875 64 Au 9.997500 9.997814 7.005012 65 C 3.497235 8.356396 3.371752 66 C 7.136887 3.116952 3.999491 67 C 2.569963 8.537942 9.736277 68 C 6.944943 3.910760 10.427573 69 C 2.207131 12.412196 9.740175 70 C 2.653437 13.359655 4.012449 71 C 7.926696 10.983609 1.441891 72 C 7.622981 10.706353 12.511186 73 C 6.155915 15.599839 10.487372 74 C 12.368675 17.063467 10.008277 75 C 11.878950 16.534828 3.575810 76 C 5.514348 16.004645 4.084276 77 C 12.038073 11.440069 1.493942 78 C 16.613703 14.765248 4.284341 79 C 15.924512 15.473936 10.026641 80 C 11.668930 11.540347 12.570896 81 C 16.712991 10.427036 10.587770 82 C 14.885983 4.326689 9.931726 83 C 14.811132 5.189768 3.566039 84 C 17.483746 10.971582 4.238165 85 C 10.349836 7.668333 1.471255 86 C 10.917555 1.934802 4.061960 87 C 11.676578 2.034764 9.825634 88 C 10.414031 7.586359 12.531289 89 H 2.996082 7.584604 2.774238 90 H 3.227910 9.354434 3.005212 91 H 3.213892 8.266892 4.426323 92 H 6.261683 2.769954 3.435027 93 H 7.624890 2.260546 4.482077 94 H 7.841533 3.624686 3.330070 95 H 3.179137 9.123638 10.435035 96 H 2.043138 7.736308 10.269918 97 H 1.840000 9.186193 9.235889 98 H 7.886876 3.437016 10.729617 99 H 6.741418 3.681789 9.375397 100 H 6.120162 3.556192 11.058584 101 H 2.206643 12.426377 10.836634 102 H 1.901118 11.426667 9.377882 103 H 1.523260 13.180907 9.358915 104 H 1.623308 13.238648 4.370498 105 H 2.671745 13.331287 2.916408 106 H 3.064854 14.307857 4.369611 107 H 7.508403 10.034703 1.798026 108 H 8.976248 10.849134 1.152088 109 H 7.348323 11.347721 0.582836 110 H 8.080666 11.625732 12.127252 111 H 8.390183 10.049059 12.939570 112 H 6.879732 10.952173 13.279395 113 H 6.243010 16.477091 11.142092 114 H 5.270632 15.011331 10.756830 115 H 6.082573 15.914857 9.440498 116 H 11.918280 17.895421 10.565045 117 H 13.310704 17.391917 9.552182 118 H 12.550611 16.214706 10.677826 119 H 11.846612 16.845073 4.626184 120 H 11.525238 17.347967 2.929491 121 H 12.906450 16.257352 3.309034 122 H 4.526568 16.007681 4.560181 123 H 5.598059 15.155063 3.395636 124 H 5.665979 16.948755 3.545184 125 H 11.536255 10.572893 1.046034 126 H 12.670031 11.931229 0.743418 127 H 11.297591 12.150301 1.880815 128 H 16.601725 14.797310 3.188316 129 H 17.222763 13.924084 4.627512 130 H 17.016421 15.706801 4.679679 131 H 15.233005 16.243402 9.672678 132 H 16.940098 15.691263 9.672869 133 H 15.912659 15.435172 11.122570 134 H 10.714868 11.075422 12.847584 135 H 12.091068 12.062665 13.439049 136 H 12.370752 10.776945 12.214355 137 H 16.651360 11.486363 10.865608 138 H 17.031906 10.339539 9.543189 139 H 17.419595 9.902310 11.243485 140 H 14.820998 3.347330 9.439937 141 H 13.985297 4.509552 10.530653 142 H 15.777135 4.357019 10.571304 143 H 14.990563 4.997288 4.629651 144 H 15.754540 5.148532 3.007429 145 H 14.106879 4.445917 3.174513 146 H 17.975844 11.817796 4.733635 147 H 16.711741 11.333795 3.548818 148 H 18.231017 10.378265 3.694926 149 H 11.370325 7.784694 1.854604 150 H 9.946860 8.640408 1.163821 151 H 10.346777 6.981200 0.615435 152 H 9.843953 1.875342 4.261485 153 H 11.440352 1.107852 4.558624 154 H 11.099237 1.894142 2.980379 155 H 12.715598 2.325398 9.643785 156 H 11.455714 1.088124 9.317229 157 H 11.500288 1.926987 10.903058 158 H 10.589876 8.579356 12.964466 159 H 10.552689 6.818560 13.302283 160 H 9.398890 7.526337 12.121493 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003205 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.377296 Norm of Displacement of Cartesian Coordinates: 0.782050 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -18979.0387697 -0.0023820 0.007739 0.105635 Step 8 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.238201E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.773881E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.105635E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.640084Ha -20.4576741Ha 1.53E-02 3.8m 1 Ef -18978.637625Ha -20.4552146Ha 1.20E-02 3.8m 2 Ef -18978.645974Ha -20.4635635Ha 2.46E-03 3.8m 3 Ef -18978.645377Ha -20.4629667Ha 9.93E-04 3.8m 4 Ef -18978.645302Ha -20.4628921Ha 6.29E-04 3.9m 5 Ef -18978.645286Ha -20.4628761Ha 2.87E-04 3.9m 6 Ef -18978.645309Ha -20.4628989Ha 9.13E-05 3.9m 7 Ef -18978.645319Ha -20.4629094Ha 4.35E-05 3.9m 8 Ef -18978.645323Ha -20.4629132Ha 2.23E-05 3.9m 9 Ef -18978.645324Ha -20.4629144Ha 1.20E-05 4.0m 10 Ef -18978.645326Ha -20.4629155Ha 6.72E-06 4.0m 11 Ef -18978.645326Ha -20.4629161Ha 3.28E-06 4.0m 12 Ef -18978.645326Ha -20.4629164Ha 1.94E-06 4.0m 13 Ef -18978.645327Ha -20.4629167Ha 1.11E-06 4.0m 14 Ef -18978.645327Ha -20.4629169Ha 6.86E-07 4.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16375Ha -4.456eV Energy of Lowest Unoccupied Molecular Orbital: -0.11325Ha -3.082eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.786498 18.603830 17.663084 0.004046 0.002735 0.000794 df S 12.824933 18.375525 21.139833 -0.000453 -0.001857 -0.002199 df Au 16.877340 21.130369 8.753046 0.000829 -0.005087 -0.000874 df S 14.960210 23.243846 5.180723 0.000918 0.002214 0.002295 df Au 18.002598 24.401645 13.267444 -0.000639 0.001431 -0.000388 df Au 22.327905 27.266875 14.800174 -0.000761 -0.001705 0.002829 df Au 13.012007 25.787405 11.752823 0.001590 -0.002258 -0.002290 df Au 14.549354 15.384660 13.145572 -0.000595 -0.000809 0.000038 df Au 9.875089 17.709541 14.503804 0.001959 0.000175 0.002564 df Au 15.915514 10.367554 11.672477 0.001656 0.002842 -0.003035 df Au 23.269680 22.459241 13.333839 0.000489 -0.000376 -0.000796 df Au 25.997992 20.081735 17.069929 0.002213 0.002116 0.000972 df Au 21.591550 25.661631 9.621635 0.002589 0.000948 -0.000112 df Au 27.809296 20.603988 11.951865 -0.002902 -0.000512 -0.002286 df Au 13.607379 20.928314 13.170401 -0.000138 0.000718 -0.000695 df S 6.769194 14.698485 15.869073 0.000319 -0.000430 -0.001167 df S 31.704122 18.758179 10.547933 -0.000200 -0.000190 0.001269 df Au 24.109892 16.902675 13.308578 0.001076 -0.000443 -0.000178 df Au 20.119597 21.594655 17.757930 0.000748 -0.005065 0.001144 df S 21.310585 24.189894 21.326274 -0.001820 0.001894 -0.002475 df Au 21.933737 19.629909 8.822014 -0.004690 0.001986 -0.000253 df S 24.815639 20.329566 5.330997 0.001638 -0.002363 0.002210 df Au 24.380345 11.694449 14.699648 -0.001242 0.001834 0.002692 df S 20.445143 28.463779 6.188476 0.000227 -0.000437 -0.000481 df S 21.246535 31.407010 16.290480 -0.000534 0.000426 -0.001664 df Au 19.766442 13.314560 13.221908 -0.000268 -0.000587 -0.000892 df S 28.488967 10.522528 16.213972 0.000235 0.000072 -0.001484 df Au 23.431904 13.255801 9.554835 -0.000823 -0.002359 -0.000548 df S 26.559758 12.935498 6.223377 0.000082 -0.000592 -0.000204 df S 28.444620 18.318372 20.502796 -0.000444 0.000600 0.000329 df Au 16.274370 12.073590 16.864650 0.000736 -0.002825 0.001159 df S 13.460174 10.805065 20.235078 0.000324 -0.000177 0.000375 df S 12.386740 7.971256 10.126453 -0.000440 0.000223 0.001665 df S 12.740719 30.078063 10.312880 0.000565 0.000143 0.001298 df Au 20.551425 16.361341 17.732018 -0.004634 0.002143 0.000513 df S 22.137881 13.899434 21.239221 0.001868 0.000321 -0.002146 df Au 18.104770 16.017296 8.733263 0.003762 0.003215 -0.000169 df S 17.341744 13.244806 5.182059 -0.000227 -0.000056 0.001312 df Au 14.200519 24.481542 16.917857 -0.002677 0.000194 0.000822 df Au 11.809314 17.867828 9.388849 -0.001913 0.001823 -0.000928 df S 10.042108 15.449514 5.934357 -0.000758 0.000356 -0.000081 df S 14.394594 27.475617 20.367668 -0.000172 -0.000384 0.000161 df Au 10.122518 12.741255 18.036999 0.000099 0.000325 0.000124 df Au 11.202526 11.723224 8.050086 0.000279 0.000160 -0.000186 df Au 17.800977 29.441275 18.305519 0.000070 -0.000218 0.000247 df Au 16.602801 29.274186 8.261036 -0.000005 -0.000211 -0.000086 df Au 28.467618 14.426056 18.353769 0.000120 -0.000103 0.000332 df Au 29.126430 15.830160 8.406204 0.000012 0.000048 -0.000187 df Au 19.595538 9.954382 7.133188 0.000089 -0.000466 -0.000144 df S 22.043012 6.648789 8.836695 0.000387 0.001324 -0.000062 df Au 20.844963 6.882416 13.110175 -0.000230 -0.000992 -0.000185 df Au 20.922666 10.111350 19.260292 -0.002998 -0.000467 0.002500 df S 19.775075 6.242568 17.373687 0.000955 0.000667 -0.001028 df Au 26.393016 23.991274 7.290102 -0.001941 0.002639 -0.003267 df S 28.060560 27.662098 9.184405 0.000047 -0.001208 0.001882 df Au 28.300197 26.550743 13.473112 0.000515 0.000443 0.000182 df Au 25.265273 25.067675 19.508604 0.002069 -0.002765 0.002808 df S 29.252164 26.039753 17.780297 -0.001103 0.000533 -0.001924 df Au 10.930412 22.830150 6.998461 -0.000971 -0.003489 -0.002642 df S 6.840393 22.479326 8.724284 0.000812 0.001004 0.001951 df Au 7.573973 23.236946 13.036322 -0.000724 0.000074 -0.000115 df Au 10.169846 21.358932 19.198037 0.001013 0.003062 0.003046 df S 7.414001 24.320815 17.338125 0.000416 -0.001067 -0.001865 df Au 18.890510 18.893639 13.243198 -0.000296 0.000294 -0.000004 df C 6.616113 15.734156 6.438087 -0.000305 0.000146 -0.000354 df C 13.504698 5.868434 7.594687 -0.000281 -0.000568 -0.000898 df C 4.824051 16.142010 18.362616 -0.000744 -0.000192 0.000893 df C 13.059001 7.397170 19.667946 -0.000626 -0.000676 0.000154 df C 4.214349 23.438306 18.368277 -0.000748 -0.000348 -0.000045 df C 5.047966 25.236401 7.606747 -0.000498 0.000733 0.000119 df C 15.007879 20.784119 2.714839 -0.000641 -0.000779 -0.000785 df C 14.416463 20.197885 23.643002 0.000867 0.000388 0.000370 df C 11.656660 29.528926 19.748935 -0.000307 0.000882 0.000283 df C 23.386989 32.271457 18.890402 0.000109 0.000677 0.000967 df C 22.401466 31.271837 6.807062 -0.000117 0.001166 -0.000020 df C 10.394496 30.267760 7.755214 -0.000305 0.000695 -0.000935 df C 22.739598 21.583988 2.828849 -0.000682 0.000731 -0.001059 df C 31.365767 27.877275 8.132236 0.000879 -0.000045 0.000072 df C 30.065359 29.224558 18.908213 0.000252 0.000863 -0.000173 df C 22.029063 21.811461 23.768568 0.000975 -0.000656 0.000785 df C 31.608876 19.649642 19.950040 0.000931 -0.000244 0.000282 df C 28.137206 8.146901 18.726020 0.000049 -0.000646 0.000126 df C 28.038460 9.845622 6.799508 0.000287 -0.000052 0.000200 df C 33.058980 20.743528 8.035580 0.000690 0.000047 -0.000915 df C 19.538477 14.454420 2.768491 0.000706 0.000248 -0.000707 df C 20.633299 3.690182 7.680211 -0.000697 -0.000477 -0.000107 df C 22.053761 3.888671 18.526274 0.000726 -0.000342 0.000241 df C 19.708303 14.360700 23.690620 -0.000775 0.000368 0.000433 df H 5.679785 14.265738 5.313160 0.000048 0.000014 0.000075 df H 6.042488 17.615220 5.784662 -0.000071 -0.000209 0.000047 df H 6.136059 15.522355 8.441210 0.000094 0.000162 0.000152 df H 11.862272 5.215475 6.510199 0.000019 -0.000194 0.000256 df H 14.425666 4.250635 8.509337 0.000356 0.000292 0.000038 df H 14.851909 6.840079 6.355787 0.000009 0.000098 0.000062 df H 5.985145 17.249908 19.672428 0.000088 0.000060 -0.000144 df H 3.835936 14.625040 19.373065 -0.000221 0.000069 -0.000325 df H 3.441624 17.370448 17.425527 0.000424 0.000367 -0.000057 df H 14.822625 6.467311 20.236178 0.000191 0.000171 -0.000311 df H 12.691747 7.009940 17.667730 0.000106 0.000033 -0.000051 df H 11.479878 6.733505 20.836067 0.000118 -0.000018 0.000020 df H 4.189753 23.471596 20.440538 0.000206 -0.000103 0.000020 df H 3.686899 21.562980 17.684058 -0.000033 0.000138 0.000052 df H 2.904771 24.865777 17.628652 0.000045 0.000167 0.000444 df H 3.107126 25.039372 8.308361 -0.000178 -0.000349 -0.000395 df H 5.054849 25.190464 5.534485 0.000272 -0.000050 -0.000031 df H 5.878298 27.004539 8.276853 -0.000050 -0.000226 -0.000046 df H 14.223352 18.997715 3.409941 0.000136 -0.000079 -0.000000 df H 16.987216 20.521805 2.157570 0.000106 -0.000043 0.000271 df H 13.904960 21.468804 1.097830 0.000199 0.000027 -0.000039 df H 15.262798 21.932425 22.892211 -0.000180 0.000130 0.000050 df H 15.875036 18.969937 24.456898 -0.000080 -0.000074 0.000110 df H 13.013378 20.668437 25.094480 -0.000035 0.000132 -0.000123 df H 11.818226 31.204865 20.960295 -0.000102 -0.000057 0.000084 df H 9.954680 28.450637 20.233614 0.000067 -0.000167 -0.000225 df H 11.577951 30.079740 17.754692 0.000006 -0.000311 -0.000168 df H 22.529533 33.839237 19.942155 0.000154 0.000117 -0.000222 df H 25.170202 32.893572 18.035939 0.000089 -0.000482 -0.000033 df H 23.728369 30.660236 20.145925 0.000017 -0.000079 -0.000161 df H 22.320764 31.819147 8.801887 0.000138 -0.000040 -0.000056 df H 21.717948 32.816485 5.605234 0.000172 -0.000119 0.000006 df H 24.354128 30.781075 6.312319 0.000052 -0.000290 0.000353 df H 8.522626 30.268766 8.644176 0.000066 -0.000445 0.000037 df H 10.563190 28.657401 6.461965 -0.000053 -0.000152 0.000208 df H 10.686867 32.051025 6.738650 -0.000113 0.000056 0.000228 df H 21.770428 19.958195 1.983458 0.000017 -0.000127 0.000217 df H 23.926600 22.512728 1.405655 0.000154 0.000085 0.000300 df H 21.364005 22.928005 3.596666 -0.000293 0.000001 -0.000033 df H 31.362397 27.954101 6.060890 -0.000169 -0.000074 0.000011 df H 32.475898 26.259779 8.779563 -0.000007 0.000043 -0.000057 df H 32.153471 29.637109 8.898148 -0.000060 0.000218 -0.000382 df H 28.719352 30.638108 18.234075 0.000179 -0.000209 0.000144 df H 31.970394 29.658687 18.215804 0.000054 -0.000159 0.000372 df H 30.065397 29.176530 20.980505 -0.000209 -0.000076 0.000060 df H 20.230284 20.932779 24.305029 -0.000083 -0.000122 -0.000331 df H 22.848153 22.785868 25.405037 -0.000345 -0.000043 0.000060 df H 23.337398 20.370692 23.062150 -0.000069 -0.000065 0.000084 df H 31.536852 21.655435 20.468003 -0.000299 0.000024 -0.000353 df H 32.152974 19.473233 17.959451 -0.000029 0.000007 -0.000184 df H 32.955730 18.638673 21.159669 -0.000047 0.000229 0.000098 df H 27.991677 6.293657 17.805558 0.000084 0.000005 0.000052 df H 26.453175 8.513824 19.876702 -0.000042 0.000045 0.000006 df H 29.834731 8.200902 19.916084 -0.000054 0.000176 0.000096 df H 28.381956 9.542957 8.818242 -0.000117 -0.000005 -0.000061 df H 29.826046 9.787577 5.750426 -0.000015 0.000056 0.000057 df H 26.742705 8.391120 6.091246 0.000064 -0.000158 -0.000206 df H 33.987164 22.351409 8.959294 -0.000349 0.000132 0.000060 df H 31.590581 21.419707 6.741223 -0.000080 0.000110 0.000218 df H 34.467510 19.617598 7.011222 0.000073 0.000115 0.000192 df H 21.452840 14.671003 3.525848 -0.000091 -0.000093 -0.000016 df H 18.800250 16.290166 2.153826 0.000043 0.000044 0.000265 df H 19.540245 13.132680 1.171325 -0.000234 0.000200 -0.000171 df H 18.609515 3.603763 8.085105 0.000090 0.000048 -0.000196 df H 21.619847 2.121877 8.611504 0.000177 0.000067 -0.000026 df H 20.954035 3.605753 5.633168 0.000215 -0.000084 0.000013 df H 24.003019 4.467743 18.160559 -0.000071 -0.000028 0.000166 df H 21.646960 2.099556 17.560722 -0.000229 0.000037 0.000048 df H 21.741789 3.670148 20.564202 -0.000278 -0.000138 -0.000053 df H 20.022212 16.237363 24.513803 0.000116 -0.000034 0.000124 df H 19.971271 12.907354 25.145139 -0.000078 -0.000089 -0.000121 df H 17.801483 14.227648 22.894633 0.000016 -0.000090 0.000028 df binding energy -20.8604029Ha -567.64069eV -13090.362kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4943134Ha Electrostatic = -1.6337053Ha Exchange-correlation = 7.3591795Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3974859Ha ===================== Total DFT-D energy = -18979.0428129Ha Total Energy Binding E Time Iter Ef -18979.042813Ha -20.8604029Ha 4.2m 16 Df binding energy extrapolated to T=0K -20.8604029 Ha -567.64069 eV Evaluating last optimization step: Predicted energy change = -0.003205 Ha Actual energy change = -0.004043 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.353855 9.844723 9.346901 2 S 6.786662 9.723909 11.186718 3 Au 8.931104 11.181709 4.631912 4 S 7.916602 12.300113 2.741521 5 Au 9.526565 12.912794 7.020829 6 Au 11.815418 14.429009 7.831915 7 Au 6.885658 13.646107 6.219326 8 Au 7.699187 8.141211 6.956337 9 Au 5.225672 9.371485 7.675083 10 Au 8.422127 5.486273 6.176809 11 Au 12.313784 11.884918 7.055964 12 Au 13.757545 10.626796 9.033018 13 Au 11.425756 13.579550 5.091550 14 Au 14.716046 10.903161 6.324655 15 Au 7.200715 11.074787 6.969476 16 S 3.582103 7.778103 8.397552 17 S 16.777099 9.926401 5.581726 18 Au 12.758406 8.944510 7.042596 19 Au 10.646832 11.427399 9.397092 20 S 11.277076 12.800741 11.285378 21 Au 11.606834 10.387701 4.668409 22 S 13.131871 10.757943 2.821042 23 Au 12.901523 6.188436 7.778719 24 S 10.819104 15.062383 3.274801 25 S 11.243182 16.619874 8.620551 26 Au 10.459951 7.045762 6.996733 27 S 15.075712 5.568282 8.580065 28 Au 12.399630 7.014668 5.056201 29 S 14.054819 6.845171 3.293269 30 S 15.052245 9.693665 10.849612 31 Au 8.612026 6.389069 8.924389 32 S 7.122817 5.717794 10.707942 33 S 6.554780 4.218207 5.358688 34 S 6.742098 15.916625 5.457341 35 Au 10.875346 8.658049 9.383380 36 S 11.714862 7.355264 11.239312 37 Au 9.580632 8.475988 4.621444 38 S 9.176855 7.008849 2.742227 39 Au 7.514591 12.955074 8.952544 40 Au 6.249220 9.455248 4.968365 41 S 5.314055 8.175531 3.140326 42 S 7.617291 14.539471 10.778106 43 Au 5.356606 6.742382 9.544769 44 Au 5.928121 6.203663 4.259922 45 Au 9.419871 15.579652 9.686864 46 Au 8.785824 15.491232 4.371552 47 Au 15.064414 7.633940 9.712396 48 Au 15.413043 8.376960 4.448371 49 Au 10.369512 5.267632 3.774721 50 S 11.664659 3.518388 4.676178 51 Au 11.030679 3.642018 6.937606 52 Au 11.071798 5.350696 10.192108 53 S 10.464519 3.303425 9.193759 54 Au 13.966583 12.695635 3.857756 55 S 14.849009 14.638152 4.860178 56 Au 14.975819 14.050048 7.129664 57 Au 13.369807 13.265242 10.323509 58 S 15.479578 13.779644 9.408928 59 Au 5.784125 12.081195 3.703426 60 S 3.619780 11.895547 4.616692 61 Au 4.007974 12.296462 6.898525 62 Au 5.381651 11.302660 10.159164 63 S 3.923320 12.870021 9.174941 64 Au 9.996427 9.998083 7.007999 65 C 3.501096 8.326157 3.406889 66 C 7.146379 3.105442 4.018935 67 C 2.552778 8.541984 9.717078 68 C 6.910526 3.914414 10.407829 69 C 2.230137 12.403018 9.720073 70 C 2.671269 13.354528 4.025317 71 C 7.941828 10.998482 1.436631 72 C 7.628864 10.688260 12.511338 73 C 6.168439 15.626035 10.450687 74 C 12.375862 17.077320 9.996370 75 C 11.854345 16.548343 3.602142 76 C 5.500530 16.017009 4.103882 77 C 12.033277 11.421754 1.496963 78 C 16.598049 14.752018 4.303394 79 C 15.909903 15.464970 10.005795 80 C 11.657278 11.542128 12.577785 81 C 16.726697 10.398143 10.557107 82 C 14.889568 4.311154 9.909383 83 C 14.837314 5.210079 3.598145 84 C 17.494059 10.977002 4.252246 85 C 10.339317 7.648950 1.465022 86 C 10.918672 1.952760 4.064193 87 C 11.670348 2.057796 9.803682 88 C 10.429185 7.599355 12.536536 89 H 3.005613 7.549104 2.811603 90 H 3.197547 9.321573 3.061112 91 H 3.247062 8.214077 4.466896 92 H 6.277244 2.759910 3.445049 93 H 7.633734 2.249339 4.502947 94 H 7.859292 3.619614 3.363338 95 H 3.167202 9.128258 10.410201 96 H 2.029890 7.739238 10.251785 97 H 1.821229 9.192045 9.221192 98 H 7.843795 3.422354 10.708524 99 H 6.716183 3.709501 9.349360 100 H 6.074890 3.563218 11.025972 101 H 2.217122 12.420634 10.816667 102 H 1.951023 11.410638 9.358000 103 H 1.537139 13.158403 9.328681 104 H 1.644220 13.250265 4.396595 105 H 2.674911 13.330219 2.928723 106 H 3.110661 14.290186 4.379922 107 H 7.526674 10.053158 1.804463 108 H 8.989248 10.859671 1.141737 109 H 7.358188 11.360802 0.580947 110 H 8.076725 11.606140 12.114036 111 H 8.400707 10.038458 12.942033 112 H 6.886383 10.937266 13.279427 113 H 6.253936 16.512903 11.091710 114 H 5.267790 15.055429 10.707168 115 H 6.126788 15.917513 9.395378 116 H 11.922116 17.906953 10.552934 117 H 13.319497 17.406529 9.544208 118 H 12.556512 16.224698 10.660765 119 H 11.811640 16.837967 4.657758 120 H 11.492643 17.365736 2.966162 121 H 12.887650 16.288644 3.340336 122 H 4.509979 16.017541 4.574301 123 H 5.589799 15.164844 3.419525 124 H 5.655247 16.960672 3.565940 125 H 11.520414 10.561422 1.049601 126 H 12.661411 11.913223 0.743840 127 H 11.305345 12.132978 1.903274 128 H 16.596266 14.792673 3.207285 129 H 17.185505 13.896077 4.645945 130 H 17.014884 15.683282 4.708697 131 H 15.197627 16.212989 9.649057 132 H 16.918004 15.694701 9.639389 133 H 15.909923 15.439555 11.102405 134 H 10.705405 11.077150 12.861667 135 H 12.090722 12.057762 13.443766 136 H 12.349619 10.779706 12.203964 137 H 16.688584 11.459563 10.831201 138 H 17.014621 10.304791 9.503732 139 H 17.439421 9.863161 11.197215 140 H 14.812557 3.330460 9.422295 141 H 13.998417 4.505322 10.518298 142 H 15.787860 4.339731 10.539138 143 H 15.019084 5.049915 4.666413 144 H 15.783264 5.179362 3.042995 145 H 14.151630 4.440389 3.223349 146 H 17.985232 11.827856 4.741054 147 H 16.717015 11.334821 3.567301 148 H 18.239421 10.381186 3.710179 149 H 11.352354 7.763561 1.865798 150 H 9.948664 8.620385 1.139756 151 H 10.340252 6.949515 0.619839 152 H 9.847731 1.907029 4.278454 153 H 11.440730 1.122849 4.557012 154 H 11.088398 1.908082 2.980944 155 H 12.701851 2.364228 9.610154 156 H 11.455078 1.111037 9.292734 157 H 11.505259 1.942159 10.882107 158 H 10.595298 8.592442 12.972146 159 H 10.568342 6.830278 13.306235 160 H 9.420139 7.528947 12.115318 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000418 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.137074 Norm of Displacement of Cartesian Coordinates: 0.320237 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -18979.0428129 -0.0040432 0.003119 0.054476 Step 9 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.404318E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.311853E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.544755E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.645649Ha -20.4632385Ha 1.53E-02 4.2m 1 Ef -18978.638468Ha -20.4560575Ha 1.19E-02 4.3m 2 Ef -18978.646747Ha -20.4643373Ha 2.44E-03 4.3m 3 Ef -18978.646115Ha -20.4637053Ha 1.11E-03 4.3m 4 Ef -18978.646040Ha -20.4636303Ha 7.79E-04 4.3m 5 Ef -18978.646009Ha -20.4635991Ha 5.01E-04 4.3m 6 Ef -18978.646021Ha -20.4636113Ha 8.86E-05 4.4m 7 Ef -18978.646039Ha -20.4636291Ha 3.93E-05 4.4m 8 Ef -18978.646044Ha -20.4636335Ha 1.85E-05 4.4m 9 Ef -18978.646045Ha -20.4636348Ha 1.10E-05 4.4m 10 Ef -18978.646046Ha -20.4636356Ha 6.67E-06 4.4m 11 Ef -18978.646047Ha -20.4636367Ha 2.58E-06 4.5m 12 Ef -18978.646047Ha -20.4636371Ha 1.20E-06 4.5m 13 Ef -18978.646047Ha -20.4636373Ha 7.13E-07 4.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16397Ha -4.462eV Energy of Lowest Unoccupied Molecular Orbital: -0.11343Ha -3.087eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.781194 18.584033 17.659636 0.003139 0.002628 0.000478 df S 12.826018 18.338120 21.145317 -0.000341 -0.002759 -0.001695 df Au 16.885384 21.150719 8.758778 0.000303 -0.004383 -0.000543 df S 14.985436 23.270977 5.173519 0.001275 0.002756 0.001717 df Au 18.005290 24.394551 13.270068 -0.000509 0.001030 -0.000428 df Au 22.326822 27.269916 14.792821 -0.000729 -0.001954 0.002668 df Au 13.015957 25.790834 11.762410 0.001631 -0.002513 -0.002131 df Au 14.553492 15.389063 13.148471 -0.000405 -0.000512 0.000083 df Au 9.877261 17.706652 14.496793 0.002316 0.000330 0.002366 df Au 15.912360 10.369153 11.682280 0.001962 0.003066 -0.002901 df Au 23.267936 22.459369 13.334933 0.000339 -0.000325 -0.000831 df Au 25.999937 20.078736 17.075972 0.002535 0.002210 0.001088 df Au 21.589646 25.662629 9.616906 0.002805 0.001174 -0.000141 df Au 27.807733 20.601135 11.957950 -0.003169 -0.000418 -0.002147 df Au 13.608959 20.929425 13.174042 -0.000144 0.000641 -0.000692 df S 6.758827 14.695156 15.846262 -0.000276 -0.000410 -0.001451 df S 31.711965 18.757940 10.563407 0.000410 0.000110 0.001689 df Au 24.103093 16.904423 13.310415 0.000730 -0.000327 -0.000158 df Au 20.108223 21.608508 17.754953 0.001176 -0.004338 0.000765 df S 21.284210 24.204199 21.336367 -0.002315 0.002277 -0.001875 df Au 21.944020 19.614433 8.826933 -0.003700 0.002214 -0.000153 df S 24.819807 20.297196 5.327498 0.001606 -0.003005 0.002130 df Au 24.380192 11.695383 14.692320 -0.001316 0.001914 0.002590 df S 20.437625 28.463883 6.183594 0.000605 -0.000719 -0.001085 df S 21.245899 31.415610 16.276725 -0.000173 0.000909 -0.001965 df Au 19.763585 13.316305 13.225988 -0.000266 -0.000587 -0.000812 df S 28.492742 10.515334 16.192027 0.000234 -0.000664 -0.001874 df Au 23.429703 13.256569 9.551511 -0.000622 -0.002718 -0.000676 df S 26.554433 12.937829 6.218756 -0.000746 -0.000965 -0.000890 df S 28.447043 18.312045 20.508381 -0.000716 0.001017 0.001066 df Au 16.267393 12.072993 16.873114 0.000685 -0.003141 0.001233 df S 13.449104 10.806197 20.241197 0.000782 -0.000115 0.000907 df S 12.381057 7.963643 10.143106 -0.000520 -0.000400 0.002004 df S 12.734346 30.088996 10.334784 0.000072 0.000526 0.001624 df Au 20.572612 16.365363 17.729182 -0.004171 0.001358 0.000304 df S 22.168841 13.921542 21.248388 0.002492 0.000942 -0.001661 df Au 18.083826 16.015157 8.736115 0.003549 0.002266 0.000130 df S 17.306232 13.251315 5.173128 -0.000900 0.000116 0.000662 df Au 14.203003 24.487725 16.926227 -0.002936 0.000391 0.000924 df Au 11.813030 17.866771 9.385417 -0.002300 0.001756 -0.001008 df S 10.049991 15.450720 5.929206 -0.000550 0.001221 -0.000745 df S 14.394088 27.481458 20.377330 -0.000387 -0.000857 0.000794 df Au 10.112750 12.738356 18.024939 -0.000028 0.000193 0.000112 df Au 11.204668 11.718340 8.054997 0.000065 -0.000025 -0.000134 df Au 17.800083 29.448658 18.302465 -0.000054 -0.000037 0.000267 df Au 16.596618 29.280376 8.271606 -0.000032 -0.000045 -0.000099 df Au 28.471802 14.423940 18.337952 0.000280 0.000019 0.000250 df Au 29.128547 15.832533 8.411571 0.000306 0.000021 -0.000137 df Au 19.574728 9.974449 7.143075 -0.000136 -0.000155 0.000204 df S 22.050668 6.672411 8.832330 0.001050 0.000699 -0.000307 df Au 20.837521 6.936891 13.105886 -0.000207 -0.000359 -0.000230 df Au 20.927970 10.138345 19.259418 -0.003087 -0.000402 0.002286 df S 19.759442 6.270381 17.369414 0.000571 -0.000068 -0.000819 df Au 26.381770 23.970288 7.289515 -0.002186 0.002382 -0.003204 df S 28.037353 27.654802 9.185972 0.000388 -0.000342 0.001915 df Au 28.260639 26.515891 13.473119 0.000085 0.000130 0.000113 df Au 25.245459 25.058760 19.509387 0.001771 -0.003033 0.002729 df S 29.244060 26.017977 17.780401 -0.000126 0.000643 -0.001831 df Au 10.956286 22.831500 6.999289 -0.000607 -0.003644 -0.002537 df S 6.857941 22.462881 8.721846 -0.000131 0.000837 0.001873 df Au 7.625246 23.218690 13.034084 -0.000153 -0.000060 -0.000159 df Au 10.188203 21.342206 19.194829 0.001321 0.003112 0.002885 df S 7.438785 24.322266 17.335182 -0.000222 -0.000427 -0.001831 df Au 18.890303 18.893736 13.244277 -0.000322 0.000337 0.000062 df C 6.623980 15.719428 6.449713 -0.000346 -0.000033 -0.000026 df C 13.506246 5.863377 7.612001 -0.000180 -0.000531 -0.000955 df C 4.816730 16.134660 18.345015 -0.000615 -0.000069 0.000930 df C 13.039739 7.399635 19.663964 -0.000649 -0.000792 -0.000063 df C 4.234859 23.432384 18.345593 -0.000810 -0.000505 0.000011 df C 5.066692 25.228682 7.624246 -0.000594 0.000801 0.000097 df C 15.030936 20.807794 2.709969 -0.000616 -0.000930 -0.000798 df C 14.418779 20.164542 23.646110 0.000873 0.000641 0.000390 df C 11.664440 29.542892 19.741353 -0.000292 0.000998 0.000020 df C 23.383888 32.279047 18.879437 0.000191 0.000488 0.000989 df C 22.388382 31.274842 6.811107 -0.000063 0.001208 0.000165 df C 10.391910 30.277759 7.773004 -0.000328 0.000522 -0.000971 df C 22.740878 21.555296 2.827959 -0.000817 0.000874 -0.001109 df C 31.349373 27.864234 8.154581 0.000913 -0.000137 0.000047 df C 30.050768 29.212820 18.885276 0.000210 0.000956 -0.000126 df C 22.008208 21.821666 23.773876 0.001037 -0.000775 0.000796 df C 31.613536 19.636004 19.943192 0.000993 -0.000265 0.000087 df C 28.141665 8.146652 18.710515 -0.000121 -0.000594 0.000189 df C 28.044336 9.855489 6.812825 0.000362 -0.000084 0.000358 df C 33.064436 20.739101 8.045833 0.000544 0.000116 -0.000985 df C 19.517017 14.444071 2.762650 0.000959 0.000157 -0.000687 df C 20.633409 3.711698 7.688676 -0.000725 -0.000597 -0.000210 df C 22.047444 3.916395 18.503626 0.000817 -0.000345 0.000223 df C 19.733927 14.380338 23.696225 -0.000977 0.000334 0.000476 df H 5.689794 14.249913 5.324330 0.000061 -0.000026 0.000102 df H 6.038784 17.600234 5.804500 -0.000054 -0.000109 0.000004 df H 6.153482 15.497561 8.453743 0.000078 0.000079 0.000084 df H 11.867158 5.215960 6.519122 -0.000010 -0.000164 0.000278 df H 14.420178 4.241695 8.526992 0.000366 0.000294 0.000042 df H 14.860702 6.835024 6.380925 0.000028 0.000078 0.000067 df H 5.978174 17.244049 19.653097 0.000045 0.000029 -0.000118 df H 3.835658 14.614527 19.357527 -0.000193 0.000042 -0.000346 df H 3.427650 17.359565 17.412942 0.000380 0.000352 -0.000046 df H 14.796397 6.460466 20.238655 0.000155 0.000092 -0.000260 df H 12.679871 7.019228 17.661265 0.000123 0.000075 -0.000034 df H 11.452491 6.740341 20.823711 0.000075 0.000043 0.000030 df H 4.194015 23.470953 20.417626 0.000184 -0.000117 0.000045 df H 3.720343 21.553772 17.661593 0.000050 0.000197 0.000047 df H 2.927649 24.854334 17.590824 0.000078 0.000279 0.000403 df H 3.131522 25.035965 8.342134 -0.000109 -0.000362 -0.000338 df H 5.055985 25.188229 5.551820 0.000266 -0.000036 -0.000049 df H 5.908647 26.991773 8.292749 0.000007 -0.000274 -0.000063 df H 14.248855 19.022477 3.410219 0.000150 -0.000039 0.000037 df H 17.008536 20.545058 2.147258 0.000074 -0.000079 0.000237 df H 13.923113 21.490993 1.095727 0.000201 0.000110 0.000011 df H 15.263068 21.898262 22.891663 -0.000171 0.000076 0.000024 df H 15.879704 18.938219 24.457983 -0.000094 -0.000100 0.000047 df H 13.017595 20.634447 25.099661 -0.000030 0.000094 -0.000092 df H 11.830432 31.221944 20.947515 -0.000058 -0.000110 0.000062 df H 9.955603 28.474693 20.224477 0.000009 -0.000107 -0.000235 df H 11.594484 30.088073 17.745465 -0.000018 -0.000288 -0.000093 df H 22.520722 33.842235 19.933349 0.000110 0.000120 -0.000244 df H 25.165918 32.908945 18.028148 0.000075 -0.000420 -0.000020 df H 23.728054 30.666709 20.132649 0.000021 -0.000043 -0.000136 df H 22.308105 31.812873 8.808485 0.000109 -0.000084 -0.000026 df H 21.696620 32.821795 5.616670 0.000112 -0.000152 -0.000051 df H 24.342060 30.794089 6.310629 0.000064 -0.000218 0.000336 df H 8.517922 30.282379 8.657725 0.000031 -0.000385 0.000032 df H 10.562141 28.667385 6.480127 -0.000050 -0.000104 0.000172 df H 10.688573 32.060084 6.756081 -0.000054 0.000038 0.000243 df H 21.765008 19.932990 1.983925 0.000048 -0.000070 0.000137 df H 23.924537 22.482113 1.400692 0.000058 0.000050 0.000180 df H 21.372443 22.901258 3.603361 -0.000107 -0.000115 0.000089 df H 31.360876 27.950577 6.083478 -0.000171 -0.000050 -0.000021 df H 32.448585 26.240101 8.802979 -0.000085 0.000074 -0.000037 df H 32.137125 29.617523 8.935373 -0.000071 0.000223 -0.000361 df H 28.695035 30.616398 18.209267 0.000134 -0.000185 0.000103 df H 31.950125 29.648156 18.177742 0.000067 -0.000231 0.000346 df H 30.064115 29.177589 20.957787 -0.000183 -0.000083 0.000068 df H 20.211369 20.944638 24.319259 -0.000058 -0.000158 -0.000294 df H 22.837508 22.793467 25.406776 -0.000373 0.000003 0.000015 df H 23.310690 20.380709 23.057856 -0.000116 -0.000014 0.000027 df H 31.554712 21.640385 20.468855 -0.000181 0.000082 -0.000362 df H 32.145985 19.464187 17.949301 -0.000068 0.000021 -0.000164 df H 32.961697 18.614222 21.142194 -0.000099 0.000184 0.000105 df H 27.987744 6.292306 17.793634 0.000118 0.000047 -0.000016 df H 26.463278 8.520789 19.866635 0.000027 0.000048 0.000022 df H 29.843721 8.197781 19.894210 -0.000038 0.000185 0.000102 df H 28.389202 9.567540 8.833447 -0.000100 0.000008 -0.000045 df H 29.832596 9.798731 5.764616 0.000038 0.000096 0.000080 df H 26.753622 8.392383 6.113877 0.000050 -0.000088 -0.000205 df H 33.997133 22.347374 8.964506 -0.000309 0.000144 0.000045 df H 31.595396 21.414325 6.751927 -0.000025 0.000095 0.000199 df H 34.469590 19.609010 7.021516 0.000047 0.000078 0.000218 df H 21.427760 14.662518 3.528313 -0.000126 -0.000076 -0.000003 df H 18.785038 16.277372 2.132824 0.000055 0.000054 0.000224 df H 19.523239 13.111464 1.174812 -0.000298 0.000167 -0.000122 df H 18.611506 3.630399 8.103421 0.000106 0.000111 -0.000157 df H 21.621364 2.144029 8.619651 0.000158 0.000035 -0.000023 df H 20.945576 3.623199 5.640521 0.000239 -0.000031 0.000013 df H 23.992603 4.501967 18.128817 -0.000147 0.000001 0.000122 df H 21.640243 2.129353 17.534179 -0.000200 0.000010 0.000037 df H 21.746089 3.691227 20.542537 -0.000329 -0.000110 -0.000049 df H 20.042955 16.258419 24.517480 0.000155 -0.000057 0.000064 df H 19.997712 12.929039 25.152668 -0.000057 -0.000086 -0.000112 df H 17.829410 14.242432 22.895980 0.000064 -0.000096 0.000003 df binding energy -20.8610629Ha -567.65865eV -13090.776kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4736713Ha Electrostatic = -1.6504282Ha Exchange-correlation = 7.3545398Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3974256Ha ===================== Total DFT-D energy = -18979.0434730Ha Total Energy Binding E Time Iter Ef -18979.043473Ha -20.8610629Ha 4.6m 15 Df binding energy extrapolated to T=0K -20.8610629 Ha -567.65865 eV Evaluating last optimization step: Predicted energy change = -0.000418 Ha Actual energy change = -0.000660 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.351048 9.834247 9.345077 2 S 6.787236 9.704115 11.189620 3 Au 8.935361 11.192478 4.634946 4 S 7.929951 12.314471 2.737709 5 Au 9.527989 12.909041 7.022217 6 Au 11.814846 14.430618 7.828024 7 Au 6.887748 13.647922 6.224399 8 Au 7.701376 8.143541 6.957871 9 Au 5.226821 9.369957 7.671373 10 Au 8.420458 5.487120 6.181996 11 Au 12.312861 11.884986 7.056543 12 Au 13.758574 10.625210 9.036215 13 Au 11.424749 13.580079 5.089048 14 Au 14.715219 10.901651 6.327874 15 Au 7.201551 11.075375 6.971403 16 S 3.576617 7.776342 8.385481 17 S 16.781249 9.926275 5.589914 18 Au 12.754807 8.945435 7.043568 19 Au 10.640813 11.434730 9.395517 20 S 11.263119 12.808310 11.290719 21 Au 11.612275 10.379511 4.671012 22 S 13.134076 10.740814 2.819191 23 Au 12.901442 6.188930 7.774841 24 S 10.815125 15.062438 3.272217 25 S 11.242846 16.624425 8.613272 26 Au 10.458439 7.046685 6.998892 27 S 15.077710 5.564475 8.568452 28 Au 12.398465 7.015074 5.054442 29 S 14.052001 6.846404 3.290824 30 S 15.053527 9.690317 10.852568 31 Au 8.608334 6.388753 8.928867 32 S 7.116959 5.718393 10.711180 33 S 6.551773 4.214179 5.367501 34 S 6.738726 15.922411 5.468932 35 Au 10.886558 8.660177 9.381879 36 S 11.731245 7.366963 11.244163 37 Au 9.569549 8.474856 4.622953 38 S 9.158064 7.012294 2.737501 39 Au 7.515906 12.958346 8.956974 40 Au 6.251186 9.454688 4.966549 41 S 5.318226 8.176169 3.137601 42 S 7.617023 14.542561 10.783218 43 Au 5.351437 6.740848 9.538387 44 Au 5.929255 6.201078 4.262521 45 Au 9.419398 15.583558 9.685247 46 Au 8.782552 15.494508 4.377145 47 Au 15.066629 7.632820 9.704027 48 Au 15.414163 8.378216 4.451212 49 Au 10.358500 5.278251 3.779953 50 S 11.668711 3.530888 4.673868 51 Au 11.026741 3.670845 6.935336 52 Au 11.074605 5.364981 10.191645 53 S 10.456246 3.318143 9.191498 54 Au 13.960632 12.684530 3.857445 55 S 14.836728 14.634291 4.861007 56 Au 14.954886 14.031605 7.129668 57 Au 13.359322 13.260525 10.323923 58 S 15.475290 13.768120 9.408983 59 Au 5.797817 12.081910 3.703864 60 S 3.629066 11.886845 4.615402 61 Au 4.035106 12.286802 6.897340 62 Au 5.391365 11.293809 10.157466 63 S 3.936436 12.870789 9.173383 64 Au 9.996318 9.998134 7.008570 65 C 3.505259 8.318363 3.413041 66 C 7.147198 3.102765 4.028097 67 C 2.548904 8.538094 9.707764 68 C 6.900333 3.915718 10.405722 69 C 2.240991 12.399884 9.708070 70 C 2.681178 13.350443 4.034577 71 C 7.954029 11.011010 1.434054 72 C 7.630089 10.670616 12.512982 73 C 6.172556 15.633425 10.446674 74 C 12.374220 17.081336 9.990568 75 C 11.847422 16.549934 3.604283 76 C 5.499162 16.022300 4.113297 77 C 12.033954 11.406571 1.496491 78 C 16.589374 14.745117 4.315218 79 C 15.902181 15.458759 9.993657 80 C 11.646242 11.547529 12.580593 81 C 16.729163 10.390926 10.553483 82 C 14.891928 4.311023 9.901178 83 C 14.840424 5.215300 3.605192 84 C 17.496946 10.974660 4.257671 85 C 10.327961 7.643473 1.461931 86 C 10.918730 1.964146 4.068672 87 C 11.667005 2.072467 9.791697 88 C 10.442744 7.609747 12.539502 89 H 3.010909 7.540729 2.817514 90 H 3.195587 9.313643 3.071609 91 H 3.256283 8.200956 4.473528 92 H 6.279829 2.760167 3.449771 93 H 7.630830 2.244608 4.512290 94 H 7.863945 3.616939 3.376640 95 H 3.163513 9.125158 10.399971 96 H 2.029743 7.733675 10.243562 97 H 1.813834 9.186286 9.214532 98 H 7.829916 3.418731 10.709835 99 H 6.709899 3.714415 9.345939 100 H 6.060397 3.566835 11.019433 101 H 2.219377 12.420294 10.804542 102 H 1.968721 11.405765 9.346113 103 H 1.549245 13.152347 9.308663 104 H 1.657130 13.248462 4.414467 105 H 2.675512 13.329037 2.937897 106 H 3.126721 14.283431 4.388334 107 H 7.540169 10.066262 1.804610 108 H 9.000530 10.871977 1.136280 109 H 7.367794 11.372544 0.579834 110 H 8.076868 11.588061 12.113746 111 H 8.403178 10.021674 12.942607 112 H 6.888614 10.919279 13.282169 113 H 6.260395 16.521941 11.084947 114 H 5.268278 15.068159 10.702332 115 H 6.135537 15.921923 9.390496 116 H 11.917453 17.908539 10.548274 117 H 13.317230 17.414664 9.540085 118 H 12.556345 16.228124 10.653739 119 H 11.804941 16.834647 4.661249 120 H 11.481357 17.368546 2.972214 121 H 12.881263 16.295530 3.339441 122 H 4.507490 16.024745 4.581471 123 H 5.589244 15.170127 3.429135 124 H 5.656149 16.965466 3.575164 125 H 11.517546 10.548084 1.049848 126 H 12.660320 11.897022 0.741215 127 H 11.309810 12.118824 1.906816 128 H 16.595461 14.790808 3.219238 129 H 17.171052 13.885664 4.658336 130 H 17.006234 15.672918 4.728396 131 H 15.184758 16.201500 9.635929 132 H 16.907278 15.689129 9.619247 133 H 15.909245 15.440115 11.090383 134 H 10.695396 11.083425 12.869198 135 H 12.085089 12.061783 13.444687 136 H 12.335486 10.785007 12.201692 137 H 16.698035 11.451598 10.831652 138 H 17.010923 10.300004 9.498361 139 H 17.442579 9.850222 11.187967 140 H 14.810476 3.329745 9.415986 141 H 14.003763 4.509007 10.512970 142 H 15.792617 4.338079 10.527562 143 H 15.022919 5.062924 4.674459 144 H 15.786730 5.185265 3.050504 145 H 14.157407 4.441058 3.235324 146 H 17.990508 11.825721 4.743812 147 H 16.719564 11.331973 3.572966 148 H 18.240522 10.376641 3.715626 149 H 11.339082 7.759070 1.867103 150 H 9.940614 8.613614 1.128642 151 H 10.331253 6.938288 0.621684 152 H 9.848785 1.921125 4.288146 153 H 11.441533 1.134571 4.561323 154 H 11.083922 1.917314 2.984835 155 H 12.696339 2.382338 9.593357 156 H 11.451524 1.126805 9.278688 157 H 11.507535 1.953313 10.870642 158 H 10.606275 8.603585 12.974092 159 H 10.582334 6.841753 13.310219 160 H 9.434917 7.536770 12.116031 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000484 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.179697 Norm of Displacement of Cartesian Coordinates: 0.480232 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -18979.0434730 -0.0006601 0.003284 0.078712 Step 10 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.660052E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.328409E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.787119E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.645559Ha -20.4631489Ha 1.53E-02 4.7m 1 Ef -18978.639102Ha -20.4566921Ha 1.19E-02 4.7m 2 Ef -18978.647364Ha -20.4649544Ha 2.49E-03 4.7m 3 Ef -18978.646710Ha -20.4643000Ha 1.11E-03 4.7m 4 Ef -18978.646634Ha -20.4642240Ha 7.68E-04 4.8m 5 Ef -18978.646602Ha -20.4641922Ha 4.48E-04 4.8m 6 Ef -18978.646621Ha -20.4642114Ha 8.81E-05 4.8m 7 Ef -18978.646639Ha -20.4642294Ha 3.99E-05 4.8m 8 Ef -18978.646644Ha -20.4642344Ha 1.87E-05 4.8m 9 Ef -18978.646646Ha -20.4642358Ha 1.09E-05 4.9m 10 Ef -18978.646647Ha -20.4642365Ha 6.70E-06 4.9m 11 Ef -18978.646647Ha -20.4642374Ha 2.78E-06 4.9m 12 Ef -18978.646648Ha -20.4642377Ha 1.41E-06 4.9m 13 Ef -18978.646648Ha -20.4642380Ha 8.55E-07 4.9m 14 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: -0.11360Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775316 18.554191 17.653684 0.001974 0.002462 0.000048 df S 12.826233 18.282399 21.148193 -0.000262 -0.003265 -0.001106 df Au 16.898719 21.179643 8.766225 -0.000414 -0.003407 -0.000166 df S 15.023023 23.310942 5.167005 0.001348 0.002991 0.000996 df Au 18.010125 24.385220 13.272948 -0.000340 0.000528 -0.000481 df Au 22.323554 27.273014 14.781966 -0.000714 -0.002194 0.002478 df Au 13.026692 25.794186 11.773420 0.001750 -0.002749 -0.001988 df Au 14.559388 15.393548 13.151586 -0.000208 -0.000171 0.000141 df Au 9.882584 17.700254 14.487892 0.002745 0.000456 0.002183 df Au 15.907377 10.372880 11.695366 0.002256 0.003365 -0.002697 df Au 23.264836 22.458878 13.335269 0.000129 -0.000201 -0.000848 df Au 26.000978 20.072759 17.081843 0.002886 0.002149 0.001165 df Au 21.585195 25.662540 9.609866 0.002892 0.001488 -0.000110 df Au 27.804136 20.595185 11.963323 -0.003487 -0.000339 -0.002012 df Au 13.612760 20.929242 13.178626 -0.000170 0.000548 -0.000649 df S 6.754386 14.685412 15.820449 -0.000697 -0.000412 -0.001272 df S 31.714735 18.750259 10.576096 0.000829 0.000281 0.001597 df Au 24.095287 16.906715 13.311928 0.000333 -0.000205 -0.000101 df Au 20.090599 21.627621 17.748985 0.001690 -0.003274 0.000261 df S 21.244249 24.225053 21.344979 -0.002375 0.002383 -0.001126 df Au 21.958533 19.591180 8.832018 -0.002385 0.002460 -0.000003 df S 24.827541 20.249876 5.321963 0.001401 -0.003202 0.001787 df Au 24.381600 11.700216 14.683484 -0.001433 0.002037 0.002496 df S 20.425678 28.460823 6.176865 0.000670 -0.000588 -0.001315 df S 21.235641 31.420148 16.262551 -0.000007 0.001158 -0.001760 df Au 19.760331 13.319836 13.231458 -0.000261 -0.000569 -0.000625 df S 28.499668 10.518761 16.169631 0.000182 -0.001043 -0.001787 df Au 23.427943 13.260651 9.547317 -0.000236 -0.003041 -0.000793 df S 26.547049 12.943759 6.212895 -0.001151 -0.001079 -0.001141 df S 28.447754 18.303772 20.513759 -0.000640 0.000952 0.001416 df Au 16.257379 12.074138 16.883149 0.000455 -0.003435 0.001234 df S 13.435758 10.809346 20.247807 0.000838 -0.000124 0.001094 df S 12.370908 7.962703 10.161629 -0.000636 -0.000732 0.001828 df S 12.736604 30.100088 10.360313 -0.000267 0.000784 0.001521 df Au 20.604660 16.372224 17.723620 -0.003487 0.000268 0.000000 df S 22.216571 13.953810 21.257602 0.002761 0.001343 -0.001099 df Au 18.053434 16.013332 8.738709 0.003198 0.001050 0.000386 df S 17.253792 13.261319 5.162845 -0.001403 0.000311 -0.000143 df Au 14.210901 24.494758 16.936113 -0.003024 0.000709 0.000970 df Au 11.821237 17.861671 9.380647 -0.002712 0.001469 -0.001040 df S 10.065575 15.448010 5.922179 -0.000337 0.001563 -0.001063 df S 14.396122 27.485490 20.389539 -0.000477 -0.000893 0.001111 df Au 10.106653 12.730368 18.006571 -0.000058 0.000119 0.000038 df Au 11.206918 11.716148 8.062882 0.000008 -0.000147 -0.000043 df Au 17.793397 29.453487 18.296565 -0.000125 0.000052 0.000226 df Au 16.595396 29.286548 8.287647 -0.000049 -0.000001 -0.000027 df Au 28.477600 14.429637 18.315241 0.000265 0.000125 0.000033 df Au 29.126580 15.831264 8.417227 0.000443 0.000065 -0.000059 df Au 19.542678 10.004151 7.151218 -0.000336 0.000266 0.000523 df S 22.046717 6.709114 8.829346 0.001234 -0.000178 -0.000350 df Au 20.826346 7.015603 13.101820 -0.000186 0.000458 -0.000196 df Au 20.944505 10.181518 19.258582 -0.003041 -0.000223 0.002051 df S 19.748685 6.320224 17.364067 0.000702 -0.000657 -0.000775 df Au 26.370037 23.933278 7.286317 -0.002420 0.002041 -0.003028 df S 28.006940 27.629764 9.185976 0.001086 0.000141 0.001984 df Au 28.202517 26.464507 13.470782 -0.000421 -0.000319 -0.000047 df Au 25.209844 25.050996 19.508532 0.001397 -0.003264 0.002572 df S 29.217425 25.990989 17.777941 0.000533 0.001182 -0.001725 df Au 10.999042 22.839600 7.002325 -0.000163 -0.003762 -0.002328 df S 6.895811 22.449057 8.719990 -0.000904 0.001093 0.001717 df Au 7.698327 23.192419 13.032987 0.000574 -0.000244 -0.000145 df Au 10.210823 21.308722 19.191778 0.001656 0.003028 0.002685 df S 7.474926 24.309413 17.332897 -0.001130 -0.000261 -0.001802 df Au 18.890623 18.893587 13.244359 -0.000353 0.000413 0.000154 df C 6.639050 15.715606 6.441914 -0.000274 -0.000294 0.000436 df C 13.498439 5.861445 7.634722 0.000054 -0.000261 -0.000579 df C 4.814264 16.116837 18.323114 -0.000201 0.000185 0.000503 df C 13.027111 7.402550 19.676262 -0.000355 -0.000590 -0.000331 df C 4.262946 23.425183 18.313412 -0.000491 -0.000344 0.000194 df C 5.095711 25.217004 7.650208 -0.000456 0.000419 -0.000093 df C 15.071918 20.851295 2.703102 -0.000313 -0.000714 -0.000452 df C 14.417142 20.101006 23.653671 0.000458 0.000676 0.000268 df C 11.668546 29.549042 19.754872 -0.000125 0.000718 -0.000328 df C 23.369964 32.286182 18.865095 0.000259 0.000042 0.000527 df C 22.380966 31.268934 6.794739 0.000088 0.000743 0.000324 df C 10.397868 30.291368 7.797571 -0.000268 0.000064 -0.000541 df C 22.749895 21.502874 2.822355 -0.000637 0.000738 -0.000608 df C 31.326227 27.846750 8.188961 0.000537 -0.000138 -0.000074 df C 30.027975 29.193088 18.851734 0.000129 0.000609 0.000092 df C 21.968081 21.845146 23.781427 0.000640 -0.000586 0.000474 df C 31.613300 19.631047 19.956261 0.000664 -0.000124 -0.000273 df C 28.150494 8.159453 18.695116 -0.000208 -0.000265 0.000169 df C 28.036710 9.861915 6.811368 0.000307 -0.000165 0.000334 df C 33.068470 20.726163 8.057387 0.000177 0.000179 -0.000580 df C 19.472876 14.434659 2.752851 0.000776 -0.000013 -0.000351 df C 20.632352 3.742583 7.702903 -0.000371 -0.000511 -0.000278 df C 22.038233 3.958964 18.473337 0.000474 -0.000248 0.000119 df C 19.784334 14.413052 23.705502 -0.000763 0.000088 0.000317 df H 5.705436 14.248548 5.312510 0.000029 -0.000065 0.000118 df H 6.055681 17.598368 5.798668 -0.000008 0.000086 -0.000120 df H 6.165107 15.489093 8.444222 0.000017 0.000024 -0.000077 df H 11.861775 5.227430 6.529824 -0.000050 -0.000142 0.000221 df H 14.395055 4.229674 8.549154 0.000276 0.000201 0.000029 df H 14.864501 6.826688 6.411230 -0.000053 0.000066 -0.000028 df H 5.972889 17.231732 19.629053 -0.000001 -0.000115 0.000019 df H 3.847421 14.591526 19.342107 -0.000170 -0.000006 -0.000287 df H 3.410753 17.330816 17.398046 0.000202 0.000235 -0.000001 df H 14.776066 6.459263 20.267335 0.000025 -0.000017 -0.000106 df H 12.677578 7.016033 17.672987 0.000013 0.000071 0.000006 df H 11.430743 6.749930 20.827840 0.000008 0.000062 0.000046 df H 4.196696 23.473902 20.384675 0.000131 -0.000136 0.000040 df H 3.757008 21.543590 17.631057 0.000111 0.000229 -0.000052 df H 2.965868 24.843015 17.533454 0.000119 0.000342 0.000280 df H 3.170113 25.022519 8.393063 0.000014 -0.000308 -0.000199 df H 5.057541 25.183473 5.578009 0.000193 -0.000029 -0.000020 df H 5.943052 26.978988 8.315594 -0.000067 -0.000206 0.000036 df H 14.294116 19.064713 3.404889 0.000071 0.000025 0.000077 df H 17.047441 20.592001 2.132320 0.000019 -0.000105 0.000141 df H 13.956946 21.531980 1.092449 0.000155 0.000138 0.000024 df H 15.263163 21.835265 22.902576 -0.000027 -0.000045 -0.000045 df H 15.880107 18.873340 24.459786 -0.000050 -0.000087 -0.000029 df H 13.018534 20.565889 25.111280 0.000020 0.000023 -0.000028 df H 11.843016 31.228852 20.958962 0.000005 -0.000110 0.000015 df H 9.957676 28.487299 20.245470 -0.000062 -0.000061 -0.000112 df H 11.593996 30.096828 17.760059 -0.000057 -0.000056 0.000033 df H 22.496092 33.839811 19.924828 0.000035 0.000124 -0.000177 df H 25.147624 32.933730 18.017687 0.000027 -0.000216 0.000017 df H 23.722901 30.673895 20.116077 -0.000051 0.000036 -0.000009 df H 22.313093 31.804158 8.793424 -0.000049 -0.000067 0.000002 df H 21.677233 32.817734 5.608829 0.000045 -0.000115 -0.000115 df H 24.331548 30.794822 6.276258 0.000071 -0.000063 0.000197 df H 8.521734 30.306416 8.677912 0.000002 -0.000159 0.000006 df H 10.565772 28.681914 6.503274 0.000038 0.000035 0.000025 df H 10.701801 32.071440 6.778168 0.000003 0.000029 0.000163 df H 21.767381 19.882829 1.981736 0.000054 -0.000005 -0.000016 df H 23.930399 22.423751 1.388305 -0.000066 0.000013 0.000005 df H 21.387368 22.853914 3.597816 0.000091 -0.000236 0.000113 df H 31.363636 27.948572 6.118718 -0.000138 -0.000063 -0.000034 df H 32.418121 26.218844 8.839675 -0.000176 0.000147 0.000032 df H 32.102814 29.593274 8.995695 -0.000108 0.000198 -0.000223 df H 28.664608 30.589422 18.174613 0.000085 -0.000121 -0.000054 df H 31.919885 29.623933 18.120485 0.000101 -0.000280 0.000244 df H 30.062316 29.175422 20.924135 -0.000124 -0.000100 0.000036 df H 20.173073 20.973891 24.341370 -0.000008 -0.000186 -0.000184 df H 22.812398 22.815797 25.407767 -0.000320 0.000029 0.000001 df H 23.263208 20.400730 23.058922 -0.000044 0.000059 -0.000067 df H 31.562377 21.630008 20.503578 -0.000010 0.000149 -0.000243 df H 32.145496 19.476246 17.961512 -0.000032 -0.000075 0.000016 df H 32.959957 18.593834 21.144032 -0.000113 0.000103 0.000098 df H 27.986806 6.303389 17.783135 0.000148 0.000068 -0.000067 df H 26.477610 8.540742 19.856476 0.000058 0.000022 -0.000018 df H 29.857495 8.206009 19.871769 -0.000022 0.000127 0.000074 df H 28.385617 9.580253 8.832247 -0.000089 0.000035 -0.000012 df H 29.823321 9.801391 5.760351 0.000111 0.000105 0.000114 df H 26.742771 8.398622 6.120142 0.000041 0.000066 -0.000149 df H 34.012217 22.330680 8.971503 -0.000166 0.000109 0.000003 df H 31.601502 21.404659 6.762701 0.000035 -0.000006 0.000062 df H 34.466963 19.589612 7.030586 0.000037 0.000027 0.000175 df H 21.381050 14.659487 3.523753 -0.000050 -0.000083 -0.000024 df H 18.744687 16.262585 2.102423 0.000049 0.000076 0.000152 df H 19.486404 13.086814 1.178063 -0.000277 0.000104 -0.000043 df H 18.612722 3.658948 8.128449 0.000114 0.000163 -0.000113 df H 21.626432 2.179282 8.634654 0.000072 -0.000003 0.000017 df H 20.934352 3.649203 5.653442 0.000228 0.000056 -0.000005 df H 23.980527 4.544805 18.085644 -0.000234 0.000049 0.000075 df H 21.623993 2.175870 17.499332 -0.000099 -0.000003 -0.000008 df H 21.753186 3.726678 20.513993 -0.000326 -0.000051 -0.000020 df H 20.089190 16.294109 24.521150 0.000146 -0.000049 -0.000011 df H 20.051021 12.967001 25.166659 -0.000039 -0.000038 -0.000074 df H 17.879838 14.271038 22.905737 0.000055 0.000009 -0.000057 df binding energy -20.8617678Ha -567.67783eV -13091.218kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4640067Ha Electrostatic = -1.6639672Ha Exchange-correlation = 7.3578135Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3975298Ha ===================== Total DFT-D energy = -18979.0441779Ha Total Energy Binding E Time Iter Ef -18979.044178Ha -20.8617678Ha 5.1m 15 Df binding energy extrapolated to T=0K -20.8617678 Ha -567.67783 eV Evaluating last optimization step: Predicted energy change = -0.000484 Ha Actual energy change = -0.000705 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347938 9.818455 9.341927 2 S 6.787350 9.674629 11.191142 3 Au 8.942417 11.207784 4.638886 4 S 7.949841 12.335619 2.734261 5 Au 9.530548 12.904103 7.023741 6 Au 11.813116 14.432258 7.822280 7 Au 6.893429 13.649695 6.230226 8 Au 7.704497 8.145915 6.959520 9 Au 5.229638 9.366571 7.666662 10 Au 8.417821 5.489092 6.188921 11 Au 12.311221 11.884727 7.056721 12 Au 13.759125 10.622046 9.039322 13 Au 11.422393 13.580031 5.085322 14 Au 14.713315 10.898503 6.330718 15 Au 7.203562 11.075278 6.973828 16 S 3.574267 7.771185 8.371821 17 S 16.782715 9.922210 5.596629 18 Au 12.750677 8.946648 7.044369 19 Au 10.631487 11.444844 9.392358 20 S 11.241973 12.819346 11.295276 21 Au 11.619955 10.367206 4.673703 22 S 13.138169 10.715773 2.816262 23 Au 12.902187 6.191488 7.770165 24 S 10.808803 15.060819 3.268656 25 S 11.237417 16.626826 8.605772 26 Au 10.456717 7.048554 7.001786 27 S 15.081375 5.566288 8.556600 28 Au 12.397533 7.017234 5.052223 29 S 14.048093 6.849542 3.287722 30 S 15.053903 9.685939 10.855414 31 Au 8.603035 6.389359 8.934178 32 S 7.109897 5.720060 10.714678 33 S 6.546403 4.213681 5.377302 34 S 6.739921 15.928281 5.482441 35 Au 10.903516 8.663808 9.378936 36 S 11.756503 7.384038 11.249039 37 Au 9.553466 8.473890 4.624326 38 S 9.130313 7.017588 2.732060 39 Au 7.520085 12.962068 8.962205 40 Au 6.255529 9.451989 4.964025 41 S 5.326473 8.174735 3.133882 42 S 7.618100 14.544695 10.789679 43 Au 5.348210 6.736620 9.528667 44 Au 5.930446 6.199919 4.266693 45 Au 9.415860 15.586114 9.682125 46 Au 8.781905 15.497774 4.385634 47 Au 15.069697 7.635835 9.692008 48 Au 15.413122 8.377544 4.454205 49 Au 10.341540 5.293969 3.784261 50 S 11.666620 3.550310 4.672288 51 Au 11.020828 3.712497 6.933184 52 Au 11.083355 5.387827 10.191203 53 S 10.450554 3.344519 9.188669 54 Au 13.954422 12.664945 3.855753 55 S 14.820634 14.621041 4.861009 56 Au 14.924130 14.004414 7.128431 57 Au 13.340475 13.256416 10.323470 58 S 15.461195 13.753839 9.407681 59 Au 5.820442 12.086196 3.705471 60 S 3.649106 11.879529 4.614420 61 Au 4.073779 12.272900 6.896760 62 Au 5.403335 11.276090 10.155851 63 S 3.955560 12.863987 9.172174 64 Au 9.996487 9.998056 7.008613 65 C 3.513234 8.316341 3.408914 66 C 7.143066 3.101743 4.040121 67 C 2.547599 8.528663 9.696174 68 C 6.893650 3.917261 10.412229 69 C 2.255854 12.396073 9.691040 70 C 2.696534 13.344264 4.048316 71 C 7.975716 11.034030 1.430420 72 C 7.629223 10.636994 12.516984 73 C 6.174729 15.636680 10.453828 74 C 12.366853 17.085112 9.982979 75 C 11.843497 16.546807 3.595621 76 C 5.502315 16.029501 4.126297 77 C 12.038726 11.378831 1.493526 78 C 16.577125 14.735865 4.333412 79 C 15.890120 15.448317 9.975908 80 C 11.625008 11.559954 12.584589 81 C 16.729038 10.388303 10.560398 82 C 14.896600 4.317797 9.893030 83 C 14.836388 5.218701 3.604420 84 C 17.499081 10.967813 4.263786 85 C 10.304602 7.638492 1.456746 86 C 10.918170 1.980490 4.076201 87 C 11.662130 2.094994 9.775669 88 C 10.469419 7.627059 12.544411 89 H 3.019186 7.540007 2.811259 90 H 3.204528 9.312655 3.068523 91 H 3.262434 8.196475 4.468490 92 H 6.276981 2.766237 3.455434 93 H 7.617535 2.238247 4.524017 94 H 7.865955 3.612527 3.392677 95 H 3.160717 9.118640 10.387248 96 H 2.035967 7.721503 10.235402 97 H 1.804893 9.171073 9.206650 98 H 7.819157 3.418095 10.725012 99 H 6.708686 3.712725 9.352142 100 H 6.048889 3.571909 11.021618 101 H 2.220796 12.421854 10.787105 102 H 1.988123 11.400377 9.329954 103 H 1.569470 13.146357 9.278304 104 H 1.677552 13.241347 4.441418 105 H 2.676335 13.326520 2.951755 106 H 3.144927 14.276665 4.400423 107 H 7.564120 10.088612 1.801790 108 H 9.021117 10.896818 1.128375 109 H 7.385698 11.394233 0.578099 110 H 8.076918 11.554724 12.119521 111 H 8.403391 9.987341 12.943561 112 H 6.889112 10.883000 13.288317 113 H 6.267054 16.525597 11.091005 114 H 5.269375 15.074829 10.713441 115 H 6.135278 15.926555 9.398219 116 H 11.904419 17.907257 10.543765 117 H 13.307549 17.427779 9.534550 118 H 12.553618 16.231926 10.644970 119 H 11.807580 16.830036 4.653280 120 H 11.471098 17.366397 2.968064 121 H 12.875701 16.295918 3.321253 122 H 4.509507 16.037465 4.592153 123 H 5.591166 15.177815 3.441384 124 H 5.663149 16.971475 3.586852 125 H 11.518802 10.521540 1.048690 126 H 12.663422 11.866138 0.734659 127 H 11.317708 12.093771 1.903882 128 H 16.596922 14.789748 3.237886 129 H 17.154931 13.874415 4.677755 130 H 16.988078 15.660086 4.760317 131 H 15.168657 16.187225 9.617591 132 H 16.891276 15.676310 9.588948 133 H 15.908292 15.438969 11.072575 134 H 10.675130 11.098905 12.880899 135 H 12.071801 12.073600 13.445211 136 H 12.310360 10.795602 12.202256 137 H 16.702091 11.446107 10.850026 138 H 17.010664 10.306385 9.504823 139 H 17.441658 9.839433 11.188940 140 H 14.809980 3.335610 9.410430 141 H 14.011348 4.519566 10.507594 142 H 15.799906 4.342433 10.515687 143 H 15.021022 5.069652 4.673824 144 H 15.781822 5.186673 3.048247 145 H 14.151665 4.444359 3.238639 146 H 17.998490 11.816887 4.747515 147 H 16.722795 11.326858 3.578667 148 H 18.239132 10.366376 3.720426 149 H 11.314364 7.757466 1.864690 150 H 9.919261 8.605790 1.112555 151 H 10.311761 6.925244 0.623404 152 H 9.849428 1.936232 4.301390 153 H 11.444215 1.153226 4.569262 154 H 11.077982 1.931075 2.991672 155 H 12.689948 2.405007 9.570510 156 H 11.442924 1.151421 9.260248 157 H 11.511290 1.972073 10.855538 158 H 10.630742 8.622471 12.976034 159 H 10.610543 6.861841 13.317622 160 H 9.461603 7.551908 12.121194 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000390 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.171531 Norm of Displacement of Cartesian Coordinates: 0.512147 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -18979.0441779 -0.0007049 0.002332 0.080103 Step 11 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.704888E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.233223E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.801031E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.645565Ha -20.4631546Ha 1.53E-02 5.1m 1 Ef -18978.639450Ha -20.4570395Ha 1.19E-02 5.1m 2 Ef -18978.647671Ha -20.4652613Ha 2.50E-03 5.1m 3 Ef -18978.647022Ha -20.4646116Ha 1.14E-03 5.2m 4 Ef -18978.646940Ha -20.4645304Ha 7.82E-04 5.2m 5 Ef -18978.646906Ha -20.4644956Ha 4.48E-04 5.2m 6 Ef -18978.646924Ha -20.4645136Ha 8.89E-05 5.2m 7 Ef -18978.646943Ha -20.4645331Ha 3.99E-05 5.2m 8 Ef -18978.646948Ha -20.4645383Ha 1.82E-05 5.3m 9 Ef -18978.646950Ha -20.4645396Ha 1.08E-05 5.3m 10 Ef -18978.646950Ha -20.4645403Ha 6.70E-06 5.3m 11 Ef -18978.646951Ha -20.4645413Ha 2.58E-06 5.3m 12 Ef -18978.646952Ha -20.4645418Ha 1.20E-06 5.3m 13 Ef -18978.646952Ha -20.4645419Ha 7.11E-07 5.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16419Ha -4.468eV Energy of Lowest Unoccupied Molecular Orbital: -0.11364Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770643 18.525269 17.648022 0.000969 0.002303 -0.000327 df S 12.822851 18.229357 21.145683 -0.000295 -0.003148 -0.000707 df Au 16.911748 21.205982 8.773185 -0.001054 -0.002513 0.000132 df S 15.057491 23.348976 5.165593 0.001118 0.002833 0.000474 df Au 18.015218 24.376920 13.275701 -0.000215 0.000121 -0.000518 df Au 22.319063 27.274263 14.772306 -0.000730 -0.002277 0.002363 df Au 13.041570 25.796038 11.780398 0.001937 -0.002819 -0.001988 df Au 14.564282 15.396096 13.153827 -0.000059 0.000059 0.000183 df Au 9.888378 17.693078 14.481445 0.003025 0.000483 0.002178 df Au 15.901611 10.378025 11.705424 0.002377 0.003620 -0.002559 df Au 23.261174 22.456898 13.335130 -0.000106 -0.000114 -0.000858 df Au 26.000131 20.064711 17.085766 0.003116 0.001870 0.001198 df Au 21.579226 25.659663 9.603090 0.002747 0.001761 -0.000082 df Au 27.799256 20.587024 11.965010 -0.003722 -0.000342 -0.001994 df Au 13.617502 20.927577 13.182949 -0.000140 0.000447 -0.000582 df S 6.759455 14.672100 15.805199 -0.000703 -0.000443 -0.000680 df S 31.709046 18.735236 10.577869 0.000805 0.000177 0.000959 df Au 24.089232 16.908577 13.312499 0.000058 -0.000108 -0.000021 df Au 20.072683 21.644617 17.742718 0.002076 -0.002259 -0.000176 df S 21.205523 24.245841 21.347563 -0.002020 0.002186 -0.000567 df Au 21.971364 19.568846 8.835720 -0.001260 0.002635 0.000150 df S 24.837288 20.206104 5.318231 0.001113 -0.002886 0.001299 df Au 24.384165 11.707671 14.677278 -0.001547 0.002143 0.002492 df S 20.415763 28.452745 6.169458 0.000367 -0.000071 -0.000994 df S 21.217828 31.416780 16.255520 -0.000159 0.000977 -0.001084 df Au 19.757600 13.324028 13.236389 -0.000264 -0.000474 -0.000407 df S 28.507560 10.535141 16.158835 0.000155 -0.000781 -0.001227 df Au 23.426712 13.267922 9.543014 0.000219 -0.003084 -0.000908 df S 26.538259 12.951661 6.205997 -0.000837 -0.000788 -0.000736 df S 28.445879 18.298482 20.518439 -0.000177 0.000369 0.001075 df Au 16.247522 12.077711 16.891660 0.000053 -0.003544 0.001231 df S 13.426777 10.814205 20.254347 0.000398 -0.000239 0.000737 df S 12.358707 7.972063 10.171197 -0.000758 -0.000550 0.001124 df S 12.750491 30.106219 10.376174 -0.000241 0.000775 0.000978 df Au 20.635475 16.378970 17.717742 -0.002813 -0.000714 -0.000308 df S 22.264558 13.981382 21.261461 0.002603 0.001338 -0.000697 df Au 18.024415 16.012244 8.740409 0.002811 0.000030 0.000496 df S 17.203229 13.270076 5.156547 -0.001529 0.000446 -0.000704 df Au 14.221978 24.499658 16.944630 -0.002846 0.001089 0.001020 df Au 11.831847 17.854102 9.375957 -0.002929 0.001002 -0.001084 df S 10.083849 15.444351 5.914188 -0.000226 0.001072 -0.000738 df S 14.399796 27.484719 20.400937 -0.000369 -0.000375 0.000820 df Au 10.108404 12.720202 17.991616 0.000055 0.000188 -0.000058 df Au 11.207738 11.720551 8.068597 0.000178 -0.000118 0.000060 df Au 17.782069 29.452190 18.291108 -0.000083 -0.000030 0.000128 df Au 16.602670 29.288436 8.300658 -0.000056 -0.000144 0.000108 df Au 28.482564 14.442986 18.298138 0.000019 0.000154 -0.000185 df Au 29.118847 15.825312 8.418657 0.000308 0.000157 0.000025 df Au 19.510488 10.029211 7.151878 -0.000410 0.000536 0.000594 df S 22.029585 6.742434 8.828312 0.000856 -0.000885 -0.000242 df Au 20.816472 7.075752 13.100691 -0.000144 0.000965 -0.000079 df Au 20.967219 10.221791 19.257569 -0.002877 -0.000004 0.001909 df S 19.749141 6.369056 17.362560 0.001241 -0.000813 -0.000851 df Au 26.364885 23.895007 7.281764 -0.002490 0.001813 -0.002825 df S 27.984207 27.596684 9.182512 0.001737 0.000001 0.001918 df Au 28.155259 26.422824 13.466944 -0.000696 -0.000628 -0.000172 df Au 25.171759 25.049812 19.506682 0.001163 -0.003290 0.002425 df S 29.181420 25.971645 17.775300 0.000507 0.001833 -0.001575 df Au 11.040707 22.852679 7.006757 0.000099 -0.003751 -0.002109 df S 6.938217 22.445095 8.718064 -0.001091 0.001662 0.001431 df Au 7.754644 23.171897 13.033580 0.000983 -0.000349 -0.000067 df Au 10.226233 21.270904 19.189993 0.001797 0.002826 0.002550 df S 7.506098 24.286577 17.333760 -0.001790 -0.000617 -0.001687 df Au 18.890983 18.892932 13.243797 -0.000367 0.000493 0.000225 df C 6.656300 15.730049 6.410116 -0.000118 -0.000376 0.000639 df C 13.481411 5.865932 7.650339 0.000274 0.000147 0.000073 df C 4.819412 16.096420 18.308012 0.000266 0.000420 -0.000197 df C 13.032592 7.404780 19.706721 0.000078 -0.000160 -0.000452 df C 4.286616 23.418702 18.290075 0.000073 0.000071 0.000348 df C 5.125219 25.207566 7.668602 -0.000044 -0.000219 -0.000285 df C 15.114942 20.899947 2.697199 0.000108 -0.000196 0.000110 df C 14.408706 20.029377 23.662888 -0.000162 0.000426 0.000008 df C 11.664218 29.539534 19.787590 0.000033 0.000112 -0.000511 df C 23.348944 32.289058 18.854633 0.000243 -0.000363 -0.000191 df C 22.386488 31.252319 6.757692 0.000181 -0.000012 0.000360 df C 10.412730 30.302432 7.817010 -0.000137 -0.000399 0.000149 df C 22.764889 21.446190 2.815278 -0.000151 0.000310 0.000195 df C 31.307774 27.831972 8.217707 -0.000099 0.000002 -0.000258 df C 30.005141 29.174350 18.825112 -0.000014 -0.000018 0.000320 df C 21.922233 21.876336 23.789703 0.000007 -0.000145 -0.000076 df C 31.606274 19.641973 19.989510 0.000101 0.000169 -0.000527 df C 28.161703 8.182904 18.688605 -0.000142 0.000191 0.000052 df C 28.015624 9.861559 6.786625 0.000153 -0.000213 0.000147 df C 33.067090 20.709319 8.064285 -0.000221 0.000183 0.000093 df C 19.418549 14.431848 2.742448 0.000222 -0.000165 0.000131 df C 20.629311 3.768675 7.714687 0.000176 -0.000200 -0.000239 df C 22.030805 3.996395 18.453430 -0.000157 -0.000027 -0.000026 df C 19.844809 14.443435 23.715961 -0.000212 -0.000247 -0.000006 df H 5.722041 14.269337 5.272631 -0.000013 -0.000074 0.000089 df H 6.089412 17.616592 5.762446 0.000020 0.000185 -0.000223 df H 6.164882 15.505875 8.408418 -0.000041 0.000037 -0.000171 df H 11.845529 5.250500 6.533075 -0.000076 -0.000138 0.000114 df H 14.354540 4.220686 8.563523 0.000117 0.000020 -0.000006 df H 14.861256 6.819474 6.432886 -0.000184 0.000066 -0.000168 df H 5.973167 17.222354 19.609074 -0.000025 -0.000281 0.000182 df H 3.869899 14.567565 19.338803 -0.000137 -0.000046 -0.000142 df H 3.398920 17.294069 17.387301 -0.000023 0.000064 0.000054 df H 14.778190 6.468785 20.318776 -0.000112 -0.000101 0.000062 df H 12.694096 6.998767 17.705353 -0.000145 0.000054 0.000044 df H 11.430686 6.756866 20.853914 -0.000041 0.000036 0.000057 df H 4.199357 23.480648 20.360327 0.000106 -0.000145 0.000023 df H 3.779800 21.534859 17.613187 0.000066 0.000212 -0.000188 df H 3.001709 24.834174 17.486061 0.000145 0.000262 0.000145 df H 3.208156 25.008500 8.433117 0.000058 -0.000223 -0.000057 df H 5.062729 25.176669 5.596961 0.000063 -0.000046 0.000029 df H 5.971181 26.972638 8.328868 -0.000195 -0.000088 0.000184 df H 14.342893 19.108880 3.394330 -0.000057 0.000059 0.000062 df H 17.089163 20.648394 2.119116 -0.000027 -0.000109 0.000037 df H 13.993212 21.578239 1.089788 0.000077 0.000077 -0.000004 df H 15.259328 21.766470 22.923281 0.000179 -0.000159 -0.000087 df H 15.872188 18.797651 24.462043 0.000033 -0.000032 -0.000068 df H 13.011197 20.485786 25.124182 0.000084 -0.000032 0.000026 df H 11.845635 31.218433 20.992588 0.000046 -0.000042 0.000004 df H 9.958570 28.476058 20.292240 -0.000081 -0.000004 0.000066 df H 11.573162 30.094512 17.795493 -0.000020 0.000190 0.000123 df H 22.463602 33.830865 19.922703 -0.000028 0.000097 -0.000046 df H 25.119906 32.957892 18.009304 -0.000024 0.000005 0.000067 df H 23.715142 30.677421 20.103042 -0.000149 0.000117 0.000136 df H 22.342380 31.794985 8.755158 -0.000190 0.000030 -0.000003 df H 21.672348 32.801424 5.577446 0.000008 -0.000025 -0.000135 df H 24.329535 30.775354 6.214371 0.000055 0.000077 0.000008 df H 8.536029 30.331441 8.696102 -0.000001 0.000094 -0.000034 df H 10.573167 28.692840 6.521769 0.000152 0.000177 -0.000145 df H 10.723975 32.078898 6.792425 0.000030 0.000034 0.000025 df H 21.778437 19.825732 1.979904 0.000037 0.000030 -0.000152 df H 23.944330 22.358670 1.374524 -0.000146 -0.000009 -0.000126 df H 21.404488 22.804250 3.582424 0.000146 -0.000240 0.000064 df H 31.369863 27.949536 6.148766 -0.000060 -0.000114 -0.000028 df H 32.400769 26.205042 8.869659 -0.000176 0.000201 0.000115 df H 32.066798 29.574249 9.049792 -0.000171 0.000129 0.000028 df H 28.639798 30.570473 18.150198 0.000100 -0.000073 -0.000213 df H 31.890738 29.597838 18.071904 0.000135 -0.000259 0.000108 df H 30.059741 29.169982 20.897076 -0.000048 -0.000101 -0.000013 df H 20.127170 21.015326 24.364473 0.000041 -0.000182 -0.000071 df H 22.780998 22.848716 25.408134 -0.000191 0.000003 0.000032 df H 23.210098 20.423908 23.069463 0.000093 0.000098 -0.000093 df H 31.550552 21.632636 20.565569 0.000082 0.000114 -0.000028 df H 32.150695 19.513297 17.996599 0.000057 -0.000232 0.000167 df H 32.950401 18.592038 21.169613 -0.000074 0.000036 0.000101 df H 27.990954 6.325164 17.780846 0.000149 0.000045 -0.000062 df H 26.492094 8.567533 19.853574 0.000018 -0.000031 -0.000068 df H 29.872272 8.225562 19.860124 -0.000010 0.000034 0.000037 df H 28.373244 9.571057 8.804854 -0.000084 0.000031 0.000006 df H 29.796813 9.795082 5.726786 0.000159 0.000081 0.000135 df H 26.710384 8.407351 6.098207 0.000039 0.000178 -0.000064 df H 34.024730 22.305642 8.978381 -0.000003 0.000056 -0.000036 df H 31.603545 21.396966 6.770122 0.000075 -0.000139 -0.000110 df H 34.457307 19.567813 7.030897 0.000050 -0.000004 0.000078 df H 21.326110 14.666997 3.512792 0.000054 -0.000103 -0.000066 df H 18.688044 16.252855 2.074688 0.000052 0.000087 0.000068 df H 19.440339 13.071010 1.178768 -0.000162 0.000040 0.000026 df H 18.611729 3.672577 8.148291 0.000102 0.000152 -0.000108 df H 21.634596 2.212360 8.645865 -0.000025 -0.000012 0.000069 df H 20.922831 3.673150 5.664044 0.000182 0.000129 -0.000025 df H 23.973547 4.572759 18.053069 -0.000248 0.000051 0.000066 df H 21.603087 2.216555 17.479048 0.000019 -0.000002 -0.000071 df H 21.761757 3.762308 20.496255 -0.000251 -0.000010 0.000012 df H 20.147953 16.327729 24.524806 0.000076 -0.000013 -0.000049 df H 20.117554 13.003459 25.182063 -0.000043 0.000027 -0.000028 df H 17.937042 14.298815 22.923973 0.000016 0.000165 -0.000100 df binding energy -20.8622736Ha -567.69159eV -13091.536kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4609031Ha Electrostatic = -1.6772595Ha Exchange-correlation = 7.3676983Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3977316Ha ===================== Total DFT-D energy = -18979.0446837Ha Total Energy Binding E Time Iter Ef -18979.044684Ha -20.8622736Ha 5.5m 15 Df binding energy extrapolated to T=0K -20.8622736 Ha -567.69159 eV Evaluating last optimization step: Predicted energy change = -0.000390 Ha Actual energy change = -0.000506 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345465 9.803150 9.338931 2 S 6.785561 9.646560 11.189814 3 Au 8.949312 11.221722 4.642570 4 S 7.968081 12.355746 2.733514 5 Au 9.533243 12.899710 7.025198 6 Au 11.810739 14.432918 7.817168 7 Au 6.901302 13.650676 6.233918 8 Au 7.707086 8.147263 6.960705 9 Au 5.232704 9.362774 7.663251 10 Au 8.414770 5.491814 6.194243 11 Au 12.309283 11.883679 7.056647 12 Au 13.758677 10.617788 9.041398 13 Au 11.419235 13.578509 5.081737 14 Au 14.710733 10.894184 6.331611 15 Au 7.206072 11.074397 6.976116 16 S 3.576950 7.764141 8.363751 17 S 16.779705 9.914260 5.597567 18 Au 12.747473 8.947634 7.044671 19 Au 10.622006 11.453838 9.389042 20 S 11.221479 12.830346 11.296644 21 Au 11.626745 10.355388 4.675661 22 S 13.143327 10.692610 2.814287 23 Au 12.903545 6.195433 7.766881 24 S 10.803557 15.056544 3.264737 25 S 11.227991 16.625044 8.602051 26 Au 10.455271 7.050772 7.004395 27 S 15.085551 5.574957 8.550887 28 Au 12.396882 7.021082 5.049946 29 S 14.043442 6.853724 3.284072 30 S 15.052911 9.683140 10.857890 31 Au 8.597819 6.391250 8.938682 32 S 7.105145 5.722631 10.718139 33 S 6.539946 4.218634 5.382365 34 S 6.747269 15.931525 5.490835 35 Au 10.919823 8.667378 9.375825 36 S 11.781897 7.398629 11.251080 37 Au 9.538109 8.473314 4.625225 38 S 9.103557 7.022222 2.728727 39 Au 7.525947 12.964661 8.966712 40 Au 6.261144 9.447984 4.961543 41 S 5.336143 8.172799 3.129653 42 S 7.620044 14.544287 10.795711 43 Au 5.349137 6.731241 9.520753 44 Au 5.930880 6.202248 4.269717 45 Au 9.409866 15.585427 9.679237 46 Au 8.785754 15.498773 4.392519 47 Au 15.072324 7.642899 9.682957 48 Au 15.409030 8.374395 4.454961 49 Au 10.324506 5.307230 3.784611 50 S 11.657554 3.567942 4.671742 51 Au 11.015603 3.744327 6.932587 52 Au 11.095374 5.409139 10.190666 53 S 10.450796 3.370359 9.187871 54 Au 13.951696 12.644693 3.853344 55 S 14.808604 14.603536 4.859176 56 Au 14.899122 13.982356 7.126400 57 Au 13.320321 13.255790 10.322492 58 S 15.442142 13.743603 9.406284 59 Au 5.842491 12.093117 3.707816 60 S 3.671546 11.877433 4.613401 61 Au 4.103581 12.262040 6.897074 62 Au 5.411489 11.256078 10.154907 63 S 3.972056 12.851903 9.172631 64 Au 9.996678 9.997709 7.008316 65 C 3.522362 8.323983 3.392087 66 C 7.134056 3.104117 4.048385 67 C 2.550323 8.517858 9.688183 68 C 6.896551 3.918441 10.428348 69 C 2.268380 12.392644 9.678691 70 C 2.712149 13.339269 4.058050 71 C 7.998483 11.059775 1.427296 72 C 7.624759 10.599090 12.521861 73 C 6.172438 15.631648 10.471141 74 C 12.355729 17.086633 9.977442 75 C 11.846419 16.538015 3.576017 76 C 5.510180 16.035357 4.136584 77 C 12.046660 11.348835 1.489781 78 C 16.567361 14.728045 4.348623 79 C 15.878037 15.438401 9.961820 80 C 11.600746 11.576459 12.588969 81 C 16.725320 10.394085 10.577993 82 C 14.902531 4.330206 9.889584 83 C 14.825230 5.218512 3.591327 84 C 17.498350 10.958900 4.267436 85 C 10.275854 7.637005 1.451241 86 C 10.916561 1.994297 4.082437 87 C 11.658200 2.114801 9.765135 88 C 10.501421 7.643136 12.549946 89 H 3.027974 7.551008 2.790156 90 H 3.222378 9.322299 3.049355 91 H 3.262315 8.205355 4.449543 92 H 6.268384 2.778445 3.457154 93 H 7.596095 2.233491 4.531621 94 H 7.864238 3.608710 3.404137 95 H 3.160864 9.113677 10.376675 96 H 2.047862 7.708823 10.233654 97 H 1.798631 9.151627 9.200963 98 H 7.820281 3.423134 10.752233 99 H 6.717426 3.703588 9.369269 100 H 6.048859 3.575579 11.035416 101 H 2.222204 12.425424 10.774221 102 H 2.000184 11.395757 9.320497 103 H 1.588436 13.141679 9.253225 104 H 1.697683 13.233928 4.462613 105 H 2.679081 13.322919 2.961784 106 H 3.159813 14.273305 4.407447 107 H 7.589932 10.111984 1.796202 108 H 9.043196 10.926660 1.121388 109 H 7.404889 11.418712 0.576691 110 H 8.074889 11.518320 12.130478 111 H 8.399200 9.947288 12.944756 112 H 6.885229 10.840611 13.295145 113 H 6.268440 16.520083 11.108799 114 H 5.269848 15.068881 10.738191 115 H 6.124254 15.925330 9.416969 116 H 11.887226 17.902523 10.542640 117 H 13.292882 17.440566 9.530113 118 H 12.549513 16.233792 10.638072 119 H 11.823078 16.825181 4.633030 120 H 11.468513 17.357766 2.951457 121 H 12.874635 16.285616 3.288504 122 H 4.517072 16.050708 4.601779 123 H 5.595079 15.183597 3.451172 124 H 5.674883 16.975422 3.594396 125 H 11.524652 10.491326 1.047720 126 H 12.670794 11.831699 0.727367 127 H 11.326767 12.067489 1.895737 128 H 16.600217 14.790258 3.253787 129 H 17.145748 13.867111 4.693621 130 H 16.969019 15.650019 4.788944 131 H 15.155529 16.177198 9.604671 132 H 16.875852 15.662501 9.563240 133 H 15.906930 15.436090 11.058256 134 H 10.650840 11.120832 12.893124 135 H 12.055185 12.091020 13.445406 136 H 12.282255 10.807867 12.207834 137 H 16.695833 11.447498 10.882830 138 H 17.013415 10.325992 9.523390 139 H 17.436601 9.838483 11.202477 140 H 14.812175 3.347133 9.409219 141 H 14.019013 4.533743 10.506059 142 H 15.807725 4.352780 10.509525 143 H 15.014474 5.064785 4.659328 144 H 15.767795 5.183334 3.030484 145 H 14.134526 4.448979 3.227032 146 H 18.005112 11.803637 4.751154 147 H 16.723876 11.322787 3.582594 148 H 18.234022 10.354841 3.720590 149 H 11.285292 7.761441 1.858889 150 H 9.889287 8.600640 1.097878 151 H 10.287384 6.916881 0.623777 152 H 9.848903 1.943444 4.311890 153 H 11.448535 1.170730 4.575195 154 H 11.071885 1.943747 2.997283 155 H 12.686255 2.419800 9.553273 156 H 11.431862 1.172951 9.249514 157 H 11.515826 1.990928 10.846151 158 H 10.661838 8.640262 12.977969 159 H 10.645751 6.881134 13.325774 160 H 9.491874 7.566607 12.130844 ---------------------------------------------------------------------- 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: 0.114611 Norm of Displacement of Cartesian Coordinates: 0.367731 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -18979.0446837 -0.0005058 0.001343 0.054111 Step 12 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.505817E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.134277E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.541107E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.646180Ha -20.4637702Ha 1.53E-02 5.5m 1 Ef -18978.639573Ha -20.4571630Ha 1.19E-02 5.6m 2 Ef -18978.647782Ha -20.4653721Ha 2.47E-03 5.6m 3 Ef -18978.647151Ha -20.4647407Ha 1.17E-03 5.6m 4 Ef -18978.647063Ha -20.4646533Ha 8.10E-04 5.6m 5 Ef -18978.647025Ha -20.4646148Ha 4.98E-04 5.6m 6 Ef -18978.647034Ha -20.4646237Ha 9.06E-05 5.7m 7 Ef -18978.647055Ha -20.4646446Ha 3.95E-05 5.7m 8 Ef -18978.647060Ha -20.4646498Ha 1.85E-05 5.7m 9 Ef -18978.647061Ha -20.4646512Ha 1.10E-05 5.7m 10 Ef -18978.647062Ha -20.4646519Ha 6.66E-06 5.7m 11 Ef -18978.647063Ha -20.4646528Ha 2.50E-06 5.8m 12 Ef -18978.647063Ha -20.4646531Ha 1.20E-06 5.8m 13 Ef -18978.647063Ha -20.4646533Ha 7.19E-07 5.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16411Ha -4.466eV Energy of Lowest Unoccupied Molecular Orbital: -0.11354Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.767610 18.509103 17.646225 0.000396 0.002221 -0.000477 df S 12.816175 18.200678 21.140685 -0.000436 -0.002722 -0.000645 df Au 16.918178 21.219758 8.777680 -0.001401 -0.001998 0.000226 df S 15.074211 23.370085 5.169212 0.000850 0.002558 0.000373 df Au 18.017896 24.372558 13.278481 -0.000176 -0.000043 -0.000513 df Au 22.315423 27.273445 14.768112 -0.000792 -0.002193 0.002380 df Au 13.052555 25.796109 11.781456 0.002075 -0.002710 -0.002130 df Au 14.565821 15.396280 13.154893 -0.000007 0.000116 0.000173 df Au 9.890706 17.688277 14.478876 0.003043 0.000419 0.002314 df Au 15.897406 10.382107 11.708166 0.002316 0.003712 -0.002579 df Au 23.258477 22.453914 13.335944 -0.000292 -0.000133 -0.000885 df Au 25.998593 20.057672 17.087973 0.003171 0.001493 0.001226 df Au 21.574495 25.654867 9.599904 0.002478 0.001912 -0.000143 df Au 27.795449 20.579940 11.964168 -0.003792 -0.000428 -0.002085 df Au 13.620405 20.925536 13.186175 -0.000017 0.000347 -0.000539 df S 6.769181 14.660195 15.803995 -0.000414 -0.000495 -0.000153 df S 31.698877 18.719351 10.570380 0.000492 -0.000109 0.000304 df Au 24.086242 16.909492 13.312680 -0.000002 -0.000043 0.000024 df Au 20.061303 21.653287 17.740221 0.002247 -0.001652 -0.000357 df S 21.183547 24.259308 21.345247 -0.001657 0.001959 -0.000416 df Au 21.977359 19.556997 8.837830 -0.000690 0.002717 0.000248 df S 24.845099 20.184360 5.319013 0.000964 -0.002476 0.000980 df Au 24.386259 11.713800 14.675656 -0.001596 0.002203 0.002563 df S 20.414441 28.442356 6.163643 -0.000006 0.000421 -0.000425 df S 21.201897 31.409150 16.256763 -0.000475 0.000556 -0.000452 df Au 19.755843 13.327175 13.239290 -0.000279 -0.000285 -0.000272 df S 28.512966 10.554935 16.162051 0.000224 -0.000171 -0.000656 df Au 23.425627 13.275156 9.539845 0.000552 -0.002866 -0.001041 df S 26.529866 12.956778 6.199384 -0.000155 -0.000364 -0.000053 df S 28.443880 18.299613 20.522892 0.000328 -0.000273 0.000385 df Au 16.241061 12.081618 16.896417 -0.000358 -0.003475 0.001311 df S 13.425456 10.817434 20.259927 -0.000174 -0.000374 0.000146 df S 12.349908 7.985550 10.167638 -0.000857 -0.000095 0.000418 df S 12.768346 30.106044 10.375887 0.000034 0.000601 0.000439 df Au 20.652078 16.382279 17.715332 -0.002393 -0.001238 -0.000475 df S 22.293029 13.991700 21.259794 0.002340 0.001069 -0.000595 df Au 18.007944 16.011824 8.741426 0.002559 -0.000507 0.000457 df S 17.174908 13.274249 5.156005 -0.001415 0.000478 -0.000779 df Au 14.229831 24.501503 16.949814 -0.002551 0.001399 0.001137 df Au 11.839299 17.848087 9.373278 -0.002912 0.000577 -0.001159 df S 10.095086 15.444134 5.907594 -0.000253 0.000220 -0.000073 df S 14.401593 27.481337 20.408110 -0.000161 0.000247 0.000227 df Au 10.115270 12.711717 17.986694 0.000249 0.000345 -0.000110 df Au 11.206534 11.729380 8.068099 0.000416 0.000029 0.000123 df Au 17.771314 29.447312 18.288837 0.000018 -0.000202 0.000017 df Au 16.614721 29.285081 8.303443 -0.000038 -0.000371 0.000209 df Au 28.485092 14.456521 18.296158 -0.000283 0.000128 -0.000261 df Au 29.108736 15.817355 8.414716 0.000027 0.000222 0.000057 df Au 19.491781 10.038930 7.145500 -0.000364 0.000505 0.000418 df S 22.010149 6.757843 8.828228 0.000389 -0.001021 -0.000203 df Au 20.811910 7.086404 13.102949 -0.000107 0.000800 0.000063 df Au 20.983622 10.240231 19.256607 -0.002709 0.000098 0.001896 df S 19.756515 6.391687 17.366822 0.001627 -0.000585 -0.000885 df Au 26.367003 23.874199 7.279617 -0.002389 0.001835 -0.002699 df S 27.978871 27.574870 9.177048 0.001874 -0.000440 0.001667 df Au 28.143042 26.412941 13.464568 -0.000607 -0.000620 -0.000169 df Au 25.148586 25.054831 19.505556 0.001174 -0.003118 0.002363 df S 29.155521 25.967605 17.776094 0.000034 0.002076 -0.001382 df Au 11.061805 22.863967 7.010333 0.000044 -0.003618 -0.001996 df S 6.962916 22.449666 8.715776 -0.000767 0.002061 0.001114 df Au 7.767051 23.167325 13.035006 0.000885 -0.000333 0.000026 df Au 10.228847 21.247510 19.189700 0.001703 0.002655 0.002532 df S 7.519074 24.268634 17.337617 -0.001814 -0.001056 -0.001471 df Au 18.890611 18.892135 13.244033 -0.000352 0.000542 0.000246 df C 6.666989 15.752600 6.374665 0.000006 -0.000210 0.000446 df C 13.466155 5.874620 7.650820 0.000323 0.000374 0.000514 df C 4.827337 16.082661 18.303851 0.000443 0.000428 -0.000625 df C 13.052706 7.404326 19.739395 0.000292 0.000167 -0.000357 df C 4.296655 23.414636 18.287840 0.000485 0.000319 0.000329 df C 5.143284 25.205322 7.668315 0.000312 -0.000612 -0.000304 df C 15.139737 20.931827 2.694543 0.000348 0.000229 0.000485 df C 14.396881 19.983110 23.669863 -0.000511 0.000092 -0.000224 df C 11.653850 29.522223 19.818244 0.000058 -0.000374 -0.000410 df C 23.332255 32.287789 18.851726 0.000125 -0.000459 -0.000601 df C 22.401547 31.233164 6.721488 0.000135 -0.000506 0.000245 df C 10.428823 30.306196 7.821537 -0.000007 -0.000535 0.000573 df C 22.777831 21.412636 2.811587 0.000265 -0.000101 0.000695 df C 31.302182 27.823195 8.222394 -0.000534 0.000142 -0.000286 df C 29.990837 29.166141 18.821357 -0.000132 -0.000495 0.000349 df C 21.891595 21.901598 23.796804 -0.000387 0.000206 -0.000467 df C 31.598193 19.660766 20.022208 -0.000333 0.000357 -0.000425 df C 28.170270 8.203038 18.691179 -0.000013 0.000449 -0.000063 df C 27.993144 9.856535 6.752873 0.000024 -0.000154 -0.000032 df C 33.061146 20.696143 8.064162 -0.000394 0.000132 0.000513 df C 19.379140 14.438470 2.736378 -0.000241 -0.000213 0.000471 df C 20.624567 3.779470 7.717350 0.000495 0.000122 -0.000089 df C 22.029381 4.012083 18.454853 -0.000602 0.000180 -0.000105 df C 19.888006 14.456603 23.724379 0.000246 -0.000409 -0.000267 df H 5.731825 14.299120 5.228496 -0.000029 -0.000049 0.000039 df H 6.118543 17.642916 5.723228 0.000005 0.000114 -0.000227 df H 6.157398 15.532003 8.369167 -0.000039 0.000077 -0.000115 df H 11.830710 5.274816 6.524128 -0.000068 -0.000129 0.000031 df H 14.320397 4.219372 8.563585 0.000001 -0.000081 -0.000039 df H 14.857888 6.817967 6.438797 -0.000247 0.000064 -0.000230 df H 5.976851 17.222109 19.597273 -0.000022 -0.000322 0.000243 df H 3.890559 14.554284 19.347317 -0.000102 -0.000045 -0.000003 df H 3.395802 17.265881 17.381523 -0.000105 -0.000036 0.000062 df H 14.801108 6.483825 20.366856 -0.000129 -0.000113 0.000133 df H 12.723429 6.977169 17.740740 -0.000206 0.000047 0.000050 df H 11.450605 6.755787 20.886194 -0.000046 0.000002 0.000046 df H 4.202846 23.488435 20.357559 0.000128 -0.000128 0.000029 df H 3.784016 21.528703 17.619794 -0.000054 0.000180 -0.000243 df H 3.017359 24.828085 17.471457 0.000121 0.000160 0.000083 df H 3.229238 25.005656 8.441420 -0.000015 -0.000172 0.000024 df H 5.071242 25.169846 5.596941 0.000006 -0.000072 0.000027 df H 5.987082 26.974203 8.321778 -0.000252 -0.000032 0.000236 df H 14.373264 19.135428 3.384569 -0.000133 0.000037 -0.000002 df H 17.113925 20.688741 2.112862 -0.000033 -0.000101 -0.000009 df H 14.014037 21.609094 1.089200 0.000025 -0.000014 -0.000036 df H 15.250719 21.724181 22.942841 0.000293 -0.000177 -0.000073 df H 15.859486 18.747445 24.464751 0.000087 0.000015 -0.000046 df H 12.998018 20.431982 25.132229 0.000111 -0.000028 0.000038 df H 11.836186 31.200786 21.024113 0.000045 0.000025 0.000028 df H 9.956541 28.451423 20.334528 -0.000038 0.000059 0.000145 df H 11.546221 30.080933 17.827906 0.000072 0.000259 0.000125 df H 22.440524 33.821043 19.926936 -0.000027 0.000054 0.000046 df H 25.097231 32.970931 18.004787 -0.000031 0.000104 0.000070 df H 23.710576 30.676096 20.096909 -0.000183 0.000139 0.000195 df H 22.379407 31.786438 8.716502 -0.000191 0.000127 -0.000017 df H 21.683237 32.781529 5.542416 0.000016 0.000038 -0.000104 df H 24.337013 30.746606 6.160260 0.000014 0.000097 -0.000083 df H 8.553337 30.346003 8.703132 0.000008 0.000186 -0.000054 df H 10.579895 28.693832 6.528360 0.000194 0.000215 -0.000214 df H 10.744520 32.078779 6.790880 0.000021 0.000043 -0.000070 df H 21.790538 19.790099 1.981202 0.000011 0.000023 -0.000183 df H 23.958642 22.318543 1.367521 -0.000146 0.000003 -0.000142 df H 21.416635 22.776296 3.569007 0.000051 -0.000136 0.000021 df H 31.371581 27.949544 6.154110 -0.000018 -0.000113 -0.000019 df H 32.401028 26.198504 8.871511 -0.000064 0.000188 0.000157 df H 32.052769 29.564207 9.064376 -0.000183 0.000043 0.000116 df H 28.627245 30.567176 18.152595 0.000163 -0.000033 -0.000250 df H 31.873580 29.586530 18.058459 0.000142 -0.000179 0.000032 df H 30.055711 29.163083 20.893108 -0.000020 -0.000071 -0.000018 df H 20.094425 21.051586 24.380919 0.000052 -0.000156 -0.000029 df H 22.759275 22.877708 25.408692 -0.000081 -0.000046 0.000070 df H 23.173589 20.439705 23.084602 0.000180 0.000079 -0.000027 df H 31.530972 21.644949 20.618229 0.000091 0.000022 0.000079 df H 32.155349 19.554101 18.031431 0.000119 -0.000293 0.000165 df H 32.941750 18.605965 21.199053 -0.000013 0.000016 0.000106 df H 27.997032 6.344917 17.784274 0.000117 -0.000002 -0.000020 df H 26.501497 8.586460 19.858013 -0.000047 -0.000076 -0.000080 df H 29.882257 8.243821 19.860658 -0.000007 -0.000017 0.000021 df H 28.361655 9.550364 8.766949 -0.000077 -0.000011 0.000004 df H 29.767042 9.786394 5.681334 0.000146 0.000055 0.000122 df H 26.676150 8.412862 6.064114 0.000037 0.000159 -0.000019 df H 34.029261 22.283502 8.982772 0.000062 0.000028 -0.000041 df H 31.599618 21.395566 6.773634 0.000075 -0.000206 -0.000192 df H 34.444416 19.553368 7.022340 0.000072 0.000003 0.000003 df H 21.286888 14.684262 3.503419 0.000084 -0.000110 -0.000097 df H 18.640768 16.253983 2.062093 0.000075 0.000090 -0.000007 df H 19.407995 13.072887 1.176603 -0.000043 0.000013 0.000011 df H 18.608467 3.668157 8.155145 0.000071 0.000085 -0.000141 df H 21.641403 2.228686 8.644939 -0.000058 0.000007 0.000075 df H 20.913100 3.685790 5.665832 0.000141 0.000138 -0.000036 df H 23.974448 4.576017 18.045797 -0.000154 0.000003 0.000094 df H 21.588908 2.232075 17.486364 0.000060 0.000015 -0.000114 df H 21.769737 3.783737 20.499649 -0.000166 -0.000025 0.000020 df H 20.191856 16.342780 24.528828 0.000001 0.000017 -0.000029 df H 20.168194 13.020161 25.192680 -0.000063 0.000051 -0.000003 df H 17.975702 14.310149 22.943364 -0.000029 0.000256 -0.000088 df binding energy -20.8625233Ha -567.69839eV -13091.692kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4524408Ha Electrostatic = -1.6940349Ha Exchange-correlation = 7.3759001Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978700Ha ===================== Total DFT-D energy = -18979.0449334Ha Total Energy Binding E Time Iter Ef -18979.044933Ha -20.8625233Ha 5.9m 15 Df binding energy extrapolated to T=0K -20.8625233 Ha -567.69839 eV Evaluating last optimization step: Predicted energy change = -0.000210 Ha Actual energy change = -0.000250 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343860 9.794596 9.337980 2 S 6.782028 9.631384 11.187168 3 Au 8.952714 11.229012 4.644948 4 S 7.976929 12.366916 2.735429 5 Au 9.534660 12.897402 7.026670 6 Au 11.808813 14.432485 7.814948 7 Au 6.907115 13.650713 6.234478 8 Au 7.707900 8.147360 6.961269 9 Au 5.233936 9.360233 7.661891 10 Au 8.412545 5.493974 6.195694 11 Au 12.307856 11.882100 7.057078 12 Au 13.757863 10.614063 9.042566 13 Au 11.416731 13.575971 5.080050 14 Au 14.708718 10.890435 6.331165 15 Au 7.207608 11.073317 6.977823 16 S 3.582096 7.757841 8.363114 17 S 16.774323 9.905854 5.593604 18 Au 12.745890 8.948118 7.044767 19 Au 10.615984 11.458426 9.387721 20 S 11.209850 12.837473 11.295418 21 Au 11.629918 10.349117 4.676778 22 S 13.147460 10.681104 2.814700 23 Au 12.904653 6.198676 7.766023 24 S 10.802857 15.051046 3.261660 25 S 11.219561 16.621006 8.602709 26 Au 10.454342 7.052437 7.005930 27 S 15.088412 5.585431 8.552589 28 Au 12.396308 7.024910 5.048268 29 S 14.039000 6.856432 3.280573 30 S 15.051853 9.683738 10.860247 31 Au 8.594399 6.393317 8.941199 32 S 7.104445 5.724339 10.721092 33 S 6.535290 4.225771 5.380482 34 S 6.756718 15.931432 5.490683 35 Au 10.928609 8.669129 9.374550 36 S 11.796963 7.404089 11.250198 37 Au 9.529393 8.473093 4.625763 38 S 9.088570 7.024430 2.728441 39 Au 7.530103 12.965637 8.969455 40 Au 6.265087 9.444801 4.960125 41 S 5.342090 8.172684 3.126164 42 S 7.620995 14.542497 10.799507 43 Au 5.352770 6.726751 9.518148 44 Au 5.930243 6.206920 4.269454 45 Au 9.404175 15.582846 9.678036 46 Au 8.792132 15.496998 4.393993 47 Au 15.073662 7.650061 9.681910 48 Au 15.403680 8.370184 4.452876 49 Au 10.314606 5.312373 3.781236 50 S 11.647269 3.576096 4.671697 51 Au 11.013188 3.749964 6.933782 52 Au 11.104054 5.418897 10.190158 53 S 10.454697 3.382335 9.190126 54 Au 13.952817 12.633682 3.852207 55 S 14.805781 14.591993 4.856285 56 Au 14.892657 13.977127 7.125143 57 Au 13.308059 13.258446 10.321896 58 S 15.428437 13.741465 9.406704 59 Au 5.853655 12.099090 3.709709 60 S 3.684617 11.879852 4.612190 61 Au 4.110146 12.259620 6.897828 62 Au 5.412873 11.243698 10.154752 63 S 3.978922 12.842408 9.174672 64 Au 9.996481 9.997287 7.008441 65 C 3.528019 8.335917 3.373327 66 C 7.125983 3.108715 4.048639 67 C 2.554517 8.510577 9.685981 68 C 6.907194 3.918201 10.445638 69 C 2.273692 12.390492 9.677508 70 C 2.721709 13.338082 4.057897 71 C 8.011604 11.076646 1.425891 72 C 7.618501 10.574607 12.525552 73 C 6.166952 15.622488 10.487363 74 C 12.346898 17.085962 9.975904 75 C 11.854388 16.527878 3.556858 76 C 5.518695 16.037348 4.138979 77 C 12.053509 11.331079 1.487828 78 C 16.564401 14.723401 4.351104 79 C 15.870468 15.434057 9.959833 80 C 11.584533 11.589827 12.592726 81 C 16.721044 10.404029 10.595296 82 C 14.907065 4.340861 9.890946 83 C 14.813334 5.215854 3.573466 84 C 17.495205 10.951927 4.267371 85 C 10.254999 7.640509 1.448029 86 C 10.914051 2.000009 4.083846 87 C 11.657446 2.123103 9.765888 88 C 10.524279 7.650105 12.554400 89 H 3.033151 7.566768 2.766801 90 H 3.237794 9.336229 3.028602 91 H 3.258355 8.219182 4.428772 92 H 6.260542 2.791312 3.452420 93 H 7.578028 2.232796 4.531654 94 H 7.862456 3.607913 3.407264 95 H 3.162813 9.113547 10.370430 96 H 2.058795 7.701796 10.238159 97 H 1.796981 9.136711 9.197906 98 H 7.832409 3.431092 10.777676 99 H 6.732949 3.692159 9.387995 100 H 6.059399 3.575009 11.052498 101 H 2.224050 12.429545 10.772756 102 H 2.002415 11.392499 9.323993 103 H 1.596718 13.138457 9.245497 104 H 1.708839 13.232423 4.467007 105 H 2.683586 13.319309 2.961774 106 H 3.168227 14.274134 4.403695 107 H 7.606004 10.126032 1.791037 108 H 9.056299 10.948010 1.118079 109 H 7.415909 11.435040 0.576380 110 H 8.070333 11.495942 12.140829 111 H 8.392479 9.920721 12.946189 112 H 6.878255 10.812139 13.299403 113 H 6.263440 16.510745 11.125482 114 H 5.268774 15.055845 10.760569 115 H 6.109997 15.918144 9.434122 116 H 11.875014 17.897325 10.544881 117 H 13.280883 17.447465 9.527723 118 H 12.547097 16.233091 10.634826 119 H 11.842672 16.820659 4.612574 120 H 11.474275 17.347238 2.932920 121 H 12.878593 16.270403 3.259869 122 H 4.526231 16.058413 4.605499 123 H 5.598639 15.184122 3.454659 124 H 5.685755 16.975359 3.593579 125 H 11.531056 10.472469 1.048407 126 H 12.678367 11.810464 0.723661 127 H 11.333195 12.052697 1.888637 128 H 16.601126 14.790262 3.256615 129 H 17.145886 13.863652 4.694601 130 H 16.961595 15.644704 4.796661 131 H 15.148886 16.175453 9.605940 132 H 16.866772 15.656518 9.556125 133 H 15.904797 15.432439 11.056157 134 H 10.633512 11.140020 12.901827 135 H 12.043690 12.106362 13.445701 136 H 12.262935 10.816226 12.215846 137 H 16.685472 11.454014 10.910697 138 H 17.015878 10.347584 9.541822 139 H 17.432023 9.845853 11.218055 140 H 14.815391 3.357586 9.411033 141 H 14.023988 4.543759 10.508408 142 H 15.813009 4.362442 10.509808 143 H 15.008342 5.053835 4.639270 144 H 15.752040 5.178737 3.006432 145 H 14.116410 4.451895 3.208991 146 H 18.007509 11.791921 4.753478 147 H 16.721798 11.322046 3.584453 148 H 18.227200 10.347197 3.716062 149 H 11.264536 7.770577 1.853930 150 H 9.864269 8.601238 1.091213 151 H 10.270269 6.917874 0.622631 152 H 9.847176 1.941105 4.315517 153 H 11.452137 1.179370 4.574705 154 H 11.066736 1.950436 2.998229 155 H 12.686731 2.421524 9.549425 156 H 11.424358 1.181163 9.253385 157 H 11.520049 2.002267 10.847947 158 H 10.685070 8.648227 12.980097 159 H 10.672549 6.889972 13.331392 160 H 9.512332 7.572605 12.141105 ---------------------------------------------------------------------- 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: 0.079605 Norm of Displacement of Cartesian Coordinates: 0.253435 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -18979.0449334 -0.0002497 0.000999 0.039311 Step 13 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.249730E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.998992E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.393114E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.646677Ha -20.4642671Ha 1.53E-02 6.0m 1 Ef -18978.639656Ha -20.4572457Ha 1.19E-02 6.0m 2 Ef -18978.647880Ha -20.4654697Ha 2.45E-03 6.0m 3 Ef -18978.647254Ha -20.4648444Ha 1.18E-03 6.0m 4 Ef -18978.647164Ha -20.4647540Ha 8.19E-04 6.1m 5 Ef -18978.647125Ha -20.4647149Ha 5.26E-04 6.1m 6 Ef -18978.647127Ha -20.4647174Ha 9.12E-05 6.1m 7 Ef -18978.647149Ha -20.4647385Ha 3.91E-05 6.1m 8 Ef -18978.647153Ha -20.4647434Ha 1.85E-05 6.1m 9 Ef -18978.647155Ha -20.4647448Ha 1.10E-05 6.2m 10 Ef -18978.647156Ha -20.4647455Ha 6.64E-06 6.2m 11 Ef -18978.647157Ha -20.4647465Ha 2.35E-06 6.2m 12 Ef -18978.647157Ha -20.4647469Ha 1.08E-06 6.2m 13 Ef -18978.647157Ha -20.4647470Ha 6.50E-07 6.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16404Ha -4.464eV Energy of Lowest Unoccupied Molecular Orbital: -0.11342Ha -3.086eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.765300 18.502151 17.647844 0.000086 0.002202 -0.000459 df S 12.808871 18.189264 21.136838 -0.000606 -0.002421 -0.000775 df Au 16.919758 21.225228 8.780592 -0.001575 -0.001734 0.000199 df S 15.079309 23.378836 5.173816 0.000743 0.002428 0.000516 df Au 18.018700 24.370558 13.281741 -0.000182 -0.000083 -0.000474 df Au 22.313391 27.272281 14.767302 -0.000850 -0.002052 0.002452 df Au 13.058289 25.795502 11.780465 0.002136 -0.002574 -0.002276 df Au 14.565455 15.395547 13.155677 0.000000 0.000092 0.000131 df Au 9.889733 17.685361 14.477169 0.002948 0.000352 0.002440 df Au 15.894951 10.384548 11.706964 0.002211 0.003700 -0.002670 df Au 23.257029 22.450830 13.338245 -0.000413 -0.000214 -0.000922 df Au 25.998042 20.052291 17.090250 0.003169 0.001174 0.001274 df Au 21.571972 25.649995 9.599594 0.002250 0.001993 -0.000277 df Au 27.793387 20.574601 11.964049 -0.003794 -0.000520 -0.002165 df Au 13.621370 20.923796 13.189000 0.000137 0.000259 -0.000524 df S 6.777828 14.649976 15.807221 -0.000133 -0.000565 0.000064 df S 31.689266 18.705269 10.561459 0.000199 -0.000398 -0.000042 df Au 24.084602 16.909765 13.313281 0.000035 0.000026 0.000037 df Au 20.054979 21.656927 17.741192 0.002306 -0.001312 -0.000374 df S 21.173546 24.267591 21.342419 -0.001517 0.001888 -0.000519 df Au 21.979070 19.552493 8.839353 -0.000440 0.002742 0.000302 df S 24.850250 20.177318 5.321986 0.000998 -0.002297 0.000910 df Au 24.387287 11.716827 14.676092 -0.001629 0.002202 0.002631 df S 20.420537 28.432580 6.159089 -0.000264 0.000635 0.000049 df S 21.191203 31.402690 16.260331 -0.000745 0.000191 -0.000152 df Au 19.754559 13.329168 13.241254 -0.000294 -0.000097 -0.000227 df S 28.515864 10.570492 16.170670 0.000364 0.000344 -0.000360 df Au 23.424230 13.280372 9.537548 0.000741 -0.002621 -0.001212 df S 26.521668 12.957271 6.192950 0.000413 -0.000068 0.000495 df S 28.444074 18.305116 20.528108 0.000620 -0.000634 -0.000182 df Au 16.236955 12.084105 16.899412 -0.000671 -0.003372 0.001464 df S 13.428062 10.817449 20.265344 -0.000546 -0.000456 -0.000310 df S 12.345007 7.996792 10.158393 -0.000929 0.000283 0.000050 df S 12.784363 30.103458 10.367712 0.000311 0.000456 0.000178 df Au 20.658899 16.383225 17.716382 -0.002157 -0.001486 -0.000518 df S 22.306903 13.992001 21.257504 0.002232 0.000807 -0.000664 df Au 18.000289 16.011358 8.742484 0.002425 -0.000769 0.000358 df S 17.162851 13.276359 5.157208 -0.001359 0.000459 -0.000569 df Au 14.233032 24.502553 16.953170 -0.002333 0.001611 0.001303 df Au 11.843004 17.844323 9.372073 -0.002825 0.000270 -0.001250 df S 10.099048 15.447673 5.902059 -0.000341 -0.000415 0.000474 df S 14.399783 27.479251 20.412246 0.000012 0.000606 -0.000243 df Au 10.122263 12.704523 17.987538 0.000408 0.000498 -0.000122 df Au 11.204585 11.738273 8.063209 0.000578 0.000185 0.000136 df Au 17.762661 29.443450 18.288409 0.000107 -0.000338 -0.000063 df Au 16.627153 29.279550 8.298968 -0.000000 -0.000546 0.000236 df Au 28.486447 14.466110 18.304475 -0.000492 0.000109 -0.000206 df Au 29.099233 15.809089 8.408293 -0.000221 0.000227 0.000043 df Au 19.484714 10.040886 7.136837 -0.000242 0.000329 0.000184 df S 21.996064 6.762893 8.827902 0.000150 -0.000733 -0.000236 df Au 20.810814 7.070972 13.105890 -0.000090 0.000298 0.000145 df Au 20.991950 10.244789 19.255631 -0.002594 0.000088 0.001922 df S 19.763105 6.396419 17.372911 0.001666 -0.000220 -0.000849 df Au 26.370915 23.867247 7.279890 -0.002236 0.002006 -0.002651 df S 27.982452 27.565771 9.171698 0.001576 -0.000798 0.001363 df Au 28.152679 26.423057 13.463952 -0.000330 -0.000417 -0.000098 df Au 25.137921 25.060918 19.504900 0.001318 -0.002906 0.002355 df S 29.142193 25.971295 17.779394 -0.000457 0.001906 -0.001169 df Au 11.067950 22.871106 7.012554 -0.000161 -0.003466 -0.001977 df S 6.971773 22.455778 8.713199 -0.000292 0.002093 0.000862 df Au 7.753828 23.172723 13.035958 0.000523 -0.000247 0.000101 df Au 10.226170 21.237817 19.189383 0.001539 0.002599 0.002565 df S 7.521241 24.260087 17.341857 -0.001413 -0.001277 -0.001257 df Au 18.889721 18.891459 13.245498 -0.000330 0.000566 0.000235 df C 6.670943 15.771502 6.349776 0.000065 0.000006 0.000100 df C 13.457548 5.883255 7.642706 0.000202 0.000350 0.000579 df C 4.833176 16.073570 18.303948 0.000353 0.000256 -0.000631 df C 13.075014 7.400824 19.765133 0.000249 0.000274 -0.000168 df C 4.299224 23.411211 18.297282 0.000626 0.000310 0.000219 df C 5.152663 25.208133 7.657494 0.000407 -0.000646 -0.000177 df C 15.148991 20.947450 2.693474 0.000362 0.000374 0.000544 df C 14.385643 19.960701 23.675091 -0.000491 -0.000138 -0.000313 df C 11.641731 29.507828 19.835932 0.000017 -0.000523 -0.000165 df C 23.321641 32.285271 18.853501 -0.000008 -0.000322 -0.000605 df C 22.418070 31.218293 6.698224 0.000051 -0.000603 0.000070 df C 10.442179 30.305761 7.816652 0.000075 -0.000390 0.000591 df C 22.786485 21.398988 2.809892 0.000410 -0.000304 0.000733 df C 31.303775 27.816680 8.210935 -0.000638 0.000148 -0.000163 df C 29.982543 29.165504 18.832313 -0.000163 -0.000649 0.000206 df C 21.875954 21.918655 23.803068 -0.000447 0.000318 -0.000565 df C 31.594066 19.677654 20.041982 -0.000469 0.000325 -0.000116 df C 28.175359 8.213955 18.696020 0.000074 0.000445 -0.000101 df C 27.975820 9.850162 6.724840 -0.000035 -0.000023 -0.000115 df C 33.054967 20.686083 8.060910 -0.000348 0.000076 0.000546 df C 19.356064 14.451262 2.733182 -0.000384 -0.000181 0.000539 df C 20.618690 3.782580 7.714941 0.000496 0.000310 0.000085 df C 22.032014 4.015873 18.467106 -0.000681 0.000264 -0.000122 df C 19.913089 14.458697 23.731732 0.000410 -0.000354 -0.000354 df H 5.735129 14.324406 5.196109 -0.000020 -0.000018 0.000010 df H 6.134475 17.665159 5.699770 -0.000023 -0.000024 -0.000154 df H 6.150375 15.550451 8.341831 -0.000000 0.000112 -0.000001 df H 11.823396 5.294816 6.508311 -0.000042 -0.000105 -0.000007 df H 14.299114 4.222151 8.556194 -0.000023 -0.000064 -0.000043 df H 14.859515 6.820319 6.437523 -0.000208 0.000051 -0.000193 df H 5.979725 17.226496 19.588383 -0.000007 -0.000233 0.000198 df H 3.904874 14.547492 19.358044 -0.000071 -0.000013 0.000054 df H 3.395811 17.245947 17.376863 -0.000062 -0.000043 0.000032 df H 14.828701 6.496497 20.401424 -0.000054 -0.000060 0.000109 df H 12.753560 6.957657 17.768524 -0.000156 0.000015 0.000038 df H 11.475013 6.748655 20.912660 -0.000024 -0.000020 0.000021 df H 4.206983 23.495321 20.366801 0.000135 -0.000097 0.000033 df H 3.783937 21.522018 17.639873 -0.000150 0.000159 -0.000208 df H 3.018668 24.820636 17.475923 0.000070 0.000117 0.000093 df H 3.238261 25.013207 8.431390 -0.000083 -0.000149 0.000021 df H 5.079833 25.164338 5.586161 0.000011 -0.000090 0.000000 df H 5.998159 26.979102 8.302913 -0.000226 -0.000047 0.000178 df H 14.387573 19.146907 3.378532 -0.000132 -0.000003 -0.000061 df H 17.123608 20.711320 2.110210 -0.000008 -0.000091 0.000002 df H 14.020765 21.624758 1.089886 0.000012 -0.000068 -0.000051 df H 15.239436 21.705801 22.957308 0.000270 -0.000124 -0.000034 df H 15.847160 18.722709 24.468425 0.000090 0.000023 0.000006 df H 12.983902 20.404101 25.136472 0.000098 0.000020 0.000022 df H 11.820545 31.187723 21.040579 0.000017 0.000052 0.000052 df H 9.951621 28.429119 20.358610 0.000011 0.000086 0.000107 df H 11.523214 30.064515 17.845476 0.000124 0.000184 0.000072 df H 22.427216 33.813276 19.933686 0.000006 0.000025 0.000068 df H 25.082718 32.975643 18.003896 -0.000009 0.000091 0.000037 df H 23.708556 30.671989 20.094371 -0.000140 0.000099 0.000168 df H 22.409160 31.777882 8.691613 -0.000111 0.000151 -0.000028 df H 21.699332 32.766057 5.518763 0.000043 0.000051 -0.000058 df H 24.348944 30.723248 6.128863 -0.000015 0.000057 -0.000068 df H 8.568623 30.352740 8.702357 0.000013 0.000135 -0.000048 df H 10.584289 28.688526 6.528334 0.000156 0.000159 -0.000179 df H 10.760562 32.074617 6.780318 0.000004 0.000046 -0.000086 df H 21.799089 19.774520 1.983653 -0.000010 -0.000002 -0.000129 df H 23.970228 22.300369 1.365359 -0.000106 0.000032 -0.000083 df H 21.424515 22.766656 3.560294 -0.000068 -0.000029 -0.000004 df H 31.367554 27.946761 6.142623 -0.000026 -0.000056 -0.000009 df H 32.406709 26.191869 8.853838 0.000054 0.000143 0.000144 df H 32.056822 29.557081 9.051843 -0.000124 0.000021 0.000028 df H 28.619481 30.571235 18.172433 0.000213 0.000008 -0.000183 df H 31.864067 29.588301 18.067740 0.000122 -0.000105 0.000039 df H 30.051208 29.155508 20.904081 -0.000035 -0.000042 0.000007 df H 20.076097 21.078611 24.393222 0.000034 -0.000133 -0.000041 df H 22.749717 22.898696 25.409407 -0.000035 -0.000080 0.000089 df H 23.152045 20.448141 23.097880 0.000184 0.000036 0.000059 df H 31.517124 21.658510 20.647269 0.000051 -0.000025 0.000043 df H 32.156229 19.584943 18.051614 0.000119 -0.000232 0.000080 df H 32.939698 18.622651 21.216288 0.000029 0.000031 0.000090 df H 28.001388 6.356869 17.786991 0.000078 -0.000040 0.000016 df H 26.506934 8.594764 19.864422 -0.000083 -0.000096 -0.000061 df H 29.887927 8.253542 19.864681 -0.000012 -0.000013 0.000027 df H 28.355056 9.532319 8.735205 -0.000070 -0.000056 0.000003 df H 29.742597 9.778580 5.642022 0.000091 0.000041 0.000090 df H 26.650666 8.412962 6.037009 0.000034 0.000050 -0.000028 df H 34.030415 22.265457 8.985377 0.000033 0.000027 -0.000021 df H 31.593787 21.397573 6.776363 0.000057 -0.000191 -0.000174 df H 34.432267 19.543398 7.011069 0.000090 0.000022 -0.000015 df H 21.263387 14.707381 3.497941 0.000061 -0.000089 -0.000099 df H 18.606824 16.262547 2.059687 0.000078 0.000090 -0.000042 df H 19.391139 13.086146 1.172893 0.000021 0.000019 -0.000040 df H 18.603909 3.660039 8.156164 0.000046 0.000010 -0.000182 df H 21.644659 2.234795 8.637311 -0.000027 0.000030 0.000035 df H 20.903486 3.691828 5.662677 0.000129 0.000097 -0.000042 df H 23.978705 4.570872 18.051694 -0.000037 -0.000035 0.000128 df H 21.582827 2.232885 17.508105 0.000031 0.000029 -0.000120 df H 21.776924 3.797363 20.513585 -0.000136 -0.000067 0.000012 df H 20.218135 16.345741 24.533883 -0.000032 0.000031 0.000022 df H 20.200648 13.023561 25.200043 -0.000083 0.000031 -0.000003 df H 17.997117 14.309343 22.960297 -0.000042 0.000247 -0.000039 df binding energy -20.8626540Ha -567.70194eV -13091.774kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4395378Ha Electrostatic = -1.7100306Ha Exchange-correlation = 7.3788990Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979069Ha ===================== Total DFT-D energy = -18979.0450640Ha Total Energy Binding E Time Iter Ef -18979.045064Ha -20.8626540Ha 6.3m 15 Df binding energy extrapolated to T=0K -20.8626540 Ha -567.70194 eV Evaluating last optimization step: Predicted energy change = -0.000112 Ha Actual energy change = -0.000131 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.342637 9.790917 9.338837 2 S 6.778163 9.625344 11.185133 3 Au 8.953550 11.231907 4.646489 4 S 7.979627 12.371547 2.737866 5 Au 9.535085 12.896344 7.028395 6 Au 11.807738 14.431870 7.814520 7 Au 6.910149 13.650392 6.233954 8 Au 7.707707 8.146973 6.961684 9 Au 5.233422 9.358690 7.660988 10 Au 8.411246 5.495266 6.195059 11 Au 12.307090 11.880468 7.058295 12 Au 13.757571 10.611216 9.043771 13 Au 11.415396 13.573393 5.079886 14 Au 14.707627 10.887610 6.331102 15 Au 7.208119 11.072396 6.979318 16 S 3.586672 7.752434 8.364821 17 S 16.769237 9.898402 5.588884 18 Au 12.745022 8.948262 7.045085 19 Au 10.612638 11.460352 9.388234 20 S 11.204558 12.841856 11.293922 21 Au 11.630823 10.346734 4.677584 22 S 13.150186 10.677377 2.816273 23 Au 12.905197 6.200278 7.766254 24 S 10.806083 15.045874 3.259249 25 S 11.213902 16.617588 8.604597 26 Au 10.453662 7.053492 7.006970 27 S 15.089945 5.593664 8.557150 28 Au 12.395569 7.027670 5.047053 29 S 14.034662 6.856692 3.277168 30 S 15.051956 9.686650 10.863007 31 Au 8.592226 6.394633 8.942784 32 S 7.105825 5.724347 10.723958 33 S 6.532696 4.231720 5.375590 34 S 6.765194 15.930064 5.486357 35 Au 10.932218 8.669630 9.375105 36 S 11.804305 7.404248 11.248987 37 Au 9.525343 8.472846 4.626323 38 S 9.082190 7.025546 2.729077 39 Au 7.531796 12.966193 8.971231 40 Au 6.267048 9.442809 4.959488 41 S 5.344186 8.174556 3.123235 42 S 7.620037 14.541393 10.801695 43 Au 5.356471 6.722944 9.518595 44 Au 5.929211 6.211627 4.266867 45 Au 9.399595 15.580803 9.677809 46 Au 8.798710 15.494070 4.391625 47 Au 15.074378 7.655136 9.686311 48 Au 15.398651 8.365809 4.449477 49 Au 10.310867 5.313408 3.776651 50 S 11.639816 3.578769 4.671524 51 Au 11.012609 3.741797 6.935338 52 Au 11.108461 5.421309 10.189641 53 S 10.458185 3.384839 9.193349 54 Au 13.954887 12.630003 3.852352 55 S 14.807676 14.587178 4.853453 56 Au 14.897756 13.982480 7.124817 57 Au 13.302415 13.261667 10.321549 58 S 15.421385 13.743417 9.408450 59 Au 5.856907 12.102868 3.710884 60 S 3.689303 11.883086 4.610826 61 Au 4.103149 12.262477 6.898332 62 Au 5.411456 11.238569 10.154584 63 S 3.980069 12.837885 9.176915 64 Au 9.996010 9.996929 7.009216 65 C 3.530111 8.345919 3.360157 66 C 7.121428 3.113284 4.044346 67 C 2.557607 8.505767 9.686032 68 C 6.919000 3.916348 10.459258 69 C 2.275052 12.388680 9.682505 70 C 2.726672 13.339569 4.052171 71 C 8.016501 11.084913 1.425325 72 C 7.612555 10.562748 12.528319 73 C 6.160539 15.614870 10.496723 74 C 12.341281 17.084630 9.976843 75 C 11.863132 16.520009 3.544548 76 C 5.525763 16.037118 4.136394 77 C 12.058089 11.323857 1.486931 78 C 16.565244 14.719953 4.345040 79 C 15.866078 15.433720 9.965631 80 C 11.576256 11.598853 12.596041 81 C 16.718860 10.412966 10.605760 82 C 14.909758 4.346638 9.893508 83 C 14.804166 5.212481 3.558632 84 C 17.491935 10.946604 4.265650 85 C 10.242788 7.647279 1.446338 86 C 10.910941 2.001655 4.082571 87 C 11.658840 2.125109 9.772372 88 C 10.537553 7.651213 12.558292 89 H 3.034900 7.580149 2.749662 90 H 3.246224 9.348000 3.016188 91 H 3.254638 8.228944 4.414307 92 H 6.256672 2.801896 3.444050 93 H 7.566765 2.234266 4.527743 94 H 7.863317 3.609157 3.406591 95 H 3.164334 9.115869 10.365726 96 H 2.066370 7.698201 10.243836 97 H 1.796986 9.126162 9.195440 98 H 7.847010 3.437798 10.795969 99 H 6.748893 3.681833 9.402698 100 H 6.072315 3.571235 11.066503 101 H 2.226240 12.433188 10.777647 102 H 2.002373 11.388962 9.334619 103 H 1.597410 13.134515 9.247860 104 H 1.713614 13.236419 4.461700 105 H 2.688132 13.316394 2.956069 106 H 3.174089 14.276726 4.393713 107 H 7.613576 10.132107 1.787842 108 H 9.061423 10.959959 1.116675 109 H 7.419469 11.443329 0.576743 110 H 8.064362 11.486215 12.148484 111 H 8.385956 9.907631 12.948133 112 H 6.870785 10.797385 13.301648 113 H 6.255163 16.503832 11.134195 114 H 5.266171 15.044042 10.773313 115 H 6.097822 15.909456 9.443419 116 H 11.867972 17.893215 10.548452 117 H 13.273203 17.449959 9.527252 118 H 12.546027 16.230917 10.633483 119 H 11.858417 16.816131 4.599403 120 H 11.482792 17.339051 2.920403 121 H 12.884906 16.258043 3.243255 122 H 4.534320 16.061978 4.605089 123 H 5.600965 15.181314 3.454646 124 H 5.694244 16.973157 3.587990 125 H 11.535581 10.464225 1.049704 126 H 12.684498 11.800847 0.722517 127 H 11.337365 12.047595 1.884026 128 H 16.598995 14.788789 3.250536 129 H 17.148892 13.860140 4.685249 130 H 16.963740 15.640934 4.790029 131 H 15.144777 16.177601 9.616437 132 H 16.861738 15.657455 9.561036 133 H 15.902415 15.428431 11.061963 134 H 10.623813 11.154321 12.908337 135 H 12.038632 12.117468 13.446079 136 H 12.251535 10.820690 12.222872 137 H 16.678144 11.461190 10.926064 138 H 17.016343 10.363905 9.552503 139 H 17.430938 9.854682 11.227176 140 H 14.817697 3.363910 9.412470 141 H 14.026865 4.548153 10.511800 142 H 15.816010 4.367586 10.511936 143 H 15.004849 5.044286 4.622472 144 H 15.739104 5.174602 2.985630 145 H 14.102925 4.451948 3.194648 146 H 18.008120 11.782372 4.754857 147 H 16.718712 11.323108 3.585897 148 H 18.220771 10.341921 3.710098 149 H 11.252100 7.782811 1.851030 150 H 9.846307 8.605769 1.089939 151 H 10.261349 6.924890 0.620668 152 H 9.844765 1.936809 4.316056 153 H 11.453860 1.182603 4.570668 154 H 11.061648 1.953631 2.996560 155 H 12.688984 2.418801 9.552545 156 H 11.421140 1.181592 9.264890 157 H 11.523852 2.009478 10.855322 158 H 10.698976 8.649794 12.982772 159 H 10.689722 6.891772 13.335288 160 H 9.523664 7.572178 12.150066 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.717E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068364 Norm of Displacement of Cartesian Coordinates: 0.186850 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -18979.0450640 -0.0001306 0.000934 0.027598 Step 14 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.130602E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.934218E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.275977E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647065Ha -20.4646552Ha 1.53E-02 6.4m 1 Ef -18978.639776Ha -20.4573662Ha 1.19E-02 6.4m 2 Ef -18978.648019Ha -20.4656092Ha 2.44E-03 6.4m 3 Ef -18978.647392Ha -20.4649824Ha 1.18E-03 6.5m 4 Ef -18978.647303Ha -20.4648932Ha 8.22E-04 6.5m 5 Ef -18978.647264Ha -20.4648543Ha 5.42E-04 6.5m 6 Ef -18978.647264Ha -20.4648538Ha 9.11E-05 6.5m 7 Ef -18978.647285Ha -20.4648746Ha 3.86E-05 6.5m 8 Ef -18978.647289Ha -20.4648790Ha 1.80E-05 6.6m 9 Ef -18978.647290Ha -20.4648803Ha 1.09E-05 6.6m 10 Ef -18978.647291Ha -20.4648812Ha 6.42E-06 6.6m 11 Ef -18978.647292Ha -20.4648824Ha 2.16E-06 6.6m 12 Ef -18978.647293Ha -20.4648828Ha 9.47E-07 6.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16401Ha -4.463eV Energy of Lowest Unoccupied Molecular Orbital: -0.11336Ha -3.085eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.763240 18.498666 17.651542 -0.000150 0.002212 -0.000360 df S 12.802335 18.184333 21.135054 -0.000753 -0.002369 -0.000957 df Au 16.919650 21.227738 8.783033 -0.001692 -0.001562 0.000140 df S 15.080892 23.382470 5.177440 0.000809 0.002475 0.000721 df Au 18.019027 24.369136 13.285684 -0.000182 -0.000100 -0.000412 df Au 22.312450 27.271835 14.767245 -0.000883 -0.001942 0.002506 df Au 13.060745 25.794962 11.780208 0.002133 -0.002497 -0.002355 df Au 14.564705 15.394920 13.156828 0.000007 0.000060 0.000079 df Au 9.886822 17.683461 14.474559 0.002849 0.000332 0.002498 df Au 15.893896 10.385780 11.705432 0.002145 0.003654 -0.002749 df Au 23.256501 22.448085 13.341924 -0.000486 -0.000292 -0.000950 df Au 25.998938 20.048063 17.093611 0.003184 0.000963 0.001359 df Au 21.571495 25.645922 9.600704 0.002116 0.002065 -0.000432 df Au 27.792824 20.570993 11.965950 -0.003792 -0.000557 -0.002189 df Au 13.621389 20.922508 13.192194 0.000266 0.000192 -0.000525 df S 6.783988 14.640496 15.809256 0.000021 -0.000641 0.000010 df S 31.681914 18.693538 10.554571 0.000047 -0.000598 -0.000080 df Au 24.083073 16.909668 13.314675 0.000061 0.000081 0.000040 df Au 20.050799 21.659186 17.744186 0.002343 -0.001058 -0.000339 df S 21.168105 24.274138 21.340933 -0.001587 0.001958 -0.000712 df Au 21.979602 19.550341 8.840851 -0.000284 0.002740 0.000324 df S 24.853648 20.174715 5.324955 0.001155 -0.002364 0.001015 df Au 24.387853 11.717357 14.676427 -0.001682 0.002162 0.002652 df S 20.431361 28.424430 6.154967 -0.000369 0.000577 0.000310 df S 21.184548 31.399492 16.261991 -0.000896 -0.000015 -0.000164 df Au 19.753626 13.330521 13.243480 -0.000299 0.000037 -0.000227 df S 28.517821 10.581150 16.178753 0.000527 0.000611 -0.000325 df Au 23.422792 13.283378 9.535792 0.000843 -0.002465 -0.001397 df S 26.513708 12.953799 6.186619 0.000692 0.000033 0.000785 df S 28.446769 18.312674 20.534567 0.000678 -0.000681 -0.000465 df Au 16.233789 12.085023 16.902431 -0.000881 -0.003306 0.001645 df S 13.431705 10.814527 20.271330 -0.000662 -0.000483 -0.000538 df S 12.342801 8.004299 10.149402 -0.000977 0.000466 0.000028 df S 12.797880 30.100982 10.358288 0.000485 0.000410 0.000186 df Au 20.662449 16.383426 17.719712 -0.001989 -0.001657 -0.000492 df S 22.315150 13.989975 21.257063 0.002321 0.000661 -0.000775 df Au 17.995943 16.010420 8.743912 0.002337 -0.000948 0.000260 df S 17.157224 13.278262 5.157799 -0.001430 0.000422 -0.000282 df Au 14.233047 24.504572 16.956082 -0.002225 0.001756 0.001475 df Au 11.844442 17.842167 9.371551 -0.002763 0.000072 -0.001346 df S 10.098925 15.453570 5.896894 -0.000423 -0.000663 0.000740 df S 14.394866 27.480339 20.414878 0.000098 0.000648 -0.000445 df Au 10.127774 12.697385 17.989968 0.000502 0.000587 -0.000105 df Au 11.202934 11.745536 8.056797 0.000632 0.000293 0.000118 df Au 17.755362 29.442665 18.287719 0.000162 -0.000395 -0.000107 df Au 16.638789 29.273940 8.291206 0.000052 -0.000625 0.000209 df Au 28.488065 14.472322 18.316715 -0.000578 0.000122 -0.000088 df Au 29.091387 15.801297 8.401360 -0.000361 0.000187 0.000012 df Au 19.482813 10.041516 7.128984 -0.000097 0.000139 0.000001 df S 21.986791 6.764852 8.827125 0.000105 -0.000303 -0.000254 df Au 20.810486 7.052377 13.108115 -0.000073 -0.000175 0.000154 df Au 20.995619 10.245307 19.254557 -0.002545 0.000031 0.001924 df S 19.766866 6.395008 17.378387 0.001474 0.000107 -0.000786 df Au 26.374178 23.865430 7.281228 -0.002111 0.002206 -0.002647 df S 27.988050 27.562892 9.167437 0.001124 -0.000985 0.001129 df Au 28.168157 26.437458 13.464184 -0.000046 -0.000177 -0.000024 df Au 25.132950 25.065040 19.503661 0.001491 -0.002755 0.002346 df S 29.136608 25.975659 17.783156 -0.000795 0.001543 -0.000992 df Au 11.068647 22.875043 7.014215 -0.000375 -0.003367 -0.001990 df S 6.972926 22.460607 8.710334 0.000123 0.001859 0.000715 df Au 7.734664 23.180733 13.035789 0.000137 -0.000143 0.000145 df Au 10.223460 21.234866 19.188039 0.001404 0.002632 0.002586 df S 7.519955 24.257621 17.344723 -0.000898 -0.001296 -0.001116 df Au 18.888773 18.890859 13.247978 -0.000309 0.000578 0.000217 df C 6.670887 15.783483 6.336389 0.000069 0.000134 -0.000186 df C 13.454496 5.890344 7.632496 0.000004 0.000185 0.000375 df C 4.836503 16.064931 18.304701 0.000133 0.000033 -0.000367 df C 13.092225 7.395187 19.782854 0.000091 0.000213 0.000040 df C 4.299419 23.407235 18.308352 0.000520 0.000172 0.000110 df C 5.158232 25.213573 7.644760 0.000281 -0.000445 -0.000009 df C 15.150544 20.953941 2.692913 0.000244 0.000285 0.000363 df C 14.376504 19.950811 23.679417 -0.000233 -0.000230 -0.000258 df C 11.630321 29.500887 19.841544 -0.000016 -0.000380 0.000070 df C 23.314066 32.283590 18.856638 -0.000089 -0.000088 -0.000361 df C 22.432289 31.209254 6.688170 -0.000016 -0.000410 -0.000091 df C 10.452972 30.304171 7.808836 0.000101 -0.000115 0.000332 df C 22.791837 21.394760 2.808641 0.000319 -0.000314 0.000453 df C 31.307647 27.810424 8.195406 -0.000477 0.000059 -0.000034 df C 29.976222 29.167516 18.846886 -0.000124 -0.000531 0.000023 df C 21.868871 21.931145 23.809360 -0.000302 0.000230 -0.000435 df C 31.594859 19.689407 20.049671 -0.000350 0.000161 0.000174 df C 28.178777 8.217671 18.699018 0.000098 0.000263 -0.000069 df C 27.964499 9.843904 6.707179 -0.000032 0.000090 -0.000123 df C 33.050398 20.677590 8.057046 -0.000183 0.000035 0.000318 df C 19.341827 14.465219 2.730101 -0.000270 -0.000100 0.000350 df C 20.611856 3.783973 7.710869 0.000303 0.000336 0.000190 df C 22.036647 4.017070 18.480506 -0.000480 0.000224 -0.000104 df C 19.927471 14.457707 23.738329 0.000334 -0.000159 -0.000281 df H 5.734890 14.341944 5.176049 -0.000001 -0.000002 0.000017 df H 6.139658 17.680426 5.692864 -0.000035 -0.000120 -0.000067 df H 6.145933 15.556885 8.326963 0.000030 0.000131 0.000075 df H 11.822368 5.311258 6.490794 -0.000013 -0.000069 -0.000012 df H 14.286763 4.225223 8.546825 0.000017 0.000001 -0.000025 df H 14.866017 6.824070 6.435838 -0.000100 0.000030 -0.000096 df H 5.981025 17.230319 19.579921 0.000007 -0.000083 0.000093 df H 3.915516 14.540614 19.367115 -0.000035 0.000022 0.000042 df H 3.394892 17.228649 17.373251 0.000017 0.000002 -0.000003 df H 14.850290 6.502640 20.423554 0.000021 0.000015 0.000033 df H 12.777315 6.942809 17.787115 -0.000052 -0.000022 0.000008 df H 11.493977 6.739384 20.930457 0.000005 -0.000025 -0.000003 df H 4.210154 23.502153 20.377659 0.000123 -0.000062 0.000034 df H 3.787201 21.513083 17.662900 -0.000170 0.000147 -0.000129 df H 3.014182 24.809943 17.482877 0.000029 0.000125 0.000135 df H 3.242959 25.026628 8.418197 -0.000097 -0.000136 -0.000041 df H 5.085921 25.160885 5.573500 0.000027 -0.000097 -0.000015 df H 6.009475 26.984769 8.281479 -0.000152 -0.000090 0.000065 df H 14.393982 19.150915 3.376825 -0.000090 -0.000031 -0.000074 df H 17.125292 20.723053 2.107803 0.000027 -0.000078 0.000042 df H 14.019468 21.631473 1.091560 0.000027 -0.000074 -0.000047 df H 15.227555 21.699567 22.967103 0.000163 -0.000042 -0.000004 df H 15.837568 18.712091 24.472304 0.000054 0.000003 0.000053 df H 12.971619 20.389998 25.139160 0.000066 0.000076 -0.000008 df H 11.804397 31.183501 21.042818 -0.000019 0.000044 0.000056 df H 9.944924 28.416305 20.367102 0.000037 0.000059 0.000015 df H 11.506144 30.051547 17.849602 0.000107 0.000062 0.000006 df H 22.417744 33.807880 19.940040 0.000030 0.000011 0.000041 df H 25.073178 32.977623 18.005724 0.000017 0.000019 0.000007 df H 23.706262 30.667471 20.092401 -0.000058 0.000028 0.000092 df H 22.428208 31.769172 8.681485 -0.000031 0.000098 -0.000022 df H 21.713792 32.757068 5.509004 0.000064 0.000032 -0.000021 df H 24.361750 30.710345 6.117342 -0.000008 0.000004 -0.000002 df H 8.581436 30.356880 8.698861 0.000016 0.000019 -0.000029 df H 10.586783 28.680944 6.527058 0.000072 0.000061 -0.000083 df H 10.773756 32.069272 6.767162 -0.000011 0.000037 -0.000043 df H 21.803165 19.769519 1.985940 -0.000018 -0.000021 -0.000046 df H 23.979087 22.292400 1.364788 -0.000059 0.000058 -0.000004 df H 21.430888 22.765901 3.555464 -0.000144 0.000034 -0.000012 df H 31.361733 27.943561 6.126917 -0.000050 0.000002 -0.000009 df H 32.411078 26.182685 8.830183 0.000099 0.000105 0.000090 df H 32.067841 29.549251 9.033256 -0.000072 0.000066 -0.000083 df H 28.609970 30.574772 18.197209 0.000218 0.000031 -0.000077 df H 31.856093 29.596464 18.082098 0.000099 -0.000079 0.000093 df H 30.047748 29.147753 20.918638 -0.000059 -0.000034 0.000031 df H 20.066766 21.100406 24.405810 0.000008 -0.000118 -0.000069 df H 22.749342 22.914843 25.409705 -0.000043 -0.000086 0.000092 df H 23.137833 20.453090 23.107309 0.000134 0.000006 0.000106 df H 31.513207 21.668959 20.658454 -0.000019 -0.000026 -0.000043 df H 32.154377 19.604768 18.057929 0.000069 -0.000113 -0.000016 df H 32.943957 18.634724 21.220015 0.000040 0.000054 0.000057 df H 28.003573 6.362647 17.786133 0.000050 -0.000053 0.000032 df H 26.511396 8.596532 19.869584 -0.000081 -0.000084 -0.000035 df H 29.892153 8.255456 19.866530 -0.000021 0.000023 0.000042 df H 28.353803 9.522237 8.715053 -0.000068 -0.000073 0.000007 df H 29.724925 9.771295 5.614424 0.000032 0.000034 0.000056 df H 26.634423 8.408659 6.023779 0.000031 -0.000049 -0.000068 df H 34.032433 22.249793 8.986614 -0.000041 0.000046 0.000008 df H 31.588459 21.400925 6.779879 0.000039 -0.000129 -0.000101 df H 34.421417 19.534421 6.999857 0.000097 0.000038 0.000011 df H 21.247968 14.731562 3.494192 0.000022 -0.000048 -0.000071 df H 18.580842 16.272475 2.059473 0.000049 0.000075 -0.000023 df H 19.382421 13.101434 1.168750 0.000029 0.000039 -0.000069 df H 18.598509 3.655048 8.156565 0.000044 -0.000029 -0.000206 df H 21.644674 2.237369 8.627542 0.000037 0.000042 -0.000025 df H 20.892720 3.696107 5.657853 0.000144 0.000035 -0.000052 df H 23.983294 4.567519 18.058389 0.000021 -0.000039 0.000153 df H 21.581763 2.229720 17.532332 -0.000024 0.000025 -0.000092 df H 21.784995 3.809684 20.528571 -0.000163 -0.000108 0.000001 df H 20.232719 16.345482 24.538634 -0.000019 0.000025 0.000069 df H 20.221524 13.023286 25.206186 -0.000093 -0.000009 -0.000023 df H 18.009476 14.303655 22.973029 -0.000037 0.000167 -0.000001 df binding energy -20.8627478Ha -567.70449eV -13091.833kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4238411Ha Electrostatic = -1.7246335Ha Exchange-correlation = 7.3776695Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978649Ha ===================== Total DFT-D energy = -18979.0451578Ha Total Energy Binding E Time Iter Ef -18979.045158Ha -20.8627478Ha 6.8m 14 Df binding energy extrapolated to T=0K -20.8627478 Ha -567.70449 eV Evaluating last optimization step: Predicted energy change = -0.717E-04 Ha Actual energy change = -0.938E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.341547 9.789073 9.340794 2 S 6.774704 9.622734 11.184189 3 Au 8.953493 11.233235 4.647781 4 S 7.980464 12.373470 2.739783 5 Au 9.535259 12.895592 7.030481 6 Au 11.807240 14.431634 7.814490 7 Au 6.911449 13.650106 6.233818 8 Au 7.707310 8.146641 6.962293 9 Au 5.231881 9.357685 7.659607 10 Au 8.410688 5.495918 6.194248 11 Au 12.306810 11.879015 7.060242 12 Au 13.758046 10.608978 9.045549 13 Au 11.415144 13.571238 5.080474 14 Au 14.707329 10.885700 6.332108 15 Au 7.208128 11.071714 6.981008 16 S 3.589932 7.747417 8.365898 17 S 16.765347 9.892194 5.585238 18 Au 12.744213 8.948211 7.045823 19 Au 10.610426 11.461548 9.389819 20 S 11.201679 12.845321 11.293135 21 Au 11.631104 10.345595 4.678377 22 S 13.151984 10.676000 2.817845 23 Au 12.905496 6.200558 7.766430 24 S 10.811811 15.041561 3.257068 25 S 11.210380 16.615896 8.605475 26 Au 10.453169 7.054208 7.008148 27 S 15.090981 5.599304 8.561427 28 Au 12.394808 7.029261 5.046124 29 S 14.030450 6.854855 3.273818 30 S 15.053382 9.690650 10.866425 31 Au 8.590551 6.395119 8.944381 32 S 7.107752 5.722801 10.727126 33 S 6.531529 4.235693 5.370832 34 S 6.772346 15.928754 5.481370 35 Au 10.934097 8.669736 9.376868 36 S 11.808669 7.403176 11.248753 37 Au 9.523043 8.472350 4.627079 38 S 9.079212 7.026554 2.729390 39 Au 7.531804 12.967261 8.972772 40 Au 6.267809 9.441668 4.959211 41 S 5.344121 8.177677 3.120502 42 S 7.617435 14.541969 10.803088 43 Au 5.359387 6.719167 9.519881 44 Au 5.928337 6.215470 4.263474 45 Au 9.395733 15.580387 9.677444 46 Au 8.804868 15.491102 4.387517 47 Au 15.075235 7.658423 9.692788 48 Au 15.394499 8.361686 4.445808 49 Au 10.309861 5.313741 3.772496 50 S 11.634909 3.579806 4.671114 51 Au 11.012435 3.731957 6.936516 52 Au 11.110403 5.421583 10.189073 53 S 10.460175 3.384093 9.196246 54 Au 13.956614 12.629041 3.853060 55 S 14.810638 14.585654 4.851199 56 Au 14.905947 13.990100 7.124939 57 Au 13.299784 13.263848 10.320893 58 S 15.418429 13.745727 9.410441 59 Au 5.857276 12.104951 3.711763 60 S 3.689914 11.885641 4.609310 61 Au 4.093008 12.266716 6.898243 62 Au 5.410022 11.237007 10.153873 63 S 3.979389 12.836580 9.178432 64 Au 9.995508 9.996612 7.010528 65 C 3.530081 8.352259 3.353073 66 C 7.119813 3.117036 4.038943 67 C 2.559367 8.501195 9.686431 68 C 6.928107 3.913364 10.468635 69 C 2.275155 12.386576 9.688363 70 C 2.729619 13.342448 4.045433 71 C 8.017322 11.088348 1.425028 72 C 7.607718 10.557515 12.530608 73 C 6.154501 15.611197 10.499693 74 C 12.337273 17.083740 9.978503 75 C 11.870656 16.515226 3.539227 76 C 5.531474 16.036276 4.132258 77 C 12.060921 11.321620 1.486269 78 C 16.567293 14.716643 4.336822 79 C 15.862733 15.434785 9.973342 80 C 11.572508 11.605462 12.599371 81 C 16.719279 10.419186 10.609829 82 C 14.911566 4.348604 9.895094 83 C 14.798175 5.209170 3.549286 84 C 17.489517 10.942110 4.263605 85 C 10.235254 7.654664 1.444707 86 C 10.907324 2.002392 4.080416 87 C 11.661292 2.125742 9.779463 88 C 10.545164 7.650689 12.561783 89 H 3.034773 7.589430 2.739047 90 H 3.248967 9.356078 3.012534 91 H 3.252288 8.232349 4.406439 92 H 6.256128 2.810597 3.434780 93 H 7.560229 2.235892 4.522785 94 H 7.866757 3.611142 3.405699 95 H 3.165022 9.117892 10.361248 96 H 2.072002 7.694562 10.248636 97 H 1.796499 9.117009 9.193529 98 H 7.858435 3.441049 10.807679 99 H 6.761464 3.673976 9.412536 100 H 6.082351 3.566329 11.075921 101 H 2.227918 12.436804 10.783393 102 H 2.004100 11.384233 9.346804 103 H 1.595037 13.128857 9.251540 104 H 1.716100 13.243521 4.454718 105 H 2.691353 13.314567 2.949369 106 H 3.180077 14.279725 4.382370 107 H 7.616967 10.134228 1.786939 108 H 9.062314 10.966167 1.115401 109 H 7.418783 11.446883 0.577629 110 H 8.058075 11.482916 12.153667 111 H 8.380880 9.902012 12.950185 112 H 6.864285 10.789922 13.303071 113 H 6.246618 16.501598 11.135380 114 H 5.262627 15.037261 10.777806 115 H 6.088789 15.902594 9.445603 116 H 11.862960 17.890360 10.551815 117 H 13.268155 17.451006 9.528219 118 H 12.544814 16.228527 10.632441 119 H 11.868496 16.811522 4.594044 120 H 11.490444 17.334294 2.915239 121 H 12.891683 16.251215 3.237158 122 H 4.541101 16.064169 4.603239 123 H 5.602284 15.177302 3.453970 124 H 5.701226 16.970328 3.581028 125 H 11.537738 10.461579 1.050914 126 H 12.689186 11.796630 0.722215 127 H 11.340738 12.047196 1.881470 128 H 16.595914 14.787096 3.242225 129 H 17.151204 13.855280 4.672731 130 H 16.969571 15.636790 4.780193 131 H 15.139744 16.179473 9.629548 132 H 16.857519 15.661774 9.568634 133 H 15.900584 15.424327 11.069666 134 H 10.618875 11.165854 12.914998 135 H 12.038433 12.126013 13.446237 136 H 12.244014 10.823309 12.227861 137 H 16.676071 11.466719 10.931983 138 H 17.015363 10.374396 9.555845 139 H 17.433191 9.861071 11.229148 140 H 14.818853 3.366968 9.412016 141 H 14.029227 4.549089 10.514531 142 H 15.818246 4.368599 10.512915 143 H 15.004187 5.038951 4.611808 144 H 15.729753 5.170747 2.971025 145 H 14.094330 4.449671 3.187646 146 H 18.009188 11.774083 4.755511 147 H 16.715893 11.324882 3.587757 148 H 18.215029 10.337170 3.704165 149 H 11.243941 7.795607 1.849047 150 H 9.832558 8.611023 1.089826 151 H 10.256736 6.932981 0.618476 152 H 9.841907 1.934168 4.316268 153 H 11.453868 1.183965 4.565499 154 H 11.055951 1.955896 2.994007 155 H 12.691413 2.417027 9.556088 156 H 11.420577 1.179917 9.277711 157 H 11.528123 2.015998 10.863252 158 H 10.706694 8.649656 12.985286 159 H 10.700770 6.891626 13.338539 160 H 9.530204 7.569168 12.156803 ---------------------------------------------------------------------- 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: 0.079776 Norm of Displacement of Cartesian Coordinates: 0.168066 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -18979.0451578 -0.0000938 0.000739 0.026271 Step 15 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.938088E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.738678E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.262710E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647330Ha -20.4649199Ha 1.53E-02 6.8m 1 Ef -18978.639955Ha -20.4575453Ha 1.19E-02 6.8m 2 Ef -18978.648215Ha -20.4658052Ha 2.43E-03 6.9m 3 Ef -18978.647582Ha -20.4651721Ha 1.17E-03 6.9m 4 Ef -18978.647495Ha -20.4650847Ha 8.26E-04 6.9m 5 Ef -18978.647456Ha -20.4650456Ha 5.49E-04 6.9m 6 Ef -18978.647454Ha -20.4650437Ha 9.09E-05 6.9m 7 Ef -18978.647474Ha -20.4650640Ha 3.84E-05 7.0m 8 Ef -18978.647478Ha -20.4650682Ha 1.78E-05 7.0m 9 Ef -18978.647480Ha -20.4650695Ha 1.08E-05 7.0m 10 Ef -18978.647481Ha -20.4650705Ha 5.95E-06 7.0m 11 Ef -18978.647482Ha -20.4650717Ha 2.07E-06 7.0m 12 Ef -18978.647482Ha -20.4650721Ha 9.18E-07 7.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16400Ha -4.463eV Energy of Lowest Unoccupied Molecular Orbital: -0.11335Ha -3.084eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.761267 18.495674 17.657208 -0.000410 0.002235 -0.000198 df S 12.796193 18.180645 21.134883 -0.000870 -0.002507 -0.001155 df Au 16.919382 21.229662 8.785673 -0.001805 -0.001397 0.000058 df S 15.082574 23.384436 5.180263 0.000989 0.002641 0.000933 df Au 18.019541 24.367516 13.290829 -0.000162 -0.000121 -0.000324 df Au 22.311935 27.272421 14.766837 -0.000900 -0.001870 0.002529 df Au 13.061486 25.794447 11.781785 0.002085 -0.002486 -0.002356 df Au 14.564045 15.394632 13.158663 0.000019 0.000037 0.000028 df Au 9.882374 17.681911 14.470192 0.002770 0.000362 0.002482 df Au 15.894108 10.386424 11.704856 0.002124 0.003603 -0.002799 df Au 23.256553 22.445550 13.347291 -0.000518 -0.000348 -0.000967 df Au 26.001344 20.044243 17.098547 0.003224 0.000828 0.001487 df Au 21.572574 25.642336 9.602677 0.002056 0.002153 -0.000594 df Au 27.793314 20.568791 11.970046 -0.003798 -0.000531 -0.002164 df Au 13.621110 20.921365 13.196605 0.000364 0.000140 -0.000529 df S 6.788848 14.630045 15.808747 0.000071 -0.000717 -0.000220 df S 31.675500 18.682797 10.548865 0.000012 -0.000719 0.000085 df Au 24.081295 16.909369 13.317028 0.000048 0.000107 0.000041 df Au 20.047001 21.661512 17.748999 0.002397 -0.000797 -0.000277 df S 21.163596 24.281058 21.340723 -0.001794 0.002105 -0.000932 df Au 21.980239 19.548313 8.842532 -0.000130 0.002724 0.000308 df S 24.856303 20.172361 5.327500 0.001393 -0.002587 0.001227 df Au 24.388728 11.716326 14.675677 -0.001766 0.002103 0.002615 df S 20.446438 28.416945 6.150368 -0.000352 0.000328 0.000388 df S 21.179606 31.399284 16.260749 -0.000951 -0.000085 -0.000387 df Au 19.753163 13.331828 13.246675 -0.000290 0.000120 -0.000245 df S 28.520136 10.589937 16.185369 0.000695 0.000676 -0.000451 df Au 23.421548 13.284933 9.534270 0.000909 -0.002401 -0.001588 df S 26.505223 12.946715 6.179598 0.000733 -0.000013 0.000872 df S 28.452103 18.322351 20.542865 0.000563 -0.000499 -0.000512 df Au 16.230740 12.084693 16.906161 -0.001033 -0.003275 0.001834 df S 13.435676 10.808711 20.278284 -0.000586 -0.000475 -0.000589 df S 12.342602 8.009567 10.141674 -0.001006 0.000489 0.000251 df S 12.811276 30.098602 10.348844 0.000575 0.000447 0.000368 df Au 20.665807 16.383546 17.725185 -0.001825 -0.001840 -0.000406 df S 22.322541 13.988036 21.258798 0.002559 0.000624 -0.000884 df Au 17.992391 16.008932 8.745808 0.002254 -0.001131 0.000167 df S 17.153514 13.280532 5.157533 -0.001574 0.000366 0.000022 df Au 14.230930 24.508361 16.959263 -0.002196 0.001868 0.001634 df Au 11.844558 17.840930 9.371543 -0.002750 -0.000059 -0.001432 df S 10.096441 15.461357 5.891560 -0.000485 -0.000604 0.000761 df S 14.386828 27.485270 20.416652 0.000105 0.000472 -0.000422 df Au 10.132506 12.688709 17.992111 0.000538 0.000600 -0.000079 df Au 11.201787 11.751914 8.049790 0.000603 0.000345 0.000084 df Au 17.747667 29.445241 18.285600 0.000187 -0.000380 -0.000130 df Au 16.651040 29.268043 8.281166 0.000113 -0.000623 0.000146 df Au 28.490917 14.477576 18.330930 -0.000568 0.000155 0.000054 df Au 29.084155 15.793421 8.393247 -0.000409 0.000110 -0.000036 df Au 19.482538 10.042871 7.122360 0.000066 -0.000029 -0.000113 df S 21.979097 6.766277 8.826310 0.000117 0.000163 -0.000213 df Au 20.809622 7.037853 13.109796 -0.000042 -0.000503 0.000103 df Au 20.997660 10.245476 19.253409 -0.002548 -0.000038 0.001884 df S 19.769112 6.392199 17.383182 0.001187 0.000354 -0.000738 df Au 26.377050 23.864199 7.283438 -0.002033 0.002398 -0.002647 df S 27.994717 27.561284 9.164555 0.000674 -0.001081 0.000996 df Au 28.184016 26.450263 13.465062 0.000180 0.000046 0.000045 df Au 25.129785 25.067167 19.501232 0.001663 -0.002678 0.002308 df S 29.134788 25.979103 17.786957 -0.001016 0.001131 -0.000887 df Au 11.068537 22.877561 7.016229 -0.000559 -0.003331 -0.001987 df S 6.971209 22.465354 8.706971 0.000459 0.001497 0.000676 df Au 7.716485 23.188780 13.034291 -0.000197 -0.000049 0.000156 df Au 10.221814 21.234043 19.185203 0.001322 0.002715 0.002568 df S 7.517753 24.257356 17.345774 -0.000392 -0.001223 -0.001064 df Au 18.887945 18.890189 13.251590 -0.000289 0.000580 0.000197 df C 6.668478 15.790399 6.331667 0.000043 0.000162 -0.000359 df C 13.454693 5.897041 7.621412 -0.000196 -0.000048 0.000024 df C 4.838497 16.053517 18.304975 -0.000132 -0.000183 0.000039 df C 13.103823 7.387477 19.794823 -0.000085 0.000060 0.000235 df C 4.298576 23.402105 18.317126 0.000210 0.000010 0.000032 df C 5.162497 25.221637 7.632763 0.000016 -0.000117 0.000134 df C 15.148754 20.956030 2.692743 0.000071 0.000050 0.000037 df C 14.368647 19.945736 23.683657 0.000144 -0.000210 -0.000096 df C 11.618963 29.501373 19.838699 -0.000021 -0.000046 0.000244 df C 23.306643 32.283145 18.859746 -0.000112 0.000168 0.000019 df C 22.445018 31.204345 6.686856 -0.000062 -0.000049 -0.000212 df C 10.463305 30.301921 7.800307 0.000087 0.000191 -0.000081 df C 22.795086 21.394628 2.807879 0.000068 -0.000194 -0.000003 df C 31.313004 27.803409 8.180095 -0.000140 -0.000043 0.000039 df C 29.969660 29.170630 18.861250 -0.000028 -0.000231 -0.000126 df C 21.866058 21.942949 23.816502 -0.000075 0.000004 -0.000165 df C 31.600473 19.697334 20.050216 -0.000083 -0.000061 0.000355 df C 28.182294 8.218003 18.699488 0.000074 -0.000024 0.000007 df C 27.956723 9.837151 6.698157 0.000003 0.000155 -0.000097 df C 33.046395 20.669379 8.052681 0.000039 0.000016 -0.000050 df C 19.331114 14.478719 2.726020 -0.000026 0.000032 -0.000019 df C 20.603515 3.785230 7.706531 0.000031 0.000217 0.000188 df C 22.042951 4.018323 18.492126 -0.000115 0.000077 -0.000059 df C 19.936994 14.456605 23.744662 0.000105 0.000110 -0.000095 df H 5.732390 14.354816 5.164141 0.000016 -0.000004 0.000048 df H 6.137934 17.691256 5.699544 -0.000026 -0.000148 0.000009 df H 6.143712 15.552899 8.321160 0.000042 0.000127 0.000100 df H 11.824782 5.328185 6.471939 0.000018 -0.000016 -0.000003 df H 14.277827 4.227507 8.535678 0.000082 0.000069 0.000002 df H 14.876110 6.828777 6.434932 0.000035 0.000000 0.000026 df H 5.981071 17.231376 19.570596 0.000017 0.000086 -0.000039 df H 3.926102 14.529650 19.374685 0.000008 0.000049 -0.000006 df H 3.391664 17.208466 17.370533 0.000090 0.000069 -0.000030 df H 14.864313 6.501468 20.437613 0.000059 0.000071 -0.000062 df H 12.794491 6.931480 17.798928 0.000065 -0.000040 -0.000034 df H 11.506017 6.729223 20.941310 0.000029 -0.000016 -0.000019 df H 4.210672 23.511298 20.385947 0.000103 -0.000028 0.000039 df H 3.794919 21.500792 17.686537 -0.000105 0.000135 -0.000030 df H 3.007477 24.794747 17.484034 0.000017 0.000159 0.000178 df H 3.247271 25.044582 8.408003 -0.000066 -0.000132 -0.000122 df H 5.088375 25.159770 5.561714 0.000036 -0.000095 -0.000023 df H 6.022731 26.991888 8.259546 -0.000057 -0.000131 -0.000062 df H 14.397819 19.151618 3.379029 -0.000032 -0.000040 -0.000042 df H 17.122959 20.729721 2.103933 0.000058 -0.000062 0.000090 df H 14.013183 21.633319 1.094713 0.000060 -0.000045 -0.000029 df H 15.215055 21.698024 22.974504 0.000020 0.000039 0.000014 df H 15.830241 18.707341 24.475728 -0.000007 -0.000030 0.000084 df H 12.960905 20.380579 25.142040 0.000028 0.000122 -0.000043 df H 11.788871 31.187853 21.034597 -0.000051 0.000009 0.000042 df H 9.936179 28.413400 20.365939 0.000039 -0.000011 -0.000093 df H 11.492192 30.043289 17.844419 0.000036 -0.000063 -0.000050 df H 22.407748 33.803758 19.945635 0.000036 0.000002 -0.000013 df H 25.064896 32.980082 18.009328 0.000040 -0.000073 -0.000011 df H 23.702189 30.663238 20.089573 0.000036 -0.000049 -0.000013 df H 22.440342 31.760172 8.681308 0.000038 0.000007 -0.000004 df H 21.725763 32.752626 5.509222 0.000068 -0.000006 0.000008 df H 24.375256 30.706130 6.117898 0.000021 -0.000049 0.000083 df H 8.593934 30.361430 8.694886 0.000014 -0.000112 -0.000007 df H 10.588228 28.671632 6.526575 -0.000034 -0.000048 0.000041 df H 10.787278 32.062550 6.752582 -0.000024 0.000018 0.000034 df H 21.803015 19.770019 1.988671 -0.000015 -0.000026 0.000038 df H 23.985853 22.288264 1.364661 -0.000020 0.000072 0.000074 df H 21.437626 22.769617 3.554146 -0.000165 0.000052 -0.000000 df H 31.356252 27.941990 6.111590 -0.000076 0.000040 -0.000017 df H 32.413976 26.170114 8.804211 0.000068 0.000080 0.000018 df H 32.082111 29.538750 9.017180 -0.000052 0.000141 -0.000165 df H 28.595585 30.575553 18.223480 0.000172 0.000027 0.000029 df H 31.846088 29.608837 18.093833 0.000088 -0.000102 0.000165 df H 30.046642 29.140233 20.932804 -0.000072 -0.000050 0.000045 df H 20.062226 21.122741 24.422220 -0.000016 -0.000101 -0.000091 df H 22.756561 22.930404 25.408748 -0.000075 -0.000062 0.000084 df H 23.125248 20.457056 23.113767 0.000065 -0.000001 0.000097 df H 31.519532 21.676398 20.660864 -0.000086 0.000002 -0.000129 df H 32.152200 19.617957 18.055947 0.000001 0.000036 -0.000078 df H 32.953156 18.641049 21.214570 0.000024 0.000074 0.000019 df H 28.004293 6.365997 17.781360 0.000039 -0.000038 0.000030 df H 26.517091 8.595973 19.873322 -0.000052 -0.000042 -0.000011 df H 29.897234 8.252479 19.864755 -0.000034 0.000071 0.000058 df H 28.356951 9.519372 8.704504 -0.000070 -0.000053 0.000015 df H 29.710718 9.762262 5.595473 -0.000013 0.000028 0.000028 df H 26.623126 8.400476 6.024182 0.000032 -0.000100 -0.000110 df H 34.036962 22.233615 8.986509 -0.000128 0.000077 0.000039 df H 31.582874 21.406089 6.784881 0.000020 -0.000047 -0.000007 df H 34.409063 19.524485 6.987141 0.000096 0.000047 0.000066 df H 21.235380 14.756274 3.490681 -0.000016 0.000003 -0.000018 df H 18.557703 16.281142 2.057397 0.000006 0.000034 0.000031 df H 19.377381 13.114975 1.164905 -0.000002 0.000056 -0.000066 df H 18.591970 3.652806 8.158682 0.000062 -0.000029 -0.000199 df H 21.642386 2.238954 8.616978 0.000114 0.000044 -0.000085 df H 20.879376 3.700654 5.652646 0.000174 -0.000022 -0.000065 df H 23.987942 4.566612 18.060469 0.000002 -0.000011 0.000168 df H 21.582735 2.225856 17.556230 -0.000084 0.000006 -0.000043 df H 21.796611 3.823411 20.542041 -0.000222 -0.000133 -0.000010 df H 20.240835 16.345710 24.542040 0.000026 -0.000001 0.000097 df H 20.237168 13.023704 25.212870 -0.000093 -0.000053 -0.000053 df H 18.018368 14.295618 22.982613 -0.000023 0.000048 0.000013 df binding energy -20.8628408Ha -567.70702eV -13091.892kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4031653Ha Electrostatic = -1.7416747Ha Exchange-correlation = 7.3738456Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3977686Ha ===================== Total DFT-D energy = -18979.0452508Ha Total Energy Binding E Time Iter Ef -18979.045251Ha -20.8628408Ha 7.2m 14 Df binding energy extrapolated to T=0K -20.8628408 Ha -567.70702 eV Evaluating last optimization step: Predicted energy change = -0.652E-04 Ha Actual energy change = -0.930E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.340503 9.787489 9.343792 2 S 6.771454 9.620783 11.184098 3 Au 8.953351 11.234253 4.649178 4 S 7.981355 12.374511 2.741277 5 Au 9.535530 12.894734 7.033204 6 Au 11.806968 14.431944 7.814273 7 Au 6.911841 13.649834 6.234652 8 Au 7.706961 8.146488 6.963264 9 Au 5.229527 9.356864 7.657296 10 Au 8.410800 5.496259 6.193943 11 Au 12.306838 11.877673 7.063082 12 Au 13.759319 10.606956 9.048161 13 Au 11.415714 13.569340 5.081518 14 Au 14.707588 10.884535 6.334276 15 Au 7.207981 11.071110 6.983343 16 S 3.592504 7.741886 8.365629 17 S 16.761953 9.886510 5.582219 18 Au 12.743272 8.948053 7.047068 19 Au 10.608416 11.462778 9.392366 20 S 11.199293 12.848982 11.293024 21 Au 11.631442 10.344522 4.679267 22 S 13.153389 10.674754 2.819192 23 Au 12.905959 6.200013 7.766034 24 S 10.819789 15.037600 3.254634 25 S 11.207765 16.615786 8.604818 26 Au 10.452924 7.054900 7.009839 27 S 15.092206 5.603953 8.564928 28 Au 12.394149 7.030084 5.045319 29 S 14.025960 6.851107 3.270102 30 S 15.056204 9.695770 10.870816 31 Au 8.588938 6.394944 8.946355 32 S 7.109854 5.719723 10.730806 33 S 6.531423 4.238480 5.366743 34 S 6.779435 15.927494 5.476372 35 Au 10.935874 8.669799 9.379764 36 S 11.812580 7.402150 11.249671 37 Au 9.521163 8.471562 4.628082 38 S 9.077248 7.027755 2.729249 39 Au 7.530684 12.969266 8.974455 40 Au 6.267870 9.441014 4.959207 41 S 5.342806 8.181798 3.117679 42 S 7.613182 14.544579 10.804027 43 Au 5.361891 6.714576 9.521015 44 Au 5.927730 6.218845 4.259765 45 Au 9.391661 15.581750 9.676323 46 Au 8.811351 15.487981 4.382204 47 Au 15.076744 7.661203 9.700310 48 Au 15.390672 8.357518 4.441515 49 Au 10.309715 5.314459 3.768990 50 S 11.630837 3.580560 4.670682 51 Au 11.011977 3.724272 6.937405 52 Au 11.111483 5.421672 10.188465 53 S 10.461364 3.382606 9.198784 54 Au 13.958134 12.628390 3.854230 55 S 14.814166 14.584803 4.849674 56 Au 14.914339 13.996876 7.125404 57 Au 13.298110 13.264974 10.319607 58 S 15.417466 13.747549 9.412452 59 Au 5.857218 12.106284 3.712828 60 S 3.689005 11.888154 4.607531 61 Au 4.083388 12.270974 6.897450 62 Au 5.409151 11.236572 10.152372 63 S 3.978224 12.836440 9.178989 64 Au 9.995070 9.996257 7.012439 65 C 3.528807 8.355919 3.350574 66 C 7.119917 3.120580 4.033077 67 C 2.560422 8.495155 9.686576 68 C 6.934245 3.909285 10.474969 69 C 2.274709 12.383860 9.693006 70 C 2.731876 13.346716 4.039084 71 C 8.016375 11.089454 1.424938 72 C 7.603561 10.554829 12.532851 73 C 6.148491 15.611454 10.498187 74 C 12.333344 17.083505 9.980148 75 C 11.877392 16.512628 3.538532 76 C 5.536943 16.035086 4.127745 77 C 12.062640 11.321549 1.485865 78 C 16.570128 14.712930 4.328720 79 C 15.859261 15.436433 9.980944 80 C 11.571019 11.611708 12.603150 81 C 16.722250 10.423380 10.610118 82 C 14.913427 4.348780 9.895343 83 C 14.794061 5.205596 3.544512 84 C 17.487399 10.937765 4.261295 85 C 10.229585 7.661808 1.442547 86 C 10.902910 2.003057 4.078121 87 C 11.664627 2.126405 9.785612 88 C 10.550203 7.650106 12.565134 89 H 3.033450 7.596241 2.732746 90 H 3.248055 9.361810 3.016069 91 H 3.251113 8.230240 4.403368 92 H 6.257405 2.819554 3.424803 93 H 7.555501 2.237101 4.516886 94 H 7.872098 3.613633 3.405219 95 H 3.165046 9.118451 10.356314 96 H 2.077604 7.688760 10.252642 97 H 1.794791 9.106328 9.192090 98 H 7.865856 3.440429 10.815119 99 H 6.770553 3.667981 9.418787 100 H 6.088722 3.560952 11.081664 101 H 2.228192 12.441643 10.787779 102 H 2.008185 11.377729 9.359312 103 H 1.591488 13.120815 9.252152 104 H 1.718382 13.253022 4.449324 105 H 2.692652 13.313977 2.943132 106 H 3.187092 14.283492 4.370764 107 H 7.618998 10.134600 1.788105 108 H 9.061080 10.969696 1.113353 109 H 7.415457 11.447859 0.579297 110 H 8.051460 11.482100 12.157584 111 H 8.377003 9.899498 12.951997 112 H 6.858615 10.784938 13.304595 113 H 6.238402 16.503901 11.131029 114 H 5.257999 15.035724 10.777191 115 H 6.081406 15.898224 9.442860 116 H 11.857670 17.888178 10.554776 117 H 13.263772 17.452308 9.530126 118 H 12.542658 16.226287 10.630944 119 H 11.874918 16.806759 4.593951 120 H 11.496779 17.331943 2.915355 121 H 12.898830 16.248984 3.237452 122 H 4.547714 16.066577 4.601136 123 H 5.603049 15.172374 3.453715 124 H 5.708382 16.966771 3.573313 125 H 11.537659 10.461844 1.052360 126 H 12.692767 11.794441 0.722148 127 H 11.344303 12.049162 1.880773 128 H 16.593014 14.786264 3.234114 129 H 17.152738 13.848628 4.658988 130 H 16.977122 15.631233 4.771686 131 H 15.132132 16.179886 9.643450 132 H 16.852224 15.668322 9.574844 133 H 15.899998 15.420347 11.077163 134 H 10.616473 11.177673 12.923682 135 H 12.042253 12.134247 13.445730 136 H 12.237354 10.825408 12.231279 137 H 16.679418 11.470656 10.933258 138 H 17.014212 10.381376 9.554796 139 H 17.438059 9.864418 11.226267 140 H 14.819234 3.368740 9.409491 141 H 14.032240 4.548793 10.516509 142 H 15.820935 4.367024 10.511976 143 H 15.005852 5.037435 4.606225 144 H 15.722235 5.165966 2.960997 145 H 14.088351 4.445340 3.187860 146 H 18.011585 11.765522 4.755456 147 H 16.712937 11.327614 3.590404 148 H 18.208492 10.331912 3.697436 149 H 11.237279 7.808684 1.847189 150 H 9.820314 8.615609 1.088728 151 H 10.254068 6.940146 0.616441 152 H 9.838447 1.932982 4.317389 153 H 11.452657 1.184803 4.559908 154 H 11.048890 1.958302 2.991251 155 H 12.693872 2.416547 9.557189 156 H 11.421092 1.177872 9.290357 157 H 11.534270 2.023262 10.870380 158 H 10.710989 8.649777 12.987088 159 H 10.709048 6.891847 13.342076 160 H 9.534909 7.564915 12.161875 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.597E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.091431 Norm of Displacement of Cartesian Coordinates: 0.153574 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -18979.0452508 -0.0000930 0.000615 0.022581 Step 16 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.930180E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.614764E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.225815E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647540Ha -20.4651295Ha 1.53E-02 7.2m 1 Ef -18978.640149Ha -20.4577390Ha 1.19E-02 7.2m 2 Ef -18978.648428Ha -20.4660175Ha 2.44E-03 7.3m 3 Ef -18978.647781Ha -20.4653708Ha 1.17E-03 7.3m 4 Ef -18978.647695Ha -20.4652851Ha 8.31E-04 7.3m 5 Ef -18978.647655Ha -20.4652452Ha 5.53E-04 7.3m 6 Ef -18978.647653Ha -20.4652428Ha 9.06E-05 7.3m 7 Ef -18978.647673Ha -20.4652627Ha 3.83E-05 7.4m 8 Ef -18978.647677Ha -20.4652667Ha 1.77E-05 7.4m 9 Ef -18978.647678Ha -20.4652680Ha 1.08E-05 7.4m 10 Ef -18978.647679Ha -20.4652692Ha 5.45E-06 7.4m 11 Ef -18978.647680Ha -20.4652703Ha 2.02E-06 7.5m 12 Ef -18978.647681Ha -20.4652708Ha 9.09E-07 7.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16402Ha -4.463eV Energy of Lowest Unoccupied Molecular Orbital: -0.11339Ha -3.085eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.759893 18.493029 17.664152 -0.000663 0.002266 0.000012 df S 12.791293 18.177830 21.135958 -0.000928 -0.002730 -0.001328 df Au 16.919466 21.231012 8.788104 -0.001903 -0.001254 -0.000060 df S 15.084897 23.384905 5.182134 0.001191 0.002830 0.001094 df Au 18.020394 24.365941 13.296615 -0.000124 -0.000131 -0.000219 df Au 22.311648 27.274099 14.765858 -0.000903 -0.001845 0.002513 df Au 13.060819 25.793732 11.785345 0.002004 -0.002533 -0.002278 df Au 14.563596 15.394793 13.160896 0.000026 0.000016 -0.000014 df Au 9.877157 17.680778 14.464578 0.002720 0.000427 0.002397 df Au 15.895727 10.387016 11.705769 0.002134 0.003574 -0.002798 df Au 23.257015 22.443644 13.353749 -0.000499 -0.000372 -0.000959 df Au 26.004927 20.041325 17.104191 0.003281 0.000775 0.001623 df Au 21.574841 25.639677 9.605126 0.002070 0.002249 -0.000725 df Au 27.794522 20.568433 11.975734 -0.003806 -0.000450 -0.002104 df Au 13.620848 20.920311 13.202021 0.000410 0.000115 -0.000517 df S 6.792691 14.619664 15.805903 0.000039 -0.000768 -0.000504 df S 31.669815 18.674284 10.544403 0.000060 -0.000748 0.000335 df Au 24.079669 16.909045 13.319952 0.000005 0.000092 0.000041 df Au 20.043737 21.663632 17.755094 0.002461 -0.000553 -0.000186 df S 21.160113 24.287746 21.341396 -0.002037 0.002239 -0.001117 df Au 21.981034 19.546445 8.843948 0.000000 0.002698 0.000236 df S 24.857809 20.170167 5.328972 0.001635 -0.002831 0.001456 df Au 24.390217 11.714280 14.673510 -0.001857 0.002038 0.002523 df S 20.463276 28.410911 6.145699 -0.000243 0.000007 0.000297 df S 21.175978 31.401683 16.256907 -0.000917 -0.000033 -0.000703 df Au 19.753554 13.333347 13.250602 -0.000268 0.000143 -0.000263 df S 28.522771 10.597146 16.189518 0.000816 0.000586 -0.000635 df Au 23.420933 13.285234 9.533214 0.000944 -0.002435 -0.001740 df S 26.497425 12.937394 6.172716 0.000585 -0.000150 0.000772 df S 28.459441 18.332597 20.551360 0.000359 -0.000180 -0.000366 df Au 16.228246 12.083417 16.909840 -0.001119 -0.003277 0.001973 df S 13.439383 10.800768 20.284771 -0.000386 -0.000452 -0.000481 df S 12.344580 8.013126 10.136691 -0.000997 0.000386 0.000597 df S 12.823728 30.095892 10.340649 0.000588 0.000536 0.000608 df Au 20.668924 16.383796 17.732138 -0.001687 -0.002021 -0.000264 df S 22.328603 13.986849 21.262347 0.002834 0.000676 -0.000962 df Au 17.990032 16.007290 8.747695 0.002186 -0.001297 0.000079 df S 17.151909 13.282705 5.156733 -0.001688 0.000292 0.000262 df Au 14.227389 24.513470 16.962211 -0.002225 0.001933 0.001725 df Au 11.843564 17.840755 9.372140 -0.002794 -0.000114 -0.001477 df S 10.092661 15.469488 5.886858 -0.000519 -0.000334 0.000560 df S 14.376850 27.493488 20.417113 0.000039 0.000208 -0.000234 df Au 10.136431 12.679180 17.992918 0.000515 0.000534 -0.000064 df Au 11.201504 11.757122 8.043867 0.000513 0.000339 0.000047 df Au 17.739916 29.450703 18.281975 0.000179 -0.000313 -0.000136 df Au 16.662767 29.262352 8.270639 0.000163 -0.000553 0.000073 df Au 28.494983 14.482347 18.343563 -0.000477 0.000186 0.000165 df Au 29.078019 15.786583 8.384757 -0.000368 0.000026 -0.000084 df Au 19.482939 10.044786 7.118241 0.000217 -0.000131 -0.000141 df S 21.972646 6.767255 8.826111 0.000084 0.000525 -0.000096 df Au 20.807963 7.032722 13.110786 -0.000003 -0.000590 0.000020 df Au 20.999006 10.246075 19.252475 -0.002593 -0.000093 0.001804 df S 19.770725 6.390066 17.386220 0.000957 0.000466 -0.000749 df Au 26.379474 23.862226 7.286322 -0.002022 0.002533 -0.002624 df S 28.001735 27.558621 9.164322 0.000408 -0.001149 0.001014 df Au 28.195285 26.456515 13.466688 0.000270 0.000175 0.000098 df Au 25.127922 25.067414 19.497850 0.001795 -0.002679 0.002229 df S 29.135547 25.981002 17.789991 -0.001124 0.000839 -0.000916 df Au 11.069073 22.879349 7.018757 -0.000668 -0.003364 -0.001937 df S 6.968853 22.471067 8.703878 0.000665 0.001198 0.000767 df Au 7.705243 23.194569 13.031712 -0.000380 0.000003 0.000131 df Au 10.221129 21.233688 19.181282 0.001305 0.002811 0.002496 df S 7.515109 24.257017 17.344546 -0.000053 -0.001160 -0.001124 df Au 18.887459 18.889536 13.255820 -0.000273 0.000570 0.000180 df C 6.664898 15.792660 6.335136 0.000017 0.000099 -0.000364 df C 13.456682 5.903291 7.611691 -0.000292 -0.000253 -0.000313 df C 4.839741 16.039633 18.304608 -0.000325 -0.000309 0.000411 df C 13.108720 7.378880 19.799383 -0.000203 -0.000094 0.000332 df C 4.296333 23.396423 18.319740 -0.000205 -0.000069 -0.000001 df C 5.165192 25.231706 7.625169 -0.000269 0.000196 0.000177 df C 15.145253 20.954524 2.693505 -0.000072 -0.000215 -0.000284 df C 14.363085 19.943960 23.687057 0.000474 -0.000103 0.000104 df C 11.608897 29.508699 19.829863 -0.000003 0.000313 0.000293 df C 23.299331 32.284164 18.861688 -0.000071 0.000338 0.000377 df C 22.455243 31.202972 6.692184 -0.000071 0.000305 -0.000243 df C 10.472741 30.298831 7.792958 0.000041 0.000395 -0.000460 df C 22.795558 21.397598 2.808451 -0.000235 -0.000009 -0.000438 df C 31.319174 27.796415 8.170191 0.000225 -0.000072 0.000021 df C 29.963480 29.174227 18.870761 0.000097 0.000113 -0.000162 df C 21.866577 21.953872 23.823442 0.000101 -0.000272 0.000133 df C 31.609926 19.700755 20.045675 0.000187 -0.000245 0.000351 df C 28.185811 8.217265 18.697578 0.000017 -0.000299 0.000088 df C 27.952133 9.830474 6.698333 0.000033 0.000158 -0.000074 df C 33.042336 20.662664 8.048629 0.000225 0.000024 -0.000388 df C 19.325075 14.488089 2.721916 0.000204 0.000178 -0.000402 df C 20.594911 3.785974 7.704157 -0.000188 0.000001 0.000066 df C 22.049986 4.019722 18.497782 0.000239 -0.000135 0.000010 df C 19.941434 14.456215 23.749448 -0.000168 0.000335 0.000124 df H 5.728373 14.363334 5.160301 0.000023 -0.000020 0.000079 df H 6.131759 17.697751 5.717392 -0.000003 -0.000100 0.000045 df H 6.143890 15.540650 8.323815 0.000032 0.000094 0.000076 df H 11.828083 5.345171 6.455523 0.000037 0.000043 0.000009 df H 14.270758 4.228521 8.524328 0.000122 0.000107 0.000023 df H 14.886609 6.833692 6.434454 0.000132 -0.000027 0.000117 df H 5.980048 17.228070 19.562357 0.000014 0.000212 -0.000146 df H 3.936790 14.514376 19.379811 0.000041 0.000058 -0.000055 df H 3.386300 17.185884 17.369449 0.000118 0.000121 -0.000041 df H 14.869082 6.493165 20.442653 0.000054 0.000079 -0.000130 df H 12.802919 6.924578 17.802559 0.000141 -0.000032 -0.000058 df H 11.509748 6.719907 20.943622 0.000036 0.000006 -0.000026 df H 4.206126 23.523124 20.387642 0.000089 -0.000009 0.000050 df H 3.804519 21.486737 17.705750 0.000025 0.000118 0.000062 df H 3.000524 24.776777 17.474044 0.000047 0.000182 0.000192 df H 3.251739 25.063827 8.406282 -0.000016 -0.000143 -0.000169 df H 5.085312 25.161926 5.554496 0.000030 -0.000090 -0.000027 df H 6.035272 27.000578 8.242168 0.000027 -0.000139 -0.000145 df H 14.400571 19.149604 3.385001 0.000009 -0.000029 0.000011 df H 17.118055 20.732108 2.098622 0.000073 -0.000050 0.000123 df H 14.003355 21.630412 1.099652 0.000093 0.000001 -0.000005 df H 15.204289 21.699126 22.978989 -0.000091 0.000083 0.000012 df H 15.826578 18.706658 24.476915 -0.000067 -0.000059 0.000086 df H 12.953917 20.374182 25.145479 0.000001 0.000136 -0.000068 df H 11.777150 31.199365 21.019460 -0.000061 -0.000041 0.000021 df H 9.926385 28.420857 20.358869 0.000017 -0.000086 -0.000166 df H 11.481826 30.041610 17.833167 -0.000054 -0.000142 -0.000069 df H 22.397066 33.801090 19.949495 0.000024 -0.000006 -0.000065 df H 25.057346 32.984344 18.013413 0.000049 -0.000141 -0.000016 df H 23.696578 30.660664 20.086161 0.000104 -0.000097 -0.000104 df H 22.446393 31.752088 8.688478 0.000078 -0.000070 0.000016 df H 21.733743 32.752052 5.517316 0.000050 -0.000046 0.000022 df H 24.387603 30.709609 6.126137 0.000050 -0.000081 0.000147 df H 8.605321 30.366756 8.691460 0.000006 -0.000197 0.000013 df H 10.589118 28.661820 6.527090 -0.000118 -0.000123 0.000141 df H 10.800853 32.054576 6.738757 -0.000029 -0.000001 0.000109 df H 21.797957 19.775082 1.992385 -0.000003 -0.000018 0.000087 df H 23.988579 22.287213 1.364817 -0.000002 0.000068 0.000116 df H 21.443793 22.776562 3.557164 -0.000128 0.000027 0.000029 df H 31.353391 27.944021 6.102025 -0.000106 0.000043 -0.000027 df H 32.415801 26.155931 8.781970 -0.000014 0.000069 -0.000040 df H 32.096370 29.526133 9.011333 -0.000071 0.000194 -0.000189 df H 28.577712 30.572905 18.245029 0.000087 -0.000008 0.000088 df H 31.834132 29.623283 18.096007 0.000095 -0.000161 0.000219 df H 30.049991 29.135433 20.941874 -0.000063 -0.000079 0.000044 df H 20.061716 21.145156 24.441323 -0.000017 -0.000075 -0.000089 df H 22.770401 22.944609 25.405823 -0.000096 -0.000015 0.000060 df H 23.113899 20.459889 23.116933 0.000009 0.000013 0.000038 df H 31.535497 21.679539 20.658455 -0.000111 0.000041 -0.000167 df H 32.151424 19.624165 18.048530 -0.000054 0.000154 -0.000081 df H 32.964917 18.639813 21.202772 -0.000010 0.000076 -0.000004 df H 28.003122 6.368667 17.773964 0.000047 -0.000001 0.000014 df H 26.523803 8.595686 19.875563 -0.000009 0.000013 0.000002 df H 29.903140 8.246721 19.859397 -0.000043 0.000107 0.000066 df H 28.363413 9.523169 8.704045 -0.000063 -0.000015 0.000018 df H 29.700082 9.751196 5.586465 -0.000028 0.000025 0.000015 df H 26.615704 8.390109 6.038182 0.000038 -0.000089 -0.000108 df H 34.043987 22.218152 8.985152 -0.000187 0.000106 0.000062 df H 31.576816 21.413437 6.791225 0.000001 0.000023 0.000069 df H 34.394603 19.514871 6.973567 0.000088 0.000048 0.000127 df H 21.227172 14.776175 3.488050 -0.000040 0.000043 0.000043 df H 18.541300 16.285353 2.052213 -0.000025 -0.000018 0.000079 df H 19.376857 13.122019 1.163165 -0.000048 0.000060 -0.000031 df H 18.585372 3.652279 8.164115 0.000093 0.000002 -0.000157 df H 21.638766 2.239743 8.609062 0.000168 0.000040 -0.000115 df H 20.864965 3.704696 5.649390 0.000203 -0.000038 -0.000072 df H 23.992150 4.566847 18.053589 -0.000078 0.000033 0.000167 df H 21.583711 2.222771 17.573563 -0.000128 -0.000008 -0.000001 df H 21.812209 3.836547 20.549747 -0.000275 -0.000126 -0.000018 df H 20.241900 16.347612 24.542179 0.000080 -0.000034 0.000093 df H 20.246563 13.026498 25.219796 -0.000084 -0.000081 -0.000078 df H 18.023491 14.287089 22.987672 -0.000002 -0.000056 -0.000001 df binding energy -20.8629320Ha -567.70951eV -13091.949kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3832221Ha Electrostatic = -1.7574158Ha Exchange-correlation = 7.3694448Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3976612Ha ===================== Total DFT-D energy = -18979.0453421Ha Total Energy Binding E Time Iter Ef -18979.045342Ha -20.8629320Ha 7.6m 14 Df binding energy extrapolated to T=0K -20.8629320 Ha -567.70951 eV Evaluating last optimization step: Predicted energy change = -0.597E-04 Ha Actual energy change = -0.912E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.339776 9.786089 9.347467 2 S 6.768861 9.619293 11.184667 3 Au 8.953396 11.234968 4.650465 4 S 7.982584 12.374759 2.742267 5 Au 9.535982 12.893901 7.036266 6 Au 11.806816 14.432832 7.813756 7 Au 6.911488 13.649455 6.236536 8 Au 7.706723 8.146574 6.964446 9 Au 5.226766 9.356265 7.654325 10 Au 8.411657 5.496572 6.194426 11 Au 12.307082 11.876665 7.066499 12 Au 13.761215 10.605412 9.051148 13 Au 11.416914 13.567933 5.082814 14 Au 14.708228 10.884346 6.337285 15 Au 7.207843 11.070552 6.986209 16 S 3.594537 7.736393 8.364124 17 S 16.758944 9.882005 5.579858 18 Au 12.742412 8.947881 7.048615 19 Au 10.606689 11.463900 9.395591 20 S 11.197449 12.852522 11.293380 21 Au 11.631862 10.343533 4.680016 22 S 13.154186 10.673593 2.819971 23 Au 12.906747 6.198930 7.764887 24 S 10.828699 15.034406 3.252164 25 S 11.205845 16.617055 8.602785 26 Au 10.453131 7.055703 7.011917 27 S 15.093600 5.607768 8.567124 28 Au 12.393824 7.030243 5.044760 29 S 14.021833 6.846174 3.266461 30 S 15.060088 9.701193 10.875312 31 Au 8.587618 6.394269 8.948302 32 S 7.111815 5.715520 10.734239 33 S 6.532470 4.240364 5.364106 34 S 6.786025 15.926060 5.472036 35 Au 10.937524 8.669931 9.383443 36 S 11.815788 7.401522 11.251549 37 Au 9.519915 8.470693 4.629081 38 S 9.076399 7.028905 2.728826 39 Au 7.528810 12.971969 8.976016 40 Au 6.267344 9.440921 4.959523 41 S 5.340806 8.186100 3.115191 42 S 7.607901 14.548927 10.804271 43 Au 5.363968 6.709533 9.521442 44 Au 5.927581 6.221601 4.256631 45 Au 9.387559 15.584641 9.674404 46 Au 8.817556 15.484970 4.376634 47 Au 15.078896 7.663728 9.706996 48 Au 15.387425 8.353900 4.437022 49 Au 10.309928 5.315472 3.766811 50 S 11.627424 3.581077 4.670577 51 Au 11.011100 3.721556 6.937929 52 Au 11.112195 5.421989 10.187971 53 S 10.462217 3.381477 9.200391 54 Au 13.959416 12.627346 3.855756 55 S 14.817880 14.583394 4.849551 56 Au 14.920302 14.000185 7.126265 57 Au 13.297124 13.265104 10.317818 58 S 15.417867 13.748554 9.414058 59 Au 5.857501 12.107230 3.714166 60 S 3.687758 11.891177 4.605894 61 Au 4.077439 12.274037 6.896085 62 Au 5.408788 11.236384 10.150297 63 S 3.976825 12.836261 9.178338 64 Au 9.994813 9.995912 7.014678 65 C 3.526912 8.357116 3.352410 66 C 7.120970 3.123887 4.027933 67 C 2.561081 8.487809 9.686381 68 C 6.936836 3.904735 10.477383 69 C 2.273522 12.380854 9.694389 70 C 2.733302 13.352044 4.035066 71 C 8.014523 11.088657 1.425341 72 C 7.600617 10.553889 12.534651 73 C 6.143164 15.615331 10.493511 74 C 12.329475 17.084044 9.981175 75 C 11.882803 16.511902 3.541351 76 C 5.541936 16.033451 4.123856 77 C 12.062890 11.323121 1.486168 78 C 16.573393 14.709229 4.323479 79 C 15.855991 15.438336 9.985977 80 C 11.571294 11.617489 12.606822 81 C 16.727253 10.425191 10.607714 82 C 14.915289 4.348389 9.894332 83 C 14.791632 5.202063 3.544605 84 C 17.485251 10.934211 4.259151 85 C 10.226389 7.666766 1.440376 86 C 10.898358 2.003451 4.076864 87 C 11.668350 2.127145 9.788605 88 C 10.552552 7.649900 12.567667 89 H 3.031325 7.600749 2.730714 90 H 3.244787 9.365247 3.025514 91 H 3.251207 8.223758 4.404773 92 H 6.259152 2.828543 3.416115 93 H 7.551760 2.237637 4.510880 94 H 7.877654 3.616234 3.404966 95 H 3.164505 9.116702 10.351953 96 H 2.083259 7.680677 10.255354 97 H 1.791953 9.094378 9.191517 98 H 7.868379 3.436035 10.817786 99 H 6.775013 3.664329 9.420709 100 H 6.090696 3.556021 11.082888 101 H 2.225786 12.447901 10.788676 102 H 2.013265 11.370291 9.369479 103 H 1.587809 13.111306 9.246866 104 H 1.720746 13.263206 4.448413 105 H 2.691031 13.315118 2.939313 106 H 3.193729 14.288091 4.361567 107 H 7.620454 10.133534 1.791265 108 H 9.058484 10.970959 1.110543 109 H 7.410256 11.446321 0.581911 110 H 8.045763 11.482683 12.159957 111 H 8.375064 9.899137 12.952626 112 H 6.854918 10.781553 13.306414 113 H 6.232200 16.509993 11.123019 114 H 5.252816 15.039670 10.773450 115 H 6.075920 15.897335 9.436905 116 H 11.852017 17.886767 10.556818 117 H 13.259776 17.454563 9.532288 118 H 12.539689 16.224925 10.629139 119 H 11.878120 16.802481 4.597745 120 H 11.501002 17.331640 2.919638 121 H 12.905364 16.250825 3.241812 122 H 4.553740 16.069395 4.599322 123 H 5.603520 15.167182 3.453987 124 H 5.715565 16.962551 3.565996 125 H 11.534982 10.464523 1.054325 126 H 12.694209 11.793885 0.722230 127 H 11.347566 12.052838 1.882370 128 H 16.591500 14.787339 3.229053 129 H 17.153703 13.841123 4.647218 130 H 16.984668 15.624557 4.768592 131 H 15.122674 16.178484 9.654853 132 H 16.845897 15.675966 9.575995 133 H 15.901770 15.417807 11.081963 134 H 10.616203 11.189535 12.933791 135 H 12.049577 12.141764 13.444183 136 H 12.231349 10.826907 12.232954 137 H 16.687866 11.472318 10.931984 138 H 17.013801 10.384661 9.550871 139 H 17.444283 9.863764 11.220024 140 H 14.818614 3.370153 9.405576 141 H 14.035792 4.548641 10.517695 142 H 15.824060 4.363977 10.509141 143 H 15.009272 5.039444 4.605982 144 H 15.716606 5.160111 2.956230 145 H 14.084424 4.439854 3.195268 146 H 18.015302 11.757340 4.754737 147 H 16.709731 11.331503 3.593761 148 H 18.200840 10.326825 3.690253 149 H 11.232936 7.819215 1.845797 150 H 9.811634 8.617838 1.085985 151 H 10.253791 6.943874 0.615521 152 H 9.834955 1.932703 4.320263 153 H 11.450742 1.185221 4.555720 154 H 11.041264 1.960441 2.989528 155 H 12.696099 2.416671 9.553548 156 H 11.421608 1.176240 9.299529 157 H 11.542524 2.030213 10.874458 158 H 10.711552 8.650784 12.987162 159 H 10.714020 6.893326 13.345742 160 H 9.537621 7.560402 12.164552 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.638E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.112034 Norm of Displacement of Cartesian Coordinates: 0.169493 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -18979.0453421 -0.0000912 0.000839 0.025762 Step 17 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.912370E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.838503E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.257621E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647594Ha -20.4651839Ha 1.52E-02 7.6m 1 Ef -18978.640327Ha -20.4579166Ha 1.19E-02 7.7m 2 Ef -18978.648622Ha -20.4662123Ha 2.45E-03 7.7m 3 Ef -18978.647957Ha -20.4655473Ha 1.17E-03 7.7m 4 Ef -18978.647872Ha -20.4654620Ha 8.36E-04 7.7m 5 Ef -18978.647831Ha -20.4654205Ha 5.50E-04 7.7m 6 Ef -18978.647829Ha -20.4654187Ha 9.04E-05 7.8m 7 Ef -18978.647848Ha -20.4654383Ha 3.83E-05 7.8m 8 Ef -18978.647852Ha -20.4654423Ha 1.78E-05 7.8m 9 Ef -18978.647854Ha -20.4654436Ha 1.08E-05 7.8m 10 Ef -18978.647855Ha -20.4654447Ha 5.90E-06 7.8m 11 Ef -18978.647856Ha -20.4654459Ha 2.09E-06 7.9m 12 Ef -18978.647856Ha -20.4654464Ha 9.22E-07 7.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16404Ha -4.464eV Energy of Lowest Unoccupied Molecular Orbital: -0.11346Ha -3.087eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.759442 18.490736 17.672515 -0.000882 0.002307 0.000280 df S 12.787631 18.176075 21.137884 -0.000909 -0.002926 -0.001470 df Au 16.919883 21.231469 8.790217 -0.001971 -0.001149 -0.000243 df S 15.087612 23.383409 5.183440 0.001351 0.002955 0.001197 df Au 18.021651 24.364591 13.303189 -0.000075 -0.000113 -0.000088 df Au 22.311448 27.276757 14.764554 -0.000905 -0.001848 0.002471 df Au 13.059215 25.792412 11.790811 0.001903 -0.002611 -0.002134 df Au 14.563164 15.395411 13.163380 0.000024 -0.000026 -0.000052 df Au 9.871219 17.680150 14.458178 0.002681 0.000508 0.002267 df Au 15.898835 10.388301 11.708082 0.002144 0.003577 -0.002748 df Au 23.257613 22.442299 13.361422 -0.000424 -0.000376 -0.000916 df Au 26.009371 20.039160 17.110178 0.003346 0.000777 0.001741 df Au 21.577899 25.637644 9.608028 0.002136 0.002352 -0.000825 df Au 27.795936 20.569673 11.982692 -0.003805 -0.000338 -0.002022 df Au 13.620805 20.919085 13.208791 0.000408 0.000112 -0.000471 df S 6.796515 14.609523 15.801986 -0.000031 -0.000779 -0.000744 df S 31.663323 18.667362 10.540082 0.000128 -0.000707 0.000563 df Au 24.078402 16.908775 13.323245 -0.000043 0.000036 0.000036 df Au 20.040910 21.665163 17.762639 0.002525 -0.000339 -0.000049 df S 21.157952 24.294132 21.342236 -0.002253 0.002294 -0.001254 df Au 21.981618 19.545114 8.844806 0.000078 0.002662 0.000095 df S 24.857730 20.168984 5.329212 0.001832 -0.002991 0.001639 df Au 24.392492 11.711571 14.669985 -0.001930 0.001967 0.002393 df S 20.481354 28.405753 6.140769 -0.000083 -0.000284 0.000097 df S 21.172696 31.405659 16.251810 -0.000822 0.000094 -0.001006 df Au 19.755037 13.335547 13.255311 -0.000234 0.000120 -0.000265 df S 28.525463 10.604014 16.192051 0.000863 0.000432 -0.000781 df Au 23.420944 13.284889 9.532530 0.000954 -0.002538 -0.001838 df S 26.490026 12.926597 6.165587 0.000344 -0.000315 0.000545 df S 28.468450 18.342973 20.559372 0.000148 0.000189 -0.000118 df Au 16.226417 12.081679 16.913032 -0.001157 -0.003302 0.002037 df S 13.443003 10.791025 20.290247 -0.000140 -0.000441 -0.000263 df S 12.348904 8.016660 10.133942 -0.000929 0.000222 0.000949 df S 12.836319 30.091765 10.332995 0.000556 0.000626 0.000799 df Au 20.671507 16.384254 17.740601 -0.001587 -0.002188 -0.000061 df S 22.332923 13.986059 21.267164 0.003049 0.000771 -0.001017 df Au 17.989254 16.005781 8.749322 0.002141 -0.001424 -0.000023 df S 17.153010 13.284486 5.155945 -0.001694 0.000209 0.000418 df Au 14.222935 24.519462 16.964885 -0.002279 0.001962 0.001727 df Au 11.841766 17.841793 9.373384 -0.002883 -0.000104 -0.001475 df S 10.088538 15.477693 5.882717 -0.000526 0.000018 0.000203 df S 14.365230 27.504249 20.416253 -0.000079 -0.000025 0.000022 df Au 10.140201 12.668912 17.992467 0.000442 0.000416 -0.000071 df Au 11.202316 11.762170 8.039359 0.000391 0.000289 0.000023 df Au 17.731660 29.458170 18.277368 0.000148 -0.000220 -0.000132 df Au 16.674563 29.256252 8.259811 0.000182 -0.000445 0.000012 df Au 28.500110 14.487459 18.353620 -0.000341 0.000181 0.000212 df Au 29.071999 15.780548 8.375597 -0.000260 -0.000044 -0.000120 df Au 19.483631 10.046408 7.116348 0.000345 -0.000176 -0.000103 df S 21.966742 6.767537 8.826781 -0.000049 0.000750 0.000097 df Au 20.805835 7.037236 13.111046 0.000039 -0.000461 -0.000082 df Au 21.000572 10.246969 19.251830 -0.002659 -0.000131 0.001697 df S 19.773044 6.389351 17.387095 0.000864 0.000461 -0.000836 df Au 26.381818 23.859250 7.289701 -0.002068 0.002604 -0.002569 df S 28.009483 27.553515 9.167099 0.000379 -0.001256 0.001180 df Au 28.201221 26.455578 13.469144 0.000226 0.000206 0.000134 df Au 25.127218 25.066952 19.493838 0.001878 -0.002719 0.002110 df S 29.137936 25.982133 17.792099 -0.001166 0.000728 -0.001089 df Au 11.070447 22.881300 7.021811 -0.000710 -0.003443 -0.001829 df S 6.967014 22.479291 8.701486 0.000768 0.001075 0.000974 df Au 7.701711 23.197702 13.028450 -0.000410 0.000009 0.000076 df Au 10.220407 21.232622 19.176911 0.001336 0.002889 0.002376 df S 7.511552 24.254611 17.341341 0.000085 -0.001175 -0.001280 df Au 18.887305 18.888897 13.260622 -0.000265 0.000544 0.000171 df C 6.661186 15.792714 6.344001 0.000001 -0.000015 -0.000206 df C 13.459465 5.910048 7.603642 -0.000247 -0.000377 -0.000535 df C 4.841073 16.023322 18.304067 -0.000387 -0.000311 0.000643 df C 13.109574 7.369687 19.797166 -0.000234 -0.000188 0.000295 df C 4.291953 23.389851 18.315036 -0.000606 -0.000029 -0.000012 df C 5.166892 25.244369 7.623031 -0.000486 0.000406 0.000105 df C 15.140857 20.949597 2.695904 -0.000138 -0.000425 -0.000491 df C 14.359404 19.944350 23.689579 0.000652 0.000054 0.000283 df C 11.599347 29.520443 19.817395 0.000019 0.000554 0.000220 df C 23.291566 32.286587 18.862494 0.000021 0.000376 0.000614 df C 22.464573 31.202897 6.701181 -0.000037 0.000534 -0.000175 df C 10.482278 30.294327 7.786907 -0.000027 0.000428 -0.000680 df C 22.792953 21.403581 2.810903 -0.000505 0.000184 -0.000728 df C 31.326411 27.788939 8.167582 0.000508 0.000012 -0.000074 df C 29.957662 29.178822 18.873722 0.000237 0.000397 -0.000085 df C 21.869094 21.964643 23.829788 0.000162 -0.000526 0.000393 df C 31.621913 19.701294 20.038237 0.000358 -0.000332 0.000169 df C 28.189093 8.217543 18.694509 -0.000051 -0.000479 0.000147 df C 27.948378 9.823356 6.704689 0.000027 0.000113 -0.000072 df C 33.036643 20.657204 8.044806 0.000326 0.000061 -0.000579 df C 19.324185 14.492731 2.719010 0.000333 0.000300 -0.000669 df C 20.586176 3.785633 7.705612 -0.000289 -0.000242 -0.000141 df C 22.057845 4.021121 18.496062 0.000466 -0.000367 0.000096 df C 19.941623 14.456317 23.752498 -0.000402 0.000443 0.000307 df H 5.723556 14.370727 5.161019 0.000019 -0.000038 0.000088 df H 6.124045 17.702508 5.742936 0.000023 0.000003 0.000034 df H 6.145858 15.523414 8.331764 0.000009 0.000027 0.000022 df H 11.830875 5.363552 6.442087 0.000040 0.000094 0.000019 df H 14.263491 4.228714 8.513059 0.000110 0.000104 0.000033 df H 14.896457 6.838795 6.433801 0.000166 -0.000043 0.000152 df H 5.978291 17.220423 19.556234 0.000001 0.000264 -0.000201 df H 3.948665 14.494849 19.383359 0.000054 0.000047 -0.000082 df H 3.379176 17.160122 17.370288 0.000091 0.000130 -0.000037 df H 14.867869 6.479830 20.440306 0.000026 0.000047 -0.000142 df H 12.805527 6.920858 17.798946 0.000152 -0.000011 -0.000052 df H 11.508226 6.710860 20.938144 0.000024 0.000030 -0.000026 df H 4.194588 23.538785 20.381313 0.000081 -0.000005 0.000068 df H 3.813334 21.470783 17.720271 0.000170 0.000090 0.000140 df H 2.993542 24.755551 17.450279 0.000118 0.000172 0.000176 df H 3.257238 25.084772 8.415001 0.000027 -0.000165 -0.000159 df H 5.076531 25.167788 5.552964 0.000012 -0.000091 -0.000028 df H 6.046975 27.011829 8.230220 0.000080 -0.000109 -0.000169 df H 14.403976 19.144440 3.394841 0.000020 -0.000004 0.000060 df H 17.111298 20.731328 2.091988 0.000072 -0.000044 0.000129 df H 13.990199 21.621993 1.107093 0.000114 0.000046 0.000014 df H 15.195172 21.702018 22.981490 -0.000133 0.000078 -0.000010 df H 15.826677 18.708912 24.474985 -0.000105 -0.000076 0.000057 df H 12.950697 20.368814 25.150134 -0.000008 0.000111 -0.000074 df H 11.768723 31.215588 20.999940 -0.000045 -0.000091 0.000003 df H 9.915403 28.436028 20.349508 -0.000020 -0.000131 -0.000182 df H 11.473234 30.044837 17.818457 -0.000125 -0.000156 -0.000048 df H 22.385008 33.799434 19.952187 0.000000 -0.000016 -0.000094 df H 25.049197 32.991582 18.017395 0.000040 -0.000157 -0.000012 df H 23.689979 30.660349 20.082783 0.000125 -0.000102 -0.000153 df H 22.450190 31.743918 8.699661 0.000080 -0.000105 0.000031 df H 21.739466 32.753336 5.530459 0.000015 -0.000074 0.000021 df H 24.399413 30.717258 6.137072 0.000063 -0.000083 0.000168 df H 8.616647 30.373430 8.688659 -0.000007 -0.000210 0.000028 df H 10.590059 28.651293 6.528177 -0.000150 -0.000142 0.000181 df H 10.815924 32.044524 6.725329 -0.000029 -0.000009 0.000154 df H 21.787544 19.784493 1.997972 0.000014 -0.000004 0.000093 df H 23.986527 22.288777 1.365134 -0.000007 0.000046 0.000115 df H 21.448866 22.786988 3.564199 -0.000049 -0.000027 0.000066 df H 31.354489 27.950591 6.100263 -0.000138 0.000004 -0.000036 df H 32.417445 26.139779 8.764726 -0.000107 0.000065 -0.000068 df H 32.110598 29.510266 9.018929 -0.000121 0.000197 -0.000156 df H 28.556548 30.567650 18.260838 -0.000022 -0.000074 0.000101 df H 31.819276 29.640506 18.084987 0.000115 -0.000225 0.000224 df H 30.059461 29.134804 20.944074 -0.000039 -0.000106 0.000028 df H 20.063354 21.169719 24.462750 -0.000001 -0.000032 -0.000067 df H 22.790063 22.957549 25.400509 -0.000074 0.000041 0.000004 df H 23.101621 20.460974 23.117806 -0.000022 0.000035 -0.000046 df H 31.558602 21.679310 20.655175 -0.000076 0.000068 -0.000134 df H 32.152159 19.626458 18.038172 -0.000081 0.000206 -0.000037 df H 32.977947 18.632416 21.186666 -0.000049 0.000057 -0.000005 df H 27.999135 6.372482 17.765746 0.000069 0.000041 -0.000009 df H 26.531436 8.597784 19.877770 0.000033 0.000064 0.000001 df H 29.909857 8.239802 19.851333 -0.000043 0.000118 0.000061 df H 28.371663 9.530986 8.710096 -0.000028 0.000028 0.000016 df H 29.690021 9.736939 5.583429 -0.000016 0.000023 0.000015 df H 26.608417 8.378584 6.062301 0.000044 -0.000033 -0.000042 df H 34.053535 22.201989 8.982508 -0.000199 0.000118 0.000064 df H 31.568927 21.423921 6.799291 -0.000018 0.000063 0.000103 df H 34.375331 19.505372 6.957585 0.000076 0.000044 0.000172 df H 21.223929 14.790700 3.487262 -0.000050 0.000065 0.000091 df H 18.532501 16.284528 2.044348 -0.000039 -0.000056 0.000099 df H 19.382156 13.121924 1.164728 -0.000088 0.000043 0.000025 df H 18.578959 3.651721 8.175097 0.000127 0.000042 -0.000088 df H 21.634630 2.239744 8.605818 0.000186 0.000039 -0.000108 df H 20.848809 3.707116 5.649889 0.000219 -0.000002 -0.000064 df H 23.996470 4.566033 18.035369 -0.000185 0.000078 0.000142 df H 21.583175 2.220623 17.583140 -0.000149 -0.000005 0.000019 df H 21.833402 3.849016 20.550432 -0.000290 -0.000077 -0.000019 df H 20.236302 16.351385 24.538103 0.000120 -0.000060 0.000059 df H 20.251069 13.032288 25.227484 -0.000069 -0.000080 -0.000088 df H 18.025226 14.277878 22.989134 0.000016 -0.000107 -0.000030 df binding energy -20.8630302Ha -567.71218eV -13092.011kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3701494Ha Electrostatic = -1.7672132Ha Exchange-correlation = 7.3659939Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3975838Ha ===================== Total DFT-D energy = -18979.0454402Ha Total Energy Binding E Time Iter Ef -18979.045440Ha -20.8630302Ha 8.0m 14 Df binding energy extrapolated to T=0K -20.8630302 Ha -567.71218 eV Evaluating last optimization step: Predicted energy change = -0.638E-04 Ha Actual energy change = -0.982E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.339538 9.784876 9.351892 2 S 6.766923 9.618364 11.185687 3 Au 8.953617 11.235209 4.651583 4 S 7.984020 12.373967 2.742958 5 Au 9.536647 12.893186 7.039744 6 Au 11.806710 14.434238 7.813065 7 Au 6.910639 13.648757 6.239429 8 Au 7.706495 8.146900 6.965761 9 Au 5.223624 9.355932 7.650938 10 Au 8.413301 5.497252 6.195650 11 Au 12.307399 11.875953 7.070560 12 Au 13.763566 10.604267 9.054316 13 Au 11.418532 13.566857 5.084349 14 Au 14.708976 10.885002 6.340968 15 Au 7.207819 11.069903 6.989791 16 S 3.596561 7.731027 8.362051 17 S 16.755509 9.878342 5.577571 18 Au 12.741741 8.947738 7.050357 19 Au 10.605193 11.464710 9.399584 20 S 11.196306 12.855901 11.293825 21 Au 11.632171 10.342829 4.680470 22 S 13.154144 10.672967 2.820097 23 Au 12.907951 6.197497 7.763022 24 S 10.838266 15.031677 3.249555 25 S 11.204108 16.619159 8.600088 26 Au 10.453916 7.056868 7.014409 27 S 15.095025 5.611403 8.568464 28 Au 12.393830 7.030061 5.044398 29 S 14.017918 6.840461 3.262688 30 S 15.064855 9.706683 10.879551 31 Au 8.586650 6.393349 8.949991 32 S 7.113731 5.710365 10.737136 33 S 6.534759 4.242234 5.362651 34 S 6.792687 15.923876 5.467986 35 Au 10.938890 8.670174 9.387922 36 S 11.818074 7.401104 11.254099 37 Au 9.519503 8.469895 4.629942 38 S 9.076982 7.029847 2.728409 39 Au 7.526453 12.975140 8.977431 40 Au 6.266392 9.441470 4.960181 41 S 5.338624 8.190442 3.113000 42 S 7.601752 14.554622 10.803816 43 Au 5.365963 6.704100 9.521203 44 Au 5.928010 6.224273 4.254246 45 Au 9.383190 15.588592 9.671966 46 Au 8.823799 15.481742 4.370904 47 Au 15.081609 7.666433 9.712317 48 Au 15.384239 8.350706 4.432175 49 Au 10.310293 5.316330 3.765809 50 S 11.624299 3.581226 4.670932 51 Au 11.009973 3.723945 6.938067 52 Au 11.113024 5.422462 10.187630 53 S 10.463444 3.381099 9.200854 54 Au 13.960657 12.625771 3.857544 55 S 14.821980 14.580692 4.851020 56 Au 14.923443 13.999689 7.127564 57 Au 13.296751 13.264860 10.315695 58 S 15.419132 13.749153 9.415173 59 Au 5.858228 12.108262 3.715782 60 S 3.686785 11.895529 4.604628 61 Au 4.075570 12.275695 6.894359 62 Au 5.408407 11.235820 10.147984 63 S 3.974942 12.834987 9.176642 64 Au 9.994731 9.995574 7.017219 65 C 3.524948 8.357144 3.357101 66 C 7.122442 3.127463 4.023674 67 C 2.561786 8.479177 9.686095 68 C 6.937288 3.899870 10.476209 69 C 2.271204 12.377376 9.691900 70 C 2.734201 13.358745 4.033934 71 C 8.012196 11.086049 1.426611 72 C 7.598670 10.554096 12.535985 73 C 6.138110 15.621546 10.486914 74 C 12.325366 17.085326 9.981602 75 C 11.887740 16.511862 3.546112 76 C 5.546983 16.031068 4.120654 77 C 12.061511 11.326287 1.487466 78 C 16.577223 14.705273 4.322098 79 C 15.852912 15.440768 9.987543 80 C 11.572626 11.623189 12.610181 81 C 16.733596 10.425476 10.603778 82 C 14.917025 4.348537 9.892708 83 C 14.789645 5.198296 3.547969 84 C 17.482238 10.931321 4.257128 85 C 10.225918 7.669223 1.438838 86 C 10.893735 2.003271 4.077634 87 C 11.672509 2.127886 9.787695 88 C 10.552653 7.649954 12.569280 89 H 3.028776 7.604661 2.731094 90 H 3.240705 9.367764 3.039031 91 H 3.252248 8.214637 4.408980 92 H 6.260629 2.838269 3.409006 93 H 7.547914 2.237739 4.504917 94 H 7.882866 3.618935 3.404621 95 H 3.163575 9.112655 10.348713 96 H 2.089544 7.670344 10.257232 97 H 1.788183 9.080746 9.191960 98 H 7.867737 3.428979 10.816544 99 H 6.776393 3.662360 9.418796 100 H 6.089891 3.551234 11.079988 101 H 2.219680 12.456189 10.785326 102 H 2.017930 11.361849 9.377164 103 H 1.584114 13.100074 9.234290 104 H 1.723656 13.274290 4.453027 105 H 2.686384 13.318220 2.938502 106 H 3.199921 14.294045 4.355245 107 H 7.622256 10.130801 1.796473 108 H 9.054909 10.970546 1.107032 109 H 7.403295 11.441866 0.585848 110 H 8.040939 11.484213 12.161281 111 H 8.375117 9.900330 12.951605 112 H 6.853214 10.778712 13.308878 113 H 6.227740 16.518578 11.112689 114 H 5.247005 15.047698 10.768496 115 H 6.071374 15.899043 9.429121 116 H 11.845636 17.885890 10.558242 117 H 13.255464 17.458393 9.534395 118 H 12.536197 16.224758 10.627351 119 H 11.880129 16.798158 4.603662 120 H 11.504030 17.332319 2.926593 121 H 12.911613 16.254873 3.247599 122 H 4.559733 16.072927 4.597841 123 H 5.604018 15.161611 3.454562 124 H 5.723541 16.957232 3.558891 125 H 11.529472 10.469503 1.057281 126 H 12.693124 11.794713 0.722398 127 H 11.350251 12.058355 1.886093 128 H 16.592081 14.790816 3.228120 129 H 17.154573 13.832575 4.638093 130 H 16.992197 15.616160 4.772612 131 H 15.111475 16.175704 9.663219 132 H 16.838036 15.685080 9.570163 133 H 15.906782 15.417474 11.083126 134 H 10.617070 11.202533 12.945130 135 H 12.059982 12.148612 13.441371 136 H 12.224851 10.827481 12.233416 137 H 16.700093 11.472197 10.930248 138 H 17.014190 10.385874 9.545389 139 H 17.451178 9.859850 11.211501 140 H 14.816504 3.372172 9.401228 141 H 14.039832 4.549751 10.518863 142 H 15.827615 4.360316 10.504873 143 H 15.013638 5.043581 4.609184 144 H 15.711283 5.152566 2.954624 145 H 14.080568 4.433755 3.208032 146 H 18.020355 11.748787 4.753338 147 H 16.705557 11.337051 3.598030 148 H 18.190642 10.321799 3.681796 149 H 11.231220 7.826901 1.845380 150 H 9.806977 8.617401 1.081822 151 H 10.256595 6.943823 0.616347 152 H 9.831562 1.932407 4.326075 153 H 11.448553 1.185222 4.554003 154 H 11.032715 1.961722 2.989793 155 H 12.698385 2.416240 9.543907 156 H 11.421324 1.175103 9.304597 157 H 11.553739 2.036811 10.874820 158 H 10.708590 8.652780 12.985005 159 H 10.716404 6.896390 13.349809 160 H 9.538539 7.555528 12.165326 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.687E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.129832 Norm of Displacement of Cartesian Coordinates: 0.187763 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -18979.0454402 -0.0000982 0.000836 0.036374 Step 18 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.981735E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.836207E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.363742E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647544Ha -20.4651343Ha 1.52E-02 8.1m 1 Ef -18978.640441Ha -20.4580314Ha 1.19E-02 8.1m 2 Ef -18978.648745Ha -20.4663351Ha 2.46E-03 8.1m 3 Ef -18978.648064Ha -20.4656544Ha 1.18E-03 8.1m 4 Ef -18978.647978Ha -20.4655681Ha 8.38E-04 8.1m 5 Ef -18978.647935Ha -20.4655254Ha 5.43E-04 8.2m 6 Ef -18978.647935Ha -20.4655249Ha 9.03E-05 8.2m 7 Ef -18978.647955Ha -20.4655445Ha 3.86E-05 8.2m 8 Ef -18978.647959Ha -20.4655487Ha 1.80E-05 8.2m 9 Ef -18978.647960Ha -20.4655501Ha 1.09E-05 8.2m 10 Ef -18978.647961Ha -20.4655510Ha 6.38E-06 8.3m 11 Ef -18978.647962Ha -20.4655521Ha 2.19E-06 8.3m 12 Ef -18978.647963Ha -20.4655526Ha 9.56E-07 8.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16404Ha -4.464eV Energy of Lowest Unoccupied Molecular Orbital: -0.11354Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.760251 18.489197 17.681593 -0.001004 0.002353 0.000572 df S 12.785416 18.176080 21.140142 -0.000802 -0.002983 -0.001567 df Au 16.920227 21.230415 8.791845 -0.001979 -0.001120 -0.000490 df S 15.089573 23.379261 5.184480 0.001405 0.002932 0.001223 df Au 18.023119 24.363747 13.310076 -0.000035 -0.000057 0.000057 df Au 22.311374 27.279883 14.763642 -0.000906 -0.001862 0.002424 df Au 13.057273 25.790199 11.797419 0.001809 -0.002682 -0.001951 df Au 14.562492 15.396496 13.165783 0.000011 -0.000095 -0.000078 df Au 9.865139 17.680413 14.452595 0.002627 0.000583 0.002143 df Au 15.903295 10.390834 11.711218 0.002125 0.003611 -0.002666 df Au 23.257846 22.441530 13.369704 -0.000302 -0.000378 -0.000831 df Au 26.013615 20.037849 17.115649 0.003403 0.000807 0.001800 df Au 21.580850 25.635957 9.611020 0.002230 0.002439 -0.000896 df Au 27.796625 20.571937 11.989740 -0.003786 -0.000244 -0.001942 df Au 13.621108 20.917582 13.216684 0.000366 0.000129 -0.000376 df S 6.800536 14.601447 15.799270 -0.000094 -0.000730 -0.000831 df S 31.655320 18.662446 10.535526 0.000152 -0.000611 0.000656 df Au 24.077712 16.908690 13.326393 -0.000064 -0.000041 0.000024 df Au 20.038809 21.665346 17.771120 0.002564 -0.000206 0.000134 df S 21.158073 24.299340 21.342531 -0.002385 0.002207 -0.001336 df Au 21.981271 19.545134 8.844901 0.000059 0.002611 -0.000101 df S 24.855308 20.170398 5.328246 0.001912 -0.002971 0.001702 df Au 24.395352 11.708883 14.665859 -0.001948 0.001891 0.002267 df S 20.497958 28.401169 6.135736 0.000081 -0.000428 -0.000133 df S 21.169639 31.409674 16.247964 -0.000695 0.000241 -0.001169 df Au 19.757645 13.338685 13.260392 -0.000193 0.000073 -0.000231 df S 28.527404 10.610488 16.193686 0.000804 0.000312 -0.000803 df Au 23.421331 13.284671 9.532099 0.000940 -0.002667 -0.001871 df S 26.483312 12.916815 6.158369 0.000123 -0.000441 0.000254 df S 28.477482 18.351747 20.565554 0.000024 0.000496 0.000126 df Au 16.225631 12.080282 16.915091 -0.001158 -0.003332 0.002004 df S 13.446387 10.781117 20.293809 0.000053 -0.000464 -0.000008 df S 12.355554 8.021243 10.132744 -0.000786 0.000072 0.001164 df S 12.848351 30.085562 10.325920 0.000505 0.000659 0.000832 df Au 20.672636 16.384844 17.749712 -0.001554 -0.002297 0.000179 df S 22.334170 13.984996 21.272107 0.003095 0.000861 -0.001052 df Au 17.990678 16.004867 8.750385 0.002135 -0.001462 -0.000143 df S 17.157666 13.285216 5.155914 -0.001541 0.000147 0.000456 df Au 14.218571 24.524987 16.967234 -0.002328 0.001960 0.001627 df Au 11.839740 17.844356 9.375181 -0.002989 -0.000036 -0.001439 df S 10.085767 15.485110 5.879409 -0.000505 0.000295 -0.000201 df S 14.353723 27.515244 20.414552 -0.000217 -0.000111 0.000234 df Au 10.143809 12.659691 17.991576 0.000334 0.000291 -0.000106 df Au 11.204662 11.767537 8.036772 0.000287 0.000212 0.000034 df Au 17.723858 29.465699 18.273579 0.000101 -0.000140 -0.000123 df Au 16.685418 29.249639 8.249924 0.000147 -0.000336 -0.000013 df Au 28.505258 14.492749 18.359395 -0.000213 0.000109 0.000163 df Au 29.065667 15.775897 8.366918 -0.000119 -0.000064 -0.000114 df Au 19.484455 10.046117 7.116547 0.000412 -0.000174 -0.000034 df S 21.962245 6.766149 8.828050 -0.000276 0.000790 0.000332 df Au 20.804294 7.049460 13.110260 0.000074 -0.000182 -0.000190 df Au 21.002786 10.247295 19.251553 -0.002715 -0.000148 0.001597 df S 19.776985 6.389993 17.385256 0.000959 0.000360 -0.000990 df Au 26.384046 23.856258 7.292932 -0.002145 0.002601 -0.002496 df S 28.017501 27.546421 9.172629 0.000593 -0.001422 0.001452 df Au 28.201582 26.448509 13.472211 0.000085 0.000157 0.000139 df Au 25.128178 25.067324 19.490224 0.001896 -0.002744 0.001977 df S 29.141502 25.983721 17.793102 -0.001156 0.000818 -0.001359 df Au 11.071771 22.883736 7.024733 -0.000694 -0.003528 -0.001687 df S 6.965951 22.489990 8.700314 0.000773 0.001211 0.001244 df Au 7.705629 23.197785 13.025201 -0.000305 -0.000024 0.000005 df Au 10.218537 21.230344 19.173294 0.001387 0.002912 0.002239 df S 7.506770 24.249208 17.336914 -0.000002 -0.001301 -0.001482 df Au 18.887367 18.888322 13.265547 -0.000264 0.000501 0.000173 df C 6.658932 15.793288 6.353847 0.000000 -0.000127 0.000065 df C 13.462757 5.917486 7.598060 -0.000066 -0.000366 -0.000549 df C 4.842994 16.007387 18.304459 -0.000288 -0.000166 0.000625 df C 13.109101 7.361338 19.789366 -0.000160 -0.000178 0.000123 df C 4.285333 23.382630 18.303098 -0.000763 0.000061 -0.000016 df C 5.168086 25.258920 7.627204 -0.000535 0.000429 -0.000062 df C 15.136203 20.941317 2.700516 -0.000095 -0.000482 -0.000480 df C 14.356978 19.946495 23.691077 0.000590 0.000202 0.000367 df C 11.590781 29.532453 19.804432 0.000017 0.000540 0.000055 df C 23.284358 32.289984 18.862616 0.000133 0.000258 0.000623 df C 22.473395 31.201803 6.709562 0.000033 0.000541 -0.000023 df C 10.491647 30.288307 7.782568 -0.000105 0.000262 -0.000623 df C 22.787211 21.412488 2.815359 -0.000629 0.000313 -0.000742 df C 31.334347 27.781076 8.173866 0.000584 0.000188 -0.000195 df C 29.953075 29.185124 18.868610 0.000358 0.000512 0.000079 df C 21.872434 21.974525 23.834540 0.000119 -0.000629 0.000546 df C 31.633271 19.701118 20.030719 0.000354 -0.000268 -0.000119 df C 28.191210 8.220433 18.692177 -0.000102 -0.000470 0.000153 df C 27.943222 9.816328 6.712152 -0.000018 0.000027 -0.000044 df C 33.028482 20.653333 8.041398 0.000292 0.000112 -0.000503 df C 19.329682 14.491346 2.719018 0.000293 0.000347 -0.000687 df C 20.578349 3.783188 7.712476 -0.000225 -0.000405 -0.000347 df C 22.065953 4.021864 18.486323 0.000448 -0.000524 0.000170 df C 19.937979 14.455714 23.753475 -0.000498 0.000375 0.000378 df H 5.719527 14.379626 5.162051 0.000005 -0.000043 0.000060 df H 6.118606 17.707873 5.769370 0.000036 0.000117 -0.000010 df H 6.148684 15.506762 8.340328 -0.000020 -0.000050 -0.000043 df H 11.832947 5.382147 6.432850 0.000021 0.000115 0.000016 df H 14.256226 4.228857 8.503280 0.000035 0.000055 0.000028 df H 14.904780 6.843866 6.432640 0.000126 -0.000040 0.000123 df H 5.976499 17.210254 19.554207 -0.000016 0.000213 -0.000180 df H 3.961066 14.474474 19.386409 0.000046 0.000021 -0.000070 df H 3.371691 17.134583 17.373682 0.000013 0.000077 -0.000022 df H 14.864391 6.465357 20.432377 -0.000007 -0.000006 -0.000084 df H 12.805236 6.919810 17.789671 0.000093 0.000010 -0.000018 df H 11.505023 6.702415 20.926650 -0.000005 0.000044 -0.000017 df H 4.176034 23.557646 20.366863 0.000053 0.000022 0.000086 df H 3.818184 21.454295 17.729025 0.000234 0.000061 0.000166 df H 2.986952 24.732430 17.413905 0.000191 0.000137 0.000138 df H 3.263901 25.106760 8.434140 0.000042 -0.000180 -0.000084 df H 5.063307 25.177271 5.557988 -0.000008 -0.000102 -0.000020 df H 6.057456 27.025009 8.225414 0.000083 -0.000062 -0.000123 df H 14.409111 19.135601 3.408021 -0.000010 0.000023 0.000080 df H 17.103524 20.728158 2.085124 0.000054 -0.000048 0.000103 df H 13.974642 21.607369 1.117080 0.000112 0.000069 0.000014 df H 15.187442 21.706585 22.982910 -0.000083 0.000022 -0.000042 df H 15.830107 18.713870 24.469817 -0.000101 -0.000071 0.000010 df H 12.950654 20.363706 25.155985 0.000007 0.000053 -0.000058 df H 11.763399 31.232200 20.979706 -0.000009 -0.000112 0.000001 df H 9.904593 28.453831 20.341481 -0.000049 -0.000119 -0.000129 df H 11.466211 30.049744 17.803657 -0.000134 -0.000096 -0.000003 df H 22.373186 33.798556 19.954493 -0.000023 -0.000025 -0.000079 df H 25.040774 33.001702 18.020565 0.000015 -0.000106 -0.000005 df H 23.684457 30.662640 20.080712 0.000086 -0.000060 -0.000135 df H 22.454919 31.735248 8.710057 0.000040 -0.000086 0.000035 df H 21.743997 32.754275 5.544048 -0.000022 -0.000073 0.000010 df H 24.409892 30.724494 6.144424 0.000046 -0.000054 0.000124 df H 8.627485 30.380973 8.686432 -0.000017 -0.000140 0.000035 df H 10.591344 28.640713 6.529222 -0.000105 -0.000089 0.000142 df H 10.832059 32.032603 6.713069 -0.000023 0.000002 0.000143 df H 21.772451 19.797611 2.005665 0.000026 0.000009 0.000057 df H 23.979514 22.292815 1.365546 -0.000033 0.000016 0.000070 df H 21.451611 22.800814 3.573616 0.000038 -0.000091 0.000089 df H 31.360892 27.961688 6.107991 -0.000163 -0.000063 -0.000047 df H 32.419178 26.122443 8.754942 -0.000163 0.000065 -0.000059 df H 32.124360 29.491332 9.041253 -0.000181 0.000144 -0.000077 df H 28.535104 30.562247 18.268990 -0.000101 -0.000160 0.000084 df H 31.802424 29.660225 18.059274 0.000119 -0.000242 0.000140 df H 30.075785 29.140141 20.937833 -0.000018 -0.000128 0.000006 df H 20.065401 21.195307 24.483348 0.000024 0.000014 -0.000043 df H 22.812428 22.967202 25.393667 -0.000020 0.000069 -0.000075 df H 23.088041 20.459324 23.117466 -0.000029 0.000038 -0.000121 df H 31.582172 21.677350 20.654751 0.000003 0.000064 -0.000026 df H 32.153419 19.628547 18.028121 -0.000075 0.000166 0.000029 df H 32.989730 18.622417 21.169596 -0.000072 0.000018 0.000010 df H 27.991232 6.378334 17.759941 0.000090 0.000064 -0.000029 df H 26.538886 8.603964 19.881635 0.000057 0.000086 -0.000011 df H 29.916361 8.233675 19.842552 -0.000031 0.000094 0.000044 df H 28.378597 9.538665 8.717015 0.000041 0.000066 0.000004 df H 29.678373 9.720699 5.581418 0.000007 0.000014 0.000015 df H 26.598062 8.368806 6.087932 0.000039 0.000050 0.000050 df H 34.064512 22.185545 8.978652 -0.000148 0.000099 0.000034 df H 31.558803 21.437357 6.808564 -0.000030 0.000055 0.000078 df H 34.350711 19.496737 6.939358 0.000061 0.000045 0.000172 df H 21.227202 14.797449 3.489706 -0.000041 0.000056 0.000101 df H 18.533724 16.278023 2.035642 -0.000036 -0.000066 0.000080 df H 19.394601 13.114178 1.170545 -0.000094 0.000011 0.000074 df H 18.573696 3.649485 8.192860 0.000151 0.000063 -0.000015 df H 21.631117 2.238245 8.609210 0.000160 0.000045 -0.000070 df H 20.831477 3.705542 5.655698 0.000208 0.000078 -0.000040 df H 24.001213 4.561741 18.006319 -0.000260 0.000091 0.000095 df H 21.580164 2.219117 17.583787 -0.000139 0.000016 0.000009 df H 21.859193 3.859169 20.543270 -0.000245 0.000010 -0.000010 df H 20.224316 16.355731 24.529832 0.000125 -0.000061 0.000004 df H 20.251625 13.039858 25.235448 -0.000050 -0.000047 -0.000076 df H 18.023372 14.267304 22.988081 0.000027 -0.000079 -0.000059 df binding energy -20.8631327Ha -567.71497eV -13092.075kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3723278Ha Electrostatic = -1.7641584Ha Exchange-correlation = 7.3650112Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3975801Ha ===================== Total DFT-D energy = -18979.0455428Ha Total Energy Binding E Time Iter Ef -18979.045543Ha -20.8631327Ha 8.4m 14 Df binding energy extrapolated to T=0K -20.8631327 Ha -567.71497 eV Evaluating last optimization step: Predicted energy change = -0.687E-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 8.339966 9.784062 9.356696 2 S 6.765751 9.618367 11.186881 3 Au 8.953798 11.234652 4.652444 4 S 7.985058 12.371772 2.743509 5 Au 9.537424 12.892740 7.043389 6 Au 11.806671 14.435892 7.812583 7 Au 6.909611 13.647586 6.242925 8 Au 7.706139 8.147475 6.967032 9 Au 5.220407 9.356072 7.647984 10 Au 8.415661 5.498593 6.197310 11 Au 12.307522 11.875546 7.074943 12 Au 13.765812 10.603573 9.057212 13 Au 11.420094 13.565964 5.085933 14 Au 14.709340 10.886200 6.344697 15 Au 7.207980 11.069108 6.993968 16 S 3.598689 7.726753 8.360614 17 S 16.751274 9.875741 5.575160 18 Au 12.741376 8.947693 7.052023 19 Au 10.604081 11.464808 9.404072 20 S 11.196370 12.858657 11.293981 21 Au 11.631988 10.342840 4.680520 22 S 13.152863 10.673715 2.819586 23 Au 12.909464 6.196074 7.760838 24 S 10.847052 15.029252 3.246892 25 S 11.202490 16.621284 8.598052 26 Au 10.455295 7.058528 7.017098 27 S 15.096052 5.614828 8.569330 28 Au 12.394035 7.029945 5.044170 29 S 14.014365 6.835284 3.258869 30 S 15.069634 9.711326 10.882822 31 Au 8.586234 6.392610 8.951081 32 S 7.115521 5.705122 10.739021 33 S 6.538278 4.244659 5.362017 34 S 6.799054 15.920594 5.464242 35 Au 10.939488 8.670486 9.392743 36 S 11.818734 7.400541 11.256714 37 Au 9.520257 8.469411 4.630505 38 S 9.079446 7.030233 2.728392 39 Au 7.524144 12.978064 8.978674 40 Au 6.265321 9.442827 4.961132 41 S 5.337158 8.194367 3.111249 42 S 7.595663 14.560440 10.802916 43 Au 5.367872 6.699220 9.520732 44 Au 5.929252 6.227113 4.252877 45 Au 9.379062 15.592576 9.669962 46 Au 8.829543 15.478242 4.365672 47 Au 15.084333 7.669233 9.715373 48 Au 15.380889 8.348245 4.427583 49 Au 10.310729 5.316176 3.765915 50 S 11.621919 3.580492 4.671603 51 Au 11.009158 3.730413 6.937651 52 Au 11.114196 5.422635 10.187483 53 S 10.465530 3.381438 9.199881 54 Au 13.961836 12.624188 3.859253 55 S 14.826223 14.576938 4.853946 56 Au 14.923635 13.995948 7.129187 57 Au 13.297259 13.265057 10.313782 58 S 15.421019 13.749993 9.415704 59 Au 5.858929 12.109552 3.717329 60 S 3.686222 11.901190 4.604008 61 Au 4.077643 12.275739 6.892639 62 Au 5.407417 11.234614 10.146070 63 S 3.972411 12.832128 9.174300 64 Au 9.994764 9.995270 7.019825 65 C 3.523755 8.357448 3.362311 66 C 7.124184 3.131399 4.020720 67 C 2.562802 8.470744 9.686303 68 C 6.937037 3.895452 10.472081 69 C 2.267700 12.373555 9.685582 70 C 2.734833 13.366445 4.036143 71 C 8.009733 11.081668 1.429051 72 C 7.597386 10.555231 12.536778 73 C 6.133577 15.627901 10.480054 74 C 12.321551 17.087124 9.981667 75 C 11.892408 16.511283 3.550547 76 C 5.551940 16.027882 4.118358 77 C 12.058473 11.331000 1.489824 78 C 16.581422 14.701112 4.325423 79 C 15.850485 15.444102 9.984839 80 C 11.574394 11.628418 12.612695 81 C 16.739606 10.425383 10.599800 82 C 14.918146 4.350066 9.891474 83 C 14.786916 5.194577 3.551918 84 C 17.477920 10.929273 4.255325 85 C 10.228827 7.668490 1.438842 86 C 10.889594 2.001977 4.081267 87 C 11.676799 2.128279 9.782541 88 C 10.550724 7.649634 12.569797 89 H 3.026644 7.609371 2.731640 90 H 3.237827 9.370603 3.053019 91 H 3.253743 8.205825 4.413511 92 H 6.261726 2.848109 3.404118 93 H 7.544070 2.237815 4.499742 94 H 7.887270 3.621618 3.404006 95 H 3.162627 9.107274 10.347641 96 H 2.096106 7.659562 10.258846 97 H 1.784222 9.067231 9.193757 98 H 7.865897 3.421320 10.812348 99 H 6.776239 3.661806 9.413889 100 H 6.088196 3.546765 11.073906 101 H 2.209862 12.466170 10.777680 102 H 2.020496 11.353124 9.381796 103 H 1.580627 13.087839 9.215042 104 H 1.727182 13.285925 4.463155 105 H 2.679387 13.323238 2.941160 106 H 3.205468 14.301019 4.352702 107 H 7.624973 10.126124 1.803447 108 H 9.050795 10.968869 1.103400 109 H 7.395062 11.434127 0.591133 110 H 8.036848 11.486630 12.162032 111 H 8.376932 9.902953 12.948870 112 H 6.853191 10.776009 13.311974 113 H 6.224923 16.527369 11.101982 114 H 5.241285 15.057119 10.764248 115 H 6.067657 15.901640 9.421290 116 H 11.839380 17.885426 10.559463 117 H 13.251007 17.463748 9.536072 118 H 12.533275 16.225971 10.626255 119 H 11.882631 16.793570 4.609164 120 H 11.506428 17.332816 2.933784 121 H 12.917158 16.258702 3.251489 122 H 4.565468 16.076919 4.596662 123 H 5.604698 15.156013 3.455115 124 H 5.732079 16.950924 3.552403 125 H 11.521485 10.476445 1.061352 126 H 12.689412 11.796849 0.722616 127 H 11.351704 12.065671 1.891076 128 H 16.595469 14.796688 3.232210 129 H 17.155490 13.823401 4.632916 130 H 16.999479 15.606141 4.784425 131 H 15.100127 16.172844 9.667533 132 H 16.829118 15.695515 9.556556 133 H 15.915420 15.420299 11.079824 134 H 10.618153 11.216074 12.956030 135 H 12.071817 12.153720 13.437750 136 H 12.217665 10.826608 12.233236 137 H 16.712566 11.471160 10.930024 138 H 17.014856 10.386980 9.540071 139 H 17.457413 9.854559 11.202468 140 H 14.812322 3.375269 9.398156 141 H 14.043774 4.553021 10.520908 142 H 15.831056 4.357073 10.500226 143 H 15.017307 5.047644 4.612846 144 H 15.705119 5.143973 2.953559 145 H 14.075088 4.428581 3.221595 146 H 18.026163 11.740085 4.751298 147 H 16.700200 11.344161 3.602937 148 H 18.177613 10.317229 3.672150 149 H 11.232952 7.830473 1.846673 150 H 9.807624 8.613959 1.077215 151 H 10.263181 6.939724 0.619426 152 H 9.828777 1.931224 4.335475 153 H 11.446694 1.184428 4.555798 154 H 11.023543 1.960888 2.992867 155 H 12.700895 2.413969 9.528534 156 H 11.419731 1.174306 9.304940 157 H 11.567387 2.042185 10.871030 158 H 10.702247 8.655080 12.980628 159 H 10.716698 6.900396 13.354024 160 H 9.537558 7.549932 12.164769 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.684E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.134744 Norm of Displacement of Cartesian Coordinates: 0.188254 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -18979.0455428 -0.0001025 0.000910 0.040597 Step 19 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.102546E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.910077E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.405967E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647493Ha -20.4650829Ha 1.52E-02 8.5m 1 Ef -18978.640465Ha -20.4580548Ha 1.19E-02 8.5m 2 Ef -18978.648755Ha -20.4663452Ha 2.47E-03 8.5m 3 Ef -18978.648075Ha -20.4656647Ha 1.18E-03 8.5m 4 Ef -18978.647987Ha -20.4655766Ha 8.35E-04 8.5m 5 Ef -18978.647944Ha -20.4655344Ha 5.38E-04 8.6m 6 Ef -18978.647945Ha -20.4655353Ha 9.03E-05 8.6m 7 Ef -18978.647965Ha -20.4655551Ha 3.88E-05 8.6m 8 Ef -18978.647969Ha -20.4655594Ha 1.81E-05 8.6m 9 Ef -18978.647971Ha -20.4655608Ha 1.09E-05 8.6m 10 Ef -18978.647972Ha -20.4655617Ha 6.52E-06 8.7m 11 Ef -18978.647973Ha -20.4655628Ha 2.22E-06 8.7m 12 Ef -18978.647973Ha -20.4655633Ha 9.72E-07 8.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16402Ha -4.463eV Energy of Lowest Unoccupied Molecular Orbital: -0.11360Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.762080 18.488693 17.689867 -0.000974 0.002395 0.000808 df S 12.784205 18.178031 21.141965 -0.000632 -0.002852 -0.001600 df Au 16.919873 21.227829 8.793119 -0.001904 -0.001198 -0.000748 df S 15.089600 23.372753 5.185427 0.001334 0.002741 0.001172 df Au 18.024357 24.363543 13.316306 -0.000021 0.000017 0.000190 df Au 22.311451 27.282610 14.763801 -0.000907 -0.001866 0.002407 df Au 13.055745 25.787129 11.803421 0.001755 -0.002698 -0.001794 df Au 14.561386 15.398010 13.167794 -0.000002 -0.000172 -0.000091 df Au 9.859885 17.681760 14.449859 0.002546 0.000625 0.002092 df Au 15.908382 10.394682 11.714203 0.002060 0.003662 -0.002584 df Au 23.257059 22.441246 13.377338 -0.000177 -0.000402 -0.000718 df Au 26.016111 20.037402 17.119710 0.003430 0.000825 0.001780 df Au 21.582343 25.634140 9.613314 0.002309 0.002480 -0.000957 df Au 27.795487 20.574066 11.995026 -0.003756 -0.000228 -0.001893 df Au 13.621658 20.915875 13.224811 0.000313 0.000146 -0.000234 df S 6.804286 14.597504 15.800101 -0.000111 -0.000618 -0.000713 df S 31.646231 18.660061 10.530917 0.000091 -0.000482 0.000546 df Au 24.077420 16.909004 13.328799 -0.000040 -0.000099 0.000005 df Au 20.037423 21.663881 17.779320 0.002552 -0.000201 0.000321 df S 21.160678 24.302788 21.341877 -0.002397 0.001978 -0.001354 df Au 21.979377 19.547105 8.844545 -0.000077 0.002550 -0.000299 df S 24.850355 20.175443 5.326797 0.001821 -0.002750 0.001599 df Au 24.398127 11.707237 14.662540 -0.001881 0.001823 0.002206 df S 20.509195 28.396610 6.130718 0.000193 -0.000358 -0.000299 df S 21.166996 31.411921 16.247996 -0.000573 0.000339 -0.001103 df Au 19.760836 13.342722 13.265186 -0.000148 0.000039 -0.000155 df S 28.527708 10.615531 16.194957 0.000640 0.000307 -0.000667 df Au 23.421417 13.285519 9.531701 0.000901 -0.002751 -0.001851 df S 26.477508 12.911519 6.151530 0.000036 -0.000471 -0.000003 df S 28.483930 18.356567 20.568753 0.000047 0.000635 0.000256 df Au 16.225993 12.080194 16.915820 -0.001138 -0.003342 0.001892 df S 13.449141 10.773630 20.295143 0.000112 -0.000525 0.000184 df S 12.363650 8.026969 10.132009 -0.000584 0.000005 0.001133 df S 12.857863 30.077597 10.319562 0.000462 0.000588 0.000654 df Au 20.671593 16.385525 17.757833 -0.001604 -0.002309 0.000386 df S 22.331658 13.983224 21.275771 0.002921 0.000902 -0.001071 df Au 17.994041 16.005002 8.750878 0.002176 -0.001374 -0.000261 df S 17.165326 13.284610 5.157176 -0.001259 0.000141 0.000374 df Au 14.215644 24.528274 16.969450 -0.002342 0.001936 0.001469 df Au 11.838364 17.848285 9.377160 -0.003067 0.000062 -0.001401 df S 10.086332 15.490584 5.877166 -0.000464 0.000359 -0.000501 df S 14.345038 27.523015 20.413301 -0.000328 -0.000006 0.000298 df Au 10.146742 12.654015 17.991750 0.000221 0.000223 -0.000161 df Au 11.208763 11.773043 8.036196 0.000247 0.000138 0.000091 df Au 17.718173 29.470644 18.272960 0.000055 -0.000106 -0.000110 df Au 16.693410 29.242845 8.242474 0.000047 -0.000267 0.000022 df Au 28.508786 14.497129 18.359914 -0.000155 -0.000038 0.000023 df Au 29.058991 15.773442 8.360603 0.000008 -0.000011 -0.000043 df Au 19.485072 10.042757 7.118292 0.000374 -0.000144 0.000019 df S 21.960459 6.762259 8.828989 -0.000499 0.000638 0.000519 df Au 20.804559 7.063640 13.108403 0.000086 0.000105 -0.000271 df Au 21.005497 10.246270 19.251696 -0.002731 -0.000146 0.001548 df S 19.782533 6.391114 17.381265 0.001203 0.000208 -0.001150 df Au 26.385865 23.855096 7.295174 -0.002217 0.002527 -0.002439 df S 28.024734 27.539952 9.179227 0.000945 -0.001600 0.001723 df Au 28.198055 26.439564 13.475295 -0.000065 0.000088 0.000101 df Au 25.130750 25.070018 19.488258 0.001837 -0.002712 0.001877 df S 29.145515 25.987209 17.793358 -0.001090 0.001045 -0.001600 df Au 11.071673 22.886691 7.026267 -0.000642 -0.003559 -0.001564 df S 6.965016 22.501633 8.700118 0.000690 0.001563 0.001472 df Au 7.713645 23.195944 13.022605 -0.000140 -0.000069 -0.000065 df Au 10.214962 21.227430 19.171408 0.001418 0.002862 0.002134 df S 7.501118 24.242144 17.332666 -0.000280 -0.001502 -0.001628 df Au 18.887285 18.887956 13.269941 -0.000272 0.000449 0.000189 df C 6.659780 15.796533 6.358906 0.000014 -0.000169 0.000300 df C 13.466441 5.924781 7.595372 0.000168 -0.000211 -0.000335 df C 4.845494 15.996146 18.306909 -0.000073 0.000076 0.000340 df C 13.110031 7.355746 19.779632 -0.000008 -0.000075 -0.000103 df C 4.278162 23.375029 18.287833 -0.000503 0.000098 0.000031 df C 5.169514 25.273730 7.635834 -0.000378 0.000239 -0.000246 df C 15.132331 20.930838 2.707039 0.000035 -0.000340 -0.000236 df C 14.354229 19.949548 23.691767 0.000292 0.000269 0.000305 df C 11.584235 29.539549 19.795223 -0.000013 0.000248 -0.000121 df C 23.279291 32.293247 18.862970 0.000212 0.000032 0.000375 df C 22.481168 31.197619 6.711771 0.000103 0.000316 0.000153 df C 10.499702 30.281492 7.779541 -0.000160 -0.000029 -0.000280 df C 22.779412 21.423178 2.821200 -0.000521 0.000307 -0.000453 df C 31.342120 27.773341 8.187592 0.000383 0.000347 -0.000252 df C 29.950672 29.193499 18.856719 0.000397 0.000394 0.000265 df C 21.874845 21.982601 23.836999 0.000062 -0.000472 0.000506 df C 31.640026 19.702308 20.026665 0.000191 -0.000073 -0.000359 df C 28.191071 8.225986 18.692221 -0.000104 -0.000248 0.000093 df C 27.935564 9.810997 6.713448 -0.000049 -0.000058 0.000068 df C 33.018799 20.650765 8.038338 0.000136 0.000143 -0.000151 df C 19.341049 14.484562 2.723102 0.000086 0.000287 -0.000410 df C 20.572377 3.778213 7.724167 -0.000024 -0.000381 -0.000433 df C 22.073488 4.021633 18.471306 0.000163 -0.000489 0.000188 df C 19.932070 14.453061 23.752828 -0.000392 0.000152 0.000291 df H 5.718538 14.391107 5.158553 -0.000013 -0.000023 -0.000001 df H 6.119062 17.715254 5.787563 0.000028 0.000170 -0.000037 df H 6.151308 15.496711 8.343745 -0.000050 -0.000095 -0.000089 df H 11.834899 5.397948 6.428246 -0.000008 0.000098 -0.000005 df H 14.250500 4.229620 8.496729 -0.000081 -0.000026 0.000009 df H 14.911234 6.848160 6.431071 0.000034 -0.000018 0.000052 df H 5.975525 17.201422 19.557248 -0.000024 0.000077 -0.000091 df H 3.971977 14.458990 19.390378 0.000030 -0.000014 -0.000015 df H 3.365907 17.115212 17.379571 -0.000078 -0.000031 -0.000001 df H 14.862868 6.454941 20.422840 -0.000035 -0.000052 0.000019 df H 12.805459 6.920628 17.778809 -0.000009 0.000024 0.000024 df H 11.504031 6.695500 20.913779 -0.000036 0.000036 -0.000004 df H 4.155362 23.576208 20.348455 0.000011 0.000117 0.000076 df H 3.819153 21.438711 17.733278 0.000163 0.000037 0.000118 df H 2.980823 24.709083 17.373309 0.000195 0.000101 0.000060 df H 3.271188 25.128878 8.458625 0.000025 -0.000167 0.000029 df H 5.049182 25.189203 5.567592 -0.000020 -0.000125 -0.000004 df H 6.066955 27.038334 8.226836 0.000032 -0.000025 -0.000029 df H 14.416863 19.123695 3.422643 -0.000067 0.000034 0.000058 df H 17.096417 20.724268 2.079658 0.000026 -0.000061 0.000058 df H 13.959076 21.587757 1.128413 0.000089 0.000056 -0.000009 df H 15.179742 21.712421 22.984697 0.000039 -0.000056 -0.000069 df H 15.834591 18.720696 24.462987 -0.000053 -0.000045 -0.000036 df H 12.951206 20.358380 25.162184 0.000040 -0.000015 -0.000025 df H 11.760471 31.243681 20.963826 0.000025 -0.000084 0.000017 df H 9.896313 28.466930 20.338574 -0.000050 -0.000050 -0.000023 df H 11.460797 30.051729 17.793152 -0.000064 0.000013 0.000042 df H 22.364255 33.797821 19.957548 -0.000034 -0.000028 -0.000021 df H 25.033336 33.012815 18.022512 -0.000019 -0.000004 0.000003 df H 23.682502 30.666556 20.080889 0.000001 0.000008 -0.000053 df H 22.463017 31.726330 8.713531 -0.000022 -0.000025 0.000023 df H 21.747816 32.752482 5.551550 -0.000042 -0.000040 -0.000003 df H 24.417472 30.726234 6.141533 0.000010 -0.000003 0.000028 df H 8.636432 30.388138 8.683896 -0.000017 -0.000020 0.000032 df H 10.592670 28.631205 6.529230 0.000006 0.000014 0.000032 df H 10.847382 32.020233 6.702603 -0.000016 0.000026 0.000075 df H 21.755329 19.812295 2.014891 0.000023 0.000014 -0.000004 df H 23.969305 22.298340 1.366104 -0.000063 -0.000007 0.000006 df H 21.451300 22.816730 3.582528 0.000077 -0.000125 0.000083 df H 31.372535 27.975535 6.123688 -0.000163 -0.000114 -0.000057 df H 32.420567 26.105406 8.753260 -0.000150 0.000073 -0.000020 df H 32.137555 29.471006 9.073848 -0.000206 0.000063 -0.000009 df H 28.518221 30.560547 18.269462 -0.000069 -0.000213 0.000042 df H 31.786430 29.680396 18.023737 0.000064 -0.000179 -0.000024 df H 30.097053 29.151772 20.924520 -0.000019 -0.000147 -0.000010 df H 20.065713 21.219095 24.499216 0.000030 0.000027 -0.000032 df H 22.832087 22.971976 25.387365 0.000018 0.000033 -0.000126 df H 23.073780 20.455010 23.117434 -0.000029 0.000003 -0.000142 df H 31.597167 21.675678 20.660250 0.000075 0.000025 0.000111 df H 32.153639 19.634167 18.022332 -0.000042 0.000055 0.000079 df H 32.997387 18.614661 21.156328 -0.000059 -0.000032 0.000020 df H 27.979013 6.385577 17.759386 0.000093 0.000049 -0.000034 df H 26.544519 8.614223 19.888142 0.000049 0.000061 -0.000027 df H 29.921028 8.229615 19.835421 -0.000009 0.000041 0.000017 df H 28.381468 9.541702 8.717094 0.000107 0.000073 -0.000022 df H 29.664540 9.706904 5.573764 0.000019 -0.000004 -0.000002 df H 26.583821 8.364057 6.102600 0.000015 0.000111 0.000089 df H 34.075334 22.169891 8.973916 -0.000059 0.000054 -0.000020 df H 31.548012 21.451626 6.817214 -0.000030 0.000002 0.000002 df H 34.323621 19.489033 6.920848 0.000039 0.000052 0.000112 df H 21.236727 14.796017 3.496343 -0.000017 0.000019 0.000063 df H 18.544906 16.267345 2.029035 -0.000022 -0.000044 0.000029 df H 19.413256 13.101170 1.180186 -0.000057 -0.000021 0.000084 df H 18.570288 3.644945 8.215771 0.000150 0.000047 0.000028 df H 21.628976 2.234627 8.618603 0.000107 0.000054 -0.000028 df H 20.814149 3.698325 5.666245 0.000167 0.000158 -0.000014 df H 24.006478 4.553361 17.972287 -0.000235 0.000051 0.000039 df H 21.575216 2.217805 17.577716 -0.000107 0.000039 -0.000017 df H 21.885875 3.865591 20.530590 -0.000153 0.000090 0.000004 df H 20.208180 16.358494 24.519550 0.000081 -0.000033 -0.000044 df H 20.250573 13.046523 25.242680 -0.000033 0.000003 -0.000043 df H 18.018722 14.254704 22.986710 0.000022 0.000014 -0.000072 df binding energy -20.8632306Ha -567.71763eV -13092.136kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3932226Ha Electrostatic = -1.7452968Ha Exchange-correlation = 7.3670338Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3976673Ha ===================== Total DFT-D energy = -18979.0456406Ha Total Energy Binding E Time Iter Ef -18979.045641Ha -20.8632306Ha 8.8m 14 Df binding energy extrapolated to T=0K -20.8632306 Ha -567.71763 eV Evaluating last optimization step: Predicted energy change = -0.684E-04 Ha Actual energy change = -0.978E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.340934 9.783795 9.361074 2 S 6.765110 9.619400 11.187846 3 Au 8.953611 11.233283 4.653118 4 S 7.985073 12.368328 2.744010 5 Au 9.538079 12.892632 7.046686 6 Au 11.806712 14.437336 7.812667 7 Au 6.908803 13.645961 6.246101 8 Au 7.705554 8.148276 6.968097 9 Au 5.217627 9.356784 7.646536 10 Au 8.418353 5.500629 6.198889 11 Au 12.307105 11.875396 7.078982 12 Au 13.767133 10.603337 9.059360 13 Au 11.420884 13.565003 5.087147 14 Au 14.708738 10.887327 6.347495 15 Au 7.208271 11.068204 6.998269 16 S 3.600673 7.724666 8.361053 17 S 16.746464 9.874479 5.572721 18 Au 12.741222 8.947860 7.053296 19 Au 10.603348 11.464032 9.408411 20 S 11.197748 12.860482 11.293635 21 Au 11.630985 10.343882 4.680332 22 S 13.150242 10.676385 2.818820 23 Au 12.910933 6.195203 7.759082 24 S 10.852998 15.026839 3.244236 25 S 11.201092 16.622473 8.598069 26 Au 10.456984 7.060665 7.019634 27 S 15.096213 5.617497 8.570002 28 Au 12.394080 7.030394 5.043959 29 S 14.011294 6.832482 3.255250 30 S 15.073046 9.713877 10.884515 31 Au 8.586426 6.392564 8.951466 32 S 7.116979 5.701160 10.739727 33 S 6.542562 4.247689 5.361628 34 S 6.804088 15.916379 5.460877 35 Au 10.938936 8.670846 9.397041 36 S 11.817405 7.399603 11.258653 37 Au 9.522036 8.469482 4.630765 38 S 9.083499 7.029913 2.729060 39 Au 7.522595 12.979804 8.979846 40 Au 6.264592 9.444906 4.962180 41 S 5.337457 8.197264 3.110062 42 S 7.591067 14.564552 10.802254 43 Au 5.369425 6.696216 9.520824 44 Au 5.931422 6.230026 4.252572 45 Au 9.376054 15.595193 9.669634 46 Au 8.833772 15.474647 4.361730 47 Au 15.086200 7.671551 9.715648 48 Au 15.377356 8.346946 4.424241 49 Au 10.311056 5.314398 3.766838 50 S 11.620975 3.578433 4.672100 51 Au 11.009298 3.737917 6.936668 52 Au 11.115630 5.422092 10.187559 53 S 10.468465 3.382032 9.197769 54 Au 13.962798 12.623573 3.860440 55 S 14.830050 14.573515 4.857438 56 Au 14.921768 13.991215 7.130819 57 Au 13.298620 13.266482 10.312742 58 S 15.423142 13.751839 9.415840 59 Au 5.858877 12.111115 3.718140 60 S 3.685728 11.907351 4.603904 61 Au 4.081885 12.274765 6.891266 62 Au 5.405525 11.233072 10.145072 63 S 3.969421 12.828390 9.172052 64 Au 9.994721 9.995076 7.022151 65 C 3.524204 8.359165 3.364988 66 C 7.126134 3.135259 4.019298 67 C 2.564125 8.464796 9.687599 68 C 6.937529 3.892493 10.466930 69 C 2.263906 12.369533 9.677505 70 C 2.735589 13.374282 4.040709 71 C 8.007685 11.076122 1.432503 72 C 7.595931 10.556846 12.537143 73 C 6.130113 15.631656 10.475181 74 C 12.318870 17.088850 9.981854 75 C 11.896522 16.509069 3.551716 76 C 5.556203 16.024275 4.116756 77 C 12.054346 11.336658 1.492914 78 C 16.585536 14.697019 4.332687 79 C 15.849213 15.448534 9.978546 80 C 11.575669 11.632692 12.613996 81 C 16.743181 10.426012 10.597655 82 C 14.918072 4.353004 9.891497 83 C 14.782864 5.191756 3.552604 84 C 17.472796 10.927914 4.253706 85 C 10.234842 7.664900 1.441003 86 C 10.886433 1.999344 4.087453 87 C 11.680787 2.128157 9.774594 88 C 10.547597 7.648231 12.569455 89 H 3.026120 7.615446 2.729789 90 H 3.238068 9.374509 3.062647 91 H 3.255132 8.200507 4.415319 92 H 6.262759 2.856471 3.401681 93 H 7.541040 2.238218 4.496275 94 H 7.890685 3.623890 3.403176 95 H 3.162112 9.102601 10.349250 96 H 2.101880 7.651368 10.260946 97 H 1.781161 9.056980 9.196873 98 H 7.865091 3.415808 10.807302 99 H 6.776357 3.662239 9.408141 100 H 6.087671 3.543106 11.067095 101 H 2.198923 12.475992 10.767939 102 H 2.021009 11.344877 9.384047 103 H 1.577384 13.075484 9.193559 104 H 1.731038 13.297630 4.476112 105 H 2.671912 13.329552 2.946243 106 H 3.210494 14.308070 4.353454 107 H 7.629075 10.119823 1.811185 108 H 9.047034 10.966810 1.100508 109 H 7.386825 11.423749 0.597130 110 H 8.032774 11.489718 12.162978 111 H 8.379305 9.906566 12.945255 112 H 6.853483 10.773191 13.315255 113 H 6.223373 16.533444 11.093579 114 H 5.236903 15.064051 10.762710 115 H 6.064793 15.902690 9.415731 116 H 11.834654 17.885037 10.561079 117 H 13.247071 17.469629 9.537103 118 H 12.532240 16.228042 10.626349 119 H 11.886917 16.788851 4.611002 120 H 11.508449 17.331867 2.937754 121 H 12.921170 16.259623 3.249959 122 H 4.570203 16.080710 4.595320 123 H 5.605400 15.150981 3.455120 124 H 5.740187 16.944377 3.546865 125 H 11.512424 10.484215 1.066234 126 H 12.684010 11.799773 0.722911 127 H 11.351539 12.074094 1.895792 128 H 16.601631 14.804016 3.240516 129 H 17.156225 13.814386 4.632026 130 H 17.006462 15.595385 4.801674 131 H 15.091193 16.171945 9.667783 132 H 16.820654 15.706189 9.537751 133 H 15.926675 15.426453 11.072779 134 H 10.618318 11.228661 12.964427 135 H 12.082220 12.156246 13.434415 136 H 12.210118 10.824325 12.233219 137 H 16.720501 11.470275 10.932934 138 H 17.014973 10.389954 9.537007 139 H 17.461465 9.850454 11.195447 140 H 14.805856 3.379102 9.397862 141 H 14.046755 4.558450 10.524352 142 H 15.833526 4.354924 10.496453 143 H 15.018826 5.049251 4.612888 144 H 15.697799 5.136672 2.949509 145 H 14.067552 4.426069 3.229357 146 H 18.031890 11.731801 4.748792 147 H 16.694489 11.351712 3.607514 148 H 18.163278 10.313152 3.662355 149 H 11.237992 7.829715 1.850185 150 H 9.813541 8.608308 1.073719 151 H 10.273053 6.932840 0.624528 152 H 9.826973 1.928822 4.347599 153 H 11.445561 1.182514 4.560768 154 H 11.014373 1.957069 2.998448 155 H 12.703681 2.409535 9.510525 156 H 11.417113 1.173612 9.301726 157 H 11.581506 2.045583 10.864321 158 H 10.693708 8.656542 12.975187 159 H 10.716142 6.903922 13.357851 160 H 9.535097 7.543265 12.164043 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.602E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.127430 Norm of Displacement of Cartesian Coordinates: 0.173729 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -18979.0456406 -0.0000978 0.000699 0.034472 Step 20 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.978498E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.698612E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.344718E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647482Ha -20.4650716Ha 1.52E-02 8.9m 1 Ef -18978.640417Ha -20.4580069Ha 1.19E-02 8.9m 2 Ef -18978.648675Ha -20.4662652Ha 2.46E-03 8.9m 3 Ef -18978.648015Ha -20.4656046Ha 1.18E-03 8.9m 4 Ef -18978.647925Ha -20.4655150Ha 8.27E-04 9.0m 5 Ef -18978.647885Ha -20.4654752Ha 5.41E-04 9.0m 6 Ef -18978.647887Ha -20.4654767Ha 9.06E-05 9.0m 7 Ef -18978.647907Ha -20.4654969Ha 3.89E-05 9.0m 8 Ef -18978.647911Ha -20.4655012Ha 1.80E-05 9.0m 9 Ef -18978.647913Ha -20.4655026Ha 1.09E-05 9.1m 10 Ef -18978.647914Ha -20.4655035Ha 6.42E-06 9.1m 11 Ef -18978.647915Ha -20.4655047Ha 2.16E-06 9.1m 12 Ef -18978.647915Ha -20.4655051Ha 9.39E-07 9.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16399Ha -4.462eV Energy of Lowest Unoccupied Molecular Orbital: -0.11361Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.764050 18.488794 17.696190 -0.000811 0.002422 0.000915 df S 12.782699 18.180778 21.142854 -0.000468 -0.002610 -0.001571 df Au 16.918488 21.224710 8.794753 -0.001761 -0.001358 -0.000933 df S 15.087671 23.365532 5.186385 0.001195 0.002473 0.001074 df Au 18.025087 24.363718 13.321232 -0.000028 0.000067 0.000284 df Au 22.311663 27.284387 14.764844 -0.000905 -0.001858 0.002431 df Au 13.055245 25.783707 11.807305 0.001760 -0.002643 -0.001718 df Au 14.559934 15.399852 13.169543 -0.000006 -0.000218 -0.000087 df Au 9.856149 17.683740 14.450501 0.002455 0.000626 0.002136 df Au 15.913018 10.399277 11.716368 0.001963 0.003716 -0.002529 df Au 23.254920 22.441224 13.383393 -0.000107 -0.000455 -0.000606 df Au 26.016021 20.037500 17.122306 0.003417 0.000807 0.001716 df Au 21.581565 25.631785 9.614267 0.002331 0.002462 -0.001025 df Au 27.792084 20.574997 11.997198 -0.003729 -0.000315 -0.001896 df Au 13.622199 20.914188 13.232318 0.000288 0.000130 -0.000073 df S 6.807138 14.597656 15.804542 -0.000069 -0.000478 -0.000467 df S 31.637210 18.659881 10.526163 -0.000036 -0.000347 0.000295 df Au 24.076855 16.909882 13.330354 0.000010 -0.000104 -0.000017 df Au 20.036171 21.661492 17.786276 0.002490 -0.000316 0.000453 df S 21.164548 24.305179 21.340640 -0.002301 0.001697 -0.001308 df Au 21.976106 19.550568 8.844672 -0.000285 0.002487 -0.000431 df S 24.843843 20.183116 5.326080 0.001591 -0.002438 0.001378 df Au 24.400060 11.707224 14.661131 -0.001743 0.001775 0.002241 df S 20.513387 28.391412 6.125581 0.000231 -0.000125 -0.000354 df S 21.164855 31.411659 16.252315 -0.000487 0.000354 -0.000851 df Au 19.763633 13.347310 13.269461 -0.000103 0.000062 -0.000049 df S 28.526264 10.618080 16.196049 0.000429 0.000426 -0.000449 df Au 23.420320 13.287995 9.531141 0.000844 -0.002739 -0.001823 df S 26.471830 12.912267 6.145266 0.000117 -0.000405 -0.000134 df S 28.486243 18.356504 20.569268 0.000190 0.000590 0.000234 df Au 16.226879 12.081749 16.916033 -0.001121 -0.003316 0.001764 df S 13.450857 10.770054 20.295266 0.000037 -0.000601 0.000246 df S 12.371593 8.032892 10.130653 -0.000375 0.000038 0.000885 df S 12.863636 30.069296 10.313869 0.000439 0.000427 0.000341 df Au 20.668913 16.386386 17.763844 -0.001710 -0.002231 0.000492 df S 22.326842 13.981026 21.277686 0.002609 0.000886 -0.001075 df Au 17.997832 16.006178 8.751363 0.002248 -0.001184 -0.000346 df S 17.173656 13.283420 5.159457 -0.000986 0.000199 0.000226 df Au 14.214971 24.528729 16.971987 -0.002314 0.001901 0.001338 df Au 11.838292 17.852729 9.378945 -0.003086 0.000138 -0.001395 df S 10.090913 15.493805 5.875855 -0.000428 0.000196 -0.000593 df S 14.340729 27.525699 20.413851 -0.000377 0.000211 0.000197 df Au 10.148499 12.652696 17.993954 0.000134 0.000245 -0.000209 df Au 11.214193 11.778095 8.036803 0.000281 0.000094 0.000178 df Au 17.715471 29.471734 18.276400 0.000026 -0.000128 -0.000090 df Au 16.697668 29.236400 8.237831 -0.000091 -0.000254 0.000105 df Au 28.509722 14.499387 18.356631 -0.000193 -0.000220 -0.000149 df Au 29.051932 15.773338 8.357007 0.000085 0.000091 0.000072 df Au 19.485316 10.037129 7.120421 0.000247 -0.000109 0.000019 df S 21.961632 6.756116 8.828475 -0.000581 0.000370 0.000557 df Au 20.806986 7.072592 13.106101 0.000073 0.000246 -0.000293 df Au 21.008131 10.244150 19.252202 -0.002700 -0.000130 0.001568 df S 19.788581 6.391526 17.377252 0.001455 0.000056 -0.001221 df Au 26.387179 23.856902 7.295983 -0.002238 0.002418 -0.002429 df S 28.030696 27.537116 9.184199 0.001254 -0.001691 0.001865 df Au 28.194396 26.434026 13.477597 -0.000136 0.000062 0.000036 df Au 25.133840 25.074835 19.488041 0.001714 -0.002617 0.001834 df S 29.149191 25.992683 17.793761 -0.000968 0.001271 -0.001681 df Au 11.069503 22.889902 7.025698 -0.000582 -0.003499 -0.001514 df S 6.962972 22.512186 8.699576 0.000551 0.001944 0.001543 df Au 7.719705 23.195000 13.020803 -0.000023 -0.000093 -0.000111 df Au 10.210434 21.225219 19.170982 0.001405 0.002761 0.002090 df S 7.495543 24.236622 17.330154 -0.000612 -0.001674 -0.001614 df Au 18.886668 18.887923 13.273623 -0.000286 0.000399 0.000215 df C 6.664136 15.802476 6.355925 0.000019 -0.000112 0.000358 df C 13.470343 5.930807 7.594631 0.000316 0.000005 -0.000009 df C 4.847695 15.991489 18.311020 0.000134 0.000277 -0.000062 df C 13.113837 7.353430 19.773005 0.000139 0.000049 -0.000256 df C 4.272997 23.366918 18.275752 -0.000005 0.000099 0.000108 df C 5.172044 25.287601 7.643942 -0.000094 -0.000063 -0.000344 df C 15.130124 20.920385 2.714048 0.000166 -0.000072 0.000108 df C 14.349213 19.951923 23.692553 -0.000083 0.000219 0.000124 df C 11.580093 29.539386 19.792462 -0.000056 -0.000158 -0.000219 df C 23.276982 32.295309 18.864264 0.000208 -0.000181 -0.000001 df C 22.487174 31.190046 6.704757 0.000121 -0.000004 0.000264 df C 10.505805 30.275299 7.776408 -0.000160 -0.000278 0.000173 df C 22.771620 21.433322 2.826996 -0.000227 0.000167 -0.000014 df C 31.349331 27.765852 8.203165 -0.000023 0.000371 -0.000200 df C 29.949487 29.203058 18.843288 0.000333 0.000102 0.000357 df C 21.875172 21.989439 23.838064 0.000034 -0.000131 0.000260 df C 31.640523 19.705308 20.027966 -0.000022 0.000137 -0.000405 df C 28.188514 8.232136 18.694646 -0.000050 0.000070 -0.000008 df C 27.926065 9.808943 6.704129 -0.000029 -0.000098 0.000189 df C 33.009945 20.648465 8.034684 -0.000048 0.000126 0.000277 df C 19.355064 14.476115 2.730383 -0.000173 0.000144 0.000021 df C 20.567676 3.771671 7.737305 0.000203 -0.000166 -0.000338 df C 22.080402 4.021087 18.456915 -0.000235 -0.000249 0.000134 df C 19.926676 14.448338 23.752133 -0.000137 -0.000097 0.000087 df H 5.721965 14.403889 5.148155 -0.000026 0.000019 -0.000069 df H 6.126090 17.724209 5.792592 0.000006 0.000126 -0.000014 df H 6.153435 15.494940 8.339011 -0.000058 -0.000096 -0.000084 df H 11.837638 5.408812 6.426468 -0.000026 0.000060 -0.000038 df H 14.247631 4.231246 8.493727 -0.000183 -0.000099 -0.000012 df H 14.916625 6.851031 6.429657 -0.000052 0.000006 -0.000018 df H 5.975136 17.197200 19.563206 -0.000018 -0.000061 0.000016 df H 3.979257 14.451716 19.395568 0.000023 -0.000038 0.000060 df H 3.362783 17.105125 17.385963 -0.000132 -0.000139 0.000014 df H 14.866027 6.451733 20.416846 -0.000053 -0.000067 0.000110 df H 12.809016 6.921487 17.771609 -0.000094 0.000025 0.000050 df H 11.507436 6.690403 20.905256 -0.000051 0.000011 0.000004 df H 4.139731 23.589516 20.333402 0.000016 0.000225 0.000038 df H 3.820712 21.424134 17.737397 0.000025 0.000019 0.000043 df H 2.974462 24.685993 17.340647 0.000118 0.000061 -0.000056 df H 3.278359 25.151437 8.479584 -0.000003 -0.000122 0.000118 df H 5.038361 25.201742 5.576577 -0.000024 -0.000144 0.000012 df H 6.077167 27.050220 8.229235 -0.000044 -0.000014 0.000055 df H 14.427722 19.110752 3.436277 -0.000114 0.000020 0.000006 df H 17.091562 20.722205 2.076176 0.000004 -0.000078 0.000024 df H 13.945754 21.566596 1.139274 0.000061 0.000013 -0.000040 df H 15.169780 21.718427 22.988553 0.000162 -0.000111 -0.000073 df H 15.836791 18.727471 24.457399 0.000016 -0.000010 -0.000056 df H 12.948624 20.352032 25.167750 0.000070 -0.000057 0.000009 df H 11.758489 31.247455 20.955412 0.000034 -0.000018 0.000034 df H 9.892009 28.470639 20.342302 -0.000021 0.000035 0.000078 df H 11.456253 30.047761 17.789470 0.000045 0.000111 0.000063 df H 22.359504 33.796396 19.962084 -0.000028 -0.000022 0.000049 df H 25.027804 33.022392 18.023381 -0.000044 0.000093 0.000007 df H 23.685069 30.670012 20.082618 -0.000081 0.000060 0.000046 df H 22.474763 31.717707 8.706831 -0.000064 0.000038 0.000003 df H 21.750804 32.747016 5.548879 -0.000035 0.000011 -0.000006 df H 24.421325 30.720358 6.126314 -0.000024 0.000044 -0.000074 df H 8.642784 30.394185 8.679780 -0.000007 0.000080 0.000018 df H 10.593388 28.623399 6.527737 0.000119 0.000108 -0.000088 df H 10.860537 32.009276 6.693342 -0.000010 0.000049 -0.000012 df H 21.739580 19.825289 2.024561 0.000002 0.000008 -0.000055 df H 23.959415 22.302916 1.366608 -0.000083 -0.000010 -0.000041 df H 21.448963 22.832374 3.588107 0.000042 -0.000104 0.000054 df H 31.387180 27.989201 6.141515 -0.000117 -0.000097 -0.000056 df H 32.420879 26.089013 8.755413 -0.000075 0.000085 0.000023 df H 32.151270 29.450837 9.107222 -0.000165 0.000002 0.000003 df H 28.506777 30.563721 18.266805 0.000044 -0.000173 -0.000012 df H 31.773115 29.699011 17.989265 -0.000035 -0.000080 -0.000162 df H 30.118273 29.166620 20.909583 -0.000020 -0.000153 -0.000018 df H 20.063391 21.240054 24.510198 0.000011 -0.000001 -0.000021 df H 22.845834 22.973908 25.383114 0.000037 -0.000044 -0.000110 df H 23.059745 20.450047 23.119213 -0.000045 -0.000057 -0.000093 df H 31.599114 21.675300 20.671704 0.000099 -0.000028 0.000199 df H 32.151769 19.644549 18.022718 -0.000002 -0.000054 0.000083 df H 32.999961 18.611808 21.149865 -0.000014 -0.000071 0.000003 df H 27.963508 6.392189 17.763891 0.000063 0.000003 -0.000020 df H 26.547719 8.626273 19.896734 0.000015 0.000004 -0.000034 df H 29.923096 8.226850 19.830822 0.000012 -0.000015 -0.000008 df H 28.380454 9.539468 8.705833 0.000127 0.000051 -0.000047 df H 29.649450 9.700218 5.556182 0.000010 -0.000023 -0.000038 df H 26.567952 8.365036 6.099892 -0.000020 0.000101 0.000082 df H 34.085375 22.155346 8.968570 0.000011 0.000009 -0.000053 df H 31.539278 21.464570 6.823178 -0.000014 -0.000060 -0.000083 df H 34.298595 19.481269 6.903724 0.000018 0.000048 0.000018 df H 21.249081 14.790716 3.506557 0.000008 -0.000020 -0.000002 df H 18.561240 16.256418 2.026285 -0.000010 -0.000008 -0.000029 df H 19.434527 13.088226 1.191441 0.000008 -0.000032 0.000050 df H 18.567963 3.639402 8.239530 0.000124 -0.000001 0.000023 df H 21.627433 2.229150 8.629747 0.000062 0.000059 -0.000014 df H 20.797125 3.686696 5.678187 0.000109 0.000185 -0.000005 df H 24.012156 4.543545 17.941630 -0.000113 -0.000024 -0.000004 df H 21.570623 2.216379 17.571384 -0.000081 0.000042 -0.000030 df H 21.910028 3.869452 20.518047 -0.000056 0.000118 0.000013 df H 20.192087 16.358634 24.510730 0.000004 0.000008 -0.000062 df H 20.251397 13.050358 25.248810 -0.000021 0.000041 -0.000000 df H 18.013635 14.240194 22.987642 0.000003 0.000112 -0.000059 df binding energy -20.8633150Ha -567.71993eV -13092.189kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4250201Ha Electrostatic = -1.7171177Ha Exchange-correlation = 7.3707103Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978098Ha ===================== Total DFT-D energy = -18979.0457251Ha Total Energy Binding E Time Iter Ef -18979.045725Ha -20.8633150Ha 9.2m 14 Df binding energy extrapolated to T=0K -20.8633150 Ha -567.71993 eV Evaluating last optimization step: Predicted energy change = -0.602E-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 8.341976 9.783849 9.364420 2 S 6.764313 9.620854 11.188316 3 Au 8.952879 11.231633 4.653983 4 S 7.984052 12.364507 2.744517 5 Au 9.538465 12.892724 7.049292 6 Au 11.806823 14.438276 7.813219 7 Au 6.908538 13.644150 6.248157 8 Au 7.704785 8.149251 6.969022 9 Au 5.215650 9.357832 7.646876 10 Au 8.420807 5.503061 6.200035 11 Au 12.305974 11.875384 7.082187 12 Au 13.767086 10.603388 9.060734 13 Au 11.420472 13.563757 5.087651 14 Au 14.706937 10.887820 6.348644 15 Au 7.208557 11.067312 7.002241 16 S 3.602182 7.724747 8.363403 17 S 16.741691 9.874384 5.570206 18 Au 12.740923 8.948324 7.054120 19 Au 10.602685 11.462768 9.412092 20 S 11.199796 12.861747 11.292981 21 Au 11.629254 10.345715 4.680399 22 S 13.146795 10.680445 2.818440 23 Au 12.911956 6.195196 7.758336 24 S 10.855217 15.024088 3.241518 25 S 11.199959 16.622334 8.600355 26 Au 10.458464 7.063092 7.021896 27 S 15.095449 5.618846 8.570580 28 Au 12.393500 7.031704 5.043662 29 S 14.008289 6.832877 3.251935 30 S 15.074271 9.713844 10.884788 31 Au 8.586895 6.393386 8.951579 32 S 7.117887 5.699267 10.739792 33 S 6.546765 4.250824 5.360911 34 S 6.807143 15.911986 5.457865 35 Au 10.937517 8.671302 9.400222 36 S 11.814856 7.398440 11.259667 37 Au 9.524042 8.470105 4.631022 38 S 9.087907 7.029283 2.730267 39 Au 7.522239 12.980044 8.981189 40 Au 6.264554 9.447258 4.963124 41 S 5.339881 8.198968 3.109369 42 S 7.588787 14.565973 10.802545 43 Au 5.370354 6.695518 9.521990 44 Au 5.934295 6.232699 4.252893 45 Au 9.374624 15.595770 9.671454 46 Au 8.836026 15.471237 4.359273 47 Au 15.086695 7.672745 9.713911 48 Au 15.373620 8.346891 4.422338 49 Au 10.311185 5.311420 3.767964 50 S 11.621595 3.575183 4.671828 51 Au 11.010583 3.742655 6.935450 52 Au 11.117024 5.420970 10.187827 53 S 10.471666 3.382250 9.195646 54 Au 13.963494 12.624529 3.860868 55 S 14.833205 14.572014 4.860069 56 Au 14.919832 13.988284 7.132037 57 Au 13.300255 13.269031 10.312627 58 S 15.425088 13.754735 9.416053 59 Au 5.857729 12.112815 3.717839 60 S 3.684646 11.912936 4.603617 61 Au 4.085092 12.274265 6.890312 62 Au 5.403129 11.231902 10.144847 63 S 3.966471 12.825468 9.170722 64 Au 9.994394 9.995058 7.024099 65 C 3.526509 8.362310 3.363410 66 C 7.128199 3.138448 4.018906 67 C 2.565290 8.462331 9.689775 68 C 6.939543 3.891268 10.463424 69 C 2.261173 12.365240 9.671112 70 C 2.736928 13.381622 4.045000 71 C 8.006517 11.070591 1.436212 72 C 7.593276 10.558103 12.537559 73 C 6.127921 15.631570 10.473720 74 C 12.317648 17.089941 9.982539 75 C 11.899700 16.505062 3.548004 76 C 5.559432 16.020998 4.115098 77 C 12.050223 11.342025 1.495982 78 C 16.589351 14.693056 4.340928 79 C 15.848586 15.453593 9.971439 80 C 11.575843 11.636310 12.614560 81 C 16.743444 10.427600 10.598343 82 C 14.916719 4.356259 9.892780 83 C 14.777837 5.190669 3.547672 84 C 17.468110 10.926697 4.251772 85 C 10.242259 7.660430 1.444856 86 C 10.883945 1.995882 4.094406 87 C 11.684446 2.127868 9.766979 88 C 10.544743 7.645731 12.569087 89 H 3.027933 7.622210 2.724286 90 H 3.241787 9.379248 3.065308 91 H 3.256258 8.199569 4.412815 92 H 6.264208 2.862220 3.400741 93 H 7.539522 2.239079 4.494687 94 H 7.893538 3.625409 3.402428 95 H 3.161906 9.100367 10.352403 96 H 2.105732 7.647519 10.263692 97 H 1.779508 9.051642 9.200255 98 H 7.866763 3.414110 10.804130 99 H 6.778239 3.662693 9.404331 100 H 6.089473 3.540409 11.062585 101 H 2.190651 12.483034 10.759973 102 H 2.021834 11.337164 9.386226 103 H 1.574017 13.063265 9.176275 104 H 1.734833 13.309567 4.487203 105 H 2.666186 13.336187 2.950997 106 H 3.215898 14.314360 4.354724 107 H 7.634822 10.112974 1.818400 108 H 9.044465 10.965719 1.098665 109 H 7.379775 11.412551 0.602878 110 H 8.027502 11.492897 12.165018 111 H 8.380469 9.910151 12.942298 112 H 6.852117 10.769832 13.318200 113 H 6.222324 16.535441 11.089127 114 H 5.234626 15.066013 10.764683 115 H 6.062388 15.900590 9.413782 116 H 11.832140 17.884283 10.563480 117 H 13.244143 17.474697 9.537562 118 H 12.533599 16.229871 10.627264 119 H 11.893132 16.784288 4.607457 120 H 11.510030 17.328975 2.936340 121 H 12.923209 16.256513 3.241906 122 H 4.573565 16.083910 4.593142 123 H 5.605780 15.146851 3.454329 124 H 5.747149 16.938580 3.541964 125 H 11.504090 10.491091 1.071351 126 H 12.678776 11.802195 0.723178 127 H 11.350302 12.082372 1.898744 128 H 16.609380 14.811248 3.249950 129 H 17.156390 13.805711 4.633165 130 H 17.013719 15.584712 4.819334 131 H 15.085137 16.173625 9.666377 132 H 16.813609 15.716040 9.519509 133 H 15.937904 15.434310 11.064875 134 H 10.617090 11.239753 12.970238 135 H 12.089495 12.157269 13.432165 136 H 12.202691 10.821699 12.234161 137 H 16.721531 11.470075 10.938995 138 H 17.013983 10.395448 9.537211 139 H 17.462827 9.848945 11.192027 140 H 14.797651 3.382601 9.400246 141 H 14.048448 4.564827 10.528898 142 H 15.834621 4.353462 10.494019 143 H 15.018289 5.048069 4.606928 144 H 15.689813 5.133134 2.940205 145 H 14.059155 4.426586 3.227924 146 H 18.037203 11.724104 4.745963 147 H 16.689867 11.358561 3.610671 148 H 18.150035 10.309044 3.653293 149 H 11.244529 7.826910 1.855590 150 H 9.822185 8.602526 1.072264 151 H 10.284309 6.925991 0.630483 152 H 9.825743 1.925889 4.360171 153 H 11.444745 1.179616 4.566665 154 H 11.005365 1.950916 3.004767 155 H 12.706686 2.404340 9.494302 156 H 11.414682 1.172857 9.298376 157 H 11.594287 2.047626 10.857683 158 H 10.685192 8.656616 12.970519 159 H 10.716578 6.905952 13.361095 160 H 9.532405 7.535586 12.164536 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.532E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.125252 Norm of Displacement of Cartesian Coordinates: 0.168957 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -18979.0457251 -0.0000844 0.000838 0.028557 Step 21 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.844217E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.838242E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.285569E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647448Ha -20.4650375Ha 1.52E-02 9.3m 1 Ef -18978.640348Ha -20.4579383Ha 1.19E-02 9.3m 2 Ef -18978.648576Ha -20.4661661Ha 2.44E-03 9.3m 3 Ef -18978.647940Ha -20.4655303Ha 1.18E-03 9.4m 4 Ef -18978.647850Ha -20.4654400Ha 8.18E-04 9.4m 5 Ef -18978.647813Ha -20.4654032Ha 5.46E-04 9.4m 6 Ef -18978.647815Ha -20.4654046Ha 9.09E-05 9.4m 7 Ef -18978.647835Ha -20.4654251Ha 3.90E-05 9.4m 8 Ef -18978.647839Ha -20.4654293Ha 1.78E-05 9.5m 9 Ef -18978.647841Ha -20.4654306Ha 1.08E-05 9.5m 10 Ef -18978.647842Ha -20.4654317Ha 6.08E-06 9.5m 11 Ef -18978.647843Ha -20.4654329Ha 2.09E-06 9.5m 12 Ef -18978.647843Ha -20.4654333Ha 9.15E-07 9.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16397Ha -4.462eV Energy of Lowest Unoccupied Molecular Orbital: -0.11360Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.765567 18.488670 17.701131 -0.000574 0.002434 0.000886 df S 12.779945 18.182880 21.143355 -0.000361 -0.002389 -0.001489 df Au 16.916217 21.221991 8.797703 -0.001586 -0.001559 -0.000996 df S 15.084809 23.358677 5.187390 0.001065 0.002239 0.000967 df Au 18.025584 24.363837 13.325241 -0.000036 0.000070 0.000341 df Au 22.312027 27.285549 14.765801 -0.000905 -0.001857 0.002465 df Au 13.055952 25.780391 11.809196 0.001815 -0.002539 -0.001710 df Au 14.558449 15.401944 13.171634 0.000003 -0.000204 -0.000073 df Au 9.853682 17.685738 14.453072 0.002391 0.000603 0.002221 df Au 15.916976 10.403899 11.718115 0.001865 0.003765 -0.002495 df Au 23.251589 22.441344 13.388360 -0.000119 -0.000520 -0.000514 df Au 26.013927 20.037855 17.124381 0.003372 0.000765 0.001661 df Au 21.578967 25.628839 9.614007 0.002299 0.002400 -0.001105 df Au 27.786831 20.574748 11.996720 -0.003719 -0.000475 -0.001938 df Au 13.622598 20.912674 13.239439 0.000305 0.000065 0.000078 df S 6.808858 14.599875 15.810314 0.000009 -0.000343 -0.000227 df S 31.628952 18.661227 10.521054 -0.000182 -0.000223 0.000034 df Au 24.075442 16.911316 13.331717 0.000046 -0.000054 -0.000042 df Au 20.034396 21.659168 17.792489 0.002400 -0.000501 0.000500 df S 21.168342 24.307871 21.339865 -0.002146 0.001452 -0.001209 df Au 21.972103 19.554490 8.846222 -0.000506 0.002421 -0.000470 df S 24.836766 20.191506 5.326907 0.001310 -0.002168 0.001133 df Au 24.401064 11.708474 14.661557 -0.001581 0.001750 0.002342 df S 20.512689 28.385199 6.119941 0.000227 0.000152 -0.000328 df S 21.163188 31.409912 16.258774 -0.000441 0.000305 -0.000549 df Au 19.765609 13.352181 13.273914 -0.000056 0.000147 0.000070 df S 28.523848 10.617774 16.196722 0.000234 0.000597 -0.000257 df Au 23.417689 13.291838 9.530591 0.000776 -0.002644 -0.001825 df S 26.465052 12.917672 6.139402 0.000295 -0.000313 -0.000146 df S 28.485328 18.352670 20.568489 0.000374 0.000444 0.000123 df Au 16.227498 12.084185 16.916831 -0.001115 -0.003260 0.001669 df S 13.451270 10.769145 20.295383 -0.000099 -0.000666 0.000199 df S 12.378858 8.037793 10.128488 -0.000203 0.000121 0.000555 df S 12.866518 30.061773 10.308531 0.000426 0.000229 0.000028 df Au 20.665887 16.387652 17.768416 -0.001835 -0.002099 0.000486 df S 22.321913 13.979219 21.279027 0.002295 0.000835 -0.001062 df Au 18.000731 16.007966 8.752673 0.002325 -0.000944 -0.000382 df S 17.180913 13.282957 5.161934 -0.000840 0.000303 0.000082 df Au 14.216269 24.527539 16.975160 -0.002255 0.001868 0.001270 df Au 11.839512 17.857050 9.380669 -0.003061 0.000175 -0.001419 df S 10.098745 15.495550 5.875284 -0.000408 -0.000075 -0.000516 df S 14.339919 27.524845 20.416313 -0.000366 0.000414 0.000011 df Au 10.148966 12.653971 17.997559 0.000085 0.000335 -0.000229 df Au 11.220650 11.782183 8.037682 0.000356 0.000080 0.000266 df Au 17.715120 29.470300 18.282475 0.000022 -0.000177 -0.000061 df Au 16.699401 29.230422 8.234882 -0.000228 -0.000277 0.000202 df Au 28.508659 14.499125 18.352079 -0.000295 -0.000379 -0.000287 df Au 29.044287 15.775000 8.355054 0.000113 0.000196 0.000197 df Au 19.485156 10.031179 7.122306 0.000075 -0.000070 -0.000025 df S 21.964429 6.748507 8.826208 -0.000463 0.000070 0.000419 df Au 20.810741 7.074320 13.104200 0.000043 0.000221 -0.000245 df Au 21.010349 10.242116 19.253125 -0.002636 -0.000102 0.001631 df S 19.794249 6.390860 17.375199 0.001594 -0.000073 -0.001163 df Au 26.387976 23.861179 7.296018 -0.002207 0.002298 -0.002457 df S 28.036208 27.538662 9.186289 0.001421 -0.001622 0.001822 df Au 28.193180 26.433540 13.478976 -0.000120 0.000089 -0.000030 df Au 25.136445 25.080350 19.488782 0.001548 -0.002487 0.001838 df S 29.152578 25.999038 17.795220 -0.000785 0.001404 -0.001566 df Au 11.065962 22.892638 7.023832 -0.000520 -0.003365 -0.001531 df S 6.959074 22.520624 8.697703 0.000382 0.002172 0.001420 df Au 7.720551 23.196507 13.019640 -0.000001 -0.000084 -0.000126 df Au 10.205997 21.224362 19.171175 0.001364 0.002643 0.002097 df S 7.490296 24.234525 17.330056 -0.000868 -0.001723 -0.001432 df Au 18.885426 18.888185 13.277324 -0.000301 0.000357 0.000245 df C 6.671282 15.809156 6.346964 -0.000003 0.000003 0.000243 df C 13.474855 5.935144 7.594286 0.000308 0.000188 0.000275 df C 4.848607 15.990965 18.315355 0.000251 0.000334 -0.000393 df C 13.119463 7.352773 19.771157 0.000206 0.000121 -0.000280 df C 4.270069 23.357821 18.269341 0.000462 0.000109 0.000138 df C 5.176488 25.301042 7.648420 0.000195 -0.000347 -0.000306 df C 15.129151 20.910987 2.720179 0.000222 0.000195 0.000388 df C 14.341376 19.952689 23.694571 -0.000367 0.000088 -0.000092 df C 11.577828 29.534636 19.794814 -0.000077 -0.000471 -0.000209 df C 23.276457 32.296390 18.866430 0.000122 -0.000288 -0.000330 df C 22.491366 31.180550 6.690275 0.000071 -0.000262 0.000267 df C 10.510839 30.270629 7.771716 -0.000095 -0.000370 0.000528 df C 22.764933 21.441719 2.831890 0.000110 -0.000030 0.000372 df C 31.356756 27.757448 8.215827 -0.000454 0.000252 -0.000077 df C 29.947120 29.212956 18.832690 0.000186 -0.000229 0.000311 df C 21.873984 21.996715 23.839819 0.000021 0.000220 -0.000074 df C 31.636750 19.708601 20.033194 -0.000182 0.000251 -0.000257 df C 28.184465 8.236412 18.698004 0.000037 0.000333 -0.000109 df C 27.915995 9.810411 6.685715 0.000023 -0.000106 0.000232 df C 33.003169 20.645544 8.029183 -0.000173 0.000062 0.000576 df C 19.369179 14.469474 2.738784 -0.000355 -0.000027 0.000403 df C 20.561928 3.764915 7.748766 0.000359 0.000139 -0.000121 df C 22.088136 4.021537 18.446907 -0.000542 0.000087 0.000033 df C 19.923229 14.443006 23.752965 0.000139 -0.000260 -0.000138 df H 5.729550 14.415760 5.132864 -0.000025 0.000066 -0.000115 df H 6.137491 17.733052 5.788097 -0.000010 0.000034 0.000042 df H 6.155895 15.497485 8.328305 -0.000036 -0.000078 -0.000038 df H 11.842052 5.415311 6.424988 -0.000023 0.000024 -0.000071 df H 14.248085 4.233369 8.492791 -0.000227 -0.000134 -0.000024 df H 14.922677 6.852607 6.428915 -0.000086 0.000016 -0.000054 df H 5.974229 17.196930 19.569035 -0.000005 -0.000131 0.000091 df H 3.982492 14.450216 19.400786 0.000026 -0.000039 0.000122 df H 3.361320 17.101752 17.390994 -0.000134 -0.000199 0.000020 df H 14.872772 6.453962 20.415924 -0.000054 -0.000046 0.000146 df H 12.815834 6.920878 17.769545 -0.000121 0.000016 0.000048 df H 11.513821 6.686121 20.902469 -0.000048 -0.000018 0.000004 df H 4.129420 23.596165 20.324580 0.000047 0.000283 -0.000012 df H 3.826465 21.409265 17.744254 -0.000092 0.000018 0.000003 df H 2.966831 24.661964 17.319344 0.000019 0.000008 -0.000147 df H 3.285830 25.176579 8.493067 -0.000031 -0.000066 0.000140 df H 5.032269 25.214268 5.581741 -0.000030 -0.000143 0.000019 df H 6.090982 27.060599 8.228094 -0.000106 -0.000017 0.000089 df H 14.441806 19.097933 3.448221 -0.000121 -0.000016 -0.000047 df H 17.088430 20.723449 2.072812 0.000001 -0.000092 0.000014 df H 13.933645 21.545975 1.149290 0.000040 -0.000034 -0.000065 df H 15.155947 21.724024 22.995410 0.000228 -0.000117 -0.000051 df H 15.835628 18.733068 24.454694 0.000077 0.000018 -0.000042 df H 12.941473 20.343770 25.172993 0.000079 -0.000057 0.000032 df H 11.756795 31.246388 20.952571 0.000015 0.000050 0.000040 df H 9.891056 28.467270 20.350766 0.000018 0.000092 0.000131 df H 11.451576 30.038887 17.790897 0.000133 0.000159 0.000057 df H 22.357484 33.794192 19.967833 -0.000012 -0.000011 0.000097 df H 25.023804 33.030001 18.023823 -0.000050 0.000139 0.000012 df H 23.690840 30.672031 20.084278 -0.000119 0.000072 0.000115 df H 22.488444 31.709428 8.692057 -0.000059 0.000072 -0.000012 df H 21.752434 32.738937 5.537708 -0.000013 0.000054 0.000004 df H 24.422229 30.709308 6.102514 -0.000048 0.000067 -0.000136 df H 8.647580 30.400080 8.673124 0.000008 0.000111 0.000002 df H 10.593336 28.616758 6.525129 0.000175 0.000149 -0.000167 df H 10.872765 32.000202 6.683541 -0.000014 0.000063 -0.000073 df H 21.725985 19.835442 2.034371 -0.000026 -0.000006 -0.000073 df H 23.952008 22.304722 1.366796 -0.000084 0.000006 -0.000055 df H 21.446560 22.846953 3.589946 -0.000036 -0.000046 0.000016 df H 31.402496 28.001024 6.156603 -0.000038 -0.000010 -0.000042 df H 32.419530 26.070899 8.755331 0.000015 0.000085 0.000038 df H 32.167694 29.429498 9.135779 -0.000076 -0.000029 -0.000023 df H 28.495985 30.569066 18.266494 0.000136 -0.000065 -0.000050 df H 31.760637 29.717166 17.962061 -0.000111 0.000003 -0.000207 df H 30.136126 29.181635 20.897494 0.000011 -0.000134 -0.000013 df H 20.059494 21.260480 24.520262 -0.000016 -0.000041 -0.000005 df H 22.855620 22.976742 25.380899 0.000051 -0.000107 -0.000046 df H 23.046099 20.446458 23.123450 -0.000078 -0.000118 -0.000010 df H 31.591643 21.675256 20.686325 0.000077 -0.000070 0.000203 df H 32.147995 19.657670 18.027450 0.000026 -0.000096 0.000044 df H 32.999165 18.612028 21.148690 0.000039 -0.000088 -0.000034 df H 27.945767 6.396518 17.770623 0.000001 -0.000046 0.000008 df H 26.549750 8.637748 19.906291 -0.000026 -0.000055 -0.000030 df H 29.923547 8.222800 19.827216 0.000025 -0.000052 -0.000023 df H 28.378028 9.534948 8.684902 0.000109 0.000027 -0.000056 df H 29.634069 9.701531 5.529679 -0.000016 -0.000032 -0.000079 df H 26.552833 8.370101 6.083522 -0.000045 0.000036 0.000067 df H 34.095993 22.140812 8.961726 0.000037 -0.000017 -0.000051 df H 31.533429 21.476325 6.826353 0.000010 -0.000091 -0.000133 df H 34.276565 19.472050 6.887033 0.000001 0.000032 -0.000066 df H 21.261201 14.786750 3.518829 0.000027 -0.000033 -0.000061 df H 18.578026 16.248009 2.026260 -0.000003 0.000027 -0.000069 df H 19.455970 13.078692 1.202471 0.000066 -0.000021 -0.000009 df H 18.564491 3.635044 8.261258 0.000084 -0.000055 -0.000018 df H 21.624067 2.222415 8.638432 0.000050 0.000052 -0.000037 df H 20.778623 3.673650 5.688410 0.000052 0.000147 -0.000019 df H 24.018521 4.536040 17.917143 0.000018 -0.000099 -0.000040 df H 21.568912 2.215088 17.570067 -0.000077 0.000014 -0.000014 df H 21.932757 3.874008 20.509566 0.000015 0.000093 0.000020 df H 20.178170 16.357462 24.504927 -0.000072 0.000045 -0.000049 df H 20.255812 13.052413 25.254954 -0.000016 0.000053 0.000032 df H 18.009865 14.224300 22.992009 -0.000018 0.000160 -0.000026 df binding energy -20.8633917Ha -567.72202eV -13092.237kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4566089Ha Electrostatic = -1.6887926Ha Exchange-correlation = 7.3740459Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979584Ha ===================== Total DFT-D energy = -18979.0458018Ha Total Energy Binding E Time Iter Ef -18979.045802Ha -20.8633917Ha 9.7m 14 Df binding energy extrapolated to T=0K -20.8633917 Ha -567.72202 eV Evaluating last optimization step: Predicted energy change = -0.532E-04 Ha Actual energy change = -0.767E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.342779 9.783783 9.367035 2 S 6.762856 9.621966 11.188582 3 Au 8.951676 11.230194 4.655544 4 S 7.982537 12.360879 2.745049 5 Au 9.538728 12.892787 7.051414 6 Au 11.807016 14.438891 7.813725 7 Au 6.908912 13.642396 6.249157 8 Au 7.704000 8.150358 6.970129 9 Au 5.214344 9.358890 7.648236 10 Au 8.422901 5.505506 6.200959 11 Au 12.304211 11.875448 7.084815 12 Au 13.765977 10.603576 9.061832 13 Au 11.419098 13.562197 5.087513 14 Au 14.704158 10.887688 6.348391 15 Au 7.208768 11.066511 7.006009 16 S 3.603093 7.725921 8.366458 17 S 16.737320 9.875096 5.567502 18 Au 12.740175 8.949083 7.054841 19 Au 10.601746 11.461538 9.415380 20 S 11.201804 12.863171 11.292570 21 Au 11.627136 10.347790 4.681219 22 S 13.143050 10.684885 2.818878 23 Au 12.912487 6.195858 7.758562 24 S 10.854847 15.020800 3.238533 25 S 11.199077 16.621409 8.603772 26 Au 10.459510 7.065670 7.024253 27 S 15.094170 5.618684 8.570936 28 Au 12.392108 7.033738 5.043372 29 S 14.004703 6.835738 3.248832 30 S 15.073787 9.711815 10.884376 31 Au 8.587222 6.394675 8.952001 32 S 7.118105 5.698786 10.739854 33 S 6.550610 4.253417 5.359765 34 S 6.808668 15.908005 5.455040 35 Au 10.935916 8.671972 9.402641 36 S 11.812248 7.397484 11.260376 37 Au 9.525577 8.471051 4.631715 38 S 9.091748 7.029038 2.731578 39 Au 7.522925 12.979415 8.982868 40 Au 6.265200 9.449544 4.964036 41 S 5.344026 8.199892 3.109067 42 S 7.588358 14.565521 10.803847 43 Au 5.370601 6.696193 9.523898 44 Au 5.937712 6.234863 4.253358 45 Au 9.374438 15.595011 9.674669 46 Au 8.836943 15.468073 4.357712 47 Au 15.086133 7.672606 9.711502 48 Au 15.369575 8.347771 4.421304 49 Au 10.311101 5.308271 3.768962 50 S 11.623075 3.571156 4.670628 51 Au 11.012570 3.743569 6.934444 52 Au 11.118198 5.419894 10.188315 53 S 10.474665 3.381897 9.194559 54 Au 13.963916 12.626792 3.860886 55 S 14.836123 14.572832 4.861175 56 Au 14.919188 13.988027 7.132767 57 Au 13.301634 13.271950 10.313019 58 S 15.426880 13.758098 9.416825 59 Au 5.855855 12.114263 3.716852 60 S 3.682583 11.917401 4.602626 61 Au 4.085540 12.275063 6.889697 62 Au 5.400781 11.231449 10.144949 63 S 3.963694 12.824358 9.170670 64 Au 9.993737 9.995197 7.026057 65 C 3.530291 8.365845 3.358669 66 C 7.130586 3.140743 4.018723 67 C 2.565772 8.462054 9.692069 68 C 6.942521 3.890920 10.462446 69 C 2.259623 12.360426 9.667719 70 C 2.739279 13.388735 4.047370 71 C 8.006002 11.065618 1.439457 72 C 7.589130 10.558508 12.538627 73 C 6.126723 15.629056 10.474964 74 C 12.317371 17.090514 9.983685 75 C 11.901918 16.500037 3.540341 76 C 5.562096 16.018527 4.112615 77 C 12.046684 11.346469 1.498572 78 C 16.593281 14.688609 4.347628 79 C 15.847333 15.458830 9.965830 80 C 11.575214 11.640160 12.615489 81 C 16.741447 10.429343 10.601110 82 C 14.914577 4.358522 9.894557 83 C 14.772509 5.191446 3.537928 84 C 17.464525 10.925151 4.248861 85 C 10.249728 7.656916 1.449302 86 C 10.880904 1.992307 4.100470 87 C 11.688538 2.128106 9.761683 88 C 10.542919 7.642910 12.569528 89 H 3.031947 7.628492 2.716195 90 H 3.247821 9.383927 3.062929 91 H 3.257559 8.200916 4.407149 92 H 6.266544 2.865659 3.399957 93 H 7.539762 2.240202 4.494192 94 H 7.896740 3.626244 3.402035 95 H 3.161426 9.100223 10.355487 96 H 2.107444 7.646725 10.266454 97 H 1.778734 9.049858 9.202918 98 H 7.870332 3.415290 10.803642 99 H 6.781847 3.662371 9.403238 100 H 6.092852 3.538143 11.061110 101 H 2.185195 12.486553 10.755305 102 H 2.024878 11.329295 9.389855 103 H 1.569979 13.050549 9.165002 104 H 1.738786 13.322872 4.494338 105 H 2.662962 13.342816 2.953730 106 H 3.223209 14.319852 4.354120 107 H 7.642275 10.106191 1.824720 108 H 9.042808 10.966377 1.096885 109 H 7.373367 11.401639 0.608178 110 H 8.020182 11.495859 12.168647 111 H 8.379853 9.913113 12.940867 112 H 6.848333 10.765460 13.320974 113 H 6.221428 16.534876 11.087623 114 H 5.234121 15.064231 10.769162 115 H 6.059913 15.895894 9.414538 116 H 11.831071 17.883116 10.566522 117 H 13.242027 17.478724 9.537797 118 H 12.536653 16.230940 10.628142 119 H 11.900372 16.779907 4.599638 120 H 11.510892 17.324699 2.930429 121 H 12.923687 16.250666 3.229311 122 H 4.576102 16.087029 4.589619 123 H 5.605752 15.143336 3.452949 124 H 5.753619 16.933777 3.536777 125 H 11.496896 10.496464 1.076543 126 H 12.674857 11.803151 0.723277 127 H 11.349031 12.090087 1.899717 128 H 16.617485 14.817504 3.257934 129 H 17.155676 13.796126 4.633122 130 H 17.022411 15.573420 4.834446 131 H 15.079426 16.176453 9.666212 132 H 16.807006 15.725647 9.505113 133 H 15.947351 15.442256 11.058477 134 H 10.615027 11.250561 12.975564 135 H 12.094673 12.158768 13.430993 136 H 12.195471 10.819800 12.236403 137 H 16.717577 11.470052 10.946732 138 H 17.011986 10.402391 9.539716 139 H 17.462406 9.849061 11.191405 140 H 14.788263 3.384892 9.403809 141 H 14.049523 4.570899 10.533955 142 H 15.834859 4.351318 10.492111 143 H 15.017006 5.045677 4.595852 144 H 15.681674 5.133829 2.926180 145 H 14.051154 4.429267 3.219261 146 H 18.042823 11.716413 4.742341 147 H 16.686772 11.364782 3.612351 148 H 18.138377 10.304165 3.644461 149 H 11.250943 7.824811 1.862084 150 H 9.831068 8.598076 1.072251 151 H 10.295656 6.920946 0.636320 152 H 9.823906 1.923582 4.371669 153 H 11.442964 1.176051 4.571261 154 H 10.995574 1.944012 3.010177 155 H 12.710054 2.400369 9.481344 156 H 11.413777 1.172174 9.297679 157 H 11.606315 2.050037 10.853195 158 H 10.677828 8.655996 12.967449 159 H 10.718914 6.907040 13.364346 160 H 9.530410 7.527175 12.166847 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.527E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.133754 Norm of Displacement of Cartesian Coordinates: 0.174603 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -18979.0458018 -0.0000767 0.000790 0.031082 Step 22 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.766965E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.790328E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.310817E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647408Ha -20.4649975Ha 1.52E-02 9.7m 1 Ef -18978.640297Ha -20.4578869Ha 1.19E-02 9.7m 2 Ef -18978.648504Ha -20.4660936Ha 2.43E-03 9.7m 3 Ef -18978.647889Ha -20.4654790Ha 1.17E-03 9.8m 4 Ef -18978.647799Ha -20.4653888Ha 8.10E-04 9.8m 5 Ef -18978.647764Ha -20.4653543Ha 5.50E-04 9.8m 6 Ef -18978.647766Ha -20.4653555Ha 9.11E-05 9.8m 7 Ef -18978.647786Ha -20.4653760Ha 3.90E-05 9.8m 8 Ef -18978.647790Ha -20.4653802Ha 1.79E-05 9.9m 9 Ef -18978.647791Ha -20.4653814Ha 1.09E-05 9.9m 10 Ef -18978.647793Ha -20.4653825Ha 5.99E-06 9.9m 11 Ef -18978.647794Ha -20.4653837Ha 2.09E-06 9.9m 12 Ef -18978.647794Ha -20.4653842Ha 9.14E-07 9.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16397Ha -4.462eV Energy of Lowest Unoccupied Molecular Orbital: -0.11357Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766521 18.487922 17.705508 -0.000288 0.002431 0.000738 df S 12.775772 18.183830 21.144259 -0.000336 -0.002268 -0.001357 df Au 16.913290 21.219812 8.802551 -0.001399 -0.001779 -0.000915 df S 15.081783 23.352042 5.188286 0.000976 0.002097 0.000868 df Au 18.026164 24.363711 13.328693 -0.000026 0.000024 0.000361 df Au 22.312639 27.286764 14.765716 -0.000907 -0.001890 0.002469 df Au 13.057739 25.777352 11.809626 0.001906 -0.002422 -0.001731 df Au 14.557205 15.404182 13.174547 0.000023 -0.000122 -0.000054 df Au 9.852013 17.687346 14.456125 0.002385 0.000577 0.002284 df Au 15.920499 10.407928 11.720232 0.001798 0.003816 -0.002448 df Au 23.247305 22.441813 13.392962 -0.000207 -0.000571 -0.000445 df Au 26.010721 20.038641 17.126549 0.003311 0.000726 0.001638 df Au 21.575268 25.625681 9.612981 0.002224 0.002313 -0.001178 df Au 27.780195 20.573866 11.994614 -0.003742 -0.000672 -0.001996 df Au 13.622711 20.911370 13.246543 0.000351 -0.000050 0.000202 df S 6.809121 14.602600 15.815276 0.000098 -0.000233 -0.000075 df S 31.621938 18.664001 10.515999 -0.000309 -0.000111 -0.000140 df Au 24.073009 16.913226 13.333582 0.000044 0.000040 -0.000069 df Au 20.031794 21.657434 17.798746 0.002295 -0.000732 0.000456 df S 21.171545 24.311735 21.340382 -0.001965 0.001297 -0.001069 df Au 21.967834 19.558124 8.849777 -0.000712 0.002345 -0.000418 df S 24.829744 20.199376 5.329776 0.001054 -0.002016 0.000942 df Au 24.401370 11.710361 14.663366 -0.001443 0.001753 0.002460 df S 20.509203 28.378311 6.113882 0.000208 0.000389 -0.000266 df S 21.162081 31.408024 16.265233 -0.000428 0.000223 -0.000303 df Au 19.766818 13.357066 13.279320 0.000006 0.000270 0.000185 df S 28.521301 10.614205 16.196430 0.000087 0.000739 -0.000166 df Au 23.413645 13.296331 9.530656 0.000700 -0.002507 -0.001859 df S 26.456799 12.926040 6.134422 0.000493 -0.000257 -0.000080 df S 28.482680 18.346097 20.566976 0.000539 0.000269 -0.000010 df Au 16.227422 12.086473 16.918684 -0.001115 -0.003188 0.001613 df S 13.449944 10.769134 20.295668 -0.000239 -0.000705 0.000087 df S 12.385588 8.040546 10.126061 -0.000094 0.000206 0.000254 df S 12.867124 30.055576 10.303547 0.000410 0.000040 -0.000190 df Au 20.663268 16.389645 17.772579 -0.001968 -0.001929 0.000386 df S 22.317844 13.978728 21.281313 0.002069 0.000775 -0.001027 df Au 18.002430 16.009971 8.755396 0.002395 -0.000679 -0.000361 df S 17.187017 13.284232 5.163830 -0.000867 0.000430 -0.000023 df Au 14.218902 24.525912 16.978716 -0.002174 0.001832 0.001251 df Au 11.841662 17.860933 9.382705 -0.003018 0.000181 -0.001459 df S 10.108907 15.496204 5.875706 -0.000394 -0.000342 -0.000341 df S 14.341333 27.522547 20.419863 -0.000312 0.000527 -0.000178 df Au 10.147956 12.655929 18.001191 0.000073 0.000449 -0.000216 df Au 11.228067 11.784663 8.038581 0.000437 0.000088 0.000330 df Au 17.716283 29.468099 18.289244 0.000038 -0.000224 -0.000024 df Au 16.699584 29.225095 8.232870 -0.000335 -0.000307 0.000282 df Au 28.506608 14.496183 18.347477 -0.000419 -0.000465 -0.000354 df Au 29.036202 15.778016 8.354357 0.000105 0.000279 0.000301 df Au 19.485078 10.026608 7.124024 -0.000103 -0.000016 -0.000085 df S 21.967710 6.740058 8.822472 -0.000156 -0.000222 0.000137 df Au 20.815163 7.071036 13.103198 0.000007 0.000101 -0.000132 df Au 21.012196 10.241388 19.254653 -0.002557 -0.000057 0.001699 df S 19.799658 6.389564 17.375862 0.001571 -0.000178 -0.000993 df Au 26.388285 23.867006 7.296436 -0.002151 0.002171 -0.002494 df S 28.042631 27.544009 9.185493 0.001447 -0.001373 0.001594 df Au 28.195098 26.437273 13.479685 -0.000056 0.000140 -0.000076 df Au 25.138133 25.085406 19.489658 0.001348 -0.002362 0.001867 df S 29.156043 26.005530 17.798286 -0.000541 0.001421 -0.001268 df Au 11.061936 22.894088 7.021765 -0.000440 -0.003196 -0.001588 df S 6.953102 22.526813 8.694223 0.000192 0.002175 0.001124 df Au 7.716547 23.200339 13.018904 -0.000053 -0.000048 -0.000109 df Au 10.202405 21.224989 19.171181 0.001326 0.002529 0.002121 df S 7.485095 24.236144 17.332188 -0.000993 -0.001611 -0.001129 df Au 18.883646 18.888679 13.281774 -0.000314 0.000324 0.000273 df C 6.680415 15.814225 6.335483 -0.000043 0.000115 0.000032 df C 13.480247 5.937550 7.593447 0.000147 0.000285 0.000425 df C 4.847564 15.991656 18.319019 0.000256 0.000228 -0.000543 df C 13.124529 7.352171 19.772877 0.000165 0.000111 -0.000180 df C 4.268318 23.347127 18.267550 0.000749 0.000132 0.000091 df C 5.183100 25.315117 7.649097 0.000401 -0.000536 -0.000144 df C 15.128101 20.902121 2.724731 0.000164 0.000371 0.000501 df C 14.331508 19.952101 23.698283 -0.000469 -0.000074 -0.000272 df C 11.577093 29.528892 19.799972 -0.000058 -0.000566 -0.000108 df C 23.276634 32.297181 18.869229 -0.000017 -0.000262 -0.000508 df C 22.493406 31.171014 6.671764 -0.000032 -0.000376 0.000162 df C 10.515600 30.267681 7.764574 0.000020 -0.000283 0.000666 df C 22.759823 21.448285 2.835733 0.000372 -0.000211 0.000586 df C 31.365673 27.747336 8.223557 -0.000725 0.000042 0.000080 df C 29.942118 29.223048 18.826702 -0.000033 -0.000481 0.000146 df C 21.872700 22.005448 23.843617 0.000014 0.000466 -0.000360 df C 31.631266 19.710177 20.039691 -0.000235 0.000227 0.000004 df C 28.180224 8.237079 18.700955 0.000133 0.000445 -0.000171 df C 27.905966 9.814942 6.662301 0.000071 -0.000095 0.000180 df C 32.998722 20.641641 8.021215 -0.000198 -0.000043 0.000648 df C 19.383177 14.466114 2.746712 -0.000389 -0.000184 0.000604 df C 20.552924 3.758982 7.757228 0.000401 0.000419 0.000130 df C 22.098351 4.023895 18.441826 -0.000635 0.000398 -0.000071 df C 19.921157 14.438923 23.756038 0.000339 -0.000292 -0.000304 df H 5.740607 14.424250 5.116123 -0.000012 0.000103 -0.000125 df H 6.150860 17.739630 5.778952 -0.000016 -0.000049 0.000111 df H 6.159286 15.500189 8.315097 0.000003 -0.000065 0.000019 df H 11.848163 5.418074 6.422938 -0.000006 0.000003 -0.000090 df H 14.252221 4.235425 8.492389 -0.000197 -0.000121 -0.000024 df H 14.929844 6.853252 6.428684 -0.000054 0.000006 -0.000044 df H 5.972045 17.197943 19.573607 0.000007 -0.000113 0.000109 df H 3.981663 14.450776 19.404444 0.000035 -0.000021 0.000150 df H 3.360386 17.102204 17.394370 -0.000094 -0.000187 0.000021 df H 14.880007 6.458389 20.418548 -0.000037 -0.000001 0.000119 df H 12.823573 6.918429 17.771170 -0.000082 -0.000000 0.000024 df H 11.520131 6.681953 20.903753 -0.000029 -0.000037 -0.000000 df H 4.121562 23.596171 20.320989 0.000052 0.000281 -0.000052 df H 3.837477 21.392885 17.753288 -0.000143 0.000031 0.000020 df H 2.957381 24.635932 17.307059 -0.000059 -0.000049 -0.000175 df H 3.294306 25.206063 8.499901 -0.000056 -0.000015 0.000088 df H 5.030369 25.227442 5.582925 -0.000041 -0.000115 0.000010 df H 6.110245 27.069953 8.222452 -0.000129 -0.000016 0.000066 df H 14.458448 19.085106 3.459070 -0.000062 -0.000061 -0.000070 df H 17.085119 20.727673 2.067188 0.000011 -0.000094 0.000023 df H 13.920040 21.525810 1.159072 0.000037 -0.000068 -0.000076 df H 15.138220 21.729444 23.004931 0.000214 -0.000077 -0.000010 df H 15.832007 18.737653 24.454781 0.000107 0.000029 -0.000003 df H 12.930712 20.333678 25.178566 0.000064 -0.000021 0.000037 df H 11.756108 31.244154 20.952516 -0.000019 0.000090 0.000030 df H 9.892515 28.461229 20.361748 0.000048 0.000099 0.000118 df H 11.446324 30.027732 17.794930 0.000160 0.000146 0.000034 df H 22.356410 33.791613 19.974251 0.000004 0.000001 0.000107 df H 25.020769 33.036251 18.024608 -0.000036 0.000120 0.000018 df H 23.698036 30.672710 20.084955 -0.000099 0.000044 0.000132 df H 22.501408 31.701737 8.673039 -0.000013 0.000061 -0.000013 df H 21.751698 32.729966 5.521746 0.000010 0.000076 0.000025 df H 24.420782 30.696790 6.075190 -0.000055 0.000065 -0.000143 df H 8.651574 30.406976 8.662972 0.000017 0.000062 -0.000010 df H 10.592840 28.610569 6.521776 0.000159 0.000130 -0.000177 df H 10.885721 31.992619 6.671805 -0.000029 0.000065 -0.000085 df H 21.714236 19.843114 2.044442 -0.000051 -0.000018 -0.000057 df H 23.948045 22.303041 1.366599 -0.000068 0.000035 -0.000038 df H 21.445766 22.860782 3.588746 -0.000118 0.000022 -0.000020 df H 31.417329 28.010553 6.166882 0.000033 0.000116 -0.000018 df H 32.416965 26.049427 8.749487 0.000065 0.000072 -0.000002 df H 32.188373 29.405719 9.158072 0.000024 -0.000035 -0.000054 df H 28.481978 30.574121 18.271272 0.000168 0.000046 -0.000053 df H 31.747029 29.736548 17.943444 -0.000117 0.000053 -0.000162 df H 30.149457 29.195592 20.890037 0.000084 -0.000091 0.000003 df H 20.055904 21.282114 24.532628 -0.000042 -0.000069 0.000012 df H 22.864538 22.982605 25.380215 0.000059 -0.000129 0.000027 df H 23.033565 20.445465 23.129783 -0.000110 -0.000160 0.000057 df H 31.579969 21.673917 20.700687 0.000026 -0.000085 0.000136 df H 32.143152 19.670160 18.033575 0.000028 -0.000054 -0.000019 df H 32.996833 18.612279 21.149984 0.000074 -0.000080 -0.000076 df H 27.926910 6.397512 17.777165 -0.000082 -0.000073 0.000038 df H 26.552510 8.647118 19.916099 -0.000056 -0.000090 -0.000015 df H 29.924058 8.215303 19.822668 0.000027 -0.000064 -0.000026 df H 28.375149 9.530477 8.658681 0.000078 0.000013 -0.000041 df H 29.619122 9.709463 5.498597 -0.000049 -0.000027 -0.000109 df H 26.539272 8.377993 6.059376 -0.000053 -0.000038 0.000056 df H 34.108696 22.125426 8.952172 0.000026 -0.000017 -0.000022 df H 31.530064 21.487408 6.827476 0.000028 -0.000071 -0.000129 df H 34.256664 19.460459 6.869595 -0.000012 0.000012 -0.000110 df H 21.272513 14.786545 3.532012 0.000034 -0.000011 -0.000091 df H 18.594071 16.242999 2.027093 0.000001 0.000051 -0.000083 df H 19.477407 13.073208 1.212535 0.000094 0.000008 -0.000068 df H 18.557728 3.634129 8.279921 0.000037 -0.000091 -0.000071 df H 21.616052 2.214856 8.643054 0.000069 0.000030 -0.000087 df H 20.756891 3.661668 5.695637 0.000012 0.000064 -0.000055 df H 24.026357 4.533227 17.898143 0.000093 -0.000147 -0.000073 df H 21.572012 2.214599 17.574734 -0.000094 -0.000035 0.000034 df H 21.956353 3.881157 20.505818 0.000046 0.000034 0.000020 df H 20.166034 16.357125 24.501911 -0.000120 0.000067 -0.000018 df H 20.262869 13.055061 25.262352 -0.000014 0.000042 0.000044 df H 18.007412 14.208160 22.999398 -0.000032 0.000141 0.000014 df binding energy -20.8634704Ha -567.72416eV -13092.287kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4819522Ha Electrostatic = -1.6652220Ha Exchange-correlation = 7.3758678Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980862Ha ===================== Total DFT-D energy = -18979.0458804Ha Total Energy Binding E Time Iter Ef -18979.045880Ha -20.8634704Ha 10.1m 14 Df binding energy extrapolated to T=0K -20.8634704 Ha -567.72416 eV Evaluating last optimization step: Predicted energy change = -0.527E-04 Ha Actual energy change = -0.787E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343284 9.783387 9.369351 2 S 6.760648 9.622469 11.189060 3 Au 8.950128 11.229041 4.658109 4 S 7.980936 12.357369 2.745523 5 Au 9.539035 12.892721 7.053241 6 Au 11.807340 14.439533 7.813680 7 Au 6.909858 13.640787 6.249385 8 Au 7.703341 8.151542 6.971670 9 Au 5.213461 9.359740 7.649852 10 Au 8.424765 5.507638 6.202080 11 Au 12.301944 11.875696 7.087250 12 Au 13.764281 10.603992 9.062980 13 Au 11.417140 13.560526 5.086971 14 Au 14.700646 10.887221 6.347276 15 Au 7.208828 11.065821 7.009768 16 S 3.603231 7.727363 8.369084 17 S 16.733609 9.876564 5.564827 18 Au 12.738888 8.950094 7.055828 19 Au 10.600369 11.460621 9.418691 20 S 11.203499 12.865216 11.292844 21 Au 11.624877 10.349714 4.683101 22 S 13.139335 10.689049 2.820396 23 Au 12.912649 6.196856 7.759519 24 S 10.853003 15.017156 3.235327 25 S 11.198491 16.620411 8.607191 26 Au 10.460150 7.068255 7.027114 27 S 15.092823 5.616795 8.570782 28 Au 12.389967 7.036115 5.043406 29 S 14.000335 6.840166 3.246197 30 S 15.072385 9.708336 10.883575 31 Au 8.587182 6.395886 8.952982 32 S 7.117404 5.698780 10.740005 33 S 6.554171 4.254874 5.358481 34 S 6.808989 15.904726 5.452402 35 Au 10.934530 8.673027 9.404844 36 S 11.810094 7.397224 11.261586 37 Au 9.526476 8.472112 4.633156 38 S 9.094977 7.029713 2.732581 39 Au 7.524319 12.978554 8.984750 40 Au 6.266338 9.451599 4.965114 41 S 5.349403 8.200238 3.109290 42 S 7.589107 14.564305 10.805726 43 Au 5.370067 6.697229 9.525820 44 Au 5.941637 6.236175 4.253834 45 Au 9.375053 15.593846 9.678251 46 Au 8.837039 15.465254 4.356647 47 Au 15.085047 7.671050 9.709067 48 Au 15.365297 8.349367 4.420936 49 Au 10.311059 5.305852 3.769871 50 S 11.624811 3.566685 4.668651 51 Au 11.014910 3.741831 6.933914 52 Au 11.119175 5.419509 10.189123 53 S 10.477528 3.381212 9.194910 54 Au 13.964079 12.629876 3.861108 55 S 14.839521 14.575662 4.860754 56 Au 14.920203 13.990003 7.133142 57 Au 13.302527 13.274625 10.313483 58 S 15.428714 13.761534 9.418447 59 Au 5.853725 12.115030 3.715758 60 S 3.679423 11.920676 4.600785 61 Au 4.083421 12.277091 6.889307 62 Au 5.398880 11.231780 10.144952 63 S 3.960942 12.825215 9.171799 64 Au 9.992795 9.995459 7.028412 65 C 3.535123 8.368528 3.352593 66 C 7.133439 3.142016 4.018279 67 C 2.565220 8.462420 9.694007 68 C 6.945202 3.890602 10.463356 69 C 2.258696 12.354767 9.666771 70 C 2.742778 13.396183 4.047728 71 C 8.005446 11.060926 1.441865 72 C 7.583908 10.558197 12.540591 73 C 6.126334 15.626016 10.477694 74 C 12.317464 17.090932 9.985166 75 C 11.902998 16.494990 3.530545 76 C 5.564616 16.016967 4.108836 77 C 12.043980 11.349944 1.500605 78 C 16.597999 14.683258 4.351719 79 C 15.844686 15.464171 9.962662 80 C 11.574534 11.644781 12.617499 81 C 16.738545 10.430176 10.604548 82 C 14.912332 4.358875 9.896119 83 C 14.767201 5.193844 3.525538 84 C 17.462172 10.923086 4.244644 85 C 10.257136 7.655138 1.453498 86 C 10.876139 1.989168 4.104949 87 C 11.693944 2.129354 9.758994 88 C 10.541823 7.640749 12.571154 89 H 3.037798 7.632984 2.707336 90 H 3.254895 9.387408 3.058090 91 H 3.259354 8.202347 4.400160 92 H 6.269778 2.867122 3.398873 93 H 7.541951 2.241290 4.493979 94 H 7.900533 3.626585 3.401913 95 H 3.160270 9.100760 10.357907 96 H 2.107005 7.647021 10.268389 97 H 1.778240 9.050097 9.204704 98 H 7.874161 3.417632 10.805030 99 H 6.785943 3.661075 9.404098 100 H 6.096191 3.535937 11.061790 101 H 2.181037 12.486556 10.753404 102 H 2.030706 11.320627 9.394636 103 H 1.564979 13.036774 9.158501 104 H 1.743272 13.338474 4.497954 105 H 2.661957 13.349787 2.954356 106 H 3.233402 14.324802 4.351134 107 H 7.651081 10.099403 1.830461 108 H 9.041056 10.968612 1.093909 109 H 7.366168 11.390968 0.613355 110 H 8.010801 11.498726 12.173685 111 H 8.377937 9.915539 12.940913 112 H 6.842638 10.760119 13.323923 113 H 6.221065 16.533694 11.087594 114 H 5.234894 15.061034 10.774973 115 H 6.057134 15.889992 9.416671 116 H 11.830503 17.881752 10.569918 117 H 13.240421 17.482031 9.538212 118 H 12.540461 16.231299 10.628501 119 H 11.907232 16.775837 4.589575 120 H 11.510503 17.319952 2.921982 121 H 12.922921 16.244042 3.214852 122 H 4.578216 16.090679 4.584247 123 H 5.605490 15.140061 3.451175 124 H 5.760476 16.929765 3.530567 125 H 11.490679 10.500524 1.081872 126 H 12.672760 11.802261 0.723173 127 H 11.348611 12.097405 1.899082 128 H 16.625334 14.822546 3.263373 129 H 17.154319 13.784763 4.630029 130 H 17.033353 15.560837 4.846243 131 H 15.072013 16.179128 9.668741 132 H 16.799804 15.735903 9.495262 133 H 15.954406 15.449642 11.054531 134 H 10.613127 11.262010 12.982107 135 H 12.099392 12.161871 13.430631 136 H 12.188838 10.819274 12.239754 137 H 16.711400 11.469343 10.954332 138 H 17.009424 10.409000 9.542957 139 H 17.461172 9.849194 11.192089 140 H 14.778284 3.385417 9.407271 141 H 14.050983 4.575858 10.539145 142 H 15.835130 4.347351 10.489704 143 H 15.015482 5.043311 4.581976 144 H 15.673764 5.138027 2.909732 145 H 14.043978 4.433443 3.206484 146 H 18.049545 11.708271 4.737285 147 H 16.684991 11.370647 3.612944 148 H 18.127846 10.298031 3.635233 149 H 11.256929 7.824702 1.869060 150 H 9.839559 8.595425 1.072691 151 H 10.307000 6.918044 0.641646 152 H 9.820327 1.923098 4.381545 153 H 11.438722 1.172051 4.573707 154 H 10.984074 1.937671 3.014002 155 H 12.714201 2.398880 9.471289 156 H 11.415417 1.171915 9.300149 157 H 11.618801 2.053820 10.851212 158 H 10.671406 8.655818 12.965853 159 H 10.722649 6.908441 13.368261 160 H 9.529112 7.518635 12.170757 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.501E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.130455 Norm of Displacement of Cartesian Coordinates: 0.158282 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -18979.0458804 -0.0000787 0.000907 0.029947 Step 23 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.786538E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.906834E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.299466E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647510Ha -20.4651000Ha 1.52E-02 10.1m 1 Ef -18978.640292Ha -20.4578815Ha 1.19E-02 10.1m 2 Ef -18978.648489Ha -20.4660787Ha 2.42E-03 10.2m 3 Ef -18978.647887Ha -20.4654766Ha 1.17E-03 10.2m 4 Ef -18978.647798Ha -20.4653877Ha 8.10E-04 10.2m 5 Ef -18978.647764Ha -20.4653540Ha 5.55E-04 10.2m 6 Ef -18978.647765Ha -20.4653547Ha 9.12E-05 10.2m 7 Ef -18978.647785Ha -20.4653751Ha 3.89E-05 10.3m 8 Ef -18978.647789Ha -20.4653791Ha 1.80E-05 10.3m 9 Ef -18978.647790Ha -20.4653804Ha 1.09E-05 10.3m 10 Ef -18978.647792Ha -20.4653815Ha 6.12E-06 10.3m 11 Ef -18978.647793Ha -20.4653827Ha 2.12E-06 10.3m 12 Ef -18978.647793Ha -20.4653832Ha 9.19E-07 10.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16402Ha -4.463eV Energy of Lowest Unoccupied Molecular Orbital: -0.11356Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766795 18.486537 17.709006 -0.000008 0.002418 0.000515 df S 12.770984 18.183452 21.145891 -0.000415 -0.002295 -0.001198 df Au 16.910426 21.218335 8.808719 -0.001241 -0.001974 -0.000693 df S 15.079708 23.346145 5.188584 0.000941 0.002095 0.000798 df Au 18.026968 24.363369 13.331035 0.000014 -0.000053 0.000342 df Au 22.313465 27.288419 14.763920 -0.000909 -0.001975 0.002412 df Au 13.060168 25.775161 11.808761 0.002007 -0.002343 -0.001746 df Au 14.556519 15.405988 13.178058 0.000046 0.000013 -0.000033 df Au 9.851007 17.687980 14.458280 0.002458 0.000572 0.002271 df Au 15.923130 10.410097 11.723059 0.001797 0.003867 -0.002362 df Au 23.242945 22.442900 13.396890 -0.000343 -0.000570 -0.000407 df Au 26.007660 20.040103 17.128548 0.003254 0.000717 0.001646 df Au 21.571644 25.623348 9.611786 0.002130 0.002231 -0.001206 df Au 27.773601 20.573092 11.992124 -0.003813 -0.000839 -0.002037 df Au 13.622257 20.910493 13.252550 0.000394 -0.000181 0.000271 df S 6.807559 14.604376 15.817411 0.000166 -0.000181 -0.000066 df S 31.617769 18.667941 10.512531 -0.000371 -0.000035 -0.000151 df Au 24.070013 16.915163 13.336149 -0.000006 0.000143 -0.000095 df Au 20.028568 21.656865 17.804420 0.002200 -0.000965 0.000328 df S 21.173337 24.316707 21.342432 -0.001793 0.001295 -0.000929 df Au 21.964287 19.560167 8.855025 -0.000861 0.002262 -0.000294 df S 24.824459 20.204350 5.334521 0.000920 -0.002025 0.000883 df Au 24.401249 11.712093 14.665848 -0.001401 0.001791 0.002519 df S 20.504808 28.372474 6.108825 0.000176 0.000500 -0.000203 df S 21.161699 31.407233 16.269335 -0.000459 0.000134 -0.000205 df Au 19.767230 13.360735 13.285323 0.000087 0.000384 0.000270 df S 28.519895 10.607905 16.194874 0.000037 0.000770 -0.000214 df Au 23.409234 13.299913 9.532130 0.000641 -0.002394 -0.001902 df S 26.448810 12.934805 6.132270 0.000635 -0.000273 0.000036 df S 28.479967 18.338681 20.564812 0.000629 0.000118 -0.000112 df Au 16.226414 12.087312 16.921257 -0.001118 -0.003123 0.001592 df S 13.446685 10.768625 20.295627 -0.000338 -0.000703 -0.000051 df S 12.390606 8.039900 10.124347 -0.000093 0.000247 0.000091 df S 12.865628 30.052075 10.299734 0.000387 -0.000074 -0.000230 df Au 20.661840 16.392427 17.776310 -0.002090 -0.001747 0.000224 df S 22.315704 13.980425 21.285218 0.002011 0.000718 -0.000971 df Au 18.002593 16.011536 8.759432 0.002445 -0.000445 -0.000288 df S 17.191196 13.287719 5.164262 -0.001062 0.000532 -0.000062 df Au 14.221973 24.524928 16.981463 -0.002093 0.001792 0.001257 df Au 11.843877 17.863403 9.385124 -0.002985 0.000159 -0.001490 df S 10.118799 15.495586 5.877608 -0.000376 -0.000503 -0.000144 df S 14.343832 27.520615 20.422909 -0.000232 0.000507 -0.000299 df Au 10.145512 12.656715 18.002913 0.000102 0.000527 -0.000172 df Au 11.234890 11.784578 8.039568 0.000489 0.000111 0.000338 df Au 17.717993 29.466708 18.293916 0.000064 -0.000243 0.000011 df Au 16.698792 29.221596 8.231829 -0.000369 -0.000323 0.000310 df Au 28.504862 14.491236 18.343996 -0.000513 -0.000424 -0.000315 df Au 29.029440 15.781651 8.355398 0.000064 0.000306 0.000341 df Au 19.485333 10.025481 7.125535 -0.000225 0.000062 -0.000121 df S 21.969620 6.732841 8.818444 0.000240 -0.000438 -0.000185 df Au 20.819048 7.066337 13.103636 -0.000022 -0.000010 0.000018 df Au 21.013807 10.243100 19.256644 -0.002486 0.000007 0.001726 df S 19.804756 6.388589 17.379361 0.001393 -0.000235 -0.000782 df Au 26.388084 23.872206 7.298077 -0.002110 0.002056 -0.002502 df S 28.049891 27.550972 9.181970 0.001344 -0.001012 0.001239 df Au 28.199413 26.443222 13.479571 0.000006 0.000169 -0.000096 df Au 25.138038 25.088656 19.489540 0.001149 -0.002294 0.001886 df S 29.158674 26.011000 17.802385 -0.000304 0.001335 -0.000867 df Au 11.059014 22.893554 7.020506 -0.000336 -0.003054 -0.001646 df S 6.946460 22.530134 8.689562 0.000023 0.001944 0.000742 df Au 7.710377 23.205085 13.018283 -0.000129 -0.000005 -0.000066 df Au 10.200856 21.226733 19.170066 0.001325 0.002443 0.002125 df S 7.480646 24.240543 17.335430 -0.000959 -0.001363 -0.000801 df Au 18.881691 18.889241 13.286642 -0.000323 0.000308 0.000298 df C 6.689218 15.815356 6.326173 -0.000074 0.000166 -0.000161 df C 13.485176 5.937561 7.591641 -0.000096 0.000257 0.000377 df C 4.844535 15.991269 18.321307 0.000151 0.000004 -0.000446 df C 13.126146 7.350638 19.776053 0.000031 0.000032 -0.000003 df C 4.267208 23.335670 18.268564 0.000724 0.000146 -0.000010 df C 5.191026 25.328579 7.646705 0.000428 -0.000557 0.000070 df C 15.125637 20.894499 2.726343 0.000017 0.000358 0.000392 df C 14.322504 19.950828 23.702835 -0.000338 -0.000199 -0.000335 df C 11.577714 29.525534 19.805722 -0.000004 -0.000387 0.000037 df C 23.276610 32.297962 18.872194 -0.000154 -0.000116 -0.000454 df C 22.492891 31.164365 6.655213 -0.000141 -0.000300 -0.000008 df C 10.519871 30.266891 7.755494 0.000136 -0.000059 0.000526 df C 22.757577 21.451525 2.837896 0.000443 -0.000293 0.000543 df C 31.375695 27.736802 8.224803 -0.000673 -0.000178 0.000205 df C 29.934466 29.231827 18.826785 -0.000252 -0.000544 -0.000062 df C 21.872653 22.014740 23.849295 -0.000007 0.000496 -0.000462 df C 31.626930 19.708499 20.044149 -0.000157 0.000083 0.000252 df C 28.178151 8.233274 18.702259 0.000191 0.000337 -0.000165 df C 27.897818 9.821148 6.642042 0.000082 -0.000070 0.000059 df C 32.997030 20.637508 8.012010 -0.000127 -0.000142 0.000454 df C 19.394829 14.467482 2.751897 -0.000244 -0.000267 0.000529 df C 20.540403 3.755645 7.761057 0.000313 0.000528 0.000291 df C 22.110752 4.028235 18.442044 -0.000460 0.000536 -0.000129 df C 19.919828 14.438298 23.760861 0.000376 -0.000179 -0.000333 df H 5.752368 14.426159 5.103847 0.000005 0.000114 -0.000097 df H 6.162290 17.741314 5.769645 -0.000010 -0.000075 0.000163 df H 6.162934 15.500695 8.304422 0.000033 -0.000062 0.000050 df H 11.853890 5.417043 6.420710 0.000013 0.000004 -0.000085 df H 14.259197 4.236677 8.491102 -0.000102 -0.000066 -0.000013 df H 14.935829 6.853393 6.428084 0.000028 -0.000017 0.000005 df H 5.968810 17.197210 19.576580 0.000011 -0.000018 0.000060 df H 3.976961 14.450300 19.404883 0.000046 0.000006 0.000128 df H 3.359599 17.104501 17.396228 -0.000032 -0.000103 0.000019 df H 14.883738 6.461493 20.422200 -0.000009 0.000042 0.000042 df H 12.828387 6.914568 17.774271 0.000008 -0.000015 -0.000009 df H 11.522742 6.678280 20.906806 -0.000003 -0.000034 -0.000008 df H 4.115669 23.588947 20.321145 0.000016 0.000231 -0.000060 df H 3.851975 21.376597 17.760685 -0.000098 0.000042 0.000086 df H 2.947718 24.611444 17.302608 -0.000083 -0.000079 -0.000137 df H 3.303312 25.236010 8.501232 -0.000067 0.000016 -0.000010 df H 5.032273 25.240205 5.580827 -0.000047 -0.000068 -0.000015 df H 6.132871 27.077324 8.213990 -0.000102 -0.000005 -0.000003 df H 14.473250 19.074080 3.467210 0.000050 -0.000081 -0.000042 df H 17.079978 20.733110 2.057830 0.000022 -0.000069 0.000039 df H 13.904342 21.509260 1.167678 0.000050 -0.000069 -0.000068 df H 15.120458 21.734080 23.014335 0.000123 -0.000008 0.000029 df H 15.828074 18.740908 24.456515 0.000088 0.000019 0.000042 df H 12.920075 20.323987 25.183950 0.000028 0.000034 0.000021 df H 11.757583 31.243466 20.953767 -0.000047 0.000077 0.000011 df H 9.895397 28.456865 20.372628 0.000050 0.000049 0.000042 df H 11.440834 30.018358 17.799547 0.000108 0.000077 0.000003 df H 22.355024 33.789285 19.980068 0.000015 0.000008 0.000073 df H 25.018632 33.040739 18.026378 -0.000005 0.000043 0.000027 df H 23.703932 30.672147 20.084383 -0.000029 -0.000007 0.000090 df H 22.509623 31.696426 8.656072 0.000055 0.000008 -0.000004 df H 21.748343 32.722865 5.506653 0.000018 0.000066 0.000051 df H 24.417798 30.687441 6.052815 -0.000038 0.000042 -0.000093 df H 8.654530 30.414974 8.649910 0.000013 -0.000048 -0.000010 df H 10.592443 28.605314 6.518296 0.000082 0.000065 -0.000116 df H 10.898866 31.987152 6.658880 -0.000050 0.000055 -0.000037 df H 21.706116 19.846984 2.053248 -0.000060 -0.000024 -0.000016 df H 23.948817 22.297157 1.365906 -0.000044 0.000063 -0.000001 df H 21.448029 22.871464 3.585261 -0.000155 0.000065 -0.000041 df H 31.429495 28.015637 6.170249 0.000036 0.000217 0.000003 df H 32.414707 26.027786 8.738503 0.000057 0.000049 -0.000087 df H 32.210091 29.383178 9.170708 0.000082 -0.000002 -0.000054 df H 28.465047 30.576991 18.281309 0.000130 0.000096 -0.000012 df H 31.733227 29.754912 17.936259 -0.000040 0.000058 -0.000059 df H 30.155213 29.205584 20.888962 0.000170 -0.000037 0.000016 df H 20.054718 21.302169 24.546895 -0.000052 -0.000061 0.000032 df H 22.873265 22.991535 25.380594 0.000054 -0.000106 0.000067 df H 23.025116 20.448045 23.136521 -0.000111 -0.000151 0.000069 df H 31.569995 21.670549 20.709587 -0.000031 -0.000067 0.000036 df H 32.139297 19.677021 18.037788 0.000002 0.000047 -0.000073 df H 32.994513 18.610523 21.151599 0.000072 -0.000056 -0.000103 df H 27.912081 6.394584 17.780997 -0.000150 -0.000053 0.000054 df H 26.557630 8.651850 19.924350 -0.000060 -0.000075 0.000011 df H 29.926599 8.204839 19.816579 0.000017 -0.000049 -0.000020 df H 28.371762 9.527811 8.636157 0.000052 0.000016 -0.000008 df H 29.607856 9.720796 5.473319 -0.000072 -0.000014 -0.000117 df H 26.529612 8.386684 6.036295 -0.000045 -0.000078 0.000052 df H 34.122168 22.111568 8.940596 -0.000000 -0.000001 0.000017 df H 31.528754 21.496295 6.827216 0.000032 -0.000007 -0.000068 df H 34.240976 19.448173 6.853587 -0.000013 -0.000002 -0.000095 df H 21.281083 14.791367 3.543145 0.000023 0.000041 -0.000078 df H 18.606320 16.242747 2.027380 0.000002 0.000057 -0.000067 df H 19.495399 13.072895 1.219666 0.000075 0.000039 -0.000096 df H 18.547055 3.638409 8.292178 0.000008 -0.000087 -0.000112 df H 21.602354 2.208302 8.642915 0.000107 0.000001 -0.000135 df H 20.734372 3.654526 5.698496 0.000001 -0.000013 -0.000094 df H 24.035478 4.536698 17.886934 0.000071 -0.000154 -0.000097 df H 21.580883 2.215714 17.583623 -0.000121 -0.000077 0.000094 df H 21.978636 3.890365 20.507009 0.000030 -0.000025 0.000012 df H 20.156755 16.359528 24.501299 -0.000115 0.000061 0.000012 df H 20.269804 13.059994 25.270490 -0.000013 0.000016 0.000033 df H 18.006182 14.195733 23.007502 -0.000035 0.000061 0.000040 df binding energy -20.8635479Ha -567.72626eV -13092.335kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4953619Ha Electrostatic = -1.6514556Ha Exchange-correlation = 7.3755120Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981647Ha ===================== Total DFT-D energy = -18979.0459579Ha Total Energy Binding E Time Iter Ef -18979.045958Ha -20.8635479Ha 10.5m 14 Df binding energy extrapolated to T=0K -20.8635479 Ha -567.72626 eV Evaluating last optimization step: Predicted energy change = -0.501E-04 Ha Actual energy change = -0.775E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343428 9.782654 9.371202 2 S 6.758114 9.622269 11.189923 3 Au 8.948612 11.228259 4.661373 4 S 7.979838 12.354248 2.745680 5 Au 9.539461 12.892540 7.054480 6 Au 11.807777 14.440409 7.812730 7 Au 6.911143 13.639628 6.248927 8 Au 7.702978 8.152498 6.973528 9 Au 5.212928 9.360076 7.650992 10 Au 8.426157 5.508786 6.203576 11 Au 12.299637 11.876271 7.089329 12 Au 13.762661 10.604766 9.064037 13 Au 11.415223 13.559292 5.086338 14 Au 14.697157 10.886811 6.345959 15 Au 7.208588 11.065356 7.012947 16 S 3.602405 7.728303 8.370214 17 S 16.731403 9.878649 5.562992 18 Au 12.737302 8.951119 7.057186 19 Au 10.598662 11.460319 9.421693 20 S 11.204447 12.867847 11.293929 21 Au 11.623000 10.350794 4.685877 22 S 13.136538 10.691682 2.822907 23 Au 12.912585 6.197773 7.760833 24 S 10.850677 15.014067 3.232651 25 S 11.198289 16.619992 8.609361 26 Au 10.460367 7.070196 7.030290 27 S 15.092079 5.613461 8.569958 28 Au 12.387633 7.038011 5.044186 29 S 13.996107 6.844804 3.245057 30 S 15.070950 9.704412 10.882430 31 Au 8.586649 6.396330 8.954344 32 S 7.115679 5.698511 10.739983 33 S 6.556826 4.254532 5.357574 34 S 6.808197 15.902873 5.450385 35 Au 10.933775 8.674499 9.406818 36 S 11.808962 7.398122 11.263653 37 Au 9.526562 8.472940 4.635292 38 S 9.097189 7.031558 2.732810 39 Au 7.525944 12.978033 8.986203 40 Au 6.267510 9.452906 4.966394 41 S 5.354638 8.199911 3.110296 42 S 7.590429 14.563282 10.807338 43 Au 5.368774 6.697645 9.526731 44 Au 5.945248 6.236130 4.254356 45 Au 9.375958 15.593111 9.680723 46 Au 8.836620 15.463403 4.356096 47 Au 15.084123 7.668432 9.707224 48 Au 15.361718 8.351290 4.421486 49 Au 10.311194 5.305256 3.770671 50 S 11.625822 3.562866 4.666520 51 Au 11.016966 3.739344 6.934146 52 Au 11.120028 5.420415 10.190177 53 S 10.480225 3.380696 9.196762 54 Au 13.963972 12.632627 3.861976 55 S 14.843363 14.579346 4.858890 56 Au 14.922487 13.993150 7.133082 57 Au 13.302477 13.276345 10.313421 58 S 15.430106 13.764428 9.420617 59 Au 5.852178 12.114747 3.715092 60 S 3.675908 11.922433 4.598318 61 Au 4.080156 12.279602 6.888978 62 Au 5.398060 11.232703 10.144362 63 S 3.958587 12.827543 9.173514 64 Au 9.991761 9.995756 7.030988 65 C 3.539782 8.369126 3.347667 66 C 7.136048 3.142022 4.017323 67 C 2.563618 8.462215 9.695218 68 C 6.946058 3.889790 10.465037 69 C 2.258109 12.348705 9.667308 70 C 2.746973 13.403307 4.046462 71 C 8.004142 11.056893 1.442718 72 C 7.579143 10.557523 12.543000 73 C 6.126662 15.624240 10.480737 74 C 12.317452 17.091346 9.986735 75 C 11.902726 16.491472 3.521787 76 C 5.566876 16.016549 4.104031 77 C 12.042791 11.351658 1.501750 78 C 16.603303 14.677683 4.352378 79 C 15.840637 15.468817 9.962706 80 C 11.574509 11.649698 12.620503 81 C 16.736250 10.429289 10.606907 82 C 14.911236 4.356861 9.896809 83 C 14.762890 5.197128 3.514817 84 C 17.461276 10.920899 4.239773 85 C 10.263302 7.655862 1.456241 86 C 10.869513 1.987402 4.106975 87 C 11.700506 2.131650 9.759109 88 C 10.541119 7.640418 12.573706 89 H 3.044022 7.633995 2.700840 90 H 3.260943 9.388299 3.053165 91 H 3.261284 8.202614 4.394511 92 H 6.272808 2.866575 3.397694 93 H 7.545642 2.241953 4.493298 94 H 7.903700 3.626659 3.401596 95 H 3.158558 9.100371 10.359480 96 H 2.104517 7.646769 10.268622 97 H 1.777823 9.051312 9.205688 98 H 7.876135 3.419275 10.806963 99 H 6.788490 3.659032 9.405739 100 H 6.097572 3.533994 11.063405 101 H 2.177918 12.482733 10.753487 102 H 2.038377 11.312008 9.398550 103 H 1.559865 13.023815 9.156146 104 H 1.748037 13.354321 4.498658 105 H 2.662964 13.356541 2.953246 106 H 3.245376 14.328703 4.346656 107 H 7.658914 10.093568 1.834768 108 H 9.038335 10.971489 1.088957 109 H 7.357861 11.382210 0.617909 110 H 8.001402 11.501180 12.178661 111 H 8.375856 9.917261 12.941830 112 H 6.837009 10.754991 13.326772 113 H 6.221845 16.533330 11.088256 114 H 5.236418 15.058725 10.780731 115 H 6.054229 15.885031 9.419115 116 H 11.829769 17.880520 10.572997 117 H 13.239290 17.484406 9.539149 118 H 12.543580 16.231001 10.628198 119 H 11.911579 16.773026 4.580596 120 H 11.508727 17.316194 2.913995 121 H 12.921342 16.239095 3.203012 122 H 4.579780 16.094911 4.577335 123 H 5.605279 15.137281 3.449333 124 H 5.767432 16.926872 3.523728 125 H 11.486382 10.502572 1.086532 126 H 12.673168 11.799148 0.722807 127 H 11.349808 12.103057 1.897238 128 H 16.631773 14.825237 3.265155 129 H 17.153124 13.773311 4.624217 130 H 17.044846 15.548908 4.852930 131 H 15.063054 16.180647 9.674052 132 H 16.792501 15.745621 9.491460 133 H 15.957451 15.454930 11.053963 134 H 10.612500 11.272622 12.989658 135 H 12.104010 12.166596 13.430832 136 H 12.184367 10.820639 12.243320 137 H 16.706122 11.467561 10.959041 138 H 17.007384 10.412631 9.545186 139 H 17.459944 9.848264 11.192944 140 H 14.770437 3.383868 9.409298 141 H 14.053693 4.578362 10.543512 142 H 15.836474 4.341814 10.486482 143 H 15.013690 5.041901 4.570057 144 H 15.667803 5.144024 2.896356 145 H 14.038866 4.438042 3.194270 146 H 18.056674 11.700938 4.731160 147 H 16.684298 11.375349 3.612807 148 H 18.119544 10.291530 3.626762 149 H 11.261464 7.827254 1.874952 150 H 9.846041 8.595292 1.072844 151 H 10.316521 6.917878 0.645420 152 H 9.814679 1.925363 4.388031 153 H 11.431474 1.168583 4.573634 154 H 10.972157 1.933892 3.015514 155 H 12.719027 2.400717 9.465358 156 H 11.420111 1.172505 9.304853 157 H 11.630593 2.058692 10.851842 158 H 10.666495 8.657089 12.965529 159 H 10.726318 6.911051 13.372568 160 H 9.528461 7.512058 12.175046 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.451E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.120017 Norm of Displacement of Cartesian Coordinates: 0.132777 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -18979.0459579 -0.0000775 0.000794 0.026544 Step 24 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.775046E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.793932E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.265436E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647682Ha -20.4652722Ha 1.52E-02 10.5m 1 Ef -18978.640332Ha -20.4579223Ha 1.19E-02 10.5m 2 Ef -18978.648535Ha -20.4661251Ha 2.42E-03 10.6m 3 Ef -18978.647930Ha -20.4655200Ha 1.17E-03 10.6m 4 Ef -18978.647843Ha -20.4654334Ha 8.19E-04 10.6m 5 Ef -18978.647808Ha -20.4653984Ha 5.60E-04 10.6m 6 Ef -18978.647808Ha -20.4653983Ha 9.10E-05 10.6m 7 Ef -18978.647828Ha -20.4654184Ha 3.87E-05 10.7m 8 Ef -18978.647833Ha -20.4654225Ha 1.80E-05 10.7m 9 Ef -18978.647834Ha -20.4654237Ha 1.09E-05 10.7m 10 Ef -18978.647835Ha -20.4654247Ha 6.12E-06 10.7m 11 Ef -18978.647836Ha -20.4654259Ha 2.13E-06 10.7m 12 Ef -18978.647836Ha -20.4654264Ha 9.20E-07 10.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16410Ha -4.465eV Energy of Lowest Unoccupied Molecular Orbital: -0.11359Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766486 18.484709 17.711541 0.000220 0.002407 0.000297 df S 12.766476 18.182160 21.148008 -0.000577 -0.002430 -0.001055 df Au 16.908273 21.217371 8.814992 -0.001138 -0.002112 -0.000395 df S 15.079268 23.341131 5.188049 0.000935 0.002211 0.000763 df Au 18.028002 24.363006 13.332042 0.000085 -0.000129 0.000299 df Au 22.314372 27.290747 14.760436 -0.000907 -0.002103 0.002288 df Au 13.062566 25.774061 11.807028 0.002089 -0.002339 -0.001721 df Au 14.556345 15.406789 13.181567 0.000062 0.000151 -0.000019 df Au 9.850065 17.687449 14.458699 0.002587 0.000603 0.002167 df Au 15.924668 10.409902 11.726378 0.001863 0.003914 -0.002229 df Au 23.239390 22.444638 13.400133 -0.000470 -0.000500 -0.000390 df Au 26.006000 20.042214 17.130009 0.003221 0.000747 0.001662 df Au 21.569259 25.622530 9.611162 0.002047 0.002193 -0.001172 df Au 27.768426 20.573079 11.990768 -0.003927 -0.000919 -0.002030 df Au 13.620977 20.910102 13.256717 0.000405 -0.000285 0.000278 df S 6.804780 14.604010 15.816632 0.000189 -0.000198 -0.000179 df S 31.616798 18.672165 10.511602 -0.000348 -0.000011 -0.000008 df Au 24.067198 16.916647 13.339299 -0.000085 0.000220 -0.000119 df Au 20.024940 21.657500 17.809044 0.002132 -0.001160 0.000164 df S 21.173282 24.322287 21.345389 -0.001655 0.001446 -0.000839 df Au 21.962042 19.559916 8.860855 -0.000942 0.002179 -0.000153 df S 24.821841 20.205280 5.340159 0.000957 -0.002146 0.000971 df Au 24.401302 11.712940 14.667966 -0.001493 0.001859 0.002465 df S 20.502041 28.368872 6.105873 0.000121 0.000460 -0.000162 df S 21.161926 31.408251 16.269791 -0.000528 0.000060 -0.000265 df Au 19.767225 13.362274 13.291224 0.000190 0.000442 0.000316 df S 28.520630 10.601011 16.192732 0.000101 0.000670 -0.000361 df Au 23.405842 13.301419 9.535280 0.000622 -0.002356 -0.001928 df S 26.442916 12.941423 6.133856 0.000686 -0.000338 0.000170 df S 28.479031 18.333015 20.562156 0.000622 0.000016 -0.000165 df Au 16.224656 12.085961 16.923681 -0.001130 -0.003086 0.001591 df S 13.442507 10.766320 20.294803 -0.000378 -0.000662 -0.000175 df S 12.393226 8.036389 10.123474 -0.000198 0.000229 0.000095 df S 12.863379 30.051465 10.296891 0.000364 -0.000079 -0.000098 df Au 20.661762 16.395771 17.779650 -0.002189 -0.001576 0.000060 df S 22.315679 13.984068 21.290448 0.002120 0.000666 -0.000905 df Au 18.001412 16.012203 8.764069 0.002468 -0.000276 -0.000198 df S 17.193358 13.292799 5.163108 -0.001321 0.000570 -0.000043 df Au 14.224392 24.525467 16.982280 -0.002026 0.001749 0.001250 df Au 11.845196 17.863960 9.387811 -0.002985 0.000117 -0.001495 df S 10.125808 15.494228 5.880721 -0.000344 -0.000521 0.000014 df S 14.345922 27.520756 20.423774 -0.000153 0.000392 -0.000323 df Au 10.142625 12.654770 18.001804 0.000165 0.000527 -0.000114 df Au 11.239555 11.782408 8.040471 0.000494 0.000145 0.000283 df Au 17.718957 29.467382 18.294223 0.000086 -0.000228 0.000029 df Au 16.698336 29.220254 8.231164 -0.000314 -0.000313 0.000269 df Au 28.504756 14.486194 18.342469 -0.000541 -0.000252 -0.000177 df Au 29.025236 15.784875 8.358080 -0.000003 0.000264 0.000293 df Au 19.485569 10.028112 7.126806 -0.000256 0.000147 -0.000110 df S 21.968217 6.728502 8.815704 0.000560 -0.000527 -0.000414 df Au 20.821261 7.064104 13.105604 -0.000033 -0.000029 0.000157 df Au 21.015615 10.247157 19.258671 -0.002446 0.000080 0.001688 df S 19.809939 6.388628 17.384685 0.001147 -0.000233 -0.000628 df Au 26.387548 23.874713 7.301150 -0.002117 0.001973 -0.002453 df S 28.057279 27.556319 9.176911 0.001169 -0.000688 0.000890 df Au 28.203904 26.448567 13.478611 0.000028 0.000146 -0.000097 df Au 25.135580 25.089947 19.487456 0.000994 -0.002302 0.001861 df S 29.159104 26.015199 17.806139 -0.000165 0.001205 -0.000488 df Au 11.058343 22.891624 7.020645 -0.000218 -0.002984 -0.001668 df S 6.941110 22.531872 8.684599 -0.000085 0.001598 0.000410 df Au 7.705980 23.209037 13.017213 -0.000163 0.000024 -0.000009 df Au 10.201581 21.228480 19.167050 0.001375 0.002393 0.002073 df S 7.477395 24.245142 17.337862 -0.000812 -0.001076 -0.000557 df Au 18.879891 18.889627 13.291335 -0.000326 0.000307 0.000318 df C 6.695416 15.812693 6.322458 -0.000072 0.000139 -0.000244 df C 13.488101 5.936081 7.588278 -0.000298 0.000125 0.000167 df C 4.840909 15.987925 18.322954 -0.000005 -0.000221 -0.000162 df C 13.123847 7.347484 19.777849 -0.000121 -0.000062 0.000162 df C 4.266075 23.324210 18.269028 0.000405 0.000139 -0.000108 df C 5.198879 25.340929 7.643377 0.000259 -0.000400 0.000229 df C 15.120654 20.888205 2.725099 -0.000118 0.000156 0.000133 df C 14.316735 19.949787 23.706703 -0.000046 -0.000233 -0.000257 df C 11.578721 29.526472 19.809662 0.000059 -0.000032 0.000154 df C 23.275694 32.298962 18.874680 -0.000221 0.000071 -0.000206 df C 22.491276 31.161765 6.646268 -0.000194 -0.000094 -0.000161 df C 10.524113 30.267795 7.745215 0.000197 0.000183 0.000191 df C 22.757903 21.451229 2.838846 0.000304 -0.000250 0.000290 df C 31.385885 27.726798 8.221460 -0.000344 -0.000306 0.000233 df C 29.924924 29.238693 18.831349 -0.000351 -0.000389 -0.000222 df C 21.874328 22.023469 23.855637 -0.000040 0.000307 -0.000345 df C 31.626095 19.704077 20.043949 -0.000001 -0.000091 0.000366 df C 28.180046 8.226535 18.701792 0.000166 0.000067 -0.000087 df C 27.892472 9.826861 6.631830 0.000049 -0.000032 -0.000070 df C 32.996923 20.634158 8.003561 -0.000006 -0.000188 0.000094 df C 19.402614 14.473136 2.753595 0.000011 -0.000239 0.000223 df C 20.525391 3.755393 7.761269 0.000132 0.000406 0.000277 df C 22.124371 4.033654 18.445545 -0.000116 0.000433 -0.000108 df C 19.918244 14.441445 23.765881 0.000246 0.000018 -0.000221 df H 5.761440 14.421821 5.099962 0.000016 0.000094 -0.000054 df H 6.168902 17.738256 5.763912 0.000006 -0.000035 0.000175 df H 6.165934 15.498946 8.300007 0.000035 -0.000072 0.000040 df H 11.856811 5.414085 6.418394 0.000026 0.000024 -0.000054 df H 14.266486 4.237008 8.487256 0.000011 0.000003 0.000001 df H 14.938175 6.854019 6.425556 0.000111 -0.000042 0.000064 df H 5.965918 17.192121 19.579283 0.000004 0.000098 -0.000027 df H 3.970786 14.446115 19.402718 0.000051 0.000028 0.000069 df H 3.359037 17.105799 17.398331 0.000020 0.000010 0.000015 df H 14.882576 6.460497 20.423821 0.000016 0.000056 -0.000043 df H 12.828389 6.910115 17.775949 0.000098 -0.000020 -0.000032 df H 11.520756 6.674829 20.908578 0.000017 -0.000010 -0.000015 df H 4.111152 23.576314 20.321609 -0.000030 0.000166 -0.000032 df H 3.866222 21.361776 17.762692 0.000022 0.000036 0.000164 df H 2.939677 24.591227 17.301450 -0.000053 -0.000069 -0.000077 df H 3.312343 25.262553 8.501012 -0.000054 0.000017 -0.000099 df H 5.035743 25.252059 5.577697 -0.000036 -0.000022 -0.000046 df H 6.155215 27.083130 8.205674 -0.000039 -0.000001 -0.000080 df H 14.481916 19.065758 3.472176 0.000144 -0.000061 0.000017 df H 17.071652 20.737084 2.044749 0.000024 -0.000019 0.000042 df H 13.886245 21.497857 1.175054 0.000061 -0.000037 -0.000041 df H 15.106446 21.737627 23.020622 -0.000002 0.000051 0.000046 df H 15.826146 18.743093 24.457427 0.000027 -0.000006 0.000070 df H 12.913329 20.316555 25.188657 -0.000010 0.000078 -0.000007 df H 11.761229 31.246121 20.954118 -0.000052 0.000016 -0.000002 df H 9.898087 28.457370 20.381427 0.000022 -0.000030 -0.000057 df H 11.435109 30.013530 17.802541 0.000007 -0.000015 -0.000020 df H 22.352341 33.787631 19.984264 0.000017 0.000005 0.000014 df H 25.016937 33.043955 18.029153 0.000031 -0.000050 0.000031 df H 23.706485 30.670997 20.082850 0.000054 -0.000052 0.000012 df H 22.511697 31.693800 8.647101 0.000107 -0.000060 0.000012 df H 21.744487 32.719292 5.498182 0.000002 0.000031 0.000073 df H 24.415463 30.683700 6.042307 -0.000006 0.000010 -0.000020 df H 8.657107 30.424592 8.634921 -0.000004 -0.000167 0.000001 df H 10.592867 28.600971 6.514924 -0.000013 -0.000008 -0.000021 df H 10.912630 31.983192 6.645057 -0.000071 0.000042 0.000047 df H 21.701382 19.847211 2.060339 -0.000049 -0.000020 0.000025 df H 23.952964 22.287959 1.364944 -0.000019 0.000072 0.000033 df H 21.453178 22.877833 3.581734 -0.000126 0.000063 -0.000041 df H 31.439252 28.015294 6.168250 -0.000019 0.000255 0.000005 df H 32.413786 26.008713 8.726685 0.000009 0.000015 -0.000165 df H 32.229172 29.364395 9.175152 0.000078 0.000052 -0.000016 df H 28.446746 30.577477 18.294046 0.000045 0.000059 0.000058 df H 31.719771 29.770503 17.937886 0.000061 0.000023 0.000044 df H 30.153115 29.210610 20.892822 0.000220 -0.000003 0.000021 df H 20.056627 21.318574 24.561447 -0.000039 -0.000017 0.000045 df H 22.882173 23.002099 25.381022 0.000034 -0.000055 0.000056 df H 23.021547 20.453428 23.141954 -0.000076 -0.000094 0.000028 df H 31.566746 21.666031 20.709707 -0.000065 -0.000030 -0.000039 df H 32.138355 19.675903 18.037471 -0.000040 0.000149 -0.000087 df H 32.993822 18.606578 21.151325 0.000034 -0.000032 -0.000104 df H 27.905446 6.389130 17.781291 -0.000163 0.000002 0.000046 df H 26.565945 8.651510 19.930238 -0.000031 -0.000011 0.000042 df H 29.932612 8.193880 19.809477 0.000003 -0.000022 -0.000015 df H 28.367513 9.527524 8.624893 0.000038 0.000033 0.000019 df H 29.602028 9.730742 5.462118 -0.000074 -0.000006 -0.000099 df H 26.524487 8.393805 6.022366 -0.000027 -0.000066 0.000050 df H 34.134494 22.100997 8.928750 -0.000020 0.000017 0.000041 df H 31.527658 21.502608 6.827252 0.000017 0.000065 0.000024 df H 34.229107 19.437449 6.840424 -0.000003 -0.000003 -0.000030 df H 21.285876 14.800415 3.550482 0.000001 0.000092 -0.000028 df H 18.612959 16.246696 2.026366 -0.000001 0.000046 -0.000028 df H 19.507939 13.076933 1.223382 0.000020 0.000057 -0.000077 df H 18.533339 3.646846 8.298132 0.000017 -0.000045 -0.000120 df H 21.584431 2.204339 8.640285 0.000139 -0.000018 -0.000156 df H 20.713589 3.653379 5.698166 0.000021 -0.000041 -0.000113 df H 24.045501 4.545214 17.882513 -0.000024 -0.000123 -0.000108 df H 21.594320 2.218531 17.592767 -0.000141 -0.000092 0.000134 df H 21.998381 3.899818 20.511084 -0.000006 -0.000044 -0.000001 df H 20.149869 16.365026 24.501365 -0.000062 0.000029 0.000023 df H 20.273912 13.067583 25.278282 -0.000009 -0.000009 0.000009 df H 18.005487 14.188936 23.013450 -0.000028 -0.000043 0.000041 df binding energy -20.8636198Ha -567.72822eV -13092.381kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4989408Ha Electrostatic = -1.6459453Ha Exchange-correlation = 7.3735374Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981934Ha ===================== Total DFT-D energy = -18979.0460298Ha Total Energy Binding E Time Iter Ef -18979.046030Ha -20.8636198Ha 10.9m 14 Df binding energy extrapolated to T=0K -20.8636198 Ha -567.72822 eV Evaluating last optimization step: Predicted energy change = -0.451E-04 Ha Actual energy change = -0.719E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343265 9.781687 9.372544 2 S 6.755728 9.621584 11.191044 3 Au 8.947473 11.227749 4.664693 4 S 7.979605 12.351595 2.745397 5 Au 9.540008 12.892347 7.055013 6 Au 11.808257 14.441641 7.810887 7 Au 6.912412 13.639046 6.248010 8 Au 7.702886 8.152922 6.975385 9 Au 5.212430 9.359795 7.651214 10 Au 8.426971 5.508683 6.205332 11 Au 12.297756 11.877191 7.091045 12 Au 13.761783 10.605883 9.064811 13 Au 11.413960 13.558859 5.086008 14 Au 14.694418 10.886804 6.345241 15 Au 7.207911 11.065150 7.015152 16 S 3.600935 7.728109 8.369801 17 S 16.730889 9.880884 5.562500 18 Au 12.735813 8.951904 7.058853 19 Au 10.596742 11.460655 9.424140 20 S 11.204418 12.870800 11.295493 21 Au 11.621812 10.350662 4.688963 22 S 13.135153 10.692174 2.825891 23 Au 12.912613 6.198221 7.761953 24 S 10.849213 15.012160 3.231089 25 S 11.198409 16.620531 8.609602 26 Au 10.460365 7.071011 7.033413 27 S 15.092467 5.609813 8.568825 28 Au 12.385838 7.038808 5.045853 29 S 13.992989 6.848306 3.245897 30 S 15.070454 9.701414 10.881025 31 Au 8.585718 6.395615 8.955626 32 S 7.113469 5.697291 10.739547 33 S 6.558213 4.252674 5.357112 34 S 6.807007 15.902550 5.448880 35 Au 10.933734 8.676268 9.408585 36 S 11.808949 7.400050 11.266420 37 Au 9.525937 8.473293 4.637746 38 S 9.098333 7.034246 2.732199 39 Au 7.527224 12.978318 8.986636 40 Au 6.268208 9.453201 4.967815 41 S 5.358347 8.199192 3.111944 42 S 7.591535 14.563357 10.807796 43 Au 5.367246 6.696616 9.526145 44 Au 5.947717 6.234982 4.254834 45 Au 9.376468 15.593467 9.680886 46 Au 8.836379 15.462692 4.355744 47 Au 15.084067 7.665764 9.706417 48 Au 15.359494 8.352996 4.422905 49 Au 10.311319 5.306648 3.771343 50 S 11.625080 3.560570 4.665070 51 Au 11.018137 3.738163 6.935187 52 Au 11.120985 5.422562 10.191250 53 S 10.482968 3.380716 9.199579 54 Au 13.963689 12.633954 3.863602 55 S 14.847273 14.582176 4.856212 56 Au 14.924863 13.995979 7.132574 57 Au 13.301176 13.277028 10.312318 58 S 15.430333 13.766651 9.422603 59 Au 5.851823 12.113726 3.715166 60 S 3.673077 11.923353 4.595692 61 Au 4.077829 12.281694 6.888412 62 Au 5.398444 11.233628 10.142766 63 S 3.956867 12.829977 9.174801 64 Au 9.990808 9.995960 7.033471 65 C 3.543061 8.367717 3.345700 66 C 7.137596 3.141239 4.015544 67 C 2.561699 8.460445 9.696090 68 C 6.944841 3.888121 10.465987 69 C 2.257509 12.342640 9.667553 70 C 2.751128 13.409842 4.044701 71 C 8.001506 11.053562 1.442060 72 C 7.576090 10.556973 12.545047 73 C 6.127196 15.624736 10.482822 74 C 12.316967 17.091875 9.988051 75 C 11.901871 16.490096 3.517053 76 C 5.569121 16.017027 4.098591 77 C 12.042964 11.351501 1.502253 78 C 16.608695 14.672390 4.350609 79 C 15.835588 15.472450 9.965121 80 C 11.575396 11.654318 12.623859 81 C 16.735809 10.426948 10.606801 82 C 14.912238 4.353295 9.896562 83 C 14.760060 5.200151 3.509413 84 C 17.461219 10.919126 4.235302 85 C 10.267421 7.658854 1.457140 86 C 10.861569 1.987268 4.107086 87 C 11.707713 2.134518 9.760962 88 C 10.540281 7.642084 12.576363 89 H 3.048823 7.631699 2.698784 90 H 3.264443 9.386681 3.050131 91 H 3.262872 8.201689 4.392175 92 H 6.274354 2.865010 3.396468 93 H 7.549499 2.242128 4.491263 94 H 7.904942 3.626990 3.400258 95 H 3.157028 9.097678 10.360911 96 H 2.101250 7.644555 10.267476 97 H 1.777526 9.051999 9.206800 98 H 7.875520 3.418748 10.807821 99 H 6.788491 3.656676 9.406627 100 H 6.096521 3.532167 11.064343 101 H 2.175528 12.476048 10.753732 102 H 2.045916 11.304165 9.399612 103 H 1.555610 13.013117 9.155533 104 H 1.752817 13.368367 4.498542 105 H 2.664800 13.362814 2.951590 106 H 3.257200 14.331775 4.342255 107 H 7.663500 10.089165 1.837396 108 H 9.033929 10.973592 1.082034 109 H 7.348284 11.376176 0.621812 110 H 7.993987 11.503057 12.181989 111 H 8.374836 9.918417 12.942313 112 H 6.833439 10.751058 13.329263 113 H 6.223774 16.534735 11.088442 114 H 5.237842 15.058992 10.785387 115 H 6.051199 15.882476 9.420699 116 H 11.828350 17.879644 10.575217 117 H 13.238393 17.486108 9.540617 118 H 12.544931 16.230392 10.627387 119 H 11.912677 16.771637 4.575849 120 H 11.506687 17.314304 2.909513 121 H 12.920106 16.237115 3.197451 122 H 4.581144 16.100001 4.569403 123 H 5.605504 15.134982 3.447549 124 H 5.774715 16.924776 3.516413 125 H 11.483877 10.502692 1.090285 126 H 12.675363 11.794280 0.722297 127 H 11.352533 12.106428 1.895372 128 H 16.636936 14.825055 3.264097 129 H 17.152637 13.763218 4.617963 130 H 17.054943 15.538968 4.855281 131 H 15.053370 16.180904 9.680792 132 H 16.785380 15.753872 9.492320 133 H 15.956341 15.457589 11.056005 134 H 10.613510 11.281304 12.997358 135 H 12.108724 12.172187 13.431058 136 H 12.182478 10.823488 12.246195 137 H 16.704403 11.465170 10.959105 138 H 17.006885 10.412039 9.545019 139 H 17.459578 9.846177 11.192799 140 H 14.766926 3.380982 9.409454 141 H 14.058092 4.578182 10.546628 142 H 15.839656 4.336014 10.482724 143 H 15.011442 5.041748 4.564097 144 H 15.664719 5.149287 2.890429 145 H 14.036154 4.441810 3.186899 146 H 18.063196 11.695344 4.724891 147 H 16.683718 11.378690 3.612826 148 H 18.113263 10.285855 3.619796 149 H 11.264000 7.832042 1.878834 150 H 9.849554 8.597381 1.072306 151 H 10.323157 6.920015 0.647386 152 H 9.807421 1.929828 4.391182 153 H 11.421989 1.166486 4.572242 154 H 10.961159 1.933285 3.015340 155 H 12.724331 2.405224 9.463018 156 H 11.427222 1.173996 9.309691 157 H 11.641042 2.063695 10.853998 158 H 10.662852 8.659999 12.965564 159 H 10.728492 6.915067 13.376691 160 H 9.528094 7.508462 12.178193 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.423E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.122917 Norm of Displacement of Cartesian Coordinates: 0.130899 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -18979.0460298 -0.0000719 0.000462 0.024157 Step 25 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.719329E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.461900E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.241566E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647789Ha -20.4653789Ha 1.52E-02 10.9m 1 Ef -18978.640395Ha -20.4579852Ha 1.19E-02 11.0m 2 Ef -18978.648615Ha -20.4662048Ha 2.43E-03 11.0m 3 Ef -18978.647994Ha -20.4655836Ha 1.17E-03 11.0m 4 Ef -18978.647908Ha -20.4654983Ha 8.31E-04 11.0m 5 Ef -18978.647871Ha -20.4654607Ha 5.59E-04 11.0m 6 Ef -18978.647870Ha -20.4654602Ha 9.08E-05 11.1m 7 Ef -18978.647890Ha -20.4654801Ha 3.86E-05 11.1m 8 Ef -18978.647894Ha -20.4654842Ha 1.79E-05 11.1m 9 Ef -18978.647895Ha -20.4654854Ha 1.09E-05 11.1m 10 Ef -18978.647897Ha -20.4654865Ha 6.13E-06 11.1m 11 Ef -18978.647898Ha -20.4654877Ha 2.14E-06 11.2m 12 Ef -18978.647898Ha -20.4654882Ha 9.22E-07 11.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16421Ha -4.468eV Energy of Lowest Unoccupied Molecular Orbital: -0.11365Ha -3.093eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.765809 18.482513 17.713603 0.000396 0.002402 0.000142 df S 12.762382 18.180512 21.150145 -0.000783 -0.002589 -0.000950 df Au 16.906903 21.216591 8.820754 -0.001085 -0.002196 -0.000104 df S 15.080393 23.336493 5.186883 0.000918 0.002377 0.000749 df Au 18.029155 24.362892 13.332161 0.000173 -0.000176 0.000248 df Au 22.315242 27.293949 14.755847 -0.000896 -0.002253 0.002117 df Au 13.064439 25.773694 11.804776 0.002135 -0.002406 -0.001652 df Au 14.556263 15.406511 13.184761 0.000073 0.000248 -0.000016 df Au 9.848326 17.685991 14.457588 0.002725 0.000675 0.002004 df Au 15.925376 10.408123 11.729745 0.001967 0.003958 -0.002060 df Au 23.236793 22.446966 13.403375 -0.000545 -0.000364 -0.000374 df Au 26.006225 20.044784 17.130901 0.003224 0.000799 0.001660 df Au 21.568304 25.622978 9.611469 0.001977 0.002215 -0.001092 df Au 27.764819 20.573964 11.991332 -0.004079 -0.000912 -0.001964 df Au 13.618650 20.910046 13.259560 0.000369 -0.000337 0.000249 df S 6.801931 14.601062 15.814880 0.000166 -0.000262 -0.000332 df S 31.617647 18.675724 10.512617 -0.000249 -0.000033 0.000206 df Au 24.064922 16.917608 13.342932 -0.000160 0.000256 -0.000142 df Au 20.020621 21.658972 17.813093 0.002086 -0.001314 0.000015 df S 21.171480 24.328425 21.348385 -0.001546 0.001692 -0.000811 df Au 21.960797 19.557798 8.866487 -0.000983 0.002097 -0.000049 df S 24.821395 20.203221 5.345956 0.001130 -0.002280 0.001149 df Au 24.402107 11.712686 14.669038 -0.001702 0.001941 0.002295 df S 20.502556 28.366818 6.104614 0.000038 0.000311 -0.000135 df S 21.162332 31.410942 16.267515 -0.000612 0.000004 -0.000404 df Au 19.767381 13.361863 13.296913 0.000315 0.000430 0.000340 df S 28.523600 10.595486 16.191118 0.000250 0.000482 -0.000516 df Au 23.404037 13.301029 9.539805 0.000658 -0.002394 -0.001924 df S 26.439098 12.945205 6.138259 0.000670 -0.000393 0.000307 df S 28.480844 18.330428 20.559062 0.000546 -0.000059 -0.000195 df Au 16.222473 12.082695 16.925328 -0.001162 -0.003077 0.001587 df S 13.438927 10.761597 20.293249 -0.000380 -0.000599 -0.000275 df S 12.393880 8.032071 10.122436 -0.000367 0.000166 0.000198 df S 12.862071 30.052416 10.293312 0.000342 0.000004 0.000115 df Au 20.662560 16.399645 17.783038 -0.002272 -0.001416 -0.000066 df S 22.317092 13.988713 21.296270 0.002322 0.000607 -0.000836 df Au 17.999417 16.012122 8.768763 0.002468 -0.000163 -0.000128 df S 17.194370 13.298514 5.161061 -0.001527 0.000533 0.000006 df Au 14.225643 24.527814 16.981007 -0.001969 0.001712 0.001205 df Au 11.845212 17.862989 9.390729 -0.003019 0.000055 -0.001480 df S 10.129286 15.493330 5.884209 -0.000292 -0.000449 0.000123 df S 14.346519 27.523585 20.421975 -0.000090 0.000267 -0.000282 df Au 10.140563 12.649551 17.998669 0.000249 0.000450 -0.000057 df Au 11.241739 11.779944 8.040865 0.000458 0.000192 0.000185 df Au 17.718209 29.470365 18.290094 0.000096 -0.000191 0.000019 df Au 16.699591 29.220002 8.229649 -0.000185 -0.000282 0.000170 df Au 28.506896 14.482679 18.342770 -0.000505 0.000008 0.000015 df Au 29.022972 15.787017 8.361616 -0.000087 0.000166 0.000175 df Au 19.485228 10.033127 7.127878 -0.000205 0.000213 -0.000058 df S 21.962761 6.727085 8.814989 0.000704 -0.000489 -0.000488 df Au 20.821806 7.066137 13.108671 -0.000030 0.000052 0.000250 df Au 21.018406 10.252602 19.260313 -0.002437 0.000151 0.001594 df S 19.816386 6.389763 17.390501 0.000939 -0.000181 -0.000580 df Au 26.387295 23.874077 7.305460 -0.002168 0.001924 -0.002348 df S 28.064841 27.558052 9.171857 0.000990 -0.000518 0.000645 df Au 28.206773 26.451699 13.477195 0.000005 0.000070 -0.000092 df Au 25.130681 25.090660 19.483198 0.000899 -0.002358 0.001777 df S 29.156539 26.019247 17.808745 -0.000169 0.001090 -0.000217 df Au 11.060058 22.889806 7.022246 -0.000098 -0.002985 -0.001632 df S 6.938148 22.534717 8.679961 -0.000118 0.001282 0.000212 df Au 7.705782 23.211459 13.015329 -0.000123 0.000028 0.000051 df Au 10.203465 21.228942 19.161968 0.001461 0.002358 0.001959 df S 7.474712 24.247344 17.338294 -0.000632 -0.000847 -0.000443 df Au 18.878206 18.889755 13.295782 -0.000328 0.000312 0.000340 df C 6.698537 15.808917 6.324237 -0.000032 0.000068 -0.000206 df C 13.488457 5.934995 7.582723 -0.000369 -0.000044 -0.000094 df C 4.838447 15.980829 18.325795 -0.000143 -0.000346 0.000169 df C 13.120145 7.342442 19.776723 -0.000215 -0.000114 0.000247 df C 4.264029 23.311861 18.265809 -0.000061 0.000112 -0.000153 df C 5.206496 25.353935 7.641550 -0.000021 -0.000128 0.000258 df C 15.113008 20.882065 2.722832 -0.000168 -0.000121 -0.000150 df C 14.314068 19.949524 23.708897 0.000265 -0.000173 -0.000092 df C 11.578622 29.530827 19.810857 0.000097 0.000316 0.000202 df C 23.273334 32.300294 18.876933 -0.000194 0.000213 0.000110 df C 22.490794 31.161623 6.645223 -0.000167 0.000126 -0.000240 df C 10.529713 30.268972 7.733087 0.000176 0.000329 -0.000169 df C 22.759128 21.449037 2.840231 0.000041 -0.000126 -0.000040 df C 31.396320 27.716520 8.217653 0.000086 -0.000283 0.000165 df C 29.913859 29.244970 18.836926 -0.000279 -0.000095 -0.000283 df C 21.877187 22.031873 23.861567 -0.000062 0.000015 -0.000094 df C 31.629185 19.698816 20.038524 0.000146 -0.000212 0.000319 df C 28.185804 8.219492 18.700577 0.000064 -0.000233 0.000030 df C 27.888525 9.830697 6.632164 -0.000021 0.000021 -0.000156 df C 32.996693 20.631545 7.996686 0.000109 -0.000166 -0.000273 df C 19.407306 14.481212 2.753221 0.000264 -0.000116 -0.000159 df C 20.508275 3.757311 7.761430 -0.000066 0.000130 0.000107 df C 22.139305 4.039270 18.449084 0.000217 0.000156 -0.000016 df C 19.915579 14.446662 23.769640 0.000028 0.000211 -0.000038 df H 5.766381 14.415086 5.103717 0.000015 0.000054 -0.000016 df H 6.170894 17.733467 5.762476 0.000024 0.000040 0.000149 df H 6.168021 15.497164 8.301773 0.000012 -0.000086 0.000003 df H 11.855939 5.412047 6.415348 0.000026 0.000049 -0.000010 df H 14.271715 4.237168 8.479653 0.000095 0.000057 0.000011 df H 14.936149 6.856249 6.419698 0.000152 -0.000054 0.000102 df H 5.964826 17.181654 19.584025 -0.000008 0.000176 -0.000105 df H 3.966083 14.437047 19.400440 0.000049 0.000037 -0.000000 df H 3.359028 17.103754 17.403120 0.000046 0.000099 0.000009 df H 14.879027 6.455139 20.421949 0.000029 0.000038 -0.000094 df H 12.825300 6.905385 17.774664 0.000145 -0.000015 -0.000037 df H 11.516908 6.670374 20.907416 0.000025 0.000020 -0.000018 df H 4.106114 23.560431 20.318714 -0.000049 0.000115 0.000009 df H 3.877478 21.347325 17.757881 0.000152 0.000012 0.000222 df H 2.933405 24.573616 17.297639 0.000005 -0.000039 -0.000036 df H 3.322259 25.286710 8.504259 -0.000020 -0.000006 -0.000134 df H 5.038236 25.264621 5.576219 -0.000005 0.000001 -0.000068 df H 6.176380 27.089673 8.199620 0.000031 -0.000013 -0.000132 df H 14.484723 19.058831 3.476219 0.000182 -0.000018 0.000077 df H 17.059665 20.738169 2.028839 0.000011 0.000042 0.000024 df H 13.864850 21.488848 1.182959 0.000053 0.000001 0.000004 df H 15.096127 21.740705 23.022965 -0.000106 0.000075 0.000038 df H 15.827371 18.745353 24.455134 -0.000051 -0.000034 0.000069 df H 12.911406 20.310848 25.192990 -0.000035 0.000094 -0.000030 df H 11.765612 31.252073 20.951625 -0.000035 -0.000059 0.000000 df H 9.899215 28.462645 20.388730 -0.000020 -0.000095 -0.000132 df H 11.427998 30.012212 17.802928 -0.000089 -0.000089 -0.000026 df H 22.347417 33.786325 19.987545 0.000010 -0.000004 -0.000042 df H 25.014545 33.047485 18.033240 0.000056 -0.000117 0.000028 df H 23.705380 30.669963 20.081353 0.000110 -0.000070 -0.000061 df H 22.509930 31.692583 8.646376 0.000124 -0.000110 0.000030 df H 21.742779 32.718201 5.496922 -0.000030 -0.000007 0.000086 df H 24.415726 30.684088 6.043063 0.000023 -0.000013 0.000040 df H 8.660905 30.437337 8.617170 -0.000029 -0.000249 0.000021 df H 10.594597 28.596050 6.511061 -0.000077 -0.000053 0.000057 df H 10.929704 31.978205 6.628146 -0.000081 0.000038 0.000125 df H 21.697271 19.845951 2.067584 -0.000021 -0.000007 0.000046 df H 23.957466 22.277054 1.364189 -0.000001 0.000058 0.000053 df H 21.460112 22.881741 3.580651 -0.000050 0.000028 -0.000018 df H 31.449533 28.010549 6.165282 -0.000077 0.000242 -0.000002 df H 32.414262 25.991199 8.717972 -0.000061 -0.000023 -0.000209 df H 32.245548 29.347414 9.177564 0.000029 0.000069 0.000039 df H 28.427435 30.577244 18.306657 -0.000048 -0.000034 0.000124 df H 31.705284 29.784571 17.941391 0.000115 -0.000027 0.000097 df H 30.146218 29.213168 20.897912 0.000207 -0.000004 0.000023 df H 20.060693 21.332923 24.575889 -0.000013 0.000039 0.000043 df H 22.892169 23.013192 25.380373 0.000007 -0.000004 0.000011 df H 23.020405 20.460112 23.145531 -0.000027 -0.000020 -0.000028 df H 31.571216 21.661921 20.701490 -0.000060 0.000009 -0.000057 df H 32.140643 19.668537 18.031987 -0.000076 0.000204 -0.000060 df H 32.995653 18.601902 21.147757 -0.000019 -0.000018 -0.000081 df H 27.906353 6.383514 17.779432 -0.000125 0.000059 0.000020 df H 26.577235 8.648306 19.934835 0.000022 0.000070 0.000066 df H 29.942130 8.184347 19.802226 -0.000004 -0.000002 -0.000020 df H 28.361531 9.528578 8.625331 0.000038 0.000049 0.000030 df H 29.599770 9.736365 5.464860 -0.000057 -0.000007 -0.000062 df H 26.521477 8.398419 6.019137 -0.000013 -0.000020 0.000051 df H 34.146136 22.091964 8.917562 -0.000022 0.000019 0.000044 df H 31.525325 21.508050 6.829201 -0.000007 0.000120 0.000106 df H 34.217436 19.428267 6.828608 0.000001 0.000007 0.000052 df H 21.287791 14.811987 3.555113 -0.000023 0.000117 0.000035 df H 18.615124 16.252642 2.024046 -0.000012 0.000025 0.000018 df H 19.516929 13.082983 1.225451 -0.000044 0.000052 -0.000024 df H 18.517268 3.657247 8.302591 0.000057 0.000011 -0.000092 df H 21.563812 2.203167 8.639225 0.000147 -0.000016 -0.000141 df H 20.693395 3.655903 5.698138 0.000057 -0.000016 -0.000100 df H 24.056943 4.555955 17.880321 -0.000121 -0.000076 -0.000110 df H 21.610717 2.222596 17.598947 -0.000145 -0.000074 0.000136 df H 22.017813 3.908324 20.514952 -0.000028 -0.000016 -0.000018 df H 20.142816 16.372503 24.499872 0.000009 -0.000014 0.000008 df H 20.274622 13.077202 25.285254 -0.000000 -0.000025 -0.000013 df H 18.004551 14.185596 23.015752 -0.000011 -0.000130 0.000023 df binding energy -20.8636888Ha -567.73010eV -13092.424kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5017525Ha Electrostatic = -1.6409086Ha Exchange-correlation = 7.3712506Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982006Ha ===================== Total DFT-D energy = -18979.0460988Ha Total Energy Binding E Time Iter Ef -18979.046099Ha -20.8636888Ha 11.3m 14 Df binding energy extrapolated to T=0K -20.8636888 Ha -567.73010 eV Evaluating last optimization step: Predicted energy change = -0.423E-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 8.342907 9.780525 9.373635 2 S 6.753562 9.620712 11.192175 3 Au 8.946748 11.227337 4.667742 4 S 7.980200 12.349140 2.744780 5 Au 9.540618 12.892287 7.055076 6 Au 11.808717 14.443336 7.808458 7 Au 6.913403 13.638851 6.246818 8 Au 7.702843 8.152774 6.977075 9 Au 5.211510 9.359024 7.650626 10 Au 8.427346 5.507742 6.207114 11 Au 12.296381 11.878423 7.092761 12 Au 13.761901 10.607243 9.065282 13 Au 11.413455 13.559096 5.086170 14 Au 14.692509 10.887273 6.345540 15 Au 7.206679 11.065120 7.016657 16 S 3.599427 7.726549 8.368874 17 S 16.731338 9.882768 5.563037 18 Au 12.734608 8.952413 7.060776 19 Au 10.594456 11.461434 9.426283 20 S 11.203465 12.874048 11.297079 21 Au 11.621153 10.349541 4.691943 22 S 13.134917 10.691084 2.828958 23 Au 12.913039 6.198087 7.762520 24 S 10.849485 15.011074 3.230423 25 S 11.198624 16.621954 8.608398 26 Au 10.460448 7.070793 7.036423 27 S 15.094039 5.606890 8.567971 28 Au 12.384883 7.038601 5.048247 29 S 13.990968 6.850308 3.248227 30 S 15.071414 9.700045 10.879387 31 Au 8.584563 6.393887 8.956498 32 S 7.111574 5.694792 10.738725 33 S 6.558559 4.250389 5.356562 34 S 6.806315 15.903054 5.446986 35 Au 10.934156 8.678319 9.410378 36 S 11.809696 7.402508 11.269501 37 Au 9.524881 8.473250 4.640229 38 S 9.098869 7.037270 2.731116 39 Au 7.527886 12.979560 8.985962 40 Au 6.268216 9.452687 4.969360 41 S 5.360187 8.198717 3.113789 42 S 7.591851 14.564854 10.806844 43 Au 5.366155 6.693854 9.524486 44 Au 5.948872 6.233678 4.255042 45 Au 9.376072 15.595046 9.678701 46 Au 8.837043 15.462559 4.354943 47 Au 15.085200 7.663904 9.706576 48 Au 15.358295 8.354130 4.424777 49 Au 10.311139 5.309302 3.771911 50 S 11.622193 3.559820 4.664691 51 Au 11.018425 3.739238 6.936810 52 Au 11.122462 5.425443 10.192119 53 S 10.486380 3.381317 9.202657 54 Au 13.963555 12.633618 3.865883 55 S 14.851274 14.583093 4.853538 56 Au 14.926381 13.997636 7.131825 57 Au 13.298584 13.277406 10.310064 58 S 15.428976 13.768793 9.423982 59 Au 5.852731 12.112764 3.716013 60 S 3.671510 11.924859 4.593238 61 Au 4.077724 12.282975 6.887416 62 Au 5.399441 11.233872 10.140077 63 S 3.955447 12.831142 9.175030 64 Au 9.989917 9.996028 7.035825 65 C 3.544713 8.365719 3.346642 66 C 7.137784 3.140664 4.012604 67 C 2.560396 8.456690 9.697593 68 C 6.942882 3.885453 10.465391 69 C 2.256427 12.336106 9.665850 70 C 2.755159 13.416724 4.043734 71 C 7.997459 11.050313 1.440861 72 C 7.574679 10.556834 12.546208 73 C 6.127143 15.627041 10.483454 74 C 12.315718 17.092579 9.989243 75 C 11.901615 16.490021 3.516501 76 C 5.572084 16.017650 4.092173 77 C 12.043612 11.350342 1.502986 78 C 16.614217 14.666951 4.348595 79 C 15.829732 15.475772 9.968072 80 C 11.576909 11.658765 12.626998 81 C 16.737444 10.424164 10.603930 82 C 14.915285 4.349568 9.895919 83 C 14.757972 5.202181 3.509590 84 C 17.461098 10.917744 4.231664 85 C 10.269904 7.663127 1.456942 86 C 10.852512 1.988283 4.107172 87 C 11.715616 2.137490 9.762835 88 C 10.538871 7.644844 12.578352 89 H 3.051437 7.628135 2.700771 90 H 3.265497 9.384147 3.049371 91 H 3.263976 8.200746 4.393109 92 H 6.273893 2.863932 3.394856 93 H 7.552266 2.242213 4.487239 94 H 7.903869 3.628171 3.397158 95 H 3.156450 9.092140 10.363420 96 H 2.098761 7.639756 10.266271 97 H 1.777521 9.050917 9.209334 98 H 7.873642 3.415913 10.806830 99 H 6.786857 3.654172 9.405947 100 H 6.094485 3.529810 11.063728 101 H 2.172862 12.467643 10.752200 102 H 2.051873 11.296518 9.397066 103 H 1.552291 13.003797 9.153517 104 H 1.758064 13.381151 4.500260 105 H 2.666120 13.369462 2.950808 106 H 3.268400 14.335238 4.339052 107 H 7.664986 10.085499 1.839536 108 H 9.027586 10.974167 1.073615 109 H 7.336962 11.371409 0.625995 110 H 7.988526 11.504686 12.183228 111 H 8.375484 9.919614 12.941100 112 H 6.832422 10.748038 13.331556 113 H 6.226094 16.537885 11.087123 114 H 5.238439 15.061783 10.789251 115 H 6.047436 15.881779 9.420904 116 H 11.825744 17.878953 10.576953 117 H 13.237127 17.487976 9.542779 118 H 12.544347 16.229845 10.626594 119 H 11.911742 16.770993 4.575465 120 H 11.505783 17.313727 2.908846 121 H 12.920246 16.237320 3.197851 122 H 4.583153 16.106745 4.560010 123 H 5.606419 15.132378 3.445505 124 H 5.783751 16.922137 3.507464 125 H 11.481701 10.502025 1.094118 126 H 12.677745 11.788509 0.721898 127 H 11.356202 12.108496 1.894799 128 H 16.642376 14.822544 3.262527 129 H 17.152889 13.753950 4.613352 130 H 17.063609 15.529983 4.856558 131 H 15.043151 16.180781 9.687466 132 H 16.777714 15.761316 9.494175 133 H 15.952692 15.458943 11.058699 134 H 10.615662 11.288897 13.005000 135 H 12.114014 12.178057 13.430715 136 H 12.181874 10.827025 12.248087 137 H 16.706768 11.462995 10.954757 138 H 17.008096 10.408142 9.542117 139 H 17.460548 9.843703 11.190911 140 H 14.767406 3.378010 9.408470 141 H 14.064067 4.576487 10.549060 142 H 15.844693 4.330970 10.478887 143 H 15.008276 5.042306 4.564329 144 H 15.663524 5.152262 2.891879 145 H 14.034561 4.444252 3.185190 146 H 18.069357 11.690564 4.718971 147 H 16.682484 11.381570 3.613858 148 H 18.107087 10.280996 3.613544 149 H 11.265014 7.838166 1.881285 150 H 9.850699 8.600528 1.071079 151 H 10.327914 6.923216 0.648481 152 H 9.798916 1.935332 4.393542 153 H 11.411078 1.165866 4.571681 154 H 10.950473 1.934621 3.015325 155 H 12.730386 2.410907 9.461858 156 H 11.435899 1.176147 9.312961 157 H 11.651325 2.068196 10.856045 158 H 10.659119 8.663956 12.964774 159 H 10.728868 6.920157 13.380380 160 H 9.527598 7.506694 12.179412 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.475E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.148844 Norm of Displacement of Cartesian Coordinates: 0.158265 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 26 -18979.0460988 -0.0000690 0.000625 0.026254 Step 26 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.689623E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.625416E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.262538E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647809Ha -20.4653992Ha 1.52E-02 11.3m 1 Ef -18978.640468Ha -20.4580580Ha 1.19E-02 11.4m 2 Ef -18978.648709Ha -20.4662987Ha 2.45E-03 11.4m 3 Ef -18978.648066Ha -20.4656556Ha 1.18E-03 11.4m 4 Ef -18978.647980Ha -20.4655704Ha 8.41E-04 11.4m 5 Ef -18978.647940Ha -20.4655297Ha 5.52E-04 11.4m 6 Ef -18978.647940Ha -20.4655295Ha 9.06E-05 11.5m 7 Ef -18978.647959Ha -20.4655492Ha 3.87E-05 11.5m 8 Ef -18978.647963Ha -20.4655534Ha 1.80E-05 11.5m 9 Ef -18978.647965Ha -20.4655546Ha 1.09E-05 11.5m 10 Ef -18978.647966Ha -20.4655556Ha 6.35E-06 11.5m 11 Ef -18978.647967Ha -20.4655568Ha 2.19E-06 11.6m 12 Ef -18978.647967Ha -20.4655573Ha 9.41E-07 11.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16434Ha -4.472eV Energy of Lowest Unoccupied Molecular Orbital: -0.11375Ha -3.095eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.764740 18.479818 17.715278 0.000555 0.002406 0.000050 df S 12.758369 18.178824 21.151937 -0.001016 -0.002709 -0.000881 df Au 16.906061 21.215764 8.826145 -0.001063 -0.002244 0.000153 df S 15.082864 23.331599 5.185210 0.000864 0.002547 0.000735 df Au 18.030243 24.363264 13.331554 0.000275 -0.000183 0.000193 df Au 22.315898 27.298200 14.750643 -0.000875 -0.002413 0.001915 df Au 13.065676 25.773715 11.801625 0.002146 -0.002533 -0.001549 df Au 14.555823 15.405082 13.187660 0.000081 0.000282 -0.000025 df Au 9.845223 17.683695 14.455798 0.002839 0.000787 0.001814 df Au 15.925143 10.405476 11.732693 0.002085 0.004003 -0.001866 df Au 23.234844 22.450023 13.407217 -0.000559 -0.000166 -0.000346 df Au 26.008155 20.047735 17.131211 0.003265 0.000848 0.001623 df Au 21.568312 25.624285 9.612728 0.001899 0.002297 -0.000987 df Au 27.762247 20.575673 11.993712 -0.004267 -0.000832 -0.001842 df Au 13.614774 20.910240 13.261637 0.000280 -0.000332 0.000203 df S 6.799573 14.595528 15.814550 0.000099 -0.000359 -0.000463 df S 31.619326 18.678467 10.514631 -0.000080 -0.000089 0.000415 df Au 24.063142 16.918117 13.347152 -0.000216 0.000257 -0.000166 df Au 20.014883 21.661031 17.817029 0.002043 -0.001457 -0.000106 df S 21.167895 24.335464 21.350943 -0.001438 0.001992 -0.000829 df Au 21.960018 19.554220 8.871983 -0.001016 0.002009 0.000004 df S 24.822605 20.199351 5.352142 0.001398 -0.002369 0.001361 df Au 24.403922 11.711318 14.669090 -0.002012 0.002030 0.002025 df S 20.506482 28.365169 6.104378 -0.000084 0.000097 -0.000095 df S 21.162608 31.414914 16.264197 -0.000697 -0.000044 -0.000540 df Au 19.767963 13.359560 13.302635 0.000467 0.000352 0.000363 df S 28.528610 10.591767 16.190991 0.000469 0.000240 -0.000611 df Au 23.403731 13.299352 9.545593 0.000756 -0.002484 -0.001891 df S 26.436548 12.947069 6.144682 0.000624 -0.000385 0.000460 df S 28.485309 18.330826 20.555221 0.000433 -0.000145 -0.000242 df Au 16.219972 12.077824 16.925945 -0.001230 -0.003089 0.001574 df S 13.437003 10.754410 20.291251 -0.000375 -0.000523 -0.000371 df S 12.392597 8.028470 10.119872 -0.000574 0.000073 0.000317 df S 12.862243 30.053976 10.287285 0.000318 0.000151 0.000333 df Au 20.663672 16.404351 17.786623 -0.002359 -0.001240 -0.000156 df S 22.319230 13.993716 21.302052 0.002556 0.000523 -0.000762 df Au 17.996739 16.011575 8.773577 0.002450 -0.000076 -0.000092 df S 17.194811 13.304245 5.158886 -0.001625 0.000426 0.000057 df Au 14.225844 24.531852 16.977699 -0.001907 0.001692 0.001115 df Au 11.843908 17.860712 9.394003 -0.003079 -0.000045 -0.001461 df S 10.129611 15.493884 5.887482 -0.000216 -0.000350 0.000221 df S 14.345465 27.528573 20.417787 -0.000038 0.000195 -0.000222 df Au 10.140022 12.641135 17.994984 0.000355 0.000317 -0.000005 df Au 11.241420 11.778622 8.040207 0.000397 0.000264 0.000062 df Au 17.715472 29.475200 18.282493 0.000097 -0.000149 -0.000021 df Au 16.703111 29.219954 8.226560 0.000004 -0.000237 0.000023 df Au 28.511235 14.481102 18.344459 -0.000426 0.000322 0.000236 df Au 29.021682 15.788110 8.365714 -0.000196 0.000017 -0.000000 df Au 19.483559 10.039030 7.128935 -0.000100 0.000237 0.000014 df S 21.952788 6.727702 8.816407 0.000651 -0.000336 -0.000408 df Au 20.821070 7.071578 13.112707 -0.000019 0.000191 0.000290 df Au 21.022841 10.258635 19.261283 -0.002450 0.000213 0.001461 df S 19.825294 6.391480 17.396480 0.000823 -0.000086 -0.000639 df Au 26.388072 23.870663 7.311017 -0.002239 0.001903 -0.002199 df S 28.073322 27.555828 9.167391 0.000833 -0.000529 0.000514 df Au 28.207658 26.452965 13.475600 -0.000037 -0.000046 -0.000079 df Au 25.123001 25.092491 19.476776 0.000857 -0.002423 0.001631 df S 29.150338 26.024806 17.810151 -0.000325 0.001004 -0.000075 df Au 11.063948 22.889299 7.025134 0.000014 -0.003026 -0.001537 df S 6.937832 22.540655 8.675726 -0.000077 0.001062 0.000155 df Au 7.710344 23.212536 13.012512 -0.000015 0.000011 0.000112 df Au 10.205370 21.227306 19.154773 0.001560 0.002313 0.001792 df S 7.471741 24.245866 17.336500 -0.000462 -0.000715 -0.000455 df Au 18.876298 18.889606 13.300189 -0.000328 0.000315 0.000376 df C 6.698957 15.806682 6.329684 0.000043 -0.000010 -0.000082 df C 13.485837 5.935529 7.574291 -0.000285 -0.000197 -0.000323 df C 4.838249 15.970229 18.331879 -0.000227 -0.000328 0.000449 df C 13.117853 7.335457 19.772869 -0.000212 -0.000099 0.000229 df C 4.260550 23.296628 18.257105 -0.000546 0.000075 -0.000124 df C 5.214871 25.369983 7.642858 -0.000337 0.000194 0.000147 df C 15.102581 20.874962 2.720905 -0.000109 -0.000371 -0.000390 df C 14.313486 19.950481 23.708793 0.000499 -0.000045 0.000106 df C 11.576390 29.536389 19.809859 0.000093 0.000535 0.000176 df C 23.269279 32.301882 18.879862 -0.000073 0.000272 0.000399 df C 22.492780 31.161897 6.649784 -0.000063 0.000285 -0.000226 df C 10.538105 30.269809 7.717176 0.000062 0.000335 -0.000433 df C 22.760383 21.446108 2.843516 -0.000261 0.000036 -0.000349 df C 31.408069 27.704424 8.216496 0.000498 -0.000117 0.000022 df C 29.900753 29.252664 18.841271 -0.000057 0.000239 -0.000236 df C 21.880661 22.040710 23.866462 -0.000071 -0.000301 0.000190 df C 31.635193 19.694413 20.028135 0.000223 -0.000252 0.000149 df C 28.194861 8.213649 18.700038 -0.000090 -0.000474 0.000149 df C 27.884523 9.832795 6.640246 -0.000118 0.000092 -0.000188 df C 32.995416 20.629219 7.990819 0.000166 -0.000064 -0.000558 df C 19.410241 14.490146 2.752624 0.000439 0.000077 -0.000502 df C 20.487919 3.760291 7.764486 -0.000227 -0.000212 -0.000161 df C 22.156932 4.044936 18.451059 0.000441 -0.000212 0.000122 df C 19.911402 14.452092 23.771392 -0.000209 0.000342 0.000154 df H 5.767231 14.408921 5.113216 0.000001 0.000009 0.000006 df H 6.169454 17.729544 5.763000 0.000036 0.000112 0.000096 df H 6.169150 15.498780 8.307941 -0.000025 -0.000095 -0.000040 df H 11.850815 5.411985 6.410936 0.000016 0.000065 0.000035 df H 14.273935 4.238154 8.467641 0.000126 0.000079 0.000015 df H 14.929144 6.860851 6.409220 0.000128 -0.000047 0.000101 df H 5.966699 17.165549 19.593297 -0.000019 0.000190 -0.000145 df H 3.963941 14.423455 19.400380 0.000040 0.000031 -0.000059 df H 3.360442 17.098343 17.412827 0.000044 0.000137 0.000000 df H 14.876520 6.446532 20.416653 0.000030 -0.000003 -0.000096 df H 12.821532 6.899995 17.770731 0.000133 -0.000004 -0.000024 df H 11.514689 6.663715 20.903858 0.000018 0.000042 -0.000015 df H 4.099025 23.539681 20.310451 -0.000033 0.000084 0.000038 df H 3.884942 21.331246 17.744438 0.000242 -0.000023 0.000242 df H 2.928162 24.555896 17.288565 0.000075 -0.000012 -0.000029 df H 3.334626 25.311873 8.514086 0.000033 -0.000040 -0.000105 df H 5.038816 25.280562 5.578211 0.000037 -0.000002 -0.000070 df H 6.198019 27.099132 8.197003 0.000087 -0.000045 -0.000146 df H 14.483427 19.051707 3.481299 0.000163 0.000029 0.000117 df H 17.043498 20.736200 2.010173 -0.000024 0.000096 -0.000016 df H 13.838596 21.479213 1.193198 0.000011 0.000015 0.000072 df H 15.087353 21.744525 23.021312 -0.000154 0.000058 0.000011 df H 15.832374 18.749387 24.447866 -0.000123 -0.000055 0.000043 df H 12.913889 20.305688 25.197301 -0.000044 0.000078 -0.000042 df H 11.769378 31.260058 20.945605 -0.000004 -0.000121 0.000018 df H 9.898417 28.470487 20.396747 -0.000061 -0.000126 -0.000159 df H 11.417896 30.011410 17.801121 -0.000146 -0.000123 -0.000017 df H 22.339742 33.784754 19.991454 -0.000001 -0.000016 -0.000077 df H 25.010565 33.052529 18.039387 0.000062 -0.000138 0.000016 df H 23.701155 30.669236 20.080966 0.000117 -0.000058 -0.000104 df H 22.506679 31.691840 8.651278 0.000100 -0.000123 0.000048 df H 21.745085 32.717662 5.500294 -0.000069 -0.000036 0.000087 df H 24.419390 30.685665 6.051912 0.000037 -0.000018 0.000068 df H 8.667322 30.456088 8.593685 -0.000060 -0.000264 0.000042 df H 10.597751 28.589249 6.505668 -0.000083 -0.000055 0.000091 df H 10.953911 31.969986 6.604669 -0.000067 0.000037 0.000165 df H 21.691752 19.844611 2.077398 0.000015 0.000012 0.000046 df H 23.960839 22.264602 1.363998 0.000008 0.000024 0.000056 df H 21.468544 22.885224 3.583081 0.000046 -0.000023 0.000018 df H 31.463519 28.001214 6.164704 -0.000114 0.000193 -0.000003 df H 32.416449 25.973104 8.715270 -0.000137 -0.000061 -0.000219 df H 32.260971 29.329554 9.182503 -0.000039 0.000028 0.000104 df H 28.406629 30.578701 18.317461 -0.000126 -0.000130 0.000173 df H 31.688231 29.799259 17.942514 0.000098 -0.000069 0.000088 df H 30.136261 29.216733 20.901764 0.000135 -0.000033 0.000018 df H 20.066137 21.347150 24.590454 0.000015 0.000089 0.000033 df H 22.903863 23.024622 25.377931 -0.000017 0.000035 -0.000044 df H 23.019736 20.467590 23.147107 0.000029 0.000053 -0.000072 df H 31.581131 21.659722 20.685452 -0.000019 0.000040 -0.000018 df H 32.145558 19.656923 18.021649 -0.000092 0.000197 -0.000011 df H 32.999884 18.598995 21.140947 -0.000067 -0.000016 -0.000043 df H 27.913163 6.378928 17.777632 -0.000052 0.000103 -0.000014 df H 26.591125 8.644045 19.939799 0.000087 0.000142 0.000082 df H 29.954787 8.177134 19.795969 0.000002 0.000002 -0.000034 df H 28.352605 9.529573 8.634400 0.000048 0.000046 0.000024 df H 29.599323 9.738243 5.478257 -0.000021 -0.000014 -0.000015 df H 26.518823 8.401142 6.023149 -0.000003 0.000038 0.000050 df H 34.158630 22.082174 8.906348 0.000003 -0.000001 0.000036 df H 31.521168 21.514186 6.833585 -0.000028 0.000141 0.000155 df H 34.202708 19.419502 6.815656 0.000005 0.000012 0.000119 df H 21.288036 14.824646 3.559165 -0.000043 0.000101 0.000088 df H 18.614860 16.258853 2.020939 -0.000026 -0.000004 0.000060 df H 19.525034 13.089290 1.227894 -0.000091 0.000028 0.000043 df H 18.497959 3.668404 8.309754 0.000109 0.000061 -0.000038 df H 21.539831 2.204036 8.642752 0.000124 0.000006 -0.000091 df H 20.670770 3.659287 5.701229 0.000092 0.000046 -0.000056 df H 24.071219 4.568069 17.877768 -0.000178 -0.000025 -0.000107 df H 21.630959 2.227692 17.600927 -0.000130 -0.000029 0.000099 df H 22.039756 3.915434 20.517112 -0.000021 0.000049 -0.000036 df H 20.133258 16.380569 24.495598 0.000066 -0.000057 -0.000026 df H 20.272556 13.087887 25.291248 0.000013 -0.000028 -0.000023 df H 18.002885 14.182638 23.014186 0.000013 -0.000177 -0.000006 df binding energy -20.8637653Ha -567.73218eV -13092.472kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5116488Ha Electrostatic = -1.6293778Ha Exchange-correlation = 7.3695470Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982080Ha ===================== Total DFT-D energy = -18979.0461754Ha Total Energy Binding E Time Iter Ef -18979.046175Ha -20.8637653Ha 11.7m 14 Df binding energy extrapolated to T=0K -20.8637653 Ha -567.73218 eV Evaluating last optimization step: Predicted energy change = -0.475E-04 Ha Actual energy change = -0.766E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.342341 9.779099 9.374522 2 S 6.751438 9.619819 11.193123 3 Au 8.946302 11.226899 4.670595 4 S 7.981508 12.346551 2.743895 5 Au 9.541194 12.892484 7.054755 6 Au 11.809064 14.445585 7.805704 7 Au 6.914058 13.638862 6.245151 8 Au 7.702610 8.152018 6.978609 9 Au 5.209867 9.357808 7.649679 10 Au 8.427223 5.506341 6.208674 11 Au 12.295350 11.880041 7.094794 12 Au 13.762923 10.608804 9.065446 13 Au 11.413459 13.559788 5.086837 14 Au 14.691148 10.888177 6.346799 15 Au 7.204628 11.065223 7.017756 16 S 3.598179 7.723621 8.368699 17 S 16.732227 9.884219 5.564103 18 Au 12.733666 8.952682 7.063008 19 Au 10.591420 11.462524 9.428366 20 S 11.201568 12.877773 11.298432 21 Au 11.620741 10.347647 4.694851 22 S 13.135557 10.689036 2.832231 23 Au 12.913999 6.197363 7.762548 24 S 10.851563 15.010201 3.230298 25 S 11.198770 16.624057 8.606642 26 Au 10.460755 7.069575 7.039451 27 S 15.096690 5.604922 8.567903 28 Au 12.384721 7.037714 5.051310 29 S 13.989619 6.851294 3.251625 30 S 15.073777 9.700255 10.877355 31 Au 8.583239 6.391309 8.956824 32 S 7.110556 5.690989 10.737668 33 S 6.557880 4.248483 5.355206 34 S 6.806406 15.903879 5.443797 35 Au 10.934744 8.680809 9.412275 36 S 11.810828 7.405155 11.272560 37 Au 9.523464 8.472961 4.642777 38 S 9.099102 7.040303 2.729965 39 Au 7.527992 12.981697 8.984211 40 Au 6.267526 9.451482 4.971092 41 S 5.360359 8.199011 3.115521 42 S 7.591293 14.567493 10.804628 43 Au 5.365869 6.689401 9.522536 44 Au 5.948704 6.232979 4.254694 45 Au 9.374624 15.597604 9.674679 46 Au 8.838906 15.462534 4.353308 47 Au 15.087496 7.663069 9.707470 48 Au 15.357613 8.354708 4.426945 49 Au 10.310256 5.312426 3.772470 50 S 11.616915 3.560147 4.665442 51 Au 11.018036 3.742118 6.938946 52 Au 11.124808 5.428636 10.192632 53 S 10.491094 3.382226 9.205821 54 Au 13.963966 12.631811 3.868823 55 S 14.855762 14.581916 4.851175 56 Au 14.926850 13.998306 7.130980 57 Au 13.294520 13.278374 10.306666 58 S 15.425695 13.771735 9.424726 59 Au 5.854789 12.112496 3.717541 60 S 3.671343 11.928001 4.590996 61 Au 4.080139 12.283545 6.885925 62 Au 5.400449 11.233006 10.136270 63 S 3.953875 12.830360 9.174081 64 Au 9.988907 9.995949 7.038157 65 C 3.544935 8.364536 3.349525 66 C 7.136397 3.140946 4.008142 67 C 2.560291 8.451081 9.700813 68 C 6.941669 3.881757 10.463352 69 C 2.254586 12.328045 9.661244 70 C 2.759591 13.425217 4.044426 71 C 7.991942 11.046554 1.439841 72 C 7.574371 10.557340 12.546153 73 C 6.125962 15.629984 10.482926 74 C 12.313572 17.093420 9.990793 75 C 11.902667 16.490166 3.518914 76 C 5.576525 16.018093 4.083754 77 C 12.044276 11.348792 1.504724 78 C 16.620434 14.660550 4.347982 79 C 15.822797 15.479843 9.970371 80 C 11.578747 11.663441 12.629588 81 C 16.740623 10.421834 10.598433 82 C 14.920078 4.346476 9.895634 83 C 14.755854 5.203291 3.513867 84 C 17.460422 10.916513 4.228559 85 C 10.271457 7.667855 1.456626 86 C 10.841740 1.989860 4.108789 87 C 11.724944 2.140488 9.763880 88 C 10.536660 7.647717 12.579279 89 H 3.051887 7.624873 2.705797 90 H 3.264735 9.382071 3.049648 91 H 3.264573 8.201601 4.396373 92 H 6.271181 2.863899 3.392521 93 H 7.553441 2.242734 4.480883 94 H 7.900163 3.630606 3.391613 95 H 3.157441 9.083617 10.368327 96 H 2.097627 7.632564 10.266239 97 H 1.778270 9.048054 9.214471 98 H 7.872315 3.411358 10.804028 99 H 6.784863 3.651320 9.403866 100 H 6.093311 3.526286 11.061845 101 H 2.169111 12.456663 10.747828 102 H 2.055823 11.288009 9.389952 103 H 1.549517 12.994420 9.148715 104 H 1.764608 13.394466 4.505460 105 H 2.666427 13.377898 2.951862 106 H 3.279850 14.340243 4.337667 107 H 7.664299 10.081729 1.842224 108 H 9.019031 10.973124 1.063738 109 H 7.323070 11.366310 0.631413 110 H 7.983883 11.506707 12.182354 111 H 8.378131 9.921749 12.937254 112 H 6.833736 10.745307 13.333837 113 H 6.228087 16.542110 11.083937 114 H 5.238017 15.065933 10.793494 115 H 6.042090 15.881354 9.419948 116 H 11.821683 17.878122 10.579022 117 H 13.235021 17.490645 9.546032 118 H 12.542111 16.229461 10.626389 119 H 11.910022 16.770600 4.578059 120 H 11.507003 17.313441 2.910630 121 H 12.922185 16.238154 3.202534 122 H 4.586549 16.116668 4.547582 123 H 5.608088 15.128779 3.442651 124 H 5.796560 16.917788 3.495040 125 H 11.478781 10.501316 1.099312 126 H 12.679530 11.781920 0.721797 127 H 11.360664 12.110339 1.896085 128 H 16.649777 14.817605 3.262221 129 H 17.154046 13.744375 4.611922 130 H 17.071771 15.520531 4.859171 131 H 15.032141 16.181552 9.693183 132 H 16.768690 15.769089 9.494769 133 H 15.947423 15.460829 11.060737 134 H 10.618542 11.296425 13.012708 135 H 12.120202 12.184105 13.429423 136 H 12.181520 10.830982 12.248922 137 H 16.712015 11.461831 10.946270 138 H 17.010697 10.401996 9.536646 139 H 17.462787 9.842164 11.187307 140 H 14.771010 3.375583 9.407518 141 H 14.071417 4.574232 10.551687 142 H 15.851391 4.327153 10.475575 143 H 15.003553 5.042833 4.569128 144 H 15.663287 5.153256 2.898969 145 H 14.033157 4.445693 3.187313 146 H 18.075969 11.685383 4.713036 147 H 16.680284 11.384817 3.616177 148 H 18.099294 10.276358 3.606690 149 H 11.265143 7.844865 1.883429 150 H 9.850560 8.603814 1.069435 151 H 10.332203 6.926554 0.649774 152 H 9.788698 1.941236 4.397332 153 H 11.398388 1.166326 4.573547 154 H 10.938501 1.936412 3.016961 155 H 12.737940 2.417318 9.460508 156 H 11.446610 1.178844 9.314009 157 H 11.662937 2.071958 10.857188 158 H 10.654061 8.668224 12.962512 159 H 10.727775 6.925811 13.383552 160 H 9.526716 7.505129 12.178583 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.559E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.178320 Norm of Displacement of Cartesian Coordinates: 0.187106 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 27 -18979.0461754 -0.0000766 0.000908 0.031514 Step 27 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.765732E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.907895E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.315142E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647806Ha -20.4653959Ha 1.52E-02 11.8m 1 Ef -18978.640552Ha -20.4581416Ha 1.19E-02 11.8m 2 Ef -18978.648817Ha -20.4664068Ha 2.46E-03 11.8m 3 Ef -18978.648147Ha -20.4657370Ha 1.19E-03 11.8m 4 Ef -18978.648061Ha -20.4656508Ha 8.48E-04 11.8m 5 Ef -18978.648017Ha -20.4656070Ha 5.42E-04 11.9m 6 Ef -18978.648018Ha -20.4656075Ha 9.04E-05 11.9m 7 Ef -18978.648037Ha -20.4656271Ha 3.88E-05 11.9m 8 Ef -18978.648041Ha -20.4656314Ha 1.82E-05 11.9m 9 Ef -18978.648043Ha -20.4656328Ha 1.10E-05 11.9m 10 Ef -18978.648044Ha -20.4656336Ha 6.63E-06 12.0m 11 Ef -18978.648045Ha -20.4656347Ha 2.31E-06 12.0m 12 Ef -18978.648045Ha -20.4656352Ha 1.02E-06 12.0m 13 Ef -18978.648045Ha -20.4656353Ha 6.15E-07 12.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16450Ha -4.476eV Energy of Lowest Unoccupied Molecular Orbital: -0.11384Ha -3.098eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.763218 18.476815 17.715696 0.000703 0.002416 0.000019 df S 12.754971 18.177553 21.152717 -0.001238 -0.002734 -0.000853 df Au 16.905738 21.214966 8.830535 -0.001065 -0.002255 0.000337 df S 15.086454 23.326813 5.183178 0.000786 0.002670 0.000700 df Au 18.030805 24.364365 13.329919 0.000365 -0.000139 0.000130 df Au 22.315928 27.303123 14.746004 -0.000842 -0.002555 0.001719 df Au 13.066052 25.774035 11.797149 0.002124 -0.002702 -0.001441 df Au 14.554731 15.402292 13.189785 0.000092 0.000224 -0.000045 df Au 9.840845 17.680641 14.454458 0.002891 0.000929 0.001653 df Au 15.923278 10.402586 11.734070 0.002188 0.004042 -0.001687 df Au 23.233738 22.453735 13.411363 -0.000504 0.000078 -0.000302 df Au 26.011389 20.050650 17.130723 0.003345 0.000859 0.001556 df Au 21.568839 25.626175 9.614743 0.001790 0.002433 -0.000888 df Au 27.760884 20.578057 11.997163 -0.004463 -0.000689 -0.001690 df Au 13.609075 20.910723 13.262540 0.000137 -0.000256 0.000150 df S 6.798252 14.588006 15.818009 -0.000013 -0.000470 -0.000510 df S 31.621503 18.680168 10.516370 0.000146 -0.000162 0.000542 df Au 24.062206 16.918011 13.351520 -0.000231 0.000222 -0.000185 df Au 20.007739 21.663332 17.820228 0.001991 -0.001597 -0.000177 df S 21.162635 24.342529 21.352446 -0.001336 0.002282 -0.000865 df Au 21.959596 19.549786 8.876824 -0.001053 0.001927 -0.000007 df S 24.825413 20.194940 5.358368 0.001707 -0.002375 0.001539 df Au 24.406688 11.708796 14.668304 -0.002372 0.002107 0.001699 df S 20.513031 28.363427 6.104950 -0.000233 -0.000136 -0.000017 df S 21.162565 31.419474 16.261831 -0.000750 -0.000078 -0.000597 df Au 19.768943 13.354965 13.307560 0.000629 0.000212 0.000391 df S 28.534933 10.590380 16.193501 0.000726 -0.000012 -0.000583 df Au 23.405035 13.297004 9.551930 0.000919 -0.002587 -0.001835 df S 26.435042 12.947504 6.151911 0.000568 -0.000274 0.000631 df S 28.491477 18.334224 20.550909 0.000310 -0.000253 -0.000325 df Au 16.217499 12.071938 16.925151 -0.001340 -0.003112 0.001555 df S 13.438125 10.745805 20.289556 -0.000375 -0.000441 -0.000468 df S 12.388604 8.027225 10.114584 -0.000782 -0.000036 0.000375 df S 12.863669 30.055769 10.278386 0.000280 0.000331 0.000483 df Au 20.664567 16.409594 17.789488 -0.002449 -0.001037 -0.000213 df S 22.321337 13.997824 21.306082 0.002764 0.000412 -0.000682 df Au 17.993662 16.010779 8.778058 0.002417 -0.000009 -0.000094 df S 17.194850 13.308477 5.157624 -0.001573 0.000266 0.000088 df Au 14.225133 24.536895 16.972533 -0.001833 0.001704 0.000996 df Au 11.841446 17.857106 9.397206 -0.003137 -0.000195 -0.001457 df S 10.126559 15.497006 5.889326 -0.000123 -0.000272 0.000332 df S 14.342988 27.534080 20.412125 -0.000006 0.000218 -0.000178 df Au 10.141602 12.630788 17.992964 0.000475 0.000164 0.000038 df Au 11.238003 11.779847 8.037559 0.000334 0.000364 -0.000061 df Au 17.711064 29.480671 18.273422 0.000092 -0.000123 -0.000086 df Au 16.708537 29.219842 8.222070 0.000227 -0.000194 -0.000146 df Au 28.517054 14.481859 18.347296 -0.000328 0.000627 0.000440 df Au 29.021117 15.788094 8.369652 -0.000321 -0.000163 -0.000200 df Au 19.480171 10.043608 7.130051 0.000032 0.000192 0.000079 df S 21.939001 6.729169 8.819871 0.000399 -0.000068 -0.000192 df Au 20.819486 7.077348 13.117252 -0.000006 0.000306 0.000258 df Au 21.028868 10.263549 19.260899 -0.002470 0.000248 0.001315 df S 19.836496 6.392411 17.401948 0.000838 0.000038 -0.000780 df Au 26.390678 23.865286 7.317354 -0.002291 0.001913 -0.002031 df S 28.082472 27.549987 9.164470 0.000721 -0.000731 0.000508 df Au 28.206885 26.453362 13.474353 -0.000058 -0.000162 -0.000053 df Au 25.112996 25.096702 19.469062 0.000880 -0.002456 0.001449 df S 29.140581 26.032777 17.810327 -0.000626 0.000952 -0.000102 df Au 11.069488 22.891228 7.028774 0.000084 -0.003072 -0.001394 df S 6.940532 22.550265 8.672534 0.000038 0.000995 0.000248 df Au 7.719019 23.212553 13.009122 0.000130 -0.000012 0.000168 df Au 10.206217 21.223147 19.146308 0.001639 0.002245 0.001607 df S 7.468192 24.240050 17.332720 -0.000345 -0.000717 -0.000597 df Au 18.874107 18.889133 13.303905 -0.000331 0.000307 0.000433 df C 6.696398 15.808599 6.336220 0.000126 -0.000063 0.000077 df C 13.479773 5.938441 7.563342 -0.000050 -0.000283 -0.000436 df C 4.841153 15.958183 18.342296 -0.000230 -0.000145 0.000573 df C 13.119511 7.327431 19.767667 -0.000096 -0.000016 0.000109 df C 4.255853 23.278391 18.242770 -0.000889 0.000025 -0.000012 df C 5.224060 25.388900 7.648620 -0.000582 0.000479 -0.000071 df C 15.090795 20.867331 2.720261 0.000046 -0.000495 -0.000514 df C 14.314620 19.953382 23.705435 0.000557 0.000114 0.000273 df C 11.571606 29.540105 19.807618 0.000035 0.000518 0.000082 df C 23.263901 32.303410 18.884143 0.000119 0.000221 0.000554 df C 22.497739 31.161182 6.657506 0.000091 0.000330 -0.000110 df C 10.549105 30.270499 7.697715 -0.000142 0.000182 -0.000499 df C 22.761336 21.443399 2.849473 -0.000500 0.000195 -0.000537 df C 31.420732 27.690784 8.220346 0.000757 0.000153 -0.000155 df C 29.886534 29.262671 18.842472 0.000246 0.000492 -0.000092 df C 21.884108 22.048775 23.868792 -0.000081 -0.000554 0.000395 df C 31.642144 19.693208 20.014221 0.000194 -0.000194 -0.000077 df C 28.205509 8.210831 18.701887 -0.000257 -0.000563 0.000218 df C 27.880395 9.833206 6.653108 -0.000215 0.000166 -0.000161 df C 32.992678 20.627220 7.985514 0.000122 0.000110 -0.000661 df C 19.411848 14.497193 2.753364 0.000456 0.000290 -0.000678 df C 20.465393 3.762868 7.772270 -0.000293 -0.000501 -0.000428 df C 22.176523 4.049744 18.450949 0.000483 -0.000557 0.000261 df C 19.906068 14.455284 23.770040 -0.000388 0.000350 0.000291 df H 5.763578 14.405774 5.126267 -0.000022 -0.000026 0.000007 df H 6.164920 17.728814 5.761872 0.000033 0.000143 0.000026 df H 6.168769 15.507733 8.316087 -0.000057 -0.000084 -0.000067 df H 11.841420 5.413709 6.405246 -0.000005 0.000058 0.000068 df H 14.272477 4.241096 8.452470 0.000092 0.000062 0.000014 df H 14.916821 6.867963 6.394135 0.000033 -0.000016 0.000051 df H 5.972471 17.145674 19.608309 -0.000021 0.000123 -0.000124 df H 3.964502 14.408202 19.404324 0.000024 0.000009 -0.000085 df H 3.364502 17.091617 17.428051 0.000018 0.000102 -0.000010 df H 14.878318 6.436786 20.408861 0.000016 -0.000047 -0.000046 df H 12.819034 6.894219 17.765738 0.000057 0.000008 0.000003 df H 11.517476 6.654960 20.900035 0.000000 0.000042 -0.000005 df H 4.090206 23.511976 20.296850 0.000014 0.000081 0.000036 df H 3.886919 21.314301 17.720217 0.000253 -0.000051 0.000208 df H 2.924039 24.539278 17.275823 0.000136 -0.000009 -0.000060 df H 3.349153 25.337270 8.531155 0.000096 -0.000072 -0.000025 df H 5.037482 25.300470 5.585002 0.000069 -0.000032 -0.000043 df H 6.218829 27.111972 8.199781 0.000105 -0.000090 -0.000117 df H 14.479184 19.044500 3.487533 0.000094 0.000063 0.000116 df H 17.025235 20.731440 1.991497 -0.000064 0.000124 -0.000066 df H 13.810449 21.468771 1.205174 -0.000079 -0.000011 0.000158 df H 15.079242 21.750212 23.015078 -0.000119 0.000004 -0.000027 df H 15.841717 18.756993 24.434646 -0.000156 -0.000059 -0.000001 df H 12.920583 20.301212 25.200901 -0.000034 0.000036 -0.000038 df H 11.770967 31.267480 20.936610 0.000027 -0.000142 0.000043 df H 9.895810 28.477345 20.406654 -0.000084 -0.000107 -0.000121 df H 11.404652 30.008116 17.798064 -0.000135 -0.000102 0.000005 df H 22.330031 33.782649 19.996990 -0.000013 -0.000022 -0.000077 df H 25.004982 33.059102 18.047828 0.000038 -0.000103 -0.000003 df H 23.694730 30.668888 20.082803 0.000061 -0.000020 -0.000095 df H 22.503442 31.691739 8.658889 0.000040 -0.000090 0.000056 df H 21.752911 32.716173 5.505022 -0.000097 -0.000041 0.000072 df H 24.426464 30.685604 6.066032 0.000024 -0.000005 0.000053 df H 8.676579 30.482257 8.564624 -0.000080 -0.000180 0.000043 df H 10.601154 28.580837 6.498893 -0.000017 -0.000010 0.000063 df H 10.985425 31.958209 6.574464 -0.000017 0.000020 0.000154 df H 21.684573 19.843979 2.090666 0.000047 0.000028 0.000024 df H 23.961992 22.251884 1.364678 0.000007 -0.000022 0.000041 df H 21.477537 22.889063 3.589424 0.000125 -0.000069 0.000056 df H 31.481954 27.986111 6.168687 -0.000123 0.000118 0.000009 df H 32.421040 25.955750 8.722665 -0.000186 -0.000093 -0.000194 df H 32.274743 29.312182 9.190988 -0.000094 -0.000071 0.000178 df H 28.386971 30.584133 18.322769 -0.000171 -0.000176 0.000197 df H 31.670242 29.814008 17.939680 0.000014 -0.000083 0.000019 df H 30.123896 29.224323 20.902540 0.000025 -0.000069 -0.000004 df H 20.072179 21.359106 24.602537 0.000038 0.000118 0.000026 df H 22.915709 23.034321 25.373435 -0.000022 0.000052 -0.000078 df H 23.019312 20.474720 23.145627 0.000081 0.000112 -0.000086 df H 31.592165 21.661809 20.662380 0.000044 0.000053 0.000061 df H 32.152074 19.643342 18.008119 -0.000078 0.000125 0.000039 df H 33.005524 18.601943 21.132889 -0.000085 -0.000026 -0.000006 df H 27.924702 6.376559 17.778505 0.000030 0.000115 -0.000042 df H 26.604723 8.640230 19.945537 0.000144 0.000175 0.000090 df H 29.968060 8.174587 19.793769 0.000025 -0.000015 -0.000056 df H 28.340367 9.529424 8.649016 0.000057 0.000019 0.000009 df H 29.600575 9.737482 5.499265 0.000024 -0.000019 0.000032 df H 26.516811 8.402024 6.030442 0.000001 0.000079 0.000041 df H 34.171100 22.071920 8.894746 0.000058 -0.000043 0.000027 df H 31.515015 21.520721 6.839433 -0.000035 0.000111 0.000158 df H 34.184717 19.411691 6.800774 0.000013 -0.000001 0.000134 df H 21.287391 14.834990 3.563698 -0.000050 0.000039 0.000107 df H 18.613811 16.263000 2.018138 -0.000034 -0.000035 0.000082 df H 19.532736 13.093493 1.231845 -0.000092 -0.000008 0.000101 df H 18.476383 3.678217 8.321394 0.000146 0.000083 0.000022 df H 21.513873 2.205800 8.652927 0.000070 0.000039 -0.000020 df H 20.646002 3.660421 5.709200 0.000109 0.000119 0.000006 df H 24.088129 4.580484 17.875664 -0.000170 0.000013 -0.000101 df H 21.655129 2.232885 17.597634 -0.000091 0.000034 0.000029 df H 22.062573 3.919065 20.516967 0.000016 0.000135 -0.000052 df H 20.121201 16.386527 24.488448 0.000083 -0.000080 -0.000069 df H 20.268457 13.096690 25.294618 0.000029 -0.000013 -0.000013 df H 18.000401 14.178199 23.008529 0.000034 -0.000167 -0.000037 df binding energy -20.8638536Ha -567.73458eV -13092.527kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5321421Ha Electrostatic = -1.6085215Ha Exchange-correlation = 7.3691060Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982183Ha ===================== Total DFT-D energy = -18979.0462637Ha Total Energy Binding E Time Iter Ef -18979.046264Ha -20.8638536Ha 12.1m 15 Df binding energy extrapolated to T=0K -20.8638536 Ha -567.73458 eV Evaluating last optimization step: Predicted energy change = -0.559E-04 Ha Actual energy change = -0.883E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.341536 9.777510 9.374743 2 S 6.749640 9.619147 11.193536 3 Au 8.946132 11.226477 4.672918 4 S 7.983408 12.344018 2.742819 5 Au 9.541491 12.893067 7.053889 6 Au 11.809080 14.448190 7.803249 7 Au 6.914257 13.639032 6.242783 8 Au 7.702032 8.150542 6.979734 9 Au 5.207551 9.356193 7.648970 10 Au 8.426236 5.504812 6.209402 11 Au 12.294765 11.882005 7.096988 12 Au 13.764634 10.610347 9.065188 13 Au 11.413738 13.560788 5.087903 14 Au 14.690427 10.889439 6.348625 15 Au 7.201612 11.065478 7.018234 16 S 3.597480 7.719640 8.370530 17 S 16.733379 9.885119 5.565023 18 Au 12.733171 8.952626 7.065320 19 Au 10.587640 11.463741 9.430058 20 S 11.198784 12.881512 11.299228 21 Au 11.620518 10.345301 4.697413 22 S 13.137043 10.686702 2.835526 23 Au 12.915463 6.196028 7.762132 24 S 10.855028 15.009279 3.230600 25 S 11.198747 16.626470 8.605391 26 Au 10.461274 7.067143 7.042057 27 S 15.100036 5.604188 8.569232 28 Au 12.385411 7.036472 5.054664 29 S 13.988822 6.851524 3.255451 30 S 15.077040 9.702053 10.875073 31 Au 8.581931 6.388194 8.956404 32 S 7.111150 5.686435 10.736771 33 S 6.555767 4.247825 5.352407 34 S 6.807160 15.904828 5.439088 35 Au 10.935218 8.683583 9.413792 36 S 11.811943 7.407330 11.274693 37 Au 9.521836 8.472539 4.645148 38 S 9.099123 7.042543 2.729297 39 Au 7.527616 12.984366 8.981478 40 Au 6.266223 9.449573 4.972787 41 S 5.358744 8.200662 3.116497 42 S 7.589982 14.570408 10.801631 43 Au 5.366705 6.683925 9.521466 44 Au 5.946895 6.233627 4.253293 45 Au 9.372292 15.600499 9.669879 46 Au 8.841777 15.462475 4.350932 47 Au 15.090575 7.663470 9.708971 48 Au 15.357314 8.354700 4.429029 49 Au 10.308463 5.314849 3.773061 50 S 11.609619 3.560923 4.667275 51 Au 11.017198 3.745171 6.941351 52 Au 11.127998 5.431236 10.192429 53 S 10.497022 3.382718 9.208714 54 Au 13.965345 12.628965 3.872177 55 S 14.860604 14.578825 4.849629 56 Au 14.926441 13.998516 7.130320 57 Au 13.289225 13.280603 10.302584 58 S 15.420531 13.775953 9.424819 59 Au 5.857721 12.113516 3.719467 60 S 3.672772 11.933086 4.589308 61 Au 4.084729 12.283554 6.884131 62 Au 5.400898 11.230806 10.131790 63 S 3.951997 12.827282 9.172080 64 Au 9.987747 9.995699 7.040123 65 C 3.543581 8.365551 3.352983 66 C 7.133188 3.142487 4.002348 67 C 2.561828 8.444707 9.706325 68 C 6.942546 3.877509 10.460599 69 C 2.252101 12.318394 9.653658 70 C 2.764454 13.435227 4.047475 71 C 7.985705 11.042516 1.439500 72 C 7.574971 10.558875 12.544376 73 C 6.123430 15.631951 10.481740 74 C 12.310726 17.094229 9.993058 75 C 11.905291 16.489788 3.523000 76 C 5.582346 16.018458 4.073455 77 C 12.044780 11.347358 1.507876 78 C 16.627135 14.653332 4.350020 79 C 15.815273 15.485139 9.971007 80 C 11.580571 11.667709 12.630821 81 C 16.744302 10.421197 10.591070 82 C 14.925713 4.344985 9.896612 83 C 14.753670 5.203509 3.520673 84 C 17.458973 10.915455 4.225752 85 C 10.272308 7.671584 1.457018 86 C 10.829820 1.991224 4.112908 87 C 11.735311 2.143032 9.763822 88 C 10.533837 7.649407 12.578564 89 H 3.049954 7.623208 2.712703 90 H 3.262335 9.381684 3.049051 91 H 3.264372 8.206339 4.400684 92 H 6.266210 2.864811 3.389510 93 H 7.552670 2.244291 4.472855 94 H 7.893642 3.634370 3.383631 95 H 3.160496 9.073100 10.376270 96 H 2.097924 7.624492 10.268326 97 H 1.780418 9.044494 9.222527 98 H 7.873267 3.406201 10.799904 99 H 6.783540 3.648264 9.401224 100 H 6.094786 3.521653 11.059822 101 H 2.164444 12.442002 10.740630 102 H 2.056869 11.279042 9.377135 103 H 1.547335 12.985626 9.141972 104 H 1.772295 13.407906 4.514493 105 H 2.665721 13.388432 2.955456 106 H 3.290862 14.347038 4.339137 107 H 7.662054 10.077916 1.845523 108 H 9.009366 10.970605 1.053855 109 H 7.308175 11.360784 0.637751 110 H 7.979591 11.509717 12.179055 111 H 8.383076 9.925773 12.930258 112 H 6.837278 10.742939 13.335743 113 H 6.228928 16.546038 11.079177 114 H 5.236637 15.069562 10.798736 115 H 6.035082 15.879611 9.418330 116 H 11.816544 17.877008 10.581951 117 H 13.232066 17.494123 9.550499 118 H 12.538711 16.229277 10.627362 119 H 11.908309 16.770546 4.582087 120 H 11.511145 17.312653 2.913132 121 H 12.925928 16.238123 3.210006 122 H 4.591448 16.130516 4.532204 123 H 5.609889 15.124327 3.439066 124 H 5.813236 16.911556 3.479056 125 H 11.474982 10.500981 1.106333 126 H 12.680140 11.775190 0.722157 127 H 11.365423 12.112371 1.899441 128 H 16.659532 14.809612 3.264328 129 H 17.156475 13.735191 4.615836 130 H 17.079058 15.511339 4.863661 131 H 15.021738 16.184426 9.695992 132 H 16.759170 15.776894 9.493270 133 H 15.940879 15.464846 11.061148 134 H 10.621739 11.302752 13.019102 135 H 12.126471 12.189238 13.427044 136 H 12.181295 10.834755 12.248138 137 H 16.717854 11.462936 10.934061 138 H 17.014145 10.394809 9.529486 139 H 17.465771 9.843725 11.183043 140 H 14.777116 3.374330 9.407979 141 H 14.078613 4.572213 10.554724 142 H 15.858415 4.325805 10.474412 143 H 14.997076 5.042754 4.576862 144 H 15.663950 5.152853 2.910086 145 H 14.032092 4.446160 3.191173 146 H 18.082567 11.679957 4.706897 147 H 16.677028 11.388275 3.619272 148 H 18.089773 10.272225 3.598815 149 H 11.264802 7.850339 1.885828 150 H 9.850005 8.606009 1.067952 151 H 10.336279 6.928778 0.651864 152 H 9.777281 1.946428 4.403492 153 H 11.384651 1.167259 4.578932 154 H 10.925394 1.937012 3.021178 155 H 12.746889 2.423888 9.459394 156 H 11.459401 1.181592 9.312267 157 H 11.675011 2.073880 10.857111 158 H 10.647681 8.671377 12.958728 159 H 10.725606 6.930470 13.385336 160 H 9.525402 7.502780 12.175589 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.626E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.190335 Norm of Displacement of Cartesian Coordinates: 0.194472 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 28 -18979.0462637 -0.0000883 0.000932 0.034696 Step 28 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.882850E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.931778E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.346957E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647854Ha -20.4654444Ha 1.52E-02 12.2m 1 Ef -18978.640654Ha -20.4582437Ha 1.19E-02 12.2m 2 Ef -18978.648939Ha -20.4665292Ha 2.48E-03 12.2m 3 Ef -18978.648247Ha -20.4658366Ha 1.19E-03 12.3m 4 Ef -18978.648159Ha -20.4657489Ha 8.49E-04 12.3m 5 Ef -18978.648114Ha -20.4657035Ha 5.35E-04 12.3m 6 Ef -18978.648114Ha -20.4657044Ha 9.03E-05 12.3m 7 Ef -18978.648134Ha -20.4657241Ha 3.91E-05 12.3m 8 Ef -18978.648139Ha -20.4657287Ha 1.87E-05 12.4m 9 Ef -18978.648140Ha -20.4657301Ha 1.11E-05 12.4m 10 Ef -18978.648141Ha -20.4657308Ha 6.67E-06 12.4m 11 Ef -18978.648142Ha -20.4657317Ha 2.46E-06 12.4m 12 Ef -18978.648142Ha -20.4657321Ha 1.19E-06 12.4m 13 Ef -18978.648142Ha -20.4657323Ha 7.09E-07 12.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16466Ha -4.481eV Energy of Lowest Unoccupied Molecular Orbital: -0.11391Ha -3.100eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.761356 18.473940 17.713710 0.000814 0.002424 0.000039 df S 12.753490 18.176969 21.151927 -0.001377 -0.002642 -0.000868 df Au 16.906030 21.214638 8.832894 -0.001094 -0.002215 0.000401 df S 15.090706 23.323367 5.181125 0.000738 0.002691 0.000626 df Au 18.030316 24.366194 13.327084 0.000407 -0.000050 0.000058 df Au 22.314907 27.307745 14.743567 -0.000799 -0.002634 0.001595 df Au 13.065537 25.774665 11.791611 0.002085 -0.002877 -0.001368 df Au 14.553040 15.398304 13.190437 0.000106 0.000068 -0.000072 df Au 9.836243 17.677159 14.454595 0.002852 0.001069 0.001585 df Au 15.919306 10.400200 11.732588 0.002242 0.004061 -0.001591 df Au 23.233902 22.457576 13.414856 -0.000390 0.000317 -0.000248 df Au 26.015024 20.052704 17.129478 0.003449 0.000804 0.001491 df Au 21.569297 25.628225 9.616900 0.001641 0.002588 -0.000842 df Au 27.761158 20.580589 12.000219 -0.004609 -0.000510 -0.001561 df Au 13.602137 20.911535 13.261600 -0.000039 -0.000112 0.000098 df S 6.798524 14.580058 15.826251 -0.000162 -0.000568 -0.000434 df S 31.623722 18.680328 10.516022 0.000395 -0.000221 0.000521 df Au 24.062597 16.917146 13.355098 -0.000191 0.000154 -0.000186 df Au 20.000250 21.665410 17.821468 0.001934 -0.001713 -0.000182 df S 21.156353 24.347673 21.352403 -0.001279 0.002468 -0.000873 df Au 21.959715 19.545639 8.880077 -0.001087 0.001872 -0.000081 df S 24.829258 20.191609 5.363353 0.001962 -0.002293 0.001601 df Au 24.409907 11.705529 14.667108 -0.002680 0.002144 0.001419 df S 20.519989 28.361544 6.106002 -0.000362 -0.000319 0.000099 df S 21.162055 31.423555 16.262401 -0.000728 -0.000077 -0.000521 df Au 19.770003 13.348113 13.310190 0.000753 0.000034 0.000419 df S 28.540912 10.591788 16.199216 0.000951 -0.000209 -0.000399 df Au 23.407783 13.295001 9.557201 0.001121 -0.002647 -0.001781 df S 26.434101 12.946626 6.157411 0.000501 -0.000067 0.000786 df S 28.497302 18.340185 20.547457 0.000206 -0.000349 -0.000435 df Au 16.215584 12.066267 16.922930 -0.001475 -0.003127 0.001544 df S 13.443191 10.738116 20.289469 -0.000372 -0.000368 -0.000545 df S 12.381615 8.029808 10.106040 -0.000936 -0.000151 0.000317 df S 12.865386 30.057661 10.268293 0.000204 0.000487 0.000510 df Au 20.664985 16.414377 17.790147 -0.002519 -0.000832 -0.000241 df S 22.322767 13.999566 21.306226 0.002876 0.000300 -0.000598 df Au 17.990755 16.009981 8.781374 0.002364 0.000023 -0.000119 df S 17.194507 13.309194 5.158431 -0.001379 0.000099 0.000075 df Au 14.223891 24.541607 16.966582 -0.001750 0.001766 0.000890 df Au 11.838667 17.852472 9.399325 -0.003154 -0.000388 -0.001485 df S 10.120605 15.503583 5.887904 -0.000043 -0.000234 0.000450 df S 14.339813 27.537536 20.407091 -0.000008 0.000337 -0.000168 df Au 10.145343 12.621338 17.995015 0.000578 0.000053 0.000062 df Au 11.231601 11.784633 8.031915 0.000296 0.000470 -0.000145 df Au 17.706211 29.484835 18.266500 0.000084 -0.000130 -0.000149 df Au 16.714253 29.219796 8.217471 0.000428 -0.000167 -0.000283 df Au 28.522671 14.485089 18.350806 -0.000252 0.000813 0.000553 df Au 29.021010 15.786814 8.371821 -0.000429 -0.000326 -0.000368 df Au 19.475519 10.044241 7.131369 0.000149 0.000070 0.000102 df S 21.924430 6.729603 8.824568 0.000015 0.000262 0.000084 df Au 20.817892 7.078947 13.121356 0.000002 0.000298 0.000146 df Au 21.035512 10.265224 19.258539 -0.002476 0.000232 0.001196 df S 19.848075 6.390825 17.405974 0.000990 0.000150 -0.000944 df Au 26.395316 23.859635 7.323112 -0.002281 0.001955 -0.001888 df S 28.091001 27.542220 9.164095 0.000670 -0.001064 0.000623 df Au 28.205559 26.454105 13.474104 -0.000009 -0.000221 -0.000005 df Au 25.102560 25.103268 19.461984 0.000972 -0.002423 0.001271 df S 29.129200 26.042436 17.809508 -0.000987 0.000940 -0.000306 df Au 11.075427 22.896058 7.032146 0.000065 -0.003078 -0.001234 df S 6.945809 22.562120 8.671204 0.000192 0.001097 0.000463 df Au 7.728835 23.212053 13.006123 0.000241 -0.000019 0.000195 df Au 10.205212 21.216845 19.138737 0.001655 0.002161 0.001467 df S 7.464213 24.230581 17.328274 -0.000325 -0.000862 -0.000829 df Au 18.871952 18.888351 13.305788 -0.000344 0.000285 0.000511 df C 6.691086 15.816479 6.339762 0.000175 -0.000067 0.000198 df C 13.471235 5.943865 7.551692 0.000251 -0.000259 -0.000375 df C 4.846863 15.948312 18.355610 -0.000141 0.000151 0.000469 df C 13.126335 7.320341 19.764072 0.000098 0.000100 -0.000069 df C 4.250969 23.259249 18.225750 -0.000925 -0.000020 0.000136 df C 5.233299 25.407827 7.658726 -0.000625 0.000603 -0.000304 df C 15.081621 20.861047 2.721350 0.000205 -0.000431 -0.000434 df C 14.317190 19.958324 23.698685 0.000376 0.000234 0.000341 df C 11.565077 29.539056 19.805634 -0.000063 0.000239 -0.000044 df C 23.258480 32.304534 18.889634 0.000314 0.000070 0.000492 df C 22.504820 31.158712 6.664303 0.000231 0.000242 0.000078 df C 10.559941 30.271821 7.678755 -0.000358 -0.000103 -0.000350 df C 22.761771 21.441739 2.857272 -0.000568 0.000291 -0.000522 df C 31.432409 27.677671 8.230041 0.000736 0.000417 -0.000301 df C 29.873491 29.274170 18.839108 0.000495 0.000538 0.000087 df C 21.886336 22.053777 23.867281 -0.000095 -0.000644 0.000427 df C 31.647139 19.697519 20.000976 0.000064 -0.000051 -0.000261 df C 28.214223 8.213088 18.707595 -0.000369 -0.000430 0.000185 df C 27.876774 9.831903 6.665700 -0.000258 0.000205 -0.000089 df C 32.988637 20.625275 7.980099 0.000004 0.000291 -0.000503 df C 19.412210 14.498661 2.756448 0.000273 0.000426 -0.000586 df C 20.444253 3.763260 7.784827 -0.000223 -0.000599 -0.000555 df C 22.194993 4.052393 18.449242 0.000320 -0.000724 0.000335 df C 19.901434 14.453900 23.765336 -0.000436 0.000207 0.000309 df H 5.756143 14.407591 5.138420 -0.000044 -0.000037 -0.000007 df H 6.158136 17.733067 5.754861 0.000011 0.000114 -0.000043 df H 6.166410 15.526182 8.321980 -0.000065 -0.000050 -0.000059 df H 11.830000 5.416331 6.398749 -0.000027 0.000022 0.000078 df H 14.267970 4.246864 8.437689 0.000005 0.000015 0.000009 df H 14.901545 6.876743 6.377125 -0.000101 0.000032 -0.000035 df H 5.981423 17.126724 19.627038 -0.000010 -0.000008 -0.000040 df H 3.966643 14.396250 19.412111 0.000001 -0.000021 -0.000068 df H 3.371678 17.086988 17.445901 -0.000020 0.000004 -0.000017 df H 14.886309 6.429106 20.401241 -0.000009 -0.000072 0.000034 df H 12.819170 6.889024 17.762815 -0.000057 0.000013 0.000033 df H 11.527082 6.645930 20.899564 -0.000021 0.000017 0.000011 df H 4.081735 23.477280 20.281136 0.000069 0.000105 0.000001 df H 3.882407 21.299475 17.686624 0.000171 -0.000065 0.000128 df H 2.921277 24.527327 17.265235 0.000154 -0.000032 -0.000112 df H 3.363572 25.359195 8.552344 0.000136 -0.000091 0.000070 df H 5.035546 25.322270 5.596231 0.000068 -0.000074 0.000009 df H 6.235700 27.126509 8.209023 0.000077 -0.000120 -0.000053 df H 14.474702 19.038643 3.493489 0.000007 0.000054 0.000070 df H 17.010825 20.725690 1.978310 -0.000072 0.000127 -0.000114 df H 13.788888 21.459496 1.215437 -0.000191 -0.000072 0.000213 df H 15.071549 21.758195 23.004968 -0.000004 -0.000066 -0.000059 df H 15.854910 18.768850 24.416821 -0.000118 -0.000037 -0.000048 df H 12.930340 20.297737 25.202740 -0.000009 -0.000014 -0.000020 df H 11.769313 31.271197 20.926824 0.000044 -0.000103 0.000063 df H 9.892259 28.479326 20.418034 -0.000070 -0.000040 -0.000023 df H 11.390423 30.000210 17.795300 -0.000050 -0.000030 0.000031 df H 22.320584 33.780176 20.004215 -0.000022 -0.000016 -0.000039 df H 24.998816 33.066230 18.057360 -0.000010 -0.000025 -0.000021 df H 23.688351 30.668957 20.087033 -0.000045 0.000031 -0.000031 df H 22.501570 31.693042 8.664648 -0.000035 -0.000018 0.000045 df H 21.765869 32.712675 5.506389 -0.000095 -0.000017 0.000043 df H 24.435428 30.681534 6.080409 -0.000013 0.000020 -0.000003 df H 8.687001 30.513650 8.536363 -0.000057 0.000013 0.000005 df H 10.601362 28.572629 6.493335 0.000098 0.000062 -0.000014 df H 11.018090 31.945030 6.542614 0.000027 -0.000011 0.000119 df H 21.676791 19.844305 2.105868 0.000062 0.000032 -0.000009 df H 23.960353 22.241156 1.365862 -0.000002 -0.000060 0.000014 df H 21.485198 22.893206 3.598071 0.000142 -0.000088 0.000080 df H 31.502774 27.965250 6.177749 -0.000102 0.000046 0.000032 df H 32.428293 25.942940 8.742743 -0.000175 -0.000107 -0.000139 df H 32.284566 29.299632 9.200833 -0.000098 -0.000193 0.000245 df H 28.372826 30.593967 18.318076 -0.000165 -0.000136 0.000190 df H 31.655326 29.826224 17.933460 -0.000098 -0.000058 -0.000085 df H 30.109935 29.237529 20.899117 -0.000074 -0.000084 -0.000036 df H 20.077068 21.364884 24.608194 0.000052 0.000109 0.000021 df H 22.924113 23.039353 25.367754 0.000001 0.000044 -0.000073 df H 23.019138 20.479596 23.140758 0.000110 0.000135 -0.000056 df H 31.598188 21.670270 20.636472 0.000091 0.000038 0.000137 df H 32.158593 19.631582 17.995889 -0.000033 0.000016 0.000068 df H 33.010489 18.614561 21.128136 -0.000059 -0.000046 0.000017 df H 27.938041 6.377731 17.784652 0.000087 0.000084 -0.000051 df H 26.612678 8.639160 19.951231 0.000166 0.000152 0.000087 df H 29.976973 8.179542 19.799442 0.000060 -0.000050 -0.000076 df H 28.326149 9.527429 8.663832 0.000053 -0.000021 -0.000007 df H 29.603459 9.735567 5.521764 0.000060 -0.000020 0.000064 df H 26.516456 8.400728 6.035743 0.000002 0.000076 0.000020 df H 34.180749 22.062859 8.882762 0.000123 -0.000087 0.000013 df H 31.507527 21.525614 6.843990 -0.000024 0.000030 0.000113 df H 34.166132 19.405691 6.784773 0.000006 -0.000030 0.000069 df H 21.286557 14.838464 3.568730 -0.000036 -0.000049 0.000078 df H 18.613402 16.262217 2.016897 -0.000027 -0.000055 0.000073 df H 19.538867 13.092600 1.237501 -0.000033 -0.000039 0.000124 df H 18.455834 3.684213 8.336924 0.000136 0.000065 0.000059 df H 21.489761 2.206608 8.669465 -0.000000 0.000067 0.000047 df H 20.622310 3.656273 5.721988 0.000097 0.000159 0.000058 df H 24.105344 4.591528 17.876649 -0.000098 0.000027 -0.000095 df H 21.681092 2.236659 17.589320 -0.000037 0.000086 -0.000046 df H 22.081123 3.916635 20.514886 0.000066 0.000204 -0.000059 df H 20.109750 16.387235 24.480229 0.000047 -0.000066 -0.000097 df H 20.264607 13.099600 25.293519 0.000045 0.000020 0.000010 df H 17.997967 14.171661 23.000301 0.000045 -0.000100 -0.000053 df binding energy -20.8639510Ha -567.73724eV -13092.588kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5602794Ha Electrostatic = -1.5815048Ha Exchange-correlation = 7.3701296Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982187Ha ===================== Total DFT-D energy = -18979.0463611Ha Total Energy Binding E Time Iter Ef -18979.046361Ha -20.8639510Ha 12.6m 15 Df binding energy extrapolated to T=0K -20.8639510 Ha -567.73724 eV Evaluating last optimization step: Predicted energy change = -0.626E-04 Ha Actual energy change = -0.974E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.340550 9.775988 9.373692 2 S 6.748856 9.618838 11.193118 3 Au 8.946286 11.226303 4.674166 4 S 7.985658 12.342194 2.741733 5 Au 9.541232 12.894035 7.052389 6 Au 11.808540 14.450636 7.801959 7 Au 6.913984 13.639365 6.239852 8 Au 7.701137 8.148432 6.980079 9 Au 5.205116 9.354350 7.649042 10 Au 8.424134 5.503549 6.208618 11 Au 12.294851 11.884038 7.098836 12 Au 13.766558 10.611434 9.064530 13 Au 11.413981 13.561873 5.089044 14 Au 14.690572 10.890779 6.350242 15 Au 7.197941 11.065908 7.017736 16 S 3.597624 7.715434 8.374891 17 S 16.734553 9.885204 5.564839 18 Au 12.733378 8.952168 7.067213 19 Au 10.583676 11.464841 9.430714 20 S 11.195460 12.884233 11.299205 21 Au 11.620581 10.343107 4.699134 22 S 13.139077 10.684939 2.838164 23 Au 12.917166 6.194299 7.761499 24 S 10.858710 15.008283 3.231157 25 S 11.198477 16.628629 8.605692 26 Au 10.461835 7.063517 7.043449 27 S 15.103200 5.604933 8.572256 28 Au 12.386865 7.035411 5.057453 29 S 13.988324 6.851059 3.258362 30 S 15.080123 9.705208 10.873246 31 Au 8.580917 6.385193 8.955229 32 S 7.113830 5.682366 10.736725 33 S 6.552069 4.249191 5.347886 34 S 6.808069 15.905829 5.433747 35 Au 10.935439 8.686114 9.414140 36 S 11.812700 7.408251 11.274769 37 Au 9.520298 8.472117 4.646903 38 S 9.098941 7.042922 2.729724 39 Au 7.526959 12.986859 8.978328 40 Au 6.264753 9.447121 4.973908 41 S 5.355593 8.204143 3.115745 42 S 7.588302 14.572236 10.798967 43 Au 5.368684 6.678925 9.522552 44 Au 5.943508 6.236159 4.250306 45 Au 9.369724 15.602703 9.666215 46 Au 8.844802 15.462450 4.348499 47 Au 15.093547 7.665179 9.710829 48 Au 15.357257 8.354022 4.430177 49 Au 10.306001 5.315184 3.773758 50 S 11.601909 3.561153 4.669760 51 Au 11.016354 3.746018 6.943523 52 Au 11.131513 5.432122 10.191180 53 S 10.503149 3.381879 9.210845 54 Au 13.967800 12.625975 3.875224 55 S 14.865118 14.574715 4.849430 56 Au 14.925739 13.998910 7.130189 57 Au 13.283703 13.284077 10.298839 58 S 15.414509 13.781063 9.424386 59 Au 5.860864 12.116072 3.721252 60 S 3.675564 11.939360 4.588604 61 Au 4.089923 12.283289 6.882544 62 Au 5.400366 11.227471 10.127783 63 S 3.949892 12.822271 9.169728 64 Au 9.986607 9.995285 7.041120 65 C 3.540770 8.369720 3.354857 66 C 7.128671 3.145358 3.996183 67 C 2.564850 8.439483 9.713370 68 C 6.946157 3.873757 10.458696 69 C 2.249516 12.308265 9.644651 70 C 2.769343 13.445243 4.052823 71 C 7.980850 11.039191 1.440077 72 C 7.576331 10.561490 12.540804 73 C 6.119975 15.631395 10.480690 74 C 12.307858 17.094823 9.995964 75 C 11.909038 16.488480 3.526598 76 C 5.588080 16.019158 4.063422 77 C 12.045010 11.346480 1.512003 78 C 16.633314 14.646393 4.355150 79 C 15.808371 15.491224 9.969227 80 C 11.581750 11.670356 12.630021 81 C 16.746945 10.423478 10.584061 82 C 14.930324 4.346179 9.899633 83 C 14.751753 5.202819 3.527337 84 C 17.456835 10.914426 4.222887 85 C 10.272499 7.672361 1.458649 86 C 10.818633 1.991431 4.119553 87 C 11.745085 2.144434 9.762919 88 C 10.531386 7.648675 12.576074 89 H 3.046020 7.624169 2.719135 90 H 3.258745 9.383935 3.045341 91 H 3.263124 8.216102 4.403802 92 H 6.260166 2.866199 3.386072 93 H 7.550284 2.247344 4.465033 94 H 7.885558 3.639016 3.374629 95 H 3.165233 9.063072 10.386181 96 H 2.099057 7.618168 10.272447 97 H 1.784215 9.042045 9.231973 98 H 7.877495 3.402136 10.795872 99 H 6.783613 3.645515 9.399677 100 H 6.099869 3.516875 11.059573 101 H 2.159961 12.423642 10.732315 102 H 2.054481 11.271197 9.359358 103 H 1.545873 12.979302 9.136369 104 H 1.779925 13.419508 4.525706 105 H 2.664696 13.399968 2.961398 106 H 3.299790 14.354730 4.344028 107 H 7.659682 10.074816 1.848675 108 H 9.001741 10.967563 1.046877 109 H 7.296765 11.355876 0.643182 110 H 7.975520 11.513941 12.173705 111 H 8.390057 9.932048 12.920825 112 H 6.842442 10.741100 13.336716 113 H 6.228052 16.548005 11.073999 114 H 5.234758 15.070611 10.804758 115 H 6.027552 15.875428 9.416867 116 H 11.811544 17.875700 10.585775 117 H 13.228804 17.497896 9.555543 118 H 12.535335 16.229313 10.629600 119 H 11.907318 16.771236 4.585134 120 H 11.518002 17.310802 2.913856 121 H 12.930671 16.235969 3.217614 122 H 4.596963 16.147128 4.517249 123 H 5.609999 15.119984 3.436125 124 H 5.830522 16.904582 3.462202 125 H 11.470864 10.501154 1.114377 126 H 12.679273 11.769513 0.722783 127 H 11.369477 12.114563 1.904017 128 H 16.670550 14.798573 3.269124 129 H 17.160313 13.728413 4.626461 130 H 17.084256 15.504698 4.868871 131 H 15.014253 16.189630 9.693508 132 H 16.751277 15.783358 9.489978 133 H 15.933491 15.471834 11.059336 134 H 10.624327 11.305810 13.022096 135 H 12.130918 12.191901 13.424038 136 H 12.181203 10.837335 12.245562 137 H 16.721041 11.467413 10.920351 138 H 17.017594 10.388586 9.523014 139 H 17.468399 9.850402 11.180528 140 H 14.784175 3.374950 9.411233 141 H 14.082823 4.571647 10.557737 142 H 15.863131 4.328427 10.477413 143 H 14.989552 5.041698 4.584702 144 H 15.665476 5.151840 2.921992 145 H 14.031904 4.445474 3.193978 146 H 18.087673 11.675162 4.700555 147 H 16.673065 11.390864 3.621684 148 H 18.079938 10.269050 3.590347 149 H 11.264361 7.852177 1.888491 150 H 9.849788 8.605595 1.067296 151 H 10.339523 6.928305 0.654857 152 H 9.766407 1.949602 4.411710 153 H 11.371892 1.167687 4.587683 154 H 10.912857 1.934816 3.027946 155 H 12.755999 2.429732 9.459915 156 H 11.473140 1.183589 9.307868 157 H 11.684827 2.072594 10.856010 158 H 10.641622 8.671751 12.954379 159 H 10.723568 6.932010 13.384754 160 H 9.524114 7.499320 12.171235 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.686E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.194107 Norm of Displacement of Cartesian Coordinates: 0.194997 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 29 -18979.0463611 -0.0000974 0.000822 0.041893 Step 29 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.974088E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.822120E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.418931E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647933Ha -20.4655234Ha 1.52E-02 12.6m 1 Ef -18978.640785Ha -20.4583745Ha 1.19E-02 12.6m 2 Ef -18978.649079Ha -20.4666694Ha 2.48E-03 12.7m 3 Ef -18978.648377Ha -20.4659670Ha 1.19E-03 12.7m 4 Ef -18978.648288Ha -20.4658781Ha 8.44E-04 12.7m 5 Ef -18978.648243Ha -20.4658330Ha 5.32E-04 12.7m 6 Ef -18978.648244Ha -20.4658341Ha 9.02E-05 12.7m 7 Ef -18978.648264Ha -20.4658540Ha 3.92E-05 12.8m 8 Ef -18978.648269Ha -20.4658587Ha 1.89E-05 12.8m 9 Ef -18978.648270Ha -20.4658602Ha 1.11E-05 12.8m 10 Ef -18978.648271Ha -20.4658609Ha 6.61E-06 12.8m 11 Ef -18978.648272Ha -20.4658617Ha 2.52E-06 12.8m 12 Ef -18978.648272Ha -20.4658619Ha 1.30E-06 12.9m 13 Ef -18978.648272Ha -20.4658621Ha 7.86E-07 12.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16480Ha -4.485eV Energy of Lowest Unoccupied Molecular Orbital: -0.11395Ha -3.101eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.759426 18.471420 17.708991 0.000864 0.002420 0.000079 df S 12.754995 18.176996 21.149745 -0.001373 -0.002468 -0.000900 df Au 16.906813 21.215195 8.833059 -0.001147 -0.002115 0.000343 df S 15.095092 23.321944 5.179416 0.000775 0.002579 0.000497 df Au 18.028554 24.368492 13.323355 0.000368 0.000065 -0.000024 df Au 22.312743 27.311432 14.743916 -0.000748 -0.002628 0.001574 df Au 13.064492 25.775520 11.785812 0.002056 -0.003021 -0.001355 df Au 14.551136 15.393620 13.189524 0.000125 -0.000158 -0.000104 df Au 9.832632 17.673524 14.456326 0.002736 0.001175 0.001626 df Au 15.913504 10.398836 11.728186 0.002232 0.004058 -0.001607 df Au 23.235452 22.461055 13.417191 -0.000248 0.000498 -0.000195 df Au 26.018262 20.053332 17.127979 0.003550 0.000669 0.001462 df Au 21.569070 25.629939 9.618491 0.001457 0.002724 -0.000883 df Au 27.763008 20.582584 12.001635 -0.004667 -0.000340 -0.001493 df Au 13.594905 20.912621 13.258904 -0.000224 0.000067 0.000051 df S 6.800655 14.572969 15.838126 -0.000330 -0.000617 -0.000249 df S 31.625198 18.678489 10.512071 0.000630 -0.000227 0.000358 df Au 24.064455 16.915674 13.357383 -0.000100 0.000067 -0.000159 df Au 19.993481 21.667107 17.820287 0.001878 -0.001784 -0.000123 df S 21.149891 24.349641 21.351032 -0.001313 0.002475 -0.000806 df Au 21.960494 19.542881 8.881546 -0.001093 0.001857 -0.000188 df S 24.832818 20.190692 5.366065 0.002063 -0.002154 0.001494 df Au 24.413154 11.702232 14.665947 -0.002840 0.002125 0.001272 df S 20.525269 28.359310 6.106636 -0.000405 -0.000404 0.000231 df S 21.160906 31.426511 16.266697 -0.000598 -0.000017 -0.000325 df Au 19.770859 13.339627 13.309963 0.000799 -0.000148 0.000436 df S 28.545105 10.595780 16.207533 0.001070 -0.000304 -0.000100 df Au 23.411409 13.294453 9.560096 0.001324 -0.002624 -0.001755 df S 26.432335 12.944433 6.158436 0.000403 0.000171 0.000874 df S 28.501169 18.347877 20.546364 0.000143 -0.000379 -0.000533 df Au 16.214449 12.061654 16.919878 -0.001610 -0.003119 0.001547 df S 13.451836 10.732913 20.292125 -0.000349 -0.000322 -0.000574 df S 12.372373 8.036757 10.094731 -0.000984 -0.000268 0.000146 df S 12.866498 30.059515 10.259178 0.000060 0.000573 0.000414 df Au 20.665237 16.418068 17.787927 -0.002538 -0.000655 -0.000252 df S 22.323414 13.998750 21.301836 0.002853 0.000222 -0.000510 df Au 17.988521 16.009358 8.783369 0.002294 0.000009 -0.000142 df S 17.194163 13.305592 5.161902 -0.001111 -0.000017 0.000009 df Au 14.222605 24.545064 16.961303 -0.001663 0.001879 0.000839 df Au 11.836781 17.847315 9.399656 -0.003092 -0.000605 -0.001542 df S 10.113332 15.513975 5.881846 -0.000007 -0.000212 0.000539 df S 14.336498 27.537253 20.404810 -0.000059 0.000492 -0.000182 df Au 10.150609 12.615000 18.002235 0.000626 0.000030 0.000063 df Au 11.223520 11.793142 8.022789 0.000305 0.000543 -0.000162 df Au 17.702109 29.486398 18.264833 0.000073 -0.000173 -0.000180 df Au 16.718575 29.219798 8.213809 0.000551 -0.000164 -0.000341 df Au 28.526688 14.490398 18.354370 -0.000226 0.000793 0.000529 df Au 29.020515 15.784192 8.370536 -0.000474 -0.000423 -0.000450 df Au 19.470703 10.039582 7.133348 0.000217 -0.000102 0.000074 df S 21.912274 6.726675 8.829267 -0.000378 0.000562 0.000323 df Au 20.817316 7.073465 13.124445 -0.000007 0.000126 -0.000027 df Au 21.041910 10.263043 19.254243 -0.002444 0.000164 0.001118 df S 19.858415 6.385837 17.408599 0.001220 0.000197 -0.001054 df Au 26.401248 23.855479 7.327425 -0.002191 0.002018 -0.001799 df S 28.098429 27.534874 9.166462 0.000687 -0.001393 0.000813 df Au 28.205416 26.456485 13.475442 0.000128 -0.000180 0.000058 df Au 25.093719 25.111403 19.457206 0.001110 -0.002313 0.001139 df S 29.119101 26.052913 17.808766 -0.001278 0.000966 -0.000630 df Au 11.080384 22.903386 7.034607 -0.000064 -0.003003 -0.001077 df S 6.951841 22.574534 8.671609 0.000325 0.001312 0.000706 df Au 7.735454 23.212131 13.004346 0.000249 0.000003 0.000181 df Au 10.202512 21.209427 19.133714 0.001588 0.002089 0.001409 df S 7.459613 24.219222 17.325153 -0.000420 -0.001098 -0.001064 df Au 18.870191 18.887378 13.305456 -0.000371 0.000243 0.000602 df C 6.684245 15.830239 6.336660 0.000149 -0.000025 0.000228 df C 13.462035 5.951401 7.541274 0.000484 -0.000132 -0.000160 df C 4.853809 15.942695 18.368741 0.000014 0.000437 0.000167 df C 13.137292 7.315381 19.764747 0.000283 0.000184 -0.000226 df C 4.246717 23.240325 18.210077 -0.000615 -0.000030 0.000218 df C 5.242453 25.425120 7.671192 -0.000406 0.000488 -0.000450 df C 15.078394 20.857258 2.724078 0.000265 -0.000216 -0.000146 df C 14.320740 19.964808 23.689763 0.000007 0.000250 0.000285 df C 11.558185 29.532777 19.805346 -0.000157 -0.000196 -0.000145 df C 23.253999 32.305295 18.895766 0.000423 -0.000123 0.000220 df C 22.512688 31.154175 6.665983 0.000288 0.000065 0.000268 df C 10.567409 30.274219 7.664743 -0.000481 -0.000424 -0.000064 df C 22.761444 21.441684 2.865054 -0.000425 0.000287 -0.000311 df C 31.442123 27.665815 8.244174 0.000416 0.000520 -0.000355 df C 29.862590 29.286583 18.831740 0.000561 0.000355 0.000217 df C 21.886338 22.054554 23.862247 -0.000085 -0.000519 0.000275 df C 31.648413 19.707984 19.992594 -0.000102 0.000126 -0.000331 df C 28.218159 8.221189 18.717506 -0.000359 -0.000110 0.000040 df C 27.873680 9.828996 6.672452 -0.000208 0.000174 0.000004 df C 32.984233 20.622254 7.973495 -0.000094 0.000374 -0.000128 df C 19.412127 14.492751 2.762086 -0.000048 0.000402 -0.000237 df C 20.426235 3.760107 7.800797 -0.000038 -0.000444 -0.000460 df C 22.210675 4.052725 18.447260 0.000018 -0.000611 0.000300 df C 19.899695 14.447861 23.758633 -0.000334 -0.000041 0.000198 df H 5.747234 14.414592 5.144984 -0.000051 -0.000025 -0.000021 df H 6.150578 17.742491 5.739191 -0.000020 0.000030 -0.000093 df H 6.162343 15.553083 8.321514 -0.000045 0.000002 -0.000018 df H 11.819581 5.419170 6.391869 -0.000043 -0.000038 0.000066 df H 14.262046 4.255714 8.426673 -0.000087 -0.000034 0.000002 df H 14.887106 6.885928 6.361744 -0.000216 0.000082 -0.000120 df H 5.991176 17.112445 19.645615 0.000012 -0.000155 0.000075 df H 3.968223 14.390566 19.421306 -0.000027 -0.000047 -0.000017 df H 3.381303 17.086582 17.461769 -0.000050 -0.000111 -0.000017 df H 14.899710 6.425189 20.396386 -0.000034 -0.000063 0.000101 df H 12.821941 6.884992 17.764589 -0.000163 0.000011 0.000050 df H 11.542432 6.638353 20.905171 -0.000030 -0.000026 0.000031 df H 4.075096 23.435387 20.267476 0.000103 0.000136 -0.000042 df H 3.873075 21.288066 17.647496 0.000042 -0.000077 0.000053 df H 2.919042 24.520852 17.262896 0.000110 -0.000063 -0.000158 df H 3.376214 25.377533 8.572672 0.000120 -0.000077 0.000147 df H 5.035177 25.344448 5.609577 0.000023 -0.000108 0.000064 df H 6.248529 27.141155 8.222982 0.000018 -0.000104 0.000023 df H 14.473355 19.034964 3.498325 -0.000044 0.000003 0.000003 df H 17.005145 20.720932 1.974198 -0.000038 0.000126 -0.000149 df H 13.780327 21.452631 1.221157 -0.000268 -0.000135 0.000189 df H 15.062987 21.768762 22.993379 0.000145 -0.000118 -0.000071 df H 15.870969 18.784751 24.397065 -0.000011 0.000011 -0.000082 df H 12.941321 20.294433 25.202809 0.000020 -0.000047 0.000002 df H 11.764905 31.270251 20.918438 0.000033 -0.000014 0.000062 df H 9.888747 28.475344 20.430178 -0.000016 0.000048 0.000096 df H 11.377353 29.987492 17.794206 0.000070 0.000067 0.000048 df H 22.313090 33.777514 20.012860 -0.000022 0.000005 0.000021 df H 24.992908 33.073333 18.066504 -0.000065 0.000061 -0.000025 df H 23.684444 30.669368 20.092519 -0.000158 0.000071 0.000061 df H 22.501981 31.695822 8.664230 -0.000092 0.000065 0.000012 df H 21.782126 32.706492 5.500242 -0.000057 0.000027 0.000004 df H 24.444488 30.672239 6.089964 -0.000058 0.000043 -0.000073 df H 8.696443 30.546839 8.516615 0.000047 0.000240 -0.000045 df H 10.594162 28.565407 6.492966 0.000196 0.000123 -0.000095 df H 11.045041 31.932115 6.513926 0.000014 -0.000016 0.000060 df H 21.668930 19.845732 2.120905 0.000046 0.000018 -0.000034 df H 23.956327 22.233395 1.366439 -0.000014 -0.000075 -0.000017 df H 21.490412 22.898126 3.605995 0.000084 -0.000069 0.000079 df H 31.523598 27.938821 6.190388 -0.000052 0.000018 0.000058 df H 32.437608 25.935724 8.773928 -0.000092 -0.000086 -0.000067 df H 32.290468 29.293686 9.208269 -0.000041 -0.000276 0.000280 df H 28.365084 30.606797 18.302308 -0.000114 -0.000027 0.000153 df H 31.645434 29.835698 17.926309 -0.000186 0.000003 -0.000182 df H 30.094614 29.256883 20.892252 -0.000106 -0.000074 -0.000058 df H 20.079032 21.363342 24.606124 0.000045 0.000058 0.000014 df H 22.926755 23.038363 25.362226 0.000037 0.000017 -0.000031 df H 23.018346 20.480831 23.133438 0.000099 0.000108 0.000004 df H 31.595373 21.685411 20.612488 0.000097 -0.000008 0.000168 df H 32.163952 19.624449 17.989265 0.000031 -0.000090 0.000069 df H 33.013148 18.637859 21.130758 0.000003 -0.000059 0.000027 df H 27.949678 6.382967 17.797222 0.000083 0.000020 -0.000033 df H 26.611500 8.642907 19.956008 0.000140 0.000080 0.000071 df H 29.977880 8.192927 19.814488 0.000089 -0.000089 -0.000085 df H 28.311656 9.523334 8.672819 0.000023 -0.000050 -0.000017 df H 29.606839 9.733954 5.538394 0.000071 -0.000013 0.000071 df H 26.517755 8.397187 6.034061 0.000003 0.000027 -0.000014 df H 34.186683 22.054760 8.870391 0.000157 -0.000114 -0.000007 df H 31.500470 21.527605 6.844807 -0.000003 -0.000062 0.000031 df H 34.149677 19.400553 6.768308 -0.000043 -0.000050 -0.000056 df H 21.286427 14.833403 3.574272 -0.000002 -0.000122 0.000009 df H 18.614738 16.255071 2.017768 -0.000008 -0.000048 0.000034 df H 19.543131 13.085111 1.244703 0.000062 -0.000049 0.000097 df H 18.438039 3.685785 8.355091 0.000071 0.000018 0.000052 df H 21.468978 2.204239 8.689912 -0.000061 0.000073 0.000082 df H 20.600814 3.645272 5.738093 0.000056 0.000135 0.000073 df H 24.121292 4.600888 17.882707 0.000020 0.000013 -0.000091 df H 21.707538 2.238352 17.578149 0.000016 0.000101 -0.000096 df H 22.092746 3.907664 20.512139 0.000103 0.000213 -0.000049 df H 20.102542 16.382104 24.473318 -0.000027 -0.000011 -0.000098 df H 20.264129 13.095411 25.288115 0.000056 0.000056 0.000034 df H 17.996926 14.163506 22.992633 0.000037 -0.000004 -0.000042 df binding energy -20.8640573Ha -567.74013eV -13092.655kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5864520Ha Electrostatic = -1.5573592Ha Exchange-correlation = 7.3720267Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981951Ha ===================== Total DFT-D energy = -18979.0464674Ha Total Energy Binding E Time Iter Ef -18979.046467Ha -20.8640573Ha 13.0m 15 Df binding energy extrapolated to T=0K -20.8640573 Ha -567.74013 eV Evaluating last optimization step: Predicted energy change = -0.686E-04 Ha Actual energy change = -0.106E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.339529 9.774654 9.371194 2 S 6.749653 9.618852 11.191963 3 Au 8.946700 11.226598 4.674253 4 S 7.987978 12.341441 2.740829 5 Au 9.540300 12.895251 7.050416 6 Au 11.807395 14.452588 7.802144 7 Au 6.913431 13.639818 6.236783 8 Au 7.700130 8.145953 6.979596 9 Au 5.203205 9.352426 7.649959 10 Au 8.421064 5.502827 6.206289 11 Au 12.295672 11.885878 7.100072 12 Au 13.768271 10.611766 9.063736 13 Au 11.413860 13.562780 5.089886 14 Au 14.691551 10.891835 6.350992 15 Au 7.194114 11.066482 7.016310 16 S 3.598752 7.711683 8.381175 17 S 16.735334 9.884231 5.562748 18 Au 12.734361 8.951389 7.068423 19 Au 10.580095 11.465739 9.430090 20 S 11.192040 12.885275 11.298480 21 Au 11.620993 10.341647 4.699912 22 S 13.140962 10.684454 2.839599 23 Au 12.918885 6.192555 7.760885 24 S 10.861505 15.007101 3.231492 25 S 11.197869 16.630194 8.607965 26 Au 10.462288 7.059027 7.043329 27 S 15.105419 5.607046 8.576657 28 Au 12.388784 7.035122 5.058985 29 S 13.987389 6.849899 3.258904 30 S 15.082169 9.709278 10.872668 31 Au 8.580317 6.382753 8.953614 32 S 7.118405 5.679613 10.738130 33 S 6.547178 4.252869 5.341902 34 S 6.808658 15.906810 5.428923 35 Au 10.935572 8.688067 9.412966 36 S 11.813042 7.407820 11.272446 37 Au 9.519115 8.471787 4.647959 38 S 9.098759 7.041016 2.731561 39 Au 7.526278 12.988689 8.975535 40 Au 6.263755 9.444392 4.974084 41 S 5.351745 8.209642 3.112539 42 S 7.586548 14.572087 10.797760 43 Au 5.371471 6.675571 9.526373 44 Au 5.939231 6.240662 4.245477 45 Au 9.367553 15.603530 9.665333 46 Au 8.847089 15.462451 4.346561 47 Au 15.095673 7.667989 9.712714 48 Au 15.356995 8.352635 4.429497 49 Au 10.303452 5.312718 3.774805 50 S 11.595476 3.559603 4.672247 51 Au 11.016049 3.743117 6.945157 52 Au 11.134899 5.430969 10.188907 53 S 10.508621 3.379239 9.212234 54 Au 13.970939 12.623776 3.877506 55 S 14.869048 14.570828 4.850683 56 Au 14.925663 14.000169 7.130897 57 Au 13.279024 13.288382 10.296310 58 S 15.409165 13.786608 9.423993 59 Au 5.863487 12.119950 3.722554 60 S 3.678756 11.945929 4.588818 61 Au 4.093426 12.283331 6.881604 62 Au 5.398937 11.223545 10.125126 63 S 3.947457 12.816260 9.168076 64 Au 9.985675 9.994770 7.040944 65 C 3.537150 8.377002 3.353216 66 C 7.123802 3.149346 3.990671 67 C 2.568525 8.436511 9.720319 68 C 6.951956 3.871133 10.459054 69 C 2.247266 12.298250 9.636358 70 C 2.774187 13.454394 4.059420 71 C 7.979143 11.037185 1.441520 72 C 7.578209 10.564921 12.536082 73 C 6.116328 15.628072 10.480538 74 C 12.305486 17.095226 9.999209 75 C 11.913202 16.486080 3.527486 76 C 5.592032 16.020427 4.056007 77 C 12.044837 11.346450 1.516122 78 C 16.638455 14.640119 4.362629 79 C 15.802602 15.497792 9.965327 80 C 11.581751 11.670767 12.627357 81 C 16.747619 10.429016 10.579625 82 C 14.932407 4.350466 9.904878 83 C 14.750116 5.201281 3.530910 84 C 17.454505 10.912827 4.219392 85 C 10.272455 7.669234 1.461633 86 C 10.809098 1.989763 4.128004 87 C 11.753383 2.144610 9.761870 88 C 10.530465 7.645479 12.572527 89 H 3.041305 7.627873 2.722609 90 H 3.254746 9.388922 3.037049 91 H 3.260972 8.230337 4.403555 92 H 6.254653 2.867701 3.382431 93 H 7.547150 2.252027 4.459203 94 H 7.877917 3.643876 3.366490 95 H 3.170394 9.055516 10.396012 96 H 2.099893 7.615160 10.277313 97 H 1.789309 9.041830 9.240370 98 H 7.884587 3.400063 10.793303 99 H 6.785079 3.643381 9.400616 100 H 6.107992 3.512865 11.062540 101 H 2.156448 12.401473 10.725086 102 H 2.049543 11.265160 9.338653 103 H 1.544691 12.975876 9.135131 104 H 1.786616 13.429212 4.536463 105 H 2.664501 13.411704 2.968460 106 H 3.306579 14.362481 4.351415 107 H 7.658970 10.072869 1.851234 108 H 8.998735 10.965045 1.044701 109 H 7.292235 11.352243 0.646209 110 H 7.970989 11.519533 12.167572 111 H 8.398555 9.940462 12.910371 112 H 6.848252 10.739352 13.336752 113 H 6.225720 16.547504 11.069561 114 H 5.232900 15.068503 10.811185 115 H 6.020636 15.868697 9.416288 116 H 11.807579 17.874290 10.590350 117 H 13.225677 17.501654 9.560382 118 H 12.533268 16.229530 10.632503 119 H 11.907536 16.772707 4.584913 120 H 11.526605 17.307530 2.910602 121 H 12.935466 16.231050 3.222670 122 H 4.601959 16.164691 4.506799 123 H 5.606189 15.116163 3.435930 124 H 5.844784 16.897747 3.447021 125 H 11.466704 10.501909 1.122335 126 H 12.677142 11.765406 0.723089 127 H 11.372236 12.117167 1.908210 128 H 16.681570 14.784588 3.275812 129 H 17.165243 13.724594 4.642963 130 H 17.087380 15.501551 4.872806 131 H 15.010156 16.196419 9.685164 132 H 16.746042 15.788372 9.486194 133 H 15.925384 15.482076 11.055704 134 H 10.625366 11.304994 13.021000 135 H 12.132316 12.191376 13.421112 136 H 12.180784 10.837989 12.241688 137 H 16.719551 11.475425 10.907659 138 H 17.020430 10.384811 9.519509 139 H 17.469805 9.862730 11.181916 140 H 14.790333 3.377720 9.417884 141 H 14.082200 4.573629 10.560265 142 H 15.863611 4.335510 10.485375 143 H 14.981883 5.039531 4.589458 144 H 15.667265 5.150987 2.930792 145 H 14.032592 4.443600 3.193087 146 H 18.090814 11.670876 4.694009 147 H 16.669331 11.391918 3.622116 148 H 18.071231 10.266330 3.581634 149 H 11.264292 7.849499 1.891423 150 H 9.850495 8.601813 1.067757 151 H 10.341779 6.924342 0.658668 152 H 9.756990 1.950433 4.421324 153 H 11.360894 1.166433 4.598503 154 H 10.901481 1.928995 3.036468 155 H 12.764438 2.434685 9.463121 156 H 11.487135 1.184485 9.301956 157 H 11.690978 2.067847 10.854557 158 H 10.637807 8.669036 12.950722 159 H 10.723315 6.929793 13.381894 160 H 9.523563 7.495005 12.167178 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.719E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.201889 Norm of Displacement of Cartesian Coordinates: 0.202468 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 30 -18979.0464674 -0.0001063 0.000777 0.048720 Step 30 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.106293E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.777303E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.487201E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648043Ha -20.4656327Ha 1.52E-02 13.1m 1 Ef -18978.640949Ha -20.4585390Ha 1.19E-02 13.1m 2 Ef -18978.649238Ha -20.4668280Ha 2.47E-03 13.1m 3 Ef -18978.648544Ha -20.4661341Ha 1.18E-03 13.1m 4 Ef -18978.648455Ha -20.4660447Ha 8.33E-04 13.1m 5 Ef -18978.648412Ha -20.4660019Ha 5.33E-04 13.2m 6 Ef -18978.648413Ha -20.4660030Ha 9.02E-05 13.2m 7 Ef -18978.648433Ha -20.4660231Ha 3.91E-05 13.2m 8 Ef -18978.648438Ha -20.4660277Ha 1.87E-05 13.2m 9 Ef -18978.648439Ha -20.4660292Ha 1.10E-05 13.2m 10 Ef -18978.648440Ha -20.4660299Ha 6.62E-06 13.3m 11 Ef -18978.648441Ha -20.4660307Ha 2.44E-06 13.3m 12 Ef -18978.648441Ha -20.4660310Ha 1.21E-06 13.3m 13 Ef -18978.648441Ha -20.4660312Ha 7.26E-07 13.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16493Ha -4.488eV Energy of Lowest Unoccupied Molecular Orbital: -0.11395Ha -3.101eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.757642 18.468955 17.702420 0.000830 0.002394 0.000095 df S 12.759425 18.176945 21.147037 -0.001219 -0.002285 -0.000902 df Au 16.907672 21.216820 8.832083 -0.001217 -0.001957 0.000212 df S 15.099012 23.322448 5.178531 0.000916 0.002358 0.000326 df Au 18.025709 24.370735 13.319741 0.000255 0.000172 -0.000110 df Au 22.309663 27.314078 14.746346 -0.000695 -0.002561 0.001627 df Au 13.063309 25.776356 11.781158 0.002063 -0.003114 -0.001392 df Au 14.549537 15.388942 13.187929 0.000132 -0.000387 -0.000137 df Au 9.830985 17.669611 14.458782 0.002614 0.001229 0.001725 df Au 15.907052 10.398466 11.722469 0.002164 0.004044 -0.001710 df Au 23.237925 22.463852 13.418818 -0.000118 0.000594 -0.000146 df Au 26.020764 20.052491 17.127119 0.003622 0.000475 0.001489 df Au 21.567708 25.630994 9.619295 0.001257 0.002807 -0.001000 df Au 27.765720 20.583671 12.001155 -0.004633 -0.000221 -0.001497 df Au 13.588257 20.913731 13.255629 -0.000393 0.000225 0.000011 df S 6.804677 14.566816 15.850552 -0.000486 -0.000595 -0.000022 df S 31.624833 18.674752 10.504006 0.000819 -0.000157 0.000130 df Au 24.067344 16.914088 13.358711 0.000025 -0.000018 -0.000103 df Au 19.987847 21.668621 17.817445 0.001837 -0.001792 -0.000030 df S 21.143795 24.348588 21.349259 -0.001443 0.002289 -0.000642 df Au 21.961839 19.542050 8.882180 -0.001046 0.001878 -0.000280 df S 24.834556 20.192631 5.366573 0.001966 -0.002011 0.001231 df Au 24.416376 11.699906 14.665117 -0.002806 0.002064 0.001286 df S 20.527907 28.356599 6.105993 -0.000319 -0.000378 0.000340 df S 21.158885 31.428192 16.274216 -0.000368 0.000107 -0.000083 df Au 19.771419 13.330612 13.307805 0.000751 -0.000311 0.000430 df S 28.547098 10.601535 16.216419 0.001031 -0.000287 0.000207 df Au 23.415109 13.296203 9.560339 0.001490 -0.002505 -0.001769 df S 26.427897 12.941074 6.153276 0.000244 0.000330 0.000845 df S 28.502783 18.356103 20.548582 0.000120 -0.000299 -0.000566 df Au 16.213917 12.058170 16.917258 -0.001718 -0.003078 0.001559 df S 13.462469 10.730266 20.298226 -0.000283 -0.000313 -0.000535 df S 12.362739 8.047111 10.082315 -0.000907 -0.000379 -0.000071 df S 12.866680 30.061052 10.252872 -0.000144 0.000569 0.000237 df Au 20.666063 16.420660 17.783547 -0.002481 -0.000537 -0.000260 df S 22.323703 13.996781 21.294466 0.002695 0.000204 -0.000416 df Au 17.987070 16.008927 8.784846 0.002206 -0.000055 -0.000131 df S 17.194311 13.298642 5.167859 -0.000881 -0.000042 -0.000097 df Au 14.221623 24.547072 16.958241 -0.001575 0.002024 0.000868 df Au 11.836729 17.842092 9.398399 -0.002951 -0.000825 -0.001591 df S 10.106921 15.527357 5.871311 -0.000041 -0.000155 0.000554 df S 14.333172 27.533099 20.406797 -0.000158 0.000586 -0.000189 df Au 10.156464 12.612106 18.013744 0.000599 0.000109 0.000044 df Au 11.215955 11.804220 8.010892 0.000362 0.000547 -0.000108 df Au 17.699330 29.485158 18.269890 0.000058 -0.000232 -0.000154 df Au 16.720791 29.219794 8.211959 0.000543 -0.000172 -0.000301 df Au 28.528799 14.496962 18.357144 -0.000251 0.000554 0.000362 df Au 29.018337 15.780544 8.364828 -0.000424 -0.000419 -0.000418 df Au 19.467064 10.030466 7.136826 0.000215 -0.000267 0.000012 df S 21.904669 6.718663 8.832934 -0.000631 0.000720 0.000440 df Au 20.818640 7.061495 13.126824 -0.000034 -0.000160 -0.000213 df Au 21.047763 10.258483 19.248949 -0.002357 0.000074 0.001069 df S 19.866993 6.378069 17.411127 0.001425 0.000140 -0.001041 df Au 26.407006 23.853839 7.330800 -0.002039 0.002069 -0.001756 df S 28.105615 27.530019 9.170844 0.000766 -0.001570 0.000997 df Au 28.207926 26.461162 13.478781 0.000319 -0.000049 0.000133 df Au 25.087318 25.119661 19.455003 0.001238 -0.002141 0.001056 df S 29.112762 26.063544 17.809957 -0.001372 0.001019 -0.000939 df Au 11.083294 22.912232 7.036374 -0.000265 -0.002835 -0.000941 df S 6.955790 22.586398 8.672404 0.000363 0.001529 0.000846 df Au 7.735134 23.214061 13.003910 0.000119 0.000047 0.000124 df Au 10.199364 21.201999 19.131145 0.001470 0.002054 0.001416 df S 7.454165 24.208310 17.325065 -0.000604 -0.001311 -0.001171 df Au 18.868966 18.886362 13.303715 -0.000416 0.000185 0.000693 df C 6.677815 15.847383 6.326085 0.000036 0.000035 0.000157 df C 13.454058 5.959918 7.533450 0.000519 0.000047 0.000112 df C 4.859584 15.940124 18.378051 0.000174 0.000556 -0.000192 df C 13.149593 7.312336 19.771496 0.000358 0.000173 -0.000280 df C 4.243228 23.221874 18.198626 -0.000056 0.000007 0.000151 df C 5.251373 25.441051 7.682423 0.000000 0.000168 -0.000413 df C 15.081008 20.856406 2.727533 0.000192 0.000055 0.000217 df C 14.324413 19.971371 23.681003 -0.000388 0.000136 0.000128 df C 11.552363 29.523668 19.807948 -0.000188 -0.000569 -0.000171 df C 23.250815 32.305863 18.901981 0.000373 -0.000269 -0.000142 df C 22.520174 31.147980 6.660371 0.000227 -0.000109 0.000366 df C 10.571457 30.277964 7.656876 -0.000440 -0.000595 0.000227 df C 22.760568 21.443450 2.870791 -0.000133 0.000178 -0.000008 df C 31.450524 27.653666 8.259070 -0.000069 0.000373 -0.000271 df C 29.852487 29.299958 18.823060 0.000388 0.000035 0.000225 df C 21.883840 22.052084 23.855864 -0.000025 -0.000210 0.000020 df C 31.646177 19.723022 19.991035 -0.000216 0.000260 -0.000277 df C 28.217293 8.233919 18.730080 -0.000201 0.000266 -0.000167 df C 27.870277 9.824928 6.669302 -0.000058 0.000062 0.000074 df C 32.980340 20.617114 7.964673 -0.000117 0.000289 0.000285 df C 19.412681 14.480498 2.769434 -0.000363 0.000206 0.000223 df C 20.410214 3.753339 7.817832 0.000175 -0.000100 -0.000168 df C 22.224275 4.051995 18.446717 -0.000282 -0.000229 0.000149 df C 19.902220 14.439531 23.752625 -0.000125 -0.000271 0.000013 df H 5.739844 14.424693 5.143865 -0.000034 -0.000001 -0.000018 df H 6.143920 17.755127 5.715794 -0.000043 -0.000072 -0.000112 df H 6.157893 15.583913 8.313334 0.000000 0.000058 0.000034 df H 11.812499 5.421960 6.385101 -0.000044 -0.000102 0.000041 df H 14.256560 4.266667 8.421125 -0.000122 -0.000051 -0.000004 df H 14.877069 6.893918 6.350925 -0.000252 0.000105 -0.000160 df H 5.998175 17.103388 19.659842 0.000033 -0.000253 0.000168 df H 3.967045 14.389739 19.427825 -0.000060 -0.000052 0.000035 df H 3.391491 17.089240 17.471016 -0.000051 -0.000177 -0.000008 df H 14.915381 6.424494 20.396642 -0.000040 -0.000021 0.000109 df H 12.826344 6.881676 17.772636 -0.000211 0.000005 0.000045 df H 11.559906 6.633114 20.917924 -0.000019 -0.000062 0.000049 df H 4.070135 23.386667 20.258548 0.000081 0.000135 -0.000059 df H 3.862144 21.279883 17.606707 -0.000071 -0.000078 0.000028 df H 2.916175 24.518325 17.271712 0.000008 -0.000079 -0.000172 df H 3.386171 25.395618 8.586932 0.000047 -0.000019 0.000165 df H 5.037814 25.366445 5.621179 -0.000055 -0.000113 0.000088 df H 6.259549 27.155101 8.236948 -0.000041 -0.000046 0.000074 df H 14.475989 19.033898 3.501606 -0.000015 -0.000061 -0.000047 df H 17.008103 20.718449 1.978295 -0.000000 0.000124 -0.000163 df H 13.784537 21.449353 1.221927 -0.000270 -0.000169 0.000102 df H 15.051490 21.781325 22.983864 0.000250 -0.000118 -0.000051 df H 15.888076 18.802780 24.378602 0.000125 0.000069 -0.000089 df H 12.951197 20.289063 25.202281 0.000038 -0.000050 0.000019 df H 11.759987 31.266381 20.913194 -0.000002 0.000081 0.000034 df H 9.885909 28.467927 20.442823 0.000053 0.000112 0.000178 df H 11.366679 29.971897 17.795848 0.000160 0.000141 0.000049 df H 22.308024 33.774377 20.022820 -0.000011 0.000033 0.000069 df H 24.987488 33.080350 18.074106 -0.000093 0.000108 -0.000012 df H 23.684968 30.669649 20.097276 -0.000224 0.000081 0.000137 df H 22.504950 31.699241 8.655820 -0.000109 0.000119 -0.000031 df H 21.799014 32.697838 5.485372 0.000006 0.000064 -0.000031 df H 24.452405 30.658499 6.091870 -0.000083 0.000048 -0.000115 df H 8.704154 30.579215 8.506693 0.000170 0.000373 -0.000043 df H 10.579884 28.559222 6.499430 0.000206 0.000128 -0.000127 df H 11.065959 31.920229 6.490295 -0.000012 0.000010 -0.000044 df H 21.661047 19.848616 2.133886 0.000006 -0.000003 -0.000034 df H 23.951891 22.227820 1.365303 -0.000021 -0.000057 -0.000034 df H 21.493888 22.904996 3.609950 -0.000017 -0.000025 0.000047 df H 31.542432 27.906617 6.203092 0.000014 0.000050 0.000075 df H 32.447369 25.930727 8.809914 0.000027 -0.000035 -0.000004 df H 32.295779 29.291635 9.209071 0.000042 -0.000260 0.000246 df H 28.360078 30.619937 18.278709 -0.000052 0.000088 0.000100 df H 31.639033 29.844946 17.922045 -0.000209 0.000083 -0.000228 df H 30.076667 29.281883 20.884627 -0.000028 -0.000052 -0.000055 df H 20.077378 21.357405 24.599266 0.000013 -0.000016 0.000004 df H 22.924084 23.032966 25.358000 0.000055 -0.000020 0.000023 df H 23.015573 20.478594 23.125886 0.000047 0.000037 0.000065 df H 31.584142 21.705267 20.593623 0.000059 -0.000068 0.000132 df H 32.167469 19.622739 17.989919 0.000081 -0.000159 0.000048 df H 33.013326 18.669055 21.141598 0.000064 -0.000041 0.000037 df H 27.957937 6.391523 17.814603 0.000009 -0.000048 0.000005 df H 26.602374 8.651840 19.959266 0.000074 -0.000008 0.000048 df H 29.971322 8.213073 19.836242 0.000088 -0.000113 -0.000076 df H 28.298351 9.517341 8.671395 -0.000031 -0.000055 -0.000017 df H 29.608626 9.733670 5.543120 0.000052 0.000001 0.000057 df H 26.519235 8.392050 6.022533 0.000011 -0.000042 -0.000048 df H 34.190101 22.045805 8.857646 0.000141 -0.000119 -0.000021 df H 31.495507 21.527404 6.841117 0.000015 -0.000096 -0.000050 df H 34.136473 19.394322 6.751588 -0.000118 -0.000049 -0.000181 df H 21.287533 14.822022 3.580228 0.000037 -0.000137 -0.000065 df H 18.617942 16.242191 2.020018 0.000016 -0.000016 -0.000017 df H 19.546164 13.071605 1.253083 0.000144 -0.000035 0.000023 df H 18.422191 3.685015 8.374533 -0.000028 -0.000028 0.000002 df H 21.449614 2.197143 8.710347 -0.000090 0.000050 0.000071 df H 20.579658 3.628656 5.755046 0.000004 0.000048 0.000042 df H 24.135847 4.610104 17.894061 0.000138 -0.000021 -0.000082 df H 21.734637 2.238638 17.567511 0.000051 0.000065 -0.000096 df H 22.099008 3.894436 20.510482 0.000104 0.000134 -0.000026 df H 20.101759 16.373495 24.469880 -0.000106 0.000056 -0.000070 df H 20.269449 13.086514 25.280920 0.000061 0.000080 0.000049 df H 17.998450 14.154924 22.989079 0.000015 0.000070 -0.000008 df binding energy -20.8641685Ha -567.74315eV -13092.725kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5995011Ha Electrostatic = -1.5461052Ha Exchange-correlation = 7.3736527Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981372Ha ===================== Total DFT-D energy = -18979.0465785Ha Total Energy Binding E Time Iter Ef -18979.046579Ha -20.8641685Ha 13.4m 15 Df binding energy extrapolated to T=0K -20.8641685 Ha -567.74315 eV Evaluating last optimization step: Predicted energy change = -0.719E-04 Ha Actual energy change = -0.111E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.338585 9.773350 9.367717 2 S 6.751997 9.618825 11.190530 3 Au 8.947155 11.227458 4.673737 4 S 7.990053 12.341708 2.740361 5 Au 9.538794 12.896437 7.048503 6 Au 11.805765 14.453988 7.803430 7 Au 6.912805 13.640260 6.234320 8 Au 7.699284 8.143477 6.978751 9 Au 5.202333 9.350355 7.651258 10 Au 8.417650 5.502631 6.203263 11 Au 12.296980 11.887359 7.100933 12 Au 13.769595 10.611321 9.063281 13 Au 11.413139 13.563338 5.090312 14 Au 14.692987 10.892410 6.350738 15 Au 7.190596 11.067070 7.014577 16 S 3.600880 7.708427 8.387751 17 S 16.735141 9.882253 5.558481 18 Au 12.735890 8.950550 7.069125 19 Au 10.577113 11.466540 9.428586 20 S 11.188814 12.884718 11.297541 21 Au 11.621705 10.341208 4.700247 22 S 13.141881 10.685480 2.839868 23 Au 12.920590 6.191324 7.760446 24 S 10.862901 15.005666 3.231152 25 S 11.196800 16.631083 8.611944 26 Au 10.462584 7.054256 7.042187 27 S 15.106474 5.610091 8.581359 28 Au 12.390742 7.036047 5.059114 29 S 13.985041 6.848121 3.256173 30 S 15.083023 9.713631 10.873841 31 Au 8.580035 6.380909 8.952227 32 S 7.124032 5.678212 10.741359 33 S 6.542080 4.258348 5.335331 34 S 6.808754 15.907624 5.425586 35 Au 10.936009 8.689439 9.410648 36 S 11.813195 7.406778 11.268546 37 Au 9.518348 8.471559 4.648741 38 S 9.098838 7.037338 2.734713 39 Au 7.525759 12.989751 8.973915 40 Au 6.263727 9.441628 4.973419 41 S 5.348352 8.216724 3.106964 42 S 7.584788 14.569888 10.798812 43 Au 5.374569 6.674039 9.532463 44 Au 5.935228 6.246524 4.239182 45 Au 9.366082 15.602874 9.668009 46 Au 8.848262 15.462449 4.345581 47 Au 15.096790 7.671462 9.714182 48 Au 15.355843 8.350704 4.426477 49 Au 10.301526 5.307894 3.776646 50 S 11.591452 3.555363 4.674187 51 Au 11.016750 3.736782 6.946416 52 Au 11.137996 5.428555 10.186105 53 S 10.513160 3.375129 9.213571 54 Au 13.973986 12.622908 3.879292 55 S 14.872851 14.568259 4.853002 56 Au 14.926992 14.002644 7.132664 57 Au 13.275637 13.292752 10.295144 58 S 15.405810 13.792234 9.424623 59 Au 5.865027 12.124631 3.723489 60 S 3.680845 11.952207 4.589239 61 Au 4.093257 12.284352 6.881373 62 Au 5.397271 11.219615 10.123766 63 S 3.944574 12.810486 9.168029 64 Au 9.985027 9.994232 7.040023 65 C 3.533747 8.386074 3.347620 66 C 7.119581 3.153853 3.986530 67 C 2.571581 8.435150 9.725246 68 C 6.958465 3.869521 10.462625 69 C 2.245419 12.288487 9.630298 70 C 2.778907 13.462824 4.065363 71 C 7.980526 11.036735 1.443348 72 C 7.580153 10.568394 12.531447 73 C 6.113247 15.623252 10.481915 74 C 12.303801 17.095526 10.002498 75 C 11.917163 16.482801 3.524516 76 C 5.594174 16.022409 4.051844 77 C 12.044374 11.347385 1.519157 78 C 16.642900 14.633690 4.370512 79 C 15.797256 15.504870 9.960734 80 C 11.580429 11.669460 12.623980 81 C 16.746436 10.436974 10.578800 82 C 14.931949 4.357202 9.911532 83 C 14.748316 5.199128 3.529243 84 C 17.452445 10.910107 4.214723 85 C 10.272749 7.662749 1.465521 86 C 10.800620 1.986182 4.137018 87 C 11.760580 2.144224 9.761582 88 C 10.531801 7.641071 12.569348 89 H 3.037395 7.633219 2.722016 90 H 3.251222 9.395608 3.024668 91 H 3.258617 8.246652 4.399227 92 H 6.250905 2.869178 3.378850 93 H 7.544246 2.257823 4.456267 94 H 7.872606 3.648104 3.360765 95 H 3.174097 9.050723 10.403540 96 H 2.099270 7.614722 10.280762 97 H 1.794700 9.043236 9.245264 98 H 7.892880 3.399696 10.793438 99 H 6.787409 3.641626 9.404874 100 H 6.117239 3.510093 11.069289 101 H 2.153822 12.375691 10.720362 102 H 2.043759 11.260829 9.317068 103 H 1.543173 12.974539 9.139796 104 H 1.791885 13.438782 4.544009 105 H 2.665897 13.423345 2.974600 106 H 3.312411 14.369861 4.358805 107 H 7.660363 10.072305 1.852970 108 H 9.000301 10.963731 1.046869 109 H 7.294463 11.350509 0.646616 110 H 7.964906 11.526181 12.162537 111 H 8.407608 9.950002 12.900600 112 H 6.853479 10.736510 13.336473 113 H 6.223117 16.545456 11.066785 114 H 5.231398 15.064578 10.817876 115 H 6.014988 15.860445 9.417157 116 H 11.804898 17.872631 10.595620 117 H 13.222809 17.505367 9.564405 118 H 12.533546 16.229679 10.635020 119 H 11.909107 16.774516 4.580462 120 H 11.535542 17.302951 2.902734 121 H 12.939655 16.223779 3.223679 122 H 4.606040 16.181824 4.501548 123 H 5.598633 15.112889 3.439350 124 H 5.855853 16.891458 3.434516 125 H 11.462532 10.503435 1.129204 126 H 12.674795 11.762456 0.722487 127 H 11.374076 12.120802 1.910303 128 H 16.691536 14.767545 3.282535 129 H 17.170408 13.721950 4.662006 130 H 17.090190 15.500466 4.873231 131 H 15.007507 16.203373 9.672676 132 H 16.742655 15.793265 9.483938 133 H 15.915887 15.495305 11.051668 134 H 10.624491 11.301852 13.017371 135 H 12.130903 12.188521 13.418876 136 H 12.179317 10.836805 12.237692 137 H 16.713608 11.485933 10.897676 138 H 17.022291 10.383906 9.519855 139 H 17.469900 9.879238 11.187652 140 H 14.794703 3.382248 9.427082 141 H 14.077370 4.578357 10.561989 142 H 15.860140 4.346171 10.496887 143 H 14.974843 5.036360 4.588705 144 H 15.668210 5.150836 2.933293 145 H 14.033375 4.440882 3.186987 146 H 18.092623 11.666138 4.687265 147 H 16.666704 11.391812 3.620163 148 H 18.064243 10.263033 3.572786 149 H 11.264877 7.843476 1.894575 150 H 9.852191 8.594997 1.068948 151 H 10.343385 6.917196 0.663103 152 H 9.748604 1.950026 4.431612 153 H 11.350647 1.162678 4.609317 154 H 10.890286 1.920202 3.045439 155 H 12.772140 2.439562 9.469129 156 H 11.501474 1.184636 9.296326 157 H 11.694292 2.060847 10.853679 158 H 10.637393 8.664480 12.948903 159 H 10.726130 6.925085 13.378087 160 H 9.524370 7.490463 12.165297 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.701E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.203183 Norm of Displacement of Cartesian Coordinates: 0.200679 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 31 -18979.0465785 -0.0001112 0.000917 0.050864 Step 31 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.111157E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.916972E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.508638E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648249Ha -20.4658392Ha 1.52E-02 13.5m 1 Ef -18978.641133Ha -20.4587229Ha 1.19E-02 13.5m 2 Ef -18978.649402Ha -20.4669917Ha 2.45E-03 13.5m 3 Ef -18978.648730Ha -20.4663197Ha 1.17E-03 13.5m 4 Ef -18978.648641Ha -20.4662312Ha 8.22E-04 13.6m 5 Ef -18978.648602Ha -20.4661916Ha 5.40E-04 13.6m 6 Ef -18978.648602Ha -20.4661924Ha 9.03E-05 13.6m 7 Ef -18978.648623Ha -20.4662127Ha 3.88E-05 13.6m 8 Ef -18978.648627Ha -20.4662170Ha 1.82E-05 13.6m 9 Ef -18978.648628Ha -20.4662184Ha 1.09E-05 13.7m 10 Ef -18978.648629Ha -20.4662191Ha 6.56E-06 13.7m 11 Ef -18978.648630Ha -20.4662202Ha 2.26E-06 13.7m 12 Ef -18978.648631Ha -20.4662207Ha 1.01E-06 13.7m 13 Ef -18978.648631Ha -20.4662208Ha 6.10E-07 13.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16505Ha -4.491eV Energy of Lowest Unoccupied Molecular Orbital: -0.11396Ha -3.101eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.756163 18.466085 17.695823 0.000698 0.002347 0.000067 df S 12.765573 18.175848 21.144871 -0.000965 -0.002167 -0.000846 df Au 16.908332 21.219298 8.831294 -0.001299 -0.001752 0.000076 df S 15.102143 23.324214 5.178796 0.001123 0.002102 0.000164 df Au 18.022333 24.372236 13.317613 0.000115 0.000244 -0.000180 df Au 22.306020 27.315820 14.749233 -0.000656 -0.002485 0.001684 df Au 13.062067 25.776786 11.779203 0.002116 -0.003150 -0.001434 df Au 14.548822 15.385077 13.186858 0.000106 -0.000531 -0.000157 df Au 9.831771 17.665281 14.460315 0.002573 0.001225 0.001797 df Au 15.901825 10.398555 11.718121 0.002069 0.004037 -0.001823 df Au 23.240556 22.465690 13.420639 -0.000036 0.000603 -0.000109 df Au 26.022586 20.050557 17.127793 0.003646 0.000274 0.001553 df Au 21.565427 25.631521 9.619849 0.001083 0.002833 -0.001132 df Au 27.768459 20.584002 11.999822 -0.004526 -0.000178 -0.001550 df Au 13.583164 20.914430 13.253237 -0.000536 0.000303 -0.000021 df S 6.810451 14.560988 15.859456 -0.000584 -0.000511 0.000153 df S 31.621568 18.669642 10.492998 0.000915 -0.000026 -0.000050 df Au 24.070528 16.912933 13.359850 0.000148 -0.000091 -0.000025 df Au 19.983504 21.670170 17.814391 0.001832 -0.001720 0.000058 df S 21.138404 24.345546 21.348148 -0.001623 0.001968 -0.000420 df Au 21.963658 19.543024 8.883220 -0.000926 0.001923 -0.000317 df S 24.833435 20.196667 5.365549 0.001709 -0.001916 0.000893 df Au 24.419765 11.699504 14.664600 -0.002598 0.002005 0.001420 df S 20.528334 28.354187 6.104282 -0.000117 -0.000264 0.000376 df S 21.155493 31.428737 16.282810 -0.000098 0.000265 0.000095 df Au 19.771855 13.322573 13.305375 0.000628 -0.000449 0.000390 df S 28.547560 10.608038 16.222991 0.000835 -0.000174 0.000388 df Au 23.418401 13.300174 9.558689 0.001589 -0.002329 -0.001804 df S 26.420213 12.936347 6.142427 0.000031 0.000315 0.000686 df S 28.502957 18.363389 20.554216 0.000131 -0.000110 -0.000487 df Au 16.213737 12.055430 16.916370 -0.001776 -0.003016 0.001568 df S 13.472678 10.729202 20.307357 -0.000175 -0.000344 -0.000423 df S 12.355255 8.058549 10.071719 -0.000727 -0.000462 -0.000235 df S 12.866103 30.061750 10.250508 -0.000338 0.000475 0.000053 df Au 20.668182 16.422333 17.778800 -0.002338 -0.000508 -0.000258 df S 22.324198 13.995885 21.287289 0.002447 0.000250 -0.000334 df Au 17.986479 16.008556 8.786721 0.002108 -0.000170 -0.000075 df S 17.195563 13.290938 5.174993 -0.000791 0.000020 -0.000197 df Au 14.220769 24.547945 16.958330 -0.001496 0.002171 0.000974 df Au 11.838730 17.837240 9.396307 -0.002769 -0.001016 -0.001583 df S 10.103234 15.541101 5.858265 -0.000148 -0.000030 0.000453 df S 14.329459 27.526637 20.412934 -0.000279 0.000549 -0.000160 df Au 10.162089 12.611298 18.026341 0.000498 0.000256 0.000005 df Au 11.211179 11.815352 7.998517 0.000442 0.000461 -0.000007 df Au 17.697388 29.481999 18.280310 0.000032 -0.000277 -0.000074 df Au 16.721379 29.220024 8.212933 0.000388 -0.000163 -0.000182 df Au 28.529679 14.503711 18.358413 -0.000301 0.000175 0.000094 df Au 29.013689 15.776174 8.355307 -0.000273 -0.000301 -0.000287 df Au 19.466203 10.020219 7.142179 0.000152 -0.000355 -0.000043 df S 21.902409 6.706280 8.835232 -0.000648 0.000670 0.000399 df Au 20.822003 7.048011 13.129292 -0.000070 -0.000421 -0.000345 df Au 21.052933 10.254518 19.244314 -0.002222 0.000008 0.001017 df S 19.873707 6.370079 17.414956 0.001515 -0.000012 -0.000884 df Au 26.410801 23.854468 7.334281 -0.001878 0.002068 -0.001729 df S 28.113336 27.528477 9.175808 0.000894 -0.001510 0.001099 df Au 28.212859 26.467052 13.483764 0.000472 0.000117 0.000200 df Au 25.082974 25.125923 19.454259 0.001291 -0.001961 0.000994 df S 29.111137 26.073002 17.814296 -0.001211 0.001078 -0.001095 df Au 11.084223 22.921049 7.038190 -0.000454 -0.002605 -0.000829 df S 6.955858 22.596764 8.671929 0.000275 0.001647 0.000801 df Au 7.727441 23.217910 13.004207 -0.000104 0.000087 0.000048 df Au 10.197321 21.195204 19.129583 0.001367 0.002066 0.001428 df S 7.448070 24.199544 17.328280 -0.000815 -0.001404 -0.001081 df Au 18.868402 18.885428 13.301910 -0.000473 0.000124 0.000765 df C 6.673721 15.863202 6.310945 -0.000119 0.000068 0.000030 df C 13.448267 5.967654 7.529014 0.000315 0.000199 0.000314 df C 4.862478 15.937429 18.380729 0.000262 0.000427 -0.000431 df C 13.159766 7.310241 19.784138 0.000271 0.000049 -0.000201 df C 4.239937 23.204940 18.192746 0.000559 0.000083 -0.000018 df C 5.259240 25.455797 7.688751 0.000399 -0.000210 -0.000191 df C 15.086860 20.858383 2.730158 0.000022 0.000264 0.000457 df C 14.327868 19.975921 23.674623 -0.000588 -0.000051 -0.000066 df C 11.548459 29.515973 19.813476 -0.000127 -0.000667 -0.000108 df C 23.248298 32.306626 18.907252 0.000166 -0.000294 -0.000418 df C 22.526388 31.141847 6.649819 0.000069 -0.000189 0.000309 df C 10.574887 30.282816 7.653065 -0.000209 -0.000501 0.000393 df C 22.759215 21.446729 2.873117 0.000173 0.000011 0.000244 df C 31.458407 27.639833 8.269902 -0.000478 0.000062 -0.000033 df C 29.841648 29.313354 18.816578 0.000046 -0.000260 0.000121 df C 21.879646 22.048436 23.851001 0.000066 0.000150 -0.000205 df C 31.642378 19.738813 19.995996 -0.000216 0.000272 -0.000140 df C 28.214417 8.247979 18.741687 0.000040 0.000517 -0.000328 df C 27.865482 9.819785 6.656620 0.000131 -0.000101 0.000099 df C 32.976638 20.609484 7.953422 -0.000073 0.000054 0.000521 df C 19.414643 14.466512 2.776650 -0.000508 -0.000085 0.000575 df C 20.394830 3.744744 7.833081 0.000308 0.000248 0.000183 df C 22.236689 4.052108 18.448647 -0.000434 0.000258 -0.000065 df C 19.908551 14.433078 23.749963 0.000091 -0.000355 -0.000155 df H 5.736272 14.434020 5.136539 0.000002 0.000011 0.000008 df H 6.139454 17.767099 5.690136 -0.000046 -0.000144 -0.000101 df H 6.154851 15.611100 8.299911 0.000049 0.000102 0.000066 df H 11.808899 5.425172 6.379542 -0.000031 -0.000144 0.000017 df H 14.251992 4.277134 8.420721 -0.000065 -0.000023 -0.000009 df H 14.872949 6.898932 6.346123 -0.000185 0.000084 -0.000137 df H 5.999876 17.097831 19.666328 0.000040 -0.000251 0.000190 df H 3.963049 14.389319 19.428083 -0.000087 -0.000032 0.000054 df H 3.399814 17.091170 17.471002 -0.000016 -0.000149 0.000007 df H 14.928763 6.424939 20.403473 -0.000022 0.000030 0.000045 df H 12.831098 6.878179 17.786426 -0.000176 0.000001 0.000026 df H 11.574431 6.630486 20.936043 0.000011 -0.000070 0.000055 df H 4.066185 23.335803 20.255144 -0.000019 0.000058 -0.000037 df H 3.851968 21.274671 17.568979 -0.000144 -0.000031 0.000029 df H 2.912302 24.518262 17.290140 -0.000108 -0.000074 -0.000142 df H 3.392868 25.415058 8.591583 -0.000039 0.000063 0.000113 df H 5.043606 25.387024 5.627276 -0.000136 -0.000081 0.000064 df H 6.270133 27.167549 8.245882 -0.000070 0.000020 0.000065 df H 14.480144 19.035665 3.502449 0.000088 -0.000097 -0.000054 df H 17.016177 20.718190 1.986924 0.000015 0.000114 -0.000149 df H 13.796940 21.451202 1.218781 -0.000193 -0.000156 0.000007 df H 15.037469 21.793409 22.978875 0.000235 -0.000051 -0.000007 df H 15.903768 18.818693 24.364243 0.000214 0.000098 -0.000068 df H 12.958696 20.280212 25.202391 0.000036 -0.000032 0.000020 df H 11.757265 31.262858 20.912018 -0.000037 0.000130 -0.000009 df H 9.883553 28.462021 20.455032 0.000098 0.000115 0.000184 df H 11.358940 29.957605 17.800269 0.000163 0.000146 0.000031 df H 22.304296 33.770719 20.033011 0.000011 0.000057 0.000078 df H 24.981916 33.087577 18.078933 -0.000072 0.000085 0.000011 df H 23.689969 30.669648 20.099169 -0.000207 0.000055 0.000161 df H 22.509678 31.702086 8.642652 -0.000079 0.000112 -0.000058 df H 21.813472 32.688882 5.466228 0.000062 0.000067 -0.000048 df H 24.458582 30.643958 6.087859 -0.000071 0.000030 -0.000100 df H 8.710511 30.607377 8.501137 0.000197 0.000355 -0.000004 df H 10.564883 28.554634 6.509640 0.000102 0.000065 -0.000070 df H 11.084736 31.910605 6.472554 0.000002 0.000026 -0.000149 df H 21.653049 19.853032 2.143136 -0.000040 -0.000018 -0.000010 df H 23.948798 22.223368 1.362092 -0.000017 -0.000012 -0.000032 df H 21.496693 22.914148 3.608539 -0.000107 0.000018 -0.000002 df H 31.556848 27.870198 6.211349 0.000066 0.000117 0.000063 df H 32.455366 25.923655 8.841587 0.000108 0.000010 0.000002 df H 32.303900 29.289225 9.200473 0.000109 -0.000146 0.000125 df H 28.353676 30.630124 18.253162 -0.000016 0.000142 0.000045 df H 31.633748 29.855437 17.924257 -0.000157 0.000147 -0.000202 df H 30.054670 29.309357 20.879593 0.000140 -0.000030 -0.000026 df H 20.073114 21.351435 24.592795 -0.000030 -0.000082 -0.000006 df H 22.918771 23.026664 25.355629 0.000035 -0.000049 0.000060 df H 23.010547 20.474419 23.120560 -0.000028 -0.000048 0.000089 df H 31.569225 21.725406 20.582216 0.000006 -0.000103 0.000050 df H 32.169239 19.625309 17.996947 0.000088 -0.000166 0.000014 df H 33.012040 18.700890 21.158022 0.000087 0.000017 0.000050 df H 27.964218 6.401281 17.831617 -0.000100 -0.000086 0.000043 df H 26.590473 8.663233 19.960109 -0.000004 -0.000072 0.000021 df H 29.961835 8.235805 19.858179 0.000053 -0.000111 -0.000052 df H 28.287312 9.509954 8.659597 -0.000090 -0.000037 -0.000007 df H 29.606780 9.733657 5.534833 0.000018 0.000021 0.000031 df H 26.518434 8.386021 6.003323 0.000022 -0.000085 -0.000072 df H 34.191475 22.035091 8.844352 0.000090 -0.000102 -0.000022 df H 31.492241 21.525353 6.833476 0.000021 -0.000037 -0.000078 df H 34.126194 19.385477 6.735531 -0.000173 -0.000030 -0.000242 df H 21.289814 14.810244 3.586007 0.000061 -0.000077 -0.000106 df H 18.621855 16.227437 2.022383 0.000035 0.000031 -0.000059 df H 19.548980 13.056150 1.261503 0.000161 -0.000002 -0.000064 df H 18.407331 3.685183 8.393278 -0.000111 -0.000037 -0.000068 df H 21.429763 2.186126 8.726827 -0.000080 0.000008 0.000023 df H 20.557634 3.610797 5.769991 -0.000035 -0.000061 -0.000018 df H 24.148715 4.621036 17.908647 0.000197 -0.000048 -0.000055 df H 21.761353 2.239240 17.560161 0.000060 -0.000011 -0.000047 df H 22.103085 3.881291 20.511121 0.000063 -0.000011 -0.000001 df H 20.107535 16.365922 24.470979 -0.000148 0.000096 -0.000028 df H 20.279925 13.077868 25.275335 0.000061 0.000078 0.000052 df H 18.002636 14.148736 22.991483 -0.000010 0.000080 0.000031 df binding energy -20.8642761Ha -567.74608eV -13092.792kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5933779Ha Electrostatic = -1.5527752Ha Exchange-correlation = 7.3740100Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980553Ha ===================== Total DFT-D energy = -18979.0466862Ha Total Energy Binding E Time Iter Ef -18979.046686Ha -20.8642761Ha 13.9m 15 Df binding energy extrapolated to T=0K -20.8642761 Ha -567.74608 eV Evaluating last optimization step: Predicted energy change = -0.701E-04 Ha Actual energy change = -0.108E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.337803 9.771831 9.364226 2 S 6.755250 9.618244 11.189384 3 Au 8.947504 11.228769 4.673320 4 S 7.991710 12.342642 2.740501 5 Au 9.537008 12.897232 7.047377 6 Au 11.803838 14.454909 7.804958 7 Au 6.912148 13.640488 6.233286 8 Au 7.698905 8.141432 6.978185 9 Au 5.202749 9.348064 7.652069 10 Au 8.414884 5.502678 6.200963 11 Au 12.298373 11.888331 7.101896 12 Au 13.770559 10.610298 9.063638 13 Au 11.411933 13.563617 5.090605 14 Au 14.694436 10.892585 6.350032 15 Au 7.187901 11.067440 7.013311 16 S 3.603935 7.705343 8.392462 17 S 16.733413 9.879549 5.552656 18 Au 12.737575 8.949938 7.069728 19 Au 10.574815 11.467360 9.426970 20 S 11.185962 12.883108 11.296954 21 Au 11.622667 10.341723 4.700798 22 S 13.141288 10.687616 2.839326 23 Au 12.922383 6.191111 7.760172 24 S 10.863126 15.004390 3.230247 25 S 11.195005 16.631371 8.616492 26 Au 10.462815 7.050002 7.040901 27 S 15.106718 5.613532 8.584837 28 Au 12.392484 7.038149 5.058241 29 S 13.980975 6.845620 3.250433 30 S 15.083115 9.717487 10.876823 31 Au 8.579940 6.379459 8.951757 32 S 7.129434 5.677649 10.746191 33 S 6.538120 4.264400 5.329724 34 S 6.808449 15.907993 5.424335 35 Au 10.937131 8.690325 9.408136 36 S 11.813457 7.406303 11.264748 37 Au 9.518035 8.471363 4.649732 38 S 9.099500 7.033262 2.738488 39 Au 7.525307 12.990213 8.973962 40 Au 6.264786 9.439061 4.972311 41 S 5.346401 8.223997 3.100061 42 S 7.582823 14.566469 10.802060 43 Au 5.377546 6.673611 9.539129 44 Au 5.932700 6.252415 4.232633 45 Au 9.365054 15.601202 9.673524 46 Au 8.848573 15.462571 4.346097 47 Au 15.097256 7.675034 9.714854 48 Au 15.353383 8.348392 4.421438 49 Au 10.301071 5.302472 3.779478 50 S 11.590256 3.548810 4.675403 51 Au 11.018529 3.729647 6.947722 52 Au 11.140732 5.426457 10.183652 53 S 10.516713 3.370901 9.215598 54 Au 13.975994 12.623241 3.881135 55 S 14.876937 14.567443 4.855629 56 Au 14.929602 14.005761 7.135301 57 Au 13.273338 13.296066 10.294751 58 S 15.404950 13.797239 9.426919 59 Au 5.865518 12.129297 3.724450 60 S 3.680882 11.957693 4.588987 61 Au 4.089186 12.286389 6.881530 62 Au 5.396190 11.216019 10.122939 63 S 3.941349 12.805847 9.169731 64 Au 9.984728 9.993738 7.039067 65 C 3.531581 8.394445 3.339608 66 C 7.116516 3.157947 3.984182 67 C 2.573112 8.433724 9.726663 68 C 6.963848 3.868413 10.469315 69 C 2.243678 12.279525 9.627187 70 C 2.783070 13.470628 4.068712 71 C 7.983623 11.037781 1.444737 72 C 7.581981 10.570802 12.528071 73 C 6.111181 15.619180 10.484840 74 C 12.302470 17.095930 10.005287 75 C 11.920451 16.479556 3.518933 76 C 5.595989 16.024976 4.049828 77 C 12.043658 11.349120 1.520388 78 C 16.647072 14.626370 4.376244 79 C 15.791520 15.511959 9.957304 80 C 11.578210 11.667530 12.621406 81 C 16.744425 10.445330 10.581425 82 C 14.930427 4.364642 9.917674 83 C 14.745778 5.196407 3.522532 84 C 17.450485 10.906069 4.208770 85 C 10.273786 7.655348 1.469340 86 C 10.792479 1.981633 4.145088 87 C 11.767149 2.144283 9.762604 88 C 10.535152 7.637656 12.567939 89 H 3.035504 7.638155 2.718139 90 H 3.248859 9.401944 3.011090 91 H 3.257007 8.261039 4.392124 92 H 6.249000 2.870877 3.375908 93 H 7.541829 2.263362 4.456054 94 H 7.870426 3.650758 3.358223 95 H 3.174997 9.047782 10.406973 96 H 2.097155 7.614500 10.280899 97 H 1.799104 9.044258 9.245256 98 H 7.899961 3.399931 10.797053 99 H 6.789925 3.639776 9.412171 100 H 6.124925 3.508702 11.078877 101 H 2.151733 12.348775 10.718561 102 H 2.038374 11.258071 9.297103 103 H 1.541124 12.974506 9.149548 104 H 1.795428 13.449069 4.546470 105 H 2.668962 13.434234 2.977826 106 H 3.318012 14.376448 4.363533 107 H 7.662562 10.073240 1.853416 108 H 9.004573 10.963594 1.051435 109 H 7.301026 11.351487 0.644951 110 H 7.957486 11.532575 12.159897 111 H 8.415911 9.958424 12.893002 112 H 6.857446 10.731826 13.336531 113 H 6.221677 16.543592 11.066163 114 H 5.230151 15.061453 10.824337 115 H 6.010892 15.852882 9.419497 116 H 11.802925 17.870695 10.601013 117 H 13.219861 17.509192 9.566959 118 H 12.536192 16.229679 10.636022 119 H 11.911609 16.776022 4.573494 120 H 11.543192 17.298211 2.892604 121 H 12.942924 16.216084 3.221556 122 H 4.609404 16.196726 4.498608 123 H 5.590695 15.110462 3.444753 124 H 5.865790 16.886365 3.425128 125 H 11.458300 10.505772 1.134099 126 H 12.673158 11.760100 0.720788 127 H 11.375560 12.125645 1.909557 128 H 16.699165 14.748274 3.286904 129 H 17.174640 13.718207 4.678766 130 H 17.094488 15.499191 4.868681 131 H 15.004119 16.208764 9.659158 132 H 16.739859 15.798817 9.485108 133 H 15.904246 15.509844 11.049005 134 H 10.622234 11.298693 13.013947 135 H 12.128091 12.185186 13.417621 136 H 12.176657 10.834596 12.234873 137 H 16.705714 11.496590 10.891640 138 H 17.023228 10.385266 9.523574 139 H 17.469219 9.896085 11.196343 140 H 14.798027 3.387412 9.436085 141 H 14.071072 4.584385 10.562435 142 H 15.855121 4.358200 10.508496 143 H 14.969001 5.032451 4.582462 144 H 15.667233 5.150830 2.928908 145 H 14.032951 4.437691 3.176822 146 H 18.093349 11.660468 4.680230 147 H 16.664976 11.390726 3.616120 148 H 18.058804 10.258353 3.564289 149 H 11.266084 7.837244 1.897633 150 H 9.854261 8.587190 1.070199 151 H 10.344875 6.909017 0.667558 152 H 9.740740 1.950115 4.441531 153 H 11.340142 1.156848 4.618038 154 H 10.878631 1.910751 3.053348 155 H 12.778950 2.445347 9.476848 156 H 11.515612 1.184955 9.292437 157 H 11.696449 2.053891 10.854018 158 H 10.640449 8.660473 12.949484 159 H 10.731674 6.920510 13.375131 160 H 9.526585 7.487189 12.166569 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.640E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.188064 Norm of Displacement of Cartesian Coordinates: 0.179131 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 32 -18979.0466862 -0.0001077 0.000767 0.042832 Step 32 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.107663E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.766533E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.428315E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648563Ha -20.4661527Ha 1.52E-02 13.9m 1 Ef -18978.641300Ha -20.4588897Ha 1.19E-02 13.9m 2 Ef -18978.649541Ha -20.4671312Ha 2.44E-03 14.0m 3 Ef -18978.648893Ha -20.4664826Ha 1.16E-03 14.0m 4 Ef -18978.648806Ha -20.4663957Ha 8.18E-04 14.0m 5 Ef -18978.648769Ha -20.4663586Ha 5.49E-04 14.0m 6 Ef -18978.648769Ha -20.4663590Ha 9.04E-05 14.0m 7 Ef -18978.648789Ha -20.4663794Ha 3.85E-05 14.1m 8 Ef -18978.648794Ha -20.4663835Ha 1.79E-05 14.1m 9 Ef -18978.648795Ha -20.4663848Ha 1.08E-05 14.1m 10 Ef -18978.648796Ha -20.4663857Ha 6.32E-06 14.1m 11 Ef -18978.648797Ha -20.4663869Ha 2.16E-06 14.1m 12 Ef -18978.648797Ha -20.4663874Ha 9.41E-07 14.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16515Ha -4.494eV Energy of Lowest Unoccupied Molecular Orbital: -0.11398Ha -3.102eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.755093 18.462582 17.691627 0.000480 0.002292 0.000018 df S 12.771064 18.173425 21.143919 -0.000706 -0.002132 -0.000754 df Au 16.908752 21.221797 8.831404 -0.001382 -0.001534 -0.000031 df S 15.104438 23.325824 5.180038 0.001307 0.001887 0.000083 df Au 18.019210 24.372366 13.318161 -0.000006 0.000273 -0.000203 df Au 22.302301 27.316869 14.750802 -0.000641 -0.002446 0.001682 df Au 13.060948 25.776428 11.780879 0.002207 -0.003141 -0.001427 df Au 14.549226 15.382805 13.187126 0.000039 -0.000547 -0.000158 df Au 9.834183 17.661164 14.459157 0.002648 0.001184 0.001783 df Au 15.899800 10.398714 11.717451 0.001973 0.004048 -0.001870 df Au 23.242543 22.466201 13.423649 -0.000009 0.000537 -0.000079 df Au 26.024057 20.048079 17.130485 0.003612 0.000127 0.001611 df Au 21.563105 25.631566 9.620898 0.000983 0.002815 -0.001209 df Au 27.770522 20.583921 11.999542 -0.004383 -0.000215 -0.001605 df Au 13.580546 20.914278 13.252993 -0.000644 0.000282 -0.000034 df S 6.817778 14.555195 15.862406 -0.000569 -0.000396 0.000217 df S 31.614313 18.663358 10.481105 0.000868 0.000112 -0.000101 df Au 24.073162 16.912560 13.361505 0.000244 -0.000145 0.000054 df Au 19.980304 21.671729 17.812862 0.001880 -0.001559 0.000125 df S 21.134163 24.342356 21.347897 -0.001769 0.001618 -0.000232 df Au 21.965687 19.545082 8.885237 -0.000749 0.001969 -0.000302 df S 24.829311 20.201322 5.363725 0.001393 -0.001876 0.000603 df Au 24.423549 11.701289 14.664184 -0.002283 0.001983 0.001586 df S 20.528647 28.352655 6.101973 0.000130 -0.000120 0.000303 df S 21.150214 31.428208 16.289909 0.000114 0.000395 0.000132 df Au 19.772619 13.317231 13.304392 0.000474 -0.000560 0.000319 df S 28.547520 10.614750 16.225878 0.000531 0.000007 0.000369 df Au 23.421202 13.305360 9.556379 0.001617 -0.002156 -0.001831 df S 26.410147 12.929659 6.128099 -0.000177 0.000100 0.000431 df S 28.503281 18.369016 20.562504 0.000167 0.000137 -0.000293 df Au 16.213698 12.053224 16.917886 -0.001783 -0.002960 0.001565 df S 13.480361 10.728326 20.318019 -0.000058 -0.000410 -0.000258 df S 12.352459 8.068965 10.065243 -0.000493 -0.000470 -0.000275 df S 12.866316 30.060706 10.251401 -0.000440 0.000304 -0.000063 df Au 20.671649 16.423280 17.776080 -0.002129 -0.000590 -0.000214 df S 22.325045 13.997459 21.283479 0.002172 0.000331 -0.000304 df Au 17.986921 16.008001 8.789241 0.002022 -0.000322 -0.000005 df S 17.198597 13.285318 5.181322 -0.000868 0.000131 -0.000237 df Au 14.219344 24.548469 16.961315 -0.001441 0.002289 0.001112 df Au 11.842295 17.833521 9.394082 -0.002611 -0.001140 -0.001502 df S 10.103427 15.552231 5.845291 -0.000304 0.000139 0.000234 df S 14.324193 27.520861 20.421046 -0.000378 0.000385 -0.000095 df Au 10.167230 12.610506 18.036150 0.000351 0.000410 -0.000057 df Au 11.210832 11.824337 7.988291 0.000512 0.000299 0.000106 df Au 17.694679 29.478579 18.292252 -0.000000 -0.000283 0.000026 df Au 16.722245 29.220209 8.216324 0.000128 -0.000112 -0.000021 df Au 28.530443 14.509946 18.358751 -0.000345 -0.000209 -0.000194 df Au 29.006272 15.770791 8.343734 -0.000057 -0.000097 -0.000103 df Au 19.469034 10.012568 7.148526 0.000063 -0.000315 -0.000056 df S 21.904250 6.692210 8.836463 -0.000435 0.000428 0.000244 df Au 20.826558 7.039478 13.132427 -0.000097 -0.000518 -0.000373 df Au 21.057362 10.253699 19.241865 -0.002075 0.000003 0.000937 df S 19.878861 6.364921 17.420494 0.001456 -0.000189 -0.000636 df Au 26.411655 23.855959 7.338244 -0.001777 0.001993 -0.001687 df S 28.121748 27.529175 9.179564 0.001039 -0.001255 0.001094 df Au 28.218396 26.471670 13.488894 0.000501 0.000238 0.000234 df Au 25.079682 25.128786 19.452710 0.001224 -0.001835 0.000915 df S 29.113349 26.079848 17.821044 -0.000851 0.001116 -0.001028 df Au 11.084219 22.928234 7.040402 -0.000545 -0.002375 -0.000732 df S 6.952352 22.605160 8.668655 0.000107 0.001614 0.000596 df Au 7.715768 23.222250 13.003603 -0.000304 0.000110 -0.000039 df Au 10.196871 21.189075 19.126809 0.001316 0.002096 0.001378 df S 7.441733 24.193027 17.332603 -0.000986 -0.001357 -0.000831 df Au 18.868536 18.884588 13.301302 -0.000526 0.000074 0.000799 df C 6.673448 15.873888 6.295758 -0.000231 0.000039 -0.000079 df C 13.444912 5.973753 7.527229 -0.000034 0.000259 0.000361 df C 4.862907 15.931959 18.377070 0.000231 0.000108 -0.000446 df C 13.165953 7.308073 19.800104 0.000063 -0.000129 -0.000030 df C 4.236357 23.190236 18.192388 0.000933 0.000106 -0.000162 df C 5.265643 25.469658 7.688470 0.000586 -0.000477 0.000107 df C 15.092266 20.861552 2.730949 -0.000159 0.000326 0.000445 df C 14.330013 19.977179 23.672086 -0.000462 -0.000201 -0.000219 df C 11.545462 29.513332 19.819781 0.000006 -0.000433 0.000013 df C 23.244894 32.307614 18.910953 -0.000111 -0.000181 -0.000477 df C 22.531469 31.137443 6.639212 -0.000116 -0.000138 0.000112 df C 10.580795 30.287434 7.650365 0.000140 -0.000162 0.000355 df C 22.756875 21.451273 2.872275 0.000357 -0.000146 0.000335 df C 31.466464 27.624703 8.274181 -0.000634 -0.000240 0.000258 df C 29.829860 29.325054 18.814140 -0.000295 -0.000386 -0.000010 df C 21.875657 22.046578 23.849664 0.000145 0.000413 -0.000286 df C 31.639839 19.751434 20.005146 -0.000097 0.000155 0.000041 df C 28.213049 8.259863 18.749301 0.000244 0.000525 -0.000352 df C 27.858315 9.813075 6.638547 0.000275 -0.000250 0.000072 df C 32.971392 20.599513 7.940567 -0.000012 -0.000229 0.000480 df C 19.418255 14.456458 2.781621 -0.000408 -0.000332 0.000654 df C 20.379583 3.736591 7.844687 0.000296 0.000425 0.000410 df C 22.248435 4.054369 18.452278 -0.000379 0.000604 -0.000247 df C 19.915943 14.431770 23.751492 0.000227 -0.000246 -0.000226 df H 5.737345 14.440612 5.125569 0.000038 -0.000003 0.000052 df H 6.138556 17.775828 5.669872 -0.000029 -0.000147 -0.000070 df H 6.154740 15.627451 8.285401 0.000075 0.000128 0.000059 df H 11.807432 5.431241 6.375240 -0.000007 -0.000145 0.000005 df H 14.246962 4.284302 8.422495 0.000062 0.000035 -0.000011 df H 14.874573 6.900531 6.346541 -0.000049 0.000025 -0.000068 df H 5.996773 17.094047 19.664422 0.000029 -0.000151 0.000135 df H 3.959730 14.384999 19.422548 -0.000091 -0.000003 0.000028 df H 3.404297 17.087886 17.463463 0.000041 -0.000032 0.000026 df H 14.936748 6.424443 20.416598 0.000014 0.000062 -0.000059 df H 12.836133 6.873809 17.803024 -0.000076 0.000001 0.000004 df H 11.582504 6.629793 20.955022 0.000048 -0.000043 0.000043 df H 4.063966 23.292972 20.256598 -0.000145 -0.000017 -0.000013 df H 3.844905 21.269772 17.542322 -0.000145 0.000055 0.000016 df H 2.907325 24.516932 17.311610 -0.000166 -0.000054 -0.000066 df H 3.397257 25.435873 8.587362 -0.000086 0.000136 0.000026 df H 5.051328 25.405245 5.626381 -0.000177 -0.000023 0.000005 df H 6.281368 27.178183 8.247010 -0.000047 0.000073 -0.000002 df H 14.482321 19.039047 3.500985 0.000210 -0.000091 -0.000014 df H 17.024201 20.718516 1.995390 -0.000001 0.000093 -0.000113 df H 13.810414 21.457256 1.214059 -0.000074 -0.000098 -0.000043 df H 15.022663 21.802240 22.979260 0.000086 0.000039 0.000044 df H 15.914821 18.828698 24.355854 0.000194 0.000075 -0.000026 df H 12.962458 20.268412 25.204018 0.000017 -0.000016 0.000013 df H 11.757028 31.262853 20.913230 -0.000048 0.000105 -0.000049 df H 9.880137 28.461946 20.464738 0.000089 0.000060 0.000113 df H 11.353100 29.948434 17.805392 0.000073 0.000073 0.000004 df H 22.299325 33.766171 20.042371 0.000034 0.000065 0.000041 df H 24.974702 33.095475 18.080914 -0.000009 -0.000000 0.000029 df H 23.697162 30.669201 20.097330 -0.000112 0.000003 0.000125 df H 22.515518 31.702826 8.630590 -0.000021 0.000046 -0.000046 df H 21.823426 32.682348 5.450307 0.000085 0.000028 -0.000043 df H 24.463527 30.633174 6.081708 -0.000024 -0.000001 -0.000027 df H 8.717054 30.627640 8.494808 0.000096 0.000206 0.000028 df H 10.556370 28.551821 6.518279 -0.000081 -0.000033 0.000056 df H 11.104289 31.904033 6.460756 0.000048 -0.000004 -0.000190 df H 21.644096 19.859304 2.148371 -0.000073 -0.000019 0.000021 df H 23.947067 22.219712 1.357471 -0.000003 0.000037 -0.000009 df H 21.499510 22.925415 3.603457 -0.000137 0.000037 -0.000046 df H 31.566495 27.835208 6.213276 0.000080 0.000184 0.000013 df H 32.460508 25.912256 8.861778 0.000107 0.000018 -0.000048 df H 32.315806 29.283046 9.185890 0.000141 0.000004 -0.000033 df H 28.343622 30.635184 18.232251 -0.000010 0.000090 -0.000006 df H 31.627456 29.867073 17.932385 -0.000070 0.000167 -0.000133 df H 30.030155 29.334128 20.878630 0.000310 -0.000006 0.000019 df H 20.068741 21.350926 24.592200 -0.000061 -0.000117 -0.000022 df H 22.915792 23.023792 25.354119 -0.000015 -0.000049 0.000061 df H 23.003723 20.470526 23.118956 -0.000095 -0.000113 0.000064 df H 31.557523 21.741102 20.579718 -0.000049 -0.000074 -0.000055 df H 32.169975 19.630781 18.007290 0.000050 -0.000112 -0.000023 df H 33.011299 18.724698 21.174595 0.000061 0.000070 0.000048 df H 27.970506 6.410132 17.843089 -0.000187 -0.000073 0.000058 df H 26.582195 8.673460 19.959244 -0.000061 -0.000087 -0.000003 df H 29.955346 8.255912 19.873584 0.000008 -0.000083 -0.000024 df H 28.279625 9.501917 8.641387 -0.000129 -0.000011 0.000007 df H 29.599468 9.730714 5.516433 -0.000010 0.000043 0.000012 df H 26.512550 8.379152 5.983158 0.000029 -0.000070 -0.000082 df H 34.190621 22.022040 8.830531 0.000041 -0.000071 -0.000013 df H 31.488235 21.521662 6.823866 0.000013 0.000096 -0.000030 df H 34.116088 19.373287 6.720745 -0.000178 -0.000009 -0.000219 df H 21.292813 14.804712 3.590568 0.000055 0.000032 -0.000090 df H 18.624654 16.215570 2.023214 0.000040 0.000073 -0.000076 df H 19.553065 13.043924 1.268547 0.000100 0.000030 -0.000122 df H 18.393377 3.687739 8.410333 -0.000136 -0.000009 -0.000119 df H 21.409686 2.173828 8.737132 -0.000045 -0.000032 -0.000030 df H 20.534672 3.596490 5.781128 -0.000048 -0.000140 -0.000075 df H 24.159442 4.633459 17.920804 0.000156 -0.000051 -0.000015 df H 21.784542 2.241463 17.557497 0.000046 -0.000083 0.000018 df H 22.109445 3.873424 20.513744 0.000016 -0.000149 0.000014 df H 20.116451 16.363451 24.475173 -0.000130 0.000087 0.000002 df H 20.291582 13.074353 25.273918 0.000055 0.000051 0.000042 df H 18.007890 14.146897 22.998409 -0.000023 0.000020 0.000056 df binding energy -20.8643734Ha -567.74873eV -13092.853kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5721401Ha Electrostatic = -1.5731080Ha Exchange-correlation = 7.3729384Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979860Ha ===================== Total DFT-D energy = -18979.0467834Ha Total Energy Binding E Time Iter Ef -18979.046783Ha -20.8643734Ha 14.3m 14 Df binding energy extrapolated to T=0K -20.8643734 Ha -567.74873 eV Evaluating last optimization step: Predicted energy change = -0.640E-04 Ha Actual energy change = -0.972E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.337236 9.769977 9.362006 2 S 6.758156 9.616962 11.188880 3 Au 8.947726 11.230091 4.673378 4 S 7.992924 12.343494 2.741158 5 Au 9.535355 12.897301 7.047667 6 Au 11.801869 14.455464 7.805788 7 Au 6.911556 13.640298 6.234173 8 Au 7.699119 8.140230 6.978327 9 Au 5.204026 9.345886 7.651457 10 Au 8.413812 5.502762 6.200608 11 Au 12.299424 11.888602 7.103489 12 Au 13.771338 10.608986 9.065062 13 Au 11.410704 13.563641 5.091160 14 Au 14.695527 10.892542 6.349884 15 Au 7.186515 11.067359 7.013182 16 S 3.607812 7.702277 8.394024 17 S 16.729574 9.876224 5.546362 18 Au 12.738969 8.949741 7.070604 19 Au 10.573121 11.468185 9.426161 20 S 11.183717 12.881420 11.296820 21 Au 11.623741 10.342812 4.701865 22 S 13.139106 10.690079 2.838361 23 Au 12.924385 6.192055 7.759952 24 S 10.863292 15.003579 3.229025 25 S 11.192211 16.631091 8.620249 26 Au 10.463219 7.047175 7.040381 27 S 15.106697 5.617084 8.586365 28 Au 12.393967 7.040894 5.057018 29 S 13.975648 6.842081 3.242850 30 S 15.083287 9.720464 10.881209 31 Au 8.579919 6.378292 8.952560 32 S 7.133500 5.677186 10.751833 33 S 6.536640 4.269912 5.326297 34 S 6.808561 15.907441 5.424808 35 Au 10.938966 8.690825 9.406697 36 S 11.813905 7.407136 11.262732 37 Au 9.518269 8.471070 4.651066 38 S 9.101106 7.030287 2.741837 39 Au 7.524553 12.990490 8.975541 40 Au 6.266673 9.437093 4.971134 41 S 5.346504 8.229886 3.093195 42 S 7.580036 14.563412 10.806352 43 Au 5.380266 6.673193 9.544319 44 Au 5.932517 6.257170 4.227222 45 Au 9.363621 15.599392 9.679843 46 Au 8.849031 15.462669 4.347892 47 Au 15.097660 7.678333 9.715033 48 Au 15.349458 8.345543 4.415314 49 Au 10.302569 5.298423 3.782837 50 S 11.591230 3.541365 4.676055 51 Au 11.020940 3.725131 6.949381 52 Au 11.143076 5.426024 10.182356 53 S 10.519440 3.368171 9.218529 54 Au 13.976446 12.624030 3.883231 55 S 14.881388 14.567812 4.857616 56 Au 14.932532 14.008205 7.138015 57 Au 13.271596 13.297581 10.293931 58 S 15.406121 13.800861 9.430490 59 Au 5.865516 12.133099 3.725620 60 S 3.679026 11.962135 4.587255 61 Au 4.083008 12.288685 6.881210 62 Au 5.395952 11.212776 10.121471 63 S 3.937996 12.802399 9.172018 64 Au 9.984799 9.993294 7.038746 65 C 3.531436 8.400100 3.331572 66 C 7.114741 3.161174 3.983238 67 C 2.573340 8.430830 9.724727 68 C 6.967122 3.867266 10.477764 69 C 2.241784 12.271744 9.626997 70 C 2.786458 13.477963 4.068563 71 C 7.986483 11.039458 1.445156 72 C 7.583116 10.571468 12.526728 73 C 6.109595 15.617783 10.488176 74 C 12.300668 17.096453 10.007245 75 C 11.923140 16.477225 3.513320 76 C 5.599116 16.027420 4.048399 77 C 12.042419 11.351525 1.519942 78 C 16.651336 14.618363 4.378508 79 C 15.785282 15.518151 9.956014 80 C 11.576099 11.666547 12.620699 81 C 16.743082 10.452009 10.586268 82 C 14.929702 4.370931 9.921703 83 C 14.741985 5.192856 3.512968 84 C 17.447709 10.900793 4.201967 85 C 10.275698 7.650028 1.471970 86 C 10.784411 1.977319 4.151230 87 C 11.773365 2.145480 9.764525 88 C 10.539063 7.636964 12.568748 89 H 3.036072 7.641643 2.712335 90 H 3.248384 9.406563 3.000367 91 H 3.256948 8.269691 4.384445 92 H 6.248224 2.874089 3.373632 93 H 7.539168 2.267155 4.456993 94 H 7.871285 3.651604 3.358445 95 H 3.173356 9.045780 10.405964 96 H 2.095399 7.612214 10.277970 97 H 1.801476 9.042520 9.241267 98 H 7.904186 3.399669 10.803998 99 H 6.792589 3.637463 9.420954 100 H 6.129197 3.508335 11.088920 101 H 2.150558 12.326110 10.719330 102 H 2.034636 11.255478 9.282997 103 H 1.538490 12.973802 9.160909 104 H 1.797751 13.460084 4.544236 105 H 2.673047 13.443877 2.977353 106 H 3.323957 14.382075 4.364130 107 H 7.663714 10.075030 1.852641 108 H 9.008819 10.963767 1.055915 109 H 7.308156 11.354691 0.642452 110 H 7.949651 11.537249 12.160101 111 H 8.421760 9.963718 12.888563 112 H 6.859438 10.725581 13.337392 113 H 6.221551 16.543590 11.066805 114 H 5.228343 15.061413 10.829473 115 H 6.007802 15.848029 9.422208 116 H 11.800295 17.868288 10.605966 117 H 13.216043 17.513371 9.568008 118 H 12.539998 16.229442 10.635049 119 H 11.914699 16.776413 4.567111 120 H 11.548460 17.294754 2.884178 121 H 12.945541 16.210378 3.218301 122 H 4.612866 16.207449 4.495259 123 H 5.586191 15.108973 3.449325 124 H 5.876137 16.882887 3.418885 125 H 11.453563 10.509091 1.136869 126 H 12.672242 11.758165 0.718343 127 H 11.377051 12.131607 1.906867 128 H 16.704270 14.729758 3.287924 129 H 17.177361 13.712175 4.689451 130 H 17.100788 15.495920 4.860964 131 H 14.998799 16.211441 9.648091 132 H 16.736529 15.804975 9.489409 133 H 15.891274 15.522952 11.048495 134 H 10.619921 11.298423 13.013632 135 H 12.126515 12.183666 13.416822 136 H 12.173046 10.832536 12.234025 137 H 16.699522 11.504896 10.890318 138 H 17.023618 10.388162 9.529048 139 H 17.468827 9.908683 11.205113 140 H 14.801354 3.392096 9.442156 141 H 14.066692 4.589797 10.561977 142 H 15.851686 4.368840 10.516648 143 H 14.964933 5.028198 4.572825 144 H 15.663364 5.149272 2.919171 145 H 14.029837 4.434056 3.166151 146 H 18.092897 11.653561 4.672916 147 H 16.662856 11.388773 3.611034 148 H 18.053456 10.251902 3.556465 149 H 11.267671 7.834316 1.900047 150 H 9.855743 8.580910 1.070639 151 H 10.347036 6.902547 0.671286 152 H 9.733356 1.951468 4.450557 153 H 11.329518 1.150340 4.623491 154 H 10.866481 1.903180 3.059241 155 H 12.784626 2.451921 9.483281 156 H 11.527883 1.186131 9.291027 157 H 11.699814 2.049728 10.855406 158 H 10.645167 8.659165 12.951704 159 H 10.737843 6.918649 13.374382 160 H 9.529365 7.486215 12.170234 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.581E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.168927 Norm of Displacement of Cartesian Coordinates: 0.157000 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 33 -18979.0467834 -0.0000972 0.000724 0.032117 Step 33 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.972209E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.723974E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.321167E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648776Ha -20.4663664Ha 1.52E-02 14.3m 1 Ef -18978.641418Ha -20.4590083Ha 1.19E-02 14.4m 2 Ef -18978.649638Ha -20.4672278Ha 2.43E-03 14.4m 3 Ef -18978.649002Ha -20.4665921Ha 1.17E-03 14.4m 4 Ef -18978.648917Ha -20.4665065Ha 8.22E-04 14.4m 5 Ef -18978.648880Ha -20.4664699Ha 5.55E-04 14.4m 6 Ef -18978.648880Ha -20.4664702Ha 9.05E-05 14.5m 7 Ef -18978.648901Ha -20.4664906Ha 3.85E-05 14.5m 8 Ef -18978.648905Ha -20.4664946Ha 1.79E-05 14.5m 9 Ef -18978.648906Ha -20.4664959Ha 1.08E-05 14.5m 10 Ef -18978.648907Ha -20.4664968Ha 6.33E-06 14.5m 11 Ef -18978.648908Ha -20.4664980Ha 2.18E-06 14.6m 12 Ef -18978.648909Ha -20.4664985Ha 9.44E-07 14.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16522Ha -4.496eV Energy of Lowest Unoccupied Molecular Orbital: -0.11403Ha -3.103eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.754336 18.458866 17.690219 0.000219 0.002241 -0.000012 df S 12.774542 18.170697 21.143965 -0.000528 -0.002144 -0.000676 df Au 16.909184 21.223440 8.831818 -0.001463 -0.001336 -0.000107 df S 15.105960 23.326201 5.181508 0.001382 0.001755 0.000119 df Au 18.016706 24.371231 13.320598 -0.000089 0.000277 -0.000174 df Au 22.298809 27.317347 14.750230 -0.000646 -0.002461 0.001604 df Au 13.059998 25.775556 11.784950 0.002312 -0.003108 -0.001358 df Au 14.550566 15.382096 13.188336 -0.000058 -0.000452 -0.000144 df Au 9.837139 17.657944 14.454725 0.002807 0.001134 0.001680 df Au 15.901199 10.398460 11.720467 0.001897 0.004076 -0.001819 df Au 23.243873 22.465505 13.427596 -0.000007 0.000436 -0.000053 df Au 26.025500 20.045684 17.134397 0.003522 0.000062 0.001619 df Au 21.561770 25.631515 9.622730 0.000972 0.002784 -0.001196 df Au 27.772162 20.583944 12.001179 -0.004226 -0.000299 -0.001632 df Au 13.580254 20.913457 13.254062 -0.000728 0.000192 -0.000035 df S 6.826349 14.549680 15.860283 -0.000428 -0.000289 0.000181 df S 31.603739 18.656345 10.469870 0.000669 0.000190 -0.000024 df Au 24.075059 16.912733 13.363797 0.000304 -0.000191 0.000121 df Au 19.977935 21.673240 17.812884 0.001974 -0.001335 0.000177 df S 21.131201 24.340129 21.347729 -0.001813 0.001341 -0.000164 df Au 21.967803 19.547191 8.887849 -0.000554 0.002004 -0.000267 df S 24.823355 20.205118 5.361582 0.001135 -0.001870 0.000445 df Au 24.427856 11.704428 14.663772 -0.001956 0.002014 0.001703 df S 20.530361 28.352743 6.100063 0.000325 -0.000007 0.000137 df S 21.143267 31.426597 16.294299 0.000192 0.000445 0.000030 df Au 19.774044 13.314491 13.305026 0.000322 -0.000661 0.000224 df S 28.547939 10.621124 16.226084 0.000203 0.000217 0.000177 df Au 23.424311 13.310077 9.554765 0.001605 -0.002036 -0.001817 df S 26.400308 12.920329 6.113828 -0.000307 -0.000237 0.000162 df S 28.504511 18.372979 20.571793 0.000220 0.000355 -0.000037 df Au 16.213823 12.051225 16.920949 -0.001757 -0.002939 0.001546 df S 13.485245 10.727010 20.328293 0.000019 -0.000500 -0.000078 df S 12.354259 8.077521 10.062707 -0.000270 -0.000376 -0.000193 df S 12.867997 30.058153 10.253633 -0.000417 0.000096 -0.000076 df Au 20.675798 16.423840 17.775964 -0.001892 -0.000758 -0.000111 df S 22.325632 14.001551 21.283834 0.001926 0.000397 -0.000355 df Au 17.988409 16.007108 8.791913 0.001958 -0.000486 0.000047 df S 17.203531 13.282931 5.185582 -0.001041 0.000236 -0.000187 df Au 14.216771 24.549335 16.965164 -0.001420 0.002373 0.001237 df Au 11.846476 17.831073 9.391771 -0.002516 -0.001189 -0.001365 df S 10.106668 15.559319 5.833969 -0.000470 0.000297 -0.000045 df S 14.316906 27.517542 20.428087 -0.000422 0.000170 -0.000027 df Au 10.172372 12.608464 18.041181 0.000200 0.000519 -0.000133 df Au 11.214165 11.830513 7.981147 0.000552 0.000108 0.000197 df Au 17.690106 29.475934 18.301876 -0.000029 -0.000248 0.000108 df Au 16.724611 29.220565 8.220953 -0.000147 -0.000022 0.000141 df Au 28.531747 14.515218 18.359485 -0.000357 -0.000488 -0.000426 df Au 28.997357 15.763858 8.332437 0.000167 0.000130 0.000079 df Au 19.475127 10.009360 7.154650 -0.000014 -0.000164 -0.000025 df S 21.907638 6.679549 8.837692 -0.000098 0.000095 0.000066 df Au 20.831250 7.039341 13.136607 -0.000105 -0.000409 -0.000308 df Au 21.061246 10.256549 19.242054 -0.001948 0.000063 0.000832 df S 19.883337 6.363921 17.427317 0.001284 -0.000305 -0.000383 df Au 26.409851 23.856809 7.342052 -0.001782 0.001857 -0.001617 df S 28.129977 27.530398 9.180289 0.001154 -0.000929 0.001013 df Au 28.222024 26.473623 13.491875 0.000395 0.000254 0.000195 df Au 25.076052 25.128889 19.448261 0.001043 -0.001792 0.000797 df S 29.116527 26.084262 17.827474 -0.000434 0.001117 -0.000777 df Au 11.084660 22.933239 7.043150 -0.000501 -0.002204 -0.000633 df S 6.947527 22.611832 8.662743 -0.000051 0.001452 0.000338 df Au 7.705147 23.225525 13.001148 -0.000381 0.000111 -0.000132 df Au 10.197605 21.183474 19.121462 0.001316 0.002108 0.001240 df S 7.435712 24.187795 17.335508 -0.001050 -0.001222 -0.000532 df Au 18.869316 18.883788 13.301768 -0.000561 0.000042 0.000786 df C 6.676535 15.878829 6.283621 -0.000240 -0.000040 -0.000127 df C 13.442860 5.978518 7.526073 -0.000355 0.000210 0.000259 df C 4.863285 15.923641 18.370481 0.000100 -0.000240 -0.000267 df C 13.169017 7.305670 19.816016 -0.000157 -0.000264 0.000141 df C 4.232388 23.177373 18.195499 0.000860 0.000065 -0.000228 df C 5.270553 25.482693 7.683430 0.000487 -0.000518 0.000338 df C 15.094032 20.863998 2.729837 -0.000258 0.000234 0.000224 df C 14.331129 19.976845 23.672020 -0.000086 -0.000250 -0.000271 df C 11.541872 29.515923 19.824367 0.000146 -0.000005 0.000127 df C 23.239722 32.308182 18.913399 -0.000338 0.000004 -0.000312 df C 22.535892 31.135922 6.633213 -0.000244 -0.000009 -0.000125 df C 10.589523 30.290624 7.646658 0.000445 0.000254 0.000142 df C 22.752974 21.456441 2.869924 0.000366 -0.000233 0.000260 df C 31.474867 27.610020 8.273309 -0.000507 -0.000401 0.000424 df C 29.818259 29.334052 18.815378 -0.000483 -0.000309 -0.000097 df C 21.874287 22.047311 23.850869 0.000149 0.000470 -0.000216 df C 31.640048 19.758785 20.015907 0.000077 -0.000023 0.000189 df C 28.215298 8.267591 18.752699 0.000317 0.000296 -0.000235 df C 27.849456 9.804147 6.622395 0.000309 -0.000313 0.000012 df C 32.963168 20.588182 7.926719 0.000036 -0.000435 0.000214 df C 19.422853 14.453376 2.783394 -0.000127 -0.000421 0.000439 df C 20.364259 3.730753 7.853156 0.000147 0.000366 0.000404 df C 22.259879 4.058706 18.456457 -0.000173 0.000651 -0.000310 df C 19.920663 14.435852 23.755333 0.000250 -0.000006 -0.000183 df H 5.741551 14.444143 5.114364 0.000052 -0.000043 0.000101 df H 6.140870 17.780674 5.657682 -0.000002 -0.000084 -0.000044 df H 6.157500 15.632626 8.273144 0.000062 0.000130 0.000027 df H 11.805598 5.441352 6.371613 0.000018 -0.000104 0.000011 df H 14.240014 4.287440 8.422731 0.000195 0.000087 -0.000007 df H 14.878746 6.900176 6.348751 0.000084 -0.000041 0.000005 df H 5.992634 17.090446 19.657631 0.000007 -0.000010 0.000040 df H 3.960554 14.375977 19.414717 -0.000067 0.000019 -0.000028 df H 3.405954 17.078846 17.453544 0.000090 0.000118 0.000041 df H 14.939739 6.422514 20.433581 0.000051 0.000059 -0.000147 df H 12.841961 6.868741 17.819032 0.000033 0.000004 -0.000015 df H 11.584682 6.630180 20.970905 0.000075 0.000005 0.000022 df H 4.065090 23.260855 20.261048 -0.000198 -0.000015 0.000007 df H 3.840744 21.263357 17.527329 -0.000070 0.000083 -0.000013 df H 2.901689 24.513231 17.331763 -0.000134 -0.000020 0.000029 df H 3.400366 25.455330 8.578194 -0.000069 0.000164 -0.000048 df H 5.059969 25.421541 5.620601 -0.000159 0.000039 -0.000052 df H 6.292294 27.187214 8.243252 0.000019 0.000094 -0.000096 df H 14.477872 19.042731 3.497574 0.000271 -0.000051 0.000045 df H 17.028090 20.716169 2.001326 -0.000020 0.000069 -0.000071 df H 13.819856 21.465829 1.209281 0.000027 -0.000014 -0.000036 df H 15.010095 21.807757 22.981640 -0.000131 0.000104 0.000074 df H 15.921128 18.833652 24.351815 0.000077 0.000019 0.000013 df H 12.963816 20.257690 25.206306 -0.000012 -0.000021 0.000012 df H 11.757837 31.266650 20.914413 -0.000027 0.000029 -0.000066 df H 9.874595 28.467961 20.470593 0.000030 -0.000019 0.000009 df H 11.347735 29.945200 17.808887 -0.000061 -0.000046 -0.000019 df H 22.291433 33.760111 20.050635 0.000051 0.000056 -0.000022 df H 24.965175 33.103862 18.081396 0.000068 -0.000105 0.000034 df H 23.703767 30.667903 20.092864 0.000015 -0.000044 0.000050 df H 22.520941 31.702130 8.624440 0.000037 -0.000038 -0.000006 df H 21.829448 32.679997 5.442715 0.000070 -0.000031 -0.000022 df H 24.468090 30.628603 6.078363 0.000033 -0.000027 0.000071 df H 8.724420 30.639398 8.485756 -0.000051 0.000025 0.000037 df H 10.556765 28.550366 6.521761 -0.000257 -0.000122 0.000183 df H 11.124239 31.900267 6.453426 0.000092 -0.000083 -0.000144 df H 21.633665 19.866853 2.151050 -0.000075 -0.000006 0.000039 df H 23.945009 22.216770 1.352507 0.000010 0.000069 0.000022 df H 21.502130 22.937479 3.598240 -0.000098 0.000029 -0.000063 df H 31.574220 27.803622 6.210510 0.000060 0.000204 -0.000045 df H 32.463639 25.898965 8.873379 0.000041 -0.000002 -0.000107 df H 32.328439 29.274566 9.170059 0.000116 0.000134 -0.000134 df H 28.332508 30.637059 18.218029 -0.000018 -0.000029 -0.000013 df H 31.621253 29.877396 17.945411 0.000005 0.000138 -0.000062 df H 30.003681 29.352192 20.881281 0.000389 0.000020 0.000041 df H 20.067676 21.355868 24.597931 -0.000060 -0.000106 -0.000033 df H 22.918393 23.025693 25.351664 -0.000067 -0.000022 0.000032 df H 22.998468 20.468756 23.119493 -0.000119 -0.000124 0.000006 df H 31.552919 21.750238 20.584216 -0.000086 0.000005 -0.000158 df H 32.171632 19.635859 18.018565 0.000002 -0.000027 -0.000040 df H 33.011702 18.736973 21.188992 0.000002 0.000089 0.000040 df H 27.980178 6.416396 17.847711 -0.000209 -0.000018 0.000044 df H 26.580150 8.679056 19.957612 -0.000076 -0.000051 -0.000008 df H 29.954661 8.271430 19.881338 -0.000021 -0.000039 -0.000001 df H 28.274399 9.493744 8.624602 -0.000130 0.000012 0.000019 df H 29.588471 9.722050 5.497044 -0.000022 0.000057 0.000013 df H 26.502259 8.370626 5.969514 0.000027 -0.000013 -0.000079 df H 34.185854 22.008735 8.815363 0.000027 -0.000033 -0.000006 df H 31.480801 21.514700 6.812555 -0.000002 0.000218 0.000071 df H 34.104817 19.358812 6.707718 -0.000146 0.000010 -0.000128 df H 21.295964 14.807669 3.592984 0.000020 0.000132 -0.000031 df H 18.625197 16.209561 2.022251 0.000029 0.000089 -0.000064 df H 19.558576 13.038196 1.273159 -0.000008 0.000052 -0.000118 df H 18.379984 3.693034 8.425597 -0.000098 0.000036 -0.000123 df H 21.389631 2.163194 8.742940 -0.000009 -0.000049 -0.000054 df H 20.511875 3.588259 5.789151 -0.000033 -0.000153 -0.000095 df H 24.168626 4.646831 17.928758 0.000047 -0.000028 0.000021 df H 21.803705 2.245897 17.557499 0.000029 -0.000112 0.000055 df H 22.118914 3.871735 20.517311 -0.000014 -0.000212 0.000010 df H 20.123882 16.366594 24.480189 -0.000065 0.000035 0.000007 df H 20.298614 13.076709 25.275713 0.000045 0.000014 0.000025 df H 18.011455 14.150183 23.005366 -0.000021 -0.000081 0.000056 df binding energy -20.8644602Ha -567.75109eV -13092.908kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5470875Ha Electrostatic = -1.5964698Ha Exchange-correlation = 7.3711366Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979617Ha ===================== Total DFT-D energy = -18979.0468703Ha Total Energy Binding E Time Iter Ef -18979.046870Ha -20.8644602Ha 14.7m 14 Df binding energy extrapolated to T=0K -20.8644602 Ha -567.75109 eV Evaluating last optimization step: Predicted energy change = -0.581E-04 Ha Actual energy change = -0.869E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.336836 9.768011 9.361261 2 S 6.759997 9.615519 11.188904 3 Au 8.947955 11.230961 4.673597 4 S 7.993730 12.343694 2.741936 5 Au 9.534030 12.896700 7.048957 6 Au 11.800022 14.455718 7.805486 7 Au 6.911053 13.639837 6.236327 8 Au 7.699828 8.139855 6.978967 9 Au 5.205590 9.344182 7.649111 10 Au 8.414552 5.502628 6.202204 11 Au 12.300128 11.888233 7.105578 12 Au 13.772101 10.607719 9.067132 13 Au 11.409997 13.563614 5.092129 14 Au 14.696395 10.892554 6.350750 15 Au 7.186361 11.066925 7.013748 16 S 3.612348 7.699359 8.392900 17 S 16.723979 9.872512 5.540417 18 Au 12.739973 8.949833 7.071817 19 Au 10.571868 11.468985 9.426172 20 S 11.182150 12.880241 11.296731 21 Au 11.624861 10.343928 4.703247 22 S 13.135954 10.692088 2.837227 23 Au 12.926665 6.193716 7.759734 24 S 10.864199 15.003625 3.228014 25 S 11.188535 16.630239 8.622572 26 Au 10.463973 7.045725 7.040716 27 S 15.106919 5.620457 8.586474 28 Au 12.395612 7.043389 5.056164 29 S 13.970441 6.837144 3.235299 30 S 15.083937 9.722562 10.886124 31 Au 8.579986 6.377234 8.954180 32 S 7.136084 5.676489 10.757270 33 S 6.537592 4.274440 5.324955 34 S 6.809451 15.906090 5.425989 35 Au 10.941161 8.691122 9.406635 36 S 11.814216 7.409302 11.262920 37 Au 9.519056 8.470597 4.652480 38 S 9.103716 7.029024 2.744092 39 Au 7.523191 12.990949 8.977578 40 Au 6.268885 9.435798 4.969911 41 S 5.348218 8.233637 3.087204 42 S 7.576180 14.561656 10.810078 43 Au 5.382987 6.672112 9.546982 44 Au 5.934281 6.260438 4.223441 45 Au 9.361201 15.597993 9.684936 46 Au 8.850283 15.462857 4.350341 47 Au 15.098350 7.681123 9.715421 48 Au 15.344740 8.341874 4.409336 49 Au 10.305794 5.296725 3.786078 50 S 11.593023 3.534665 4.676705 51 Au 11.023423 3.725059 6.951593 52 Au 11.145131 5.427532 10.182456 53 S 10.521809 3.367642 9.222139 54 Au 13.975491 12.624480 3.885246 55 S 14.885743 14.568459 4.858000 56 Au 14.934452 14.009238 7.139593 57 Au 13.269675 13.297635 10.291577 58 S 15.407802 13.803197 9.433893 59 Au 5.865750 12.135748 3.727074 60 S 3.676473 11.965666 4.584126 61 Au 4.077388 12.290419 6.879911 62 Au 5.396340 11.209812 10.118642 63 S 3.934809 12.799630 9.173556 64 Au 9.985212 9.992870 7.038993 65 C 3.533070 8.402714 3.325149 66 C 7.113655 3.163696 3.982626 67 C 2.573539 8.426428 9.721240 68 C 6.968743 3.865994 10.486184 69 C 2.239683 12.264938 9.628644 70 C 2.789057 13.484860 4.065896 71 C 7.987418 11.040752 1.444567 72 C 7.583707 10.571291 12.526693 73 C 6.107696 15.619154 10.490603 74 C 12.297931 17.096753 10.008540 75 C 11.925481 16.476421 3.510145 76 C 5.603734 16.029108 4.046437 77 C 12.040355 11.354260 1.518698 78 C 16.655782 14.610593 4.378046 79 C 15.779143 15.522912 9.956669 80 C 11.575374 11.666934 12.621337 81 C 16.743192 10.455899 10.591962 82 C 14.930893 4.375021 9.923501 83 C 14.737298 5.188131 3.504420 84 C 17.443357 10.894797 4.194639 85 C 10.278131 7.648397 1.472909 86 C 10.776302 1.974229 4.155711 87 C 11.779421 2.147775 9.766736 88 C 10.541561 7.639124 12.570781 89 H 3.038298 7.643511 2.706405 90 H 3.249608 9.409127 2.993916 91 H 3.258409 8.272429 4.377959 92 H 6.247254 2.879439 3.371712 93 H 7.535491 2.268815 4.457117 94 H 7.873493 3.651416 3.359614 95 H 3.171166 9.043874 10.402370 96 H 2.095835 7.607439 10.273826 97 H 1.802353 9.037736 9.236018 98 H 7.905770 3.398648 10.812986 99 H 6.795673 3.634781 9.429426 100 H 6.130350 3.508540 11.097325 101 H 2.151153 12.309114 10.721685 102 H 2.032434 11.252084 9.275063 103 H 1.535508 12.971843 9.171574 104 H 1.799396 13.470381 4.539385 105 H 2.677620 13.452500 2.974294 106 H 3.329738 14.386854 4.362141 107 H 7.661360 10.076979 1.850836 108 H 9.010877 10.962525 1.059056 109 H 7.313153 11.359227 0.639924 110 H 7.943000 11.540168 12.161360 111 H 8.425098 9.966339 12.886425 112 H 6.860156 10.719908 13.338603 113 H 6.221979 16.545599 11.067431 114 H 5.225411 15.064596 10.832571 115 H 6.004963 15.846317 9.424057 116 H 11.796118 17.865082 10.610339 117 H 13.211002 17.517809 9.568263 118 H 12.543493 16.228756 10.632686 119 H 11.917569 16.776045 4.563857 120 H 11.551646 17.293510 2.880161 121 H 12.947955 16.207959 3.216531 122 H 4.616764 16.213671 4.490469 123 H 5.586399 15.108203 3.451167 124 H 5.886694 16.880894 3.415006 125 H 11.448043 10.513086 1.138287 126 H 12.671153 11.756609 0.715716 127 H 11.378437 12.137991 1.904107 128 H 16.708358 14.713043 3.286460 129 H 17.179018 13.705142 4.695590 130 H 17.107473 15.491433 4.852586 131 H 14.992918 16.212433 9.640566 132 H 16.733247 15.810437 9.496303 133 H 15.877264 15.532511 11.049898 134 H 10.619357 11.301039 13.016665 135 H 12.127891 12.184672 13.415523 136 H 12.170265 10.831599 12.234309 137 H 16.697085 11.509730 10.892698 138 H 17.024495 10.390849 9.535014 139 H 17.469040 9.915179 11.212732 140 H 14.806473 3.395411 9.444602 141 H 14.065610 4.592758 10.561113 142 H 15.851324 4.377052 10.520751 143 H 14.962168 5.023873 4.563943 144 H 15.657544 5.144687 2.908910 145 H 14.024392 4.429544 3.158931 146 H 18.090375 11.646521 4.664889 147 H 16.658922 11.385089 3.605049 148 H 18.047492 10.244242 3.549571 149 H 11.269339 7.835881 1.901325 150 H 9.856030 8.577730 1.070129 151 H 10.349953 6.899516 0.673727 152 H 9.726269 1.954269 4.458634 153 H 11.318905 1.144713 4.626565 154 H 10.854417 1.898825 3.063487 155 H 12.789486 2.458997 9.487490 156 H 11.538024 1.188478 9.291028 157 H 11.704825 2.048834 10.857293 158 H 10.649100 8.660828 12.954358 159 H 10.741564 6.919896 13.375331 160 H 9.531252 7.487955 12.173915 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.532E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.163927 Norm of Displacement of Cartesian Coordinates: 0.150053 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 34 -18979.0468703 -0.0000869 0.000650 0.030830 Step 34 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.868518E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.649831E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.308302E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648810Ha -20.4663995Ha 1.52E-02 14.7m 1 Ef -18978.641470Ha -20.4590602Ha 1.19E-02 14.8m 2 Ef -18978.649679Ha -20.4672694Ha 2.44E-03 14.8m 3 Ef -18978.649043Ha -20.4666325Ha 1.17E-03 14.8m 4 Ef -18978.648957Ha -20.4665470Ha 8.32E-04 14.8m 5 Ef -18978.648919Ha -20.4665092Ha 5.57E-04 14.8m 6 Ef -18978.648920Ha -20.4665096Ha 9.06E-05 14.9m 7 Ef -18978.648940Ha -20.4665299Ha 3.84E-05 14.9m 8 Ef -18978.648944Ha -20.4665339Ha 1.77E-05 14.9m 9 Ef -18978.648945Ha -20.4665351Ha 1.08E-05 14.9m 10 Ef -18978.648946Ha -20.4665363Ha 5.72E-06 14.9m 11 Ef -18978.648947Ha -20.4665374Ha 2.08E-06 15.0m 12 Ef -18978.648948Ha -20.4665379Ha 9.09E-07 15.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16528Ha -4.497eV Energy of Lowest Unoccupied Molecular Orbital: -0.11410Ha -3.105eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.753669 18.455383 17.690469 -0.000023 0.002201 0.000000 df S 12.775988 18.168846 21.144521 -0.000478 -0.002149 -0.000646 df Au 16.909844 21.223727 8.831533 -0.001542 -0.001181 -0.000171 df S 15.106657 23.324933 5.182486 0.001310 0.001701 0.000266 df Au 18.014681 24.369420 13.323023 -0.000141 0.000279 -0.000121 df Au 22.295664 27.317452 14.747624 -0.000659 -0.002512 0.001476 df Au 13.059060 25.774835 11.788959 0.002399 -0.003075 -0.001256 df Au 14.552383 15.382307 13.189559 -0.000164 -0.000312 -0.000126 df Au 9.839692 17.655977 14.447725 0.002981 0.001094 0.001522 df Au 15.904802 10.397663 11.725322 0.001849 0.004110 -0.001693 df Au 23.244949 22.464146 13.431550 0.000010 0.000333 -0.000024 df Au 26.027132 20.044024 17.138053 0.003394 0.000069 0.001557 df Au 21.561851 25.631682 9.625027 0.001027 0.002766 -0.001102 df Au 27.773936 20.584485 12.004257 -0.004066 -0.000389 -0.001628 df Au 13.581255 20.912602 13.254708 -0.000807 0.000093 -0.000048 df S 6.835931 14.544804 15.856426 -0.000198 -0.000217 0.000104 df S 31.591301 18.649128 10.459336 0.000353 0.000171 0.000121 df Au 24.076525 16.913117 13.366374 0.000340 -0.000226 0.000167 df Au 19.975744 21.674650 17.813537 0.002086 -0.001098 0.000228 df S 21.129078 24.339000 21.346928 -0.001734 0.001194 -0.000246 df Au 21.969852 19.548565 8.890418 -0.000388 0.002026 -0.000246 df S 24.817277 20.207548 5.359728 0.001008 -0.001862 0.000443 df Au 24.432810 11.707545 14.663427 -0.001689 0.002072 0.001731 df S 20.533862 28.354472 6.099085 0.000399 0.000051 -0.000068 df S 21.135669 31.424022 16.296411 0.000117 0.000390 -0.000130 df Au 19.776337 13.312957 13.306390 0.000190 -0.000778 0.000116 df S 28.549392 10.626746 16.226410 -0.000071 0.000414 -0.000081 df Au 23.428672 13.313254 9.554600 0.001596 -0.001976 -0.001753 df S 26.392785 12.908597 6.102029 -0.000311 -0.000568 -0.000042 df S 28.506587 18.376035 20.580214 0.000290 0.000458 0.000192 df Au 16.214395 12.049019 16.923946 -0.001729 -0.002966 0.001520 df S 13.488789 10.725310 20.336805 0.000018 -0.000596 0.000068 df S 12.358601 8.084956 10.061676 -0.000106 -0.000180 -0.000059 df S 12.870885 30.054990 10.254537 -0.000292 -0.000109 -0.000005 df Au 20.679729 16.424473 17.777559 -0.001670 -0.000949 0.000044 df S 22.325082 14.007028 21.287084 0.001740 0.000407 -0.000487 df Au 17.990654 16.005979 8.794071 0.001919 -0.000627 0.000055 df S 17.209973 13.283052 5.187852 -0.001199 0.000293 -0.000058 df Au 14.212905 24.551071 16.967449 -0.001431 0.002441 0.001321 df Au 11.850360 17.829595 9.389169 -0.002487 -0.001181 -0.001216 df S 10.111069 15.563214 5.824561 -0.000612 0.000377 -0.000296 df S 14.308139 27.517017 20.431670 -0.000397 -0.000003 0.000005 df Au 10.178494 12.604882 18.041953 0.000086 0.000563 -0.000215 df Au 11.218935 11.835089 7.976218 0.000563 -0.000059 0.000253 df Au 17.683676 29.474410 18.306966 -0.000044 -0.000190 0.000143 df Au 16.728675 29.221279 8.224999 -0.000352 0.000083 0.000268 df Au 28.533746 14.519596 18.361997 -0.000338 -0.000604 -0.000550 df Au 28.988352 15.755291 8.322515 0.000330 0.000306 0.000213 df Au 19.482747 10.009803 7.159858 -0.000060 0.000033 0.000034 df S 21.909563 6.669819 8.840204 0.000222 -0.000204 -0.000061 df Au 20.835287 7.046342 13.142207 -0.000100 -0.000156 -0.000190 df Au 21.065133 10.261592 19.244374 -0.001856 0.000163 0.000724 df S 19.888469 6.366016 17.435009 0.001077 -0.000300 -0.000200 df Au 26.406855 23.856273 7.345214 -0.001881 0.001698 -0.001520 df S 28.137372 27.530730 9.177566 0.001199 -0.000664 0.000914 df Au 28.222089 26.473193 13.491548 0.000212 0.000163 0.000079 df Au 25.070775 25.128457 19.440581 0.000800 -0.001808 0.000653 df S 29.117350 26.087842 17.831349 -0.000111 0.001080 -0.000448 df Au 11.086503 22.936846 7.046831 -0.000340 -0.002107 -0.000515 df S 6.944159 22.617807 8.656456 -0.000114 0.001231 0.000142 df Au 7.699828 23.227049 12.997795 -0.000318 0.000095 -0.000206 df Au 10.198607 21.178055 19.114107 0.001347 0.002078 0.001040 df S 7.430537 24.182712 17.336340 -0.000971 -0.001070 -0.000313 df Au 18.870510 18.882948 13.302445 -0.000569 0.000028 0.000731 df C 6.681282 15.880799 6.274989 -0.000138 -0.000127 -0.000106 df C 13.440577 5.983494 7.522945 -0.000494 0.000080 0.000083 df C 4.866613 15.914345 18.365528 -0.000054 -0.000452 -0.000011 df C 13.171821 7.303365 19.829551 -0.000277 -0.000282 0.000229 df C 4.227927 23.165012 18.197832 0.000445 0.000008 -0.000197 df C 5.274763 25.495376 7.678431 0.000182 -0.000321 0.000400 df C 15.090621 20.863858 2.728212 -0.000225 0.000056 -0.000067 df C 14.332267 19.977613 23.671953 0.000321 -0.000202 -0.000214 df C 11.536646 29.521346 19.825595 0.000223 0.000390 0.000177 df C 23.233209 32.307466 18.915464 -0.000414 0.000156 -0.000034 df C 22.540397 31.136853 6.633531 -0.000262 0.000097 -0.000284 df C 10.599724 30.291500 7.640272 0.000554 0.000543 -0.000123 df C 22.747177 21.461990 2.868715 0.000234 -0.000224 0.000104 df C 31.483821 27.596489 8.271077 -0.000197 -0.000350 0.000388 df C 29.807297 29.341065 18.818228 -0.000447 -0.000104 -0.000127 df C 21.877011 22.049521 23.852206 0.000058 0.000319 -0.000076 df C 31.642547 19.761863 20.025670 0.000199 -0.000166 0.000223 df C 28.221065 8.271522 18.754522 0.000247 -0.000049 -0.000038 df C 27.840133 9.793085 6.612974 0.000222 -0.000248 -0.000057 df C 32.951710 20.577160 7.912264 0.000056 -0.000467 -0.000121 df C 19.427756 14.456481 2.782884 0.000182 -0.000313 0.000056 df C 20.348071 3.727523 7.861037 -0.000063 0.000134 0.000194 df C 22.271970 4.063975 18.460391 0.000056 0.000403 -0.000240 df C 19.919789 14.442657 23.758377 0.000184 0.000239 -0.000077 df H 5.746394 14.446451 5.105134 0.000040 -0.000088 0.000136 df H 6.145045 17.783427 5.651101 0.000019 -0.000000 -0.000044 df H 6.161817 15.632377 8.264109 0.000022 0.000111 -0.000003 df H 11.801428 5.455631 6.367207 0.000031 -0.000047 0.000033 df H 14.230450 4.288233 8.418229 0.000269 0.000108 0.000001 df H 14.881640 6.900719 6.348485 0.000144 -0.000074 0.000047 df H 5.992246 17.086153 19.651383 -0.000012 0.000095 -0.000039 df H 3.967425 14.364566 19.409178 -0.000035 0.000026 -0.000083 df H 3.407860 17.066746 17.446979 0.000112 0.000226 0.000041 df H 14.941016 6.420004 20.451515 0.000072 0.000027 -0.000176 df H 12.849570 6.863425 17.832428 0.000098 0.000004 -0.000024 df H 11.584775 6.630748 20.982167 0.000080 0.000046 0.000003 df H 4.068102 23.233281 20.264479 -0.000161 0.000009 0.000021 df H 3.837328 21.255727 17.515538 0.000017 0.000044 -0.000044 df H 2.896303 24.508325 17.347974 -0.000047 0.000022 0.000095 df H 3.403472 25.471315 8.570158 -0.000002 0.000136 -0.000073 df H 5.069058 25.437640 5.614949 -0.000093 0.000077 -0.000077 df H 6.301889 27.195616 8.241205 0.000094 0.000079 -0.000173 df H 14.464400 19.045303 3.494087 0.000224 0.000004 0.000083 df H 17.025975 20.708093 2.005307 -0.000026 0.000044 -0.000035 df H 13.823172 21.473688 1.205574 0.000073 0.000058 0.000013 df H 15.001838 21.811844 22.981914 -0.000307 0.000121 0.000074 df H 15.925205 18.837268 24.348541 -0.000062 -0.000027 0.000023 df H 12.965528 20.251754 25.208128 -0.000033 -0.000047 0.000025 df H 11.757826 31.272643 20.913171 0.000014 -0.000053 -0.000054 df H 9.867046 28.477338 20.472992 -0.000043 -0.000079 -0.000069 df H 11.341501 29.945832 17.809234 -0.000169 -0.000156 -0.000028 df H 22.280723 33.751732 20.058557 0.000055 0.000038 -0.000077 df H 24.953824 33.112520 18.082184 0.000124 -0.000177 0.000025 df H 23.708456 30.665183 20.087613 0.000112 -0.000060 -0.000024 df H 22.524752 31.701399 8.625328 0.000064 -0.000084 0.000035 df H 21.834185 32.681339 5.443687 0.000032 -0.000073 0.000000 df H 24.473132 30.629103 6.080703 0.000074 -0.000040 0.000147 df H 8.732521 30.645190 8.473263 -0.000143 -0.000082 0.000027 df H 10.564149 28.548831 6.519104 -0.000351 -0.000171 0.000255 df H 11.143377 31.897349 6.446866 0.000114 -0.000172 -0.000059 df H 21.621206 19.875247 2.154395 -0.000043 0.000009 0.000032 df H 23.940454 22.214569 1.348486 0.000015 0.000071 0.000040 df H 21.504133 22.949537 3.596714 -0.000020 0.000007 -0.000045 df H 31.583940 27.772792 6.206786 0.000031 0.000157 -0.000074 df H 32.466447 25.886836 8.884890 -0.000044 -0.000035 -0.000132 df H 32.339142 29.266228 9.156266 0.000037 0.000181 -0.000145 df H 28.323617 30.639641 18.207368 -0.000034 -0.000124 0.000035 df H 31.616657 29.884574 17.962031 0.000031 0.000080 -0.000023 df H 29.973887 29.363769 20.885590 0.000341 0.000034 0.000039 df H 20.072120 21.362610 24.606994 -0.000026 -0.000052 -0.000026 df H 22.927177 23.030686 25.346907 -0.000092 0.000011 -0.000004 df H 22.998048 20.469489 23.119342 -0.000082 -0.000072 -0.000048 df H 31.554739 21.754321 20.591103 -0.000086 0.000084 -0.000219 df H 32.175341 19.637985 18.028807 -0.000022 0.000037 -0.000019 df H 33.012767 18.740905 21.200870 -0.000061 0.000082 0.000045 df H 27.995631 6.419698 17.848664 -0.000166 0.000048 0.000012 df H 26.582738 8.678802 19.956365 -0.000047 0.000013 0.000004 df H 29.958651 8.283837 19.885750 -0.000026 0.000003 0.000007 df H 28.269590 9.485444 8.614696 -0.000098 0.000020 0.000022 df H 29.576895 9.707411 5.484404 -0.000014 0.000057 0.000037 df H 26.490098 8.360089 5.965242 0.000021 0.000046 -0.000063 df H 34.176164 21.997705 8.798731 0.000050 -0.000001 -0.000005 df H 31.469085 21.504150 6.799052 -0.000016 0.000257 0.000164 df H 34.092410 19.344483 6.696133 -0.000106 0.000021 -0.000021 df H 21.299128 14.816721 3.593648 -0.000024 0.000170 0.000036 df H 18.623955 16.209147 2.020497 0.000003 0.000069 -0.000029 df H 19.565398 13.038714 1.275687 -0.000104 0.000058 -0.000055 df H 18.365960 3.700076 8.440533 -0.000027 0.000066 -0.000083 df H 21.368970 2.155532 8.748309 0.000004 -0.000040 -0.000034 df H 20.489275 3.585158 5.796757 0.000002 -0.000099 -0.000064 df H 24.178025 4.660651 17.934159 -0.000044 0.000017 0.000043 df H 21.821456 2.252125 17.556989 0.000028 -0.000085 0.000037 df H 22.130725 3.873314 20.520800 -0.000026 -0.000180 -0.000006 df H 20.125728 16.372560 24.483932 0.000010 -0.000033 -0.000007 df H 20.296643 13.081948 25.277666 0.000035 -0.000014 0.000009 df H 18.010871 14.157158 23.007598 -0.000006 -0.000171 0.000035 df binding energy -20.8645395Ha -567.75325eV -13092.958kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5336238Ha Electrostatic = -1.6085156Ha Exchange-correlation = 7.3696792Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980016Ha ===================== Total DFT-D energy = -18979.0469495Ha Total Energy Binding E Time Iter Ef -18979.046950Ha -20.8645395Ha 15.1m 14 Df binding energy extrapolated to T=0K -20.8645395 Ha -567.75325 eV Evaluating last optimization step: Predicted energy change = -0.532E-04 Ha Actual energy change = -0.793E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.336483 9.766168 9.361393 2 S 6.760762 9.614539 11.189198 3 Au 8.948304 11.231113 4.673446 4 S 7.994099 12.343023 2.742454 5 Au 9.532959 12.895742 7.050240 6 Au 11.798357 14.455773 7.804107 7 Au 6.910557 13.639455 6.238449 8 Au 7.700789 8.139967 6.979614 9 Au 5.206941 9.343141 7.645407 10 Au 8.416459 5.502206 6.204773 11 Au 12.300697 11.887514 7.107670 12 Au 13.772965 10.606841 9.069067 13 Au 11.410040 13.563702 5.093345 14 Au 14.697334 10.892840 6.352379 15 Au 7.186891 11.066472 7.014089 16 S 3.617419 7.696779 8.390859 17 S 16.717397 9.868694 5.534842 18 Au 12.740749 8.950036 7.073180 19 Au 10.570709 11.469731 9.426518 20 S 11.181027 12.879644 11.296308 21 Au 11.625945 10.344655 4.704607 22 S 13.132738 10.693374 2.836246 23 Au 12.929286 6.195366 7.759551 24 S 10.866052 15.004541 3.227497 25 S 11.184514 16.628876 8.623690 26 Au 10.465187 7.044913 7.041438 27 S 15.107688 5.623432 8.586646 28 Au 12.397919 7.045070 5.056077 29 S 13.966460 6.830935 3.229055 30 S 15.085036 9.724179 10.890580 31 Au 8.580288 6.376066 8.955767 32 S 7.137960 5.675590 10.761774 33 S 6.539890 4.278374 5.324409 34 S 6.810979 15.904416 5.426467 35 Au 10.943241 8.691457 9.407479 36 S 11.813924 7.412200 11.264640 37 Au 9.520244 8.470000 4.653622 38 S 9.107125 7.029089 2.745293 39 Au 7.521145 12.991867 8.978787 40 Au 6.270941 9.435015 4.968534 41 S 5.350547 8.235698 3.082225 42 S 7.571541 14.561378 10.811974 43 Au 5.386227 6.670217 9.547390 44 Au 5.936805 6.262859 4.220833 45 Au 9.357798 15.597186 9.687629 46 Au 8.852434 15.463235 4.352482 47 Au 15.099408 7.683439 9.716750 48 Au 15.339975 8.337341 4.404086 49 Au 10.309825 5.296959 3.788834 50 S 11.594041 3.529516 4.678035 51 Au 11.025559 3.728764 6.954556 52 Au 11.147188 5.430201 10.183684 53 S 10.524524 3.368751 9.226210 54 Au 13.973906 12.624196 3.886920 55 S 14.889656 14.568635 4.856559 56 Au 14.934486 14.009011 7.139420 57 Au 13.266883 13.297407 10.287512 58 S 15.408238 13.805091 9.435944 59 Au 5.866725 12.137656 3.729023 60 S 3.674691 11.968828 4.580799 61 Au 4.074574 12.291225 6.878137 62 Au 5.396871 11.206944 10.114750 63 S 3.932071 12.796940 9.173996 64 Au 9.985844 9.992426 7.039351 65 C 3.535582 8.403757 3.320581 66 C 7.112447 3.166329 3.980971 67 C 2.575301 8.421509 9.718619 68 C 6.970227 3.864774 10.493346 69 C 2.237323 12.258396 9.629878 70 C 2.791284 13.491572 4.063251 71 C 7.985613 11.040678 1.443708 72 C 7.584309 10.571697 12.526658 73 C 6.104930 15.622023 10.491253 74 C 12.294485 17.096375 10.009632 75 C 11.927864 16.476913 3.510314 76 C 5.609133 16.029571 4.043058 77 C 12.037288 11.357196 1.518059 78 C 16.660521 14.603433 4.376866 79 C 15.773342 15.526623 9.958177 80 C 11.576816 11.668104 12.622044 81 C 16.744515 10.457527 10.597128 82 C 14.933944 4.377101 9.924465 83 C 14.732364 5.182278 3.499435 84 C 17.437294 10.888964 4.186990 85 C 10.280726 7.650041 1.472639 86 C 10.767735 1.972520 4.159882 87 C 11.785819 2.150563 9.768818 88 C 10.541099 7.642725 12.572392 89 H 3.040861 7.644733 2.701521 90 H 3.251818 9.410584 2.990434 91 H 3.260693 8.272298 4.373178 92 H 6.245047 2.886995 3.369381 93 H 7.530430 2.269235 4.454735 94 H 7.875025 3.651703 3.359474 95 H 3.170960 9.041603 10.399064 96 H 2.099471 7.601401 10.270895 97 H 1.803362 9.031333 9.232544 98 H 7.906445 3.397320 10.822476 99 H 6.799700 3.631968 9.436514 100 H 6.130399 3.508841 11.103285 101 H 2.152747 12.294523 10.723501 102 H 2.030626 11.248047 9.268824 103 H 1.532657 12.969247 9.180153 104 H 1.801040 13.478839 4.535132 105 H 2.682430 13.461020 2.971303 106 H 3.334816 14.391300 4.361058 107 H 7.654231 10.078340 1.848991 108 H 9.009758 10.958251 1.061163 109 H 7.314907 11.363386 0.637963 110 H 7.938631 11.542331 12.161505 111 H 8.427256 9.968253 12.884693 112 H 6.861062 10.716767 13.339567 113 H 6.221974 16.548770 11.066773 114 H 5.221416 15.069558 10.833841 115 H 6.001664 15.846652 9.424241 116 H 11.790451 17.860647 10.614531 117 H 13.204995 17.522391 9.568680 118 H 12.545975 16.227316 10.629907 119 H 11.919586 16.775658 4.564327 120 H 11.554153 17.294220 2.880675 121 H 12.950624 16.208223 3.217770 122 H 4.621051 16.216736 4.483858 123 H 5.590307 15.107391 3.449761 124 H 5.896821 16.879350 3.411535 125 H 11.441449 10.517528 1.140057 126 H 12.668743 11.755444 0.713588 127 H 11.379497 12.144372 1.903299 128 H 16.713501 14.696728 3.284490 129 H 17.180504 13.698724 4.701682 130 H 17.113137 15.487021 4.845287 131 H 14.988212 16.213800 9.634924 132 H 16.730814 15.814236 9.505098 133 H 15.861498 15.538637 11.052178 134 H 10.621708 11.304606 13.021460 135 H 12.132540 12.187314 13.413006 136 H 12.170043 10.831987 12.234229 137 H 16.698049 11.511891 10.896342 138 H 17.026457 10.391974 9.540434 139 H 17.469604 9.917260 11.219017 140 H 14.814650 3.397158 9.445106 141 H 14.066979 4.592624 10.560453 142 H 15.853435 4.383618 10.523086 143 H 14.959623 5.019481 4.558701 144 H 15.651419 5.136940 2.902222 145 H 14.017956 4.423968 3.156670 146 H 18.085247 11.640684 4.656088 147 H 16.652723 11.379506 3.597903 148 H 18.040927 10.236659 3.543441 149 H 11.271013 7.840671 1.901677 150 H 9.855372 8.577511 1.069201 151 H 10.353563 6.899790 0.675064 152 H 9.718848 1.957996 4.466538 153 H 11.307972 1.140658 4.629406 154 H 10.842457 1.897184 3.067512 155 H 12.794460 2.466310 9.490348 156 H 11.547417 1.191773 9.290759 157 H 11.711076 2.049669 10.859140 158 H 10.650076 8.663986 12.956339 159 H 10.740521 6.922669 13.376365 160 H 9.530942 7.491646 12.175096 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.527E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.176181 Norm of Displacement of Cartesian Coordinates: 0.160605 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 35 -18979.0469495 -0.0000793 0.000501 0.033652 Step 35 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.792730E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.501013E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.336516E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648706Ha -20.4662962Ha 1.52E-02 15.2m 1 Ef -18978.641451Ha -20.4590411Ha 1.19E-02 15.2m 2 Ef -18978.649658Ha -20.4672481Ha 2.45E-03 15.2m 3 Ef -18978.649011Ha -20.4666014Ha 1.19E-03 15.2m 4 Ef -18978.648925Ha -20.4665147Ha 8.40E-04 15.2m 5 Ef -18978.648885Ha -20.4664749Ha 5.53E-04 15.3m 6 Ef -18978.648886Ha -20.4664759Ha 9.06E-05 15.3m 7 Ef -18978.648906Ha -20.4664961Ha 3.84E-05 15.3m 8 Ef -18978.648910Ha -20.4665000Ha 1.75E-05 15.3m 9 Ef -18978.648911Ha -20.4665012Ha 1.08E-05 15.3m 10 Ef -18978.648913Ha -20.4665029Ha 3.82E-06 15.4m 11 Ef -18978.648914Ha -20.4665038Ha 1.68E-06 15.4m 12 Ef -18978.648914Ha -20.4665042Ha 8.86E-07 15.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16533Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11418Ha -3.107eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.752928 18.452180 17.691756 -0.000205 0.002170 0.000060 df S 12.775491 18.168419 21.145357 -0.000550 -0.002113 -0.000667 df Au 16.910732 21.222622 8.829839 -0.001609 -0.001090 -0.000251 df S 15.106249 23.322172 5.182543 0.001098 0.001695 0.000488 df Au 18.012988 24.367195 13.324521 -0.000180 0.000284 -0.000056 df Au 22.292789 27.317252 14.743570 -0.000674 -0.002571 0.001337 df Au 13.058194 25.774717 11.791645 0.002453 -0.003042 -0.001151 df Au 14.554310 15.383271 13.190273 -0.000251 -0.000174 -0.000113 df Au 9.841090 17.655730 14.439249 0.003100 0.001071 0.001356 df Au 15.909687 10.397003 11.730334 0.001823 0.004144 -0.001530 df Au 23.245839 22.462370 13.435017 0.000063 0.000229 0.000010 df Au 26.028783 20.043332 17.140692 0.003252 0.000120 0.001428 df Au 21.563108 25.631814 9.627121 0.001120 0.002765 -0.000966 df Au 27.775921 20.585694 12.007899 -0.003901 -0.000471 -0.001613 df Au 13.582979 20.912179 13.254417 -0.000873 0.000015 -0.000069 df S 6.846541 14.541195 15.854279 0.000080 -0.000180 0.000046 df S 31.577319 18.642054 10.448208 -0.000044 0.000066 0.000266 df Au 24.077589 16.913704 13.368741 0.000356 -0.000231 0.000182 df Au 19.973019 21.675937 17.814456 0.002186 -0.000886 0.000295 df S 21.127224 24.338801 21.345455 -0.001551 0.001170 -0.000456 df Au 21.971532 19.549004 8.892440 -0.000281 0.002031 -0.000257 df S 24.811948 20.209040 5.358506 0.001016 -0.001832 0.000562 df Au 24.438409 11.709761 14.663118 -0.001499 0.002119 0.001686 df S 20.539186 28.356895 6.098280 0.000333 0.000074 -0.000261 df S 21.128340 31.420452 16.297552 -0.000082 0.000235 -0.000255 df Au 19.779643 13.312111 13.307788 0.000081 -0.000902 0.000012 df S 28.551635 10.631442 16.229291 -0.000262 0.000578 -0.000303 df Au 23.434509 13.315055 9.555508 0.001611 -0.001949 -0.001655 df S 26.387705 12.895451 6.092385 -0.000163 -0.000794 -0.000147 df S 28.508950 18.378798 20.586951 0.000391 0.000412 0.000331 df Au 16.215745 12.046785 16.925990 -0.001719 -0.003034 0.001502 df S 13.492732 10.723623 20.343436 -0.000075 -0.000685 0.000157 df S 12.364207 8.092696 10.059833 -0.000005 0.000104 0.000049 df S 12.875223 30.051533 10.252148 -0.000098 -0.000292 0.000098 df Au 20.682895 16.425445 17.780225 -0.001487 -0.001120 0.000239 df S 22.322851 14.012499 21.291869 0.001619 0.000351 -0.000679 df Au 17.993272 16.004903 8.795120 0.001900 -0.000715 0.000008 df S 17.217387 13.284266 5.188819 -0.001272 0.000295 0.000122 df Au 14.207981 24.553926 16.967399 -0.001469 0.002513 0.001358 df Au 11.853626 17.829336 9.386086 -0.002511 -0.001133 -0.001105 df S 10.115867 15.565672 5.816500 -0.000709 0.000323 -0.000452 df S 14.298534 27.519063 20.431340 -0.000308 -0.000078 -0.000024 df Au 10.186435 12.600333 18.040431 0.000028 0.000550 -0.000292 df Au 11.223899 11.839921 7.972318 0.000555 -0.000162 0.000277 df Au 17.675982 29.473912 18.307675 -0.000035 -0.000125 0.000119 df Au 16.734485 29.221843 8.226506 -0.000451 0.000175 0.000343 df Au 28.536043 14.523311 18.367128 -0.000301 -0.000557 -0.000553 df Au 28.979337 15.745590 8.313030 0.000391 0.000389 0.000289 df Au 19.490062 10.011674 7.163740 -0.000088 0.000212 0.000083 df S 21.908553 6.662727 8.844289 0.000442 -0.000405 -0.000121 df Au 20.838526 7.057026 13.149090 -0.000089 0.000135 -0.000047 df Au 21.069466 10.266963 19.248097 -0.001803 0.000278 0.000640 df S 19.895076 6.369393 17.443158 0.000888 -0.000175 -0.000107 df Au 26.404287 23.854423 7.347427 -0.002025 0.001542 -0.001417 df S 28.143919 27.529547 9.172342 0.001157 -0.000523 0.000817 df Au 28.218409 26.471070 13.488392 0.000016 0.000007 -0.000090 df Au 25.063464 25.129492 19.431174 0.000539 -0.001832 0.000513 df S 29.114317 26.091596 17.832337 0.000054 0.001007 -0.000116 df Au 11.089562 22.940195 7.051190 -0.000102 -0.002058 -0.000388 df S 6.943521 22.623749 8.651852 -0.000062 0.001001 0.000052 df Au 7.701183 23.226894 12.994941 -0.000154 0.000077 -0.000245 df Au 10.198570 21.172557 19.106301 0.001370 0.001989 0.000827 df S 7.426182 24.177393 17.335706 -0.000770 -0.000950 -0.000228 df Au 18.871871 18.882040 13.302768 -0.000541 0.000022 0.000640 df C 6.686778 15.883079 6.267913 0.000035 -0.000175 -0.000034 df C 13.437934 5.990280 7.516486 -0.000402 -0.000080 -0.000085 df C 4.874942 15.906423 18.365632 -0.000169 -0.000448 0.000205 df C 13.177306 7.301515 19.840453 -0.000246 -0.000167 0.000204 df C 4.222950 23.151996 18.196392 -0.000115 -0.000051 -0.000082 df C 5.279343 25.508285 7.677694 -0.000180 0.000016 0.000279 df C 15.082654 20.860081 2.727705 -0.000079 -0.000119 -0.000302 df C 14.333146 19.981106 23.670583 0.000569 -0.000095 -0.000092 df C 11.529400 29.527276 19.822896 0.000206 0.000588 0.000151 df C 23.226180 32.304864 18.918012 -0.000314 0.000214 0.000226 df C 22.545863 31.138683 6.638167 -0.000168 0.000117 -0.000308 df C 10.610283 30.289401 7.630869 0.000431 0.000592 -0.000319 df C 22.739374 21.468323 2.870487 0.000037 -0.000137 -0.000040 df C 31.493511 27.583539 8.270914 0.000152 -0.000107 0.000191 df C 29.796462 29.347230 18.820182 -0.000190 0.000121 -0.000107 df C 21.883472 22.052205 23.852328 -0.000084 0.000048 0.000046 df C 31.645720 19.763003 20.033021 0.000204 -0.000204 0.000151 df C 28.228263 8.273058 18.757522 0.000084 -0.000369 0.000172 df C 27.830781 9.780613 6.609592 0.000042 -0.000060 -0.000108 df C 32.937518 20.567954 7.897528 0.000043 -0.000307 -0.000385 df C 19.433014 14.462710 2.781718 0.000386 -0.000052 -0.000333 df C 20.330627 3.725837 7.870960 -0.000244 -0.000145 -0.000110 df C 22.285511 4.069086 18.463279 0.000217 -0.000023 -0.000083 df C 19.912290 14.448905 23.758726 0.000079 0.000383 0.000030 df H 5.751011 14.450770 5.096013 0.000007 -0.000116 0.000138 df H 6.150771 17.787018 5.647108 0.000021 0.000057 -0.000063 df H 6.166455 15.631141 8.256395 -0.000023 0.000085 -0.000017 df H 11.795403 5.474708 6.360170 0.000031 0.000002 0.000058 df H 14.217877 4.288443 8.408010 0.000252 0.000093 0.000008 df H 14.882998 6.903866 6.344281 0.000112 -0.000061 0.000044 df H 5.998674 17.082633 19.649022 -0.000020 0.000115 -0.000073 df H 3.981869 14.353942 19.410314 -0.000010 0.000017 -0.000110 df H 3.411962 17.053938 17.447586 0.000103 0.000250 0.000029 df H 14.944182 6.418258 20.469411 0.000068 -0.000015 -0.000136 df H 12.860763 6.858081 17.843189 0.000099 -0.000002 -0.000019 df H 11.586697 6.630798 20.989360 0.000059 0.000058 -0.000006 df H 4.070238 23.205942 20.263826 -0.000059 0.000017 0.000015 df H 3.834125 21.246911 17.501034 0.000072 -0.000014 -0.000065 df H 2.891214 24.501777 17.357795 0.000052 0.000050 0.000110 df H 3.407776 25.484317 8.568149 0.000080 0.000079 -0.000035 df H 5.078156 25.455312 5.613771 -0.000008 0.000078 -0.000059 df H 6.310576 27.204125 8.245959 0.000150 0.000050 -0.000202 df H 14.443873 19.045534 3.492772 0.000087 0.000056 0.000084 df H 17.018569 20.693790 2.009123 -0.000026 0.000019 -0.000001 df H 13.821011 21.477344 1.203428 0.000064 0.000085 0.000069 df H 14.997305 21.816309 22.978493 -0.000374 0.000098 0.000057 df H 15.928380 18.842686 24.344102 -0.000153 -0.000041 -0.000002 df H 12.968118 20.251915 25.208946 -0.000039 -0.000089 0.000049 df H 11.755421 31.279465 20.907855 0.000056 -0.000103 -0.000028 df H 9.858029 28.487349 20.472684 -0.000095 -0.000092 -0.000088 df H 11.333922 29.947811 17.805819 -0.000206 -0.000214 -0.000022 df H 22.267887 33.740035 20.067527 0.000048 0.000018 -0.000099 df H 24.941146 33.121796 18.084566 0.000138 -0.000182 0.000005 df H 23.711744 30.660472 20.082692 0.000139 -0.000041 -0.000066 df H 22.527862 31.700702 8.630737 0.000046 -0.000071 0.000055 df H 21.839683 32.684572 5.450109 -0.000012 -0.000077 0.000017 df H 24.479221 30.632021 6.086709 0.000080 -0.000036 0.000172 df H 8.741259 30.646735 8.458169 -0.000146 -0.000074 0.000011 df H 10.575939 28.545899 6.510961 -0.000333 -0.000169 0.000252 df H 11.160482 31.893483 6.438622 0.000119 -0.000227 0.000005 df H 21.605923 19.884868 2.161192 0.000009 0.000021 0.000003 df H 23.932156 22.213133 1.346099 0.000012 0.000048 0.000039 df H 21.505425 22.962183 3.600612 0.000058 -0.000013 -0.000005 df H 31.597733 27.740844 6.205546 0.000005 0.000048 -0.000059 df H 32.469915 25.876489 8.901749 -0.000102 -0.000068 -0.000113 df H 32.347908 29.258213 9.146940 -0.000058 0.000125 -0.000082 df H 28.317520 30.644679 18.195845 -0.000061 -0.000146 0.000105 df H 31.613412 29.888717 17.979621 -0.000006 0.000023 -0.000028 df H 29.940235 29.371887 20.888980 0.000169 0.000025 0.000024 df H 20.081618 21.369388 24.617332 0.000016 0.000023 -0.000000 df H 22.941563 23.036553 25.339461 -0.000075 0.000036 -0.000027 df H 23.001894 20.471535 23.117131 0.000003 0.000016 -0.000068 df H 31.559883 21.755739 20.598261 -0.000051 0.000126 -0.000212 df H 32.179568 19.638259 18.036625 -0.000015 0.000042 0.000022 df H 33.014088 18.740745 21.209195 -0.000099 0.000064 0.000060 df H 28.015480 6.420722 17.849802 -0.000085 0.000091 -0.000022 df H 26.586477 8.673871 19.956465 0.000011 0.000074 0.000022 df H 29.964031 8.294707 19.891382 -0.000012 0.000027 -0.000004 df H 28.264804 9.477236 8.611052 -0.000045 0.000007 0.000018 df H 29.565464 9.688124 5.478221 0.000012 0.000040 0.000067 df H 26.477085 8.348043 5.968795 0.000015 0.000074 -0.000039 df H 34.162102 21.989675 8.781938 0.000093 0.000001 -0.000007 df H 31.454220 21.492333 6.783367 -0.000018 0.000210 0.000205 df H 34.079067 19.332576 6.685081 -0.000071 0.000018 0.000056 df H 21.302672 14.828046 3.593920 -0.000055 0.000129 0.000086 df H 18.622575 16.211620 2.018569 -0.000029 0.000019 0.000016 df H 19.574226 13.042531 1.277523 -0.000140 0.000041 0.000031 df H 18.350909 3.706968 8.458196 0.000041 0.000064 -0.000015 df H 21.348102 2.150385 8.756054 -0.000013 -0.000015 0.000014 df H 20.465193 3.584284 5.806505 0.000036 -0.000008 0.000001 df H 24.188831 4.673602 17.936859 -0.000077 0.000066 0.000050 df H 21.839251 2.258965 17.554898 0.000049 -0.000014 -0.000029 df H 22.145612 3.875911 20.523370 -0.000015 -0.000079 -0.000029 df H 20.119563 16.378027 24.485401 0.000061 -0.000086 -0.000030 df H 20.284666 13.086587 25.277691 0.000028 -0.000028 0.000003 df H 18.005124 14.164877 23.003037 0.000013 -0.000212 0.000009 df binding energy -20.8646185Ha -567.75540eV -13093.007kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5418921Ha Electrostatic = -1.5998207Ha Exchange-correlation = 7.3692863Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981143Ha ===================== Total DFT-D energy = -18979.0470285Ha Total Energy Binding E Time Iter Ef -18979.047029Ha -20.8646185Ha 15.5m 14 Df binding energy extrapolated to T=0K -20.8646185 Ha -567.75540 eV Evaluating last optimization step: Predicted energy change = -0.527E-04 Ha Actual energy change = -0.790E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.336091 9.764473 9.362074 2 S 6.760499 9.614313 11.189641 3 Au 8.948774 11.230528 4.672550 4 S 7.993883 12.341562 2.742484 5 Au 9.532063 12.894564 7.051033 6 Au 11.796836 14.455667 7.801961 7 Au 6.910099 13.639393 6.239870 8 Au 7.701809 8.140477 6.979992 9 Au 5.207681 9.343010 7.640921 10 Au 8.419044 5.501857 6.207425 11 Au 12.301168 11.886574 7.109505 12 Au 13.773839 10.606475 9.070464 13 Au 11.410705 13.563772 5.094453 14 Au 14.698384 10.893480 6.354306 15 Au 7.187803 11.066248 7.013936 16 S 3.623034 7.694869 8.389723 17 S 16.709998 9.864950 5.528954 18 Au 12.741311 8.950347 7.074433 19 Au 10.569266 11.470412 9.427004 20 S 11.180045 12.879539 11.295528 21 Au 11.626834 10.344887 4.705677 22 S 13.129917 10.694163 2.835600 23 Au 12.932249 6.196539 7.759388 24 S 10.868869 15.005823 3.227071 25 S 11.180636 16.626987 8.624293 26 Au 10.466936 7.044466 7.042178 27 S 15.108875 5.625917 8.588171 28 Au 12.401008 7.046024 5.056557 29 S 13.963772 6.823979 3.223951 30 S 15.086286 9.725641 10.894145 31 Au 8.581003 6.374884 8.956848 32 S 7.140046 5.674697 10.765283 33 S 6.542857 4.282470 5.323434 34 S 6.813275 15.902586 5.425203 35 Au 10.944917 8.691971 9.408890 36 S 11.812744 7.415095 11.267172 37 Au 9.521629 8.469430 4.654177 38 S 9.111049 7.029731 2.745805 39 Au 7.518540 12.993378 8.978761 40 Au 6.272669 9.434878 4.966903 41 S 5.353086 8.236999 3.077959 42 S 7.566459 14.562461 10.811799 43 Au 5.390429 6.667809 9.546585 44 Au 5.939432 6.265417 4.218769 45 Au 9.353727 15.596923 9.688005 46 Au 8.855508 15.463533 4.353279 47 Au 15.100624 7.685405 9.719466 48 Au 15.335205 8.332207 4.399066 49 Au 10.313696 5.297950 3.790888 50 S 11.593507 3.525763 4.680196 51 Au 11.027273 3.734417 6.958199 52 Au 11.149481 5.433043 10.185654 53 S 10.528021 3.370538 9.230521 54 Au 13.972547 12.623217 3.888091 55 S 14.893120 14.568009 4.853795 56 Au 14.932539 14.007887 7.137750 57 Au 13.263014 13.297954 10.282535 58 S 15.406633 13.807078 9.436467 59 Au 5.868343 12.139429 3.731329 60 S 3.674353 11.971972 4.578363 61 Au 4.075291 12.291143 6.876627 62 Au 5.396851 11.204035 10.110619 63 S 3.929766 12.794125 9.173661 64 Au 9.986564 9.991945 7.039522 65 C 3.538491 8.404963 3.316837 66 C 7.111048 3.169920 3.977553 67 C 2.579708 8.417316 9.718674 68 C 6.973130 3.863795 10.499116 69 C 2.234689 12.251509 9.629116 70 C 2.793708 13.498403 4.062861 71 C 7.981397 11.038679 1.443439 72 C 7.584774 10.573546 12.525933 73 C 6.101096 15.625162 10.489825 74 C 12.290765 17.094998 10.010981 75 C 11.930757 16.477882 3.512767 76 C 5.614720 16.028461 4.038082 77 C 12.033158 11.360547 1.518996 78 C 16.665648 14.596580 4.376779 79 C 15.767609 15.529885 9.959211 80 C 11.580235 11.669524 12.622109 81 C 16.746194 10.458131 10.601018 82 C 14.937753 4.377914 9.926053 83 C 14.727415 5.175677 3.497646 84 C 17.429784 10.884092 4.179192 85 C 10.283508 7.653337 1.472022 86 C 10.758505 1.971628 4.165132 87 C 11.792985 2.153268 9.770346 88 C 10.537130 7.646031 12.572576 89 H 3.043304 7.647018 2.696694 90 H 3.254848 9.412485 2.988321 91 H 3.263147 8.271644 4.369096 92 H 6.241858 2.897090 3.365657 93 H 7.523777 2.269346 4.449327 94 H 7.875743 3.653368 3.357249 95 H 3.174362 9.039740 10.397815 96 H 2.107114 7.595779 10.271496 97 H 1.805533 9.024555 9.232865 98 H 7.908121 3.396396 10.831946 99 H 6.805623 3.629140 9.442209 100 H 6.131416 3.508867 11.107091 101 H 2.153877 12.280056 10.723155 102 H 2.028931 11.243381 9.261148 103 H 1.529965 12.965782 9.185350 104 H 1.803318 13.485720 4.534069 105 H 2.687245 13.470371 2.970680 106 H 3.339413 14.395803 4.363574 107 H 7.643368 10.078462 1.848296 108 H 9.005839 10.950682 1.063182 109 H 7.313764 11.365321 0.636827 110 H 7.936232 11.544693 12.159695 111 H 8.428936 9.971120 12.882344 112 H 6.862433 10.716852 13.340000 113 H 6.220701 16.552380 11.063960 114 H 5.216644 15.074856 10.833678 115 H 5.997653 15.847699 9.422434 116 H 11.783658 17.854457 10.619278 117 H 13.198286 17.527300 9.569940 118 H 12.547715 16.224823 10.627303 119 H 11.921231 16.775289 4.567189 120 H 11.557063 17.295931 2.884073 121 H 12.953846 16.209767 3.220947 122 H 4.625675 16.217554 4.475870 123 H 5.596546 15.105839 3.445452 124 H 5.905873 16.877305 3.407172 125 H 11.433362 10.522619 1.143654 126 H 12.664351 11.754684 0.712325 127 H 11.380181 12.151064 1.905362 128 H 16.720800 14.679823 3.283834 129 H 17.182339 13.693249 4.710603 130 H 17.117776 15.482780 4.840352 131 H 14.984986 16.216466 9.628826 132 H 16.729097 15.816428 9.514406 133 H 15.843690 15.542933 11.053972 134 H 10.626735 11.308193 13.026931 135 H 12.140153 12.190419 13.409065 136 H 12.172078 10.833070 12.233059 137 H 16.700771 11.512641 10.900131 138 H 17.028694 10.392119 9.544571 139 H 17.470303 9.917175 11.223423 140 H 14.825154 3.397700 9.445708 141 H 14.068958 4.590015 10.560507 142 H 15.856282 4.389370 10.526066 143 H 14.957090 5.015137 4.556772 144 H 15.645370 5.126735 2.898950 145 H 14.011070 4.417594 3.158550 146 H 18.077806 11.636435 4.647201 147 H 16.644857 11.373253 3.589603 148 H 18.033866 10.230358 3.537593 149 H 11.272888 7.846664 1.901821 150 H 9.854642 8.578820 1.068181 151 H 10.358234 6.901810 0.676036 152 H 9.710883 1.961643 4.475885 153 H 11.296929 1.137935 4.633504 154 H 10.829714 1.896721 3.072670 155 H 12.800178 2.473164 9.491777 156 H 11.556834 1.195393 9.289652 157 H 11.718953 2.051044 10.860500 158 H 10.646814 8.666879 12.957116 159 H 10.734183 6.925124 13.376378 160 H 9.527901 7.495730 12.172683 ---------------------------------------------------------------------- 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: 0.183032 Norm of Displacement of Cartesian Coordinates: 0.166302 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 36 -18979.0470285 -0.0000790 0.000543 0.034201 Step 36 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.789716E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.543320E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.342010E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648561Ha -20.4661511Ha 1.52E-02 15.6m 1 Ef -18978.641382Ha -20.4589719Ha 1.19E-02 15.6m 2 Ef -18978.649591Ha -20.4671809Ha 2.46E-03 15.6m 3 Ef -18978.648932Ha -20.4665219Ha 1.19E-03 15.6m 4 Ef -18978.648844Ha -20.4664335Ha 8.44E-04 15.7m 5 Ef -18978.648802Ha -20.4663921Ha 5.49E-04 15.7m 6 Ef -18978.648804Ha -20.4663935Ha 9.07E-05 15.7m 7 Ef -18978.648824Ha -20.4664136Ha 3.87E-05 15.7m 8 Ef -18978.648828Ha -20.4664177Ha 1.78E-05 15.7m 9 Ef -18978.648829Ha -20.4664190Ha 1.09E-05 15.8m 10 Ef -18978.648830Ha -20.4664201Ha 5.98E-06 15.8m 11 Ef -18978.648831Ha -20.4664212Ha 2.11E-06 15.8m 12 Ef -18978.648832Ha -20.4664217Ha 9.17E-07 15.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16537Ha -4.500eV Energy of Lowest Unoccupied Molecular Orbital: -0.11425Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.752176 18.449608 17.693426 -0.000291 0.002149 0.000147 df S 12.773368 18.169773 21.146326 -0.000714 -0.002035 -0.000716 df Au 16.911783 21.220531 8.826170 -0.001638 -0.001086 -0.000346 df S 15.104249 23.318982 5.181201 0.000806 0.001713 0.000706 df Au 18.011785 24.364765 13.324408 -0.000210 0.000280 0.000007 df Au 22.290526 27.316693 14.739178 -0.000689 -0.002598 0.001235 df Au 13.057600 25.775636 11.792271 0.002465 -0.003000 -0.001074 df Au 14.556162 15.385121 13.190143 -0.000288 -0.000068 -0.000105 df Au 9.841072 17.657576 14.431272 0.003106 0.001064 0.001241 df Au 15.914765 10.397209 11.733974 0.001816 0.004171 -0.001380 df Au 23.246477 22.460439 13.437047 0.000152 0.000119 0.000049 df Au 26.029923 20.043812 17.141623 0.003129 0.000189 0.001258 df Au 21.564997 25.631646 9.627939 0.001219 0.002773 -0.000852 df Au 27.777915 20.587285 12.010871 -0.003739 -0.000536 -0.001599 df Au 13.585232 20.912562 13.253076 -0.000902 -0.000025 -0.000088 df S 6.856900 14.540049 15.856318 0.000334 -0.000170 0.000043 df S 31.563579 18.636002 10.436768 -0.000454 -0.000077 0.000342 df Au 24.078041 16.914579 13.370075 0.000343 -0.000187 0.000153 df Au 19.969763 21.677096 17.815141 0.002240 -0.000741 0.000369 df S 21.125365 24.339075 21.343994 -0.001329 0.001246 -0.000725 df Au 21.972537 19.548507 8.893208 -0.000258 0.002017 -0.000292 df S 24.808503 20.210040 5.358073 0.001128 -0.001787 0.000748 df Au 24.443900 11.710459 14.662837 -0.001405 0.002119 0.001603 df S 20.545034 28.359093 6.096809 0.000149 0.000093 -0.000394 df S 21.123121 31.416250 16.298913 -0.000337 0.000015 -0.000273 df Au 19.783677 13.312073 13.308390 0.000003 -0.001006 -0.000065 df S 28.553909 10.634234 16.235750 -0.000340 0.000659 -0.000406 df Au 23.441246 13.315719 9.556649 0.001648 -0.001929 -0.001550 df S 26.385435 12.883084 6.084849 0.000122 -0.000837 -0.000139 df S 28.510437 18.381084 20.591010 0.000515 0.000214 0.000337 df Au 16.218147 12.045111 16.926455 -0.001734 -0.003129 0.001507 df S 13.497948 10.722770 20.347737 -0.000243 -0.000746 0.000170 df S 12.369744 8.100452 10.056566 0.000031 0.000411 0.000077 df S 12.880269 30.048570 10.246154 0.000102 -0.000422 0.000183 df Au 20.684891 16.426803 17.783006 -0.001371 -0.001231 0.000428 df S 22.319029 14.016562 21.296756 0.001578 0.000251 -0.000880 df Au 17.995644 16.004332 8.794296 0.001899 -0.000720 -0.000084 df S 17.224364 13.285127 5.188854 -0.001233 0.000262 0.000300 df Au 14.203024 24.557526 16.965145 -0.001526 0.002596 0.001357 df Au 11.855916 17.830659 9.382667 -0.002572 -0.001062 -0.001082 df S 10.120459 15.567385 5.810318 -0.000738 0.000125 -0.000468 df S 14.290066 27.522819 20.427725 -0.000181 -0.000036 -0.000112 df Au 10.195673 12.596405 18.038787 0.000041 0.000495 -0.000342 df Au 11.228005 11.845357 7.969411 0.000534 -0.000168 0.000275 df Au 17.669039 29.474147 18.305207 0.000006 -0.000065 0.000046 df Au 16.740770 29.221932 8.224115 -0.000425 0.000224 0.000347 df Au 28.537721 14.525891 18.374607 -0.000263 -0.000371 -0.000432 df Au 28.971331 15.736354 8.303710 0.000324 0.000356 0.000298 df Au 19.495197 10.012848 7.165624 -0.000106 0.000315 0.000085 df S 21.904746 6.658277 8.849144 0.000522 -0.000468 -0.000135 df Au 20.840934 7.066826 13.156165 -0.000085 0.000343 0.000089 df Au 21.074001 10.270753 19.252260 -0.001788 0.000375 0.000609 df S 19.902657 6.372119 17.450621 0.000762 0.000019 -0.000097 df Au 26.403618 23.852099 7.348172 -0.002146 0.001420 -0.001341 df S 28.148882 27.527394 9.166332 0.001035 -0.000516 0.000729 df Au 28.211638 26.468252 13.483739 -0.000126 -0.000152 -0.000261 df Au 25.055243 25.133152 19.423465 0.000318 -0.001812 0.000441 df S 29.107590 26.095471 17.830880 0.000042 0.000905 0.000132 df Au 11.092517 22.943717 7.054927 0.000146 -0.002030 -0.000296 df S 6.945522 22.628654 8.650760 0.000079 0.000807 0.000076 df Au 7.708644 23.225462 12.994094 0.000038 0.000075 -0.000228 df Au 10.196685 21.167891 19.100358 0.001361 0.001846 0.000669 df S 7.423030 24.173115 17.334674 -0.000510 -0.000886 -0.000286 df Au 18.873236 18.881244 13.302096 -0.000476 0.000018 0.000522 df C 6.692054 15.887073 6.261198 0.000203 -0.000159 0.000054 df C 13.435537 5.998434 7.507759 -0.000115 -0.000207 -0.000180 df C 4.888002 15.902856 18.372395 -0.000199 -0.000225 0.000292 df C 13.186388 7.300794 19.848041 -0.000074 0.000038 0.000084 df C 4.218216 23.139692 18.190068 -0.000589 -0.000100 0.000083 df C 5.283696 25.519482 7.683980 -0.000436 0.000355 0.000035 df C 15.072006 20.853865 2.728483 0.000108 -0.000219 -0.000369 df C 14.333131 19.988005 23.667517 0.000543 0.000031 0.000036 df C 11.521519 29.531543 19.816775 0.000091 0.000498 0.000061 df C 23.220297 32.300467 18.921644 -0.000061 0.000153 0.000350 df C 22.551588 31.140240 6.643847 0.000000 0.000043 -0.000189 df C 10.618638 30.284943 7.620353 0.000127 0.000378 -0.000365 df C 22.731088 21.474870 2.875299 -0.000139 -0.000001 -0.000098 df C 31.502739 27.572361 8.274935 0.000389 0.000224 -0.000078 df C 29.786818 29.352660 18.819080 0.000191 0.000263 -0.000040 df C 21.891977 22.053720 23.850610 -0.000213 -0.000229 0.000090 df C 31.647578 19.763705 20.036800 0.000080 -0.000118 0.000021 df C 28.233713 8.273168 18.763287 -0.000096 -0.000529 0.000320 df C 27.823127 9.768674 6.610242 -0.000160 0.000187 -0.000122 df C 32.923631 20.562197 7.884801 0.000014 -0.000010 -0.000480 df C 19.438187 14.467798 2.780857 0.000396 0.000253 -0.000567 df C 20.313983 3.724843 7.883491 -0.000317 -0.000337 -0.000359 df C 22.299209 4.072706 18.464600 0.000265 -0.000438 0.000087 df C 19.899097 14.451689 23.755610 -0.000019 0.000354 0.000084 df H 5.755010 14.458446 5.085545 -0.000026 -0.000112 0.000102 df H 6.157577 17.792722 5.644071 0.000001 0.000055 -0.000088 df H 6.170037 15.630838 8.248740 -0.000049 0.000060 -0.000014 df H 11.789384 5.496200 6.350620 0.000016 0.000020 0.000074 df H 14.203521 4.288609 8.394329 0.000146 0.000047 0.000011 df H 14.883874 6.909040 6.337564 0.000007 -0.000009 0.000001 df H 6.012133 17.082758 19.651896 -0.000011 0.000041 -0.000049 df H 4.002801 14.348129 19.420613 -0.000005 -0.000005 -0.000100 df H 3.418415 17.043641 17.456754 0.000071 0.000178 0.000008 df H 14.950877 6.418528 20.485140 0.000037 -0.000047 -0.000042 df H 12.875391 6.853743 17.850725 0.000042 -0.000011 -0.000004 df H 11.592330 6.630396 20.992745 0.000018 0.000032 -0.000003 df H 4.069363 23.179259 20.257856 0.000059 -0.000003 -0.000020 df H 3.831783 21.238729 17.481726 0.000076 -0.000048 -0.000073 df H 2.886827 24.494663 17.359801 0.000114 0.000051 0.000071 df H 3.412311 25.492552 8.574462 0.000139 0.000033 0.000045 df H 5.085747 25.473485 5.619834 0.000059 0.000044 -0.000007 df H 6.316696 27.211354 8.260616 0.000161 0.000021 -0.000167 df H 14.420487 19.043721 3.493500 -0.000077 0.000084 0.000038 df H 17.008128 20.676268 2.013522 -0.000030 -0.000002 0.000031 df H 13.815582 21.476322 1.201930 0.000009 0.000063 0.000092 df H 14.996141 21.821874 22.971087 -0.000309 0.000048 0.000032 df H 15.930358 18.851300 24.338981 -0.000146 -0.000019 -0.000050 df H 12.970626 20.259309 25.207969 -0.000024 -0.000134 0.000071 df H 11.750386 31.285276 20.898882 0.000080 -0.000093 -0.000004 df H 9.849518 28.494866 20.469908 -0.000094 -0.000052 -0.000037 df H 11.326669 29.949433 17.799185 -0.000153 -0.000191 -0.000006 df H 22.255021 33.725612 20.077914 0.000028 0.000001 -0.000077 df H 24.929147 33.131188 18.089471 0.000093 -0.000111 -0.000015 df H 23.714574 30.653987 20.079342 0.000082 -0.000000 -0.000061 df H 22.530607 31.700029 8.637025 -0.000009 -0.000006 0.000045 df H 21.845680 32.688041 5.457842 -0.000040 -0.000041 0.000020 df H 24.485273 30.635207 6.092597 0.000046 -0.000018 0.000134 df H 8.748640 30.644031 8.444048 -0.000069 0.000042 -0.000001 df H 10.588700 28.542272 6.499119 -0.000212 -0.000118 0.000176 df H 11.171390 31.889557 6.429900 0.000110 -0.000218 0.000013 df H 21.589860 19.894619 2.171697 0.000060 0.000023 -0.000036 df H 23.921460 22.212225 1.345407 0.000004 0.000014 0.000019 df H 21.506271 22.974480 3.608796 0.000100 -0.000019 0.000037 df H 31.614519 27.709993 6.208955 -0.000014 -0.000093 -0.000007 df H 32.474118 25.869747 8.925489 -0.000100 -0.000086 -0.000052 df H 32.354070 29.252112 9.143393 -0.000115 -0.000004 0.000024 df H 28.315725 30.652183 18.180043 -0.000086 -0.000089 0.000152 df H 31.612426 29.889089 17.994959 -0.000079 -0.000007 -0.000058 df H 29.906034 29.379311 20.889059 -0.000080 0.000002 -0.000001 df H 20.093825 21.373499 24.626068 0.000047 0.000088 0.000032 df H 22.958482 23.040168 25.330596 -0.000020 0.000045 -0.000024 df H 23.008195 20.473093 23.112270 0.000099 0.000100 -0.000042 df H 31.564637 21.755872 20.604455 -0.000004 0.000110 -0.000137 df H 32.181879 19.638520 18.040643 0.000017 -0.000022 0.000054 df H 33.014977 18.739233 21.212391 -0.000091 0.000045 0.000074 df H 28.035802 6.419879 17.853982 -0.000002 0.000089 -0.000044 df H 26.587151 8.666014 19.957910 0.000073 0.000108 0.000034 df H 29.966542 8.304363 19.901443 0.000012 0.000024 -0.000032 df H 28.261443 9.470165 8.611563 0.000009 -0.000023 0.000008 df H 29.555788 9.667877 5.476227 0.000043 0.000009 0.000082 df H 26.465580 8.336312 5.977057 0.000011 0.000058 -0.000012 df H 34.145749 21.986105 8.768774 0.000129 -0.000030 -0.000008 df H 31.440190 21.481567 6.766957 -0.000008 0.000096 0.000171 df H 34.068617 19.325689 6.676531 -0.000051 0.000003 0.000076 df H 21.306647 14.836353 3.594219 -0.000058 0.000030 0.000094 df H 18.622964 16.213526 2.016441 -0.000048 -0.000043 0.000055 df H 19.584012 13.045548 1.279260 -0.000096 0.000009 0.000102 df H 18.336734 3.711724 8.478996 0.000071 0.000030 0.000054 df H 21.330150 2.147482 8.766619 -0.000046 0.000009 0.000063 df H 20.440824 3.583127 5.818856 0.000043 0.000073 0.000063 df H 24.200251 4.683160 17.936672 -0.000047 0.000097 0.000045 df H 21.855666 2.264527 17.551638 0.000087 0.000072 -0.000112 df H 22.162052 3.877603 20.524510 0.000015 0.000037 -0.000049 df H 20.105766 16.379880 24.484859 0.000064 -0.000099 -0.000049 df H 20.264278 13.087212 25.274364 0.000027 -0.000023 0.000009 df H 17.994768 14.170828 22.991759 0.000026 -0.000182 -0.000011 df binding energy -20.8646976Ha -567.75755eV -13093.057kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5727313Ha Electrostatic = -1.5697195Ha Exchange-correlation = 7.3701068Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982759Ha ===================== Total DFT-D energy = -18979.0471077Ha Total Energy Binding E Time Iter Ef -18979.047108Ha -20.8646976Ha 15.9m 14 Df binding energy extrapolated to T=0K -20.8646976 Ha -567.75755 eV Evaluating last optimization step: Predicted energy change = -0.524E-04 Ha Actual energy change = -0.792E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.335692 9.763112 9.362958 2 S 6.759375 9.615030 11.190154 3 Au 8.949330 11.229422 4.670608 4 S 7.992825 12.339874 2.741774 5 Au 9.531426 12.893278 7.050973 6 Au 11.795639 14.455372 7.799637 7 Au 6.909784 13.639879 6.240201 8 Au 7.702789 8.141455 6.979923 9 Au 5.207671 9.343987 7.636700 10 Au 8.421731 5.501966 6.209352 11 Au 12.301506 11.885552 7.110579 12 Au 13.774442 10.606729 9.070956 13 Au 11.411705 13.563683 5.094886 14 Au 14.699439 10.894322 6.355879 15 Au 7.188995 11.066451 7.013226 16 S 3.628515 7.694263 8.390802 17 S 16.702727 9.861747 5.522900 18 Au 12.741550 8.950810 7.075139 19 Au 10.567543 11.471025 9.427366 20 S 11.179062 12.879684 11.294755 21 Au 11.627366 10.344624 4.706083 22 S 13.128095 10.694692 2.835370 23 Au 12.935155 6.196908 7.759239 24 S 10.871964 15.006986 3.226292 25 S 11.177874 16.624764 8.625013 26 Au 10.469071 7.044446 7.042497 27 S 15.110078 5.627394 8.591589 28 Au 12.404573 7.046375 5.057161 29 S 13.962571 6.817435 3.219963 30 S 15.087074 9.726851 10.896293 31 Au 8.582274 6.373998 8.957094 32 S 7.142806 5.674245 10.767559 33 S 6.545787 4.286575 5.321706 34 S 6.815945 15.901018 5.422031 35 Au 10.945973 8.692690 9.410362 36 S 11.810722 7.417245 11.269758 37 Au 9.522885 8.469128 4.653741 38 S 9.114741 7.030187 2.745823 39 Au 7.515917 12.995283 8.977568 40 Au 6.273881 9.435579 4.965093 41 S 5.355516 8.237905 3.074688 42 S 7.561977 14.564449 10.809887 43 Au 5.395318 6.665730 9.545715 44 Au 5.941605 6.268293 4.217231 45 Au 9.350053 15.597047 9.686698 46 Au 8.858834 15.463580 4.352014 47 Au 15.101512 7.686770 9.723423 48 Au 15.330968 8.327320 4.394134 49 Au 10.316414 5.298571 3.791885 50 S 11.591492 3.523409 4.682765 51 Au 11.028547 3.739603 6.961943 52 Au 11.151881 5.435049 10.187857 53 S 10.532032 3.371980 9.234471 54 Au 13.972193 12.621987 3.888485 55 S 14.895747 14.566870 4.850614 56 Au 14.928956 14.006396 7.135288 57 Au 13.258663 13.299891 10.278455 58 S 15.403073 13.809129 9.435696 59 Au 5.869907 12.141292 3.733307 60 S 3.675412 11.974568 4.577785 61 Au 4.079239 12.290385 6.876179 62 Au 5.395853 11.201566 10.107474 63 S 3.928099 12.791862 9.173115 64 Au 9.987286 9.991524 7.039166 65 C 3.541283 8.407077 3.313284 66 C 7.109780 3.174234 3.972935 67 C 2.586620 8.415429 9.722253 68 C 6.977936 3.863414 10.503131 69 C 2.232184 12.244998 9.625769 70 C 2.796012 13.504328 4.066187 71 C 7.975762 11.035390 1.443851 72 C 7.584766 10.577197 12.524311 73 C 6.096925 15.627419 10.486586 74 C 12.287652 17.092671 10.012903 75 C 11.933786 16.478705 3.515772 76 C 5.619141 16.026102 4.032517 77 C 12.028774 11.364012 1.521543 78 C 16.670531 14.590665 4.378907 79 C 15.762505 15.532759 9.958628 80 C 11.584735 11.670326 12.621199 81 C 16.747177 10.458502 10.603018 82 C 14.940637 4.377972 9.929104 83 C 14.723365 5.169360 3.497990 84 C 17.422435 10.881046 4.172457 85 C 10.286246 7.656029 1.471566 86 C 10.749697 1.971102 4.171764 87 C 11.800233 2.155183 9.771046 88 C 10.530149 7.647505 12.570928 89 H 3.045420 7.651080 2.691155 90 H 3.258450 9.415503 2.986714 91 H 3.265043 8.271483 4.365045 92 H 6.238673 2.908464 3.360604 93 H 7.516180 2.269434 4.442088 94 H 7.876207 3.656107 3.353694 95 H 3.181484 9.039806 10.399335 96 H 2.118191 7.592703 10.276946 97 H 1.808947 9.019106 9.237716 98 H 7.911664 3.396539 10.840269 99 H 6.813363 3.626844 9.446197 100 H 6.134397 3.508655 11.108882 101 H 2.153414 12.265936 10.719996 102 H 2.027692 11.239051 9.250931 103 H 1.527643 12.962017 9.186411 104 H 1.805717 13.490078 4.537410 105 H 2.691261 13.479988 2.973888 106 H 3.342651 14.399628 4.371330 107 H 7.630993 10.077503 1.848680 108 H 9.000313 10.941410 1.065510 109 H 7.310891 11.364780 0.636034 110 H 7.935616 11.547639 12.155776 111 H 8.429982 9.975679 12.879634 112 H 6.863760 10.720765 13.339483 113 H 6.218036 16.555455 11.059212 114 H 5.212141 15.078834 10.832209 115 H 5.993815 15.848557 9.418923 116 H 11.776850 17.846825 10.624775 117 H 13.191936 17.532270 9.572536 118 H 12.549212 16.221391 10.625530 119 H 11.922684 16.774933 4.570517 120 H 11.560236 17.297766 2.888166 121 H 12.957048 16.211453 3.224064 122 H 4.629581 16.216123 4.468398 123 H 5.603299 15.103920 3.439186 124 H 5.911645 16.875227 3.402556 125 H 11.424862 10.527779 1.149212 126 H 12.658691 11.754203 0.711958 127 H 11.380628 12.157572 1.909693 128 H 16.729683 14.663497 3.285638 129 H 17.184563 13.689680 4.723165 130 H 17.121037 15.479551 4.838475 131 H 14.984036 16.220437 9.620464 132 H 16.728575 15.816625 9.522522 133 H 15.825592 15.546862 11.054014 134 H 10.633194 11.310369 13.031554 135 H 12.149105 12.192332 13.404374 136 H 12.175412 10.833894 12.230487 137 H 16.703287 11.512711 10.903408 138 H 17.029917 10.392257 9.546697 139 H 17.470773 9.916375 11.225114 140 H 14.835908 3.397254 9.447920 141 H 14.069314 4.585857 10.561271 142 H 15.857611 4.394479 10.531390 143 H 14.955311 5.011396 4.557043 144 H 15.640249 5.116020 2.897895 145 H 14.004982 4.411386 3.162923 146 H 18.069152 11.634546 4.640236 147 H 16.637432 11.367556 3.580920 148 H 18.028336 10.226714 3.533068 149 H 11.274992 7.851060 1.901979 150 H 9.854848 8.579829 1.067055 151 H 10.363413 6.903407 0.676955 152 H 9.703382 1.964160 4.486891 153 H 11.287429 1.136399 4.639095 154 H 10.816818 1.896109 3.079206 155 H 12.806221 2.478222 9.491678 156 H 11.565521 1.198336 9.287927 157 H 11.727653 2.051939 10.861103 158 H 10.639513 8.667859 12.956829 159 H 10.723394 6.925454 13.374617 160 H 9.522421 7.498879 12.166715 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.499E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.180955 Norm of Displacement of Cartesian Coordinates: 0.160416 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 37 -18979.0471077 -0.0000792 0.000593 0.028711 Step 37 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.791836E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.593430E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.287114E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648480Ha -20.4660701Ha 1.52E-02 16.0m 1 Ef -18978.641306Ha -20.4588960Ha 1.18E-02 16.0m 2 Ef -18978.649518Ha -20.4671082Ha 2.46E-03 16.0m 3 Ef -18978.648851Ha -20.4664411Ha 1.20E-03 16.0m 4 Ef -18978.648761Ha -20.4663511Ha 8.43E-04 16.1m 5 Ef -18978.648720Ha -20.4663096Ha 5.49E-04 16.1m 6 Ef -18978.648721Ha -20.4663108Ha 9.08E-05 16.1m 7 Ef -18978.648741Ha -20.4663310Ha 3.90E-05 16.1m 8 Ef -18978.648745Ha -20.4663353Ha 1.82E-05 16.1m 9 Ef -18978.648747Ha -20.4663366Ha 1.10E-05 16.2m 10 Ef -18978.648748Ha -20.4663375Ha 6.58E-06 16.2m 11 Ef -18978.648749Ha -20.4663387Ha 2.24E-06 16.2m 12 Ef -18978.648749Ha -20.4663392Ha 9.72E-07 16.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16541Ha -4.501eV Energy of Lowest Unoccupied Molecular Orbital: -0.11430Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.751660 18.447678 17.695209 -0.000271 0.002133 0.000214 df S 12.770200 18.172469 21.147515 -0.000911 -0.001938 -0.000745 df Au 16.912833 21.218328 8.820987 -0.001603 -0.001173 -0.000422 df S 15.100758 23.316708 5.178303 0.000531 0.001732 0.000811 df Au 18.011361 24.362250 13.322791 -0.000223 0.000244 0.000055 df Au 22.289169 27.316019 14.735539 -0.000702 -0.002574 0.001207 df Au 13.057487 25.777568 11.790941 0.002435 -0.002940 -0.001044 df Au 14.557892 15.387913 13.189479 -0.000257 0.000002 -0.000098 df Au 9.839748 17.661074 14.425834 0.002995 0.001070 0.001211 df Au 15.919041 10.398639 11.735452 0.001833 0.004183 -0.001285 df Au 23.246579 22.458782 13.437335 0.000251 0.000007 0.000097 df Au 26.030046 20.045459 17.140974 0.003058 0.000245 0.001098 df Au 21.566579 25.630859 9.626622 0.001287 0.002780 -0.000824 df Au 27.779309 20.588748 12.012239 -0.003610 -0.000580 -0.001596 df Au 13.587764 20.913744 13.251534 -0.000870 -0.000031 -0.000083 df S 6.865044 14.541639 15.863225 0.000479 -0.000172 0.000097 df S 31.552390 18.631833 10.426111 -0.000767 -0.000177 0.000312 df Au 24.077521 16.915814 13.370063 0.000290 -0.000091 0.000090 df Au 19.966109 21.678329 17.815607 0.002224 -0.000698 0.000422 df S 21.123227 24.339637 21.343859 -0.001146 0.001375 -0.000942 df Au 21.972648 19.547113 8.892530 -0.000321 0.001974 -0.000324 df S 24.807645 20.210794 5.358501 0.001282 -0.001746 0.000921 df Au 24.448318 11.709651 14.662369 -0.001419 0.002068 0.001514 df S 20.549876 28.359675 6.093662 -0.000090 0.000127 -0.000430 df S 21.121662 31.412447 16.301225 -0.000544 -0.000205 -0.000166 df Au 19.787813 13.313200 13.308054 -0.000020 -0.001052 -0.000088 df S 28.555483 10.634377 16.245022 -0.000298 0.000605 -0.000354 df Au 23.447593 13.315772 9.557211 0.001697 -0.001891 -0.001469 df S 26.385215 12.873984 6.079093 0.000465 -0.000684 -0.000046 df S 28.510033 18.382637 20.592150 0.000623 -0.000077 0.000218 df Au 16.221362 12.044389 16.925440 -0.001776 -0.003224 0.001545 df S 13.504432 10.722973 20.349717 -0.000424 -0.000758 0.000109 df S 12.374203 8.106724 10.052217 0.000010 0.000634 0.000009 df S 12.884909 30.046730 10.237307 0.000228 -0.000471 0.000208 df Au 20.686034 16.428716 17.785272 -0.001330 -0.001252 0.000548 df S 22.314912 14.018672 21.300924 0.001623 0.000149 -0.001009 df Au 17.996835 16.004606 8.791570 0.001906 -0.000632 -0.000188 df S 17.229055 13.284717 5.188241 -0.001109 0.000222 0.000412 df Au 14.199419 24.561310 16.961870 -0.001586 0.002679 0.001345 df Au 11.857064 17.833444 9.379602 -0.002645 -0.001004 -0.001171 df S 10.124563 15.568784 5.806793 -0.000687 -0.000160 -0.000342 df S 14.284765 27.527187 20.422735 -0.000062 0.000089 -0.000223 df Au 10.204606 12.594394 18.039149 0.000118 0.000420 -0.000343 df Au 11.230791 11.850695 7.967690 0.000510 -0.000074 0.000250 df Au 17.665004 29.474965 18.301639 0.000076 -0.000018 -0.000051 df Au 16.745916 29.221016 8.217216 -0.000285 0.000209 0.000275 df Au 28.538009 14.526984 18.383076 -0.000237 -0.000098 -0.000220 df Au 28.965224 15.729570 8.294541 0.000147 0.000224 0.000239 df Au 19.496494 10.011916 7.165403 -0.000122 0.000306 0.000023 df S 21.898836 6.655990 8.853343 0.000464 -0.000401 -0.000138 df Au 20.842604 7.071749 13.162053 -0.000095 0.000380 0.000179 df Au 21.078695 10.272194 19.255651 -0.001794 0.000422 0.000625 df S 19.910508 6.372875 17.456457 0.000718 0.000185 -0.000137 df Au 26.405719 23.850212 7.347603 -0.002178 0.001361 -0.001304 df S 28.152216 27.525247 9.161548 0.000873 -0.000595 0.000652 df Au 28.203543 26.465910 13.479591 -0.000169 -0.000256 -0.000371 df Au 25.047673 25.139617 19.420584 0.000190 -0.001715 0.000466 df S 29.098771 26.099305 17.828418 -0.000087 0.000792 0.000230 df Au 11.093849 22.947716 7.056809 0.000327 -0.001987 -0.000267 df S 6.948541 22.631910 8.653375 0.000219 0.000683 0.000162 df Au 7.718985 23.223857 12.995898 0.000177 0.000096 -0.000150 df Au 10.193036 21.164862 19.097605 0.001310 0.001672 0.000602 df S 7.420956 24.171247 17.334488 -0.000291 -0.000863 -0.000427 df Au 18.874395 18.880780 13.300463 -0.000382 0.000009 0.000400 df C 6.696375 15.892674 6.254398 0.000285 -0.000090 0.000117 df C 13.434547 6.006411 7.498724 0.000236 -0.000252 -0.000172 df C 4.902774 15.904590 18.384800 -0.000147 0.000104 0.000229 df C 13.197774 7.301156 19.852109 0.000152 0.000238 -0.000064 df C 4.214538 23.129273 18.179711 -0.000788 -0.000123 0.000220 df C 5.287045 25.527753 7.697027 -0.000478 0.000555 -0.000209 df C 15.061507 20.847766 2.729611 0.000236 -0.000210 -0.000249 df C 14.331281 19.997386 23.663674 0.000269 0.000124 0.000122 df C 11.515112 29.533146 19.809332 -0.000069 0.000173 -0.000047 df C 23.217080 32.295366 18.926495 0.000231 0.000018 0.000292 df C 22.556347 31.140294 6.646300 0.000166 -0.000073 0.000012 df C 10.622764 30.279745 7.610938 -0.000218 0.000002 -0.000257 df C 22.725041 21.480019 2.881222 -0.000225 0.000142 -0.000062 df C 31.510561 27.563571 8.283670 0.000426 0.000458 -0.000305 df C 29.779086 29.357800 18.813628 0.000482 0.000258 0.000049 df C 21.899588 22.053293 23.847969 -0.000254 -0.000385 0.000055 df C 31.646815 19.764848 20.037162 -0.000107 0.000049 -0.000100 df C 28.234717 8.272700 18.771677 -0.000221 -0.000465 0.000351 df C 27.818519 9.759554 6.611435 -0.000290 0.000383 -0.000093 df C 32.913752 20.560304 7.876227 -0.000011 0.000287 -0.000382 df C 19.442653 14.468056 2.780879 0.000214 0.000450 -0.000548 df C 20.299638 3.723861 7.897655 -0.000258 -0.000352 -0.000429 df C 22.311899 4.074503 18.464433 0.000208 -0.000649 0.000191 df C 19.883991 14.449817 23.750402 -0.000077 0.000166 0.000073 df H 5.758513 14.469120 5.073061 -0.000044 -0.000073 0.000041 df H 6.164880 17.800500 5.641736 -0.000030 0.000002 -0.000103 df H 6.171590 15.631246 8.240583 -0.000044 0.000044 0.000001 df H 11.786124 5.516445 6.339209 -0.000008 0.000001 0.000072 df H 14.190035 4.288630 8.380565 -0.000002 -0.000010 0.000009 df H 14.886468 6.914569 6.331330 -0.000116 0.000053 -0.000057 df H 6.028963 17.088210 19.658957 0.000013 -0.000087 0.000019 df H 4.026254 14.348787 19.439155 -0.000022 -0.000026 -0.000060 df H 3.425195 17.037381 17.472600 0.000034 0.000045 -0.000011 df H 14.960523 6.420742 20.496414 -0.000008 -0.000056 0.000063 df H 12.891236 6.851113 17.854794 -0.000035 -0.000020 0.000014 df H 11.601214 6.629669 20.993176 -0.000023 -0.000017 0.000007 df H 4.064096 23.155406 20.247404 0.000136 -0.000043 -0.000064 df H 3.831862 21.231956 17.459241 0.000042 -0.000047 -0.000072 df H 2.883071 24.486999 17.354114 0.000110 0.000024 0.000001 df H 3.415910 25.496537 8.588143 0.000151 0.000033 0.000126 df H 5.090241 25.490864 5.632821 0.000073 -0.000007 0.000051 df H 6.319799 27.216297 8.283709 0.000126 0.000003 -0.000084 df H 14.400795 19.040991 3.495076 -0.000194 0.000074 -0.000029 df H 16.997724 20.661311 2.017245 -0.000034 -0.000013 0.000052 df H 13.809101 21.472191 1.200274 -0.000053 0.000016 0.000064 df H 14.996325 21.828430 22.961671 -0.000149 -0.000006 0.000010 df H 15.930210 18.862721 24.335075 -0.000047 0.000030 -0.000101 df H 12.971028 20.272332 25.205298 0.000003 -0.000164 0.000077 df H 11.744042 31.289017 20.888505 0.000074 -0.000029 -0.000001 df H 9.843789 28.498102 20.466021 -0.000041 0.000021 0.000057 df H 11.321424 29.949688 17.791427 -0.000042 -0.000101 0.000014 df H 22.244530 33.710444 20.089391 0.000001 -0.000010 -0.000018 df H 24.920085 33.140195 18.096979 0.000001 0.000009 -0.000026 df H 23.718326 30.646838 20.078021 -0.000026 0.000034 -0.000017 df H 22.533429 31.698797 8.639751 -0.000075 0.000073 0.000011 df H 21.850678 32.689779 5.461969 -0.000041 0.000012 0.000009 df H 24.489807 30.636655 6.093643 -0.000011 0.000007 0.000051 df H 8.752822 30.638159 8.434150 0.000042 0.000206 -0.000007 df H 10.598391 28.539186 6.486440 -0.000046 -0.000039 0.000068 df H 11.173601 31.886880 6.422331 0.000093 -0.000147 -0.000035 df H 21.576362 19.902327 2.184147 0.000086 0.000013 -0.000061 df H 23.912264 22.209884 1.345234 -0.000002 -0.000012 -0.000011 df H 21.508098 22.984981 3.616931 0.000087 -0.000013 0.000057 df H 31.632134 27.684415 6.217559 -0.000025 -0.000206 0.000057 df H 32.478465 25.866331 8.953360 -0.000039 -0.000068 0.000032 df H 32.358248 29.247970 9.146257 -0.000101 -0.000131 0.000124 df H 28.317403 30.660888 18.159296 -0.000092 0.000014 0.000149 df H 31.613065 29.886734 18.003801 -0.000141 -0.000000 -0.000079 df H 29.877323 29.389210 20.884300 -0.000290 -0.000005 -0.000041 df H 20.104696 21.374535 24.632140 0.000049 0.000110 0.000055 df H 22.974084 23.039422 25.322642 0.000048 0.000037 -0.000000 df H 23.012787 20.472426 23.105775 0.000160 0.000135 0.000014 df H 31.566179 21.755570 20.609709 0.000030 0.000047 -0.000029 df H 32.180465 19.641014 18.040752 0.000057 -0.000120 0.000061 df H 33.014865 18.737790 21.210115 -0.000039 0.000030 0.000074 df H 28.051413 6.417867 17.862038 0.000051 0.000045 -0.000045 df H 26.582004 8.657878 19.960023 0.000111 0.000099 0.000029 df H 29.963125 8.312189 19.916355 0.000034 -0.000006 -0.000066 df H 28.261213 9.465519 8.612489 0.000042 -0.000052 -0.000001 df H 29.548716 9.651454 5.474060 0.000060 -0.000024 0.000070 df H 26.457454 8.327163 5.985525 0.000008 0.000006 0.000006 df H 34.131344 21.986511 8.762158 0.000134 -0.000082 -0.000001 df H 31.431457 21.474487 6.752670 0.000008 -0.000026 0.000082 df H 34.064046 19.324408 6.671844 -0.000042 -0.000023 0.000032 df H 21.310538 14.837950 3.594992 -0.000031 -0.000077 0.000059 df H 18.626156 16.211676 2.013545 -0.000042 -0.000087 0.000068 df H 19.593197 13.043889 1.281501 0.000009 -0.000027 0.000122 df H 18.324892 3.713447 8.501890 0.000052 -0.000014 0.000100 df H 21.317254 2.146210 8.778503 -0.000073 0.000019 0.000083 df H 20.417006 3.580022 5.832720 0.000006 0.000103 0.000089 df H 24.211261 4.687788 17.933050 0.000021 0.000096 0.000032 df H 21.868938 2.267401 17.549404 0.000124 0.000132 -0.000173 df H 22.179134 3.878395 20.524429 0.000053 0.000108 -0.000057 df H 20.088107 16.376917 24.483749 0.000018 -0.000064 -0.000054 df H 20.241387 13.082618 25.268511 0.000032 -0.000005 0.000023 df H 17.982833 14.172958 22.977371 0.000026 -0.000095 -0.000017 df binding energy -20.8647755Ha -567.75967eV -13093.106kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6154426Ha Electrostatic = -1.5283877Ha Exchange-correlation = 7.3715688Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3984363Ha ===================== Total DFT-D energy = -18979.0471855Ha Total Energy Binding E Time Iter Ef -18979.047186Ha -20.8647755Ha 16.3m 14 Df binding energy extrapolated to T=0K -20.8647755 Ha -567.75967 eV Evaluating last optimization step: Predicted energy change = -0.499E-04 Ha Actual energy change = -0.779E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.335420 9.762091 9.363901 2 S 6.757699 9.616456 11.190783 3 Au 8.949886 11.228256 4.667865 4 S 7.990977 12.338671 2.740240 5 Au 9.531202 12.891947 7.050117 6 Au 11.794920 14.455015 7.797711 7 Au 6.909725 13.640902 6.239497 8 Au 7.703705 8.142933 6.979572 9 Au 5.206970 9.345838 7.633823 10 Au 8.423994 5.502723 6.210134 11 Au 12.301560 11.884676 7.110732 12 Au 13.774507 10.607600 9.070613 13 Au 11.412542 13.563266 5.094189 14 Au 14.700177 10.895096 6.356603 15 Au 7.190335 11.067077 7.012410 16 S 3.632825 7.695104 8.394457 17 S 16.696805 9.859542 5.517260 18 Au 12.741275 8.951464 7.075132 19 Au 10.565610 11.471678 9.427613 20 S 11.177930 12.879981 11.294684 21 Au 11.627424 10.343887 4.705724 22 S 13.127641 10.695091 2.835597 23 Au 12.937493 6.196480 7.758991 24 S 10.874526 15.007294 3.224627 25 S 11.177102 16.622751 8.626237 26 Au 10.471260 7.045042 7.042319 27 S 15.110911 5.627470 8.596496 28 Au 12.407932 7.046403 5.057458 29 S 13.962455 6.812619 3.216917 30 S 15.086860 9.727673 10.896896 31 Au 8.583975 6.373616 8.956557 32 S 7.146237 5.674353 10.768607 33 S 6.548146 4.289894 5.319404 34 S 6.818400 15.900045 5.417350 35 Au 10.946578 8.693702 9.411560 36 S 11.808543 7.418362 11.271964 37 Au 9.523515 8.469273 4.652299 38 S 9.117223 7.029970 2.745499 39 Au 7.514009 12.997285 8.975835 40 Au 6.274488 9.437052 4.963472 41 S 5.357688 8.238646 3.072822 42 S 7.559172 14.566760 10.807246 43 Au 5.400045 6.664666 9.545907 44 Au 5.943079 6.271118 4.216320 45 Au 9.347917 15.597480 9.684810 46 Au 8.861557 15.463096 4.348364 47 Au 15.101664 7.687349 9.727905 48 Au 15.327737 8.323730 4.389282 49 Au 10.317100 5.298078 3.791768 50 S 11.588365 3.522198 4.684987 51 Au 11.029431 3.742208 6.965059 52 Au 11.154365 5.435811 10.189652 53 S 10.536187 3.372380 9.237559 54 Au 13.973305 12.620989 3.888184 55 S 14.897511 14.565734 4.848082 56 Au 14.924672 14.005157 7.133092 57 Au 13.254658 13.303312 10.276931 58 S 15.398407 13.811157 9.434393 59 Au 5.870612 12.143408 3.734303 60 S 3.677010 11.976291 4.579169 61 Au 4.084711 12.289536 6.877133 62 Au 5.393922 11.199963 10.106018 63 S 3.927001 12.790873 9.173016 64 Au 9.987900 9.991278 7.038302 65 C 3.543569 8.410041 3.309685 66 C 7.109256 3.178456 3.968154 67 C 2.594436 8.416347 9.728817 68 C 6.983961 3.863605 10.505284 69 C 2.230237 12.239484 9.620289 70 C 2.797784 13.508705 4.073091 71 C 7.970206 11.032163 1.444448 72 C 7.583787 10.582161 12.522277 73 C 6.093535 15.628268 10.482647 74 C 12.285950 17.089972 10.015470 75 C 11.936305 16.478734 3.517070 76 C 5.621325 16.023351 4.027535 77 C 12.025574 11.366736 1.524677 78 C 16.674671 14.586013 4.383529 79 C 15.758414 15.535479 9.955743 80 C 11.588763 11.670100 12.619802 81 C 16.746773 10.459107 10.603209 82 C 14.941169 4.377724 9.933544 83 C 14.720926 5.164534 3.498620 84 C 17.417208 10.880044 4.167920 85 C 10.288609 7.656166 1.471578 86 C 10.742106 1.970582 4.179259 87 C 11.806948 2.156134 9.770957 88 C 10.522155 7.646514 12.568172 89 H 3.047274 7.656728 2.684548 90 H 3.262314 9.419619 2.985478 91 H 3.265865 8.271699 4.360729 92 H 6.236948 2.919177 3.354565 93 H 7.509043 2.269445 4.434804 94 H 7.877580 3.659032 3.350396 95 H 3.190390 9.042691 10.403072 96 H 2.130602 7.593051 10.286758 97 H 1.812535 9.015794 9.246102 98 H 7.916768 3.397710 10.846235 99 H 6.821748 3.625453 9.448350 100 H 6.139098 3.508270 11.109110 101 H 2.150627 12.253313 10.714465 102 H 2.027734 11.235467 9.239032 103 H 1.525655 12.957962 9.183401 104 H 1.807622 13.492186 4.544649 105 H 2.693640 13.489185 2.980761 106 H 3.344293 14.402244 4.383550 107 H 7.620573 10.076059 1.849515 108 H 8.994808 10.933495 1.067480 109 H 7.307462 11.362594 0.635158 110 H 7.935714 11.551108 12.150793 111 H 8.429904 9.981722 12.877567 112 H 6.863972 10.727656 13.338069 113 H 6.214680 16.557435 11.053721 114 H 5.209109 15.080546 10.830152 115 H 5.991040 15.848692 9.414818 116 H 11.771298 17.838799 10.630848 117 H 13.187141 17.537036 9.576509 118 H 12.551198 16.217608 10.624831 119 H 11.924177 16.774281 4.571960 120 H 11.562881 17.298686 2.890350 121 H 12.959448 16.212219 3.224617 122 H 4.631794 16.213016 4.463160 123 H 5.608427 15.102287 3.432476 124 H 5.912815 16.873810 3.398551 125 H 11.417719 10.531858 1.155801 126 H 12.653825 11.752965 0.711867 127 H 11.381595 12.163128 1.913998 128 H 16.739005 14.649961 3.290190 129 H 17.186864 13.687873 4.737914 130 H 17.123247 15.477359 4.839991 131 H 14.984925 16.225043 9.609486 132 H 16.728914 15.815378 9.527201 133 H 15.810398 15.552100 11.051496 134 H 10.638947 11.310917 13.034767 135 H 12.157362 12.191937 13.400165 136 H 12.177843 10.833541 12.227049 137 H 16.704103 11.512552 10.906189 138 H 17.029169 10.393577 9.546755 139 H 17.470714 9.915611 11.223910 140 H 14.844168 3.396189 9.452184 141 H 14.066591 4.581552 10.562389 142 H 15.855803 4.398621 10.539281 143 H 14.955190 5.008937 4.557533 144 H 15.636507 5.107330 2.896748 145 H 14.000682 4.406545 3.167403 146 H 18.061529 11.634760 4.636734 147 H 16.632811 11.363809 3.573359 148 H 18.025917 10.226037 3.530588 149 H 11.277051 7.851905 1.902388 150 H 9.856537 8.578850 1.065522 151 H 10.368274 6.902529 0.678141 152 H 9.697115 1.965072 4.499007 153 H 11.280605 1.135725 4.645384 154 H 10.804215 1.894466 3.086543 155 H 12.812048 2.480671 9.489761 156 H 11.572544 1.199857 9.286745 157 H 11.736692 2.052358 10.861060 158 H 10.630169 8.666291 12.956242 159 H 10.711280 6.923024 13.371520 160 H 9.516105 7.500006 12.159101 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.501E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.179599 Norm of Displacement of Cartesian Coordinates: 0.153051 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 38 -18979.0471855 -0.0000779 0.000649 0.029994 Step 38 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.778558E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.649017E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.299941E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648456Ha -20.4660456Ha 1.52E-02 16.4m 1 Ef -18978.641271Ha -20.4588607Ha 1.18E-02 16.4m 2 Ef -18978.649485Ha -20.4670750Ha 2.46E-03 16.4m 3 Ef -18978.648817Ha -20.4664074Ha 1.19E-03 16.5m 4 Ef -18978.648727Ha -20.4663166Ha 8.36E-04 16.5m 5 Ef -18978.648686Ha -20.4662761Ha 5.50E-04 16.5m 6 Ef -18978.648687Ha -20.4662768Ha 9.08E-05 16.5m 7 Ef -18978.648707Ha -20.4662971Ha 3.90E-05 16.5m 8 Ef -18978.648711Ha -20.4663013Ha 1.82E-05 16.6m 9 Ef -18978.648713Ha -20.4663027Ha 1.10E-05 16.6m 10 Ef -18978.648714Ha -20.4663036Ha 6.48E-06 16.6m 11 Ef -18978.648715Ha -20.4663048Ha 2.20E-06 16.6m 12 Ef -18978.648715Ha -20.4663053Ha 9.52E-07 16.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16545Ha -4.502eV Energy of Lowest Unoccupied Molecular Orbital: -0.11434Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.751750 18.446218 17.696645 -0.000176 0.002115 0.000232 df S 12.767238 18.175989 21.149061 -0.001087 -0.001851 -0.000712 df Au 16.913970 21.216708 8.814423 -0.001497 -0.001328 -0.000454 df S 15.095989 23.316354 5.173764 0.000339 0.001741 0.000744 df Au 18.011737 24.359510 13.319797 -0.000214 0.000162 0.000078 df Au 22.288621 27.315252 14.733085 -0.000716 -0.002506 0.001249 df Au 13.057843 25.780438 11.788407 0.002381 -0.002862 -0.001052 df Au 14.559927 15.391578 13.188544 -0.000164 0.000059 -0.000084 df Au 9.838035 17.665367 14.423468 0.002810 0.001084 0.001253 df Au 15.921999 10.400866 11.734956 0.001881 0.004181 -0.001252 df Au 23.246266 22.457592 13.435655 0.000335 -0.000103 0.000154 df Au 26.029038 20.048145 17.139143 0.003047 0.000282 0.000990 df Au 21.567332 25.629630 9.622973 0.001306 0.002778 -0.000901 df Au 27.780182 20.589723 12.011833 -0.003535 -0.000601 -0.001595 df Au 13.590699 20.915527 13.250019 -0.000768 -0.000019 -0.000046 df S 6.869930 14.545549 15.873429 0.000472 -0.000169 0.000173 df S 31.545294 18.629546 10.417257 -0.000915 -0.000184 0.000190 df Au 24.076153 16.917338 13.368662 0.000188 0.000032 0.000011 df Au 19.962646 21.679859 17.815441 0.002147 -0.000751 0.000431 df S 21.120686 24.339609 21.346052 -0.001049 0.001505 -0.001032 df Au 21.972158 19.544955 8.890270 -0.000443 0.001903 -0.000324 df S 24.809280 20.211413 5.359137 0.001403 -0.001721 0.001023 df Au 24.451172 11.707883 14.661363 -0.001534 0.001994 0.001429 df S 20.552538 28.358690 6.088878 -0.000313 0.000177 -0.000375 df S 21.124537 31.409865 16.304154 -0.000629 -0.000364 0.000015 df Au 19.791574 13.315397 13.306448 0.000019 -0.001035 -0.000061 df S 28.556019 10.631786 16.255376 -0.000165 0.000394 -0.000184 df Au 23.453125 13.315531 9.556695 0.001740 -0.001831 -0.001418 df S 26.386495 12.868462 6.074495 0.000768 -0.000402 0.000081 df S 28.507103 18.383431 20.591046 0.000673 -0.000379 0.000035 df Au 16.225234 12.044369 16.923165 -0.001832 -0.003305 0.001605 df S 13.511784 10.724181 20.349667 -0.000549 -0.000713 0.000011 df S 12.377005 8.109807 10.048259 -0.000050 0.000693 -0.000119 df S 12.887903 30.046660 10.227671 0.000226 -0.000431 0.000176 df Au 20.687250 16.431167 17.786377 -0.001340 -0.001186 0.000569 df S 22.311663 14.019659 21.304434 0.001736 0.000087 -0.001009 df Au 17.996559 16.005731 8.787035 0.001916 -0.000472 -0.000273 df S 17.230773 13.282696 5.186989 -0.000958 0.000197 0.000427 df Au 14.197769 24.564792 16.958550 -0.001645 0.002744 0.001345 df Au 11.857248 17.836981 9.377182 -0.002716 -0.000987 -0.001355 df S 10.127961 15.569481 5.806156 -0.000573 -0.000437 -0.000126 df S 14.283516 27.531177 20.418022 0.000009 0.000233 -0.000309 df Au 10.211933 12.594998 18.042279 0.000234 0.000342 -0.000286 df Au 11.232182 11.854512 7.967540 0.000484 0.000089 0.000206 df Au 17.665114 29.476153 18.298666 0.000161 0.000018 -0.000136 df Au 16.748565 29.219479 8.206977 -0.000066 0.000134 0.000139 df Au 28.536530 14.526646 18.391051 -0.000224 0.000204 0.000039 df Au 28.961756 15.725833 8.285516 -0.000087 0.000040 0.000123 df Au 19.494267 10.008953 7.163900 -0.000128 0.000202 -0.000082 df S 21.891892 6.655023 8.856467 0.000312 -0.000252 -0.000160 df Au 20.843919 7.070764 13.166610 -0.000116 0.000251 0.000211 df Au 21.083689 10.271923 19.257877 -0.001799 0.000412 0.000657 df S 19.918122 6.371525 17.461029 0.000742 0.000246 -0.000185 df Au 26.410315 23.849297 7.346120 -0.002099 0.001361 -0.001297 df S 28.154347 27.524072 9.158793 0.000725 -0.000678 0.000586 df Au 28.195581 26.464790 13.477095 -0.000121 -0.000281 -0.000383 df Au 25.041557 25.147766 19.423285 0.000171 -0.001550 0.000569 df S 29.089505 26.102843 17.826196 -0.000243 0.000687 0.000179 df Au 11.092634 22.952285 7.056501 0.000405 -0.001902 -0.000297 df S 6.950542 22.633245 8.658503 0.000273 0.000622 0.000233 df Au 7.728235 23.222916 13.000040 0.000221 0.000138 -0.000024 df Au 10.188626 21.163540 19.097614 0.001234 0.001492 0.000614 df S 7.419352 24.172160 17.336066 -0.000185 -0.000841 -0.000561 df Au 18.875575 18.880716 13.297686 -0.000272 -0.000009 0.000284 df C 6.699345 15.898218 6.248075 0.000245 0.000000 0.000128 df C 13.434967 6.012269 7.491461 0.000509 -0.000212 -0.000081 df C 4.915806 15.910597 18.399724 -0.000046 0.000395 0.000069 df C 13.208860 7.302365 19.852913 0.000329 0.000346 -0.000172 df C 4.212046 23.121458 18.168115 -0.000678 -0.000123 0.000261 df C 5.288074 25.532451 7.714163 -0.000305 0.000574 -0.000343 df C 15.053117 20.844296 2.729309 0.000248 -0.000118 -0.000018 df C 14.327868 20.008241 23.660133 -0.000110 0.000168 0.000151 df C 11.512141 29.533044 19.802463 -0.000211 -0.000232 -0.000130 df C 23.217286 32.290882 18.931819 0.000443 -0.000121 0.000107 df C 22.558897 31.139164 6.644103 0.000262 -0.000155 0.000209 df C 10.621723 30.275956 7.604734 -0.000460 -0.000363 -0.000077 df C 22.723295 21.482349 2.885146 -0.000213 0.000254 0.000013 df C 31.516698 27.557246 8.295617 0.000287 0.000474 -0.000405 df C 29.773329 29.362855 18.804204 0.000540 0.000125 0.000110 df C 21.904456 22.049711 23.845331 -0.000189 -0.000378 -0.000003 df C 31.643226 19.766324 20.035653 -0.000268 0.000213 -0.000167 df C 28.230894 8.272274 18.781736 -0.000253 -0.000214 0.000261 df C 27.817874 9.753669 6.611118 -0.000298 0.000443 -0.000030 df C 32.910225 20.561179 7.872562 0.000007 0.000460 -0.000152 df C 19.445913 14.462344 2.781235 -0.000060 0.000450 -0.000308 df C 20.287719 3.722791 7.912050 -0.000109 -0.000203 -0.000291 df C 22.322999 4.074996 18.464226 0.000103 -0.000587 0.000198 df C 19.870491 14.444671 23.745297 -0.000099 -0.000096 0.000024 df H 5.761593 14.480476 5.059636 -0.000039 -0.000016 -0.000020 df H 6.171880 17.808687 5.640825 -0.000055 -0.000070 -0.000098 df H 6.171030 15.630669 8.232540 -0.000012 0.000032 0.000020 df H 11.786393 5.532722 6.327361 -0.000033 -0.000044 0.000050 df H 14.178666 4.287463 8.369560 -0.000133 -0.000051 0.000005 df H 14.891748 6.918237 6.328550 -0.000200 0.000099 -0.000105 df H 6.044379 17.099116 19.667221 0.000041 -0.000205 0.000097 df H 4.048300 14.354881 19.462152 -0.000052 -0.000039 -0.000015 df H 3.429780 17.034652 17.491000 0.000008 -0.000091 -0.000022 df H 14.970649 6.423839 20.502120 -0.000049 -0.000040 0.000139 df H 12.905458 6.850644 17.855510 -0.000092 -0.000025 0.000023 df H 11.610816 6.629382 20.991372 -0.000049 -0.000066 0.000013 df H 4.055663 23.133731 20.235466 0.000138 -0.000082 -0.000087 df H 3.833613 21.227945 17.435162 -0.000012 -0.000017 -0.000066 df H 2.879860 24.480801 17.346030 0.000049 -0.000019 -0.000060 df H 3.416244 25.495803 8.604231 0.000115 0.000068 0.000169 df H 5.092152 25.507083 5.649798 0.000025 -0.000047 0.000087 df H 6.318240 27.218461 8.312643 0.000065 -0.000002 0.000010 df H 14.386955 19.039377 3.494768 -0.000234 0.000040 -0.000089 df H 16.989900 20.652081 2.019725 -0.000024 -0.000020 0.000057 df H 13.804710 21.468869 1.196424 -0.000085 -0.000019 0.000001 df H 14.997179 21.835538 22.952085 0.000029 -0.000045 -0.000004 df H 15.927282 18.875567 24.334754 0.000093 0.000080 -0.000129 df H 12.968265 20.289668 25.200933 0.000033 -0.000168 0.000063 df H 11.738804 31.290823 20.879635 0.000046 0.000063 -0.000017 df H 9.842103 28.497905 20.461316 0.000041 0.000092 0.000151 df H 11.320083 29.949763 17.784469 0.000077 0.000016 0.000031 df H 22.237830 33.696467 20.100850 -0.000030 -0.000016 0.000053 df H 24.915269 33.148731 18.105890 -0.000098 0.000125 -0.000022 df H 23.724509 30.640370 20.077811 -0.000126 0.000046 0.000037 df H 22.535759 31.697159 8.637581 -0.000124 0.000125 -0.000030 df H 21.853205 32.689639 5.460777 -0.000017 0.000055 -0.000013 df H 24.491725 30.636344 6.088950 -0.000062 0.000026 -0.000041 df H 8.752374 30.629177 8.430711 0.000132 0.000335 -0.000005 df H 10.603342 28.538801 6.474997 0.000096 0.000039 -0.000028 df H 11.165869 31.888074 6.418918 0.000072 -0.000047 -0.000098 df H 21.568079 19.906245 2.195234 0.000082 -0.000003 -0.000060 df H 23.908252 22.204137 1.343525 0.000001 -0.000025 -0.000035 df H 21.512319 22.992654 3.620027 0.000028 -0.000007 0.000049 df H 31.648782 27.664002 6.229569 -0.000022 -0.000240 0.000096 df H 32.482788 25.866241 8.983354 0.000047 -0.000019 0.000118 df H 32.360661 29.246826 9.151931 -0.000028 -0.000190 0.000173 df H 28.322319 30.669654 18.132566 -0.000074 0.000116 0.000098 df H 31.615776 29.881752 18.007086 -0.000152 0.000030 -0.000067 df H 29.854599 29.403239 20.875242 -0.000368 0.000026 -0.000072 df H 20.111765 21.371164 24.634978 0.000030 0.000081 0.000056 df H 22.985412 23.032777 25.317433 0.000096 0.000019 0.000026 df H 23.013682 20.468326 23.098358 0.000158 0.000114 0.000069 df H 31.563734 21.755007 20.614722 0.000039 -0.000034 0.000063 df H 32.175250 19.646372 18.038515 0.000085 -0.000200 0.000044 df H 33.013101 18.736419 21.204339 0.000033 0.000022 0.000058 df H 28.061985 6.415115 17.873535 0.000065 -0.000018 -0.000029 df H 26.570216 8.650518 19.961176 0.000109 0.000054 0.000005 df H 29.952905 8.319605 19.935860 0.000047 -0.000046 -0.000090 df H 28.265094 9.463411 8.611704 0.000048 -0.000063 -0.000009 df H 29.545064 9.640857 5.469429 0.000054 -0.000047 0.000032 df H 26.453998 8.321021 5.991497 0.000006 -0.000053 0.000014 df H 34.120182 21.990894 8.762641 0.000097 -0.000115 0.000006 df H 31.430467 21.469711 6.740908 0.000016 -0.000118 -0.000022 df H 34.068726 19.327565 6.673072 -0.000044 -0.000043 -0.000040 df H 21.313827 14.832179 3.595505 0.000013 -0.000143 0.000000 df H 18.631610 16.205071 2.009435 -0.000017 -0.000092 0.000053 df H 19.599862 13.036340 1.283713 0.000121 -0.000047 0.000093 df H 18.315341 3.712957 8.524721 -0.000007 -0.000049 0.000105 df H 21.308796 2.145832 8.790066 -0.000077 0.000012 0.000061 df H 20.394651 3.575157 5.846704 -0.000066 0.000075 0.000071 df H 24.221242 4.688463 17.928298 0.000093 0.000069 0.000013 df H 21.879102 2.267651 17.550075 0.000144 0.000137 -0.000187 df H 22.195079 3.878555 20.524502 0.000076 0.000104 -0.000054 df H 20.071915 16.370063 24.484729 -0.000047 -0.000001 -0.000042 df H 20.220520 13.073388 25.261350 0.000041 0.000017 0.000036 df H 17.972108 14.172899 22.963775 0.000016 0.000011 -0.000009 df binding energy -20.8648560Ha -567.76186eV -13093.156kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6543358Ha Electrostatic = -1.4906472Ha Exchange-correlation = 7.3727555Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985506Ha ===================== Total DFT-D energy = -18979.0472660Ha Total Energy Binding E Time Iter Ef -18979.047266Ha -20.8648560Ha 16.8m 14 Df binding energy extrapolated to T=0K -20.8648560 Ha -567.76186 eV Evaluating last optimization step: Predicted energy change = -0.501E-04 Ha Actual energy change = -0.805E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.335467 9.761318 9.364661 2 S 6.756132 9.618319 11.191601 3 Au 8.950487 11.227398 4.664392 4 S 7.988453 12.338483 2.737838 5 Au 9.531401 12.890498 7.048533 6 Au 11.794631 14.454609 7.796413 7 Au 6.909913 13.642420 6.238156 8 Au 7.704782 8.144872 6.979077 9 Au 5.206064 9.348109 7.632570 10 Au 8.425559 5.503901 6.209871 11 Au 12.301394 11.884046 7.109842 12 Au 13.773974 10.609021 9.069644 13 Au 11.412941 13.562616 5.092258 14 Au 14.700639 10.895612 6.356388 15 Au 7.191888 11.068020 7.011608 16 S 3.635410 7.697173 8.399857 17 S 16.693051 9.858331 5.512575 18 Au 12.740552 8.952270 7.074392 19 Au 10.563777 11.472488 9.427526 20 S 11.176586 12.879966 11.295844 21 Au 11.627165 10.342745 4.704528 22 S 13.128506 10.695419 2.835933 23 Au 12.939003 6.195545 7.758459 24 S 10.875935 15.006773 3.222095 25 S 11.178624 16.621385 8.627787 26 Au 10.473250 7.046205 7.041469 27 S 15.111194 5.626099 8.601975 28 Au 12.410859 7.046276 5.057185 29 S 13.963132 6.809697 3.214484 30 S 15.085309 9.728093 10.896312 31 Au 8.586024 6.373606 8.955354 32 S 7.150128 5.674992 10.768580 33 S 6.549629 4.291525 5.317310 34 S 6.819984 15.900008 5.412251 35 Au 10.947221 8.694999 9.412145 36 S 11.806824 7.418884 11.273821 37 Au 9.523369 8.469868 4.649899 38 S 9.118132 7.028900 2.744836 39 Au 7.513136 12.999128 8.974078 40 Au 6.274585 9.438924 4.962191 41 S 5.359486 8.239015 3.072486 42 S 7.558511 14.568872 10.804752 43 Au 5.403922 6.664986 9.547563 44 Au 5.943815 6.273138 4.216240 45 Au 9.347976 15.598109 9.683237 46 Au 8.862959 15.462282 4.342945 47 Au 15.100882 7.687170 9.732125 48 Au 15.325901 8.321752 4.384506 49 Au 10.315922 5.296510 3.790973 50 S 11.584690 3.521687 4.686641 51 Au 11.030127 3.741687 6.967470 52 Au 11.157008 5.435667 10.190830 53 S 10.540216 3.371666 9.239979 54 Au 13.975737 12.620505 3.887399 55 S 14.898639 14.565112 4.846625 56 Au 14.920459 14.004564 7.131771 57 Au 13.251421 13.307625 10.278360 58 S 15.393503 13.813030 9.433217 59 Au 5.869969 12.145826 3.734140 60 S 3.678068 11.976998 4.581882 61 Au 4.089606 12.289038 6.879325 62 Au 5.391589 11.199263 10.106022 63 S 3.926152 12.791356 9.173851 64 Au 9.988524 9.991245 7.036833 65 C 3.545141 8.412975 3.306339 66 C 7.109478 3.181556 3.964310 67 C 2.601332 8.419526 9.736715 68 C 6.989828 3.864245 10.505709 69 C 2.228918 12.235349 9.614152 70 C 2.798328 13.511191 4.082159 71 C 7.965767 11.030326 1.444288 72 C 7.581981 10.587905 12.520403 73 C 6.091962 15.628214 10.479012 74 C 12.286059 17.087599 10.018287 75 C 11.937654 16.478136 3.515908 76 C 5.620774 16.021346 4.024252 77 C 12.024650 11.367970 1.526753 78 C 16.677918 14.582666 4.389851 79 C 15.755367 15.538154 9.950756 80 C 11.591339 11.668205 12.618406 81 C 16.744874 10.459888 10.602411 82 C 14.939146 4.377499 9.938867 83 C 14.720585 5.161420 3.498453 84 C 17.415341 10.880507 4.165980 85 C 10.290334 7.653143 1.471766 86 C 10.735799 1.970016 4.186877 87 C 11.812822 2.156395 9.770848 88 C 10.515011 7.643791 12.565470 89 H 3.048904 7.662738 2.677444 90 H 3.266018 9.423951 2.984996 91 H 3.265568 8.271394 4.356473 92 H 6.237091 2.927790 3.348295 93 H 7.503027 2.268828 4.428981 94 H 7.880374 3.660973 3.348925 95 H 3.198548 9.048462 10.407445 96 H 2.142268 7.596276 10.298927 97 H 1.814961 9.014349 9.255839 98 H 7.922126 3.399349 10.849255 99 H 6.829274 3.625205 9.448729 100 H 6.144179 3.508118 11.108156 101 H 2.146165 12.241843 10.708147 102 H 2.028661 11.233345 9.226290 103 H 1.523956 12.954682 9.179124 104 H 1.807799 13.491798 4.553163 105 H 2.694651 13.497767 2.989745 106 H 3.343469 14.403389 4.398861 107 H 7.613249 10.075204 1.849351 108 H 8.990668 10.928611 1.068792 109 H 7.305138 11.360836 0.633120 110 H 7.936165 11.554869 12.145720 111 H 8.428355 9.988520 12.877397 112 H 6.862510 10.736830 13.335759 113 H 6.211908 16.558390 11.049027 114 H 5.208216 15.080442 10.827662 115 H 5.990330 15.848732 9.411136 116 H 11.767753 17.831403 10.636912 117 H 13.184593 17.541553 9.581225 118 H 12.554470 16.214186 10.624720 119 H 11.925410 16.773414 4.570811 120 H 11.564218 17.298612 2.889719 121 H 12.960463 16.212055 3.222133 122 H 4.631557 16.208263 4.461340 123 H 5.611047 15.102083 3.426421 124 H 5.908723 16.874442 3.396745 125 H 11.413336 10.533931 1.161668 126 H 12.651702 11.749923 0.710963 127 H 11.383829 12.167189 1.915636 128 H 16.747814 14.639159 3.296546 129 H 17.189151 13.687825 4.753786 130 H 17.124524 15.476754 4.842993 131 H 14.987526 16.229682 9.595341 132 H 16.730348 15.812742 9.528939 133 H 15.798373 15.559524 11.046702 134 H 10.642688 11.309133 13.036269 135 H 12.163356 12.188421 13.397408 136 H 12.178316 10.831372 12.223125 137 H 16.702809 11.512254 10.908841 138 H 17.026409 10.396412 9.545571 139 H 17.469781 9.914886 11.220853 140 H 14.849763 3.394733 9.458268 141 H 14.060353 4.577657 10.562999 142 H 15.850395 4.402545 10.549603 143 H 14.957243 5.007822 4.557117 144 H 15.634574 5.101722 2.894297 145 H 13.998853 4.403295 3.170564 146 H 18.055623 11.637080 4.636990 147 H 16.632287 11.361282 3.567135 148 H 18.028393 10.227707 3.531238 149 H 11.278792 7.848851 1.902659 150 H 9.859424 8.575354 1.063347 151 H 10.371800 6.898534 0.679311 152 H 9.692061 1.964812 4.511088 153 H 11.276129 1.135525 4.651502 154 H 10.792385 1.891892 3.093943 155 H 12.817329 2.481028 9.487247 156 H 11.577922 1.199989 9.287100 157 H 11.745130 2.052443 10.861099 158 H 10.621600 8.662664 12.956761 159 H 10.700239 6.918139 13.367731 160 H 9.510430 7.499975 12.151907 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.527E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.200713 Norm of Displacement of Cartesian Coordinates: 0.155017 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 39 -18979.0472660 -0.0000805 0.000574 0.031876 Step 39 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.804581E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.574420E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.318757E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648492Ha -20.4660820Ha 1.52E-02 16.8m 1 Ef -18978.641297Ha -20.4588866Ha 1.18E-02 16.8m 2 Ef -18978.649511Ha -20.4671011Ha 2.45E-03 16.8m 3 Ef -18978.648849Ha -20.4664392Ha 1.18E-03 16.9m 4 Ef -18978.648759Ha -20.4663486Ha 8.27E-04 16.9m 5 Ef -18978.648720Ha -20.4663096Ha 5.52E-04 16.9m 6 Ef -18978.648720Ha -20.4663098Ha 9.08E-05 16.9m 7 Ef -18978.648740Ha -20.4663302Ha 3.88E-05 16.9m 8 Ef -18978.648744Ha -20.4663342Ha 1.79E-05 17.0m 9 Ef -18978.648746Ha -20.4663355Ha 1.09E-05 17.0m 10 Ef -18978.648747Ha -20.4663368Ha 5.52E-06 17.0m 11 Ef -18978.648748Ha -20.4663379Ha 2.04E-06 17.0m 12 Ef -18978.648748Ha -20.4663384Ha 9.13E-07 17.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16551Ha -4.504eV Energy of Lowest Unoccupied Molecular Orbital: -0.11438Ha -3.113eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.752784 18.444478 17.697793 -0.000052 0.002082 0.000187 df S 12.765632 18.179543 21.151265 -0.001205 -0.001773 -0.000585 df Au 16.915404 21.216004 8.806932 -0.001330 -0.001513 -0.000429 df S 15.090574 23.317923 5.167741 0.000252 0.001725 0.000499 df Au 18.012763 24.356248 13.315884 -0.000173 0.000031 0.000077 df Au 22.288332 27.314627 14.731305 -0.000733 -0.002428 0.001329 df Au 13.058496 25.783745 11.785573 0.002321 -0.002776 -0.001073 df Au 14.562767 15.395845 13.187850 -0.000029 0.000130 -0.000056 df Au 9.836779 17.669217 14.423400 0.002620 0.001107 0.001321 df Au 15.923590 10.403213 11.733396 0.001962 0.004175 -0.001253 df Au 23.245613 22.457024 13.432632 0.000383 -0.000194 0.000227 df Au 26.027261 20.051764 17.136949 0.003085 0.000300 0.000961 df Au 21.566869 25.628111 9.617396 0.001266 0.002776 -0.001064 df Au 27.780654 20.590095 12.010378 -0.003535 -0.000598 -0.001578 df Au 13.594095 20.917416 13.248958 -0.000611 -0.000009 0.000023 df S 6.871645 14.550340 15.884766 0.000310 -0.000145 0.000238 df S 31.542110 18.628219 10.410170 -0.000858 -0.000080 0.000026 df Au 24.074227 16.919101 13.366470 0.000043 0.000153 -0.000064 df Au 19.959316 21.682018 17.814742 0.002028 -0.000873 0.000384 df S 21.117524 24.338830 21.350913 -0.001024 0.001585 -0.000948 df Au 21.971479 19.541979 8.886766 -0.000593 0.001795 -0.000277 df S 24.812947 20.211958 5.359638 0.001442 -0.001700 0.001019 df Au 24.452506 11.705978 14.659422 -0.001733 0.001935 0.001330 df S 20.553203 28.356061 6.082548 -0.000462 0.000232 -0.000250 df S 21.131104 31.409101 16.306956 -0.000547 -0.000425 0.000195 df Au 19.794719 13.318428 13.303879 0.000118 -0.000974 0.000000 df S 28.555465 10.627129 16.265475 0.000014 0.000043 0.000038 df Au 23.457738 13.315506 9.555087 0.001776 -0.001754 -0.001395 df S 26.387381 12.865709 6.069736 0.000942 -0.000091 0.000187 df S 28.501913 18.384094 20.588923 0.000636 -0.000605 -0.000144 df Au 16.229410 12.044227 16.920079 -0.001895 -0.003365 0.001666 df S 13.519680 10.725502 20.348310 -0.000567 -0.000615 -0.000088 df S 12.378253 8.108685 10.045614 -0.000121 0.000546 -0.000254 df S 12.888856 30.048075 10.218219 0.000076 -0.000318 0.000101 df Au 20.689796 16.434467 17.786426 -0.001368 -0.001051 0.000491 df S 22.310297 14.021301 21.308261 0.001874 0.000083 -0.000853 df Au 17.994875 16.007435 8.781257 0.001923 -0.000273 -0.000320 df S 17.230015 13.279384 5.185024 -0.000836 0.000192 0.000349 df Au 14.197963 24.567956 16.955802 -0.001687 0.002784 0.001365 df Au 11.856905 17.840179 9.375613 -0.002780 -0.001036 -0.001593 df S 10.130921 15.569323 5.807865 -0.000424 -0.000619 0.000108 df S 14.285612 27.534421 20.414641 0.000009 0.000328 -0.000331 df Au 10.217169 12.597570 18.048093 0.000356 0.000269 -0.000181 df Au 11.232645 11.855835 7.968839 0.000453 0.000273 0.000143 df Au 17.668985 29.477743 18.297107 0.000237 0.000048 -0.000185 df Au 16.748612 29.217348 8.194550 0.000183 0.000020 -0.000038 df Au 28.533517 14.525610 18.397473 -0.000214 0.000479 0.000287 df Au 28.960160 15.724635 8.276048 -0.000322 -0.000139 -0.000025 df Au 19.489749 10.004906 7.162521 -0.000108 0.000043 -0.000191 df S 21.883976 6.654034 8.858968 0.000117 -0.000072 -0.000198 df Au 20.845524 7.065375 13.170706 -0.000139 0.000025 0.000187 df Au 21.090091 10.271807 19.258931 -0.001766 0.000355 0.000647 df S 19.926419 6.369004 17.465758 0.000803 0.000165 -0.000212 df Au 26.417029 23.849079 7.345140 -0.001921 0.001393 -0.001276 df S 28.157571 27.524072 9.157673 0.000642 -0.000697 0.000520 df Au 28.189653 26.465762 13.476534 -0.000020 -0.000236 -0.000285 df Au 25.036006 25.156723 19.428860 0.000235 -0.001331 0.000658 df S 29.080668 26.106871 17.825226 -0.000355 0.000606 0.000048 df Au 11.089314 22.958098 7.055323 0.000381 -0.001740 -0.000328 df S 6.950045 22.634102 8.664014 0.000181 0.000603 0.000216 df Au 7.732903 23.223276 13.005483 0.000171 0.000188 0.000121 df Au 10.184507 21.162369 19.098160 0.001145 0.001303 0.000635 df S 7.416832 24.174377 17.339925 -0.000234 -0.000780 -0.000595 df Au 18.877029 18.880949 13.294065 -0.000160 -0.000033 0.000181 df C 6.701288 15.902263 6.242808 0.000097 0.000075 0.000079 df C 13.435925 6.015152 7.486194 0.000582 -0.000110 0.000042 df C 4.924661 15.917942 18.414165 0.000064 0.000518 -0.000101 df C 13.217359 7.303431 19.851373 0.000371 0.000312 -0.000190 df C 4.209978 23.114172 18.158077 -0.000340 -0.000105 0.000175 df C 5.287292 25.535849 7.731698 0.000007 0.000426 -0.000309 df C 15.047333 20.844307 2.726381 0.000143 0.000007 0.000203 df C 14.323386 20.019501 23.658019 -0.000406 0.000150 0.000128 df C 11.513035 29.533120 19.797600 -0.000270 -0.000525 -0.000156 df C 23.220472 32.287934 18.936905 0.000469 -0.000191 -0.000105 df C 22.559231 31.136981 6.637140 0.000251 -0.000145 0.000321 df C 10.616525 30.274363 7.601466 -0.000503 -0.000554 0.000078 df C 22.727074 21.481364 2.884923 -0.000129 0.000310 0.000055 df C 31.523054 27.551551 8.308173 0.000057 0.000253 -0.000346 df C 29.767655 29.369007 18.792739 0.000358 -0.000066 0.000086 df C 21.906083 22.043605 23.843799 -0.000034 -0.000232 -0.000024 df C 31.637813 19.767922 20.034380 -0.000317 0.000291 -0.000165 df C 28.223559 8.272594 18.792932 -0.000191 0.000114 0.000078 df C 27.819486 9.750214 6.607381 -0.000180 0.000328 0.000046 df C 32.912748 20.562674 7.872546 0.000064 0.000441 0.000108 df C 19.448186 14.451930 2.781237 -0.000298 0.000253 0.000046 df C 20.275359 3.721685 7.926423 0.000048 0.000031 -0.000009 df C 22.334270 4.075734 18.465584 0.000014 -0.000288 0.000106 df C 19.861089 14.439143 23.742602 -0.000106 -0.000309 -0.000016 df H 5.764635 14.490639 5.046335 -0.000014 0.000032 -0.000054 df H 6.178337 17.815933 5.642388 -0.000055 -0.000119 -0.000067 df H 6.169115 15.627299 8.225238 0.000028 0.000015 0.000033 df H 11.789267 5.545202 6.315136 -0.000047 -0.000094 0.000018 df H 14.168849 4.284135 8.361162 -0.000186 -0.000059 0.000002 df H 14.899684 6.918867 6.330247 -0.000204 0.000112 -0.000120 df H 6.054530 17.113855 19.673677 0.000058 -0.000255 0.000149 df H 4.066832 14.362965 19.485866 -0.000086 -0.000041 0.000011 df H 3.430077 17.032584 17.508254 -0.000002 -0.000172 -0.000020 df H 14.978792 6.425861 20.502556 -0.000068 -0.000012 0.000157 df H 12.915875 6.851678 17.853688 -0.000094 -0.000024 0.000018 df H 11.618532 6.629735 20.988360 -0.000052 -0.000090 0.000006 df H 4.045705 23.110400 20.225013 0.000070 -0.000103 -0.000069 df H 3.835904 21.225237 17.410842 -0.000056 0.000018 -0.000060 df H 2.876205 24.475387 17.341216 -0.000034 -0.000059 -0.000080 df H 3.413083 25.493552 8.617220 0.000049 0.000122 0.000156 df H 5.094275 25.524453 5.666845 -0.000071 -0.000055 0.000083 df H 6.313419 27.219517 8.343782 0.000011 0.000011 0.000075 df H 14.379404 19.039745 3.491330 -0.000191 0.000000 -0.000114 df H 16.985160 20.649549 2.019776 -0.000004 -0.000029 0.000047 df H 13.802980 21.468444 1.189804 -0.000059 -0.000020 -0.000068 df H 14.997279 21.843077 22.944320 0.000144 -0.000053 -0.000007 df H 15.921731 18.888686 24.339266 0.000203 0.000109 -0.000123 df H 12.962009 20.308886 25.195607 0.000048 -0.000144 0.000034 df H 11.736554 31.291929 20.874169 0.000011 0.000138 -0.000044 df H 9.844093 28.496716 20.456563 0.000110 0.000128 0.000204 df H 11.322410 29.950968 17.779681 0.000144 0.000104 0.000037 df H 22.234663 33.684278 20.111929 -0.000055 -0.000026 0.000109 df H 24.914257 33.157538 18.115046 -0.000164 0.000195 -0.000006 df H 23.734230 30.635258 20.076988 -0.000155 0.000030 0.000066 df H 22.537681 31.694716 8.630599 -0.000131 0.000124 -0.000058 df H 21.852982 32.687596 5.454249 0.000019 0.000065 -0.000037 df H 24.491308 30.634413 6.079203 -0.000086 0.000031 -0.000101 df H 8.747797 30.617757 8.432493 0.000156 0.000362 0.000002 df H 10.603556 28.541210 6.465555 0.000158 0.000082 -0.000072 df H 11.150518 31.893183 6.419513 0.000048 0.000041 -0.000134 df H 21.565478 19.906287 2.203271 0.000049 -0.000019 -0.000035 df H 23.912072 22.192789 1.338502 0.000014 -0.000023 -0.000041 df H 21.521248 22.998379 3.614760 -0.000045 -0.000014 0.000020 df H 31.664950 27.645530 6.242125 0.000001 -0.000186 0.000093 df H 32.488027 25.867191 9.013036 0.000117 0.000046 0.000178 df H 32.363896 29.247407 9.155921 0.000067 -0.000150 0.000145 df H 28.328012 30.678145 18.100690 -0.000055 0.000171 0.000028 df H 31.619134 29.876294 18.008534 -0.000098 0.000061 -0.000019 df H 29.834079 29.422010 20.863996 -0.000302 0.000087 -0.000068 df H 20.114430 21.365522 24.636669 -0.000003 0.000018 0.000039 df H 22.992796 23.021361 25.315057 0.000098 -0.000005 0.000037 df H 23.009379 20.460850 23.090943 0.000089 0.000044 0.000092 df H 31.558588 21.754300 20.620823 0.000023 -0.000093 0.000102 df H 32.167577 19.654702 18.036173 0.000087 -0.000213 0.000015 df H 33.009637 18.734496 21.197849 0.000089 0.000018 0.000033 df H 28.069485 6.412279 17.888138 0.000040 -0.000074 -0.000004 df H 26.553237 8.644631 19.961010 0.000074 -0.000007 -0.000026 df H 29.937226 8.328773 19.959239 0.000047 -0.000073 -0.000090 df H 28.271798 9.463015 8.607202 0.000032 -0.000046 -0.000014 df H 29.542941 9.635586 5.460164 0.000024 -0.000050 -0.000018 df H 26.453220 8.317396 5.993138 0.000004 -0.000089 0.000009 df H 34.112720 21.997054 8.768109 0.000026 -0.000107 0.000011 df H 31.436728 21.465813 6.731351 0.000012 -0.000144 -0.000101 df H 34.081762 19.332282 6.679398 -0.000046 -0.000056 -0.000106 df H 21.316200 14.821887 3.595502 0.000055 -0.000137 -0.000055 df H 18.637956 16.194275 2.003545 0.000011 -0.000055 0.000013 df H 19.604055 13.023798 1.285673 0.000187 -0.000047 0.000029 df H 18.305365 3.712375 8.547400 -0.000078 -0.000060 0.000079 df H 21.300437 2.145348 8.800879 -0.000056 -0.000007 0.000001 df H 20.371280 3.569323 5.860593 -0.000147 0.000003 0.000020 df H 24.231459 4.687850 17.924040 0.000134 0.000031 -0.000002 df H 21.888502 2.266633 17.555399 0.000137 0.000084 -0.000146 df H 22.211433 3.879878 20.526333 0.000073 0.000027 -0.000041 df H 20.061138 16.362030 24.489785 -0.000095 0.000060 -0.000019 df H 20.204902 13.062219 25.254849 0.000049 0.000031 0.000038 df H 17.964709 14.173120 22.954319 0.000006 0.000090 0.000009 df binding energy -20.8649417Ha -567.76419eV -13093.210kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6767000Ha Electrostatic = -1.4684923Ha Exchange-correlation = 7.3729316Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986033Ha ===================== Total DFT-D energy = -18979.0473518Ha Total Energy Binding E Time Iter Ef -18979.047352Ha -20.8649417Ha 17.2m 14 Df binding energy extrapolated to T=0K -20.8649417 Ha -567.76419 eV Evaluating last optimization step: Predicted energy change = -0.527E-04 Ha Actual energy change = -0.858E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.336014 9.760398 9.365269 2 S 6.755281 9.620200 11.192767 3 Au 8.951246 11.227026 4.660428 4 S 7.985588 12.339313 2.734651 5 Au 9.531944 12.888771 7.046462 6 Au 11.794477 14.454278 7.795471 7 Au 6.910259 13.644170 6.236656 8 Au 7.706284 8.147130 6.978710 9 Au 5.205399 9.350147 7.632535 10 Au 8.426401 5.505143 6.209046 11 Au 12.301049 11.883745 7.108243 12 Au 13.773033 10.610937 9.068483 13 Au 11.412696 13.561812 5.089307 14 Au 14.700889 10.895809 6.355618 15 Au 7.193685 11.069020 7.011047 16 S 3.636318 7.699708 8.405856 17 S 16.691366 9.857629 5.508825 18 Au 12.739533 8.953203 7.073231 19 Au 10.562015 11.473630 9.427156 20 S 11.174913 12.879554 11.298417 21 Au 11.626806 10.341170 4.702674 22 S 13.130446 10.695707 2.836198 23 Au 12.939709 6.194537 7.757432 24 S 10.876286 15.005382 3.218746 25 S 11.182099 16.620981 8.629270 26 Au 10.474914 7.047808 7.040109 27 S 15.110901 5.623634 8.607319 28 Au 12.413300 7.046262 5.056334 29 S 13.963601 6.808240 3.211966 30 S 15.082563 9.728444 10.895189 31 Au 8.588234 6.373530 8.953720 32 S 7.154307 5.675691 10.767862 33 S 6.550289 4.290931 5.315910 34 S 6.820489 15.900756 5.407249 35 Au 10.948569 8.696746 9.412171 36 S 11.806101 7.419753 11.275846 37 Au 9.522478 8.470770 4.646841 38 S 9.117731 7.027147 2.743797 39 Au 7.513239 13.000803 8.972624 40 Au 6.274404 9.440616 4.961361 41 S 5.361052 8.238931 3.073390 42 S 7.559620 14.570588 10.802963 43 Au 5.406693 6.666347 9.550640 44 Au 5.944060 6.273837 4.216928 45 Au 9.350024 15.598950 9.682412 46 Au 8.862984 15.461155 4.336369 47 Au 15.099287 7.686622 9.735523 48 Au 15.325056 8.321119 4.379496 49 Au 10.313531 5.294368 3.790243 50 S 11.580502 3.521163 4.687964 51 Au 11.030976 3.738836 6.969637 52 Au 11.160396 5.435606 10.191388 53 S 10.544607 3.370332 9.242481 54 Au 13.979290 12.620389 3.886880 55 S 14.900345 14.565111 4.846032 56 Au 14.917322 14.005078 7.131475 57 Au 13.248484 13.312364 10.281310 58 S 15.388827 13.815161 9.432703 59 Au 5.868212 12.148902 3.733516 60 S 3.677805 11.977451 4.584799 61 Au 4.092076 12.289228 6.882205 62 Au 5.389409 11.198643 10.106311 63 S 3.924818 12.792530 9.175893 64 Au 9.989294 9.991368 7.034916 65 C 3.546169 8.415115 3.303552 66 C 7.109985 3.183081 3.961523 67 C 2.606018 8.423412 9.744356 68 C 6.994325 3.864809 10.504894 69 C 2.227825 12.231493 9.608841 70 C 2.797915 13.512990 4.091438 71 C 7.962706 11.030332 1.442739 72 C 7.579609 10.593864 12.519284 73 C 6.092436 15.628254 10.476439 74 C 12.287745 17.086039 10.020978 75 C 11.937831 16.476981 3.512223 76 C 5.618023 16.020503 4.022522 77 C 12.026650 11.367448 1.526635 78 C 16.681282 14.579653 4.396496 79 C 15.752365 15.541409 9.944689 80 C 11.592200 11.664973 12.617595 81 C 16.742009 10.460734 10.601737 82 C 14.935264 4.377668 9.944791 83 C 14.721438 5.159591 3.496475 84 C 17.416676 10.881299 4.165972 85 C 10.291537 7.647632 1.471767 86 C 10.729258 1.969431 4.194482 87 C 11.818787 2.156786 9.771566 88 C 10.510036 7.640865 12.564044 89 H 3.050514 7.668116 2.670405 90 H 3.269435 9.427786 2.985823 91 H 3.264555 8.269610 4.352608 92 H 6.238611 2.934395 3.341826 93 H 7.497832 2.267067 4.424536 94 H 7.884573 3.661307 3.349822 95 H 3.203919 9.056262 10.410862 96 H 2.152075 7.600554 10.311476 97 H 1.815119 9.013255 9.264969 98 H 7.926436 3.400419 10.849485 99 H 6.834787 3.625752 9.447765 100 H 6.148262 3.508305 11.106562 101 H 2.140895 12.229497 10.702616 102 H 2.029873 11.231912 9.213421 103 H 1.522022 12.951817 9.176576 104 H 1.806126 13.490607 4.560036 105 H 2.695774 13.506959 2.998765 106 H 3.340918 14.403948 4.415339 107 H 7.609253 10.075399 1.847532 108 H 8.988159 10.927271 1.068819 109 H 7.304222 11.360612 0.629617 110 H 7.936218 11.558858 12.141611 111 H 8.425417 9.995462 12.879785 112 H 6.859200 10.747000 13.332941 113 H 6.210717 16.558976 11.046134 114 H 5.209270 15.079813 10.825147 115 H 5.991561 15.849370 9.408602 116 H 11.766077 17.824952 10.642774 117 H 13.184057 17.546213 9.586069 118 H 12.559614 16.211480 10.624284 119 H 11.926427 16.772122 4.567116 120 H 11.564100 17.297531 2.886264 121 H 12.960242 16.211033 3.216976 122 H 4.629135 16.202219 4.462283 123 H 5.611160 15.103358 3.421425 124 H 5.900600 16.877146 3.397060 125 H 11.411959 10.533954 1.165921 126 H 12.653723 11.743918 0.708305 127 H 11.388554 12.170218 1.912849 128 H 16.756370 14.629384 3.303190 129 H 17.191924 13.688328 4.769493 130 H 17.126236 15.477061 4.845105 131 H 14.990538 16.234175 9.578473 132 H 16.732125 15.809854 9.529706 133 H 15.787515 15.569457 11.040751 134 H 10.644098 11.306148 13.037164 135 H 12.167264 12.182380 13.396151 136 H 12.176039 10.827416 12.219201 137 H 16.700086 11.511880 10.912069 138 H 17.022349 10.400820 9.544332 139 H 17.467948 9.913868 11.217418 140 H 14.853732 3.393232 9.465995 141 H 14.051368 4.574541 10.562912 142 H 15.842097 4.407397 10.561974 143 H 14.960791 5.007612 4.554735 144 H 15.633451 5.098933 2.889394 145 H 13.998441 4.401377 3.171432 146 H 18.051674 11.640340 4.639883 147 H 16.635600 11.359219 3.562077 148 H 18.035292 10.230203 3.534585 149 H 11.280047 7.843405 1.902658 150 H 9.862782 8.569641 1.060230 151 H 10.374019 6.891897 0.680349 152 H 9.686782 1.964504 4.523089 153 H 11.271706 1.135269 4.657225 154 H 10.780017 1.888804 3.101292 155 H 12.822736 2.480703 9.484994 156 H 11.582896 1.199451 9.289917 157 H 11.753784 2.053143 10.862068 158 H 10.615897 8.658413 12.959436 159 H 10.691974 6.912229 13.364291 160 H 9.506515 7.500092 12.146902 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.538E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.223839 Norm of Displacement of Cartesian Coordinates: 0.157285 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 40 -18979.0473518 -0.0000858 0.000594 0.033952 Step 40 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.857573E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.594238E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.339520E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648562Ha -20.4661523Ha 1.52E-02 17.2m 1 Ef -18978.641378Ha -20.4589682Ha 1.18E-02 17.2m 2 Ef -18978.649588Ha -20.4671776Ha 2.44E-03 17.3m 3 Ef -18978.648936Ha -20.4665258Ha 1.17E-03 17.3m 4 Ef -18978.648846Ha -20.4664362Ha 8.19E-04 17.3m 5 Ef -18978.648809Ha -20.4663989Ha 5.53E-04 17.3m 6 Ef -18978.648809Ha -20.4663989Ha 9.07E-05 17.3m 7 Ef -18978.648829Ha -20.4664193Ha 3.86E-05 17.4m 8 Ef -18978.648833Ha -20.4664233Ha 1.79E-05 17.4m 9 Ef -18978.648835Ha -20.4664246Ha 1.09E-05 17.4m 10 Ef -18978.648836Ha -20.4664259Ha 5.31E-06 17.4m 11 Ef -18978.648837Ha -20.4664270Ha 2.02E-06 17.4m 12 Ef -18978.648837Ha -20.4664274Ha 9.10E-07 17.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16560Ha -4.506eV Energy of Lowest Unoccupied Molecular Orbital: -0.11444Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.755070 18.442251 17.698391 0.000045 0.002026 0.000104 df S 12.767073 18.182690 21.154194 -0.001227 -0.001694 -0.000375 df Au 16.917431 21.216140 8.798673 -0.001134 -0.001680 -0.000360 df S 15.085275 23.320870 5.160744 0.000255 0.001676 0.000140 df Au 18.013983 24.352416 13.311247 -0.000111 -0.000126 0.000048 df Au 22.287579 27.313839 14.729544 -0.000759 -0.002390 0.001400 df Au 13.059297 25.786961 11.783468 0.002284 -0.002710 -0.001070 df Au 14.566736 15.400105 13.187443 0.000114 0.000232 -0.000010 df Au 9.837139 17.671730 14.424309 0.002498 0.001136 0.001364 df Au 15.923816 10.404627 11.731677 0.002070 0.004174 -0.001258 df Au 23.245049 22.456939 13.428438 0.000384 -0.000248 0.000307 df Au 26.025252 20.055966 17.134895 0.003152 0.000305 0.001017 df Au 21.565260 25.626724 9.610838 0.001174 0.002784 -0.001260 df Au 27.781379 20.589846 12.008836 -0.003608 -0.000565 -0.001528 df Au 13.598158 20.918916 13.247831 -0.000430 -0.000001 0.000105 df S 6.870719 14.555004 15.894103 0.000040 -0.000092 0.000256 df S 31.542698 18.626808 10.405503 -0.000607 0.000100 -0.000120 df Au 24.072518 16.920791 13.363880 -0.000124 0.000228 -0.000112 df Au 19.956815 21.684649 17.813038 0.001902 -0.001016 0.000286 df S 21.114242 24.336615 21.357611 -0.001035 0.001571 -0.000688 df Au 21.971143 19.538389 8.882031 -0.000741 0.001667 -0.000192 df S 24.817934 20.212489 5.359255 0.001380 -0.001658 0.000900 df Au 24.452210 11.704981 14.656488 -0.001979 0.001943 0.001204 df S 20.552205 28.352819 6.075967 -0.000494 0.000270 -0.000094 df S 21.139627 31.410163 16.307881 -0.000304 -0.000370 0.000283 df Au 19.796803 13.321756 13.300205 0.000259 -0.000898 0.000067 df S 28.553678 10.621638 16.273492 0.000173 -0.000371 0.000226 df Au 23.461497 13.315803 9.552563 0.001803 -0.001685 -0.001388 df S 26.387134 12.864428 6.064494 0.000931 0.000125 0.000224 df S 28.494989 18.385147 20.586932 0.000508 -0.000677 -0.000256 df Au 16.233572 12.043352 16.916451 -0.001951 -0.003403 0.001701 df S 13.527184 10.726702 20.345975 -0.000458 -0.000485 -0.000151 df S 12.378105 8.102591 10.045634 -0.000183 0.000213 -0.000338 df S 12.887747 30.050728 10.211068 -0.000183 -0.000165 0.000015 df Au 20.694218 16.438256 17.785227 -0.001385 -0.000885 0.000351 df S 22.310804 14.025036 21.312912 0.001974 0.000134 -0.000563 df Au 17.992519 16.009254 8.774606 0.001933 -0.000081 -0.000323 df S 17.228028 13.275265 5.182201 -0.000783 0.000193 0.000216 df Au 14.199267 24.570500 16.953543 -0.001710 0.002788 0.001386 df Au 11.856556 17.841817 9.374705 -0.002836 -0.001148 -0.001822 df S 10.133399 15.567361 5.811265 -0.000284 -0.000635 0.000277 df S 14.289628 27.536502 20.412653 -0.000065 0.000327 -0.000270 df Au 10.219949 12.601658 18.055102 0.000448 0.000209 -0.000047 df Au 11.232469 11.853435 7.971824 0.000416 0.000415 0.000071 df Au 17.675214 29.479437 18.296603 0.000275 0.000070 -0.000176 df Au 16.746289 29.215357 8.182666 0.000400 -0.000102 -0.000212 df Au 28.529274 14.524675 18.401043 -0.000196 0.000659 0.000454 df Au 28.960235 15.724884 8.266992 -0.000494 -0.000245 -0.000167 df Au 19.485037 10.001265 7.162857 -0.000055 -0.000110 -0.000248 df S 21.875768 6.652259 8.862052 -0.000069 0.000081 -0.000227 df Au 20.847593 7.058689 13.175509 -0.000144 -0.000181 0.000128 df Au 21.097878 10.273391 19.259424 -0.001676 0.000272 0.000561 df S 19.935086 6.366707 17.471855 0.000869 -0.000040 -0.000209 df Au 26.424377 23.849021 7.345985 -0.001697 0.001420 -0.001202 df S 28.162834 27.525147 9.157417 0.000662 -0.000621 0.000453 df Au 28.187200 26.469295 13.477551 0.000073 -0.000155 -0.000097 df Au 25.030524 25.164905 19.433527 0.000338 -0.001101 0.000648 df S 29.073405 26.111738 17.825792 -0.000384 0.000567 -0.000084 df Au 11.085164 22.964819 7.054937 0.000283 -0.001503 -0.000303 df S 6.946934 22.634848 8.668134 -0.000043 0.000604 0.000086 df Au 7.731423 23.224388 13.010948 0.000070 0.000226 0.000238 df Au 10.182076 21.159911 19.097425 0.001060 0.001111 0.000599 df S 7.413090 24.175920 17.345756 -0.000423 -0.000667 -0.000492 df Au 18.879153 18.881286 13.289544 -0.000057 -0.000058 0.000090 df C 6.702497 15.902787 6.239969 -0.000096 0.000108 -0.000009 df C 13.435743 6.014091 7.483233 0.000411 0.000013 0.000135 df C 4.927946 15.924228 18.424764 0.000144 0.000403 -0.000195 df C 13.220913 7.304211 19.848096 0.000244 0.000140 -0.000108 df C 4.207860 23.106953 18.152849 0.000071 -0.000066 -0.000004 df C 5.284912 25.538307 7.745348 0.000314 0.000173 -0.000111 df C 15.043845 20.847849 2.720126 -0.000024 0.000102 0.000300 df C 14.319859 20.030114 23.657933 -0.000455 0.000086 0.000069 df C 11.517448 29.535086 19.795045 -0.000214 -0.000557 -0.000116 df C 23.225346 32.287107 18.940039 0.000283 -0.000159 -0.000231 df C 22.557580 31.134640 6.627970 0.000135 -0.000033 0.000294 df C 10.608526 30.275532 7.601769 -0.000323 -0.000456 0.000131 df C 22.736092 21.477677 2.879570 -0.000027 0.000277 0.000021 df C 31.530079 27.546188 8.317316 -0.000148 -0.000090 -0.000166 df C 29.761965 29.376115 18.783068 0.000040 -0.000214 -0.000016 df C 21.905788 22.035535 23.843487 0.000131 -0.000034 0.000028 df C 31.631925 19.768940 20.035718 -0.000211 0.000230 -0.000107 df C 28.215114 8.273916 18.803873 -0.000062 0.000375 -0.000136 df C 27.821444 9.747905 6.600694 0.000013 0.000067 0.000112 df C 32.919866 20.563076 7.875066 0.000131 0.000234 0.000294 df C 19.449583 14.439794 2.779788 -0.000385 -0.000056 0.000353 df C 20.261918 3.720761 7.939241 0.000129 0.000232 0.000287 df C 22.345510 4.077588 18.470025 -0.000011 0.000108 -0.000042 df C 19.856609 14.436583 23.743340 -0.000111 -0.000363 -0.000009 df H 5.767518 14.496792 5.035730 0.000017 0.000048 -0.000051 df H 6.183580 17.819927 5.647404 -0.000026 -0.000112 -0.000016 df H 6.166877 15.619650 8.220302 0.000053 -0.000010 0.000030 df H 11.792140 5.554104 6.303894 -0.000046 -0.000128 -0.000006 df H 14.159258 4.277378 8.354919 -0.000129 -0.000031 -0.000001 df H 14.908302 6.915329 6.336336 -0.000127 0.000082 -0.000096 df H 6.057227 17.130343 19.675261 0.000054 -0.000207 0.000146 df H 4.080622 14.370004 19.505953 -0.000110 -0.000035 0.000005 df H 3.425118 17.029200 17.520638 0.000003 -0.000155 -0.000008 df H 14.982159 6.425708 20.498417 -0.000055 0.000013 0.000109 df H 12.920243 6.854049 17.849921 -0.000034 -0.000018 0.000001 df H 11.621519 6.631636 20.984641 -0.000033 -0.000074 -0.000014 df H 4.037683 23.083490 20.219444 -0.000043 -0.000101 -0.000013 df H 3.836106 21.224243 17.388432 -0.000075 0.000033 -0.000052 df H 2.872347 24.472704 17.346051 -0.000093 -0.000076 -0.000047 df H 3.405700 25.489351 8.620405 -0.000009 0.000163 0.000088 df H 5.100704 25.542886 5.679440 -0.000178 -0.000020 0.000037 df H 6.304916 27.219856 8.373664 -0.000007 0.000044 0.000080 df H 14.375233 19.042895 3.483548 -0.000090 -0.000017 -0.000098 df H 16.983286 20.652002 2.017612 0.000019 -0.000044 0.000033 df H 13.804582 21.473044 1.179861 0.000022 0.000023 -0.000110 df H 14.998359 21.850156 22.939348 0.000141 -0.000033 0.000003 df H 15.914519 18.899955 24.349306 0.000216 0.000094 -0.000078 df H 12.953859 20.328649 25.189636 0.000040 -0.000097 0.000006 df H 11.738207 31.293021 20.873611 -0.000010 0.000158 -0.000063 df H 9.848404 28.496788 20.450758 0.000127 0.000109 0.000187 df H 11.328359 29.955301 17.777404 0.000128 0.000118 0.000031 df H 22.234216 33.675204 20.120305 -0.000066 -0.000045 0.000126 df H 24.916155 33.166037 18.122091 -0.000167 0.000195 0.000016 df H 23.746261 30.632281 20.073970 -0.000085 -0.000003 0.000045 df H 22.538709 31.691723 8.621594 -0.000090 0.000067 -0.000056 df H 21.850287 32.684809 5.445311 0.000049 0.000036 -0.000053 df H 24.489161 30.631966 6.068024 -0.000067 0.000018 -0.000101 df H 8.739856 30.603254 8.439127 0.000101 0.000243 0.000011 df H 10.601054 28.547103 6.458514 0.000116 0.000071 -0.000050 df H 11.129396 31.903067 6.425836 0.000025 0.000078 -0.000112 df H 21.568457 19.903466 2.206258 0.000007 -0.000027 0.000001 df H 23.923910 22.176947 1.329852 0.000032 -0.000015 -0.000020 df H 21.535198 23.002777 3.600930 -0.000089 -0.000025 -0.000013 df H 31.678903 27.625714 6.250945 0.000044 -0.000079 0.000050 df H 32.494713 25.869225 9.039203 0.000138 0.000094 0.000195 df H 32.368173 29.250398 9.151968 0.000125 -0.000032 0.000048 df H 28.335276 30.686467 18.066738 -0.000047 0.000151 -0.000029 df H 31.624105 29.870678 18.015262 -0.000002 0.000082 0.000039 df H 29.811357 29.442517 20.854527 -0.000142 0.000144 -0.000030 df H 20.114476 21.357897 24.637862 -0.000026 -0.000047 0.000006 df H 22.997036 23.007523 25.314862 0.000051 -0.000018 0.000024 df H 23.002668 20.451458 23.084064 -0.000021 -0.000033 0.000067 df H 31.552872 21.753127 20.629494 -0.000007 -0.000100 0.000072 df H 32.159812 19.664630 18.036482 0.000057 -0.000141 -0.000009 df H 33.004282 18.730849 21.194286 0.000098 0.000019 0.000013 df H 28.077872 6.409824 17.904008 -0.000007 -0.000102 0.000015 df H 26.533760 8.639590 19.958718 0.000024 -0.000061 -0.000040 df H 29.918771 8.341809 19.984432 0.000032 -0.000065 -0.000056 df H 28.278671 9.462893 8.599622 0.000007 -0.000006 -0.000016 df H 29.541073 9.633615 5.447779 -0.000019 -0.000031 -0.000062 df H 26.452936 8.315502 5.990514 -0.000000 -0.000078 -0.000003 df H 34.106872 22.004590 8.776204 -0.000058 -0.000042 0.000009 df H 31.448013 21.459451 6.722814 -0.000003 -0.000107 -0.000124 df H 34.102590 19.336612 6.691135 -0.000036 -0.000054 -0.000127 df H 21.317507 14.810657 3.594051 0.000072 -0.000059 -0.000078 df H 18.643403 16.181908 1.996307 0.000033 0.000005 -0.000037 df H 19.605344 13.009495 1.286155 0.000167 -0.000021 -0.000034 df H 18.293929 3.713135 8.566856 -0.000128 -0.000049 0.000034 df H 21.289577 2.144132 8.810195 -0.000023 -0.000031 -0.000071 df H 20.348845 3.564395 5.872990 -0.000201 -0.000073 -0.000039 df H 24.241571 4.688255 17.923185 0.000127 0.000006 -0.000009 df H 21.897978 2.265844 17.565372 0.000106 -0.000001 -0.000068 df H 22.226726 3.883000 20.531288 0.000041 -0.000088 -0.000025 df H 20.058708 16.355812 24.499856 -0.000094 0.000083 0.000005 df H 20.194670 13.052013 25.249765 0.000052 0.000027 0.000023 df H 17.961271 14.177726 22.950162 -0.000000 0.000105 0.000022 df binding energy -20.8650274Ha -567.76652eV -13093.264kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6738453Ha Electrostatic = -1.4703450Ha Exchange-correlation = 7.3718405Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985999Ha ===================== Total DFT-D energy = -18979.0474374Ha Total Energy Binding E Time Iter Ef -18979.047437Ha -20.8650274Ha 17.6m 14 Df binding energy extrapolated to T=0K -20.8650274 Ha -567.76652 eV Evaluating last optimization step: Predicted energy change = -0.538E-04 Ha Actual energy change = -0.856E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.337224 9.759219 9.365585 2 S 6.756044 9.621865 11.194318 3 Au 8.952319 11.227098 4.656057 4 S 7.982784 12.340873 2.730948 5 Au 9.532589 12.886744 7.044009 6 Au 11.794079 14.453861 7.794539 7 Au 6.910682 13.645872 6.235543 8 Au 7.708385 8.149385 6.978494 9 Au 5.205590 9.351477 7.633015 10 Au 8.426521 5.505892 6.208136 11 Au 12.300750 11.883700 7.106024 12 Au 13.771970 10.613160 9.067396 13 Au 11.411844 13.561078 5.085836 14 Au 14.701273 10.895677 6.354803 15 Au 7.195835 11.069814 7.010451 16 S 3.635828 7.702177 8.410797 17 S 16.691677 9.856882 5.506355 18 Au 12.738628 8.954097 7.071861 19 Au 10.560692 11.475022 9.426254 20 S 11.173176 12.878382 11.301961 21 Au 11.626628 10.339270 4.700168 22 S 13.133085 10.695988 2.835996 23 Au 12.939552 6.194009 7.755880 24 S 10.875759 15.003666 3.215263 25 S 11.186609 16.621543 8.629759 26 Au 10.476017 7.049570 7.038165 27 S 15.109956 5.620729 8.611561 28 Au 12.415289 7.046420 5.054999 29 S 13.963470 6.807562 3.209192 30 S 15.078899 9.729001 10.894135 31 Au 8.590436 6.373067 8.951800 32 S 7.158278 5.676326 10.766626 33 S 6.550211 4.287707 5.315921 34 S 6.819902 15.902160 5.403465 35 Au 10.950909 8.698750 9.411537 36 S 11.806369 7.421730 11.278307 37 Au 9.521231 8.471732 4.643321 38 S 9.116680 7.024968 2.742302 39 Au 7.513929 13.002149 8.971428 40 Au 6.274219 9.441483 4.960880 41 S 5.362364 8.237893 3.075189 42 S 7.561745 14.571689 10.801911 43 Au 5.408164 6.668510 9.554349 44 Au 5.943967 6.272568 4.218507 45 Au 9.353320 15.599846 9.682146 46 Au 8.861754 15.460101 4.330080 47 Au 15.097041 7.686127 9.737413 48 Au 15.325097 8.321250 4.374704 49 Au 10.311038 5.292441 3.790420 50 S 11.576158 3.520224 4.689596 51 Au 11.032071 3.735297 6.972179 52 Au 11.164516 5.436445 10.191648 53 S 10.549193 3.369117 9.245708 54 Au 13.983178 12.620359 3.887328 55 S 14.903130 14.565680 4.845897 56 Au 14.916024 14.006948 7.132013 57 Au 13.245583 13.316694 10.283780 58 S 15.384983 13.817737 9.433003 59 Au 5.866016 12.152459 3.733312 60 S 3.676159 11.977846 4.586979 61 Au 4.091293 12.289817 6.885097 62 Au 5.388123 11.197342 10.105922 63 S 3.922838 12.793346 9.178979 64 Au 9.990418 9.991547 7.032524 65 C 3.546809 8.415392 3.302049 66 C 7.109889 3.182520 3.959956 67 C 2.607757 8.426739 9.749965 68 C 6.996206 3.865222 10.503160 69 C 2.226704 12.227673 9.606074 70 C 2.796655 13.514290 4.098662 71 C 7.960860 11.032207 1.439429 72 C 7.577743 10.599480 12.519239 73 C 6.094771 15.629294 10.475087 74 C 12.290324 17.085601 10.022637 75 C 11.936958 16.475742 3.507370 76 C 5.613790 16.021122 4.022683 77 C 12.031422 11.365497 1.523803 78 C 16.684999 14.576815 4.401334 79 C 15.749354 15.545171 9.939572 80 C 11.592044 11.660703 12.617430 81 C 16.738894 10.461273 10.602445 82 C 14.930795 4.378368 9.950581 83 C 14.722474 5.158369 3.492937 84 C 17.420443 10.881511 4.167306 85 C 10.292276 7.641210 1.471000 86 C 10.722145 1.968942 4.201266 87 C 11.824735 2.157766 9.773916 88 C 10.507665 7.639511 12.564434 89 H 3.052039 7.671372 2.664794 90 H 3.272209 9.429899 2.988477 91 H 3.263371 8.265563 4.349997 92 H 6.240132 2.939105 3.335877 93 H 7.492757 2.263491 4.421233 94 H 7.889134 3.659435 3.353045 95 H 3.205347 9.064987 10.411700 96 H 2.159372 7.604279 10.322106 97 H 1.812495 9.011464 9.271523 98 H 7.928217 3.400338 10.847295 99 H 6.837098 3.627007 9.445772 100 H 6.149843 3.509310 11.104594 101 H 2.136650 12.215257 10.699669 102 H 2.029980 11.231386 9.201562 103 H 1.519981 12.950397 9.179135 104 H 1.802219 13.488384 4.561722 105 H 2.699176 13.516713 3.005430 106 H 3.336418 14.404127 4.431152 107 H 7.607045 10.077066 1.843414 108 H 8.987168 10.928569 1.067675 109 H 7.305070 11.363046 0.624356 110 H 7.936790 11.562605 12.138980 111 H 8.421601 10.001425 12.885098 112 H 6.854887 10.757458 13.329781 113 H 6.211592 16.559553 11.045839 114 H 5.211551 15.079851 10.822075 115 H 5.994709 15.851663 9.407397 116 H 11.765841 17.820150 10.647207 117 H 13.185061 17.550711 9.589798 118 H 12.565980 16.209905 10.622688 119 H 11.926971 16.770538 4.562351 120 H 11.562674 17.296056 2.881535 121 H 12.959106 16.209739 3.211060 122 H 4.624933 16.194545 4.465794 123 H 5.609836 15.106476 3.417699 124 H 5.889423 16.882376 3.400406 125 H 11.413536 10.532461 1.167501 126 H 12.659988 11.735535 0.703727 127 H 11.395936 12.172545 1.905530 128 H 16.763754 14.618899 3.307858 129 H 17.195461 13.689404 4.783340 130 H 17.128500 15.478644 4.843013 131 H 14.994382 16.238579 9.560506 132 H 16.734756 15.806882 9.533266 133 H 15.775490 15.580309 11.035740 134 H 10.644123 11.302112 13.037795 135 H 12.169507 12.175057 13.396048 136 H 12.172488 10.822446 12.215560 137 H 16.697061 11.511259 10.916658 138 H 17.018239 10.406074 9.544495 139 H 17.465114 9.911938 11.215533 140 H 14.858170 3.391933 9.474393 141 H 14.041061 4.571874 10.561699 142 H 15.832332 4.414295 10.575306 143 H 14.964428 5.007547 4.550724 144 H 15.632463 5.097890 2.882841 145 H 13.998291 4.400374 3.170043 146 H 18.048580 11.644328 4.644167 147 H 16.641572 11.355852 3.557560 148 H 18.046313 10.232495 3.540796 149 H 11.280739 7.837462 1.901890 150 H 9.865664 8.563097 1.056400 151 H 10.374701 6.884328 0.680604 152 H 9.680730 1.964906 4.533385 153 H 11.265959 1.134626 4.662154 154 H 10.768145 1.886196 3.107853 155 H 12.828087 2.480917 9.484541 156 H 11.587911 1.199033 9.295194 157 H 11.761877 2.054795 10.864690 158 H 10.614611 8.655123 12.964765 159 H 10.686559 6.906828 13.361600 160 H 9.504695 7.502530 12.144703 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.472E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.235920 Norm of Displacement of Cartesian Coordinates: 0.151875 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 41 -18979.0474374 -0.0000856 0.000562 0.030432 Step 41 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.856477E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.561808E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.304321E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648649Ha -20.4662388Ha 1.52E-02 17.6m 1 Ef -18978.641459Ha -20.4590493Ha 1.18E-02 17.6m 2 Ef -18978.649657Ha -20.4672465Ha 2.44E-03 17.7m 3 Ef -18978.649014Ha -20.4666038Ha 1.17E-03 17.7m 4 Ef -18978.648926Ha -20.4665160Ha 8.18E-04 17.7m 5 Ef -18978.648890Ha -20.4664796Ha 5.54E-04 17.7m 6 Ef -18978.648890Ha -20.4664798Ha 9.07E-05 17.7m 7 Ef -18978.648910Ha -20.4665002Ha 3.86E-05 17.8m 8 Ef -18978.648914Ha -20.4665042Ha 1.80E-05 17.8m 9 Ef -18978.648916Ha -20.4665055Ha 1.09E-05 17.8m 10 Ef -18978.648917Ha -20.4665065Ha 5.99E-06 17.8m 11 Ef -18978.648918Ha -20.4665077Ha 2.11E-06 17.8m 12 Ef -18978.648918Ha -20.4665082Ha 9.23E-07 17.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16569Ha -4.509eV Energy of Lowest Unoccupied Molecular Orbital: -0.11447Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.758283 18.439416 17.698647 0.000072 0.001951 0.000041 df S 12.772191 18.184817 21.157585 -0.001138 -0.001587 -0.000146 df Au 16.919986 21.216648 8.790879 -0.000969 -0.001776 -0.000292 df S 15.081674 23.323357 5.154103 0.000290 0.001587 -0.000188 df Au 18.014592 24.348522 13.306734 -0.000055 -0.000256 0.000001 df Au 22.285582 27.312824 14.726906 -0.000792 -0.002436 0.001415 df Au 13.059943 25.789110 11.782835 0.002292 -0.002702 -0.001008 df Au 14.571231 15.403304 13.187415 0.000217 0.000347 0.000047 df Au 9.839395 17.672292 14.424422 0.002499 0.001172 0.001342 df Au 15.923103 10.404480 11.730776 0.002172 0.004186 -0.001236 df Au 23.244814 22.457130 13.424253 0.000348 -0.000243 0.000375 df Au 26.023889 20.060064 17.133698 0.003220 0.000293 0.001128 df Au 21.562734 25.625617 9.605048 0.001052 0.002815 -0.001412 df Au 27.782618 20.589090 12.008628 -0.003733 -0.000513 -0.001437 df Au 13.602334 20.919486 13.246466 -0.000284 0.000014 0.000173 df S 6.868918 14.558103 15.899030 -0.000224 -0.000026 0.000228 df S 31.545045 18.623938 10.403207 -0.000267 0.000263 -0.000200 df Au 24.071827 16.922155 13.361856 -0.000256 0.000225 -0.000121 df Au 19.955065 21.687351 17.810674 0.001801 -0.001123 0.000176 df S 21.111389 24.333540 21.363814 -0.001014 0.001448 -0.000332 df Au 21.971355 19.534681 8.876915 -0.000858 0.001551 -0.000113 df S 24.822660 20.213051 5.357870 0.001254 -0.001560 0.000703 df Au 24.450710 11.705956 14.653193 -0.002205 0.002038 0.001058 df S 20.551076 28.349506 6.070444 -0.000410 0.000274 0.000042 df S 21.146627 31.412229 16.305883 0.000010 -0.000233 0.000235 df Au 19.797515 13.324719 13.296283 0.000398 -0.000844 0.000114 df S 28.550817 10.617811 16.278554 0.000246 -0.000690 0.000310 df Au 23.464256 13.316801 9.549942 0.001839 -0.001649 -0.001389 df S 26.384423 12.863543 6.058715 0.000753 0.000155 0.000179 df S 28.488193 18.387504 20.586349 0.000342 -0.000569 -0.000273 df Au 16.236953 12.041577 16.913056 -0.001994 -0.003420 0.001689 df S 13.533208 10.727561 20.343681 -0.000265 -0.000371 -0.000163 df S 12.377424 8.093564 10.047670 -0.000215 -0.000176 -0.000340 df S 12.885975 30.053142 10.206784 -0.000444 -0.000032 -0.000063 df Au 20.699934 16.442051 17.783391 -0.001376 -0.000744 0.000220 df S 22.312256 14.031238 21.318150 0.001967 0.000195 -0.000243 df Au 17.990450 16.010571 8.768324 0.001946 0.000055 -0.000298 df S 17.226736 13.271422 5.178935 -0.000807 0.000186 0.000103 df Au 14.200249 24.572364 16.951485 -0.001714 0.002770 0.001376 df Au 11.856829 17.841015 9.374187 -0.002881 -0.001292 -0.001969 df S 10.135618 15.564010 5.814493 -0.000200 -0.000497 0.000325 df S 14.292680 27.537450 20.411501 -0.000175 0.000235 -0.000155 df Au 10.220902 12.605699 18.060896 0.000473 0.000172 0.000068 df Au 11.232283 11.848265 7.975451 0.000376 0.000459 0.000015 df Au 17.680361 29.480845 18.295974 0.000251 0.000079 -0.000118 df Au 16.743390 29.213625 8.173945 0.000510 -0.000189 -0.000317 df Au 28.524841 14.525179 18.401560 -0.000165 0.000688 0.000476 df Au 28.960404 15.724833 8.259859 -0.000553 -0.000233 -0.000245 df Au 19.482489 9.999556 7.165768 0.000019 -0.000194 -0.000212 df S 21.868312 6.649428 8.866585 -0.000202 0.000160 -0.000202 df Au 20.850170 7.055023 13.181553 -0.000115 -0.000256 0.000065 df Au 21.106432 10.277595 19.259892 -0.001531 0.000204 0.000401 df S 19.943631 6.366379 17.479478 0.000901 -0.000264 -0.000188 df Au 26.430383 23.847869 7.350025 -0.001520 0.001393 -0.001052 df S 28.170460 27.525891 9.157252 0.000779 -0.000490 0.000387 df Au 28.188947 26.474973 13.479435 0.000101 -0.000090 0.000101 df Au 25.024249 25.171625 19.432728 0.000404 -0.000905 0.000479 df S 29.068398 26.117996 17.827873 -0.000330 0.000557 -0.000139 df Au 11.082879 22.971803 7.057042 0.000175 -0.001228 -0.000180 df S 6.943393 22.636354 8.669580 -0.000289 0.000599 -0.000110 df Au 7.725850 23.225012 13.014810 -0.000013 0.000235 0.000280 df Au 10.181913 21.154563 19.094327 0.000976 0.000923 0.000470 df S 7.408773 24.174086 17.351955 -0.000651 -0.000533 -0.000288 df Au 18.881753 18.881474 13.284957 0.000022 -0.000078 0.000018 df C 6.703781 15.900008 6.239705 -0.000231 0.000086 -0.000083 df C 13.433524 6.010623 7.480961 0.000091 0.000109 0.000149 df C 4.926897 15.926845 18.429899 0.000166 0.000113 -0.000170 df C 13.219831 7.304689 19.844908 0.000015 -0.000080 0.000021 df C 4.205514 23.098249 18.152877 0.000341 0.000008 -0.000167 df C 5.283482 25.541428 7.752412 0.000443 -0.000076 0.000144 df C 15.041292 20.852078 2.712409 -0.000148 0.000130 0.000226 df C 14.319307 20.038966 23.659373 -0.000235 0.000000 0.000009 df C 11.522432 29.539100 19.794223 -0.000067 -0.000308 -0.000032 df C 23.229335 32.287654 18.940129 -0.000024 -0.000056 -0.000208 df C 22.555752 31.132133 6.619866 -0.000022 0.000112 0.000146 df C 10.601208 30.277952 7.603789 -0.000041 -0.000132 0.000078 df C 22.746861 21.473897 2.871727 0.000038 0.000150 -0.000058 df C 31.538008 27.539966 8.320211 -0.000216 -0.000360 0.000019 df C 29.756142 29.384112 18.779414 -0.000253 -0.000224 -0.000089 df C 21.906376 22.028510 23.843854 0.000213 0.000107 0.000119 df C 31.627469 19.769655 20.040857 -0.000004 0.000065 -0.000029 df C 28.208099 8.276527 18.813111 0.000070 0.000427 -0.000290 df C 27.819704 9.745494 6.592203 0.000179 -0.000209 0.000145 df C 32.927467 20.560590 7.877745 0.000136 -0.000039 0.000323 df C 19.450566 14.430477 2.776615 -0.000284 -0.000303 0.000459 df C 20.247256 3.720242 7.950062 0.000096 0.000288 0.000422 df C 22.356507 4.081102 18.476950 0.000019 0.000387 -0.000167 df C 19.855725 14.438872 23.746579 -0.000107 -0.000226 0.000047 df H 5.770132 14.498504 5.029305 0.000039 0.000028 -0.000022 df H 6.187484 17.820303 5.654803 0.000017 -0.000052 0.000038 df H 6.165835 15.609220 8.218269 0.000048 -0.000039 0.000011 df H 11.792674 5.562111 6.293696 -0.000032 -0.000132 -0.000001 df H 14.148568 4.268128 8.348391 0.000007 0.000011 -0.000003 df H 14.915374 6.909244 6.343768 -0.000011 0.000026 -0.000045 df H 6.053872 17.144489 19.671435 0.000026 -0.000091 0.000086 df H 4.090654 14.372652 19.519505 -0.000111 -0.000026 -0.000028 df H 3.416496 17.022566 17.526788 0.000018 -0.000053 0.000007 df H 14.980701 6.423609 20.492898 -0.000015 0.000023 0.000027 df H 12.919135 6.856717 17.846237 0.000061 -0.000010 -0.000020 df H 11.619781 6.634967 20.981724 -0.000005 -0.000025 -0.000040 df H 4.034333 23.053058 20.219186 -0.000134 -0.000099 0.000039 df H 3.833333 21.223066 17.369738 -0.000062 0.000004 -0.000048 df H 2.868849 24.471539 17.360658 -0.000097 -0.000067 0.000012 df H 3.397293 25.485357 8.612077 -0.000025 0.000181 0.000012 df H 5.114922 25.561969 5.685080 -0.000225 0.000046 -0.000029 df H 6.296321 27.220698 8.398582 0.000024 0.000090 0.000025 df H 14.371053 19.047083 3.474216 0.000004 -0.000004 -0.000049 df H 16.982230 20.654794 2.014014 0.000029 -0.000060 0.000026 df H 13.807043 21.480153 1.169463 0.000117 0.000084 -0.000110 df H 15.001270 21.856158 22.936895 0.000032 0.000002 0.000016 df H 15.908683 18.908361 24.361811 0.000119 0.000041 -0.000020 df H 12.947236 20.346003 25.184095 0.000003 -0.000043 -0.000004 df H 11.741845 31.294395 20.876908 -0.000008 0.000106 -0.000062 df H 9.851925 28.499118 20.444234 0.000077 0.000045 0.000111 df H 11.334818 29.962235 17.776972 0.000038 0.000050 0.000014 df H 22.234461 33.669272 20.124504 -0.000060 -0.000073 0.000104 df H 24.918421 33.172856 18.125161 -0.000110 0.000143 0.000032 df H 23.757052 30.630843 20.068182 0.000052 -0.000032 -0.000017 df H 22.539424 31.688048 8.613890 -0.000022 -0.000011 -0.000027 df H 21.847229 32.681834 5.437672 0.000053 -0.000014 -0.000048 df H 24.487287 30.629318 6.059295 -0.000019 -0.000004 -0.000044 df H 8.731993 30.588046 8.446742 0.000013 0.000030 0.000015 df H 10.598919 28.554137 6.453315 0.000007 0.000015 0.000012 df H 11.109205 31.914322 6.434982 0.000001 0.000051 -0.000043 df H 21.573150 19.901214 2.205692 -0.000019 -0.000019 0.000024 df H 23.938903 22.160893 1.319904 0.000044 -0.000009 0.000011 df H 21.551772 23.007757 3.584290 -0.000074 -0.000023 -0.000029 df H 31.689144 27.602599 6.253207 0.000086 0.000016 0.000000 df H 32.502627 25.870363 9.058067 0.000102 0.000108 0.000171 df H 32.374154 29.253503 9.138265 0.000111 0.000088 -0.000061 df H 28.343521 30.695303 18.037570 -0.000051 0.000079 -0.000070 df H 31.629894 29.866761 18.031989 0.000077 0.000088 0.000064 df H 29.784356 29.460597 20.851034 0.000034 0.000146 0.000013 df H 20.115700 21.351565 24.640293 -0.000028 -0.000072 -0.000021 df H 23.001530 22.996782 25.314411 -0.000018 -0.000010 -0.000008 df H 22.997980 20.443674 23.078492 -0.000112 -0.000077 0.000008 df H 31.549342 21.752113 20.640934 -0.000029 -0.000052 0.000003 df H 32.154746 19.674283 18.041012 0.000007 -0.000018 -0.000019 df H 32.998163 18.725964 21.195998 0.000053 0.000020 0.000005 df H 28.089047 6.408920 17.918207 -0.000041 -0.000095 0.000014 df H 26.515889 8.635530 19.954905 -0.000013 -0.000074 -0.000018 df H 29.901637 8.358308 20.007565 -0.000002 -0.000015 0.000001 df H 28.280737 9.461306 8.590301 -0.000008 0.000036 -0.000017 df H 29.536284 9.631708 5.434833 -0.000056 -0.000003 -0.000079 df H 26.448596 8.314639 5.984553 -0.000008 -0.000025 -0.000015 df H 34.101404 22.010285 8.782906 -0.000112 0.000037 -0.000002 df H 31.459174 21.449471 6.714965 -0.000019 -0.000030 -0.000094 df H 34.124474 19.337704 6.704609 0.000001 -0.000037 -0.000084 df H 21.317912 14.803529 3.591201 0.000051 0.000047 -0.000058 df H 18.646007 16.171857 1.988997 0.000041 0.000053 -0.000074 df H 19.605220 12.998185 1.284852 0.000073 0.000013 -0.000068 df H 18.280763 3.716599 8.582175 -0.000130 -0.000023 0.000010 df H 21.274563 2.142132 8.818843 -0.000001 -0.000050 -0.000114 df H 20.328702 3.561565 5.883600 -0.000207 -0.000111 -0.000068 df H 24.251227 4.691358 17.925724 0.000081 0.000004 -0.000003 df H 21.907883 2.266905 17.577322 0.000073 -0.000069 0.000003 df H 22.240772 3.888415 20.538677 0.000005 -0.000172 -0.000014 df H 20.062972 16.353834 24.512432 -0.000045 0.000050 0.000015 df H 20.188163 13.045930 25.246425 0.000047 0.000001 -0.000003 df H 17.960759 14.187735 22.949984 0.000003 0.000056 0.000019 df binding energy -20.8651002Ha -567.76851eV -13093.310kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6519153Ha Electrostatic = -1.4906961Ha Exchange-correlation = 7.3701809Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985920Ha ===================== Total DFT-D energy = -18979.0475103Ha Total Energy Binding E Time Iter Ef -18979.047510Ha -20.8651002Ha 18.0m 14 Df binding energy extrapolated to T=0K -20.8651002 Ha -567.76851 eV Evaluating last optimization step: Predicted energy change = -0.472E-04 Ha Actual energy change = -0.729E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.338924 9.757719 9.365721 2 S 6.758752 9.622991 11.196112 3 Au 8.953671 11.227366 4.651933 4 S 7.980878 12.342189 2.727434 5 Au 9.532912 12.884683 7.041620 6 Au 11.793022 14.453324 7.793143 7 Au 6.911024 13.647009 6.235208 8 Au 7.710764 8.151078 6.978479 9 Au 5.206784 9.351774 7.633075 10 Au 8.426143 5.505813 6.207659 11 Au 12.300626 11.883801 7.103809 12 Au 13.771249 10.615329 9.066763 13 Au 11.410508 13.560493 5.082772 14 Au 14.701928 10.895277 6.354692 15 Au 7.198045 11.070115 7.009728 16 S 3.634875 7.703816 8.413404 17 S 16.692919 9.855363 5.505140 18 Au 12.738262 8.954819 7.070790 19 Au 10.559766 11.476452 9.425003 20 S 11.171666 12.876755 11.305243 21 Au 11.626740 10.337308 4.697461 22 S 13.135586 10.696286 2.835263 23 Au 12.938758 6.194525 7.754136 24 S 10.875161 15.001912 3.212341 25 S 11.190313 16.622635 8.628702 26 Au 10.476394 7.051137 7.036090 27 S 15.108442 5.618704 8.614240 28 Au 12.416749 7.046948 5.053612 29 S 13.962035 6.807094 3.206134 30 S 15.075302 9.730248 10.893827 31 Au 8.592225 6.372128 8.950004 32 S 7.161465 5.676781 10.765413 33 S 6.549851 4.282930 5.316998 34 S 6.818964 15.903438 5.401198 35 Au 10.953933 8.700759 9.410565 36 S 11.807137 7.425011 11.281079 37 Au 9.520136 8.472429 4.639997 38 S 9.115996 7.022934 2.740575 39 Au 7.514448 13.003135 8.970340 40 Au 6.274363 9.441058 4.960606 41 S 5.363538 8.236120 3.076897 42 S 7.563361 14.572191 10.801301 43 Au 5.408668 6.670649 9.557414 44 Au 5.943868 6.269832 4.220427 45 Au 9.356044 15.600591 9.681812 46 Au 8.860220 15.459184 4.325465 47 Au 15.094696 7.686394 9.737686 48 Au 15.325186 8.321223 4.370929 49 Au 10.309689 5.291537 3.791961 50 S 11.572212 3.518726 4.691995 51 Au 11.033435 3.733357 6.975377 52 Au 11.169043 5.438669 10.191896 53 S 10.553715 3.368943 9.249741 54 Au 13.986356 12.619749 3.889466 55 S 14.907165 14.566074 4.845809 56 Au 14.916948 14.009953 7.133010 57 Au 13.242262 13.320250 10.283357 58 S 15.382334 13.821048 9.434104 59 Au 5.864807 12.156155 3.734426 60 S 3.674285 11.978643 4.587744 61 Au 4.088344 12.290147 6.887141 62 Au 5.388036 11.194513 10.104283 63 S 3.920554 12.792375 9.182259 64 Au 9.991793 9.991646 7.030097 65 C 3.547488 8.413922 3.301909 66 C 7.108715 3.180685 3.958754 67 C 2.607201 8.428123 9.752682 68 C 6.995633 3.865475 10.501473 69 C 2.225462 12.223067 9.606089 70 C 2.795898 13.515941 4.102400 71 C 7.959509 11.034444 1.435345 72 C 7.577451 10.604164 12.520001 73 C 6.097408 15.631419 10.474652 74 C 12.292435 17.085891 10.022684 75 C 11.935990 16.474415 3.503082 76 C 5.609918 16.022402 4.023752 77 C 12.037121 11.363497 1.519652 78 C 16.689195 14.573523 4.402866 79 C 15.746272 15.549402 9.937638 80 C 11.592355 11.656986 12.617624 81 C 16.736536 10.461651 10.605165 82 C 14.927083 4.379750 9.955470 83 C 14.721554 5.157094 3.488444 84 C 17.424465 10.880195 4.168723 85 C 10.292796 7.636279 1.469321 86 C 10.714386 1.968667 4.206992 87 C 11.830554 2.159626 9.777581 88 C 10.507197 7.640722 12.566149 89 H 3.053423 7.672278 2.661393 90 H 3.274276 9.430098 2.992393 91 H 3.262819 8.260044 4.348921 92 H 6.240414 2.943342 3.330480 93 H 7.487100 2.258596 4.417778 94 H 7.892876 3.656215 3.356977 95 H 3.203571 9.072473 10.409675 96 H 2.164681 7.605680 10.329277 97 H 1.807932 9.007954 9.274777 98 H 7.927445 3.399227 10.844375 99 H 6.836512 3.628419 9.443822 100 H 6.148923 3.511074 11.103050 101 H 2.134877 12.199153 10.699533 102 H 2.028512 11.230763 9.191670 103 H 1.518130 12.949781 9.186864 104 H 1.797770 13.486270 4.557315 105 H 2.706700 13.526812 3.008415 106 H 3.331870 14.404573 4.444338 107 H 7.604834 10.079282 1.838476 108 H 8.986609 10.930046 1.065770 109 H 7.306372 11.366807 0.618853 110 H 7.938330 11.565781 12.137682 111 H 8.418513 10.005874 12.891715 112 H 6.851382 10.766641 13.326849 113 H 6.213517 16.560281 11.047584 114 H 5.213414 15.081084 10.818623 115 H 5.998127 15.855332 9.407168 116 H 11.765970 17.817011 10.649429 117 H 13.186260 17.554319 9.591422 118 H 12.571691 16.209144 10.619625 119 H 11.927350 16.768593 4.558274 120 H 11.561055 17.294482 2.877492 121 H 12.958114 16.208337 3.206441 122 H 4.620772 16.186497 4.469823 123 H 5.608706 15.110199 3.414947 124 H 5.878738 16.888332 3.405246 125 H 11.416019 10.531269 1.167202 126 H 12.667922 11.727040 0.698463 127 H 11.404707 12.175180 1.896725 128 H 16.769173 14.606666 3.309055 129 H 17.199650 13.690006 4.793322 130 H 17.131665 15.480287 4.835762 131 H 14.998746 16.243255 9.545071 132 H 16.737819 15.804809 9.542117 133 H 15.761202 15.589876 11.033892 134 H 10.644770 11.298762 13.039081 135 H 12.171886 12.169373 13.395809 136 H 12.170007 10.818326 12.212612 137 H 16.695193 11.510723 10.922712 138 H 17.015559 10.411182 9.546893 139 H 17.461876 9.909353 11.216439 140 H 14.864084 3.391455 9.481907 141 H 14.031604 4.569726 10.559681 142 H 15.823265 4.423026 10.587547 143 H 14.965522 5.006708 4.545791 144 H 15.629929 5.096881 2.875990 145 H 13.995994 4.399917 3.166889 146 H 18.045686 11.647341 4.647714 147 H 16.647478 11.350571 3.553406 148 H 18.057894 10.233072 3.547926 149 H 11.280953 7.833690 1.900382 150 H 9.867042 8.557778 1.052532 151 H 10.374636 6.878343 0.679914 152 H 9.673763 1.966739 4.541491 153 H 11.258014 1.133568 4.666731 154 H 10.757486 1.884699 3.113467 155 H 12.833197 2.482560 9.485885 156 H 11.593152 1.199594 9.301518 157 H 11.769309 2.057661 10.868600 158 H 10.616868 8.654076 12.971420 159 H 10.683116 6.903609 13.359833 160 H 9.504425 7.507826 12.144609 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.385E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.215921 Norm of Displacement of Cartesian Coordinates: 0.143912 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 42 -18979.0475103 -0.0000729 0.000448 0.030066 Step 42 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.728823E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.447948E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.300656E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648646Ha -20.4662362Ha 1.52E-02 18.0m 1 Ef -18978.641493Ha -20.4590834Ha 1.18E-02 18.1m 2 Ef -18978.649674Ha -20.4672642Ha 2.44E-03 18.1m 3 Ef -18978.649036Ha -20.4666261Ha 1.17E-03 18.1m 4 Ef -18978.648950Ha -20.4665397Ha 8.22E-04 18.1m 5 Ef -18978.648913Ha -20.4665033Ha 5.56E-04 18.1m 6 Ef -18978.648914Ha -20.4665042Ha 9.06E-05 18.2m 7 Ef -18978.648935Ha -20.4665246Ha 3.85E-05 18.2m 8 Ef -18978.648939Ha -20.4665286Ha 1.79E-05 18.2m 9 Ef -18978.648940Ha -20.4665299Ha 1.09E-05 18.2m 10 Ef -18978.648941Ha -20.4665310Ha 5.85E-06 18.2m 11 Ef -18978.648942Ha -20.4665321Ha 2.10E-06 18.3m 12 Ef -18978.648943Ha -20.4665326Ha 9.16E-07 18.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16577Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.11447Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.761829 18.436873 17.698366 0.000039 0.001871 0.000051 df S 12.780522 18.186432 21.160860 -0.000954 -0.001459 0.000013 df Au 16.922780 21.216943 8.783780 -0.000870 -0.001797 -0.000272 df S 15.080234 23.324234 5.148522 0.000315 0.001478 -0.000371 df Au 18.014173 24.345254 13.302425 -0.000032 -0.000321 -0.000057 df Au 22.282394 27.311127 14.723394 -0.000827 -0.002561 0.001369 df Au 13.060334 25.790136 11.783349 0.002344 -0.002759 -0.000896 df Au 14.575349 15.404924 13.187255 0.000261 0.000439 0.000102 df Au 9.843322 17.671662 14.423547 0.002600 0.001208 0.001273 df Au 15.921729 10.402870 11.730404 0.002242 0.004199 -0.001201 df Au 23.245093 22.457248 13.419871 0.000297 -0.000182 0.000411 df Au 26.023351 20.063727 17.132981 0.003281 0.000267 0.001254 df Au 21.559817 25.624937 9.600811 0.000934 0.002865 -0.001481 df Au 27.784606 20.587946 12.009908 -0.003877 -0.000455 -0.001318 df Au 13.606278 20.919313 13.244070 -0.000200 0.000056 0.000204 df S 6.867334 14.560162 15.899614 -0.000394 0.000023 0.000179 df S 31.548597 18.619723 10.404021 0.000044 0.000325 -0.000227 df Au 24.072494 16.923146 13.360318 -0.000315 0.000151 -0.000102 df Au 19.954341 21.689571 17.807384 0.001731 -0.001172 0.000098 df S 21.109402 24.329627 21.367672 -0.000958 0.001259 0.000000 df Au 21.971897 19.531226 8.871502 -0.000942 0.001477 -0.000079 df S 24.826324 20.213333 5.355373 0.001124 -0.001409 0.000497 df Au 24.448125 11.709103 14.650535 -0.002363 0.002197 0.000928 df S 20.550288 28.347125 6.067080 -0.000260 0.000245 0.000138 df S 21.150439 31.414122 16.300772 0.000286 -0.000067 0.000088 df Au 19.796707 13.327091 13.292102 0.000492 -0.000820 0.000133 df S 28.546991 10.616897 16.280925 0.000224 -0.000817 0.000289 df Au 23.466045 13.318343 9.547693 0.001888 -0.001654 -0.001395 df S 26.380868 12.863388 6.053944 0.000506 0.000021 0.000090 df S 28.482290 18.391145 20.586998 0.000204 -0.000339 -0.000231 df Au 16.239486 12.039760 16.910061 -0.002016 -0.003424 0.001641 df S 13.537227 10.729257 20.341526 -0.000066 -0.000301 -0.000144 df S 12.376592 8.083925 10.050555 -0.000232 -0.000484 -0.000280 df S 12.884547 30.054890 10.205478 -0.000603 0.000055 -0.000133 df Au 20.705199 16.445064 17.780914 -0.001360 -0.000655 0.000147 df S 22.312774 14.038456 21.322648 0.001852 0.000234 0.000002 df Au 17.989184 16.011174 8.762583 0.001969 0.000126 -0.000272 df S 17.226669 13.268113 5.175584 -0.000873 0.000166 0.000052 df Au 14.200217 24.573211 16.949121 -0.001716 0.002747 0.001326 df Au 11.857791 17.838195 9.373637 -0.002917 -0.001424 -0.002018 df S 10.137276 15.559620 5.816833 -0.000184 -0.000291 0.000277 df S 14.294160 27.537143 20.410227 -0.000269 0.000110 -0.000042 df Au 10.220844 12.609524 18.063699 0.000428 0.000162 0.000132 df Au 11.231993 11.841762 7.979114 0.000338 0.000414 -0.000007 df Au 17.682957 29.481385 18.293954 0.000168 0.000063 -0.000040 df Au 16.740882 29.212681 8.169684 0.000496 -0.000228 -0.000324 df Au 28.520531 14.527298 18.399854 -0.000129 0.000570 0.000361 df Au 28.961019 15.723956 8.256925 -0.000507 -0.000117 -0.000224 df Au 19.482750 9.999900 7.170364 0.000092 -0.000202 -0.000105 df S 21.863049 6.646774 8.872594 -0.000283 0.000168 -0.000109 df Au 20.852587 7.055643 13.188242 -0.000056 -0.000200 0.000012 df Au 21.113485 10.283140 19.260892 -0.001376 0.000172 0.000234 df S 19.949934 6.368282 17.487261 0.000888 -0.000402 -0.000177 df Au 26.433546 23.845014 7.356396 -0.001435 0.001315 -0.000860 df S 28.177334 27.525227 9.157239 0.000920 -0.000388 0.000333 df Au 28.193207 26.481355 13.481618 0.000063 -0.000062 0.000243 df Au 25.017889 25.176542 19.427019 0.000417 -0.000776 0.000221 df S 29.065496 26.124410 17.830643 -0.000248 0.000543 -0.000131 df Au 11.083464 22.977346 7.060680 0.000093 -0.000996 -0.000017 df S 6.942164 22.637038 8.669460 -0.000427 0.000580 -0.000267 df Au 7.720728 23.223585 13.016883 -0.000043 0.000220 0.000238 df Au 10.183626 21.147551 19.090915 0.000891 0.000775 0.000308 df S 7.405929 24.169009 17.356855 -0.000801 -0.000430 -0.000093 df Au 18.884476 18.881473 13.280326 0.000079 -0.000090 -0.000034 df C 6.705231 15.895290 6.241858 -0.000249 0.000037 -0.000111 df C 13.429887 6.006402 7.478496 -0.000206 0.000156 0.000098 df C 4.924459 15.927039 18.430822 0.000135 -0.000185 -0.000075 df C 13.216345 7.306206 19.842719 -0.000191 -0.000241 0.000117 df C 4.203779 23.090127 18.156475 0.000395 0.000112 -0.000206 df C 5.283401 25.542948 7.754364 0.000336 -0.000258 0.000317 df C 15.038539 20.854425 2.705426 -0.000164 0.000105 0.000063 df C 14.322690 20.046587 23.660882 0.000089 -0.000066 -0.000030 df C 11.526318 29.543165 19.793956 0.000088 0.000049 0.000049 df C 23.231744 32.288303 18.936486 -0.000284 0.000052 -0.000077 df C 22.554674 31.129858 6.615446 -0.000140 0.000196 -0.000034 df C 10.595961 30.280504 7.606913 0.000194 0.000217 -0.000012 df C 22.755964 21.471919 2.864437 0.000046 -0.000031 -0.000117 df C 31.543928 27.533999 8.316992 -0.000152 -0.000444 0.000115 df C 29.752193 29.390985 18.782734 -0.000424 -0.000099 -0.000072 df C 21.909781 22.022907 23.843196 0.000171 0.000144 0.000182 df C 31.624495 19.770502 20.048725 0.000187 -0.000107 0.000035 df C 28.202695 8.279960 18.819612 0.000147 0.000291 -0.000329 df C 27.814264 9.743345 6.584533 0.000243 -0.000376 0.000142 df C 32.933835 20.556102 7.880838 0.000060 -0.000239 0.000224 df C 19.450698 14.425861 2.771996 -0.000080 -0.000384 0.000355 df C 20.235145 3.720299 7.958251 -0.000001 0.000199 0.000355 df C 22.364429 4.085142 18.484736 0.000058 0.000442 -0.000211 df C 19.855180 14.444521 23.749591 -0.000080 -0.000001 0.000104 df H 5.771800 14.496924 5.027643 0.000043 -0.000004 0.000005 df H 6.189973 17.817879 5.663005 0.000048 0.000021 0.000076 df H 6.166405 15.598781 8.219312 0.000020 -0.000063 -0.000012 df H 11.790905 5.570578 6.284466 -0.000014 -0.000110 0.000025 df H 14.136706 4.257873 8.340847 0.000150 0.000040 -0.000003 df H 14.920117 6.902631 6.350262 0.000080 -0.000026 0.000003 df H 6.048810 17.155398 19.664213 -0.000008 0.000020 0.000004 df H 4.099376 14.372161 19.527593 -0.000086 -0.000018 -0.000065 df H 3.407138 17.014318 17.528666 0.000032 0.000068 0.000019 df H 14.976556 6.421968 20.488499 0.000027 0.000016 -0.000040 df H 12.914863 6.859784 17.843819 0.000138 -0.000003 -0.000033 df H 11.615633 6.640061 20.980294 0.000016 0.000025 -0.000060 df H 4.036757 23.023804 20.222484 -0.000157 -0.000123 0.000047 df H 3.827612 21.223186 17.355148 -0.000037 -0.000047 -0.000055 df H 2.867433 24.473438 17.381125 -0.000062 -0.000050 0.000049 df H 3.389097 25.477668 8.595316 0.000002 0.000189 -0.000026 df H 5.136400 25.578428 5.685624 -0.000171 0.000121 -0.000073 df H 6.286954 27.220306 8.420009 0.000084 0.000133 -0.000049 df H 14.363380 19.050662 3.465809 0.000035 0.000029 -0.000004 df H 16.980659 20.653286 2.011294 0.000028 -0.000069 0.000035 df H 13.809346 21.486895 1.160416 0.000173 0.000131 -0.000079 df H 15.008469 21.860784 22.934705 -0.000101 0.000026 0.000025 df H 15.905785 18.914425 24.374200 -0.000034 -0.000022 0.000029 df H 12.944514 20.362072 25.178530 -0.000041 -0.000001 -0.000003 df H 11.744891 31.294447 20.882677 0.000010 0.000018 -0.000040 df H 9.853570 28.501481 20.436426 -0.000003 -0.000025 0.000019 df H 11.340966 29.970459 17.777304 -0.000065 -0.000052 -0.000004 df H 22.235366 33.666636 20.123001 -0.000049 -0.000101 0.000063 df H 24.920568 33.175690 18.122981 -0.000033 0.000079 0.000036 df H 23.763533 30.630052 20.060539 0.000177 -0.000040 -0.000089 df H 22.539840 31.684459 8.609961 0.000036 -0.000067 0.000011 df H 21.845275 32.679589 5.434100 0.000033 -0.000053 -0.000027 df H 24.486469 30.626989 6.055337 0.000029 -0.000023 0.000031 df H 8.725661 30.572525 8.453997 -0.000055 -0.000173 0.000016 df H 10.600073 28.561861 6.448441 -0.000096 -0.000046 0.000065 df H 11.091901 31.926059 6.446533 -0.000023 -0.000002 0.000040 df H 21.577209 19.901289 2.202950 -0.000013 0.000002 0.000026 df H 23.951647 22.149806 1.311529 0.000042 -0.000005 0.000037 df H 21.566580 23.012992 3.571043 -0.000006 0.000001 -0.000025 df H 31.692559 27.577325 6.249206 0.000101 0.000059 -0.000030 df H 32.509774 25.871882 9.069365 0.000042 0.000090 0.000134 df H 32.378589 29.257061 9.116477 0.000042 0.000146 -0.000123 df H 28.355463 30.704653 18.016190 -0.000043 0.000008 -0.000103 df H 31.638180 29.862292 18.059400 0.000101 0.000077 0.000043 df H 29.754290 29.472791 20.854344 0.000158 0.000092 0.000040 df H 20.120694 21.344684 24.641852 -0.000005 -0.000053 -0.000038 df H 23.006873 22.990577 25.312531 -0.000064 0.000018 -0.000038 df H 23.000143 20.439363 23.073517 -0.000144 -0.000066 -0.000045 df H 31.548188 21.751673 20.653890 -0.000031 0.000015 -0.000059 df H 32.152764 19.682270 18.048841 -0.000037 0.000090 -0.000017 df H 32.991864 18.721003 21.202128 -0.000013 0.000019 0.000006 df H 28.102657 6.409780 17.928329 -0.000035 -0.000058 -0.000004 df H 26.500270 8.631562 19.949127 -0.000026 -0.000052 0.000024 df H 29.886758 8.376053 20.026591 -0.000043 0.000043 0.000056 df H 28.276724 9.458128 8.582127 -0.000011 0.000058 -0.000016 df H 29.529542 9.629100 5.425368 -0.000064 0.000019 -0.000071 df H 26.440481 8.315060 5.977267 -0.000018 0.000040 -0.000019 df H 34.094507 22.015200 8.788135 -0.000118 0.000099 -0.000017 df H 31.467925 21.435226 6.707712 -0.000023 0.000028 -0.000040 df H 34.145564 19.336633 6.719704 0.000061 -0.000010 0.000008 df H 21.317509 14.800870 3.586723 0.000006 0.000120 -0.000014 df H 18.645127 16.166500 1.983509 0.000035 0.000065 -0.000082 df H 19.603523 12.992558 1.281232 -0.000037 0.000042 -0.000059 df H 18.269163 3.721619 8.591524 -0.000098 -0.000002 0.000018 df H 21.259399 2.140409 8.827477 -0.000004 -0.000056 -0.000109 df H 20.316018 3.560922 5.891880 -0.000175 -0.000093 -0.000055 df H 24.258066 4.696049 17.931123 0.000033 0.000023 0.000007 df H 21.915646 2.269631 17.587746 0.000059 -0.000089 0.000030 df H 22.250202 3.894388 20.546750 -0.000013 -0.000186 -0.000012 df H 20.069740 16.354864 24.524585 0.000023 -0.000017 0.000014 df H 20.180983 13.043007 25.242827 0.000029 -0.000034 -0.000029 df H 17.960303 14.202210 22.950005 0.000014 -0.000017 0.000005 df binding energy -20.8651580Ha -567.77008eV -13093.346kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6264931Ha Electrostatic = -1.5149556Ha Exchange-correlation = 7.3689939Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986253Ha ===================== Total DFT-D energy = -18979.0475680Ha Total Energy Binding E Time Iter Ef -18979.047568Ha -20.8651580Ha 18.4m 14 Df binding energy extrapolated to T=0K -20.8651580 Ha -567.77008 eV Evaluating last optimization step: Predicted energy change = -0.385E-04 Ha Actual energy change = -0.577E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.340801 9.756373 9.365572 2 S 6.763161 9.623846 11.197845 3 Au 8.955149 11.227523 4.648176 4 S 7.980116 12.342653 2.724481 5 Au 9.532690 12.882953 7.039340 6 Au 11.791335 14.452426 7.791285 7 Au 6.911231 13.647552 6.235480 8 Au 7.712942 8.151935 6.978395 9 Au 5.208862 9.351441 7.632613 10 Au 8.425416 5.504962 6.207463 11 Au 12.300773 11.883864 7.101490 12 Au 13.770964 10.617267 9.066383 13 Au 11.408964 13.560132 5.080531 14 Au 14.702980 10.894672 6.355369 15 Au 7.200132 11.070024 7.008460 16 S 3.634037 7.704906 8.413713 17 S 16.694799 9.853133 5.505571 18 Au 12.738615 8.955343 7.069976 19 Au 10.559383 11.477627 9.423262 20 S 11.170614 12.874684 11.307285 21 Au 11.627027 10.335480 4.694596 22 S 13.137525 10.696435 2.833941 23 Au 12.937391 6.196191 7.752729 24 S 10.874744 15.000653 3.210560 25 S 11.192330 16.623638 8.625997 26 Au 10.475966 7.052393 7.033878 27 S 15.106417 5.618220 8.615495 28 Au 12.417696 7.047764 5.052422 29 S 13.960154 6.807012 3.203609 30 S 15.072179 9.732175 10.894170 31 Au 8.593566 6.371166 8.948419 32 S 7.163592 5.677678 10.764272 33 S 6.549411 4.277829 5.318525 34 S 6.818209 15.904363 5.400506 35 Au 10.956719 8.702353 9.409254 36 S 11.807411 7.428831 11.283460 37 Au 9.519466 8.472749 4.636959 38 S 9.115961 7.021183 2.738801 39 Au 7.514431 13.003583 8.969089 40 Au 6.274873 9.439566 4.960315 41 S 5.364415 8.233796 3.078136 42 S 7.564144 14.572028 10.800627 43 Au 5.408638 6.672673 9.558898 44 Au 5.943715 6.266391 4.222366 45 Au 9.357418 15.600877 9.680744 46 Au 8.858893 15.458685 4.323211 47 Au 15.092415 7.687515 9.736784 48 Au 15.325511 8.320759 4.369376 49 Au 10.309827 5.291719 3.794393 50 S 11.569427 3.517322 4.695175 51 Au 11.034714 3.733685 6.978917 52 Au 11.172775 5.441604 10.192425 53 S 10.557050 3.369950 9.253860 54 Au 13.988030 12.618238 3.892837 55 S 14.910803 14.565723 4.845802 56 Au 14.919203 14.013330 7.134165 57 Au 13.238897 13.322852 10.280336 58 S 15.380798 13.824443 9.435570 59 Au 5.865117 12.159088 3.736351 60 S 3.673635 11.979005 4.587681 61 Au 4.085633 12.289392 6.888238 62 Au 5.388943 11.190802 10.102477 63 S 3.919049 12.789689 9.184852 64 Au 9.993234 9.991645 7.027646 65 C 3.548255 8.411425 3.303049 66 C 7.106790 3.178451 3.957450 67 C 2.605911 8.428226 9.753171 68 C 6.993788 3.866278 10.500315 69 C 2.224544 12.218769 9.607993 70 C 2.795855 13.516746 4.103433 71 C 7.958052 11.035687 1.431650 72 C 7.579241 10.608197 12.520799 73 C 6.099465 15.633570 10.474511 74 C 12.293710 17.086234 10.020757 75 C 11.935420 16.473211 3.500743 76 C 5.607141 16.023753 4.025405 77 C 12.041938 11.362450 1.515795 78 C 16.692328 14.570365 4.401163 79 C 15.744183 15.553039 9.939395 80 C 11.594157 11.654021 12.617276 81 C 16.734962 10.462099 10.609328 82 C 14.924224 4.381566 9.958910 83 C 14.718674 5.155956 3.484385 84 C 17.427835 10.877821 4.170360 85 C 10.292866 7.633837 1.466877 86 C 10.707978 1.968698 4.211325 87 C 11.834746 2.161764 9.781701 88 C 10.506909 7.643711 12.567742 89 H 3.054305 7.671442 2.660514 90 H 3.275592 9.428815 2.996733 91 H 3.263121 8.254520 4.349472 92 H 6.239478 2.947823 3.325596 93 H 7.480823 2.253169 4.413786 94 H 7.895386 3.652715 3.360414 95 H 3.200892 9.078246 10.405854 96 H 2.169296 7.605420 10.333557 97 H 1.802980 9.003590 9.275771 98 H 7.925252 3.398359 10.842047 99 H 6.834251 3.630041 9.442542 100 H 6.146728 3.513769 11.102294 101 H 2.136160 12.183672 10.701278 102 H 2.025485 11.230827 9.183949 103 H 1.517380 12.950786 9.197695 104 H 1.793433 13.482201 4.548445 105 H 2.718066 13.535521 3.008702 106 H 3.326913 14.404366 4.455677 107 H 7.600773 10.081176 1.834027 108 H 8.985778 10.929248 1.064331 109 H 7.307591 11.370375 0.614066 110 H 7.942140 11.568229 12.136523 111 H 8.416979 10.009083 12.898271 112 H 6.849942 10.775145 13.323904 113 H 6.215129 16.560308 11.050637 114 H 5.214285 15.082334 10.814491 115 H 6.001381 15.859684 9.407344 116 H 11.766449 17.815617 10.648633 117 H 13.187397 17.555819 9.590269 118 H 12.575120 16.208725 10.615580 119 H 11.927569 16.766694 4.556195 120 H 11.560022 17.293294 2.875602 121 H 12.957681 16.207105 3.204346 122 H 4.617421 16.178284 4.473663 123 H 5.609317 15.114286 3.412368 124 H 5.869581 16.894543 3.411358 125 H 11.418167 10.531308 1.165751 126 H 12.674666 11.721173 0.694031 127 H 11.412542 12.177951 1.889715 128 H 16.770980 14.593292 3.306938 129 H 17.203431 13.690810 4.799301 130 H 17.134011 15.482170 4.824232 131 H 15.005065 16.248203 9.533757 132 H 16.742204 15.802444 9.556623 133 H 15.745292 15.596329 11.035644 134 H 10.647413 11.295120 13.039906 135 H 12.174713 12.166089 13.394814 136 H 12.171151 10.816045 12.209979 137 H 16.694582 11.510490 10.929568 138 H 17.014510 10.415409 9.551035 139 H 17.458543 9.906728 11.219683 140 H 14.871286 3.391909 9.487263 141 H 14.023339 4.567626 10.556624 142 H 15.815391 4.432416 10.597616 143 H 14.963398 5.005026 4.541466 144 H 15.626361 5.095500 2.870981 145 H 13.991700 4.400140 3.163034 146 H 18.042036 11.649942 4.650481 147 H 16.652109 11.343033 3.549568 148 H 18.069054 10.232506 3.555914 149 H 11.280740 7.832283 1.898012 150 H 9.866576 8.554944 1.049628 151 H 10.373737 6.875365 0.677999 152 H 9.667625 1.969396 4.546439 153 H 11.249990 1.132656 4.671300 154 H 10.750774 1.884359 3.117849 155 H 12.836816 2.485042 9.488741 156 H 11.597260 1.201037 9.307034 157 H 11.774300 2.060821 10.872872 158 H 10.620449 8.654622 12.977851 159 H 10.679316 6.902062 13.357929 160 H 9.504183 7.515486 12.144620 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.356E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.199139 Norm of Displacement of Cartesian Coordinates: 0.141615 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 43 -18979.0475680 -0.0000577 0.000540 0.035168 Step 43 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.577270E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.539968E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.351683E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648562Ha -20.4661522Ha 1.52E-02 18.5m 1 Ef -18978.641454Ha -20.4590437Ha 1.18E-02 18.5m 2 Ef -18978.649618Ha -20.4672082Ha 2.44E-03 18.5m 3 Ef -18978.648981Ha -20.4665713Ha 1.17E-03 18.5m 4 Ef -18978.648895Ha -20.4664852Ha 8.27E-04 18.5m 5 Ef -18978.648859Ha -20.4664486Ha 5.56E-04 18.6m 6 Ef -18978.648860Ha -20.4664504Ha 9.06E-05 18.6m 7 Ef -18978.648881Ha -20.4664709Ha 3.86E-05 18.6m 8 Ef -18978.648885Ha -20.4664749Ha 1.79E-05 18.6m 9 Ef -18978.648886Ha -20.4664762Ha 1.09E-05 18.6m 10 Ef -18978.648887Ha -20.4664772Ha 6.14E-06 18.7m 11 Ef -18978.648888Ha -20.4664783Ha 2.15E-06 18.7m 12 Ef -18978.648889Ha -20.4664789Ha 9.26E-07 18.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16583Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.11444Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.765357 18.434612 17.698118 -0.000023 0.001792 0.000154 df S 12.790778 18.187823 21.163808 -0.000699 -0.001317 0.000060 df Au 16.925556 21.216865 8.777775 -0.000836 -0.001764 -0.000320 df S 15.081247 23.322898 5.144042 0.000325 0.001361 -0.000386 df Au 18.012866 24.342826 13.298646 -0.000031 -0.000321 -0.000114 df Au 22.278180 27.308940 14.719010 -0.000864 -0.002748 0.001279 df Au 13.060543 25.789945 11.784291 0.002420 -0.002871 -0.000760 df Au 14.578450 15.405033 13.187074 0.000255 0.000481 0.000148 df Au 9.848120 17.670447 14.422324 0.002765 0.001246 0.001187 df Au 15.919988 10.400671 11.730167 0.002262 0.004205 -0.001172 df Au 23.245498 22.457329 13.415531 0.000234 -0.000066 0.000413 df Au 26.023455 20.067182 17.132783 0.003343 0.000219 0.001386 df Au 21.556356 25.624249 9.597892 0.000819 0.002931 -0.001480 df Au 27.786843 20.586510 12.012389 -0.004035 -0.000396 -0.001193 df Au 13.609696 20.918545 13.241193 -0.000181 0.000123 0.000200 df S 6.866446 14.561585 15.898074 -0.000446 0.000036 0.000139 df S 31.552629 18.614495 10.407299 0.000284 0.000267 -0.000238 df Au 24.074110 16.924186 13.359403 -0.000299 0.000030 -0.000073 df Au 19.953743 21.691419 17.803780 0.001672 -0.001175 0.000072 df S 21.108025 24.325806 21.368779 -0.000883 0.001047 0.000248 df Au 21.972265 19.527758 8.866023 -0.001013 0.001445 -0.000108 df S 24.828726 20.212970 5.352298 0.001032 -0.001226 0.000321 df Au 24.444638 11.714289 14.649088 -0.002447 0.002385 0.000841 df S 20.550663 28.344714 6.064853 -0.000086 0.000190 0.000211 df S 21.150969 31.415292 16.293852 0.000480 0.000091 -0.000095 df Au 19.794547 13.329504 13.288270 0.000531 -0.000801 0.000144 df S 28.542072 10.619281 16.282564 0.000135 -0.000740 0.000208 df Au 23.466620 13.320890 9.545972 0.001964 -0.001682 -0.001424 df S 26.376318 12.865342 6.050324 0.000258 -0.000207 0.000008 df S 28.477328 18.396422 20.588789 0.000124 -0.000047 -0.000182 df Au 16.241235 12.038664 16.907739 -0.002033 -0.003409 0.001581 df S 13.539846 10.732369 20.339948 0.000094 -0.000279 -0.000124 df S 12.376168 8.075632 10.052267 -0.000243 -0.000654 -0.000197 df S 12.884566 30.055164 10.204725 -0.000626 0.000096 -0.000220 df Au 20.709266 16.447554 17.778355 -0.001360 -0.000609 0.000139 df S 22.311639 14.045559 21.325883 0.001658 0.000235 0.000132 df Au 17.988209 16.011172 8.757462 0.002001 0.000158 -0.000260 df S 17.227336 13.265186 5.172429 -0.000955 0.000138 0.000062 df Au 14.199404 24.573117 16.946687 -0.001718 0.002738 0.001254 df Au 11.859436 17.834139 9.373170 -0.002940 -0.001533 -0.001994 df S 10.138826 15.555565 5.817889 -0.000218 -0.000094 0.000187 df S 14.294481 27.535531 20.408987 -0.000320 0.000001 0.000037 df Au 10.220703 12.612867 18.063707 0.000330 0.000175 0.000135 df Au 11.231873 11.835836 7.981905 0.000307 0.000314 0.000006 df Au 17.682832 29.480858 18.290607 0.000040 0.000014 0.000033 df Au 16.739789 29.211648 8.168128 0.000370 -0.000227 -0.000241 df Au 28.516180 14.531142 18.397740 -0.000102 0.000329 0.000148 df Au 28.961451 15.722673 8.258249 -0.000391 0.000068 -0.000110 df Au 19.485023 10.001512 7.175446 0.000146 -0.000162 0.000030 df S 21.860151 6.644927 8.879463 -0.000321 0.000136 0.000040 df Au 20.854932 7.059595 13.194901 0.000019 -0.000081 -0.000036 df Au 21.118761 10.288972 19.262304 -0.001229 0.000177 0.000100 df S 19.954071 6.371914 17.494348 0.000833 -0.000416 -0.000182 df Au 26.434250 23.839968 7.364397 -0.001424 0.001197 -0.000663 df S 28.182449 27.522264 9.157640 0.001021 -0.000365 0.000297 df Au 28.199224 26.488036 13.484106 -0.000001 -0.000056 0.000308 df Au 25.011527 25.181035 19.418017 0.000383 -0.000690 -0.000057 df S 29.063964 26.130971 17.833937 -0.000182 0.000493 -0.000092 df Au 11.087113 22.981395 7.064611 0.000047 -0.000828 0.000141 df S 6.944622 22.637004 8.668552 -0.000413 0.000543 -0.000326 df Au 7.718817 23.219807 13.017312 -0.000023 0.000196 0.000122 df Au 10.186091 21.139525 19.088408 0.000790 0.000668 0.000163 df S 7.405090 24.161098 17.359685 -0.000819 -0.000382 0.000037 df Au 18.886844 18.881368 13.276083 0.000122 -0.000098 -0.000066 df C 6.707259 15.891066 6.244780 -0.000158 -0.000013 -0.000091 df C 13.426436 6.003585 7.474108 -0.000376 0.000155 0.000026 df C 4.923123 15.926060 18.430728 0.000067 -0.000378 0.000022 df C 13.213375 7.309272 19.842667 -0.000298 -0.000297 0.000144 df C 4.202842 23.082254 18.160628 0.000275 0.000190 -0.000096 df C 5.285454 25.543369 7.754253 0.000058 -0.000355 0.000318 df C 15.034948 20.853073 2.700748 -0.000080 0.000060 -0.000096 df C 14.328862 20.054102 23.661412 0.000348 -0.000113 -0.000050 df C 11.528166 29.544951 19.794474 0.000203 0.000362 0.000104 df C 23.232973 32.287862 18.930060 -0.000416 0.000128 0.000084 df C 22.555451 31.126710 6.613405 -0.000187 0.000179 -0.000181 df C 10.593955 30.281382 7.608597 0.000319 0.000437 -0.000070 df C 22.761806 21.472537 2.859927 0.000025 -0.000212 -0.000111 df C 31.547248 27.527004 8.309775 -0.000021 -0.000355 0.000133 df C 29.749638 29.396898 18.791761 -0.000433 0.000111 0.000019 df C 21.916456 22.019244 23.840629 0.000039 0.000119 0.000161 df C 31.622353 19.772545 20.058213 0.000286 -0.000211 0.000076 df C 28.196973 8.284588 18.824693 0.000135 0.000055 -0.000261 df C 27.804920 9.742721 6.576664 0.000201 -0.000388 0.000102 df C 32.938162 20.550391 7.884034 -0.000067 -0.000322 0.000056 df C 19.449827 14.425235 2.766829 0.000134 -0.000295 0.000123 df C 20.226177 3.720833 7.965652 -0.000103 0.000019 0.000137 df C 22.369445 4.089069 18.491849 0.000068 0.000303 -0.000179 df C 19.852961 14.451038 23.750792 -0.000017 0.000205 0.000113 df H 5.772933 14.495304 5.028130 0.000028 -0.000027 0.000012 df H 6.192142 17.815287 5.670624 0.000057 0.000076 0.000094 df H 6.168424 15.590339 8.221591 -0.000016 -0.000080 -0.000029 df H 11.788969 5.582353 6.273371 0.000001 -0.000071 0.000054 df H 14.123348 4.248118 8.330646 0.000246 0.000047 -0.000001 df H 14.924653 6.897541 6.354693 0.000115 -0.000057 0.000028 df H 6.045410 17.164091 19.656292 -0.000033 0.000082 -0.000061 df H 4.110060 14.370054 19.534553 -0.000043 -0.000012 -0.000081 df H 3.398502 17.004684 17.530159 0.000040 0.000157 0.000025 df H 14.972937 6.422529 20.487099 0.000055 -0.000001 -0.000068 df H 12.910353 6.862882 17.843998 0.000171 0.000001 -0.000036 df H 11.612362 6.646421 20.981553 0.000023 0.000058 -0.000065 df H 4.042654 22.998359 20.226295 -0.000111 -0.000158 0.000009 df H 3.820766 21.223053 17.343853 -0.000014 -0.000096 -0.000081 df H 2.868065 24.475927 17.400995 -0.000030 -0.000027 0.000033 df H 3.382881 25.466390 8.575334 0.000043 0.000205 0.000017 df H 5.162980 25.593148 5.684511 -0.000014 0.000186 -0.000065 df H 6.277781 27.218934 8.440960 0.000146 0.000157 -0.000111 df H 14.353232 19.051657 3.461018 0.000002 0.000059 0.000026 df H 16.977351 20.646387 2.009165 0.000015 -0.000066 0.000053 df H 13.809068 21.489597 1.154849 0.000173 0.000148 -0.000042 df H 15.018897 21.864977 22.931164 -0.000196 0.000036 0.000028 df H 15.906081 18.920453 24.384625 -0.000168 -0.000072 0.000052 df H 12.945476 20.377886 25.172677 -0.000079 0.000027 -0.000001 df H 11.745349 31.291725 20.890132 0.000028 -0.000071 -0.000010 df H 9.853442 28.501042 20.428984 -0.000078 -0.000073 -0.000057 df H 11.345554 29.977578 17.778658 -0.000141 -0.000144 -0.000018 df H 22.237474 33.665962 20.117253 -0.000036 -0.000123 0.000026 df H 24.922583 33.173950 18.116420 0.000033 0.000034 0.000028 df H 23.765524 30.628548 20.052121 0.000249 -0.000038 -0.000141 df H 22.541380 31.680249 8.608348 0.000065 -0.000080 0.000041 df H 21.845468 32.677080 5.433357 -0.000003 -0.000064 0.000003 df H 24.487450 30.623897 6.053772 0.000058 -0.000030 0.000091 df H 8.722187 30.557316 8.457850 -0.000087 -0.000293 0.000012 df H 10.605718 28.568242 6.441806 -0.000145 -0.000083 0.000079 df H 11.079583 31.935696 6.456884 -0.000051 -0.000046 0.000108 df H 21.578301 19.904660 2.200918 0.000009 0.000028 0.000014 df H 23.959473 22.144492 1.305988 0.000033 0.000000 0.000043 df H 21.578178 23.019137 3.564166 0.000078 0.000036 -0.000008 df H 31.689704 27.550694 6.241267 0.000080 0.000047 -0.000038 df H 32.514885 25.871460 9.073976 -0.000015 0.000051 0.000094 df H 32.381975 29.258216 9.091015 -0.000024 0.000138 -0.000131 df H 28.369540 30.714582 18.002893 -0.000013 -0.000034 -0.000134 df H 31.647509 29.858286 18.094568 0.000056 0.000040 0.000006 df H 29.722283 29.480240 20.863026 0.000186 0.000014 0.000041 df H 20.130070 21.338189 24.642607 0.000021 -0.000004 -0.000033 df H 23.014714 22.988496 25.308104 -0.000072 0.000042 -0.000049 df H 23.008687 20.438435 23.068034 -0.000106 -0.000023 -0.000069 df H 31.548603 21.752485 20.668203 -0.000015 0.000068 -0.000085 df H 32.152628 19.689761 18.058654 -0.000062 0.000146 -0.000012 df H 32.985810 18.717135 21.210543 -0.000070 0.000012 0.000006 df H 28.115238 6.412885 17.935542 0.000015 0.000005 -0.000022 df H 26.485073 8.628805 19.942559 -0.000025 -0.000008 0.000059 df H 29.872511 8.393451 20.042645 -0.000062 0.000070 0.000090 df H 28.267314 9.454212 8.573825 -0.000005 0.000054 -0.000015 df H 29.520123 9.627073 5.417544 -0.000048 0.000026 -0.000042 df H 26.428353 8.317775 5.968096 -0.000025 0.000084 -0.000012 df H 34.087163 22.018438 8.791831 -0.000088 0.000123 -0.000029 df H 31.473403 21.419022 6.701886 -0.000015 0.000050 0.000002 df H 34.162850 19.333964 6.733906 0.000121 0.000030 0.000123 df H 21.316235 14.801751 3.581527 -0.000039 0.000138 0.000033 df H 18.641132 16.165064 1.980019 0.000011 0.000046 -0.000059 df H 19.601310 12.991732 1.276322 -0.000115 0.000048 -0.000026 df H 18.260072 3.727652 8.598098 -0.000051 0.000011 0.000058 df H 21.245794 2.139626 8.837959 -0.000029 -0.000045 -0.000059 df H 20.309484 3.560803 5.899661 -0.000129 -0.000038 -0.000007 df H 24.262221 4.700410 17.936003 0.000007 0.000047 0.000019 df H 21.920117 2.273121 17.596236 0.000071 -0.000060 0.000010 df H 22.257033 3.901030 20.554154 0.000005 -0.000134 -0.000016 df H 20.074769 16.356956 24.534288 0.000080 -0.000085 0.000011 df H 20.171505 13.041686 25.238177 0.000002 -0.000069 -0.000047 df H 17.958221 14.217655 22.948171 0.000023 -0.000078 -0.000010 df binding energy -20.8652107Ha -567.77151eV -13093.379kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6110702Ha Electrostatic = -1.5302114Ha Exchange-correlation = 7.3688804Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987319Ha ===================== Total DFT-D energy = -18979.0476208Ha Total Energy Binding E Time Iter Ef -18979.047621Ha -20.8652107Ha 18.8m 14 Df binding energy extrapolated to T=0K -20.8652107 Ha -567.77151 eV Evaluating last optimization step: Predicted energy change = -0.356E-04 Ha Actual energy change = -0.528E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.342668 9.755176 9.365441 2 S 6.768588 9.624581 11.199405 3 Au 8.956618 11.227482 4.644998 4 S 7.980652 12.341946 2.722110 5 Au 9.531998 12.881669 7.037341 6 Au 11.789105 14.451269 7.788965 7 Au 6.911342 13.647451 6.235978 8 Au 7.714584 8.151992 6.978299 9 Au 5.211401 9.350798 7.631965 10 Au 8.424495 5.503798 6.207337 11 Au 12.300988 11.883907 7.099193 12 Au 13.771019 10.619096 9.066278 13 Au 11.407133 13.559769 5.078986 14 Au 14.704164 10.893912 6.356682 15 Au 7.201941 11.069617 7.006938 16 S 3.633567 7.705659 8.412899 17 S 16.696932 9.850367 5.507306 18 Au 12.739470 8.955894 7.069492 19 Au 10.559066 11.478604 9.421355 20 S 11.169886 12.872662 11.307871 21 Au 11.627222 10.333644 4.691697 22 S 13.138796 10.696243 2.832314 23 Au 12.935545 6.198935 7.751964 24 S 10.874942 14.999377 3.209382 25 S 11.192611 16.624256 8.622335 26 Au 10.474823 7.053670 7.031849 27 S 15.103814 5.619481 8.616362 28 Au 12.418001 7.049111 5.051511 29 S 13.957746 6.808046 3.201694 30 S 15.069553 9.734968 10.895118 31 Au 8.594491 6.370587 8.947190 32 S 7.164978 5.679325 10.763437 33 S 6.549186 4.273440 5.319431 34 S 6.818219 15.904508 5.400108 35 Au 10.958871 8.703670 9.407900 36 S 11.806811 7.432590 11.285171 37 Au 9.518950 8.472747 4.634249 38 S 9.116314 7.019634 2.737132 39 Au 7.514001 13.003534 8.967801 40 Au 6.275744 9.437420 4.960068 41 S 5.365236 8.231650 3.078694 42 S 7.564314 14.571176 10.799971 43 Au 5.408563 6.674442 9.558902 44 Au 5.943651 6.263255 4.223842 45 Au 9.357352 15.600598 9.678972 46 Au 8.858315 15.458138 4.322387 47 Au 15.090113 7.689549 9.735665 48 Au 15.325740 8.320080 4.370077 49 Au 10.311030 5.292572 3.797082 50 S 11.567894 3.516344 4.698810 51 Au 11.035955 3.735777 6.982441 52 Au 11.175567 5.444690 10.193172 53 S 10.559240 3.371872 9.257610 54 Au 13.988403 12.615568 3.897071 55 S 14.913510 14.564155 4.846014 56 Au 14.922387 14.016865 7.135482 57 Au 13.235530 13.325230 10.275572 58 S 15.379988 13.827914 9.437313 59 Au 5.867048 12.161230 3.738431 60 S 3.674936 11.978986 4.587200 61 Au 4.084622 12.287392 6.888465 62 Au 5.390247 11.186555 10.101150 63 S 3.918605 12.785502 9.186350 64 Au 9.994488 9.991589 7.025401 65 C 3.549328 8.409190 3.304595 66 C 7.104964 3.176960 3.955128 67 C 2.605204 8.427708 9.753121 68 C 6.992217 3.867900 10.500287 69 C 2.224048 12.214603 9.610190 70 C 2.796942 13.516969 4.103374 71 C 7.956152 11.034971 1.429174 72 C 7.582507 10.612174 12.521080 73 C 6.100442 15.634515 10.474785 74 C 12.294360 17.086001 10.017356 75 C 11.935831 16.471546 3.499663 76 C 5.606079 16.024217 4.026296 77 C 12.045029 11.362777 1.513408 78 C 16.694084 14.566663 4.397344 79 C 15.742830 15.556169 9.944172 80 C 11.597689 11.652082 12.615918 81 C 16.733828 10.463180 10.614349 82 C 14.921196 4.384015 9.961598 83 C 14.713730 5.155626 3.480221 84 C 17.430125 10.874799 4.172051 85 C 10.292405 7.633505 1.464143 86 C 10.703232 1.968980 4.215241 87 C 11.837400 2.163842 9.785465 88 C 10.505735 7.647160 12.568378 89 H 3.054904 7.670585 2.660772 90 H 3.276741 9.427444 3.000765 91 H 3.264189 8.250052 4.350679 92 H 6.238454 2.954054 3.319725 93 H 7.473754 2.248007 4.408388 94 H 7.897786 3.650022 3.362759 95 H 3.199093 9.082846 10.401662 96 H 2.174950 7.604305 10.337240 97 H 1.798410 8.998491 9.276561 98 H 7.923337 3.398656 10.841306 99 H 6.831864 3.631681 9.442637 100 H 6.144998 3.517135 11.102959 101 H 2.139280 12.170207 10.703295 102 H 2.021862 11.230756 9.177972 103 H 1.517715 12.952103 9.208210 104 H 1.790143 13.476233 4.537871 105 H 2.732131 13.543311 3.008114 106 H 3.322059 14.403640 4.466764 107 H 7.595403 10.081703 1.831492 108 H 8.984027 10.925597 1.063204 109 H 7.307444 11.371805 0.611120 110 H 7.947658 11.570448 12.134650 111 H 8.417136 10.012272 12.903788 112 H 6.850451 10.783513 13.320807 113 H 6.215371 16.558868 11.054582 114 H 5.214217 15.082102 10.810553 115 H 6.003809 15.863451 9.408060 116 H 11.767564 17.815260 10.645592 117 H 13.188463 17.554898 9.586797 118 H 12.576174 16.207930 10.611126 119 H 11.928385 16.764466 4.555341 120 H 11.560124 17.291966 2.875209 121 H 12.958200 16.205468 3.203518 122 H 4.615583 16.170235 4.475702 123 H 5.612304 15.117662 3.408857 124 H 5.863063 16.899643 3.416836 125 H 11.418745 10.533092 1.164676 126 H 12.678807 11.718361 0.691099 127 H 11.418680 12.181203 1.886075 128 H 16.769469 14.579200 3.302736 129 H 17.206136 13.690587 4.801741 130 H 17.135803 15.482781 4.810758 131 H 15.012514 16.253457 9.526721 132 H 16.747141 15.800324 9.575233 133 H 15.728355 15.600271 11.040238 134 H 10.652374 11.291683 13.040306 135 H 12.178862 12.164988 13.392472 136 H 12.175673 10.815554 12.207078 137 H 16.694802 11.510919 10.937142 138 H 17.014438 10.419373 9.556228 139 H 17.455339 9.904681 11.224136 140 H 14.877943 3.393552 9.491080 141 H 14.015297 4.566167 10.553148 142 H 15.807852 4.441623 10.606111 143 H 14.958418 5.002953 4.537073 144 H 15.621377 5.094428 2.866841 145 H 13.985282 4.401577 3.158181 146 H 18.038150 11.651656 4.652437 147 H 16.655008 11.334459 3.546485 148 H 18.078202 10.231093 3.563429 149 H 11.280066 7.832749 1.895262 150 H 9.864462 8.554183 1.047781 151 H 10.372566 6.874928 0.675400 152 H 9.662814 1.972588 4.549918 153 H 11.242790 1.132241 4.676846 154 H 10.747316 1.884296 3.121966 155 H 12.839015 2.487350 9.491324 156 H 11.599627 1.202884 9.311527 157 H 11.777914 2.064336 10.876790 158 H 10.623110 8.655728 12.982986 159 H 10.674301 6.901363 13.355468 160 H 9.503081 7.523659 12.143649 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.383E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.168670 Norm of Displacement of Cartesian Coordinates: 0.139807 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 44 -18979.0476208 -0.0000528 0.000558 0.037376 Step 44 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.527753E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.557953E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.373764E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648434Ha -20.4660237Ha 1.51E-02 18.9m 1 Ef -18978.641345Ha -20.4589354Ha 1.18E-02 18.9m 2 Ef -18978.649493Ha -20.4670828Ha 2.45E-03 18.9m 3 Ef -18978.648856Ha -20.4664464Ha 1.18E-03 18.9m 4 Ef -18978.648770Ha -20.4663600Ha 8.29E-04 18.9m 5 Ef -18978.648733Ha -20.4663234Ha 5.54E-04 19.0m 6 Ef -18978.648736Ha -20.4663264Ha 9.08E-05 19.0m 7 Ef -18978.648757Ha -20.4663468Ha 3.90E-05 19.0m 8 Ef -18978.648761Ha -20.4663512Ha 1.85E-05 19.0m 9 Ef -18978.648763Ha -20.4663526Ha 1.11E-05 19.0m 10 Ef -18978.648763Ha -20.4663533Ha 6.72E-06 19.1m 11 Ef -18978.648764Ha -20.4663543Ha 2.40E-06 19.1m 12 Ef -18978.648765Ha -20.4663548Ha 1.07E-06 19.1m 13 Ef -18978.648765Ha -20.4663549Ha 6.42E-07 19.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16586Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.11437Ha -3.112eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.768829 18.432852 17.698360 -0.000079 0.001721 0.000349 df S 12.801761 18.189229 21.166062 -0.000392 -0.001188 -0.000038 df Au 16.928041 21.216583 8.773743 -0.000863 -0.001687 -0.000432 df S 15.085157 23.319450 5.141030 0.000354 0.001257 -0.000232 df Au 18.011140 24.341596 13.295840 -0.000034 -0.000258 -0.000166 df Au 22.273537 27.306470 14.714141 -0.000906 -0.002979 0.001152 df Au 13.060864 25.788357 11.785171 0.002504 -0.003022 -0.000631 df Au 14.579912 15.403556 13.187045 0.000212 0.000446 0.000175 df Au 9.853262 17.668994 14.422031 0.002966 0.001287 0.001121 df Au 15.917888 10.398597 11.729560 0.002221 0.004199 -0.001175 df Au 23.245791 22.457516 13.411080 0.000152 0.000112 0.000372 df Au 26.024049 20.070538 17.133067 0.003423 0.000147 0.001539 df Au 21.552186 25.623257 9.595936 0.000703 0.003005 -0.001426 df Au 27.788870 20.584604 12.015429 -0.004214 -0.000342 -0.001082 df Au 13.612358 20.917220 13.238549 -0.000221 0.000205 0.000161 df S 6.865509 14.562868 15.895500 -0.000384 -0.000000 0.000124 df S 31.558157 18.609063 10.413931 0.000449 0.000086 -0.000255 df Au 24.076279 16.925587 13.359058 -0.000214 -0.000116 -0.000044 df Au 19.953218 21.692830 17.800326 0.001609 -0.001151 0.000108 df S 21.107676 24.322533 21.367136 -0.000846 0.000847 0.000373 df Au 21.972009 19.523977 8.860581 -0.001078 0.001452 -0.000198 df S 24.829725 20.211104 5.348757 0.000999 -0.001063 0.000202 df Au 24.439929 11.721212 14.649406 -0.002455 0.002568 0.000828 df S 20.552315 28.341510 6.062958 0.000097 0.000108 0.000274 df S 21.148747 31.415610 16.286181 0.000577 0.000234 -0.000263 df Au 19.790840 13.332653 13.285287 0.000504 -0.000756 0.000170 df S 28.535807 10.624825 16.284419 0.000008 -0.000467 0.000107 df Au 23.465188 13.324648 9.544783 0.002065 -0.001720 -0.001502 df S 26.371375 12.871588 6.048913 0.000043 -0.000480 -0.000028 df S 28.473302 18.403229 20.591392 0.000111 0.000277 -0.000157 df Au 16.242100 12.039080 16.906381 -0.002044 -0.003363 0.001521 df S 13.540688 10.737452 20.338779 0.000195 -0.000302 -0.000121 df S 12.376367 8.069516 10.051733 -0.000257 -0.000663 -0.000116 df S 12.886573 30.053626 10.203526 -0.000500 0.000104 -0.000340 df Au 20.711538 16.449458 17.775956 -0.001400 -0.000597 0.000183 df S 22.308769 14.051339 21.327210 0.001424 0.000203 0.000123 df Au 17.986738 16.010678 8.753131 0.002039 0.000167 -0.000263 df S 17.227269 13.262494 5.169659 -0.001044 0.000114 0.000110 df Au 14.198732 24.571669 16.944887 -0.001718 0.002741 0.001186 df Au 11.861630 17.829529 9.373297 -0.002938 -0.001615 -0.001911 df S 10.140334 15.552718 5.818073 -0.000285 0.000055 0.000096 df S 14.295172 27.532049 20.408605 -0.000317 -0.000059 0.000066 df Au 10.220166 12.615813 18.060766 0.000194 0.000211 0.000068 df Au 11.231994 11.831445 7.983517 0.000290 0.000188 0.000059 df Au 17.680897 29.478961 18.286597 -0.000119 -0.000077 0.000090 df Au 16.740421 29.209939 8.168252 0.000136 -0.000192 -0.000073 df Au 28.511554 14.536386 18.396192 -0.000094 -0.000024 -0.000131 df Au 28.962336 15.722126 8.264981 -0.000225 0.000294 0.000089 df Au 19.488074 10.003813 7.179842 0.000163 -0.000097 0.000155 df S 21.860546 6.645025 8.886105 -0.000310 0.000081 0.000227 df Au 20.856984 7.065647 13.200332 0.000097 0.000041 -0.000090 df Au 21.121327 10.293904 19.264039 -0.001112 0.000212 0.000036 df S 19.955004 6.376707 17.499410 0.000742 -0.000304 -0.000203 df Au 26.432403 23.832617 7.372417 -0.001469 0.001070 -0.000514 df S 28.183704 27.516654 9.158814 0.001031 -0.000439 0.000305 df Au 28.206176 26.494117 13.486802 -0.000048 -0.000050 0.000281 df Au 25.006994 25.185160 19.408718 0.000336 -0.000643 -0.000265 df S 29.064408 26.136663 17.837160 -0.000152 0.000401 -0.000082 df Au 11.093446 22.983365 7.067260 0.000025 -0.000767 0.000241 df S 6.951138 22.636006 8.667199 -0.000242 0.000498 -0.000249 df Au 7.721227 23.213978 13.016048 0.000029 0.000172 -0.000053 df Au 10.188891 21.132154 19.087971 0.000685 0.000628 0.000084 df S 7.406975 24.151819 17.359774 -0.000688 -0.000404 0.000070 df Au 18.888437 18.881307 13.272720 0.000151 -0.000103 -0.000063 df C 6.709767 15.888648 6.247821 0.000014 -0.000045 -0.000033 df C 13.425060 6.003034 7.467486 -0.000371 0.000097 -0.000035 df C 4.923310 15.925055 18.431128 -0.000024 -0.000408 0.000068 df C 13.211932 7.314333 19.845051 -0.000273 -0.000235 0.000094 df C 4.203244 23.076560 18.163850 0.000047 0.000135 0.000079 df C 5.288355 25.541667 7.753364 -0.000282 -0.000327 0.000126 df C 15.030996 20.847902 2.699191 0.000064 0.000015 -0.000181 df C 14.336292 20.061727 23.660741 0.000433 -0.000137 -0.000065 df C 11.528401 29.542197 19.797042 0.000244 0.000522 0.000116 df C 23.233791 32.286240 18.921437 -0.000379 0.000154 0.000220 df C 22.558233 31.122057 6.612231 -0.000156 0.000055 -0.000254 df C 10.595574 30.279590 7.607997 0.000327 0.000444 -0.000055 df C 22.764017 21.475288 2.858627 0.000009 -0.000348 -0.000021 df C 31.546114 27.519372 8.300369 0.000111 -0.000094 0.000115 df C 29.749356 29.400888 18.804757 -0.000224 0.000335 0.000118 df C 21.926118 22.017247 23.835788 -0.000133 0.000071 0.000033 df C 31.620594 19.776093 20.068031 0.000255 -0.000210 0.000093 df C 28.189245 8.290819 18.829176 0.000045 -0.000203 -0.000105 df C 27.793046 9.745786 6.567682 0.000066 -0.000238 0.000027 df C 32.941431 20.544320 7.888342 -0.000180 -0.000286 -0.000105 df C 19.446904 14.427310 2.761681 0.000289 -0.000068 -0.000157 df C 20.222997 3.722015 7.972030 -0.000169 -0.000185 -0.000159 df C 22.369935 4.092005 18.497092 0.000038 0.000034 -0.000088 df C 19.848940 14.456527 23.749680 0.000079 0.000308 0.000043 df H 5.773704 14.495275 5.029568 0.000000 -0.000029 -0.000006 df H 6.194296 17.813915 5.677057 0.000040 0.000096 0.000092 df H 6.171424 15.585027 8.224337 -0.000046 -0.000088 -0.000034 df H 11.789676 5.597942 6.258950 0.000016 -0.000018 0.000068 df H 14.109559 4.239787 8.318055 0.000261 0.000038 0.000004 df H 14.931412 6.894895 6.357499 0.000085 -0.000058 0.000022 df H 6.044526 17.171593 19.649009 -0.000037 0.000079 -0.000084 df H 4.123295 14.367750 19.542480 0.000014 -0.000009 -0.000065 df H 3.390600 16.994323 17.533020 0.000041 0.000179 0.000024 df H 14.971260 6.426594 20.488953 0.000058 -0.000021 -0.000050 df H 12.906292 6.865976 17.847227 0.000149 0.000001 -0.000025 df H 11.611477 6.653808 20.986153 0.000016 0.000062 -0.000054 df H 4.050183 22.983261 20.229355 -0.000027 -0.000152 -0.000049 df H 3.814317 21.222725 17.338165 -0.000005 -0.000100 -0.000105 df H 2.871167 24.478727 17.414868 -0.000015 0.000009 -0.000006 df H 3.378024 25.449066 8.554686 0.000077 0.000219 0.000133 df H 5.190275 25.604755 5.683198 0.000182 0.000226 0.000010 df H 6.266504 27.216273 8.462080 0.000189 0.000145 -0.000146 df H 14.343691 19.049255 3.461245 -0.000085 0.000075 0.000025 df H 16.972289 20.635789 2.006426 -0.000000 -0.000053 0.000070 df H 13.804660 21.486657 1.154524 0.000114 0.000133 -0.000014 df H 15.031694 21.868750 22.926071 -0.000216 0.000029 0.000027 df H 15.908452 18.927123 24.393051 -0.000240 -0.000091 0.000053 df H 12.948727 20.393884 25.166346 -0.000098 0.000039 -0.000001 df H 11.742544 31.284266 20.900423 0.000036 -0.000130 0.000018 df H 9.852795 28.494657 20.423593 -0.000120 -0.000084 -0.000095 df H 11.348880 29.981958 17.782453 -0.000166 -0.000194 -0.000023 df H 22.242205 33.668365 20.107108 -0.000027 -0.000128 0.000004 df H 24.925620 33.166409 18.105800 0.000067 0.000010 0.000007 df H 23.762410 30.626586 20.044738 0.000240 -0.000028 -0.000155 df H 22.544880 31.674913 8.607468 0.000058 -0.000050 0.000053 df H 21.847606 32.673631 5.434048 -0.000041 -0.000042 0.000035 df H 24.490061 30.619497 6.051973 0.000057 -0.000022 0.000115 df H 8.721992 30.542432 8.457354 -0.000093 -0.000296 0.000006 df H 10.616313 28.572177 6.432818 -0.000118 -0.000077 0.000043 df H 11.072947 31.941919 6.464563 -0.000081 -0.000056 0.000141 df H 21.576343 19.910642 2.199843 0.000033 0.000053 -0.000003 df H 23.961840 22.145045 1.303751 0.000023 0.000015 0.000025 df H 21.585329 23.025146 3.564033 0.000146 0.000070 0.000006 df H 31.680044 27.527413 6.231329 0.000034 -0.000035 -0.000017 df H 32.515760 25.867817 9.070794 -0.000051 -0.000020 0.000046 df H 32.382971 29.255554 9.067406 -0.000052 0.000072 -0.000111 df H 28.383803 30.723470 17.999386 0.000035 -0.000044 -0.000124 df H 31.657011 29.855736 18.131944 -0.000059 -0.000002 -0.000013 df H 29.693791 29.482475 20.875370 0.000071 -0.000052 0.000012 df H 20.143279 21.331852 24.641785 0.000036 0.000059 -0.000005 df H 23.024848 22.989302 25.301322 -0.000038 0.000049 -0.000035 df H 23.022692 20.440220 23.061564 -0.000007 0.000032 -0.000054 df H 31.549970 21.754560 20.683313 0.000012 0.000084 -0.000063 df H 32.153185 19.697524 18.068924 -0.000062 0.000137 -0.000005 df H 32.980460 18.714654 21.218961 -0.000096 -0.000003 -0.000003 df H 28.122082 6.418485 17.940992 0.000086 0.000082 -0.000021 df H 26.469349 8.629318 19.936648 -0.000026 0.000037 0.000059 df H 29.858047 8.408904 20.055683 -0.000042 0.000057 0.000093 df H 28.254519 9.450950 8.564211 0.000006 0.000025 -0.000014 df H 29.508987 9.628802 5.409723 -0.000014 0.000018 0.000000 df H 26.413891 8.324702 5.955905 -0.000025 0.000090 0.000004 df H 34.082008 22.019586 8.795004 -0.000045 0.000111 -0.000036 df H 31.476285 21.403190 6.699845 0.000003 0.000023 0.000014 df H 34.175167 19.330234 6.745971 0.000145 0.000082 0.000215 df H 21.313313 14.804277 3.575946 -0.000070 0.000094 0.000066 df H 18.634130 16.166574 1.978530 -0.000024 0.000003 -0.000013 df H 19.597687 12.994402 1.270637 -0.000132 0.000028 0.000014 df H 18.256054 3.733677 8.601588 -0.000009 0.000014 0.000117 df H 21.237444 2.140678 8.850105 -0.000074 -0.000019 0.000023 df H 20.311296 3.560312 5.906689 -0.000085 0.000030 0.000058 df H 24.262211 4.701777 17.937484 0.000012 0.000063 0.000027 df H 21.917991 2.276002 17.603323 0.000103 0.000004 -0.000044 df H 22.260854 3.908564 20.559873 0.000060 -0.000035 -0.000023 df H 20.076450 16.358842 24.540218 0.000111 -0.000128 0.000017 df H 20.160756 13.041097 25.232713 -0.000028 -0.000091 -0.000051 df H 17.954330 14.231019 22.944436 0.000025 -0.000109 -0.000015 df binding energy -20.8652660Ha -567.77302eV -13093.414kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6107942Ha Electrostatic = -1.5315152Ha Exchange-correlation = 7.3700322Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989111Ha ===================== Total DFT-D energy = -18979.0476761Ha Total Energy Binding E Time Iter Ef -18979.047676Ha -20.8652660Ha 19.2m 15 Df binding energy extrapolated to T=0K -20.8652660 Ha -567.77302 eV Evaluating last optimization step: Predicted energy change = -0.383E-04 Ha Actual energy change = -0.553E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.344505 9.754245 9.365569 2 S 6.774400 9.625326 11.200598 3 Au 8.957934 11.227332 4.642865 4 S 7.982722 12.340122 2.720516 5 Au 9.531085 12.881018 7.035856 6 Au 11.786648 14.449962 7.786388 7 Au 6.911512 13.646611 6.236444 8 Au 7.715357 8.151211 6.978284 9 Au 5.214122 9.350029 7.631810 10 Au 8.423384 5.502701 6.207016 11 Au 12.301143 11.884005 7.096838 12 Au 13.771334 10.620871 9.066429 13 Au 11.404926 13.559244 5.077951 14 Au 14.705237 10.892903 6.358291 15 Au 7.203349 11.068916 7.005538 16 S 3.633071 7.706338 8.411536 17 S 16.699858 9.847492 5.510815 18 Au 12.740618 8.956635 7.069309 19 Au 10.558788 11.479351 9.419527 20 S 11.169701 12.870930 11.307001 21 Au 11.627087 10.331644 4.688817 22 S 13.139325 10.695256 2.830440 23 Au 12.933053 6.202598 7.752132 24 S 10.875817 14.997681 3.208379 25 S 11.191435 16.624425 8.618276 26 Au 10.472862 7.055336 7.030271 27 S 15.100499 5.622415 8.617343 28 Au 12.417242 7.051100 5.050882 29 S 13.955131 6.811351 3.200947 30 S 15.067422 9.738569 10.896496 31 Au 8.594949 6.370807 8.946472 32 S 7.165424 5.682015 10.762818 33 S 6.549291 4.270204 5.319148 34 S 6.819281 15.903694 5.399473 35 Au 10.960074 8.704678 9.406631 36 S 11.805292 7.435648 11.285874 37 Au 9.518172 8.472486 4.631958 38 S 9.116278 7.018209 2.735666 39 Au 7.513645 13.002767 8.966848 40 Au 6.276904 9.434980 4.960135 41 S 5.366034 8.230144 3.078792 42 S 7.564679 14.569333 10.799769 43 Au 5.408279 6.676001 9.557346 44 Au 5.943716 6.260931 4.224695 45 Au 9.356328 15.599594 9.676851 46 Au 8.858649 15.457234 4.322453 47 Au 15.087665 7.692324 9.734846 48 Au 15.326208 8.319791 4.373639 49 Au 10.312645 5.293790 3.799409 50 S 11.568103 3.516396 4.702324 51 Au 11.037040 3.738980 6.985315 52 Au 11.176925 5.447299 10.194090 53 S 10.559733 3.374408 9.260289 54 Au 13.987425 12.611678 3.901315 55 S 14.914174 14.561186 4.846636 56 Au 14.926065 14.020083 7.136908 57 Au 13.233131 13.327413 10.270651 58 S 15.380223 13.830927 9.439019 59 Au 5.870399 12.162273 3.739833 60 S 3.678384 11.978459 4.586484 61 Au 4.085898 12.284308 6.887796 62 Au 5.391729 11.182654 10.100919 63 S 3.919603 12.780592 9.186397 64 Au 9.995330 9.991557 7.023621 65 C 3.550656 8.407910 3.306204 66 C 7.104236 3.176669 3.951623 67 C 2.605304 8.427176 9.753333 68 C 6.991453 3.870578 10.501549 69 C 2.224261 12.211590 9.611895 70 C 2.798477 13.516068 4.102903 71 C 7.954061 11.032235 1.428351 72 C 7.586439 10.616209 12.520725 73 C 6.100567 15.633057 10.476143 74 C 12.294793 17.085143 10.012794 75 C 11.937303 16.469083 3.499042 76 C 5.606936 16.023269 4.025979 77 C 12.046199 11.364233 1.512720 78 C 16.693485 14.562624 4.392366 79 C 15.742681 15.558280 9.951049 80 C 11.602802 11.651025 12.613356 81 C 16.732898 10.465058 10.619545 82 C 14.917106 4.387313 9.963971 83 C 14.707447 5.157248 3.475468 84 C 17.431855 10.871586 4.174331 85 C 10.290858 7.634604 1.461418 86 C 10.701549 1.969606 4.218616 87 C 11.837660 2.165396 9.788240 88 C 10.503607 7.650065 12.567789 89 H 3.055313 7.670569 2.661533 90 H 3.277880 9.426718 3.004169 91 H 3.265777 8.247241 4.352132 92 H 6.238828 2.962303 3.312094 93 H 7.466457 2.243598 4.401725 94 H 7.901363 3.648621 3.364243 95 H 3.198625 9.086816 10.397808 96 H 2.181954 7.603086 10.341435 97 H 1.794228 8.993008 9.278074 98 H 7.922449 3.400807 10.842287 99 H 6.829716 3.633318 9.444346 100 H 6.144529 3.521043 11.105394 101 H 2.143265 12.162218 10.704913 102 H 2.018450 11.230582 9.174962 103 H 1.519356 12.953585 9.215551 104 H 1.787574 13.467066 4.526945 105 H 2.746575 13.549453 3.007419 106 H 3.316091 14.402232 4.477940 107 H 7.590355 10.080431 1.831612 108 H 8.981349 10.919989 1.061755 109 H 7.305111 11.370249 0.610948 110 H 7.954430 11.572444 12.131955 111 H 8.418390 10.015802 12.908247 112 H 6.852171 10.791979 13.317457 113 H 6.213887 16.554921 11.060027 114 H 5.213875 15.078723 10.807700 115 H 6.005569 15.865769 9.410069 116 H 11.770068 17.816532 10.640223 117 H 13.190070 17.550908 9.581177 118 H 12.574526 16.206891 10.607218 119 H 11.930237 16.761642 4.554876 120 H 11.561255 17.290141 2.875574 121 H 12.959582 16.203140 3.202566 122 H 4.615480 16.162359 4.475439 123 H 5.617911 15.119745 3.404101 124 H 5.859551 16.902936 3.420899 125 H 11.417709 10.536258 1.164107 126 H 12.680060 11.718653 0.689915 127 H 11.422464 12.184382 1.886005 128 H 16.764357 14.566880 3.297477 129 H 17.206599 13.688659 4.800057 130 H 17.136330 15.481372 4.798265 131 H 15.020062 16.258160 9.524865 132 H 16.752169 15.798975 9.595012 133 H 15.713277 15.601454 11.046770 134 H 10.659364 11.288330 13.039871 135 H 12.184225 12.165415 13.388883 136 H 12.183084 10.816499 12.203654 137 H 16.695525 11.512017 10.945138 138 H 17.014733 10.423481 9.561663 139 H 17.452508 9.903368 11.228591 140 H 14.881565 3.396516 9.493964 141 H 14.006976 4.566438 10.550020 142 H 15.800198 4.449800 10.613010 143 H 14.951648 5.001227 4.531985 144 H 15.615484 5.095343 2.862702 145 H 13.977629 4.405243 3.151729 146 H 18.035422 11.652263 4.654116 147 H 16.656533 11.326080 3.545405 148 H 18.084720 10.229119 3.569814 149 H 11.278520 7.834086 1.892309 150 H 9.860757 8.554982 1.046993 151 H 10.370649 6.876341 0.672392 152 H 9.660688 1.975777 4.551765 153 H 11.238372 1.132798 4.683274 154 H 10.748275 1.884036 3.125685 155 H 12.839009 2.488073 9.492108 156 H 11.598501 1.204408 9.315277 157 H 11.779937 2.068323 10.879816 158 H 10.624000 8.656726 12.986124 159 H 10.668613 6.901051 13.352577 160 H 9.501022 7.530731 12.141673 ---------------------------------------------------------------------- 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: 0.130888 Norm of Displacement of Cartesian Coordinates: 0.127860 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 45 -18979.0476761 -0.0000553 0.000567 0.024365 Step 45 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.552841E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.566623E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.243649E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648353Ha -20.4659430Ha 1.52E-02 19.3m 1 Ef -18978.641194Ha -20.4587838Ha 1.18E-02 19.3m 2 Ef -18978.649332Ha -20.4669221Ha 2.45E-03 19.3m 3 Ef -18978.648693Ha -20.4662831Ha 1.18E-03 19.4m 4 Ef -18978.648606Ha -20.4661960Ha 8.31E-04 19.4m 5 Ef -18978.648569Ha -20.4661592Ha 5.54E-04 19.4m 6 Ef -18978.648573Ha -20.4661628Ha 9.09E-05 19.4m 7 Ef -18978.648593Ha -20.4661832Ha 3.96E-05 19.4m 8 Ef -18978.648598Ha -20.4661881Ha 1.95E-05 19.5m 9 Ef -18978.648600Ha -20.4661896Ha 1.14E-05 19.5m 10 Ef -18978.648600Ha -20.4661903Ha 6.58E-06 19.5m 11 Ef -18978.648601Ha -20.4661909Ha 2.63E-06 19.5m 12 Ef -18978.648601Ha -20.4661911Ha 1.39E-06 19.5m 13 Ef -18978.648601Ha -20.4661913Ha 8.48E-07 19.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16586Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.11430Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771607 18.431334 17.699833 -0.000072 0.001673 0.000579 df S 12.809845 18.190605 21.167203 -0.000129 -0.001098 -0.000254 df Au 16.929646 21.216352 8.773456 -0.000930 -0.001598 -0.000563 df S 15.091635 23.314455 5.140126 0.000413 0.001190 0.000030 df Au 18.009731 24.341840 13.294924 -0.000020 -0.000160 -0.000203 df Au 22.269623 27.304923 14.709541 -0.000953 -0.003195 0.001010 df Au 13.061448 25.785401 11.785174 0.002559 -0.003172 -0.000567 df Au 14.579003 15.400920 13.187758 0.000150 0.000330 0.000174 df Au 9.856880 17.667691 14.423566 0.003144 0.001328 0.001103 df Au 15.916100 10.397885 11.728688 0.002120 0.004185 -0.001212 df Au 23.245530 22.458200 13.407651 0.000061 0.000326 0.000296 df Au 26.024981 20.073720 17.134007 0.003524 0.000060 0.001696 df Au 21.547535 25.621665 9.594572 0.000589 0.003064 -0.001354 df Au 27.789688 20.582547 12.017856 -0.004388 -0.000310 -0.001014 df Au 13.613405 20.915529 13.237829 -0.000307 0.000270 0.000097 df S 6.864025 14.563999 15.894256 -0.000239 -0.000079 0.000148 df S 31.564212 18.605002 10.422041 0.000519 -0.000158 -0.000296 df Au 24.077963 16.927636 13.359802 -0.000098 -0.000230 -0.000032 df Au 19.951782 21.693928 17.798657 0.001525 -0.001132 0.000195 df S 21.108187 24.321244 21.363800 -0.000878 0.000727 0.000338 df Au 21.970730 19.519906 8.856710 -0.001136 0.001479 -0.000323 df S 24.828750 20.207240 5.345811 0.001040 -0.000995 0.000176 df Au 24.435149 11.728190 14.651691 -0.002395 0.002683 0.000894 df S 20.555305 28.336565 6.059754 0.000237 0.000017 0.000322 df S 21.144827 31.415084 16.281175 0.000563 0.000324 -0.000326 df Au 19.786498 13.336733 13.284759 0.000421 -0.000665 0.000233 df S 28.529321 10.631843 16.287966 -0.000104 -0.000101 0.000040 df Au 23.461720 13.329318 9.544706 0.002183 -0.001743 -0.001629 df S 26.366307 12.882521 6.049980 -0.000075 -0.000692 0.000022 df S 28.470978 18.410366 20.594236 0.000161 0.000534 -0.000182 df Au 16.241857 12.041186 16.906575 -0.002058 -0.003282 0.001475 df S 13.539724 10.743587 20.338506 0.000204 -0.000355 -0.000149 df S 12.377776 8.067733 10.047479 -0.000271 -0.000510 -0.000082 df S 12.890678 30.049810 10.199683 -0.000263 0.000087 -0.000478 df Au 20.711684 16.451159 17.774880 -0.001490 -0.000594 0.000245 df S 22.304758 14.054579 21.326829 0.001225 0.000144 -0.000022 df Au 17.984017 16.009950 8.750789 0.002070 0.000179 -0.000279 df S 17.225504 13.260374 5.168005 -0.001123 0.000100 0.000158 df Au 14.199078 24.569309 16.944648 -0.001706 0.002759 0.001160 df Au 11.863819 17.825846 9.374657 -0.002903 -0.001665 -0.001800 df S 10.142071 15.553033 5.817409 -0.000345 0.000096 0.000058 df S 14.296994 27.527102 20.410084 -0.000251 -0.000033 0.000031 df Au 10.219277 12.617543 18.056086 0.000062 0.000256 -0.000054 df Au 11.232803 11.830763 7.982955 0.000295 0.000083 0.000136 df Au 17.678255 29.476044 18.283924 -0.000255 -0.000193 0.000110 df Au 16.743136 29.206669 8.167627 -0.000144 -0.000138 0.000129 df Au 28.507421 14.541779 18.396992 -0.000109 -0.000391 -0.000377 df Au 28.963040 15.723264 8.275393 -0.000072 0.000491 0.000305 df Au 19.490088 10.005636 7.182128 0.000122 -0.000038 0.000206 df S 21.864006 6.647002 8.890430 -0.000228 0.000022 0.000377 df Au 20.858796 7.071936 13.203115 0.000154 0.000097 -0.000140 df Au 21.121554 10.296743 19.265729 -0.001035 0.000260 0.000061 df S 19.953557 6.381380 17.501369 0.000634 -0.000110 -0.000217 df Au 26.429132 23.823902 7.377836 -0.001536 0.000964 -0.000465 df S 28.180831 27.508868 9.160614 0.000925 -0.000576 0.000378 df Au 28.211251 26.497207 13.489101 -0.000036 -0.000032 0.000165 df Au 25.005502 25.189339 19.403220 0.000287 -0.000619 -0.000300 df S 29.066457 26.140517 17.839476 -0.000153 0.000289 -0.000143 df Au 11.101361 22.984012 7.068052 0.000041 -0.000806 0.000264 df S 6.960312 22.635831 8.665669 0.000013 0.000445 -0.000073 df Au 7.727580 23.208474 13.013622 0.000084 0.000157 -0.000227 df Au 10.190578 21.127086 19.089004 0.000585 0.000637 0.000077 df S 7.410587 24.144083 17.357388 -0.000440 -0.000471 0.000016 df Au 18.888506 18.881438 13.271689 0.000163 -0.000110 -0.000017 df C 6.712508 15.890228 6.248797 0.000189 -0.000042 0.000033 df C 13.427601 6.006349 7.458438 -0.000174 0.000001 -0.000050 df C 4.925393 15.924663 18.434405 -0.000103 -0.000245 0.000030 df C 13.213433 7.320297 19.850192 -0.000114 -0.000073 -0.000014 df C 4.204743 23.072791 18.163358 -0.000177 -0.000046 0.000170 df C 5.291537 25.540231 7.753784 -0.000456 -0.000112 -0.000123 df C 15.027300 20.839453 2.701702 0.000205 -0.000008 -0.000137 df C 14.341734 20.069066 23.658570 0.000267 -0.000141 -0.000082 df C 11.526976 29.533836 19.802527 0.000179 0.000426 0.000081 df C 23.234413 32.283771 18.914104 -0.000178 0.000102 0.000255 df C 22.562806 31.115567 6.609008 -0.000062 -0.000128 -0.000217 df C 10.601154 30.273899 7.602638 0.000207 0.000196 0.000051 df C 22.761926 21.478824 2.860976 0.000035 -0.000352 0.000144 df C 31.541705 27.511180 8.294760 0.000169 0.000241 0.000078 df C 29.750603 29.403247 18.815279 0.000084 0.000387 0.000167 df C 21.936367 22.017508 23.830035 -0.000248 0.000043 -0.000181 df C 31.619253 19.780822 20.075001 0.000090 -0.000095 0.000082 df C 28.179778 8.297877 18.834320 -0.000061 -0.000359 0.000101 df C 27.781127 9.753409 6.557040 -0.000105 0.000028 -0.000064 df C 32.943888 20.538588 7.892126 -0.000209 -0.000137 -0.000158 df C 19.442830 14.429724 2.758643 0.000299 0.000196 -0.000348 df C 20.224849 3.723559 7.978228 -0.000171 -0.000309 -0.000388 df C 22.367493 4.093649 18.498478 -0.000024 -0.000225 0.000016 df C 19.843151 14.458822 23.746484 0.000178 0.000243 -0.000094 df H 5.774781 14.499023 5.029162 -0.000028 -0.000003 -0.000045 df H 6.196869 17.816011 5.679868 0.000004 0.000070 0.000073 df H 6.174312 15.584984 8.225124 -0.000055 -0.000088 -0.000026 df H 11.795426 5.616874 6.240836 0.000024 0.000030 0.000058 df H 14.097694 4.235266 8.303915 0.000171 0.000018 0.000006 df H 14.942170 6.896285 6.358328 0.000003 -0.000026 -0.000013 df H 6.046818 17.177762 19.645378 -0.000017 0.000015 -0.000045 df H 4.137986 14.366249 19.553271 0.000061 -0.000010 -0.000014 df H 3.384331 16.984468 17.539542 0.000035 0.000113 0.000017 df H 14.973445 6.434060 20.494246 0.000032 -0.000033 0.000007 df H 12.904399 6.868002 17.853774 0.000073 -0.000004 -0.000005 df H 11.614747 6.660200 20.994352 -0.000002 0.000031 -0.000027 df H 4.054936 22.981437 20.229004 0.000041 -0.000092 -0.000082 df H 3.812273 21.219607 17.338238 -0.000018 -0.000053 -0.000103 df H 2.874814 24.477524 17.415298 -0.000015 0.000032 -0.000014 df H 3.375674 25.430400 8.539616 0.000091 0.000198 0.000235 df H 5.210617 25.613877 5.683689 0.000260 0.000203 0.000104 df H 6.255040 27.214825 8.481682 0.000180 0.000094 -0.000134 df H 14.340692 19.042483 3.468475 -0.000193 0.000068 -0.000004 df H 16.965437 20.625872 2.000954 -0.000016 -0.000033 0.000074 df H 13.793541 21.476127 1.161968 0.000023 0.000089 -0.000013 df H 15.041884 21.872625 22.919661 -0.000135 0.000011 0.000024 df H 15.911700 18.935290 24.397085 -0.000204 -0.000062 0.000041 df H 12.952163 20.407648 25.160747 -0.000090 0.000032 -0.000006 df H 11.736503 31.272453 20.912268 0.000029 -0.000127 0.000026 df H 9.852536 28.481393 20.423671 -0.000104 -0.000052 -0.000076 df H 11.349586 29.981051 17.789365 -0.000122 -0.000164 -0.000018 df H 22.248836 33.673156 20.096485 -0.000022 -0.000103 0.000012 df H 24.929171 33.155136 18.095209 0.000050 0.000021 -0.000018 df H 23.755415 30.624710 20.041741 0.000144 -0.000013 -0.000117 df H 22.550884 31.668346 8.604296 0.000018 0.000012 0.000038 df H 21.851058 32.668453 5.432933 -0.000066 0.000008 0.000055 df H 24.493828 30.613500 6.046057 0.000024 -0.000001 0.000083 df H 8.725941 30.531654 8.449781 -0.000078 -0.000171 -0.000003 df H 10.629310 28.570237 6.422206 -0.000010 -0.000017 -0.000038 df H 11.075385 31.940510 6.463765 -0.000097 -0.000019 0.000121 df H 21.570004 19.917580 2.201859 0.000037 0.000061 -0.000013 df H 23.958202 22.148232 1.304560 0.000019 0.000026 -0.000017 df H 21.587373 23.030349 3.569684 0.000159 0.000091 -0.000002 df H 31.669796 27.514836 6.225564 0.000002 -0.000163 0.000040 df H 32.511656 25.858677 9.063205 -0.000046 -0.000098 -0.000002 df H 32.382216 29.246557 9.058772 -0.000032 -0.000030 -0.000079 df H 28.391776 30.728976 18.003700 0.000032 -0.000011 -0.000049 df H 31.662834 29.857469 18.156309 -0.000166 0.000013 -0.000010 df H 29.678385 29.482613 20.885373 -0.000096 -0.000033 -0.000032 df H 20.157085 21.328759 24.641175 0.000028 0.000106 0.000048 df H 23.036716 22.991812 25.293220 0.000022 0.000030 0.000004 df H 23.036333 20.443179 23.055011 0.000106 0.000069 -0.000000 df H 31.551638 21.757616 20.695668 0.000037 0.000048 -0.000000 df H 32.153037 19.705163 18.076069 -0.000033 0.000065 -0.000001 df H 32.977427 18.714293 21.223405 -0.000070 -0.000027 -0.000024 df H 28.118555 6.425469 17.946346 0.000124 0.000128 0.000001 df H 26.455423 8.634663 19.935222 -0.000027 0.000052 0.000001 df H 29.845437 8.418943 20.064825 -0.000000 0.000024 0.000056 df H 28.242383 9.449872 8.552433 0.000015 -0.000017 -0.000010 df H 29.497552 9.636339 5.399675 0.000024 -0.000001 0.000039 df H 26.399925 8.335949 5.941086 -0.000018 0.000046 0.000021 df H 34.084214 22.015579 8.796091 -0.000023 0.000066 -0.000035 df H 31.476978 21.393383 6.703095 0.000022 -0.000048 -0.000013 df H 34.177654 19.324142 6.750311 0.000114 0.000113 0.000212 df H 21.309410 14.806325 3.572652 -0.000063 0.000006 0.000067 df H 18.627057 16.168568 1.978478 -0.000054 -0.000043 0.000038 df H 19.594702 12.997397 1.267093 -0.000071 -0.000015 0.000041 df H 18.256961 3.738926 8.604878 0.000007 0.000006 0.000165 df H 21.235207 2.143405 8.863119 -0.000118 0.000008 0.000104 df H 20.317455 3.557866 5.913613 -0.000071 0.000068 0.000108 df H 24.259240 4.698820 17.931212 0.000058 0.000060 0.000022 df H 21.909563 2.277144 17.609145 0.000139 0.000069 -0.000102 df H 22.265073 3.917151 20.562076 0.000136 0.000062 -0.000029 df H 20.071597 16.359872 24.540127 0.000099 -0.000120 0.000038 df H 20.151420 13.041454 25.228439 -0.000045 -0.000087 -0.000035 df H 17.948870 14.236650 22.939466 0.000013 -0.000089 -0.000006 df binding energy -20.8653231Ha -567.77457eV -13093.449kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6305782Ha Electrostatic = -1.5137006Ha Exchange-correlation = 7.3721650Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991317Ha ===================== Total DFT-D energy = -18979.0477331Ha Total Energy Binding E Time Iter Ef -18979.047733Ha -20.8653231Ha 19.7m 15 Df binding energy extrapolated to T=0K -20.8653231 Ha -567.77457 eV Evaluating last optimization step: Predicted energy change = -0.389E-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 8.345975 9.753442 9.366348 2 S 6.778678 9.626053 11.201202 3 Au 8.958783 11.227210 4.642713 4 S 7.986149 12.337478 2.720037 5 Au 9.530339 12.881147 7.035371 6 Au 11.784577 14.449143 7.783954 7 Au 6.911820 13.645046 6.236446 8 Au 7.714876 8.149816 6.978661 9 Au 5.216036 9.349339 7.632623 10 Au 8.422437 5.502324 6.206554 11 Au 12.301005 11.884368 7.095023 12 Au 13.771827 10.622555 9.066926 13 Au 11.402465 13.558401 5.077229 14 Au 14.705670 10.891815 6.359575 15 Au 7.203903 11.068021 7.005157 16 S 3.632286 7.706936 8.410878 17 S 16.703062 9.845343 5.515107 18 Au 12.741509 8.957719 7.069703 19 Au 10.558029 11.479932 9.418644 20 S 11.169972 12.870248 11.305236 21 Au 11.626410 10.329489 4.686769 22 S 13.138809 10.693211 2.828882 23 Au 12.930524 6.206291 7.753341 24 S 10.877399 14.995064 3.206684 25 S 11.189361 16.624146 8.615627 26 Au 10.470564 7.057495 7.029992 27 S 15.097066 5.626129 8.619220 28 Au 12.415408 7.053571 5.050841 29 S 13.952449 6.817137 3.201512 30 S 15.066193 9.742346 10.898000 31 Au 8.594821 6.371921 8.946574 32 S 7.164913 5.685261 10.762674 33 S 6.550037 4.269260 5.316897 34 S 6.821453 15.901675 5.397440 35 Au 10.960151 8.705578 9.406061 36 S 11.803170 7.437363 11.285672 37 Au 9.516732 8.472100 4.630718 38 S 9.115344 7.017088 2.734790 39 Au 7.513828 13.001518 8.966722 40 Au 6.278063 9.433031 4.960855 41 S 5.366953 8.230311 3.078440 42 S 7.565643 14.566715 10.800551 43 Au 5.407808 6.676916 9.554869 44 Au 5.944143 6.260570 4.224398 45 Au 9.354930 15.598051 9.675436 46 Au 8.860086 15.455504 4.322122 47 Au 15.085478 7.695178 9.735269 48 Au 15.326581 8.320393 4.379149 49 Au 10.313710 5.294755 3.800618 50 S 11.569934 3.517442 4.704613 51 Au 11.037999 3.742308 6.986788 52 Au 11.177045 5.448802 10.194985 53 S 10.558967 3.376881 9.261325 54 Au 13.985694 12.607066 3.904183 55 S 14.912654 14.557066 4.847588 56 Au 14.928751 14.021718 7.138125 57 Au 13.232342 13.329624 10.267742 58 S 15.381306 13.832966 9.440244 59 Au 5.874587 12.162615 3.740252 60 S 3.683239 11.978366 4.585675 61 Au 4.089259 12.281395 6.886512 62 Au 5.392622 11.179972 10.101466 63 S 3.921514 12.776499 9.185134 64 Au 9.995367 9.991627 7.023075 65 C 3.552106 8.408747 3.306721 66 C 7.105580 3.178423 3.946835 67 C 2.606406 8.426969 9.755067 68 C 6.992248 3.873735 10.504269 69 C 2.225054 12.209595 9.611635 70 C 2.800161 13.515308 4.103126 71 C 7.952105 11.027763 1.429679 72 C 7.589319 10.620093 12.519576 73 C 6.099813 15.628633 10.479046 74 C 12.295122 17.083836 10.008913 75 C 11.939723 16.465649 3.497336 76 C 5.609889 16.020257 4.023143 77 C 12.045093 11.366104 1.513963 78 C 16.691152 14.558290 4.389398 79 C 15.743341 15.559528 9.956617 80 C 11.608225 11.651163 12.610311 81 C 16.732188 10.467560 10.623233 82 C 14.912096 4.391048 9.966693 83 C 14.701140 5.161282 3.469836 84 C 17.433155 10.868553 4.176333 85 C 10.288703 7.635881 1.459811 86 C 10.702529 1.970423 4.221896 87 C 11.836368 2.166266 9.788973 88 C 10.500543 7.651279 12.566098 89 H 3.055883 7.672553 2.661318 90 H 3.279242 9.427827 3.005657 91 H 3.267305 8.247218 4.352548 92 H 6.241870 2.972322 3.302508 93 H 7.460178 2.241206 4.394242 94 H 7.907056 3.649357 3.364682 95 H 3.199838 9.090080 10.395886 96 H 2.189728 7.602291 10.347146 97 H 1.790911 8.987794 9.281526 98 H 7.923606 3.404758 10.845088 99 H 6.828714 3.634390 9.447810 100 H 6.146259 3.524426 11.109733 101 H 2.145780 12.161253 10.704728 102 H 2.017368 11.228932 9.175000 103 H 1.521286 12.952948 9.215779 104 H 1.786330 13.457188 4.518970 105 H 2.757340 13.554280 3.007679 106 H 3.310025 14.401465 4.488313 107 H 7.588767 10.076848 1.835438 108 H 8.977723 10.914742 1.058859 109 H 7.299228 11.364677 0.614887 110 H 7.959822 11.574495 12.128562 111 H 8.420109 10.020124 12.910382 112 H 6.853989 10.799262 13.314494 113 H 6.210690 16.548669 11.066296 114 H 5.213738 15.071704 10.807741 115 H 6.005942 15.865289 9.413726 116 H 11.773577 17.819067 10.634602 117 H 13.191949 17.544942 9.575572 118 H 12.570824 16.205899 10.605633 119 H 11.933414 16.758167 4.553197 120 H 11.563082 17.287401 2.874985 121 H 12.961576 16.199966 3.199435 122 H 4.617569 16.156655 4.471432 123 H 5.624789 15.118718 3.398485 124 H 5.860841 16.902190 3.420477 125 H 11.414355 10.539930 1.165173 126 H 12.678135 11.720340 0.690343 127 H 11.423546 12.187136 1.888996 128 H 16.758934 14.560224 3.294426 129 H 17.204427 13.683822 4.796041 130 H 17.135931 15.476612 4.793695 131 H 15.024281 16.261074 9.527148 132 H 16.755250 15.799892 9.607905 133 H 15.705125 15.601527 11.052063 134 H 10.666670 11.286693 13.039548 135 H 12.190505 12.166743 13.384595 136 H 12.190303 10.818065 12.200187 137 H 16.696408 11.513635 10.951676 138 H 17.014654 10.427523 9.565444 139 H 17.450903 9.903177 11.230942 140 H 14.879699 3.400212 9.496797 141 H 13.999607 4.569267 10.549265 142 H 15.793525 4.455113 10.617848 143 H 14.945225 5.000657 4.525753 144 H 15.609432 5.099331 2.857385 145 H 13.970239 4.411194 3.143887 146 H 18.036589 11.650143 4.654691 147 H 16.656900 11.320891 3.547125 148 H 18.086035 10.225895 3.572111 149 H 11.276454 7.835170 1.890566 150 H 9.857014 8.556038 1.046966 151 H 10.369070 6.877926 0.670516 152 H 9.661168 1.978554 4.553506 153 H 11.237188 1.134241 4.690160 154 H 10.751534 1.882742 3.129349 155 H 12.837437 2.486508 9.488789 156 H 11.594042 1.205013 9.318358 157 H 11.782169 2.072867 10.880982 158 H 10.621432 8.657272 12.986076 159 H 10.663672 6.901240 13.350315 160 H 9.498133 7.533711 12.139043 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.366E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.121693 Norm of Displacement of Cartesian Coordinates: 0.126934 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 46 -18979.0477331 -0.0000571 0.000565 0.022257 Step 46 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.570630E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.565149E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.222568E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648225Ha -20.4658152Ha 1.52E-02 19.7m 1 Ef -18978.641056Ha -20.4586463Ha 1.18E-02 19.8m 2 Ef -18978.649199Ha -20.4667886Ha 2.45E-03 19.8m 3 Ef -18978.648556Ha -20.4661458Ha 1.18E-03 19.8m 4 Ef -18978.648468Ha -20.4660578Ha 8.31E-04 19.8m 5 Ef -18978.648431Ha -20.4660209Ha 5.56E-04 19.8m 6 Ef -18978.648434Ha -20.4660241Ha 9.11E-05 19.9m 7 Ef -18978.648454Ha -20.4660444Ha 3.99E-05 19.9m 8 Ef -18978.648460Ha -20.4660496Ha 1.99E-05 19.9m 9 Ef -18978.648461Ha -20.4660511Ha 1.15E-05 19.9m 10 Ef -18978.648462Ha -20.4660518Ha 6.48E-06 19.9m 11 Ef -18978.648462Ha -20.4660523Ha 2.67E-06 20.0m 12 Ef -18978.648462Ha -20.4660524Ha 1.48E-06 20.0m 13 Ef -18978.648463Ha -20.4660526Ha 9.11E-07 20.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16585Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.11425Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.773542 18.430124 17.701608 0.000032 0.001640 0.000761 df S 12.813965 18.192730 21.167536 0.000024 -0.001068 -0.000486 df Au 16.930468 21.216393 8.775196 -0.000994 -0.001536 -0.000655 df S 15.098042 23.309780 5.140194 0.000494 0.001158 0.000276 df Au 18.008926 24.342992 13.294525 -0.000008 -0.000082 -0.000236 df Au 22.267319 27.304468 14.705886 -0.000994 -0.003323 0.000905 df Au 13.062296 25.782643 11.783678 0.002571 -0.003275 -0.000592 df Au 14.576442 15.398311 13.188825 0.000104 0.000177 0.000159 df Au 9.858462 17.667364 14.426966 0.003246 0.001354 0.001144 df Au 15.914805 10.398575 11.727327 0.001998 0.004161 -0.001281 df Au 23.245190 22.459385 13.403917 -0.000013 0.000515 0.000198 df Au 26.025819 20.077261 17.134520 0.003632 -0.000008 0.001834 df Au 21.542888 25.619818 9.592277 0.000486 0.003078 -0.001311 df Au 27.789873 20.580386 12.018172 -0.004522 -0.000310 -0.000996 df Au 13.613263 20.914269 13.238152 -0.000385 0.000302 0.000015 df S 6.861066 14.566441 15.895711 -0.000097 -0.000171 0.000192 df S 31.570974 18.602910 10.429821 0.000531 -0.000373 -0.000359 df Au 24.078619 16.930372 13.360827 -0.000005 -0.000269 -0.000044 df Au 19.949488 21.695208 17.797796 0.001415 -0.001145 0.000303 df S 21.108486 24.320940 21.360635 -0.000978 0.000717 0.000180 df Au 21.968731 19.515413 8.853999 -0.001192 0.001500 -0.000426 df S 24.826656 20.201704 5.343342 0.001131 -0.001055 0.000231 df Au 24.431127 11.733707 14.655161 -0.002303 0.002706 0.000998 df S 20.557964 28.331014 6.054305 0.000304 -0.000059 0.000352 df S 21.142051 31.414015 16.280456 0.000479 0.000355 -0.000250 df Au 19.782494 13.341336 13.285501 0.000296 -0.000540 0.000324 df S 28.523542 10.637484 16.293853 -0.000152 0.000173 0.000030 df Au 23.458073 13.333659 9.545556 0.002289 -0.001734 -0.001762 df S 26.363335 12.895425 6.053058 -0.000076 -0.000766 0.000149 df S 28.469156 18.416431 20.596398 0.000230 0.000651 -0.000244 df Au 16.241463 12.044337 16.907335 -0.002064 -0.003186 0.001441 df S 13.537739 10.750694 20.338380 0.000142 -0.000404 -0.000201 df S 12.379870 8.069110 10.040718 -0.000282 -0.000283 -0.000094 df S 12.895194 30.045750 10.193644 -0.000017 0.000083 -0.000582 df Au 20.710434 16.453022 17.774384 -0.001609 -0.000573 0.000280 df S 22.299893 14.056153 21.325819 0.001125 0.000101 -0.000224 df Au 17.979792 16.009391 8.749400 0.002088 0.000218 -0.000301 df S 17.221700 13.257996 5.167281 -0.001182 0.000094 0.000165 df Au 14.200651 24.566771 16.945363 -0.001692 0.002785 0.001193 df Au 11.865120 17.824009 9.376876 -0.002841 -0.001678 -0.001706 df S 10.143206 15.555746 5.816941 -0.000364 0.000034 0.000100 df S 14.301079 27.521448 20.412972 -0.000149 0.000061 -0.000042 df Au 10.217815 12.619348 18.051493 -0.000022 0.000285 -0.000181 df Au 11.233621 11.833006 7.981028 0.000315 0.000041 0.000208 df Au 17.677662 29.472700 18.283902 -0.000317 -0.000299 0.000093 df Au 16.746141 29.202824 8.164341 -0.000370 -0.000100 0.000291 df Au 28.503559 14.545752 18.400957 -0.000131 -0.000643 -0.000491 df Au 28.964690 15.725936 8.286033 0.000002 0.000596 0.000453 df Au 19.490209 10.006043 7.182274 0.000034 -0.000011 0.000162 df S 21.869150 6.650070 8.892353 -0.000095 -0.000022 0.000416 df Au 20.860414 7.076198 13.204085 0.000179 0.000054 -0.000168 df Au 21.120465 10.297442 19.267791 -0.000983 0.000289 0.000155 df S 19.950808 6.384710 17.501598 0.000524 0.000065 -0.000197 df Au 26.426416 23.815516 7.378729 -0.001575 0.000903 -0.000519 df S 28.174878 27.500995 9.162221 0.000748 -0.000680 0.000495 df Au 28.211737 26.496542 13.490370 0.000036 0.000008 0.000018 df Au 25.006184 25.193640 19.403982 0.000252 -0.000604 -0.000146 df S 29.068230 26.142002 17.840306 -0.000149 0.000212 -0.000250 df Au 11.108333 22.984179 7.067535 0.000078 -0.000882 0.000215 df S 6.969312 22.635219 8.665701 0.000235 0.000374 0.000103 df Au 7.734819 23.204670 13.012605 0.000094 0.000157 -0.000325 df Au 10.190130 21.125320 19.091314 0.000480 0.000652 0.000131 df S 7.414146 24.140944 17.355273 -0.000180 -0.000527 -0.000072 df Au 18.887450 18.881920 13.271814 0.000171 -0.000117 0.000048 df C 6.714111 15.894787 6.247401 0.000272 -0.000002 0.000070 df C 13.433527 6.011991 7.448800 0.000120 -0.000081 -0.000030 df C 4.928318 15.926971 18.441208 -0.000138 0.000023 -0.000062 df C 13.216774 7.326938 19.856772 0.000088 0.000106 -0.000117 df C 4.206393 23.071697 18.159861 -0.000282 -0.000191 0.000156 df C 5.292975 25.537662 7.757452 -0.000385 0.000179 -0.000243 df C 15.024120 20.831009 2.705836 0.000257 -0.000005 -0.000002 df C 14.344571 20.077315 23.654829 -0.000063 -0.000107 -0.000097 df C 11.526187 29.522188 19.810025 0.000036 0.000122 0.000006 df C 23.236247 32.281386 18.910215 0.000086 -0.000006 0.000178 df C 22.567037 31.109006 6.602315 0.000040 -0.000269 -0.000093 df C 10.606661 30.266155 7.595100 0.000000 -0.000165 0.000187 df C 22.757524 21.480620 2.864140 0.000090 -0.000219 0.000294 df C 31.536186 27.504938 8.296719 0.000133 0.000419 0.000025 df C 29.753665 29.404139 18.817687 0.000261 0.000241 0.000158 df C 21.943952 22.016763 23.824121 -0.000250 0.000043 -0.000368 df C 31.617435 19.785258 20.077656 -0.000126 0.000061 0.000053 df C 28.169932 8.304017 18.840978 -0.000119 -0.000311 0.000281 df C 27.773676 9.763479 6.546349 -0.000231 0.000274 -0.000136 df C 32.948981 20.533762 7.895823 -0.000174 0.000079 -0.000097 df C 19.438412 14.428800 2.757841 0.000163 0.000349 -0.000368 df C 20.229619 3.725269 7.984625 -0.000122 -0.000289 -0.000407 df C 22.363776 4.094151 18.497520 -0.000061 -0.000340 0.000085 df C 19.835411 14.458306 23.742370 0.000230 0.000040 -0.000225 df H 5.775707 14.505011 5.026589 -0.000041 0.000037 -0.000085 df H 6.198964 17.820626 5.678569 -0.000031 0.000015 0.000050 df H 6.175308 15.589278 8.223527 -0.000037 -0.000083 -0.000012 df H 11.806148 5.636508 6.220551 0.000023 0.000053 0.000026 df H 14.087999 4.233565 8.290686 0.000009 -0.000008 0.000000 df H 14.957166 6.899649 6.359560 -0.000078 0.000018 -0.000045 df H 6.050831 17.185795 19.645317 0.000016 -0.000064 0.000027 df H 4.152629 14.368034 19.567771 0.000083 -0.000018 0.000047 df H 3.378818 16.977231 17.549958 0.000026 -0.000014 0.000007 df H 14.978337 6.444113 20.501006 -0.000007 -0.000029 0.000067 df H 12.904172 6.869656 17.862019 -0.000018 -0.000012 0.000013 df H 11.620745 6.665957 21.004512 -0.000016 -0.000019 0.000001 df H 4.055067 22.986105 20.225652 0.000055 -0.000041 -0.000074 df H 3.814268 21.216786 17.338814 -0.000040 0.000002 -0.000089 df H 2.877456 24.474816 17.407198 -0.000025 0.000017 0.000007 df H 3.372392 25.409076 8.528730 0.000079 0.000147 0.000246 df H 5.224301 25.621348 5.687485 0.000183 0.000139 0.000139 df H 6.240229 27.213082 8.503939 0.000127 0.000035 -0.000077 df H 14.344228 19.034036 3.478417 -0.000256 0.000051 -0.000049 df H 16.958151 20.620091 1.993234 -0.000033 -0.000014 0.000063 df H 13.778987 21.462595 1.173091 -0.000046 0.000037 -0.000027 df H 15.049581 21.877124 22.911018 0.000008 -0.000016 0.000017 df H 15.913907 18.945188 24.398001 -0.000086 -0.000014 0.000030 df H 12.954652 20.422227 25.154991 -0.000057 0.000019 -0.000017 df H 11.729703 31.258139 20.925457 0.000008 -0.000058 0.000019 df H 9.854330 28.463724 20.427059 -0.000036 0.000002 -0.000012 df H 11.350642 29.977636 17.798519 -0.000028 -0.000070 -0.000002 df H 22.257048 33.679423 20.088080 -0.000024 -0.000051 0.000033 df H 24.934056 33.143156 18.087918 -0.000012 0.000050 -0.000030 df H 23.748302 30.623882 20.044218 0.000005 0.000010 -0.000046 df H 22.557257 31.662137 8.597444 -0.000033 0.000068 0.000005 df H 21.853960 32.662746 5.427850 -0.000063 0.000057 0.000053 df H 24.496803 30.607320 6.035293 -0.000023 0.000023 0.000010 df H 8.730603 30.522992 8.440210 -0.000025 -0.000009 -0.000009 df H 10.640435 28.564487 6.412098 0.000126 0.000070 -0.000126 df H 11.079731 31.934621 6.457735 -0.000092 0.000054 0.000065 df H 21.561624 19.922086 2.205575 0.000020 0.000050 -0.000008 df H 23.951741 22.149357 1.305711 0.000019 0.000016 -0.000058 df H 21.586011 23.033120 3.575883 0.000109 0.000097 -0.000033 df H 31.664940 27.512760 6.227716 0.000010 -0.000261 0.000094 df H 32.505582 25.849815 9.060596 0.000002 -0.000113 -0.000020 df H 32.378200 29.236826 9.066646 0.000004 -0.000104 -0.000028 df H 28.397616 30.731516 18.003634 -0.000025 0.000054 0.000015 df H 31.667950 29.858115 18.164522 -0.000163 0.000060 -0.000001 df H 29.674050 29.485111 20.887488 -0.000198 0.000051 -0.000048 df H 20.167373 21.324899 24.638873 0.000014 0.000102 0.000089 df H 23.045849 22.991456 25.286147 0.000077 0.000003 0.000045 df H 23.045670 20.444300 23.047788 0.000164 0.000076 0.000068 df H 31.552095 21.760539 20.702768 0.000045 -0.000019 0.000069 df H 32.150821 19.711436 18.078489 0.000007 -0.000021 -0.000002 df H 32.975996 18.715353 21.222824 -0.000007 -0.000049 -0.000050 df H 28.110033 6.431343 17.953244 0.000116 0.000094 0.000005 df H 26.443040 8.640615 19.937724 -0.000022 0.000023 -0.000065 df H 29.834060 8.425062 20.073414 0.000023 0.000001 -0.000003 df H 28.235540 9.450831 8.540302 0.000013 -0.000052 -0.000000 df H 29.489978 9.648336 5.388455 0.000052 -0.000019 0.000055 df H 26.391373 8.348807 5.925899 -0.000006 -0.000021 0.000027 df H 34.093281 22.009065 8.797269 -0.000030 0.000013 -0.000013 df H 31.480768 21.388477 6.708410 0.000029 -0.000132 -0.000069 df H 34.178038 19.316670 6.751308 0.000086 0.000075 0.000115 df H 21.305593 14.803592 3.571478 -0.000025 -0.000079 0.000033 df H 18.622940 16.168049 1.978761 -0.000049 -0.000070 0.000065 df H 19.591532 12.996844 1.265927 0.000031 -0.000043 0.000052 df H 18.260671 3.743125 8.608305 -0.000021 -0.000012 0.000163 df H 21.237293 2.146911 8.875795 -0.000142 0.000018 0.000141 df H 20.325090 3.553405 5.920628 -0.000086 0.000053 0.000111 df H 24.254827 4.692959 17.920212 0.000123 0.000051 -0.000003 df H 21.897969 2.276443 17.614822 0.000156 0.000095 -0.000132 df H 22.269460 3.925135 20.562042 0.000176 0.000104 -0.000032 df H 20.061457 16.359561 24.536873 0.000054 -0.000066 0.000064 df H 20.142322 13.041299 25.224965 -0.000044 -0.000068 -0.000011 df H 17.941763 14.236771 22.933663 -0.000003 -0.000021 0.000012 df binding energy -20.8653785Ha -567.77608eV -13093.484kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6576125Ha Electrostatic = -1.4885577Ha Exchange-correlation = 7.3741952Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993258Ha ===================== Total DFT-D energy = -18979.0477885Ha Total Energy Binding E Time Iter Ef -18979.047789Ha -20.8653785Ha 20.1m 15 Df binding energy extrapolated to T=0K -20.8653785 Ha -567.77608 eV Evaluating last optimization step: Predicted energy change = -0.366E-04 Ha Actual energy change = -0.554E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346999 9.752802 9.367288 2 S 6.780858 9.627178 11.201378 3 Au 8.959218 11.227232 4.643634 4 S 7.989540 12.335004 2.720074 5 Au 9.529913 12.881756 7.035159 6 Au 11.783358 14.448902 7.782020 7 Au 6.912269 13.643587 6.235654 8 Au 7.713521 8.148435 6.979226 9 Au 5.216873 9.349167 7.634422 10 Au 8.421752 5.502689 6.205834 11 Au 12.300825 11.884995 7.093047 12 Au 13.772270 10.624429 9.067198 13 Au 11.400005 13.557424 5.076014 14 Au 14.705768 10.890671 6.359743 15 Au 7.203829 11.067354 7.005328 16 S 3.630720 7.708229 8.411648 17 S 16.706640 9.844236 5.519224 18 Au 12.741856 8.959167 7.070245 19 Au 10.556815 11.480610 9.418188 20 S 11.170130 12.870087 11.303561 21 Au 11.625352 10.327112 4.685335 22 S 13.137701 10.690281 2.827575 23 Au 12.928396 6.209210 7.755177 24 S 10.878806 14.992127 3.203800 25 S 11.187892 16.623581 8.615246 26 Au 10.468445 7.059931 7.030384 27 S 15.094008 5.629114 8.622336 28 Au 12.413478 7.055868 5.051291 29 S 13.950876 6.823965 3.203140 30 S 15.065228 9.745556 10.899145 31 Au 8.594612 6.373589 8.946976 32 S 7.163863 5.689022 10.762607 33 S 6.551145 4.269989 5.313319 34 S 6.823843 15.899526 5.394244 35 Au 10.959490 8.706564 9.405799 36 S 11.800595 7.438196 11.285137 37 Au 9.514496 8.471805 4.629983 38 S 9.113331 7.015829 2.734407 39 Au 7.514661 13.000175 8.967100 40 Au 6.278751 9.432059 4.962029 41 S 5.367553 8.231746 3.078193 42 S 7.567805 14.563723 10.802080 43 Au 5.407035 6.677871 9.552439 44 Au 5.944576 6.261757 4.223378 45 Au 9.354616 15.596281 9.675424 46 Au 8.861676 15.453469 4.320383 47 Au 15.083434 7.697280 9.737367 48 Au 15.327454 8.321807 4.384780 49 Au 10.313774 5.294970 3.800696 50 S 11.572656 3.519065 4.705631 51 Au 11.038856 3.744562 6.987301 52 Au 11.176469 5.449172 10.196076 53 S 10.557513 3.378643 9.261447 54 Au 13.984257 12.602628 3.904655 55 S 14.909503 14.552900 4.848439 56 Au 14.929008 14.021366 7.138796 57 Au 13.232703 13.331900 10.268145 58 S 15.382245 13.833751 9.440683 59 Au 5.878277 12.162704 3.739979 60 S 3.688001 11.978042 4.585692 61 Au 4.093090 12.279382 6.885974 62 Au 5.392385 11.179038 10.102689 63 S 3.923397 12.774838 9.184015 64 Au 9.994808 9.991882 7.023141 65 C 3.552955 8.411159 3.305982 66 C 7.108716 3.181409 3.941735 67 C 2.607953 8.428190 9.758667 68 C 6.994015 3.877249 10.507751 69 C 2.225927 12.209017 9.609784 70 C 2.800922 13.513949 4.105067 71 C 7.950422 11.023295 1.431867 72 C 7.590820 10.624458 12.517596 73 C 6.099396 15.622469 10.483014 74 C 12.296093 17.082574 10.006855 75 C 11.941962 16.462177 3.493794 76 C 5.612803 16.016159 4.019154 77 C 12.042763 11.367054 1.515638 78 C 16.688231 14.554986 4.390435 79 C 15.744962 15.560000 9.957891 80 C 11.612239 11.650769 12.607182 81 C 16.731226 10.469908 10.624638 82 C 14.906886 4.394297 9.970216 83 C 14.697196 5.166611 3.464179 84 C 17.435850 10.865999 4.178290 85 C 10.286365 7.635392 1.459386 86 C 10.705053 1.971327 4.225282 87 C 11.834401 2.166531 9.788466 88 C 10.496447 7.651006 12.563921 89 H 3.056373 7.675721 2.659956 90 H 3.280351 9.430269 3.004969 91 H 3.267832 8.249491 4.351703 92 H 6.247545 2.982711 3.291774 93 H 7.455048 2.240306 4.387242 94 H 7.914991 3.651137 3.365334 95 H 3.201962 9.094331 10.395854 96 H 2.197477 7.603236 10.354818 97 H 1.787993 8.983964 9.287038 98 H 7.926195 3.410078 10.848665 99 H 6.828594 3.635265 9.452173 100 H 6.149433 3.527473 11.115109 101 H 2.145849 12.163723 10.702954 102 H 2.018424 11.227440 9.175305 103 H 1.522684 12.951515 9.211492 104 H 1.784593 13.445904 4.513210 105 H 2.764581 13.558234 3.009688 106 H 3.302187 14.400543 4.500091 107 H 7.590638 10.072378 1.840699 108 H 8.973867 10.911682 1.054774 109 H 7.291526 11.357516 0.620773 110 H 7.963896 11.576876 12.123989 111 H 8.421277 10.025362 12.910866 112 H 6.855307 10.806977 13.311448 113 H 6.207092 16.541095 11.073275 114 H 5.214687 15.062354 10.809534 115 H 6.006501 15.863482 9.418571 116 H 11.777923 17.822383 10.630154 117 H 13.194534 17.538603 9.571714 118 H 12.567060 16.205460 10.606943 119 H 11.936786 16.754881 4.549571 120 H 11.564618 17.284381 2.872295 121 H 12.963150 16.196696 3.193740 122 H 4.620036 16.152072 4.466367 123 H 5.630676 15.115676 3.393136 124 H 5.863141 16.899074 3.417286 125 H 11.409920 10.542314 1.167140 126 H 12.674716 11.720935 0.690953 127 H 11.422825 12.188602 1.892276 128 H 16.756364 14.559125 3.295565 129 H 17.201213 13.679133 4.794661 130 H 17.133805 15.471462 4.797862 131 H 15.027371 16.262418 9.527113 132 H 16.757957 15.800234 9.612251 133 H 15.702831 15.602849 11.053183 134 H 10.672114 11.284650 13.038330 135 H 12.195338 12.166555 13.380853 136 H 12.195243 10.818658 12.196364 137 H 16.696650 11.515182 10.955433 138 H 17.013482 10.430843 9.566724 139 H 17.450146 9.903738 11.230635 140 H 14.875189 3.403320 9.500447 141 H 13.993054 4.572416 10.550589 142 H 15.787505 4.458351 10.622393 143 H 14.941604 5.001165 4.519333 144 H 15.605424 5.105679 2.851447 145 H 13.965713 4.417999 3.135851 146 H 18.041387 11.646696 4.655314 147 H 16.658905 11.318294 3.549938 148 H 18.086239 10.221942 3.572638 149 H 11.274435 7.833723 1.889945 150 H 9.854835 8.555763 1.047115 151 H 10.367392 6.877633 0.669900 152 H 9.663131 1.980776 4.555319 153 H 11.238292 1.136096 4.696868 154 H 10.755574 1.880381 3.133061 155 H 12.835102 2.483407 9.482968 156 H 11.587906 1.204642 9.321362 157 H 11.784491 2.077092 10.880964 158 H 10.616066 8.657107 12.984354 159 H 10.658858 6.901158 13.348477 160 H 9.494372 7.533775 12.135972 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.337E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.131330 Norm of Displacement of Cartesian Coordinates: 0.124621 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 47 -18979.0477885 -0.0000554 0.000513 0.022777 Step 47 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.554042E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.513456E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.227772E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648206Ha -20.4657955Ha 1.52E-02 20.2m 1 Ef -18978.640989Ha -20.4585786Ha 1.18E-02 20.2m 2 Ef -18978.649145Ha -20.4667354Ha 2.45E-03 20.2m 3 Ef -18978.648497Ha -20.4660874Ha 1.18E-03 20.2m 4 Ef -18978.648409Ha -20.4659990Ha 8.31E-04 20.2m 5 Ef -18978.648372Ha -20.4659617Ha 5.59E-04 20.3m 6 Ef -18978.648374Ha -20.4659635Ha 9.10E-05 20.3m 7 Ef -18978.648394Ha -20.4659838Ha 3.97E-05 20.3m 8 Ef -18978.648399Ha -20.4659887Ha 1.96E-05 20.3m 9 Ef -18978.648400Ha -20.4659903Ha 1.14E-05 20.3m 10 Ef -18978.648401Ha -20.4659910Ha 6.55E-06 20.4m 11 Ef -18978.648402Ha -20.4659915Ha 2.63E-06 20.4m 12 Ef -18978.648402Ha -20.4659918Ha 1.41E-06 20.4m 13 Ef -18978.648402Ha -20.4659920Ha 8.60E-07 20.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16585Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.11424Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774541 18.428808 17.703314 0.000211 0.001616 0.000847 df S 12.813913 18.195570 21.167474 0.000038 -0.001075 -0.000645 df Au 16.930582 21.216611 8.778056 -0.001032 -0.001504 -0.000678 df S 15.102601 23.306100 5.140753 0.000582 0.001140 0.000428 df Au 18.008763 24.344558 13.294325 -0.000010 -0.000044 -0.000255 df Au 22.266711 27.305480 14.703325 -0.001013 -0.003339 0.000872 df Au 13.063162 25.780726 11.781241 0.002543 -0.003313 -0.000682 df Au 14.573028 15.396148 13.190186 0.000081 0.000026 0.000137 df Au 9.857578 17.667684 14.430903 0.003260 0.001359 0.001208 df Au 15.914534 10.399981 11.726089 0.001883 0.004134 -0.001344 df Au 23.245257 22.461041 13.400103 -0.000049 0.000641 0.000092 df Au 26.026742 20.081071 17.134475 0.003712 -0.000039 0.001937 df Au 21.539041 25.618266 9.589027 0.000407 0.003037 -0.001305 df Au 27.790102 20.578795 12.016154 -0.004572 -0.000326 -0.001042 df Au 13.612031 20.913488 13.239252 -0.000438 0.000289 -0.000078 df S 6.856784 14.569611 15.899414 -0.000004 -0.000233 0.000222 df S 31.576894 18.602820 10.434273 0.000503 -0.000502 -0.000404 df Au 24.078294 16.933463 13.362117 0.000033 -0.000237 -0.000067 df Au 19.946233 21.696961 17.797485 0.001299 -0.001173 0.000414 df S 21.108166 24.321412 21.358279 -0.001060 0.000786 -0.000049 df Au 21.966600 19.510932 8.852654 -0.001225 0.001500 -0.000480 df S 24.824064 20.195886 5.341706 0.001235 -0.001200 0.000335 df Au 24.429080 11.736874 14.658745 -0.002202 0.002640 0.001092 df S 20.560772 28.326128 6.046673 0.000303 -0.000107 0.000340 df S 21.141325 31.412915 16.284367 0.000363 0.000327 -0.000072 df Au 19.779823 13.345541 13.287027 0.000149 -0.000419 0.000408 df S 28.519550 10.640807 16.302002 -0.000142 0.000261 0.000061 df Au 23.455884 13.336772 9.547307 0.002354 -0.001696 -0.001854 df S 26.362378 12.906428 6.056326 0.000008 -0.000698 0.000304 df S 28.467870 18.421344 20.598346 0.000275 0.000625 -0.000294 df Au 16.241363 12.047086 16.908176 -0.002051 -0.003093 0.001404 df S 13.535419 10.757129 20.338497 0.000047 -0.000428 -0.000241 df S 12.382837 8.072414 10.032826 -0.000256 -0.000067 -0.000116 df S 12.899657 30.042201 10.186094 0.000162 0.000098 -0.000602 df Au 20.708915 16.455307 17.774536 -0.001714 -0.000533 0.000279 df S 22.294959 14.057325 21.325545 0.001122 0.000089 -0.000418 df Au 17.974780 16.008905 8.748890 0.002082 0.000266 -0.000328 df S 17.217357 13.255252 5.167514 -0.001217 0.000097 0.000132 df Au 14.202706 24.564982 16.946505 -0.001668 0.002807 0.001265 df Au 11.864958 17.823790 9.379684 -0.002761 -0.001659 -0.001619 df S 10.143048 15.560006 5.816643 -0.000347 -0.000076 0.000174 df S 14.306118 27.516403 20.416645 -0.000047 0.000174 -0.000112 df Au 10.215803 12.620985 18.048429 -0.000050 0.000286 -0.000276 df Au 11.234416 11.837001 7.977956 0.000337 0.000051 0.000255 df Au 17.679609 29.469855 18.287200 -0.000287 -0.000362 0.000044 df Au 16.749334 29.199084 8.157855 -0.000490 -0.000089 0.000369 df Au 28.500546 14.548205 18.408373 -0.000137 -0.000707 -0.000449 df Au 28.966633 15.729267 8.292694 -0.000020 0.000592 0.000488 df Au 19.489412 10.005117 7.181286 -0.000066 -0.000001 0.000048 df S 21.874179 6.652463 8.892530 0.000057 -0.000055 0.000320 df Au 20.862110 7.077992 13.204579 0.000175 -0.000044 -0.000159 df Au 21.119756 10.297073 19.269988 -0.000929 0.000286 0.000250 df S 19.948655 6.386287 17.501984 0.000411 0.000156 -0.000131 df Au 26.425784 23.808675 7.376413 -0.001552 0.000868 -0.000601 df S 28.169845 27.494802 9.162435 0.000573 -0.000696 0.000597 df Au 28.208906 26.493865 13.490250 0.000121 0.000056 -0.000115 df Au 25.006757 25.198578 19.407667 0.000187 -0.000556 0.000059 df S 29.068695 26.142607 17.840081 -0.000106 0.000190 -0.000300 df Au 11.112758 22.985130 7.067232 0.000116 -0.000903 0.000145 df S 6.975263 22.634574 8.667118 0.000331 0.000277 0.000186 df Au 7.738765 23.203505 13.013789 0.000051 0.000164 -0.000319 df Au 10.187123 21.125568 19.092752 0.000362 0.000619 0.000173 df S 7.415291 24.142427 17.355121 0.000010 -0.000520 -0.000120 df Au 18.885737 18.882637 13.272729 0.000179 -0.000121 0.000117 df C 6.713685 15.900124 6.244317 0.000231 0.000049 0.000063 df C 13.441269 6.018340 7.439680 0.000359 -0.000126 -0.000019 df C 4.930414 15.930687 18.450053 -0.000123 0.000251 -0.000119 df C 13.219978 7.332619 19.863681 0.000235 0.000221 -0.000155 df C 4.206644 23.071913 18.155897 -0.000269 -0.000235 0.000080 df C 5.292583 25.535139 7.762473 -0.000119 0.000456 -0.000180 df C 15.021329 20.824604 2.709462 0.000184 0.000004 0.000118 df C 14.344593 20.086145 23.650444 -0.000365 -0.000046 -0.000081 df C 11.526868 29.511740 19.818193 -0.000111 -0.000213 -0.000062 df C 23.239886 32.279082 18.910578 0.000279 -0.000103 0.000046 df C 22.570930 31.103969 6.593077 0.000106 -0.000283 0.000049 df C 10.610854 30.257760 7.586738 -0.000196 -0.000449 0.000261 df C 22.752557 21.479984 2.866255 0.000120 0.000003 0.000331 df C 31.533296 27.500191 8.304000 0.000053 0.000369 -0.000024 df C 29.756549 29.405195 18.812782 0.000256 0.000037 0.000085 df C 21.947325 22.014646 23.819091 -0.000138 0.000051 -0.000410 df C 31.615972 19.788480 20.076645 -0.000280 0.000168 0.000022 df C 28.161538 8.307973 18.848766 -0.000113 -0.000125 0.000360 df C 27.771948 9.772746 6.537013 -0.000258 0.000397 -0.000171 df C 32.955622 20.530633 7.897421 -0.000069 0.000255 -0.000002 df C 19.435057 14.424292 2.758944 -0.000024 0.000334 -0.000240 df C 20.233474 3.726570 7.991452 -0.000072 -0.000160 -0.000224 df C 22.361554 4.094220 18.496258 -0.000024 -0.000285 0.000098 df C 19.826837 14.456799 23.739263 0.000202 -0.000183 -0.000266 df H 5.775993 14.510403 5.022967 -0.000032 0.000070 -0.000106 df H 6.199246 17.825599 5.674128 -0.000048 -0.000036 0.000035 df H 6.173877 15.595472 8.220286 -0.000005 -0.000076 -0.000001 df H 11.819723 5.654688 6.200168 0.000018 0.000048 -0.000015 df H 14.080552 4.233617 8.279569 -0.000155 -0.000026 -0.000013 df H 14.974812 6.902886 6.361837 -0.000111 0.000044 -0.000044 df H 6.053921 17.195362 19.647197 0.000040 -0.000112 0.000083 df H 4.164966 14.371735 19.583813 0.000074 -0.000026 0.000085 df H 3.373035 16.971907 17.562070 0.000011 -0.000132 -0.000005 df H 14.983595 6.453737 20.507343 -0.000037 -0.000013 0.000095 df H 12.904177 6.870676 17.870457 -0.000081 -0.000018 0.000019 df H 11.626876 6.670462 21.015039 -0.000019 -0.000061 0.000021 df H 4.050748 22.991045 20.221705 0.000025 -0.000033 -0.000034 df H 3.818350 21.214597 17.338642 -0.000049 0.000031 -0.000074 df H 2.877171 24.471095 17.397161 -0.000037 -0.000018 0.000033 df H 3.367225 25.389321 8.518441 0.000045 0.000074 0.000151 df H 5.234197 25.628352 5.692498 0.000011 0.000059 0.000102 df H 6.223596 27.211519 8.526716 0.000042 -0.000007 0.000006 df H 14.353568 19.025713 3.487683 -0.000222 0.000031 -0.000076 df H 16.951057 20.620495 1.983260 -0.000052 0.000004 0.000035 df H 13.762911 21.449703 1.184972 -0.000064 -0.000000 -0.000037 df H 15.052991 21.882640 22.901524 0.000140 -0.000039 0.000008 df H 15.914371 18.955960 24.396538 0.000048 0.000028 0.000026 df H 12.955423 20.436425 25.149809 -0.000021 0.000008 -0.000030 df H 11.724816 31.245391 20.938691 -0.000017 0.000032 -0.000002 df H 9.857624 28.447623 20.431678 0.000044 0.000045 0.000057 df H 11.352946 29.975256 17.808346 0.000064 0.000043 0.000018 df H 22.266591 33.684897 20.084424 -0.000019 0.000005 0.000047 df H 24.940236 33.132403 18.085218 -0.000075 0.000074 -0.000027 df H 23.744492 30.623226 20.050455 -0.000103 0.000023 0.000028 df H 22.563361 31.657161 8.588074 -0.000065 0.000085 -0.000027 df H 21.856721 32.657951 5.419453 -0.000038 0.000077 0.000032 df H 24.499480 30.602403 6.022167 -0.000058 0.000038 -0.000066 df H 8.734957 30.517047 8.430973 0.000035 0.000108 -0.000014 df H 10.646629 28.555316 6.405105 0.000222 0.000138 -0.000180 df H 11.084342 31.925123 6.447287 -0.000076 0.000119 0.000011 df H 21.552794 19.923268 2.210065 -0.000013 0.000025 0.000009 df H 23.945317 22.146086 1.305585 0.000025 -0.000021 -0.000078 df H 21.583723 23.033843 3.579519 0.000036 0.000083 -0.000064 df H 31.668006 27.517287 6.235388 0.000042 -0.000279 0.000099 df H 32.500832 25.841986 9.063719 0.000064 -0.000070 0.000010 df H 32.374840 29.227661 9.084654 0.000052 -0.000111 0.000024 df H 28.401907 30.732798 17.996251 -0.000089 0.000106 0.000043 df H 31.672011 29.857435 18.161146 -0.000084 0.000098 0.000015 df H 29.674802 29.491141 20.882447 -0.000218 0.000136 -0.000031 df H 20.171965 21.321389 24.635686 -0.000002 0.000054 0.000106 df H 23.051220 22.987680 25.280728 0.000095 -0.000016 0.000064 df H 23.047642 20.442494 23.040251 0.000142 0.000047 0.000108 df H 31.552245 21.763018 20.703732 0.000032 -0.000080 0.000110 df H 32.147434 19.714994 18.076887 0.000038 -0.000073 -0.000009 df H 32.976136 18.717255 21.219028 0.000061 -0.000064 -0.000068 df H 28.101168 6.434888 17.961288 0.000078 0.000011 -0.000005 df H 26.433001 8.644518 19.942814 -0.000018 -0.000030 -0.000105 df H 29.824462 8.427836 20.082759 0.000022 -0.000010 -0.000052 df H 28.235793 9.453154 8.529453 0.000001 -0.000064 0.000007 df H 29.487079 9.661037 5.376956 0.000055 -0.000028 0.000049 df H 26.389331 8.359558 5.913401 0.000007 -0.000078 0.000019 df H 34.106937 22.001493 8.797013 -0.000060 -0.000020 0.000011 df H 31.486907 21.389519 6.713553 0.000019 -0.000183 -0.000120 df H 34.176726 19.309458 6.748136 0.000059 0.000006 -0.000004 df H 21.302897 14.797141 3.572259 0.000024 -0.000121 -0.000012 df H 18.622381 16.164331 1.978677 -0.000021 -0.000063 0.000060 df H 19.589022 12.992169 1.267128 0.000117 -0.000050 0.000043 df H 18.263714 3.746843 8.612944 -0.000074 -0.000021 0.000113 df H 21.239469 2.149631 8.887103 -0.000133 0.000006 0.000118 df H 20.329749 3.547488 5.927867 -0.000114 -0.000009 0.000068 df H 24.251379 4.686392 17.907649 0.000166 0.000038 -0.000038 df H 21.887414 2.274515 17.621897 0.000146 0.000072 -0.000119 df H 22.275795 3.932320 20.561693 0.000166 0.000076 -0.000031 df H 20.048562 16.359234 24.532805 0.000004 0.000004 0.000083 df H 20.134377 13.041585 25.223406 -0.000026 -0.000044 0.000006 df H 17.934141 14.233496 22.928846 -0.000015 0.000058 0.000028 df binding energy -20.8654318Ha -567.77753eV -13093.518kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6780072Ha Electrostatic = -1.4690425Ha Exchange-correlation = 7.3751353Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994397Ha ===================== Total DFT-D energy = -18979.0478418Ha Total Energy Binding E Time Iter Ef -18979.047842Ha -20.8654318Ha 20.5m 15 Df binding energy extrapolated to T=0K -20.8654318 Ha -567.77753 eV Evaluating last optimization step: Predicted energy change = -0.337E-04 Ha Actual energy change = -0.533E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347528 9.752105 9.368191 2 S 6.780831 9.628681 11.201345 3 Au 8.959278 11.227347 4.645147 4 S 7.991952 12.333057 2.720369 5 Au 9.529827 12.882585 7.035054 6 Au 11.783036 14.449438 7.780665 7 Au 6.912728 13.642572 6.234364 8 Au 7.711714 8.147291 6.979946 9 Au 5.216406 9.349336 7.636505 10 Au 8.421609 5.503433 6.205179 11 Au 12.300860 11.885871 7.091029 12 Au 13.772759 10.626445 9.067174 13 Au 11.397970 13.556602 5.074294 14 Au 14.705889 10.889829 6.358675 15 Au 7.203177 11.066941 7.005910 16 S 3.628454 7.709906 8.413608 17 S 16.709773 9.844188 5.521579 18 Au 12.741684 8.960803 7.070928 19 Au 10.555092 11.481537 9.418023 20 S 11.169960 12.870337 11.302314 21 Au 11.624224 10.324741 4.684623 22 S 13.136329 10.687202 2.826709 23 Au 12.927312 6.210886 7.757074 24 S 10.880292 14.989541 3.199761 25 S 11.187508 16.622999 8.617316 26 Au 10.467032 7.062156 7.031192 27 S 15.091896 5.630872 8.626648 28 Au 12.412319 7.057516 5.052218 29 S 13.950370 6.829788 3.204870 30 S 15.064548 9.748155 10.900175 31 Au 8.594559 6.375043 8.947421 32 S 7.162635 5.692428 10.762669 33 S 6.552715 4.271738 5.309143 34 S 6.826205 15.897648 5.390249 35 Au 10.958686 8.707773 9.405880 36 S 11.797984 7.438816 11.284992 37 Au 9.511844 8.471548 4.629713 38 S 9.111033 7.014377 2.734531 39 Au 7.515748 12.999229 8.967704 40 Au 6.278665 9.431944 4.963515 41 S 5.367470 8.234001 3.078035 42 S 7.570471 14.561054 10.804023 43 Au 5.405970 6.678737 9.550818 44 Au 5.944997 6.263871 4.221753 45 Au 9.355646 15.594775 9.677170 46 Au 8.863366 15.451490 4.316951 47 Au 15.081840 7.698579 9.741291 48 Au 15.328482 8.323569 4.388305 49 Au 10.313353 5.294480 3.800173 50 S 11.575317 3.520332 4.705724 51 Au 11.039753 3.745512 6.987562 52 Au 11.176094 5.448976 10.197239 53 S 10.556374 3.379478 9.261651 54 Au 13.983923 12.599008 3.903430 55 S 14.906840 14.549622 4.848552 56 Au 14.927510 14.019950 7.138733 57 Au 13.233006 13.334513 10.270095 58 S 15.382491 13.834072 9.440564 59 Au 5.880618 12.163207 3.739818 60 S 3.691150 11.977701 4.586441 61 Au 4.095178 12.278766 6.886600 62 Au 5.390793 11.179169 10.103449 63 S 3.924003 12.775622 9.183934 64 Au 9.993902 9.992261 7.023626 65 C 3.552729 8.413983 3.304350 66 C 7.112813 3.184768 3.936909 67 C 2.609063 8.430157 9.763347 68 C 6.995711 3.880255 10.511407 69 C 2.226060 12.209130 9.607687 70 C 2.800714 13.512614 4.107724 71 C 7.948945 11.019906 1.433785 72 C 7.590832 10.629130 12.515276 73 C 6.099756 15.616940 10.487336 74 C 12.298018 17.081355 10.007047 75 C 11.944022 16.459512 3.488906 76 C 5.615022 16.011717 4.014729 77 C 12.040135 11.366718 1.516757 78 C 16.686702 14.552474 4.394287 79 C 15.746488 15.560559 9.955295 80 C 11.614024 11.649649 12.604520 81 C 16.730452 10.471613 10.624103 82 C 14.902444 4.396390 9.974337 83 C 14.696282 5.171515 3.459238 84 C 17.439364 10.864343 4.179135 85 C 10.284589 7.633007 1.459970 86 C 10.707093 1.972016 4.228894 87 C 11.833225 2.166568 9.787798 88 C 10.491910 7.650208 12.562277 89 H 3.056524 7.678574 2.658039 90 H 3.280500 9.432901 3.002619 91 H 3.267075 8.252768 4.349988 92 H 6.254728 2.992332 3.280988 93 H 7.451107 2.240333 4.381359 94 H 7.924329 3.652850 3.366539 95 H 3.203597 9.099394 10.396849 96 H 2.204005 7.605195 10.363308 97 H 1.784933 8.981146 9.293447 98 H 7.928977 3.415170 10.852018 99 H 6.828597 3.635805 9.456639 100 H 6.152678 3.529856 11.120679 101 H 2.143564 12.166337 10.700865 102 H 2.020584 11.226281 9.175214 103 H 1.522533 12.949546 9.206181 104 H 1.781859 13.435450 4.507765 105 H 2.769818 13.561940 3.012340 106 H 3.293385 14.399716 4.512144 107 H 7.595581 10.067974 1.845602 108 H 8.970113 10.911896 1.049496 109 H 7.283019 11.350694 0.627060 110 H 7.965700 11.579794 12.118965 111 H 8.421522 10.031062 12.910092 112 H 6.855715 10.814490 13.308706 113 H 6.204506 16.534349 11.080278 114 H 5.216430 15.053834 10.811978 115 H 6.007720 15.862222 9.423771 116 H 11.782973 17.825280 10.628219 117 H 13.197805 17.532913 9.570285 118 H 12.565044 16.205113 10.610244 119 H 11.940016 16.752248 4.544613 120 H 11.566079 17.281843 2.867851 121 H 12.964567 16.194094 3.186794 122 H 4.622340 16.148926 4.461479 123 H 5.633953 15.110822 3.389435 124 H 5.865581 16.894047 3.411758 125 H 11.405248 10.542939 1.169516 126 H 12.671316 11.719204 0.690886 127 H 11.421614 12.188985 1.894200 128 H 16.757987 14.561521 3.299625 129 H 17.198700 13.674990 4.796313 130 H 17.132028 15.466612 4.807392 131 H 15.029642 16.263096 9.523206 132 H 16.760106 15.799874 9.610465 133 H 15.703229 15.606040 11.050515 134 H 10.674544 11.282793 13.036644 135 H 12.198180 12.164556 13.377985 136 H 12.196287 10.817702 12.192376 137 H 16.696729 11.516493 10.955943 138 H 17.011689 10.432726 9.565877 139 H 17.450220 9.904745 11.228626 140 H 14.870498 3.405196 9.504705 141 H 13.987742 4.574482 10.553283 142 H 15.782426 4.459819 10.627338 143 H 14.941738 5.002393 4.513592 144 H 15.603890 5.112401 2.845362 145 H 13.964633 4.423688 3.129237 146 H 18.048614 11.642688 4.655179 147 H 16.662154 11.318846 3.552659 148 H 18.085545 10.218125 3.570960 149 H 11.273007 7.830310 1.890358 150 H 9.854539 8.553796 1.047071 151 H 10.366064 6.875160 0.670535 152 H 9.664741 1.982744 4.557774 153 H 11.239443 1.137536 4.702852 154 H 10.758040 1.877250 3.136892 155 H 12.833277 2.479932 9.476320 156 H 11.582321 1.203621 9.325107 157 H 11.787843 2.080894 10.880780 158 H 10.609242 8.656934 12.982201 159 H 10.654653 6.901310 13.347651 160 H 9.490339 7.532042 12.133423 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.364E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.124238 Norm of Displacement of Cartesian Coordinates: 0.120630 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 48 -18979.0478418 -0.0000533 0.000669 0.022981 Step 48 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.532643E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.668653E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.229810E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648298Ha -20.4658883Ha 1.52E-02 20.6m 1 Ef -18978.641042Ha -20.4586321Ha 1.18E-02 20.6m 2 Ef -18978.649216Ha -20.4668064Ha 2.45E-03 20.6m 3 Ef -18978.648561Ha -20.4661514Ha 1.18E-03 20.7m 4 Ef -18978.648474Ha -20.4660635Ha 8.32E-04 20.7m 5 Ef -18978.648436Ha -20.4660258Ha 5.62E-04 20.7m 6 Ef -18978.648436Ha -20.4660262Ha 9.08E-05 20.7m 7 Ef -18978.648457Ha -20.4660465Ha 3.93E-05 20.7m 8 Ef -18978.648461Ha -20.4660512Ha 1.91E-05 20.8m 9 Ef -18978.648463Ha -20.4660527Ha 1.12E-05 20.8m 10 Ef -18978.648463Ha -20.4660534Ha 6.65E-06 20.8m 11 Ef -18978.648464Ha -20.4660542Ha 2.53E-06 20.8m 12 Ef -18978.648465Ha -20.4660545Ha 1.26E-06 20.8m 13 Ef -18978.648465Ha -20.4660547Ha 7.58E-07 20.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16586Ha -4.513eV Energy of Lowest Unoccupied Molecular Orbital: -0.11427Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774820 18.427858 17.704317 0.000435 0.001594 0.000831 df S 12.810825 18.198855 21.167081 -0.000057 -0.001128 -0.000714 df Au 16.929900 21.216901 8.781966 -0.001058 -0.001483 -0.000626 df S 15.104982 23.303520 5.142051 0.000701 0.001129 0.000486 df Au 18.009214 24.346824 13.294344 -0.000033 -0.000021 -0.000253 df Au 22.267821 27.307904 14.701781 -0.001013 -0.003239 0.000902 df Au 13.063679 25.779617 11.778760 0.002484 -0.003290 -0.000806 df Au 14.568745 15.394012 13.191412 0.000065 -0.000119 0.000106 df Au 9.854283 17.668342 14.434941 0.003194 0.001331 0.001279 df Au 15.915395 10.401097 11.724959 0.001781 0.004096 -0.001406 df Au 23.246467 22.463091 13.395477 -0.000035 0.000689 -0.000038 df Au 26.028205 20.084613 17.133216 0.003744 -0.000022 0.001985 df Au 21.536703 25.617969 9.585410 0.000387 0.002939 -0.001289 df Au 27.791211 20.577833 12.011839 -0.004519 -0.000350 -0.001147 df Au 13.609696 20.912914 13.240484 -0.000473 0.000234 -0.000194 df S 6.850184 14.573467 15.902925 0.000027 -0.000245 0.000206 df S 31.582862 18.604738 10.436623 0.000447 -0.000534 -0.000388 df Au 24.077554 16.936322 13.363139 0.000030 -0.000154 -0.000085 df Au 19.943519 21.698764 17.796855 0.001202 -0.001189 0.000527 df S 21.108435 24.321747 21.356002 -0.001118 0.000896 -0.000333 df Au 21.964786 19.507066 8.852274 -0.001204 0.001497 -0.000489 df S 24.821320 20.190244 5.340414 0.001324 -0.001401 0.000467 df Au 24.428908 11.737365 14.662015 -0.002077 0.002491 0.001168 df S 20.563566 28.324227 6.038374 0.000261 -0.000122 0.000253 df S 21.142061 31.412316 16.290841 0.000217 0.000263 0.000158 df Au 19.778357 13.348637 13.288476 -0.000029 -0.000326 0.000452 df S 28.517594 10.641891 16.310539 -0.000101 0.000169 0.000110 df Au 23.455452 13.337488 9.549785 0.002348 -0.001665 -0.001883 df S 26.365091 12.913695 6.060455 0.000144 -0.000521 0.000438 df S 28.467628 18.424926 20.599963 0.000280 0.000482 -0.000290 df Au 16.241567 12.049012 16.908756 -0.001990 -0.003014 0.001346 df S 13.531500 10.762676 20.338079 -0.000056 -0.000432 -0.000228 df S 12.386659 8.076142 10.025492 -0.000170 0.000104 -0.000105 df S 12.903425 30.039711 10.179934 0.000258 0.000133 -0.000505 df Au 20.707233 16.457199 17.774820 -0.001792 -0.000494 0.000262 df S 22.290326 14.058250 21.325881 0.001198 0.000126 -0.000585 df Au 17.969696 16.008090 8.749239 0.002055 0.000277 -0.000360 df S 17.212933 13.252166 5.168659 -0.001223 0.000099 0.000071 df Au 14.204685 24.563681 16.947754 -0.001645 0.002811 0.001349 df Au 11.862636 17.824741 9.383116 -0.002668 -0.001584 -0.001493 df S 10.139876 15.564337 5.817127 -0.000318 -0.000176 0.000215 df S 14.311579 27.512400 20.420469 0.000032 0.000271 -0.000155 df Au 10.211824 12.622979 18.046253 -0.000037 0.000256 -0.000326 df Au 11.234614 11.841009 7.974503 0.000357 0.000084 0.000270 df Au 17.684100 29.467899 18.293275 -0.000163 -0.000363 -0.000025 df Au 16.752142 29.196768 8.150134 -0.000500 -0.000096 0.000366 df Au 28.498798 14.549173 18.417899 -0.000116 -0.000584 -0.000279 df Au 28.970274 15.732860 8.295689 -0.000115 0.000492 0.000401 df Au 19.488910 10.003790 7.179821 -0.000158 0.000026 -0.000089 df S 21.879924 6.654660 8.891360 0.000190 -0.000099 0.000101 df Au 20.863178 7.078481 13.204597 0.000151 -0.000131 -0.000101 df Au 21.118186 10.296039 19.272176 -0.000889 0.000254 0.000323 df S 19.945244 6.386594 17.502250 0.000305 0.000141 -0.000031 df Au 26.426281 23.804209 7.371338 -0.001487 0.000864 -0.000684 df S 28.165242 27.491436 9.161154 0.000450 -0.000617 0.000670 df Au 28.203787 26.489555 13.488642 0.000175 0.000087 -0.000220 df Au 25.008557 25.202135 19.412784 0.000101 -0.000514 0.000273 df S 29.069542 26.141380 17.838581 -0.000017 0.000242 -0.000266 df Au 11.113726 22.985013 7.066632 0.000120 -0.000891 0.000036 df S 6.977343 22.631697 8.669997 0.000288 0.000198 0.000198 df Au 7.738505 23.203868 13.017092 -0.000026 0.000157 -0.000218 df Au 10.182747 21.128254 19.093759 0.000249 0.000565 0.000202 df S 7.414805 24.148584 17.356793 0.000103 -0.000448 -0.000129 df Au 18.883701 18.883515 13.274026 0.000176 -0.000107 0.000191 df C 6.709706 15.903368 6.242652 0.000083 0.000087 0.000027 df C 13.450039 6.023752 7.432588 0.000439 -0.000126 -0.000034 df C 4.929150 15.935295 18.457653 -0.000064 0.000356 -0.000090 df C 13.219756 7.337298 19.868945 0.000283 0.000242 -0.000112 df C 4.206150 23.076312 18.154666 -0.000173 -0.000203 -0.000024 df C 5.289222 25.529138 7.765533 0.000240 0.000649 0.000013 df C 15.019886 20.821569 2.711302 -0.000007 -0.000004 0.000167 df C 14.343113 20.093672 23.646690 -0.000521 0.000055 -0.000021 df C 11.530066 29.505268 19.825858 -0.000220 -0.000454 -0.000104 df C 23.245146 32.277939 18.912767 0.000345 -0.000155 -0.000084 df C 22.573843 31.102773 6.584549 0.000125 -0.000153 0.000168 df C 10.612173 30.249827 7.581242 -0.000323 -0.000546 0.000220 df C 22.747830 21.476403 2.865932 0.000092 0.000239 0.000199 df C 31.531486 27.499606 8.312601 -0.000019 0.000151 -0.000062 df C 29.761634 29.404525 18.803446 0.000124 -0.000138 -0.000049 df C 21.946360 22.010846 23.815177 0.000062 0.000035 -0.000251 df C 31.616125 19.789224 20.072409 -0.000313 0.000183 -0.000008 df C 28.155550 8.308845 18.855269 -0.000039 0.000109 0.000315 df C 27.777687 9.779740 6.532673 -0.000188 0.000355 -0.000164 df C 32.964274 20.529907 7.898422 0.000081 0.000335 0.000064 df C 19.431944 14.417821 2.761081 -0.000181 0.000165 -0.000020 df C 20.239529 3.727649 7.995495 -0.000044 0.000022 0.000089 df C 22.357614 4.093428 18.495717 0.000100 -0.000112 0.000063 df C 19.819080 14.456130 23.738055 0.000087 -0.000348 -0.000181 df H 5.773733 14.511098 5.023076 -0.000006 0.000082 -0.000098 df H 6.195012 17.827565 5.668862 -0.000041 -0.000065 0.000026 df H 6.169834 15.601743 8.219032 0.000030 -0.000063 -0.000001 df H 11.834686 5.668477 6.182504 0.000022 0.000020 -0.000062 df H 14.077113 4.234640 8.272240 -0.000258 -0.000034 -0.000023 df H 14.993159 6.904917 6.365441 -0.000080 0.000043 -0.000011 df H 6.053108 17.205724 19.648325 0.000047 -0.000105 0.000093 df H 4.171470 14.376696 19.597187 0.000041 -0.000030 0.000084 df H 3.365401 16.969095 17.571997 -0.000014 -0.000201 -0.000020 df H 14.985615 6.461535 20.510415 -0.000048 0.000003 0.000076 df H 12.900735 6.872124 17.876925 -0.000103 -0.000019 0.000012 df H 11.629593 6.674412 21.023947 -0.000009 -0.000080 0.000028 df H 4.044928 23.000835 20.220510 -0.000035 -0.000056 0.000016 df H 3.822768 21.215723 17.342565 -0.000039 0.000034 -0.000054 df H 2.875361 24.470198 17.388835 -0.000045 -0.000050 0.000055 df H 3.358405 25.368201 8.504003 0.000004 -0.000004 -0.000030 df H 5.242334 25.629964 5.695349 -0.000191 -0.000027 0.000016 df H 6.203533 27.207286 8.546057 -0.000064 -0.000025 0.000105 df H 14.368296 19.018858 3.493694 -0.000080 0.000015 -0.000082 df H 16.945664 20.628160 1.971368 -0.000056 0.000024 -0.000004 df H 13.747574 21.440200 1.195891 -0.000049 -0.000012 -0.000026 df H 15.053980 21.887382 22.893344 0.000217 -0.000061 -0.000005 df H 15.912932 18.964129 24.394313 0.000140 0.000042 0.000026 df H 12.955104 20.448412 25.145893 0.000009 0.000001 -0.000039 df H 11.723547 31.235834 20.952304 -0.000033 0.000107 -0.000026 df H 9.862107 28.436524 20.434110 0.000105 0.000062 0.000107 df H 11.358870 29.977495 17.817732 0.000125 0.000138 0.000033 df H 22.278313 33.692301 20.081867 -0.000008 0.000056 0.000037 df H 24.948557 33.121501 18.084083 -0.000111 0.000069 -0.000013 df H 23.742735 30.624148 20.058951 -0.000162 0.000026 0.000085 df H 22.567788 31.654849 8.579727 -0.000067 0.000057 -0.000047 df H 21.858919 32.656719 5.411359 -0.000001 0.000061 -0.000001 df H 24.501642 30.601366 6.011018 -0.000072 0.000039 -0.000120 df H 8.737504 30.512972 8.426682 0.000078 0.000138 -0.000013 df H 10.646147 28.543943 6.404697 0.000245 0.000160 -0.000178 df H 11.086338 31.913671 6.436624 -0.000054 0.000150 -0.000023 df H 21.546654 19.919830 2.211719 -0.000047 0.000007 0.000032 df H 23.940191 22.140804 1.304398 0.000037 -0.000070 -0.000063 df H 21.579501 23.030218 3.580054 -0.000034 0.000043 -0.000071 df H 31.674357 27.531270 6.244511 0.000076 -0.000217 0.000053 df H 32.496937 25.837692 9.066886 0.000109 -0.000000 0.000085 df H 32.370786 29.221951 9.107635 0.000094 -0.000058 0.000056 df H 28.407795 30.732066 17.985323 -0.000121 0.000116 0.000045 df H 31.677566 29.853437 18.150005 0.000017 0.000114 0.000040 df H 29.682118 29.496141 20.873149 -0.000177 0.000185 0.000010 df H 20.170150 21.317217 24.629805 -0.000012 -0.000021 0.000073 df H 23.050574 22.981139 25.278134 0.000066 -0.000016 0.000051 df H 23.043923 20.438274 23.033545 0.000045 0.000001 0.000101 df H 31.553951 21.764278 20.697789 0.000007 -0.000108 0.000112 df H 32.144639 19.713582 18.071908 0.000048 -0.000074 -0.000019 df H 32.977981 18.718695 21.213625 0.000107 -0.000067 -0.000074 df H 28.092800 6.435667 17.967428 0.000021 -0.000075 -0.000015 df H 26.426408 8.645586 19.948326 -0.000021 -0.000084 -0.000123 df H 29.817725 8.426076 20.090380 0.000004 -0.000009 -0.000074 df H 28.243762 9.456740 8.524025 -0.000020 -0.000047 0.000012 df H 29.491292 9.672349 5.369953 0.000038 -0.000023 0.000023 df H 26.395805 8.366505 5.907324 0.000017 -0.000100 -0.000003 df H 34.124497 21.994439 8.796904 -0.000099 -0.000022 0.000024 df H 31.495700 21.396522 6.719853 -0.000004 -0.000182 -0.000142 df H 34.175492 19.304181 6.743060 0.000033 -0.000061 -0.000093 df H 21.300701 14.788472 3.573584 0.000064 -0.000108 -0.000051 df H 18.623495 16.159349 1.979241 0.000019 -0.000026 0.000026 df H 19.584896 12.985790 1.268958 0.000150 -0.000031 0.000020 df H 18.268529 3.749368 8.613284 -0.000128 -0.000016 0.000024 df H 21.244282 2.151781 8.894528 -0.000100 -0.000022 0.000047 df H 20.337731 3.542001 5.932212 -0.000126 -0.000098 -0.000002 df H 24.246137 4.678531 17.896160 0.000156 0.000023 -0.000076 df H 21.874917 2.271310 17.630656 0.000112 0.000014 -0.000068 df H 22.279357 3.938318 20.561984 0.000112 0.000000 -0.000024 df H 20.036395 16.360444 24.528634 -0.000028 0.000062 0.000084 df H 20.128965 13.043841 25.224411 0.000005 -0.000020 0.000006 df H 17.927342 14.229275 22.926486 -0.000016 0.000121 0.000031 df binding energy -20.8654883Ha -567.77907eV -13093.553kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6818760Ha Electrostatic = -1.4647194Ha Exchange-correlation = 7.3746184Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994335Ha ===================== Total DFT-D energy = -18979.0478983Ha Total Energy Binding E Time Iter Ef -18979.047898Ha -20.8654883Ha 21.0m 15 Df binding energy extrapolated to T=0K -20.8654883 Ha -567.77907 eV Evaluating last optimization step: Predicted energy change = -0.364E-04 Ha Actual energy change = -0.565E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347675 9.751602 9.368721 2 S 6.779197 9.630420 11.201137 3 Au 8.958917 11.227501 4.647216 4 S 7.993212 12.331692 2.721056 5 Au 9.530066 12.883784 7.035064 6 Au 11.783623 14.450720 7.779848 7 Au 6.913001 13.641986 6.233052 8 Au 7.709448 8.146160 6.980594 9 Au 5.214662 9.349684 7.638642 10 Au 8.422064 5.504023 6.204581 11 Au 12.301501 11.886956 7.088581 12 Au 13.773533 10.628320 9.066507 13 Au 11.396732 13.556445 5.072381 14 Au 14.706475 10.889320 6.356391 15 Au 7.201941 11.066638 7.006563 16 S 3.624961 7.711947 8.415465 17 S 16.712931 9.845203 5.522823 18 Au 12.741293 8.962316 7.071469 19 Au 10.553656 11.482491 9.417690 20 S 11.170103 12.870514 11.301110 21 Au 11.623264 10.322695 4.684422 22 S 13.134877 10.684217 2.826025 23 Au 12.927221 6.211146 7.758804 24 S 10.881771 14.988535 3.195370 25 S 11.187897 16.622682 8.620742 26 Au 10.466256 7.063795 7.031959 27 S 15.090861 5.631446 8.631166 28 Au 12.412091 7.057895 5.053529 29 S 13.951805 6.833633 3.207054 30 S 15.064420 9.750051 10.901031 31 Au 8.594667 6.376063 8.947728 32 S 7.160561 5.695363 10.762448 33 S 6.554738 4.273710 5.305262 34 S 6.828198 15.896331 5.386989 35 Au 10.957796 8.708775 9.406030 36 S 11.795532 7.439306 11.285170 37 Au 9.509154 8.471116 4.629898 38 S 9.108692 7.012744 2.735137 39 Au 7.516796 12.998540 8.968365 40 Au 6.277437 9.432447 4.965331 41 S 5.365791 8.236293 3.078291 42 S 7.573362 14.558935 10.806047 43 Au 5.403865 6.679793 9.549666 44 Au 5.945101 6.265992 4.219925 45 Au 9.358023 15.593741 9.680384 46 Au 8.864852 15.450264 4.312865 47 Au 15.080914 7.699091 9.746332 48 Au 15.330409 8.325471 4.389889 49 Au 10.313087 5.293778 3.799397 50 S 11.578357 3.521494 4.705105 51 Au 11.040318 3.745771 6.987572 52 Au 11.175263 5.448429 10.198397 53 S 10.554569 3.379640 9.261792 54 Au 13.984186 12.596645 3.900744 55 S 14.904404 14.547841 4.847874 56 Au 14.924802 14.017669 7.137882 57 Au 13.233958 13.336396 10.272803 58 S 15.382939 13.833422 9.439770 59 Au 5.881131 12.163145 3.739501 60 S 3.692251 11.976178 4.587965 61 Au 4.095040 12.278958 6.888349 62 Au 5.388477 11.180591 10.103982 63 S 3.923746 12.778880 9.184819 64 Au 9.992824 9.992726 7.024312 65 C 3.550623 8.415700 3.303469 66 C 7.117454 3.187632 3.933156 67 C 2.608394 8.432595 9.767369 68 C 6.995594 3.882731 10.514193 69 C 2.225799 12.211459 9.607036 70 C 2.798936 13.509438 4.109343 71 C 7.948181 11.018300 1.434759 72 C 7.590049 10.633113 12.513290 73 C 6.101448 15.613516 10.491392 74 C 12.300801 17.080750 10.008205 75 C 11.945563 16.458879 3.484393 76 C 5.615720 16.007519 4.011820 77 C 12.037633 11.364823 1.516586 78 C 16.685744 14.552165 4.398839 79 C 15.749179 15.560205 9.950355 80 C 11.613514 11.647638 12.602449 81 C 16.730533 10.472006 10.621862 82 C 14.899276 4.396851 9.977779 83 C 14.699319 5.175216 3.456942 84 C 17.443943 10.863959 4.179665 85 C 10.282942 7.629582 1.461101 86 C 10.710298 1.972587 4.231034 87 C 11.831140 2.166149 9.787512 88 C 10.487806 7.649854 12.561638 89 H 3.055328 7.678943 2.658097 90 H 3.278259 9.433941 2.999833 91 H 3.264936 8.256087 4.349324 92 H 6.262646 2.999629 3.271640 93 H 7.449288 2.240875 4.377481 94 H 7.934038 3.653925 3.368446 95 H 3.203167 9.104877 10.397446 96 H 2.207447 7.607820 10.370385 97 H 1.780893 8.979658 9.298700 98 H 7.930046 3.419297 10.853644 99 H 6.826775 3.636571 9.460061 100 H 6.154115 3.531947 11.125394 101 H 2.140484 12.171518 10.700233 102 H 2.022922 11.226877 9.177290 103 H 1.521575 12.949071 9.201775 104 H 1.777191 13.424274 4.500125 105 H 2.774123 13.562793 3.013849 106 H 3.282768 14.397476 4.522378 107 H 7.603375 10.064346 1.848783 108 H 8.967259 10.915952 1.043203 109 H 7.274903 11.345665 0.632838 110 H 7.966223 11.582304 12.114636 111 H 8.420761 10.035385 12.908915 112 H 6.855546 10.820834 13.306634 113 H 6.203834 16.529292 11.087482 114 H 5.218802 15.047961 10.813266 115 H 6.010855 15.863407 9.428738 116 H 11.789176 17.829198 10.626866 117 H 13.202208 17.527143 9.569684 118 H 12.564114 16.205601 10.614740 119 H 11.942359 16.751025 4.540196 120 H 11.567242 17.281192 2.863568 121 H 12.965711 16.193546 3.180894 122 H 4.623688 16.146769 4.459208 123 H 5.633699 15.104804 3.389220 124 H 5.866638 16.887988 3.406115 125 H 11.401998 10.541120 1.170391 126 H 12.668603 11.716409 0.690258 127 H 11.419380 12.187067 1.894483 128 H 16.761348 14.568921 3.304453 129 H 17.196639 13.672718 4.797989 130 H 17.129882 15.463590 4.819553 131 H 15.032758 16.262709 9.517423 132 H 16.763046 15.797759 9.604569 133 H 15.707100 15.608686 11.045595 134 H 10.673584 11.280585 13.033532 135 H 12.197839 12.161095 13.376612 136 H 12.194319 10.815469 12.188827 137 H 16.697632 11.517160 10.952798 138 H 17.010210 10.431978 9.563242 139 H 17.451196 9.905507 11.225767 140 H 14.866070 3.405608 9.507953 141 H 13.984253 4.575047 10.556199 142 H 15.778860 4.458887 10.631371 143 H 14.945955 5.004291 4.510720 144 H 15.606120 5.118386 2.841656 145 H 13.968058 4.427364 3.126021 146 H 18.057906 11.638956 4.655121 147 H 16.666807 11.322552 3.555993 148 H 18.084892 10.215332 3.568274 149 H 11.271845 7.825722 1.891059 150 H 9.855129 8.551159 1.047369 151 H 10.363881 6.871784 0.671504 152 H 9.667289 1.984080 4.557953 153 H 11.241990 1.138673 4.706782 154 H 10.762264 1.874346 3.139191 155 H 12.830503 2.475772 9.470240 156 H 11.575708 1.201925 9.329741 157 H 11.789728 2.084068 10.880933 158 H 10.602804 8.657574 12.979994 159 H 10.651790 6.902503 13.348184 160 H 9.486741 7.529808 12.132174 ---------------------------------------------------------------------- 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: 0.137576 Norm of Displacement of Cartesian Coordinates: 0.111688 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 49 -18979.0478983 -0.0000565 0.000597 0.020883 Step 49 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.565085E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.597316E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.208826E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648532Ha -20.4661222Ha 1.52E-02 21.0m 1 Ef -18978.641209Ha -20.4587990Ha 1.18E-02 21.0m 2 Ef -18978.649406Ha -20.4669957Ha 2.45E-03 21.1m 3 Ef -18978.648740Ha -20.4663298Ha 1.18E-03 21.1m 4 Ef -18978.648653Ha -20.4662426Ha 8.33E-04 21.1m 5 Ef -18978.648614Ha -20.4662038Ha 5.61E-04 21.1m 6 Ef -18978.648613Ha -20.4662030Ha 9.05E-05 21.1m 7 Ef -18978.648633Ha -20.4662233Ha 3.88E-05 21.2m 8 Ef -18978.648638Ha -20.4662276Ha 1.85E-05 21.2m 9 Ef -18978.648639Ha -20.4662291Ha 1.10E-05 21.2m 10 Ef -18978.648640Ha -20.4662298Ha 6.63E-06 21.2m 11 Ef -18978.648641Ha -20.4662309Ha 2.34E-06 21.2m 12 Ef -18978.648641Ha -20.4662313Ha 1.04E-06 21.3m 13 Ef -18978.648642Ha -20.4662315Ha 6.27E-07 21.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16588Ha -4.514eV Energy of Lowest Unoccupied Molecular Orbital: -0.11434Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774620 18.425946 17.704514 0.000621 0.001565 0.000717 df S 12.805968 18.201119 21.166689 -0.000235 -0.001149 -0.000649 df Au 16.928885 21.217064 8.786248 -0.001076 -0.001449 -0.000512 df S 15.105179 23.301778 5.143647 0.000811 0.001087 0.000433 df Au 18.009967 24.349007 13.294795 -0.000062 -0.000006 -0.000213 df Au 22.269429 27.311814 14.700187 -0.001001 -0.003051 0.000968 df Au 13.063315 25.778917 11.777130 0.002407 -0.003215 -0.000913 df Au 14.564460 15.391879 13.192419 0.000048 -0.000225 0.000074 df Au 9.848728 17.668484 14.437248 0.003066 0.001282 0.001325 df Au 15.917789 10.401113 11.724792 0.001708 0.004059 -0.001420 df Au 23.248960 22.465288 13.391083 0.000039 0.000648 -0.000169 df Au 26.030553 20.087368 17.131016 0.003704 0.000023 0.001952 df Au 21.536175 25.619230 9.582214 0.000425 0.002809 -0.001239 df Au 27.793520 20.577857 12.006658 -0.004360 -0.000368 -0.001294 df Au 13.606558 20.911965 13.241819 -0.000501 0.000140 -0.000315 df S 6.842894 14.576478 15.905784 -0.000004 -0.000175 0.000143 df S 31.585853 18.606774 10.434456 0.000366 -0.000449 -0.000291 df Au 24.076937 16.938389 13.364129 -0.000009 -0.000052 -0.000077 df Au 19.940934 21.700769 17.795878 0.001148 -0.001150 0.000620 df S 21.109216 24.322446 21.353338 -0.001058 0.000965 -0.000592 df Au 21.964041 19.503965 8.852996 -0.001104 0.001495 -0.000462 df S 24.819247 20.186147 5.340047 0.001357 -0.001560 0.000567 df Au 24.431464 11.735364 14.663851 -0.001947 0.002299 0.001192 df S 20.567446 28.325880 6.030236 0.000194 -0.000081 0.000091 df S 21.142623 31.412341 16.298324 0.000068 0.000166 0.000376 df Au 19.778819 13.349771 13.289691 -0.000201 -0.000300 0.000429 df S 28.518083 10.641721 16.319199 -0.000070 -0.000070 0.000163 df Au 23.457892 13.335623 9.552771 0.002287 -0.001665 -0.001822 df S 26.369168 12.913829 6.062584 0.000288 -0.000283 0.000492 df S 28.468762 18.428042 20.602095 0.000249 0.000255 -0.000215 df Au 16.242091 12.048879 16.908940 -0.001894 -0.002971 0.001264 df S 13.527256 10.765863 20.337994 -0.000143 -0.000415 -0.000141 df S 12.391501 8.079880 10.019187 -0.000013 0.000177 -0.000069 df S 12.906570 30.037451 10.175014 0.000237 0.000161 -0.000320 df Au 20.707189 16.458954 17.775475 -0.001795 -0.000482 0.000252 df S 22.287757 14.060110 21.327574 0.001289 0.000184 -0.000670 df Au 17.965478 16.006492 8.750562 0.002000 0.000209 -0.000402 df S 17.210402 13.248791 5.170726 -0.001193 0.000085 0.000019 df Au 14.205200 24.563612 16.948466 -0.001625 0.002802 0.001412 df Au 11.858479 17.825824 9.386461 -0.002589 -0.001471 -0.001326 df S 10.134277 15.568234 5.817078 -0.000302 -0.000231 0.000170 df S 14.314399 27.510541 20.423457 0.000059 0.000317 -0.000151 df Au 10.206942 12.624504 18.046196 0.000005 0.000197 -0.000315 df Au 11.234559 11.844544 7.970397 0.000361 0.000112 0.000241 df Au 17.688824 29.467396 18.301044 0.000027 -0.000290 -0.000099 df Au 16.755251 29.195816 8.141728 -0.000395 -0.000113 0.000283 df Au 28.498898 14.549999 18.428511 -0.000065 -0.000291 -0.000039 df Au 28.973195 15.734573 8.292105 -0.000257 0.000320 0.000201 df Au 19.490087 10.002484 7.179353 -0.000205 0.000080 -0.000190 df S 21.884523 6.655091 8.890296 0.000256 -0.000161 -0.000190 df Au 20.864244 7.079238 13.205490 0.000117 -0.000140 -0.000001 df Au 21.118525 10.296242 19.273297 -0.000821 0.000211 0.000301 df S 19.943072 6.386670 17.503832 0.000227 0.000019 0.000083 df Au 26.428670 23.801843 7.367037 -0.001376 0.000844 -0.000673 df S 28.164670 27.491136 9.157856 0.000435 -0.000449 0.000655 df Au 28.198879 26.485678 13.485689 0.000153 0.000075 -0.000272 df Au 25.009162 25.205721 19.414038 -0.000036 -0.000423 0.000348 df S 29.070294 26.140234 17.836490 0.000113 0.000330 -0.000107 df Au 11.111864 22.985395 7.066931 0.000091 -0.000784 -0.000047 df S 6.975308 22.628035 8.672911 0.000104 0.000170 0.000138 df Au 7.734255 23.204713 13.021271 -0.000089 0.000123 -0.000054 df Au 10.177782 21.129517 19.091687 0.000140 0.000433 0.000134 df S 7.412393 24.155848 17.359764 0.000083 -0.000303 -0.000075 df Au 18.881948 18.884109 13.275549 0.000163 -0.000076 0.000260 df C 6.703110 15.903762 6.242737 -0.000110 0.000093 -0.000026 df C 13.457211 6.028526 7.426437 0.000319 -0.000081 -0.000071 df C 4.924811 15.938549 18.462866 0.000023 0.000292 0.000029 df C 13.215840 7.339675 19.872432 0.000210 0.000159 -0.000000 df C 4.204704 23.081130 18.156436 -0.000047 -0.000108 -0.000105 df C 5.285003 25.522549 7.765396 0.000513 0.000622 0.000194 df C 15.018798 20.821663 2.710903 -0.000236 -0.000020 0.000104 df C 14.340342 20.098475 23.644327 -0.000438 0.000142 0.000086 df C 11.534045 29.505595 19.830812 -0.000236 -0.000482 -0.000089 df C 23.250196 32.277533 18.915827 0.000241 -0.000139 -0.000165 df C 22.576771 31.105583 6.578781 0.000093 0.000077 0.000211 df C 10.611677 30.242818 7.577935 -0.000319 -0.000400 0.000058 df C 22.744695 21.471160 2.863844 -0.000006 0.000397 -0.000064 df C 31.533589 27.500879 8.319363 -0.000031 -0.000148 -0.000101 df C 29.766530 29.403896 18.793480 -0.000061 -0.000202 -0.000171 df C 21.942892 22.008119 23.812832 0.000259 -0.000018 0.000071 df C 31.618637 19.788279 20.067859 -0.000196 0.000090 -0.000033 df C 28.152861 8.307390 18.860533 0.000065 0.000283 0.000147 df C 27.787257 9.780988 6.533509 -0.000040 0.000162 -0.000108 df C 32.970730 20.530303 7.896435 0.000208 0.000269 0.000056 df C 19.430070 14.411585 2.763809 -0.000239 -0.000085 0.000207 df C 20.243508 3.727932 7.998573 -0.000055 0.000174 0.000385 df C 22.354652 4.092917 18.497277 0.000261 0.000099 -0.000001 df C 19.813795 14.457783 23.738907 -0.000080 -0.000357 0.000017 df H 5.769113 14.506664 5.027403 0.000028 0.000058 -0.000058 df H 6.186875 17.825972 5.663884 -0.000009 -0.000054 0.000022 df H 6.164623 15.606826 8.220179 0.000048 -0.000048 -0.000006 df H 11.846698 5.680078 6.168153 0.000019 0.000002 -0.000104 df H 14.075436 4.236205 8.266058 -0.000258 -0.000041 -0.000017 df H 15.008850 6.905960 6.368130 0.000013 0.000014 0.000041 df H 6.048018 17.215275 19.647464 0.000026 -0.000043 0.000039 df H 4.173060 14.380454 19.606870 -0.000004 -0.000025 0.000045 df H 3.356103 16.966310 17.578409 -0.000043 -0.000195 -0.000026 df H 14.983565 6.465172 20.510363 -0.000030 0.000013 0.000009 df H 12.893934 6.873343 17.881099 -0.000076 -0.000015 -0.000003 df H 11.627964 6.677175 21.030565 0.000010 -0.000065 0.000021 df H 4.039595 23.009486 20.222318 -0.000090 -0.000101 0.000055 df H 3.826028 21.217568 17.348748 -0.000017 0.000001 -0.000038 df H 2.872002 24.470040 17.385189 -0.000042 -0.000073 0.000062 df H 3.348367 25.351978 8.486026 -0.000025 -0.000036 -0.000204 df H 5.251980 25.629634 5.694995 -0.000323 -0.000073 -0.000062 df H 6.185833 27.201812 8.559791 -0.000125 -0.000005 0.000192 df H 14.384255 19.014313 3.495971 0.000119 0.000006 -0.000054 df H 16.941204 20.640621 1.958465 -0.000044 0.000042 -0.000047 df H 13.733509 21.435040 1.204557 -0.000020 0.000004 0.000008 df H 15.050347 21.891276 22.888198 0.000204 -0.000071 -0.000023 df H 15.910567 18.969070 24.391327 0.000145 0.000026 0.000028 df H 12.953521 20.454507 25.144283 0.000017 -0.000002 -0.000042 df H 11.725698 31.232618 20.963115 -0.000031 0.000128 -0.000043 df H 9.865032 28.434897 20.432561 0.000115 0.000045 0.000110 df H 11.366548 29.985154 17.824014 0.000126 0.000170 0.000032 df H 22.289240 33.698580 20.081596 0.000015 0.000082 0.000007 df H 24.956124 33.112742 18.083917 -0.000093 0.000037 0.000005 df H 23.743733 30.625236 20.066196 -0.000144 0.000012 0.000104 df H 22.570873 31.655050 8.574601 -0.000034 -0.000007 -0.000045 df H 21.861799 32.659635 5.406015 0.000029 0.000013 -0.000031 df H 24.504636 30.604528 6.004901 -0.000055 0.000026 -0.000126 df H 8.739131 30.512971 8.425932 0.000072 0.000071 -0.000003 df H 10.638645 28.530310 6.410945 0.000177 0.000118 -0.000110 df H 11.088444 31.899786 6.424646 -0.000034 0.000124 -0.000022 df H 21.543589 19.913634 2.211747 -0.000064 -0.000005 0.000055 df H 23.937673 22.133862 1.302320 0.000050 -0.000114 -0.000023 df H 21.576244 23.024804 3.577918 -0.000057 -0.000002 -0.000047 df H 31.684445 27.548262 6.251922 0.000095 -0.000089 -0.000008 df H 32.496148 25.834951 9.068302 0.000112 0.000073 0.000173 df H 32.370315 29.218237 9.128518 0.000107 0.000022 0.000060 df H 28.414274 30.731336 17.972868 -0.000103 0.000079 0.000021 df H 31.683085 29.848374 18.138347 0.000079 0.000094 0.000067 df H 29.689446 29.500316 20.863188 -0.000107 0.000175 0.000044 df H 20.164457 21.316996 24.624665 -0.000017 -0.000082 0.000018 df H 23.047782 22.975777 25.276572 0.000000 -0.000001 0.000009 df H 23.035713 20.433654 23.028643 -0.000084 -0.000045 0.000040 df H 31.558131 21.765138 20.687890 -0.000013 -0.000086 0.000072 df H 32.144357 19.708012 18.066819 0.000029 -0.000021 -0.000025 df H 32.981048 18.720015 21.210461 0.000106 -0.000055 -0.000061 df H 28.087985 6.434593 17.971607 -0.000027 -0.000126 -0.000020 df H 26.423502 8.643958 19.953509 -0.000029 -0.000112 -0.000103 df H 29.814125 8.421932 20.097098 -0.000023 0.000002 -0.000056 df H 28.256267 9.459715 8.524370 -0.000036 -0.000008 0.000009 df H 29.498751 9.676585 5.367503 -0.000002 -0.000007 -0.000008 df H 26.406170 8.366371 5.909680 0.000017 -0.000079 -0.000027 df H 34.142536 21.986068 8.794393 -0.000122 -0.000003 0.000019 df H 31.502704 21.408999 6.725992 -0.000027 -0.000116 -0.000122 df H 34.169835 19.300172 6.733071 0.000009 -0.000087 -0.000108 df H 21.299279 14.781947 3.575567 0.000074 -0.000041 -0.000063 df H 18.624581 16.154026 1.980154 0.000049 0.000030 -0.000026 df H 19.581509 12.979564 1.271453 0.000112 -0.000004 -0.000015 df H 18.271598 3.751453 8.613318 -0.000150 0.000008 -0.000062 df H 21.247049 2.152355 8.899571 -0.000058 -0.000052 -0.000034 df H 20.343338 3.537465 5.935485 -0.000116 -0.000172 -0.000062 df H 24.241773 4.671229 17.887705 0.000092 0.000007 -0.000100 df H 21.863856 2.268247 17.641755 0.000066 -0.000049 0.000001 df H 22.282989 3.944493 20.564300 0.000045 -0.000090 -0.000016 df H 20.026937 16.364415 24.524753 -0.000028 0.000074 0.000064 df H 20.127126 13.049271 25.228036 0.000037 -0.000006 -0.000010 df H 17.923202 14.225324 22.926392 -0.000003 0.000134 0.000015 df binding energy -20.8655459Ha -567.78063eV -13093.589kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6668577Ha Electrostatic = -1.4781166Ha Exchange-correlation = 7.3728205Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993144Ha ===================== Total DFT-D energy = -18979.0479559Ha Total Energy Binding E Time Iter Ef -18979.047956Ha -20.8655459Ha 21.4m 15 Df binding energy extrapolated to T=0K -20.8655459 Ha -567.78063 eV Evaluating last optimization step: Predicted energy change = -0.389E-04 Ha Actual energy change = -0.576E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347569 9.750591 9.368825 2 S 6.776627 9.631617 11.200929 3 Au 8.958380 11.227587 4.649482 4 S 7.993316 12.330770 2.721901 5 Au 9.530464 12.884939 7.035302 6 Au 11.784474 14.452789 7.779004 7 Au 6.912809 13.641615 6.232189 8 Au 7.707180 8.145032 6.981128 9 Au 5.211722 9.349759 7.639863 10 Au 8.423331 5.504032 6.204493 11 Au 12.302820 11.888118 7.086256 12 Au 13.774775 10.629778 9.065343 13 Au 11.396453 13.557113 5.070689 14 Au 14.707697 10.889333 6.353650 15 Au 7.200280 11.066135 7.007269 16 S 3.621104 7.713540 8.416978 17 S 16.714514 9.846281 5.521677 18 Au 12.740966 8.963410 7.071992 19 Au 10.552288 11.483553 9.417173 20 S 11.170516 12.870884 11.299700 21 Au 11.622870 10.321054 4.684804 22 S 13.133780 10.682049 2.825831 23 Au 12.928574 6.210087 7.759776 24 S 10.883823 14.989410 3.191063 25 S 11.188194 16.622695 8.624702 26 Au 10.466500 7.064395 7.032602 27 S 15.091120 5.631356 8.635748 28 Au 12.413382 7.056908 5.055109 29 S 13.953963 6.833704 3.208181 30 S 15.065020 9.751700 10.902159 31 Au 8.594944 6.375992 8.947826 32 S 7.158316 5.697050 10.762403 33 S 6.557300 4.275688 5.301925 34 S 6.829863 15.895135 5.384385 35 Au 10.957772 8.709703 9.406376 36 S 11.794173 7.440290 11.286066 37 Au 9.506921 8.470271 4.630598 38 S 9.107353 7.010959 2.736230 39 Au 7.517068 12.998504 8.968742 40 Au 6.275237 9.433020 4.967101 41 S 5.362828 8.238355 3.078265 42 S 7.574854 14.557952 10.807628 43 Au 5.401281 6.680600 9.549636 44 Au 5.945073 6.267863 4.217753 45 Au 9.360523 15.593474 9.684495 46 Au 8.866497 15.449760 4.308417 47 Au 15.080968 7.699528 9.751948 48 Au 15.331955 8.326377 4.387993 49 Au 10.313710 5.293086 3.799150 50 S 11.580791 3.521723 4.704542 51 Au 11.040882 3.746172 6.988044 52 Au 11.175442 5.448537 10.198990 53 S 10.553419 3.379680 9.262629 54 Au 13.985450 12.595393 3.898468 55 S 14.904102 14.547683 4.846129 56 Au 14.922204 14.015617 7.136320 57 Au 13.234279 13.338293 10.273466 58 S 15.383337 13.832816 9.438664 59 Au 5.880145 12.163347 3.739659 60 S 3.691174 11.974240 4.589507 61 Au 4.092792 12.279405 6.890560 62 Au 5.385850 11.181259 10.102886 63 S 3.922469 12.782724 9.186392 64 Au 9.991897 9.993040 7.025118 65 C 3.547133 8.415908 3.303514 66 C 7.121249 3.190159 3.929901 67 C 2.606098 8.434317 9.770128 68 C 6.993521 3.883989 10.516038 69 C 2.225034 12.214008 9.607972 70 C 2.796703 13.505951 4.109271 71 C 7.947606 11.018350 1.434548 72 C 7.588582 10.635655 12.512039 73 C 6.103554 15.613688 10.494014 74 C 12.303474 17.080535 10.009825 75 C 11.947113 16.460366 3.481341 76 C 5.615458 16.003810 4.010071 77 C 12.035974 11.362048 1.515481 78 C 16.686857 14.552838 4.402417 79 C 15.751769 15.559872 9.945081 80 C 11.611679 11.646195 12.601208 81 C 16.731862 10.471506 10.619453 82 C 14.897852 4.396081 9.980564 83 C 14.704383 5.175876 3.457384 84 C 17.447359 10.864168 4.178613 85 C 10.281950 7.626282 1.462545 86 C 10.712403 1.972737 4.232663 87 C 11.829572 2.165878 9.788337 88 C 10.485009 7.650729 12.562089 89 H 3.052883 7.676596 2.660387 90 H 3.273953 9.433098 2.997198 91 H 3.262178 8.258777 4.349931 92 H 6.269003 3.005768 3.264046 93 H 7.448400 2.241703 4.374209 94 H 7.942341 3.654476 3.369869 95 H 3.200473 9.109931 10.396990 96 H 2.208288 7.609809 10.375509 97 H 1.775973 8.978185 9.302093 98 H 7.928961 3.421222 10.853617 99 H 6.823176 3.637217 9.462270 100 H 6.153254 3.533409 11.128896 101 H 2.137662 12.176096 10.701190 102 H 2.024647 11.227853 9.180562 103 H 1.519798 12.948988 9.199846 104 H 1.771880 13.415689 4.490612 105 H 2.779228 13.562618 3.013662 106 H 3.273402 14.394579 4.529646 107 H 7.611820 10.061941 1.849988 108 H 8.964899 10.922546 1.036375 109 H 7.267460 11.342934 0.637424 110 H 7.964301 11.584365 12.111913 111 H 8.419509 10.038000 12.907334 112 H 6.854708 10.824059 13.305782 113 H 6.204972 16.527590 11.093203 114 H 5.220350 15.047100 10.812446 115 H 6.014918 15.867460 9.432062 116 H 11.794958 17.832521 10.626723 117 H 13.206212 17.522508 9.569597 118 H 12.564643 16.206177 10.618573 119 H 11.943992 16.751131 4.537483 120 H 11.568766 17.282735 2.860740 121 H 12.967295 16.195219 3.177657 122 H 4.624549 16.146769 4.458811 123 H 5.629728 15.097590 3.392526 124 H 5.867752 16.880640 3.399776 125 H 11.400377 10.537841 1.170406 126 H 12.667271 11.712735 0.689158 127 H 11.417657 12.184202 1.893353 128 H 16.766686 14.577912 3.308375 129 H 17.196221 13.671267 4.798739 130 H 17.129633 15.461625 4.830603 131 H 15.036186 16.262323 9.510832 132 H 16.765967 15.795079 9.598400 133 H 15.710978 15.610895 11.040324 134 H 10.670571 11.280468 13.030811 135 H 12.196361 12.158258 13.375786 136 H 12.189974 10.813024 12.186233 137 H 16.699844 11.517615 10.947560 138 H 17.010061 10.429031 9.560549 139 H 17.452819 9.906205 11.224092 140 H 14.863522 3.405040 9.510165 141 H 13.982715 4.574186 10.558942 142 H 15.776956 4.456694 10.634926 143 H 14.952573 5.005866 4.510902 144 H 15.610067 5.120629 2.840360 145 H 13.973543 4.427293 3.127268 146 H 18.067452 11.634526 4.653792 147 H 16.670513 11.329155 3.559242 148 H 18.081898 10.213211 3.562988 149 H 11.271093 7.822270 1.892109 150 H 9.855704 8.548343 1.047852 151 H 10.362088 6.868490 0.672824 152 H 9.668913 1.985183 4.557972 153 H 11.243454 1.138977 4.709450 154 H 10.765231 1.871946 3.140923 155 H 12.828194 2.471908 9.465766 156 H 11.569854 1.200304 9.335614 157 H 11.791650 2.087336 10.882159 158 H 10.597799 8.659676 12.977940 159 H 10.650816 6.905377 13.350101 160 H 9.484550 7.527717 12.132124 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.364E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.121970 Norm of Displacement of Cartesian Coordinates: 0.110974 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 50 -18979.0479559 -0.0000576 0.000519 0.023169 Step 50 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.576338E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.519321E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.231685E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648812Ha -20.4664017Ha 1.52E-02 21.5m 1 Ef -18978.641452Ha -20.4590418Ha 1.18E-02 21.5m 2 Ef -18978.649659Ha -20.4672485Ha 2.45E-03 21.5m 3 Ef -18978.648986Ha -20.4665755Ha 1.17E-03 21.5m 4 Ef -18978.648900Ha -20.4664896Ha 8.33E-04 21.5m 5 Ef -18978.648860Ha -20.4664502Ha 5.59E-04 21.6m 6 Ef -18978.648859Ha -20.4664493Ha 9.02E-05 21.6m 7 Ef -18978.648880Ha -20.4664697Ha 3.85E-05 21.6m 8 Ef -18978.648884Ha -20.4664738Ha 1.80E-05 21.6m 9 Ef -18978.648885Ha -20.4664752Ha 1.08E-05 21.6m 10 Ef -18978.648886Ha -20.4664761Ha 6.19E-06 21.7m 11 Ef -18978.648887Ha -20.4664773Ha 2.17E-06 21.7m 12 Ef -18978.648888Ha -20.4664778Ha 9.40E-07 21.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16590Ha -4.514eV Energy of Lowest Unoccupied Molecular Orbital: -0.11443Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775028 18.424354 17.702662 0.000712 0.001523 0.000564 df S 12.803587 18.202450 21.166306 -0.000370 -0.001146 -0.000490 df Au 16.928362 21.216933 8.788609 -0.001097 -0.001402 -0.000385 df S 15.103314 23.301254 5.144801 0.000901 0.001021 0.000315 df Au 18.010873 24.350794 13.294535 -0.000085 0.000022 -0.000156 df Au 22.270941 27.315283 14.698538 -0.000996 -0.002837 0.001032 df Au 13.061829 25.778665 11.776978 0.002335 -0.003116 -0.000959 df Au 14.561327 15.389936 13.191899 0.000015 -0.000273 0.000050 df Au 9.843644 17.668230 14.437730 0.002927 0.001210 0.001342 df Au 15.920571 10.399177 11.724735 0.001687 0.004023 -0.001410 df Au 23.253104 22.466894 13.385507 0.000162 0.000530 -0.000291 df Au 26.033251 20.088815 17.127084 0.003611 0.000088 0.001836 df Au 21.537790 25.622488 9.579953 0.000533 0.002687 -0.001129 df Au 27.797664 20.578151 12.001995 -0.004154 -0.000375 -0.001423 df Au 13.604304 20.910627 13.241160 -0.000515 0.000056 -0.000424 df S 6.835449 14.579431 15.905361 -0.000088 -0.000050 0.000043 df S 31.587878 18.607592 10.432064 0.000300 -0.000291 -0.000144 df Au 24.077629 16.938838 13.363509 -0.000037 0.000027 -0.000033 df Au 19.941345 21.701999 17.792625 0.001144 -0.001061 0.000669 df S 21.112169 24.321179 21.349916 -0.000940 0.000925 -0.000731 df Au 21.964932 19.502310 8.852697 -0.000949 0.001518 -0.000428 df S 24.819283 20.184673 5.339349 0.001304 -0.001599 0.000578 df Au 24.434544 11.732106 14.663799 -0.001839 0.002137 0.001168 df S 20.570232 28.332768 6.025788 0.000154 0.000016 -0.000103 df S 21.142605 31.413019 16.301979 -0.000047 0.000099 0.000491 df Au 19.780197 13.348839 13.288232 -0.000336 -0.000348 0.000321 df S 28.519530 10.640738 16.324443 -0.000067 -0.000328 0.000189 df Au 23.462565 13.330979 9.554870 0.002176 -0.001726 -0.001686 df S 26.376004 12.907261 6.063651 0.000377 -0.000095 0.000432 df S 28.469671 18.429907 20.603552 0.000199 0.000047 -0.000092 df Au 16.243309 12.047276 16.907637 -0.001769 -0.002982 0.001169 df S 13.522756 10.768039 20.336445 -0.000183 -0.000382 -0.000000 df S 12.395555 8.080261 10.017178 0.000162 0.000127 -0.000009 df S 12.907228 30.036429 10.175079 0.000117 0.000177 -0.000117 df Au 20.708807 16.459322 17.774720 -0.001742 -0.000498 0.000272 df S 22.287284 14.062538 21.329427 0.001333 0.000255 -0.000644 df Au 17.963658 16.004305 8.751080 0.001946 0.000060 -0.000450 df S 17.210521 13.245076 5.172625 -0.001127 0.000050 0.000006 df Au 14.204069 24.563604 16.947530 -0.001640 0.002772 0.001414 df Au 11.853240 17.826204 9.388534 -0.002553 -0.001329 -0.001135 df S 10.126467 15.568253 5.817730 -0.000319 -0.000197 0.000023 df S 14.314854 27.510199 20.423905 0.000019 0.000293 -0.000101 df Au 10.201041 12.627459 18.047049 0.000046 0.000131 -0.000241 df Au 11.233271 11.844346 7.968389 0.000338 0.000109 0.000188 df Au 17.693144 29.467783 18.307202 0.000210 -0.000179 -0.000149 df Au 16.756507 29.197721 8.136745 -0.000227 -0.000133 0.000168 df Au 28.499611 14.550653 18.435627 -0.000005 0.000035 0.000158 df Au 28.977272 15.733462 8.286302 -0.000380 0.000154 -0.000023 df Au 19.493833 10.001997 7.180651 -0.000185 0.000150 -0.000185 df S 21.888817 6.655206 8.891119 0.000202 -0.000224 -0.000421 df Au 20.864510 7.080847 13.207455 0.000093 -0.000039 0.000105 df Au 21.118884 10.297652 19.273569 -0.000763 0.000168 0.000211 df S 19.939669 6.387463 17.505956 0.000212 -0.000159 0.000155 df Au 26.430923 23.802148 7.364808 -0.001272 0.000822 -0.000573 df S 28.164804 27.494440 9.153976 0.000529 -0.000267 0.000564 df Au 28.195764 26.483387 13.482281 0.000060 0.000015 -0.000253 df Au 25.011329 25.206668 19.411890 -0.000127 -0.000358 0.000313 df S 29.072941 26.137645 17.833539 0.000221 0.000417 0.000062 df Au 11.107855 22.984027 7.067136 0.000017 -0.000681 -0.000119 df S 6.971099 22.620971 8.675873 -0.000118 0.000254 0.000083 df Au 7.728833 23.203328 13.025274 -0.000097 0.000060 0.000094 df Au 10.174971 21.130105 19.089722 0.000078 0.000315 0.000058 df S 7.411028 24.162182 17.362615 -0.000033 -0.000154 -0.000019 df Au 18.881674 18.884320 13.275265 0.000141 -0.000024 0.000302 df C 6.694811 15.898635 6.247863 -0.000243 0.000063 -0.000063 df C 13.460213 6.029470 7.424018 0.000031 -0.000025 -0.000109 df C 4.917178 15.941584 18.462219 0.000094 0.000086 0.000166 df C 13.207050 7.341525 19.871046 0.000058 0.000013 0.000116 df C 4.204078 23.089805 18.162926 0.000061 -0.000009 -0.000122 df C 5.278199 25.510548 7.761110 0.000578 0.000380 0.000244 df C 15.018668 20.824718 2.708231 -0.000367 -0.000019 -0.000008 df C 14.339539 20.099847 23.643898 -0.000142 0.000197 0.000176 df C 11.539244 29.512092 19.830697 -0.000143 -0.000273 -0.000025 df C 23.254697 32.278546 18.915033 0.000030 -0.000074 -0.000161 df C 22.577478 31.113430 6.580025 0.000028 0.000277 0.000154 df C 10.607245 30.239513 7.581518 -0.000186 -0.000063 -0.000157 df C 22.745070 21.466055 2.859764 -0.000134 0.000357 -0.000333 df C 31.534583 27.507262 8.319479 0.000010 -0.000348 -0.000126 df C 29.774834 29.400314 18.788045 -0.000192 -0.000122 -0.000204 df C 21.940302 22.005179 23.810922 0.000341 -0.000101 0.000410 df C 31.622041 19.785496 20.066103 0.000021 -0.000064 -0.000051 df C 28.152341 8.304352 18.862205 0.000145 0.000310 -0.000077 df C 27.799113 9.776254 6.541362 0.000097 -0.000097 -0.000022 df C 32.975307 20.531674 7.895959 0.000228 0.000093 -0.000012 df C 19.428413 14.408182 2.764928 -0.000169 -0.000288 0.000319 df C 20.250195 3.727874 7.997579 -0.000086 0.000224 0.000500 df C 22.347723 4.091959 18.502374 0.000365 0.000217 -0.000058 df C 19.811956 14.462480 23.740375 -0.000215 -0.000200 0.000227 df H 5.761633 14.494898 5.039728 0.000047 0.000005 0.000000 df H 6.175296 17.818087 5.662672 0.000030 -0.000013 0.000020 df H 6.159937 15.608350 8.227273 0.000041 -0.000027 -0.000014 df H 11.851780 5.685462 6.162012 0.000024 0.000030 -0.000116 df H 14.075091 4.235569 8.263212 -0.000159 -0.000045 -0.000000 df H 15.016949 6.904022 6.370334 0.000130 -0.000034 0.000092 df H 6.038627 17.224151 19.642085 -0.000013 0.000048 -0.000053 df H 4.169306 14.384102 19.609288 -0.000024 -0.000018 -0.000010 df H 3.345624 16.965435 17.577555 -0.000065 -0.000118 -0.000021 df H 14.975597 6.465361 20.504570 0.000008 0.000009 -0.000073 df H 12.882313 6.876661 17.879814 -0.000023 -0.000005 -0.000018 df H 11.620374 6.680808 21.031476 0.000030 -0.000022 0.000006 df H 4.039759 23.020469 20.228997 -0.000112 -0.000140 0.000056 df H 3.824591 21.224879 17.358469 -0.000007 -0.000037 -0.000030 df H 2.870980 24.477600 17.390441 -0.000030 -0.000074 0.000057 df H 3.335297 25.332195 8.462858 -0.000060 -0.000040 -0.000273 df H 5.264574 25.623472 5.690755 -0.000302 -0.000046 -0.000073 df H 6.166038 27.191286 8.567946 -0.000128 0.000022 0.000219 df H 14.393947 19.013992 3.493244 0.000231 0.000001 -0.000006 df H 16.939773 20.652224 1.949735 0.000009 0.000051 -0.000080 df H 13.726593 21.436488 1.207176 -0.000010 0.000041 0.000037 df H 15.048713 21.892490 22.887033 0.000096 -0.000071 -0.000032 df H 15.908000 18.968537 24.391071 0.000045 -0.000025 0.000030 df H 12.952390 20.456607 25.143478 -0.000002 0.000006 -0.000037 df H 11.730445 31.234029 20.970604 -0.000012 0.000079 -0.000039 df H 9.866301 28.441555 20.422143 0.000063 0.000003 0.000062 df H 11.378191 29.999001 17.825039 0.000066 0.000119 0.000017 df H 22.299486 33.705932 20.077505 0.000033 0.000085 -0.000041 df H 24.963430 33.104817 18.079695 -0.000030 -0.000023 0.000020 df H 23.745279 30.627676 20.068862 -0.000076 0.000006 0.000078 df H 22.569876 31.659100 8.576913 0.000017 -0.000072 -0.000019 df H 21.863157 32.668246 5.408188 0.000035 -0.000040 -0.000039 df H 24.506374 30.613307 6.008386 -0.000016 0.000005 -0.000081 df H 8.736945 30.512689 8.433852 0.000032 -0.000073 0.000013 df H 10.626770 28.521544 6.422364 0.000044 0.000032 -0.000003 df H 11.084154 31.891413 6.421607 -0.000022 0.000060 0.000015 df H 21.548066 19.906131 2.206172 -0.000041 0.000008 0.000065 df H 23.939357 22.131615 1.300676 0.000055 -0.000115 0.000030 df H 21.573512 23.017108 3.574137 -0.000024 -0.000028 0.000002 df H 31.688566 27.565732 6.252463 0.000101 0.000033 -0.000035 df H 32.496613 25.839023 9.063791 0.000072 0.000104 0.000232 df H 32.368548 29.222188 9.136829 0.000067 0.000078 0.000025 df H 28.428048 30.730203 17.962904 -0.000031 0.000018 -0.000031 df H 31.693832 29.838152 18.135723 0.000078 0.000036 0.000093 df H 29.695496 29.498401 20.857572 -0.000056 0.000109 0.000047 df H 20.159175 21.315084 24.617280 -0.000003 -0.000096 -0.000060 df H 23.042433 22.972226 25.276763 -0.000061 0.000033 -0.000044 df H 23.032193 20.430455 23.026184 -0.000174 -0.000048 -0.000039 df H 31.563081 21.764788 20.679071 -0.000013 -0.000022 0.000012 df H 32.147320 19.699367 18.065277 -0.000009 0.000057 -0.000021 df H 32.982582 18.719782 21.212963 0.000051 -0.000031 -0.000032 df H 28.088384 6.432302 17.971745 -0.000035 -0.000111 -0.000019 df H 26.421909 8.639582 19.954210 -0.000039 -0.000099 -0.000054 df H 29.811652 8.418174 20.101598 -0.000044 0.000021 -0.000002 df H 28.269017 9.460468 8.532792 -0.000041 0.000029 0.000003 df H 29.509721 9.672223 5.374122 -0.000030 0.000011 -0.000034 df H 26.418809 8.359842 5.920402 0.000011 -0.000014 -0.000042 df H 34.154453 21.981572 8.794305 -0.000104 0.000038 -0.000005 df H 31.507801 21.419544 6.731828 -0.000032 -0.000030 -0.000055 df H 34.167194 19.299984 6.727170 -0.000003 -0.000064 -0.000049 df H 21.298284 14.778489 3.575111 0.000045 0.000044 -0.000044 df H 18.623424 16.151770 1.982724 0.000064 0.000068 -0.000069 df H 19.576309 12.977552 1.270918 0.000014 0.000035 -0.000034 df H 18.276745 3.751507 8.607075 -0.000132 0.000033 -0.000115 df H 21.252027 2.152431 8.900764 -0.000036 -0.000063 -0.000070 df H 20.355432 3.536539 5.934746 -0.000065 -0.000187 -0.000079 df H 24.234823 4.664087 17.887903 -0.000000 0.000002 -0.000099 df H 21.850810 2.265635 17.653746 0.000030 -0.000080 0.000049 df H 22.278417 3.949430 20.569895 -0.000000 -0.000128 -0.000010 df H 20.024478 16.370315 24.522670 0.000012 0.000028 0.000028 df H 20.126582 13.056045 25.231139 0.000051 -0.000012 -0.000037 df H 17.922217 14.226713 22.926945 0.000021 0.000092 -0.000013 df binding energy -20.8655943Ha -567.78195eV -13093.620kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6348527Ha Electrostatic = -1.5081537Ha Exchange-correlation = 7.3706063Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991165Ha ===================== Total DFT-D energy = -18979.0480043Ha Total Energy Binding E Time Iter Ef -18979.048004Ha -20.8655943Ha 21.8m 14 Df binding energy extrapolated to T=0K -20.8655943 Ha -567.78195 eV Evaluating last optimization step: Predicted energy change = -0.364E-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 8.347785 9.749748 9.367845 2 S 6.775366 9.632322 11.200727 3 Au 8.958104 11.227518 4.650732 4 S 7.992330 12.330492 2.722511 5 Au 9.530943 12.885885 7.035165 6 Au 11.785275 14.454625 7.778131 7 Au 6.912022 13.641482 6.232109 8 Au 7.705522 8.144004 6.980852 9 Au 5.209032 9.349625 7.640118 10 Au 8.424803 5.503007 6.204462 11 Au 12.305013 11.888968 7.083305 12 Au 13.776203 10.630543 9.063262 13 Au 11.397308 13.558837 5.069493 14 Au 14.709890 10.889488 6.351182 15 Au 7.199088 11.065427 7.006920 16 S 3.617164 7.715103 8.416755 17 S 16.715585 9.846713 5.520410 18 Au 12.741333 8.963647 7.071664 19 Au 10.552505 11.484203 9.415452 20 S 11.172079 12.870214 11.297889 21 Au 11.623342 10.320178 4.684645 22 S 13.133799 10.681269 2.825462 23 Au 12.930204 6.208363 7.759748 24 S 10.885298 14.993055 3.188709 25 S 11.188185 16.623054 8.626636 26 Au 10.467230 7.063902 7.031830 27 S 15.091885 5.630836 8.638523 28 Au 12.415855 7.054450 5.056219 29 S 13.957580 6.830228 3.208746 30 S 15.065501 9.752687 10.902930 31 Au 8.595589 6.375144 8.947136 32 S 7.155934 5.698201 10.761583 33 S 6.559445 4.275890 5.300863 34 S 6.830211 15.894594 5.384420 35 Au 10.958629 8.709898 9.405977 36 S 11.793923 7.441575 11.287046 37 Au 9.505959 8.469114 4.630872 38 S 9.107416 7.008992 2.737235 39 Au 7.516470 12.998500 8.968246 40 Au 6.272465 9.433221 4.968198 41 S 5.358695 8.238365 3.078610 42 S 7.575095 14.557770 10.807865 43 Au 5.398158 6.682164 9.550087 44 Au 5.944391 6.267758 4.216690 45 Au 9.362808 15.593679 9.687754 46 Au 8.867162 15.450769 4.305780 47 Au 15.081345 7.699874 9.755714 48 Au 15.334112 8.325790 4.384922 49 Au 10.315692 5.292829 3.799837 50 S 11.583063 3.521783 4.704977 51 Au 11.041023 3.747023 6.989084 52 Au 11.175632 5.449283 10.199133 53 S 10.551618 3.380100 9.263753 54 Au 13.986642 12.595554 3.897289 55 S 14.904172 14.549431 4.844076 56 Au 14.920556 14.014405 7.134516 57 Au 13.235425 13.338794 10.272330 58 S 15.384738 13.831446 9.437103 59 Au 5.878024 12.162623 3.739767 60 S 3.688947 11.970502 4.591074 61 Au 4.089922 12.278673 6.892678 62 Au 5.384363 11.181570 10.101846 63 S 3.921747 12.786076 9.187900 64 Au 9.991751 9.993152 7.024967 65 C 3.542741 8.413196 3.306227 66 C 7.122838 3.190658 3.928621 67 C 2.602059 8.435923 9.769785 68 C 6.988870 3.884968 10.515305 69 C 2.224702 12.218598 9.611406 70 C 2.793103 13.499601 4.107003 71 C 7.947537 11.019966 1.433134 72 C 7.588157 10.636381 12.511812 73 C 6.106305 15.617126 10.493953 74 C 12.305855 17.081071 10.009404 75 C 11.947487 16.464518 3.481999 76 C 5.613113 16.002061 4.011967 77 C 12.036173 11.359347 1.513322 78 C 16.687382 14.556216 4.402479 79 C 15.756164 15.557976 9.942205 80 C 11.610308 11.644639 12.600197 81 C 16.733663 10.470034 10.618524 82 C 14.897577 4.394474 9.981449 83 C 14.710657 5.173371 3.461540 84 C 17.449781 10.864894 4.178361 85 C 10.281074 7.624482 1.463137 86 C 10.715942 1.972706 4.232137 87 C 11.825906 2.165371 9.791035 88 C 10.484036 7.653215 12.562865 89 H 3.048925 7.670370 2.666909 90 H 3.267826 9.428925 2.996557 91 H 3.259699 8.259583 4.353685 92 H 6.271692 3.008617 3.260796 93 H 7.448217 2.241367 4.372704 94 H 7.946627 3.653451 3.371036 95 H 3.195504 9.114628 10.394144 96 H 2.206302 7.611739 10.376789 97 H 1.770428 8.977721 9.301641 98 H 7.924745 3.421322 10.850551 99 H 6.817026 3.638972 9.461590 100 H 6.149237 3.535331 11.129378 101 H 2.137749 12.181907 10.704724 102 H 2.023886 11.231722 9.185706 103 H 1.519257 12.952988 9.202625 104 H 1.764963 13.405220 4.478351 105 H 2.785892 13.559357 3.011418 106 H 3.262927 14.389009 4.533962 107 H 7.616949 10.061771 1.848545 108 H 8.964142 10.928686 1.031756 109 H 7.263800 11.343701 0.638810 110 H 7.963436 11.585007 12.111296 111 H 8.418151 10.037717 12.907199 112 H 6.854109 10.825170 13.305355 113 H 6.207484 16.528337 11.097166 114 H 5.221022 15.050623 10.806933 115 H 6.021079 15.874788 9.432604 116 H 11.800380 17.836411 10.624558 117 H 13.210078 17.518315 9.567363 118 H 12.565460 16.207468 10.619984 119 H 11.943464 16.753274 4.538707 120 H 11.569484 17.287292 2.861890 121 H 12.968214 16.199864 3.179501 122 H 4.623392 16.146620 4.463002 123 H 5.623445 15.092951 3.398569 124 H 5.865482 16.876209 3.398168 125 H 11.402746 10.533871 1.167456 126 H 12.668162 11.711546 0.688288 127 H 11.416211 12.180129 1.891352 128 H 16.768867 14.587157 3.308661 129 H 17.196467 13.673422 4.796352 130 H 17.128698 15.463716 4.835002 131 H 15.043475 16.261723 9.505560 132 H 16.771654 15.789670 9.597011 133 H 15.714179 15.609882 11.037352 134 H 10.667776 11.279457 13.026903 135 H 12.193531 12.156378 13.375887 136 H 12.188112 10.811331 12.184932 137 H 16.702463 11.517430 10.942893 138 H 17.011629 10.424456 9.559733 139 H 17.453631 9.906082 11.225417 140 H 14.863733 3.403827 9.510238 141 H 13.981872 4.571870 10.559313 142 H 15.775647 4.454706 10.637308 143 H 14.959320 5.006264 4.515359 144 H 15.615872 5.118320 2.843863 145 H 13.980232 4.423838 3.132942 146 H 18.073758 11.632147 4.653746 147 H 16.673210 11.334735 3.562330 148 H 18.080500 10.213111 3.559865 149 H 11.270566 7.820439 1.891867 150 H 9.855091 8.547149 1.049212 151 H 10.359336 6.867425 0.672541 152 H 9.671637 1.985212 4.554668 153 H 11.246088 1.139017 4.710081 154 H 10.771631 1.871456 3.140532 155 H 12.824516 2.468129 9.465870 156 H 11.562950 1.198922 9.341960 157 H 11.789230 2.089948 10.885120 158 H 10.596497 8.662798 12.976838 159 H 10.650529 6.908962 13.351744 160 H 9.484029 7.528452 12.132417 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.297E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.132677 Norm of Displacement of Cartesian Coordinates: 0.095157 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 51 -18979.0480043 -0.0000484 0.000349 0.020772 Step 51 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.483821E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.349254E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.207720E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649005Ha -20.4665955Ha 1.52E-02 21.9m 1 Ef -18978.641639Ha -20.4592293Ha 1.18E-02 21.9m 2 Ef -18978.649842Ha -20.4674321Ha 2.45E-03 21.9m 3 Ef -18978.649170Ha -20.4667597Ha 1.17E-03 21.9m 4 Ef -18978.649084Ha -20.4666737Ha 8.35E-04 21.9m 5 Ef -18978.649044Ha -20.4666341Ha 5.57E-04 22.0m 6 Ef -18978.649044Ha -20.4666337Ha 9.01E-05 22.0m 7 Ef -18978.649064Ha -20.4666540Ha 3.84E-05 22.0m 8 Ef -18978.649068Ha -20.4666581Ha 1.79E-05 22.0m 9 Ef -18978.649069Ha -20.4666594Ha 1.08E-05 22.0m 10 Ef -18978.649070Ha -20.4666604Ha 6.08E-06 22.1m 11 Ef -18978.649072Ha -20.4666616Ha 2.14E-06 22.1m 12 Ef -18978.649072Ha -20.4666621Ha 9.29E-07 22.1m 13 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: -0.11451Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776194 18.421765 17.700996 0.000721 0.001475 0.000426 df S 12.803425 18.202722 21.166338 -0.000445 -0.001033 -0.000291 df Au 16.928401 21.216235 8.790282 -0.001110 -0.001366 -0.000282 df S 15.101018 23.300118 5.145747 0.000882 0.000925 0.000186 df Au 18.011659 24.351611 13.294731 -0.000057 0.000055 -0.000082 df Au 22.271039 27.318396 14.695901 -0.001004 -0.002684 0.001059 df Au 13.059387 25.777344 11.777822 0.002274 -0.003029 -0.000946 df Au 14.559488 15.388423 13.191131 -0.000033 -0.000262 0.000040 df Au 9.839435 17.667039 14.436488 0.002826 0.001158 0.001332 df Au 15.923732 10.396598 11.725557 0.001699 0.004007 -0.001349 df Au 23.256812 22.468114 13.381827 0.000294 0.000399 -0.000358 df Au 26.035439 20.089654 17.123717 0.003498 0.000126 0.001690 df Au 21.539738 25.625820 9.579047 0.000630 0.002612 -0.001010 df Au 27.801169 20.578659 11.999922 -0.003999 -0.000378 -0.001502 df Au 13.602986 20.908378 13.240801 -0.000526 -0.000013 -0.000477 df S 6.830354 14.580707 15.904504 -0.000159 0.000091 -0.000037 df S 31.586072 18.606080 10.428532 0.000245 -0.000119 -0.000013 df Au 24.079010 16.938524 13.363007 -0.000040 0.000068 0.000032 df Au 19.941982 21.702883 17.789765 0.001154 -0.000971 0.000657 df S 21.116832 24.320632 21.346117 -0.000711 0.000771 -0.000708 df Au 21.966430 19.501502 8.852482 -0.000806 0.001536 -0.000416 df S 24.820725 20.186429 5.339983 0.001190 -0.001475 0.000488 df Au 24.437559 11.729748 14.662478 -0.001793 0.002061 0.001105 df S 20.573035 28.339644 6.023661 0.000131 0.000151 -0.000242 df S 21.141099 31.413786 16.302948 -0.000115 0.000049 0.000503 df Au 19.782288 13.347555 13.286648 -0.000369 -0.000426 0.000192 df S 28.520697 10.640412 16.327858 -0.000105 -0.000469 0.000194 df Au 23.467562 13.326588 9.556389 0.002098 -0.001814 -0.001533 df S 26.379350 12.898361 6.061640 0.000407 -0.000002 0.000307 df S 28.469743 18.431466 20.604998 0.000184 -0.000095 0.000001 df Au 16.244539 12.044841 16.906083 -0.001688 -0.003026 0.001094 df S 13.520039 10.768827 20.335134 -0.000205 -0.000345 0.000120 df S 12.399638 8.078693 10.016765 0.000303 0.000011 0.000016 df S 12.906801 30.033628 10.174795 -0.000036 0.000142 -0.000013 df Au 20.712287 16.459962 17.774487 -0.001670 -0.000513 0.000313 df S 22.288833 14.065513 21.332047 0.001285 0.000265 -0.000527 df Au 17.963793 16.001966 8.751726 0.001906 -0.000098 -0.000497 df S 17.214120 13.241948 5.174355 -0.001051 0.000005 0.000050 df Au 14.201471 24.563920 16.945557 -0.001659 0.002742 0.001357 df Au 11.848770 17.825531 9.389570 -0.002564 -0.001229 -0.000983 df S 10.120900 15.566148 5.817882 -0.000358 -0.000143 -0.000148 df S 14.311768 27.511014 20.422378 -0.000054 0.000240 -0.000047 df Au 10.196658 12.629958 18.049463 0.000082 0.000071 -0.000139 df Au 11.232734 11.842409 7.967633 0.000295 0.000088 0.000128 df Au 17.694341 29.468633 18.310779 0.000312 -0.000081 -0.000175 df Au 16.757603 29.198989 8.133467 -0.000062 -0.000141 0.000066 df Au 28.500206 14.552223 18.439065 0.000032 0.000278 0.000241 df Au 28.977886 15.729641 8.279893 -0.000457 0.000041 -0.000178 df Au 19.499164 10.001541 7.183586 -0.000124 0.000188 -0.000092 df S 21.890994 6.653577 8.893907 0.000080 -0.000246 -0.000519 df Au 20.865630 7.082967 13.210544 0.000084 0.000109 0.000174 df Au 21.122414 10.301011 19.272348 -0.000665 0.000151 0.000057 df S 19.939264 6.389717 17.508979 0.000243 -0.000293 0.000165 df Au 26.433984 23.803184 7.367622 -0.001169 0.000747 -0.000373 df S 28.168738 27.498819 9.149957 0.000658 -0.000144 0.000379 df Au 28.197234 26.484770 13.479283 -0.000059 -0.000070 -0.000188 df Au 25.012583 25.209240 19.403878 -0.000207 -0.000227 0.000127 df S 29.076270 26.137158 17.831022 0.000256 0.000397 0.000204 df Au 11.105036 22.984412 7.069606 -0.000028 -0.000517 -0.000077 df S 6.966983 22.615811 8.676439 -0.000278 0.000373 0.000020 df Au 7.724229 23.200296 13.026799 -0.000034 -0.000008 0.000167 df Au 10.173245 21.126620 19.085726 0.000033 0.000143 -0.000070 df S 7.409570 24.163491 17.363809 -0.000154 -0.000029 0.000046 df Au 18.882282 18.884108 13.274925 0.000119 0.000030 0.000328 df C 6.689406 15.891951 6.253752 -0.000238 0.000014 -0.000071 df C 13.460397 6.029871 7.421148 -0.000231 0.000018 -0.000121 df C 4.910232 15.942607 18.459848 0.000107 -0.000128 0.000237 df C 13.198724 7.342468 19.867705 -0.000074 -0.000101 0.000163 df C 4.203222 23.094296 18.169367 0.000094 0.000037 -0.000058 df C 5.273823 25.502247 7.755009 0.000396 0.000057 0.000139 df C 15.016985 20.825408 2.707329 -0.000298 0.000015 -0.000141 df C 14.339168 20.100319 23.644059 0.000164 0.000142 0.000211 df C 11.541868 29.520506 19.826635 0.000001 0.000015 0.000061 df C 23.257765 32.278350 18.912438 -0.000167 0.000001 -0.000100 df C 22.577901 31.120711 6.584067 -0.000030 0.000331 0.000039 df C 10.604101 30.236442 7.583544 -0.000008 0.000226 -0.000282 df C 22.747952 21.465212 2.858140 -0.000214 0.000179 -0.000426 df C 31.537914 27.511293 8.314372 0.000077 -0.000379 -0.000112 df C 29.781216 29.398386 18.788887 -0.000214 -0.000003 -0.000128 df C 21.943060 22.006338 23.809101 0.000268 -0.000147 0.000546 df C 31.624543 19.783870 20.069361 0.000209 -0.000169 -0.000059 df C 28.151626 8.302218 18.863228 0.000147 0.000172 -0.000246 df C 27.804004 9.768420 6.547919 0.000159 -0.000256 0.000048 df C 32.973534 20.531104 7.893648 0.000128 -0.000086 -0.000091 df C 19.429106 14.408985 2.765602 -0.000036 -0.000319 0.000285 df C 20.252868 3.726805 7.998100 -0.000106 0.000151 0.000367 df C 22.343122 4.092149 18.509363 0.000325 0.000202 -0.000067 df C 19.811464 14.467895 23.740706 -0.000240 0.000027 0.000326 df H 5.755800 14.482793 5.052292 0.000039 -0.000045 0.000045 df H 6.166395 17.808987 5.663434 0.000053 0.000028 0.000016 df H 6.158203 15.607445 8.235028 0.000012 -0.000008 -0.000011 df H 11.851441 5.690635 6.158837 0.000037 0.000097 -0.000096 df H 14.074336 4.234201 8.257608 -0.000056 -0.000049 0.000008 df H 15.019180 6.902877 6.368948 0.000202 -0.000078 0.000122 df H 6.029417 17.230597 19.635913 -0.000049 0.000115 -0.000128 df H 4.166380 14.385640 19.609929 -0.000009 -0.000008 -0.000036 df H 3.336382 16.962825 17.574516 -0.000066 -0.000028 -0.000012 df H 14.967213 6.463455 20.497727 0.000043 0.000001 -0.000123 df H 12.871652 6.880055 17.876308 0.000016 0.000001 -0.000022 df H 11.612384 6.683730 21.029458 0.000040 0.000019 -0.000003 df H 4.042245 23.028208 20.235704 -0.000085 -0.000148 0.000025 df H 3.821668 21.228103 17.368526 -0.000005 -0.000078 -0.000037 df H 2.869936 24.481677 17.396349 -0.000028 -0.000055 0.000034 df H 3.325929 25.320470 8.442086 -0.000068 -0.000009 -0.000204 df H 5.279839 25.620846 5.685075 -0.000136 0.000028 -0.000026 df H 6.153779 27.182876 8.571570 -0.000072 0.000043 0.000188 df H 14.398152 19.013111 3.493561 0.000238 -0.000006 0.000061 df H 16.936784 20.658474 1.944135 0.000005 0.000075 -0.000101 df H 13.719487 21.435250 1.210233 -0.000021 0.000038 0.000071 df H 15.044686 21.894625 22.888019 -0.000020 -0.000046 -0.000028 df H 15.907494 18.968920 24.390513 -0.000076 -0.000056 0.000032 df H 12.951361 20.454848 25.143747 -0.000034 0.000017 -0.000031 df H 11.733636 31.238224 20.972453 0.000009 -0.000001 -0.000021 df H 9.864277 28.451817 20.408761 -0.000009 -0.000029 -0.000010 df H 11.387095 30.011854 17.821495 -0.000015 0.000021 -0.000006 df H 22.307033 33.708712 20.074623 0.000050 0.000065 -0.000071 df H 24.967864 33.099098 18.073993 0.000058 -0.000075 0.000015 df H 23.747949 30.627446 20.066453 0.000000 -0.000004 0.000035 df H 22.568265 31.662913 8.582010 0.000058 -0.000096 0.000012 df H 21.863881 32.676829 5.413950 0.000012 -0.000064 -0.000020 df H 24.508037 30.622139 6.015011 0.000018 -0.000011 -0.000015 df H 8.735373 30.514979 8.438107 -0.000033 -0.000171 0.000022 df H 10.615909 28.513654 6.431296 -0.000069 -0.000046 0.000076 df H 11.083631 31.882986 6.417707 -0.000020 -0.000016 0.000059 df H 21.553973 19.903995 2.202460 -0.000002 0.000021 0.000057 df H 23.943272 22.133612 1.301065 0.000052 -0.000079 0.000049 df H 21.574664 23.014871 3.572534 0.000051 -0.000018 0.000037 df H 31.690204 27.577484 6.247539 0.000077 0.000084 -0.000009 df H 32.498454 25.839378 9.052212 0.000013 0.000098 0.000219 df H 32.373167 29.223132 9.136551 0.000021 0.000089 -0.000022 df H 28.439195 30.731052 17.960729 0.000029 -0.000010 -0.000077 df H 31.702276 29.832735 18.140853 0.000017 0.000001 0.000105 df H 29.697857 29.494721 20.858229 -0.000039 0.000053 0.000030 df H 20.160790 21.319185 24.615095 -0.000001 -0.000049 -0.000077 df H 23.045428 22.974288 25.274055 -0.000086 0.000046 -0.000069 df H 23.034061 20.430553 23.025208 -0.000164 -0.000029 -0.000092 df H 31.566389 21.764811 20.677585 0.000003 0.000035 -0.000026 df H 32.151850 19.693615 18.069348 -0.000044 0.000103 -0.000012 df H 32.981816 18.719427 21.220880 -0.000018 -0.000008 -0.000005 df H 28.088849 6.431115 17.971327 -0.000007 -0.000034 -0.000002 df H 26.420381 8.637186 19.954279 -0.000044 -0.000052 -0.000008 df H 29.809440 8.415562 20.104878 -0.000044 0.000030 0.000051 df H 28.274924 9.458266 8.539940 -0.000026 0.000040 -0.000005 df H 29.513791 9.661713 5.379783 -0.000047 0.000017 -0.000037 df H 26.422869 8.351195 5.931141 -0.000003 0.000040 -0.000038 df H 34.161486 21.974247 8.791800 -0.000053 0.000047 -0.000024 df H 31.505892 21.428692 6.737292 -0.000019 0.000052 0.000014 df H 34.157366 19.298470 6.718121 -0.000001 -0.000012 0.000036 df H 21.298717 14.781479 3.575168 0.000002 0.000091 -0.000004 df H 18.620755 16.152161 1.985835 0.000042 0.000076 -0.000078 df H 19.575980 12.979620 1.270289 -0.000068 0.000036 -0.000048 df H 18.278978 3.751269 8.605822 -0.000084 0.000055 -0.000089 df H 21.253123 2.151244 8.902837 -0.000045 -0.000049 -0.000033 df H 20.361155 3.536694 5.935491 -0.000023 -0.000139 -0.000040 df H 24.230660 4.657696 17.890440 -0.000023 0.000007 -0.000084 df H 21.840328 2.264368 17.667501 0.000022 -0.000063 0.000055 df H 22.276780 3.957215 20.577438 0.000006 -0.000105 -0.000008 df H 20.022529 16.376961 24.519480 0.000056 -0.000043 0.000002 df H 20.126281 13.063886 25.233764 0.000043 -0.000028 -0.000057 df H 17.922886 14.227904 22.925827 0.000036 0.000017 -0.000035 df binding energy -20.8656326Ha -567.78299eV -13093.644kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6097863Ha Electrostatic = -1.5321665Ha Exchange-correlation = 7.3693685Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989705Ha ===================== Total DFT-D energy = -18979.0480426Ha Total Energy Binding E Time Iter Ef -18979.048043Ha -20.8656326Ha 22.2m 14 Df binding energy extrapolated to T=0K -20.8656326 Ha -567.78299 eV Evaluating last optimization step: Predicted energy change = -0.297E-04 Ha Actual energy change = -0.383E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.348402 9.748378 9.366964 2 S 6.775281 9.632466 11.200744 3 Au 8.958124 11.227148 4.651617 4 S 7.991115 12.329891 2.723012 5 Au 9.531359 12.886318 7.035269 6 Au 11.785326 14.456273 7.776736 7 Au 6.910730 13.640783 6.232555 8 Au 7.704549 8.143203 6.980446 9 Au 5.206805 9.348995 7.639460 10 Au 8.426476 5.501643 6.204898 11 Au 12.306975 11.889614 7.081358 12 Au 13.777361 10.630987 9.061481 13 Au 11.398338 13.560600 5.069013 14 Au 14.711745 10.889757 6.350085 15 Au 7.198390 11.064237 7.006730 16 S 3.614468 7.715778 8.416301 17 S 16.714630 9.845914 5.518541 18 Au 12.742063 8.963481 7.071399 19 Au 10.552843 11.484671 9.413938 20 S 11.174546 12.869924 11.295879 21 Au 11.624134 10.319750 4.684532 22 S 13.134562 10.682198 2.825797 23 Au 12.931799 6.207115 7.759049 24 S 10.886781 14.996694 3.187584 25 S 11.187388 16.623460 8.627149 26 Au 10.468336 7.063222 7.030991 27 S 15.092503 5.630664 8.640330 28 Au 12.418499 7.052126 5.057023 29 S 13.959351 6.825519 3.207682 30 S 15.065539 9.753512 10.903695 31 Au 8.596240 6.373855 8.946314 32 S 7.154497 5.698618 10.760889 33 S 6.561606 4.275060 5.300644 34 S 6.829985 15.893111 5.384269 35 Au 10.960470 8.710237 9.405853 36 S 11.794742 7.443149 11.288433 37 Au 9.506030 8.467876 4.631214 38 S 9.109320 7.007337 2.738151 39 Au 7.515095 12.998667 8.967203 40 Au 6.270099 9.432865 4.968746 41 S 5.355749 8.237251 3.078690 42 S 7.573461 14.558202 10.807057 43 Au 5.395839 6.683486 9.551365 44 Au 5.944107 6.266733 4.216290 45 Au 9.363442 15.594129 9.689647 46 Au 8.867741 15.451440 4.304045 47 Au 15.081659 7.700705 9.757533 48 Au 15.334437 8.323768 4.381531 49 Au 10.318513 5.292588 3.801390 50 S 11.584215 3.520921 4.706453 51 Au 11.041616 3.748145 6.990719 52 Au 11.177500 5.451060 10.198487 53 S 10.551404 3.381292 9.265353 54 Au 13.988262 12.596103 3.898778 55 S 14.906254 14.551749 4.841949 56 Au 14.921334 14.015137 7.132930 57 Au 13.236089 13.340156 10.268090 58 S 15.386499 13.831188 9.435770 59 Au 5.876532 12.162827 3.741074 60 S 3.686769 11.967772 4.591374 61 Au 4.087486 12.277068 6.893485 62 Au 5.383450 11.179726 10.099731 63 S 3.920976 12.786769 9.188532 64 Au 9.992074 9.993040 7.024788 65 C 3.539881 8.409658 3.309343 66 C 7.122936 3.190870 3.927102 67 C 2.598383 8.436465 9.768531 68 C 6.984464 3.885467 10.513537 69 C 2.224249 12.220975 9.614815 70 C 2.790787 13.495208 4.103774 71 C 7.946646 11.020331 1.432657 72 C 7.587961 10.636631 12.511897 73 C 6.107694 15.621579 10.491803 74 C 12.307479 17.080967 10.008031 75 C 11.947711 16.468371 3.484138 76 C 5.611449 16.000436 4.013039 77 C 12.037698 11.358901 1.512462 78 C 16.689146 14.558349 4.399776 79 C 15.759541 15.556956 9.942651 80 C 11.611767 11.645253 12.599233 81 C 16.734987 10.469173 10.620249 82 C 14.897199 4.393345 9.981990 83 C 14.713245 5.169225 3.465010 84 C 17.448843 10.864592 4.177138 85 C 10.281440 7.624906 1.463494 86 C 10.717356 1.972140 4.232412 87 C 11.823471 2.165472 9.794733 88 C 10.483775 7.656080 12.563041 89 H 3.045838 7.663964 2.673558 90 H 3.263116 9.424110 2.996960 91 H 3.258781 8.259104 4.357789 92 H 6.271513 3.011354 3.259116 93 H 7.447818 2.240643 4.369738 94 H 7.947808 3.652845 3.370302 95 H 3.190630 9.118039 10.390878 96 H 2.204754 7.612553 10.377128 97 H 1.765537 8.976341 9.300033 98 H 7.920308 3.420313 10.846930 99 H 6.811385 3.640768 9.459735 100 H 6.145009 3.536877 11.128310 101 H 2.139064 12.186003 10.708273 102 H 2.022339 11.233428 9.191028 103 H 1.518705 12.955145 9.205752 104 H 1.760006 13.399016 4.467359 105 H 2.793971 13.557968 3.008412 106 H 3.256439 14.384558 4.535879 107 H 7.619174 10.061305 1.848713 108 H 8.962560 10.931994 1.028792 109 H 7.260040 11.343046 0.640428 110 H 7.961305 11.586137 12.111818 111 H 8.417883 10.037920 12.906904 112 H 6.853565 10.824239 13.305498 113 H 6.209173 16.530556 11.098144 114 H 5.219951 15.056053 10.799851 115 H 6.025791 15.881589 9.430729 116 H 11.804374 17.837882 10.623033 117 H 13.212424 17.515288 9.564345 118 H 12.566873 16.207346 10.618710 119 H 11.942612 16.755292 4.541404 120 H 11.569868 17.291833 2.864939 121 H 12.969095 16.204538 3.183007 122 H 4.622561 16.147831 4.465254 123 H 5.617697 15.088776 3.403295 124 H 5.865205 16.871750 3.396104 125 H 11.405871 10.532740 1.165492 126 H 12.670234 11.712603 0.688494 127 H 11.416821 12.178945 1.890504 128 H 16.769734 14.593376 3.306055 129 H 17.197441 13.673610 4.790224 130 H 17.131142 15.464215 4.834855 131 H 15.049374 16.262172 9.504409 132 H 16.776122 15.786803 9.599726 133 H 15.715429 15.607934 11.037700 134 H 10.668631 11.281627 13.025747 135 H 12.195115 12.157470 13.374454 136 H 12.189100 10.811383 12.184415 137 H 16.704214 11.517442 10.942107 138 H 17.014026 10.421412 9.561887 139 H 17.453226 9.905894 11.229606 140 H 14.863979 3.403199 9.510017 141 H 13.981064 4.570602 10.559350 142 H 15.774476 4.453324 10.639043 143 H 14.962446 5.005099 4.519142 144 H 15.618025 5.112758 2.846858 145 H 13.982380 4.419262 3.138625 146 H 18.077480 11.628271 4.652420 147 H 16.672200 11.339575 3.565222 148 H 18.075300 10.212311 3.555077 149 H 11.270796 7.822022 1.891897 150 H 9.853679 8.547356 1.050858 151 H 10.359162 6.868519 0.672208 152 H 9.672818 1.985086 4.554005 153 H 11.246669 1.138390 4.711179 154 H 10.774659 1.871538 3.140926 155 H 12.822313 2.464746 9.467213 156 H 11.557404 1.198252 9.349239 157 H 11.788364 2.094068 10.889111 158 H 10.595466 8.666315 12.975150 159 H 10.650369 6.913111 13.353133 160 H 9.484383 7.529083 12.131825 ---------------------------------------------------------------------- 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: 0.119414 Norm of Displacement of Cartesian Coordinates: 0.134731 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 52 -18979.0480426 -0.0000383 0.000423 0.024104 Step 52 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.383201E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.422925E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.241045E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649030Ha -20.4666202Ha 1.52E-02 22.3m 1 Ef -18978.641792Ha -20.4593816Ha 1.18E-02 22.3m 2 Ef -18978.649977Ha -20.4675667Ha 2.45E-03 22.3m 3 Ef -18978.649312Ha -20.4669022Ha 1.17E-03 22.3m 4 Ef -18978.649227Ha -20.4668167Ha 8.31E-04 22.4m 5 Ef -18978.649188Ha -20.4667782Ha 5.56E-04 22.4m 6 Ef -18978.649189Ha -20.4667789Ha 9.01E-05 22.4m 7 Ef -18978.649209Ha -20.4667993Ha 3.85E-05 22.4m 8 Ef -18978.649213Ha -20.4668035Ha 1.78E-05 22.4m 9 Ef -18978.649215Ha -20.4668048Ha 1.08E-05 22.5m 10 Ef -18978.649216Ha -20.4668058Ha 5.90E-06 22.5m 11 Ef -18978.649217Ha -20.4668070Ha 2.11E-06 22.5m 12 Ef -18978.649218Ha -20.4668075Ha 9.19E-07 22.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16590Ha -4.514eV Energy of Lowest Unoccupied Molecular Orbital: -0.11455Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.778593 18.421052 17.697976 0.000700 0.001432 0.000326 df S 12.807238 18.203855 21.166340 -0.000408 -0.000950 -0.000130 df Au 16.929035 21.215431 8.790457 -0.001122 -0.001355 -0.000199 df S 15.098265 23.299590 5.146441 0.000839 0.000871 0.000082 df Au 18.012792 24.352495 13.294132 -0.000003 0.000098 -0.000017 df Au 22.271232 27.319634 14.694134 -0.001037 -0.002557 0.001066 df Au 13.056567 25.775926 11.779241 0.002221 -0.002935 -0.000912 df Au 14.558354 15.387452 13.188927 -0.000093 -0.000224 0.000028 df Au 9.837604 17.666574 14.436190 0.002750 0.001092 0.001346 df Au 15.925960 10.393584 11.725391 0.001748 0.003989 -0.001331 df Au 23.261004 22.468691 13.376414 0.000429 0.000250 -0.000414 df Au 26.036310 20.090063 17.119337 0.003401 0.000176 0.001531 df Au 21.542426 25.629762 9.578600 0.000755 0.002566 -0.000882 df Au 27.804958 20.578424 11.998704 -0.003899 -0.000391 -0.001532 df Au 13.603534 20.906061 13.238698 -0.000506 -0.000039 -0.000498 df S 6.824619 14.584080 15.901392 -0.000224 0.000197 -0.000105 df S 31.586795 18.604148 10.430367 0.000207 0.000021 0.000076 df Au 24.081377 16.937482 13.360676 -0.000000 0.000085 0.000101 df Au 19.946265 21.702719 17.784801 0.001160 -0.000914 0.000597 df S 21.124553 24.317693 21.342153 -0.000566 0.000570 -0.000576 df Au 21.968347 19.501692 8.850364 -0.000693 0.001579 -0.000421 df S 24.823584 20.189679 5.339669 0.001040 -0.001297 0.000349 df Au 24.437840 11.728542 14.661159 -0.001784 0.002056 0.001056 df S 20.572199 28.348641 6.025706 0.000138 0.000308 -0.000319 df S 21.139981 31.414452 16.299817 -0.000158 0.000051 0.000422 df Au 19.783406 13.346722 13.282588 -0.000349 -0.000494 0.000041 df S 28.520262 10.639395 16.326794 -0.000133 -0.000479 0.000168 df Au 23.471596 13.321754 9.556581 0.002004 -0.001929 -0.001389 df S 26.385184 12.890841 6.061536 0.000409 -0.000004 0.000159 df S 28.466759 18.430422 20.604625 0.000204 -0.000162 0.000046 df Au 16.246299 12.043845 16.903612 -0.001616 -0.003099 0.001057 df S 13.516569 10.772417 20.331302 -0.000212 -0.000300 0.000193 df S 12.401989 8.072990 10.020645 0.000362 -0.000133 0.000033 df S 12.903508 30.031702 10.179098 -0.000174 0.000100 0.000015 df Au 20.715606 16.459295 17.772576 -0.001637 -0.000511 0.000361 df S 22.290456 14.067584 21.333668 0.001208 0.000273 -0.000362 df Au 17.965398 15.999937 8.751004 0.001894 -0.000250 -0.000529 df S 17.218409 13.238662 5.175514 -0.000983 -0.000039 0.000130 df Au 14.199008 24.562475 16.942588 -0.001722 0.002692 0.001257 df Au 11.844640 17.824807 9.389578 -0.002612 -0.001117 -0.000881 df S 10.115914 15.559551 5.820546 -0.000407 -0.000073 -0.000293 df S 14.309669 27.510774 20.419103 -0.000139 0.000175 -0.000001 df Au 10.191231 12.635822 18.050861 0.000117 0.000026 -0.000021 df Au 11.231239 11.836553 7.970927 0.000239 0.000069 0.000081 df Au 17.695870 29.468596 18.311773 0.000339 -0.000023 -0.000167 df Au 16.755520 29.201859 8.134905 0.000076 -0.000153 -0.000007 df Au 28.498807 14.552491 18.437093 0.000033 0.000393 0.000225 df Au 28.980982 15.725130 8.279712 -0.000475 -0.000015 -0.000231 df Au 19.505347 10.001172 7.186816 -0.000045 0.000172 0.000052 df S 21.895387 6.654101 8.898375 -0.000086 -0.000203 -0.000479 df Au 20.865674 7.083776 13.213320 0.000092 0.000233 0.000206 df Au 21.122989 10.304013 19.271743 -0.000629 0.000140 -0.000036 df S 19.934599 6.393271 17.510509 0.000317 -0.000365 0.000106 df Au 26.435014 23.806132 7.370001 -0.001106 0.000714 -0.000228 df S 28.167424 27.504941 9.147273 0.000757 -0.000102 0.000199 df Au 28.199596 26.486584 13.476685 -0.000154 -0.000145 -0.000084 df Au 25.019205 25.207931 19.398770 -0.000139 -0.000194 0.000039 df S 29.082708 26.132978 17.827056 0.000194 0.000328 0.000197 df Au 11.102237 22.980941 7.070613 -0.000084 -0.000483 -0.000080 df S 6.964481 22.605264 8.677037 -0.000322 0.000520 0.000025 df Au 7.722457 23.193753 13.027053 0.000055 -0.000073 0.000161 df Au 10.174403 21.125941 19.086522 0.000050 0.000080 -0.000054 df S 7.412043 24.164469 17.362788 -0.000257 0.000025 0.000031 df Au 18.883986 18.884079 13.272762 0.000087 0.000097 0.000331 df C 6.685171 15.881791 6.262816 -0.000129 -0.000038 -0.000040 df C 13.459618 6.026407 7.422722 -0.000433 0.000044 -0.000083 df C 4.901972 15.947231 18.453706 0.000072 -0.000284 0.000200 df C 13.188469 7.346728 19.860388 -0.000140 -0.000158 0.000128 df C 4.205093 23.105192 18.177700 0.000098 0.000043 0.000041 df C 5.266584 25.485720 7.747365 0.000075 -0.000264 -0.000023 df C 15.016404 20.825985 2.707081 -0.000115 0.000048 -0.000166 df C 14.342763 20.100638 23.644039 0.000365 0.000061 0.000147 df C 11.545583 29.527364 19.819301 0.000146 0.000260 0.000128 df C 23.261828 32.278830 18.905368 -0.000268 0.000047 -0.000033 df C 22.574386 31.129655 6.592239 -0.000067 0.000228 -0.000082 df C 10.597720 30.235576 7.591349 0.000134 0.000406 -0.000270 df C 22.752833 21.466618 2.856775 -0.000207 -0.000100 -0.000345 df C 31.534291 27.521011 8.304613 0.000108 -0.000252 -0.000047 df C 29.793709 29.391045 18.793227 -0.000161 0.000092 0.000006 df C 21.949559 22.005593 23.805877 0.000081 -0.000149 0.000463 df C 31.623692 19.781382 20.076360 0.000312 -0.000188 -0.000062 df C 28.149503 8.299808 18.861019 0.000097 -0.000009 -0.000316 df C 27.808317 9.761178 6.556237 0.000136 -0.000316 0.000097 df C 32.972425 20.530691 7.896364 -0.000024 -0.000208 -0.000108 df C 19.428787 14.412496 2.764878 0.000097 -0.000215 0.000136 df C 20.264181 3.726022 7.993856 -0.000090 0.000045 0.000103 df C 22.330164 4.091080 18.518383 0.000165 0.000087 -0.000044 df C 19.811538 14.473660 23.739130 -0.000163 0.000209 0.000279 df H 5.750197 14.467203 5.068758 0.000012 -0.000074 0.000070 df H 6.158273 17.795942 5.666292 0.000048 0.000051 0.000001 df H 6.157812 15.604433 8.246172 -0.000018 0.000020 -0.000005 df H 11.848953 5.688145 6.162684 0.000069 0.000167 -0.000067 df H 14.076925 4.230542 8.256463 0.000027 -0.000045 -0.000001 df H 15.016589 6.900415 6.368654 0.000225 -0.000107 0.000121 df H 6.019297 17.239151 19.627289 -0.000066 0.000148 -0.000154 df H 4.161020 14.391289 19.606836 0.000045 -0.000001 -0.000028 df H 3.327022 16.964795 17.566945 -0.000057 0.000045 -0.000003 df H 14.956150 6.463855 20.487574 0.000063 -0.000010 -0.000131 df H 12.858765 6.887366 17.868764 0.000024 0.000007 -0.000018 df H 11.602046 6.690053 21.023095 0.000043 0.000043 -0.000000 df H 4.049817 23.046900 20.244532 -0.000037 -0.000136 -0.000021 df H 3.816980 21.237157 17.384207 -0.000023 -0.000090 -0.000052 df H 2.873567 24.493429 17.402989 -0.000036 -0.000027 0.000007 df H 3.313679 25.296365 8.418149 -0.000042 0.000015 -0.000073 df H 5.295853 25.610887 5.678266 0.000109 0.000118 0.000052 df H 6.134593 27.167725 8.574694 -0.000036 0.000057 0.000123 df H 14.396944 19.013581 3.492899 0.000143 -0.000005 0.000084 df H 16.936292 20.660462 1.943889 0.000010 0.000107 -0.000109 df H 13.717953 21.435475 1.210545 -0.000077 0.000018 0.000086 df H 15.048561 21.895176 22.888944 -0.000116 -0.000019 -0.000008 df H 15.908720 18.967644 24.392384 -0.000182 -0.000087 0.000033 df H 12.953551 20.456132 25.142344 -0.000064 0.000035 -0.000028 df H 11.735324 31.239421 20.973651 0.000025 -0.000077 0.000000 df H 9.862859 28.459396 20.388182 -0.000075 -0.000044 -0.000075 df H 11.400288 30.025733 17.815133 -0.000085 -0.000077 -0.000025 df H 22.316715 33.714603 20.065261 0.000051 0.000052 -0.000089 df H 24.974310 33.090908 18.063058 0.000117 -0.000118 0.000006 df H 23.748783 30.628770 20.061883 0.000042 0.000008 -0.000001 df H 22.562746 31.668950 8.591118 0.000074 -0.000079 0.000037 df H 21.860247 32.687508 5.424484 -0.000022 -0.000053 0.000015 df H 24.505701 30.633268 6.025254 0.000037 -0.000018 0.000043 df H 8.729843 30.512708 8.448547 -0.000065 -0.000226 0.000021 df H 10.606895 28.512389 6.439487 -0.000133 -0.000094 0.000105 df H 11.075512 31.881983 6.424901 -0.000011 -0.000054 0.000084 df H 21.565757 19.903290 2.193849 0.000053 0.000048 0.000036 df H 23.948786 22.144098 1.303963 0.000038 -0.000003 0.000055 df H 21.573722 23.011262 3.572474 0.000110 0.000022 0.000049 df H 31.680179 27.594463 6.237690 0.000043 0.000056 0.000034 df H 32.496416 25.845343 9.032089 -0.000028 0.000054 0.000160 df H 32.371690 29.229716 9.130458 -0.000024 0.000061 -0.000067 df H 28.457567 30.729116 17.964165 0.000075 -0.000001 -0.000120 df H 31.717135 29.821528 18.150060 -0.000036 -0.000015 0.000104 df H 29.705842 29.482878 20.862424 -0.000057 0.000012 -0.000001 df H 20.166914 21.316355 24.608912 0.000018 0.000019 -0.000087 df H 23.047584 22.975883 25.272745 -0.000058 0.000054 -0.000067 df H 23.046086 20.432001 23.025145 -0.000082 0.000024 -0.000089 df H 31.565148 21.763012 20.682581 0.000019 0.000068 -0.000033 df H 32.155846 19.689014 18.077812 -0.000061 0.000098 0.000001 df H 32.976742 18.717026 21.232623 -0.000074 0.000008 0.000012 df H 28.087869 6.429613 17.967775 0.000042 0.000052 0.000012 df H 26.417561 8.635052 19.950988 -0.000043 -0.000003 0.000020 df H 29.806255 8.412886 20.104293 -0.000032 0.000037 0.000087 df H 28.277347 9.454706 8.549260 -0.000010 0.000026 -0.000008 df H 29.519163 9.650903 5.389950 -0.000032 0.000017 -0.000034 df H 26.426410 8.344082 5.941260 -0.000014 0.000084 -0.000025 df H 34.163587 21.971699 8.794211 0.000014 0.000058 -0.000042 df H 31.503948 21.431430 6.743791 0.000000 0.000066 0.000072 df H 34.153824 19.299144 6.717535 0.000000 0.000038 0.000093 df H 21.299105 14.784522 3.572740 -0.000042 0.000090 0.000028 df H 18.616428 16.156633 1.991883 0.000008 0.000044 -0.000056 df H 19.572848 12.986429 1.266192 -0.000120 0.000041 -0.000031 df H 18.288651 3.747344 8.596311 -0.000041 0.000049 -0.000042 df H 21.263292 2.151280 8.901230 -0.000081 -0.000021 0.000049 df H 20.380028 3.540012 5.931596 0.000031 -0.000064 0.000024 df H 24.219966 4.648095 17.898271 -0.000009 0.000017 -0.000064 df H 21.821348 2.262533 17.682156 0.000039 -0.000022 0.000024 df H 22.264086 3.964730 20.586909 0.000048 -0.000019 -0.000011 df H 20.023143 16.383085 24.516236 0.000092 -0.000101 -0.000012 df H 20.123654 13.070712 25.233874 0.000014 -0.000052 -0.000061 df H 17.923725 14.232691 22.922717 0.000041 -0.000051 -0.000041 df binding energy -20.8656658Ha -567.78390eV -13093.664kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5907204Ha Electrostatic = -1.5511687Ha Exchange-correlation = 7.3691594Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988583Ha ===================== Total DFT-D energy = -18979.0480759Ha Total Energy Binding E Time Iter Ef -18979.048076Ha -20.8656658Ha 22.6m 14 Df binding energy extrapolated to T=0K -20.8656658 Ha -567.78390 eV Evaluating last optimization step: Predicted energy change = -0.276E-04 Ha Actual energy change = -0.332E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.349672 9.748001 9.365365 2 S 6.777299 9.633065 11.200745 3 Au 8.958460 11.226722 4.651710 4 S 7.989658 12.329612 2.723379 5 Au 9.531959 12.886786 7.034952 6 Au 11.785428 14.456928 7.775801 7 Au 6.909238 13.640032 6.233306 8 Au 7.703949 8.142689 6.979280 9 Au 5.205836 9.348748 7.639303 10 Au 8.427655 5.500048 6.204810 11 Au 12.309193 11.889919 7.078494 12 Au 13.777822 10.631203 9.059163 13 Au 11.399761 13.562686 5.068777 14 Au 14.713750 10.889633 6.349441 15 Au 7.198680 11.063011 7.005617 16 S 3.611433 7.717563 8.414654 17 S 16.715012 9.844891 5.519513 18 Au 12.743316 8.962929 7.070165 19 Au 10.555109 11.484584 9.411312 20 S 11.178632 12.868369 11.293781 21 Au 11.625149 10.319851 4.683411 22 S 13.136075 10.683918 2.825631 23 Au 12.931948 6.206477 7.758351 24 S 10.886339 15.001455 3.188666 25 S 11.186796 16.623812 8.625492 26 Au 10.468928 7.062781 7.028843 27 S 15.092272 5.630125 8.639767 28 Au 12.420634 7.049569 5.057125 29 S 13.962438 6.821539 3.207627 30 S 15.063960 9.752959 10.903498 31 Au 8.597171 6.373329 8.945006 32 S 7.152660 5.700517 10.758862 33 S 6.562850 4.272042 5.302697 34 S 6.828242 15.892093 5.386547 35 Au 10.962227 8.709884 9.404842 36 S 11.795601 7.444245 11.289291 37 Au 9.506879 8.466802 4.630832 38 S 9.111590 7.005598 2.738764 39 Au 7.513791 12.997902 8.965632 40 Au 6.267913 9.432482 4.968751 41 S 5.353111 8.233760 3.080100 42 S 7.572351 14.558075 10.805324 43 Au 5.392967 6.686589 9.552104 44 Au 5.943316 6.263634 4.218033 45 Au 9.364251 15.594109 9.690173 46 Au 8.866640 15.452958 4.304806 47 Au 15.080919 7.700846 9.756489 48 Au 15.336075 8.321381 4.381435 49 Au 10.321785 5.292392 3.803099 50 S 11.586540 3.521198 4.708817 51 Au 11.041639 3.748573 6.992188 52 Au 11.177804 5.452649 10.198167 53 S 10.548935 3.383173 9.266162 54 Au 13.988807 12.597663 3.900037 55 S 14.905559 14.554988 4.840529 56 Au 14.922584 14.016097 7.131555 57 Au 13.239593 13.339463 10.265387 58 S 15.389906 13.828976 9.433672 59 Au 5.875051 12.160990 3.741607 60 S 3.685444 11.962191 4.591690 61 Au 4.086548 12.273605 6.893620 62 Au 5.384062 11.179367 10.100153 63 S 3.922284 12.787286 9.187992 64 Au 9.992975 9.993024 7.023643 65 C 3.537640 8.404282 3.314139 66 C 7.122523 3.189037 3.927936 67 C 2.594012 8.438911 9.765281 68 C 6.979037 3.887721 10.509665 69 C 2.225239 12.226741 9.619225 70 C 2.786956 13.486462 4.099729 71 C 7.946339 11.020637 1.432526 72 C 7.589864 10.636800 12.511886 73 C 6.109659 15.625208 10.487923 74 C 12.309629 17.081221 10.004290 75 C 11.945851 16.473104 3.488463 76 C 5.608072 15.999978 4.017169 77 C 12.040281 11.359645 1.511740 78 C 16.687228 14.563492 4.394612 79 C 15.766152 15.553071 9.944947 80 C 11.615206 11.644858 12.597527 81 C 16.734537 10.467857 10.623952 82 C 14.896075 4.392069 9.980822 83 C 14.715528 5.165393 3.469411 84 C 17.448256 10.864374 4.178576 85 C 10.281271 7.626764 1.463110 86 C 10.723343 1.971726 4.230166 87 C 11.816614 2.164906 9.799506 88 C 10.483814 7.659131 12.562206 89 H 3.042873 7.655714 2.682271 90 H 3.258818 9.417207 2.998472 91 H 3.258574 8.257511 4.363686 92 H 6.270196 3.010037 3.261152 93 H 7.449188 2.238707 4.369132 94 H 7.946437 3.651542 3.370147 95 H 3.185275 9.122566 10.386314 96 H 2.201917 7.615542 10.375491 97 H 1.760584 8.977383 9.296027 98 H 7.914454 3.420525 10.841557 99 H 6.804565 3.644637 9.455743 100 H 6.139539 3.540224 11.124943 101 H 2.143071 12.195894 10.712945 102 H 2.019859 11.238220 9.199326 103 H 1.520626 12.961364 9.209265 104 H 1.753523 13.386260 4.454693 105 H 2.802445 13.552698 3.004809 106 H 3.246287 14.376541 4.537533 107 H 7.618535 10.061554 1.848362 108 H 8.962300 10.933045 1.028662 109 H 7.259228 11.343165 0.640593 110 H 7.963355 11.586428 12.112308 111 H 8.418532 10.037245 12.907894 112 H 6.854724 10.824919 13.304755 113 H 6.210066 16.531190 11.098778 114 H 5.219200 15.060064 10.788961 115 H 6.032772 15.888933 9.427362 116 H 11.809497 17.841000 10.618079 117 H 13.215836 17.510954 9.558558 118 H 12.567315 16.208047 10.616291 119 H 11.939691 16.758487 4.546224 120 H 11.567944 17.297484 2.870513 121 H 12.967859 16.210427 3.188427 122 H 4.619634 16.146630 4.470779 123 H 5.612927 15.088106 3.407630 124 H 5.860909 16.871219 3.399911 125 H 11.412107 10.532368 1.160935 126 H 12.673152 11.718152 0.690028 127 H 11.416322 12.177036 1.890472 128 H 16.764429 14.602361 3.300843 129 H 17.196363 13.676766 4.779576 130 H 17.130361 15.467700 4.831630 131 H 15.059096 16.261148 9.506227 132 H 16.783985 15.780873 9.604598 133 H 15.719654 15.601667 11.039919 134 H 10.671871 11.280129 13.022475 135 H 12.196256 12.158313 13.373761 136 H 12.195464 10.812149 12.184382 137 H 16.703557 11.516490 10.944750 138 H 17.016141 10.418978 9.566366 139 H 17.450540 9.904624 11.235820 140 H 14.863460 3.402405 9.508137 141 H 13.979571 4.569473 10.557608 142 H 15.772791 4.451908 10.638733 143 H 14.963728 5.003215 4.524074 144 H 15.620868 5.107038 2.852239 145 H 13.984254 4.415498 3.143980 146 H 18.078592 11.626922 4.653696 147 H 16.671171 11.341024 3.568661 148 H 18.073425 10.212667 3.554766 149 H 11.271001 7.823632 1.890612 150 H 9.851390 8.549722 1.054059 151 H 10.357505 6.872122 0.670040 152 H 9.677937 1.983009 4.548972 153 H 11.252050 1.138408 4.710328 154 H 10.784646 1.873294 3.138865 155 H 12.816654 2.459666 9.471357 156 H 11.547360 1.197281 9.356994 157 H 11.781647 2.098045 10.894123 158 H 10.595791 8.669555 12.973434 159 H 10.648979 6.916723 13.353191 160 H 9.484827 7.531616 12.130179 ---------------------------------------------------------------------- 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: 0.169209 Norm of Displacement of Cartesian Coordinates: 0.114033 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 53 -18979.0480759 -0.0000332 0.000487 0.023092 Step 53 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.332420E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.486694E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.230924E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649061Ha -20.4666512Ha 1.52E-02 22.7m 1 Ef -18978.641835Ha -20.4594249Ha 1.18E-02 22.7m 2 Ef -18978.650008Ha -20.4675983Ha 2.45E-03 22.7m 3 Ef -18978.649352Ha -20.4669415Ha 1.18E-03 22.8m 4 Ef -18978.649265Ha -20.4668545Ha 8.31E-04 22.8m 5 Ef -18978.649226Ha -20.4668163Ha 5.55E-04 22.8m 6 Ef -18978.649228Ha -20.4668176Ha 9.02E-05 22.8m 7 Ef -18978.649248Ha -20.4668380Ha 3.86E-05 22.8m 8 Ef -18978.649252Ha -20.4668421Ha 1.78E-05 22.9m 9 Ef -18978.649253Ha -20.4668434Ha 1.08E-05 22.9m 10 Ef -18978.649255Ha -20.4668446Ha 5.73E-06 22.9m 11 Ef -18978.649256Ha -20.4668457Ha 2.08E-06 22.9m 12 Ef -18978.649256Ha -20.4668462Ha 9.10E-07 22.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16590Ha -4.514eV Energy of Lowest Unoccupied Molecular Orbital: -0.11458Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.781261 18.418516 17.696736 0.000655 0.001395 0.000248 df S 12.811112 18.205221 21.167050 -0.000372 -0.000748 0.000018 df Au 16.929936 21.214462 8.791999 -0.001112 -0.001374 -0.000114 df S 15.096268 23.297654 5.147378 0.000681 0.000818 -0.000015 df Au 18.013898 24.352634 13.294952 0.000095 0.000109 0.000070 df Au 22.270293 27.321156 14.692098 -0.001078 -0.002467 0.001077 df Au 13.053477 25.773114 11.780457 0.002164 -0.002833 -0.000880 df Au 14.557579 15.387040 13.187856 -0.000144 -0.000163 0.000012 df Au 9.835813 17.665779 14.435772 0.002688 0.001066 0.001383 df Au 15.928604 10.391984 11.726595 0.001804 0.004007 -0.001276 df Au 23.263855 22.469361 13.374178 0.000565 0.000098 -0.000410 df Au 26.035842 20.091110 17.117296 0.003307 0.000193 0.001398 df Au 21.544194 25.631986 9.578632 0.000817 0.002559 -0.000834 df Au 27.806747 20.578440 11.999333 -0.003867 -0.000411 -0.001548 df Au 13.604509 20.903064 13.239000 -0.000467 -0.000071 -0.000448 df S 6.821439 14.586410 15.901967 -0.000235 0.000288 -0.000122 df S 31.582826 18.600642 10.428874 0.000140 0.000140 0.000117 df Au 24.083302 16.937213 13.360144 0.000033 0.000098 0.000171 df Au 19.947880 21.703553 17.781923 0.001132 -0.000894 0.000475 df S 21.132620 24.317524 21.338847 -0.000326 0.000348 -0.000349 df Au 21.969807 19.501401 8.849855 -0.000616 0.001592 -0.000439 df S 24.826076 20.194590 5.341600 0.000884 -0.001042 0.000181 df Au 24.438081 11.729139 14.660384 -0.001830 0.002112 0.001009 df S 20.571712 28.353022 6.026995 0.000112 0.000470 -0.000301 df S 21.138682 31.414404 16.298890 -0.000162 0.000026 0.000309 df Au 19.785185 13.347328 13.280811 -0.000233 -0.000531 -0.000089 df S 28.518916 10.638720 16.327421 -0.000166 -0.000375 0.000138 df Au 23.474987 13.319693 9.557175 0.001978 -0.002002 -0.001268 df S 26.383887 12.885719 6.057285 0.000414 -0.000053 0.000025 df S 28.461360 18.428984 20.605562 0.000283 -0.000207 0.000022 df Au 16.247900 12.043248 16.902605 -0.001632 -0.003179 0.001082 df S 13.515737 10.776530 20.329733 -0.000243 -0.000249 0.000184 df S 12.405124 8.068311 10.023043 0.000357 -0.000268 -0.000003 df S 12.900599 30.026554 10.178486 -0.000286 0.000003 -0.000059 df Au 20.720592 16.460709 17.772786 -0.001603 -0.000479 0.000393 df S 22.293208 14.070366 21.337063 0.001092 0.000211 -0.000163 df Au 17.966729 15.998089 8.751858 0.001881 -0.000353 -0.000547 df S 17.224706 13.235556 5.177806 -0.000941 -0.000072 0.000250 df Au 14.195929 24.561642 16.939809 -0.001773 0.002662 0.001145 df Au 11.842305 17.823912 9.389313 -0.002677 -0.001077 -0.000881 df S 10.116418 15.554043 5.821733 -0.000441 -0.000072 -0.000353 df S 14.305139 27.510653 20.415842 -0.000207 0.000125 0.000024 df Au 10.188478 12.641042 18.054733 0.000175 -0.000022 0.000091 df Au 11.232091 11.832339 7.973881 0.000188 0.000087 0.000037 df Au 17.694977 29.468232 18.312848 0.000294 -0.000004 -0.000151 df Au 16.754479 29.201322 8.134818 0.000199 -0.000159 -0.000065 df Au 28.496031 14.553004 18.435004 -0.000008 0.000416 0.000144 df Au 28.978114 15.719639 8.278626 -0.000475 -0.000040 -0.000200 df Au 19.511659 9.998902 7.190605 0.000035 0.000080 0.000171 df S 21.898121 6.652147 8.904147 -0.000220 -0.000077 -0.000346 df Au 20.867708 7.082284 13.217203 0.000109 0.000262 0.000196 df Au 21.128339 10.308676 19.270578 -0.000512 0.000141 -0.000146 df S 19.934076 6.398397 17.513572 0.000370 -0.000345 0.000017 df Au 26.438208 23.808029 7.375614 -0.000993 0.000618 -0.000047 df S 28.169898 27.510079 9.144151 0.000778 -0.000114 -0.000040 df Au 28.205077 26.491222 13.474305 -0.000202 -0.000189 0.000044 df Au 25.023564 25.211798 19.390438 -0.000095 -0.000020 -0.000126 df S 29.088101 26.131693 17.823552 0.000063 0.000132 0.000164 df Au 11.101894 22.981416 7.074141 -0.000069 -0.000333 0.000027 df S 6.962981 22.597887 8.674267 -0.000277 0.000554 -0.000002 df Au 7.721400 23.186602 13.024296 0.000155 -0.000109 0.000103 df Au 10.174193 21.120776 19.084262 0.000028 -0.000107 -0.000102 df S 7.413512 24.161260 17.359567 -0.000281 0.000092 0.000038 df Au 18.885440 18.884045 13.272317 0.000060 0.000155 0.000332 df C 6.686328 15.874847 6.265618 0.000048 -0.000084 0.000018 df C 13.460187 6.025673 7.421614 -0.000441 0.000066 -0.000001 df C 4.897007 15.951552 18.451357 -0.000002 -0.000318 0.000068 df C 13.182733 7.351519 19.856573 -0.000122 -0.000141 0.000022 df C 4.206147 23.108649 18.181572 0.000049 0.000017 0.000141 df C 5.263579 25.476554 7.741197 -0.000313 -0.000500 -0.000216 df C 15.012978 20.821822 2.710719 0.000154 0.000087 -0.000159 df C 14.346037 20.104706 23.641637 0.000372 -0.000118 0.000028 df C 11.545455 29.531592 19.810261 0.000228 0.000367 0.000153 df C 23.265398 32.276537 18.901777 -0.000251 0.000086 0.000022 df C 22.571807 31.133787 6.596559 -0.000081 0.000012 -0.000170 df C 10.595367 30.230856 7.591392 0.000225 0.000357 -0.000109 df C 22.757229 21.472814 2.860327 -0.000093 -0.000332 -0.000059 df C 31.534836 27.524460 8.295787 0.000097 -0.000077 0.000040 df C 29.802408 29.387500 18.798129 -0.000083 0.000114 0.000174 df C 21.961331 22.009056 23.802060 -0.000165 -0.000065 0.000139 df C 31.619224 19.781217 20.088197 0.000281 -0.000101 -0.000047 df C 28.145181 8.298992 18.862068 -0.000009 -0.000184 -0.000260 df C 27.803057 9.755102 6.554864 0.000067 -0.000228 0.000103 df C 32.965200 20.526835 7.893464 -0.000244 -0.000221 -0.000064 df C 19.431470 14.417251 2.766403 0.000180 0.000011 -0.000055 df C 20.269204 3.723578 7.995472 -0.000043 -0.000085 -0.000215 df C 22.322052 4.091829 18.528304 -0.000089 -0.000040 0.000011 df C 19.809861 14.477825 23.735962 0.000007 0.000300 0.000095 df H 5.750610 14.457039 5.075864 -0.000022 -0.000067 0.000061 df H 6.157166 17.786812 5.663904 0.000019 0.000048 -0.000023 df H 6.159801 15.602994 8.249996 -0.000041 0.000047 0.000007 df H 11.847426 5.689101 6.163978 0.000087 0.000218 -0.000048 df H 14.079728 4.228686 8.251144 0.000026 -0.000043 -0.000022 df H 15.014371 6.901845 6.365456 0.000175 -0.000107 0.000096 df H 6.012587 17.247883 19.621893 -0.000063 0.000135 -0.000129 df H 4.160654 14.396973 19.609217 0.000104 0.000012 0.000021 df H 3.319685 16.964360 17.563387 -0.000030 0.000067 0.000004 df H 14.949326 6.465883 20.483077 0.000057 -0.000013 -0.000096 df H 12.851251 6.893774 17.864934 -0.000000 0.000009 -0.000002 df H 11.595921 6.696398 21.019736 0.000032 0.000040 0.000014 df H 4.054821 23.061022 20.248842 0.000024 -0.000117 -0.000054 df H 3.815304 21.237184 17.397617 -0.000035 -0.000103 -0.000070 df H 2.875066 24.494478 17.401767 -0.000047 -0.000017 -0.000020 df H 3.306748 25.282541 8.399170 -0.000003 0.000054 0.000089 df H 5.312863 25.610374 5.673210 0.000368 0.000205 0.000117 df H 6.124205 27.157223 8.579561 0.000024 0.000064 0.000062 df H 14.394681 19.010083 3.499149 0.000045 0.000004 0.000085 df H 16.931405 20.657416 1.944145 -0.000063 0.000142 -0.000106 df H 13.710515 21.427973 1.216155 -0.000144 -0.000049 0.000114 df H 15.047603 21.900902 22.886358 -0.000135 0.000026 0.000013 df H 15.914572 18.974824 24.389085 -0.000201 -0.000066 0.000048 df H 12.957670 20.458175 25.141337 -0.000076 0.000045 -0.000027 df H 11.732304 31.240116 20.970266 0.000030 -0.000113 0.000024 df H 9.858876 28.464290 20.368837 -0.000097 -0.000031 -0.000109 df H 11.408903 30.034371 17.806567 -0.000116 -0.000142 -0.000038 df H 22.323836 33.713463 20.063061 0.000049 0.000031 -0.000075 df H 24.978051 33.085265 18.056490 0.000147 -0.000139 -0.000016 df H 23.751656 30.625582 20.057291 0.000050 0.000005 -0.000017 df H 22.559561 31.671949 8.595876 0.000065 -0.000025 0.000048 df H 21.856646 32.693064 5.431133 -0.000057 -0.000010 0.000055 df H 24.503643 30.639569 6.029692 0.000030 -0.000013 0.000070 df H 8.727917 30.514780 8.447519 -0.000082 -0.000154 0.000005 df H 10.600470 28.505806 6.442161 -0.000124 -0.000093 0.000075 df H 11.077153 31.873654 6.421465 -0.000015 -0.000074 0.000075 df H 21.572408 19.909670 2.192730 0.000070 0.000049 -0.000000 df H 23.952942 22.155153 1.309124 0.000026 0.000066 0.000013 df H 21.576038 23.015731 3.576479 0.000149 0.000073 0.000020 df H 31.674935 27.608064 6.228956 -0.000002 -0.000024 0.000080 df H 32.494662 25.841151 9.008997 -0.000040 0.000020 0.000059 df H 32.378880 29.225842 9.129225 -0.000030 0.000009 -0.000073 df H 28.468290 30.729105 17.971106 0.000070 0.000048 -0.000141 df H 31.726343 29.818132 18.156754 -0.000072 0.000017 0.000083 df H 29.712860 29.474713 20.867324 -0.000085 0.000024 -0.000029 df H 20.180414 21.321194 24.610214 0.000008 0.000094 -0.000008 df H 23.061684 22.980944 25.266528 -0.000003 0.000026 -0.000025 df H 23.059330 20.435099 23.023733 0.000056 0.000055 -0.000040 df H 31.558729 21.762253 20.695959 0.000027 0.000052 -0.000009 df H 32.157679 19.689711 18.091323 -0.000053 0.000045 0.000007 df H 32.968687 18.715957 21.247743 -0.000090 0.000008 0.000013 df H 28.081866 6.429420 17.968096 0.000089 0.000111 0.000021 df H 26.413816 8.636863 19.952073 -0.000026 0.000036 0.000024 df H 29.802387 8.410193 20.104968 -0.000014 0.000030 0.000085 df H 28.273325 9.449804 8.547795 0.000013 0.000003 -0.000017 df H 29.513183 9.640494 5.387884 -0.000025 0.000001 -0.000010 df H 26.418579 8.339154 5.942983 -0.000032 0.000072 0.000000 df H 34.166860 21.960481 8.789432 0.000091 -0.000006 -0.000031 df H 31.495626 21.436024 6.749077 0.000025 0.000087 0.000083 df H 34.136791 19.293839 6.706326 0.000034 0.000048 0.000088 df H 21.301342 14.791057 3.574298 -0.000061 0.000042 0.000050 df H 18.613434 16.160552 1.998255 -0.000045 -0.000003 -0.000005 df H 19.577315 12.993215 1.265900 -0.000101 0.000003 -0.000023 df H 18.294009 3.743336 8.599223 -0.000005 0.000036 0.000052 df H 21.268664 2.149247 8.903123 -0.000129 0.000008 0.000150 df H 20.385500 3.541064 5.933263 0.000028 0.000014 0.000087 df H 24.213346 4.637700 17.902056 0.000085 0.000015 -0.000055 df H 21.804420 2.261599 17.701634 0.000073 0.000029 -0.000027 df H 22.261372 3.977803 20.597578 0.000126 0.000082 -0.000012 df H 20.016573 16.389152 24.509464 0.000089 -0.000122 0.000001 df H 20.120346 13.078764 25.234910 -0.000021 -0.000069 -0.000046 df H 17.923745 14.231558 22.917073 0.000025 -0.000099 -0.000025 df binding energy -20.8657061Ha -567.78499eV -13093.690kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5932020Ha Electrostatic = -1.5497287Ha Exchange-correlation = 7.3701623Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988600Ha ===================== Total DFT-D energy = -18979.0481162Ha Total Energy Binding E Time Iter Ef -18979.048116Ha -20.8657061Ha 23.1m 14 Df binding energy extrapolated to T=0K -20.8657061 Ha -567.78499 eV Evaluating last optimization step: Predicted energy change = -0.293E-04 Ha Actual energy change = -0.403E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.351084 9.746659 9.364710 2 S 6.779348 9.633788 11.201120 3 Au 8.958936 11.226210 4.652525 4 S 7.988601 12.328587 2.723875 5 Au 9.532544 12.886859 7.035386 6 Au 11.784932 14.457733 7.774723 7 Au 6.907602 13.638545 6.233949 8 Au 7.703539 8.142471 6.978713 9 Au 5.204888 9.348328 7.639081 10 Au 8.429054 5.499201 6.205447 11 Au 12.310702 11.890274 7.077310 12 Au 13.777574 10.631758 9.058083 13 Au 11.400696 13.563863 5.068794 14 Au 14.714697 10.889641 6.349773 15 Au 7.199196 11.061425 7.005777 16 S 3.609750 7.718796 8.414958 17 S 16.712912 9.843036 5.518722 18 Au 12.744335 8.962787 7.069884 19 Au 10.555963 11.485026 9.409789 20 S 11.182901 12.868280 11.292032 21 Au 11.625921 10.319697 4.683142 22 S 13.137394 10.686517 2.826653 23 Au 12.932075 6.206793 7.757941 24 S 10.886081 15.003773 3.189349 25 S 11.186109 16.623787 8.625001 26 Au 10.469869 7.063102 7.027902 27 S 15.091561 5.629768 8.640099 28 Au 12.422428 7.048478 5.057439 29 S 13.961752 6.818829 3.205377 30 S 15.061103 9.752198 10.903994 31 Au 8.598018 6.373012 8.944474 32 S 7.152220 5.702694 10.758031 33 S 6.564509 4.269566 5.303966 34 S 6.826703 15.889368 5.386223 35 Au 10.964865 8.710632 9.404953 36 S 11.797058 7.445717 11.291088 37 Au 9.507583 8.465824 4.631284 38 S 9.114922 7.003955 2.739977 39 Au 7.512162 12.997461 8.964161 40 Au 6.266678 9.432008 4.968610 41 S 5.353378 8.230845 3.080728 42 S 7.569954 14.558011 10.803599 43 Au 5.391510 6.689351 9.554153 44 Au 5.943767 6.261404 4.219596 45 Au 9.363779 15.593917 9.690742 46 Au 8.866088 15.452674 4.304760 47 Au 15.079450 7.701118 9.755384 48 Au 15.334557 8.318475 4.380860 49 Au 10.325125 5.291191 3.805104 50 S 11.587987 3.520165 4.711872 51 Au 11.042715 3.747783 6.994243 52 Au 11.180635 5.455117 10.197551 53 S 10.548659 3.385886 9.267783 54 Au 13.990497 12.598667 3.903007 55 S 14.906868 14.557707 4.838876 56 Au 14.925484 14.018551 7.130295 57 Au 13.241900 13.341509 10.260978 58 S 15.392760 13.828296 9.431818 59 Au 5.874869 12.161241 3.743474 60 S 3.684651 11.958287 4.590224 61 Au 4.085989 12.269821 6.892161 62 Au 5.383951 11.176634 10.098957 63 S 3.923062 12.785588 9.186287 64 Au 9.993744 9.993006 7.023408 65 C 3.538252 8.400607 3.315622 66 C 7.122824 3.188649 3.927349 67 C 2.591385 8.441198 9.764038 68 C 6.976002 3.890256 10.507646 69 C 2.225797 12.228571 9.621274 70 C 2.785366 13.481612 4.096465 71 C 7.944526 11.018434 1.434451 72 C 7.591596 10.638952 12.510616 73 C 6.109591 15.627446 10.483139 74 C 12.311519 17.080008 10.002389 75 C 11.944486 16.475290 3.490749 76 C 5.606827 15.997480 4.017192 77 C 12.042607 11.362924 1.513620 78 C 16.687517 14.565317 4.389941 79 C 15.770755 15.551195 9.947542 80 C 11.621436 11.646691 12.595508 81 C 16.732173 10.467769 10.630216 82 C 14.893788 4.391638 9.981377 83 C 14.712744 5.162178 3.468685 84 C 17.444433 10.862334 4.177041 85 C 10.282691 7.629281 1.463917 86 C 10.726001 1.970433 4.231022 87 C 11.812321 2.165303 9.804756 88 C 10.482927 7.661335 12.560530 89 H 3.043092 7.650336 2.686032 90 H 3.258232 9.412376 2.997209 91 H 3.259626 8.256749 4.365710 92 H 6.269388 3.010543 3.261837 93 H 7.450671 2.237724 4.366317 94 H 7.945263 3.652299 3.368454 95 H 3.181724 9.127186 10.383458 96 H 2.201723 7.618550 10.376751 97 H 1.756701 8.977152 9.294144 98 H 7.910843 3.421598 10.839177 99 H 6.800589 3.648028 9.453716 100 H 6.136297 3.543581 11.123165 101 H 2.145719 12.203367 10.715226 102 H 2.018972 11.238234 9.206422 103 H 1.521419 12.961920 9.208618 104 H 1.749856 13.378945 4.444650 105 H 2.811446 13.552426 3.002134 106 H 3.240789 14.370983 4.540108 107 H 7.617337 10.059703 1.851670 108 H 8.959714 10.931434 1.028797 109 H 7.255292 11.339195 0.643561 110 H 7.962849 11.589458 12.110939 111 H 8.421629 10.041044 12.906148 112 H 6.856904 10.826000 13.304222 113 H 6.208468 16.531557 11.096987 114 H 5.217092 15.062653 10.778724 115 H 6.037332 15.893505 9.422830 116 H 11.813265 17.840396 10.616915 117 H 13.217816 17.507968 9.555083 118 H 12.568835 16.206360 10.613861 119 H 11.938006 16.760074 4.548742 120 H 11.566039 17.300425 2.874032 121 H 12.966769 16.213762 3.190775 122 H 4.618615 16.147726 4.470234 123 H 5.609527 15.084623 3.409045 124 H 5.861777 16.866811 3.398093 125 H 11.415627 10.535744 1.160343 126 H 12.675351 11.724002 0.692759 127 H 11.417548 12.179400 1.892591 128 H 16.761654 14.609558 3.296222 129 H 17.195435 13.674548 4.767356 130 H 17.134166 15.465650 4.830978 131 H 15.064771 16.261142 9.509900 132 H 16.788858 15.779076 9.608141 133 H 15.723368 15.597347 11.042512 134 H 10.679015 11.282690 13.023164 135 H 12.203718 12.160992 13.370471 136 H 12.202472 10.813789 12.183635 137 H 16.700160 11.516088 10.951830 138 H 17.017111 10.419346 9.573516 139 H 17.446278 9.904058 11.243821 140 H 14.860283 3.402302 9.508307 141 H 13.977590 4.570431 10.558183 142 H 15.770744 4.450483 10.639091 143 H 14.961599 5.000621 4.523298 144 H 15.617704 5.101530 2.851146 145 H 13.980110 4.412890 3.144891 146 H 18.080324 11.620986 4.651167 147 H 16.666767 11.343455 3.571458 148 H 18.064412 10.209860 3.548835 149 H 11.272185 7.827091 1.891437 150 H 9.849805 8.551796 1.057431 151 H 10.359869 6.875713 0.669885 152 H 9.680773 1.980888 4.550513 153 H 11.254892 1.137333 4.711330 154 H 10.787542 1.873850 3.139747 155 H 12.813151 2.454165 9.473360 156 H 11.538402 1.196786 9.367301 157 H 11.780211 2.104963 10.899769 158 H 10.592314 8.672766 12.969850 159 H 10.647229 6.920984 13.353739 160 H 9.484837 7.531016 12.127193 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.349E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.162490 Norm of Displacement of Cartesian Coordinates: 0.160768 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 54 -18979.0481162 -0.0000403 0.000384 0.030821 Step 54 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.403017E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.384135E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.308206E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648913Ha -20.4665033Ha 1.52E-02 23.1m 1 Ef -18978.641853Ha -20.4594432Ha 1.18E-02 23.1m 2 Ef -18978.650003Ha -20.4675928Ha 2.45E-03 23.1m 3 Ef -18978.649361Ha -20.4669506Ha 1.17E-03 23.2m 4 Ef -18978.649274Ha -20.4668637Ha 8.23E-04 23.2m 5 Ef -18978.649238Ha -20.4668276Ha 5.55E-04 23.2m 6 Ef -18978.649240Ha -20.4668299Ha 9.04E-05 23.2m 7 Ef -18978.649260Ha -20.4668504Ha 3.88E-05 23.2m 8 Ef -18978.649265Ha -20.4668546Ha 1.79E-05 23.3m 9 Ef -18978.649266Ha -20.4668560Ha 1.09E-05 23.3m 10 Ef -18978.649267Ha -20.4668571Ha 5.98E-06 23.3m 11 Ef -18978.649268Ha -20.4668583Ha 2.13E-06 23.3m 12 Ef -18978.649269Ha -20.4668588Ha 9.24E-07 23.3m 13 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: -0.11456Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.784356 18.419171 17.694285 0.000596 0.001382 0.000211 df S 12.817955 18.209269 21.168026 -0.000247 -0.000671 0.000070 df Au 16.931030 21.214089 8.792599 -0.001094 -0.001432 -0.000025 df S 15.093883 23.297038 5.148112 0.000560 0.000866 -0.000071 df Au 18.015647 24.353407 13.295167 0.000184 0.000093 0.000150 df Au 22.270951 27.320397 14.693252 -0.001133 -0.002349 0.001129 df Au 13.050727 25.771259 11.781331 0.002105 -0.002685 -0.000878 df Au 14.557122 15.387624 13.185657 -0.000191 -0.000095 -0.000029 df Au 9.836755 17.666899 14.437361 0.002637 0.001016 0.001468 df Au 15.929799 10.391461 11.726878 0.001899 0.004037 -0.001301 df Au 23.267239 22.469170 13.370345 0.000711 -0.000097 -0.000397 df Au 26.033109 20.091963 17.115133 0.003235 0.000255 0.001299 df Au 21.547245 25.633934 9.578720 0.000918 0.002567 -0.000862 df Au 27.808653 20.577891 11.999453 -0.003867 -0.000442 -0.001554 df Au 13.607458 20.901113 13.237754 -0.000371 -0.000066 -0.000357 df S 6.817695 14.592098 15.901121 -0.000230 0.000309 -0.000124 df S 31.582681 18.598733 10.432183 0.000050 0.000202 0.000117 df Au 24.085475 16.936889 13.358161 0.000075 0.000113 0.000224 df Au 19.952985 21.704002 17.777119 0.001092 -0.000928 0.000303 df S 21.142565 24.314764 21.337131 -0.000282 0.000185 -0.000085 df Au 21.971218 19.502106 8.848197 -0.000571 0.001632 -0.000449 df S 24.828063 20.199424 5.341807 0.000736 -0.000868 0.000053 df Au 24.435286 11.730830 14.661109 -0.001894 0.002211 0.001014 df S 20.565992 28.358035 6.032483 0.000085 0.000600 -0.000212 df S 21.140400 31.413741 16.296919 -0.000140 0.000039 0.000124 df Au 19.785837 13.348962 13.277189 -0.000086 -0.000534 -0.000232 df S 28.516152 10.635719 16.323632 -0.000147 -0.000186 0.000071 df Au 23.477002 13.318240 9.556771 0.001916 -0.002043 -0.001175 df S 26.385482 12.884648 6.055528 0.000422 -0.000182 -0.000101 df S 28.451207 18.423050 20.605117 0.000386 -0.000192 -0.000045 df Au 16.250196 12.045402 16.901951 -0.001667 -0.003291 0.001202 df S 13.514193 10.785730 20.326737 -0.000256 -0.000184 0.000091 df S 12.405602 8.061035 10.030239 0.000230 -0.000394 -0.000021 df S 12.894258 30.023747 10.182790 -0.000337 -0.000085 -0.000157 df Au 20.724352 16.460988 17.771646 -0.001604 -0.000427 0.000404 df S 22.294710 14.071838 21.339924 0.001034 0.000196 0.000031 df Au 17.968246 15.997135 8.752162 0.001882 -0.000422 -0.000526 df S 17.229802 13.232278 5.180554 -0.000937 -0.000084 0.000389 df Au 14.193900 24.559009 16.936877 -0.001879 0.002610 0.001034 df Au 11.841119 17.824186 9.387821 -0.002760 -0.001024 -0.000989 df S 10.119226 15.545430 5.825305 -0.000456 -0.000080 -0.000305 df S 14.303670 27.508866 20.412058 -0.000259 0.000062 0.000044 df Au 10.185048 12.650707 18.057440 0.000244 -0.000053 0.000193 df Au 11.232497 11.825607 7.980697 0.000148 0.000153 0.000011 df Au 17.696792 29.466425 18.313522 0.000192 -0.000034 -0.000099 df Au 16.749275 29.202408 8.139685 0.000287 -0.000176 -0.000096 df Au 28.490289 14.549916 18.429097 -0.000087 0.000303 0.000013 df Au 28.978522 15.715603 8.283961 -0.000421 -0.000018 -0.000059 df Au 19.517816 9.995950 7.193572 0.000114 -0.000084 0.000247 df S 21.904900 6.653425 8.911032 -0.000332 0.000132 -0.000111 df Au 20.868059 7.077301 13.220166 0.000140 0.000165 0.000148 df Au 21.128302 10.311651 19.272293 -0.000497 0.000124 -0.000114 df S 19.926486 6.404535 17.514577 0.000421 -0.000248 -0.000134 df Au 26.438679 23.812126 7.375952 -0.000918 0.000618 -0.000035 df S 28.163848 27.516432 9.142403 0.000693 -0.000197 -0.000182 df Au 28.208193 26.493834 13.471790 -0.000173 -0.000171 0.000197 df Au 25.034465 25.210324 19.390614 0.000129 0.000006 -0.000068 df S 29.095865 26.124349 17.817599 -0.000142 -0.000058 -0.000038 df Au 11.100481 22.976513 7.073716 -0.000068 -0.000370 -0.000002 df S 6.962779 22.582721 8.671889 -0.000130 0.000512 0.000061 df Au 7.722818 23.176452 13.020484 0.000212 -0.000116 -0.000009 df Au 10.176317 21.122186 19.089169 0.000065 -0.000131 0.000069 df S 7.419571 24.161048 17.353692 -0.000251 0.000107 -0.000048 df Au 18.887378 18.884732 13.270457 0.000017 0.000222 0.000301 df C 6.689567 15.866515 6.266622 0.000223 -0.000109 0.000096 df C 13.462402 6.020412 7.428276 -0.000313 0.000080 0.000121 df C 4.891429 15.961842 18.446078 -0.000080 -0.000230 -0.000145 df C 13.176176 7.361494 19.852630 -0.000031 -0.000075 -0.000131 df C 4.210428 23.121630 18.185371 0.000005 -0.000008 0.000191 df C 5.255966 25.456677 7.735476 -0.000655 -0.000631 -0.000343 df C 15.012056 20.818441 2.714672 0.000354 0.000093 0.000018 df C 14.354815 20.111273 23.637602 0.000173 -0.000240 -0.000172 df C 11.547522 29.532254 19.798778 0.000234 0.000309 0.000114 df C 23.271623 32.274889 18.897298 -0.000089 0.000084 0.000037 df C 22.564291 31.138652 6.602557 -0.000073 -0.000268 -0.000189 df C 10.588802 30.228133 7.597304 0.000219 0.000156 0.000170 df C 22.760207 21.479582 2.863583 0.000106 -0.000499 0.000324 df C 31.526438 27.535088 8.286603 0.000001 0.000160 0.000134 df C 29.818846 29.376641 18.800633 -0.000002 0.000089 0.000287 df C 21.973589 22.007279 23.797186 -0.000401 0.000078 -0.000319 df C 31.609152 19.778630 20.102636 0.000117 0.000059 -0.000013 df C 28.139695 8.296421 18.859692 -0.000113 -0.000249 -0.000078 df C 27.800516 9.752894 6.551936 -0.000049 -0.000068 0.000071 df C 32.960857 20.524485 7.894546 -0.000363 -0.000156 0.000067 df C 19.432640 14.421790 2.768069 0.000174 0.000265 -0.000263 df C 20.286505 3.721741 7.991689 0.000031 -0.000148 -0.000440 df C 22.302628 4.090772 18.539400 -0.000335 -0.000147 0.000057 df C 19.807534 14.481359 23.732245 0.000215 0.000230 -0.000189 df H 5.754116 14.445206 5.080761 -0.000051 -0.000032 0.000029 df H 6.159063 17.775753 5.657528 -0.000031 0.000021 -0.000060 df H 6.161824 15.601806 8.251644 -0.000042 0.000081 0.000013 df H 11.847483 5.677028 6.175124 0.000092 0.000205 -0.000052 df H 14.089897 4.225946 8.256996 -0.000014 -0.000032 -0.000051 df H 15.009517 6.901762 6.366477 0.000082 -0.000072 0.000038 df H 6.006231 17.259975 19.615588 -0.000036 0.000086 -0.000048 df H 4.156364 14.409452 19.607803 0.000163 0.000023 0.000085 df H 3.313710 16.971663 17.555678 -0.000015 0.000031 0.000011 df H 14.940980 6.473152 20.480338 0.000027 -0.000011 -0.000025 df H 12.843627 6.904340 17.861092 -0.000050 0.000014 0.000017 df H 11.588338 6.708282 21.015718 0.000016 0.000013 0.000034 df H 4.062723 23.090595 20.253175 0.000064 -0.000108 -0.000066 df H 3.813818 21.245475 17.416137 -0.000059 -0.000074 -0.000081 df H 2.881694 24.504870 17.397178 -0.000055 -0.000026 -0.000025 df H 3.295408 25.251721 8.378989 0.000052 0.000066 0.000197 df H 5.324175 25.600144 5.668763 0.000559 0.000275 0.000153 df H 6.103658 27.138014 8.586171 0.000036 0.000077 0.000022 df H 14.387948 19.008486 3.502764 -0.000088 0.000011 0.000017 df H 16.931477 20.650245 1.951707 -0.000068 0.000160 -0.000098 df H 13.712600 21.423997 1.216914 -0.000228 -0.000095 0.000093 df H 15.056721 21.906592 22.880261 -0.000091 0.000050 0.000039 df H 15.924414 18.982922 24.385500 -0.000155 -0.000046 0.000062 df H 12.968546 20.467312 25.138655 -0.000062 0.000056 -0.000025 df H 11.727146 31.235870 20.967407 0.000021 -0.000099 0.000033 df H 9.857448 28.463180 20.342642 -0.000076 -0.000000 -0.000097 df H 11.423977 30.043604 17.796414 -0.000099 -0.000148 -0.000039 df H 22.333958 33.715590 20.057166 0.000029 0.000028 -0.000049 df H 24.985511 33.077598 18.049101 0.000109 -0.000139 -0.000027 df H 23.753744 30.624341 20.055021 0.000006 0.000021 -0.000005 df H 22.552123 31.677377 8.601798 0.000031 0.000046 0.000039 df H 21.847922 32.698736 5.438621 -0.000072 0.000049 0.000084 df H 24.496190 30.646377 6.034596 0.000005 0.000002 0.000058 df H 8.721238 30.511832 8.453118 -0.000042 -0.000039 -0.000014 df H 10.595579 28.505175 6.444911 -0.000052 -0.000045 -0.000002 df H 11.069650 31.872342 6.428461 -0.000003 -0.000034 0.000024 df H 21.582120 19.915063 2.186707 0.000081 0.000049 -0.000039 df H 23.954858 22.172968 1.316121 0.000006 0.000124 -0.000028 df H 21.571640 23.015937 3.581949 0.000125 0.000128 -0.000034 df H 31.660468 27.632512 6.219959 -0.000020 -0.000135 0.000097 df H 32.486640 25.843769 8.981302 -0.000001 -0.000048 -0.000038 df H 32.376022 29.228063 9.130827 -0.000019 -0.000057 -0.000049 df H 28.486487 30.723587 17.978921 0.000052 0.000102 -0.000142 df H 31.742756 29.805482 18.157736 -0.000054 0.000054 0.000052 df H 29.731226 29.458704 20.870024 -0.000128 0.000054 -0.000044 df H 20.194445 21.314025 24.604873 0.000019 0.000127 0.000051 df H 23.070051 22.980419 25.264293 0.000080 0.000004 0.000034 df H 23.078962 20.436738 23.022046 0.000195 0.000090 0.000058 df H 31.544971 21.758339 20.713784 0.000025 0.000004 0.000024 df H 32.156088 19.689838 18.107919 -0.000015 -0.000043 0.000011 df H 32.955327 18.712354 21.265208 -0.000059 -0.000003 0.000000 df H 28.072565 6.427178 17.965154 0.000123 0.000109 0.000008 df H 26.409787 8.637696 19.950703 -0.000006 0.000041 0.000000 df H 29.798495 8.404772 20.100615 0.000001 0.000024 0.000051 df H 28.270235 9.445742 8.544756 0.000021 -0.000026 -0.000019 df H 29.511165 9.636033 5.385790 0.000007 -0.000015 0.000004 df H 26.414752 8.338145 5.940003 -0.000036 0.000039 0.000028 df H 34.166539 21.956334 8.788145 0.000142 -0.000040 -0.000025 df H 31.489314 21.434627 6.753578 0.000037 0.000026 0.000061 df H 34.128050 19.291356 6.702989 0.000030 0.000041 0.000026 df H 21.303714 14.792646 3.574459 -0.000057 -0.000034 0.000042 df H 18.611842 16.166938 2.008105 -0.000065 -0.000063 0.000054 df H 19.577099 13.001787 1.263598 -0.000039 -0.000012 0.000018 df H 18.310186 3.734146 8.592480 -0.000010 -0.000008 0.000106 df H 21.288420 2.148753 8.898852 -0.000170 0.000027 0.000221 df H 20.407287 3.545387 5.929424 0.000021 0.000062 0.000124 df H 24.197028 4.623617 17.910681 0.000145 0.000002 -0.000040 df H 21.775752 2.259632 17.720998 0.000109 0.000066 -0.000076 df H 22.243855 3.988138 20.609172 0.000216 0.000186 -0.000026 df H 20.010602 16.394223 24.503202 0.000061 -0.000091 0.000023 df H 20.114886 13.085580 25.235131 -0.000058 -0.000079 -0.000013 df H 17.922565 14.232719 22.911316 0.000001 -0.000096 0.000013 df binding energy -20.8657546Ha -567.78631eV -13093.720kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6031511Ha Electrostatic = -1.5413538Ha Exchange-correlation = 7.3717238Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988958Ha ===================== Total DFT-D energy = -18979.0481646Ha Total Energy Binding E Time Iter Ef -18979.048165Ha -20.8657546Ha 23.5m 14 Df binding energy extrapolated to T=0K -20.8657546 Ha -567.78631 eV Evaluating last optimization step: Predicted energy change = -0.349E-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 8.352721 9.747005 9.363412 2 S 6.782970 9.635930 11.201637 3 Au 8.959515 11.226012 4.652843 4 S 7.987339 12.328262 2.724264 5 Au 9.533470 12.887268 7.035500 6 Au 11.785280 14.457331 7.775334 7 Au 6.906147 13.637563 6.234412 8 Au 7.703297 8.142780 6.977549 9 Au 5.205387 9.348920 7.639922 10 Au 8.429687 5.498925 6.205597 11 Au 12.312493 11.890173 7.075282 12 Au 13.776128 10.632209 9.056938 13 Au 11.402311 13.564894 5.068840 14 Au 14.715706 10.889351 6.349837 15 Au 7.200757 11.060393 7.005118 16 S 3.607769 7.721806 8.414511 17 S 16.712835 9.842026 5.520473 18 Au 12.745485 8.962616 7.068834 19 Au 10.558665 11.485263 9.407246 20 S 11.188163 12.866819 11.291123 21 Au 11.626668 10.320070 4.682264 22 S 13.138445 10.689075 2.826763 23 Au 12.930596 6.207688 7.758325 24 S 10.883055 15.006426 3.192252 25 S 11.187018 16.623436 8.623958 26 Au 10.470214 7.063967 7.025986 27 S 15.090098 5.628180 8.638094 28 Au 12.423494 7.047709 5.057225 29 S 13.962596 6.818262 3.204447 30 S 15.055730 9.749058 10.903758 31 Au 8.599234 6.374152 8.944127 32 S 7.151403 5.707562 10.756446 33 S 6.564762 4.265716 5.307774 34 S 6.823348 15.887882 5.388500 35 Au 10.966855 8.710780 9.404350 36 S 11.797853 7.446496 11.292602 37 Au 9.508386 8.465319 4.631445 38 S 9.117619 7.002220 2.741431 39 Au 7.511089 12.996068 8.962609 40 Au 6.266051 9.432153 4.967821 41 S 5.354864 8.226288 3.082619 42 S 7.569176 14.557065 10.801596 43 Au 5.389695 6.694466 9.555586 44 Au 5.943982 6.257842 4.223203 45 Au 9.364739 15.592961 9.691098 46 Au 8.863335 15.453249 4.307336 47 Au 15.076411 7.699484 9.752258 48 Au 15.334773 8.316339 4.383683 49 Au 10.328383 5.289629 3.806674 50 S 11.591574 3.520841 4.715515 51 Au 11.042901 3.745147 6.995810 52 Au 11.180616 5.456691 10.198458 53 S 10.544642 3.389134 9.268315 54 Au 13.990747 12.600834 3.903186 55 S 14.903667 14.561069 4.837951 56 Au 14.927133 14.019933 7.128964 57 Au 13.247668 13.340729 10.261071 58 S 15.396869 13.824410 9.428667 59 Au 5.874122 12.158647 3.743249 60 S 3.684544 11.950262 4.588966 61 Au 4.086739 12.264450 6.890143 62 Au 5.385075 11.177380 10.101553 63 S 3.926268 12.785476 9.183178 64 Au 9.994770 9.993370 7.022423 65 C 3.539966 8.396198 3.316154 66 C 7.123996 3.185865 3.930874 67 C 2.588433 8.446643 9.761244 68 C 6.972532 3.895535 10.505560 69 C 2.228063 12.235439 9.623284 70 C 2.781338 13.471093 4.093437 71 C 7.944038 11.016645 1.436543 72 C 7.596241 10.642427 12.508480 73 C 6.110685 15.627796 10.477062 74 C 12.314813 17.079136 10.000019 75 C 11.940508 16.477865 3.493923 76 C 5.603353 15.996039 4.020320 77 C 12.044183 11.366505 1.515343 78 C 16.683073 14.570941 4.385082 79 C 15.779454 15.545449 9.948867 80 C 11.627922 11.645751 12.592929 81 C 16.726843 10.466400 10.637857 82 C 14.890885 4.390277 9.980119 83 C 14.711400 5.161009 3.467135 84 C 17.442134 10.861090 4.177614 85 C 10.283310 7.631683 1.464799 86 C 10.735156 1.969460 4.229020 87 C 11.802043 2.164744 9.810628 88 C 10.481695 7.663205 12.558563 89 H 3.044947 7.644074 2.688623 90 H 3.259236 9.406523 2.993835 91 H 3.260697 8.256120 4.366582 92 H 6.269418 3.004154 3.267735 93 H 7.456052 2.236275 4.369414 94 H 7.942694 3.652255 3.368994 95 H 3.178360 9.133586 10.380122 96 H 2.199453 7.625153 10.376002 97 H 1.753540 8.981017 9.290065 98 H 7.906426 3.425444 10.837728 99 H 6.796555 3.653619 9.451683 100 H 6.132284 3.549870 11.121039 101 H 2.149900 12.219017 10.717519 102 H 2.018185 11.242621 9.216223 103 H 1.524927 12.967419 9.206190 104 H 1.743855 13.362635 4.433970 105 H 2.817432 13.547013 2.999780 106 H 3.229917 14.360818 4.543606 107 H 7.613774 10.058857 1.853583 108 H 8.959752 10.927639 1.032799 109 H 7.256395 11.337091 0.643963 110 H 7.967674 11.592469 12.107712 111 H 8.426837 10.045330 12.904251 112 H 6.862659 10.830835 13.302803 113 H 6.205738 16.529311 11.095474 114 H 5.216337 15.062066 10.764862 115 H 6.045308 15.898391 9.417457 116 H 11.818622 17.841522 10.613795 117 H 13.221763 17.503911 9.551173 118 H 12.569940 16.205703 10.612660 119 H 11.934070 16.762946 4.551875 120 H 11.561422 17.303426 2.877994 121 H 12.962826 16.217365 3.193371 122 H 4.615080 16.146166 4.473197 123 H 5.606939 15.084289 3.410500 124 H 5.857807 16.866117 3.401795 125 H 11.420766 10.538597 1.157156 126 H 12.676365 11.733430 0.696461 127 H 11.415220 12.179509 1.895486 128 H 16.753998 14.622496 3.291460 129 H 17.191189 13.675933 4.752700 130 H 17.132653 15.466825 4.831826 131 H 15.074400 16.258222 9.514035 132 H 16.797543 15.772382 9.608660 133 H 15.733087 15.588875 11.043941 134 H 10.686440 11.278896 13.020338 135 H 12.208145 12.160714 13.369288 136 H 12.212861 10.814656 12.182742 137 H 16.692880 11.514017 10.961263 138 H 17.016269 10.419413 9.582298 139 H 17.439208 9.902152 11.253063 140 H 14.855362 3.401116 9.506750 141 H 13.975457 4.570872 10.557458 142 H 15.768685 4.447614 10.636787 143 H 14.959964 4.998472 4.521690 144 H 15.616636 5.099169 2.850037 145 H 13.978085 4.412357 3.143314 146 H 18.080154 11.618791 4.650486 147 H 16.663427 11.342716 3.573839 148 H 18.059786 10.208546 3.547069 149 H 11.273440 7.827931 1.891522 150 H 9.848962 8.555175 1.062643 151 H 10.359755 6.880250 0.668667 152 H 9.689333 1.976025 4.546945 153 H 11.265347 1.137071 4.709070 154 H 10.799071 1.876138 3.137716 155 H 12.804516 2.446713 9.477924 156 H 11.523232 1.195746 9.377548 157 H 11.770941 2.110432 10.905904 158 H 10.589155 8.675449 12.966536 159 H 10.644339 6.924591 13.353856 160 H 9.484213 7.531631 12.124146 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.369E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.217593 Norm of Displacement of Cartesian Coordinates: 0.141328 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 55 -18979.0481646 -0.0000484 0.000403 0.021882 Step 55 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.484100E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.403293E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.218816E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648920Ha -20.4665100Ha 1.52E-02 23.5m 1 Ef -18978.641779Ha -20.4593693Ha 1.18E-02 23.5m 2 Ef -18978.649921Ha -20.4675114Ha 2.44E-03 23.6m 3 Ef -18978.649290Ha -20.4668799Ha 1.18E-03 23.6m 4 Ef -18978.649201Ha -20.4667912Ha 8.22E-04 23.6m 5 Ef -18978.649166Ha -20.4667556Ha 5.58E-04 23.6m 6 Ef -18978.649168Ha -20.4667576Ha 9.07E-05 23.6m 7 Ef -18978.649188Ha -20.4667780Ha 3.90E-05 23.7m 8 Ef -18978.649192Ha -20.4667823Ha 1.83E-05 23.7m 9 Ef -18978.649194Ha -20.4667837Ha 1.10E-05 23.7m 10 Ef -18978.649195Ha -20.4667846Ha 6.59E-06 23.7m 11 Ef -18978.649196Ha -20.4667858Ha 2.27E-06 23.7m 12 Ef -18978.649196Ha -20.4667863Ha 9.72E-07 23.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16582Ha -4.512eV Energy of Lowest Unoccupied Molecular Orbital: -0.11454Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.786140 18.418348 17.694491 0.000515 0.001377 0.000212 df S 12.822695 18.214729 21.170247 -0.000167 -0.000549 0.000050 df Au 16.932110 21.214422 8.794493 -0.001053 -0.001495 0.000058 df S 15.093286 23.295683 5.148529 0.000412 0.000920 -0.000092 df Au 18.017065 24.353562 13.296715 0.000255 0.000019 0.000239 df Au 22.271422 27.319793 14.695026 -0.001173 -0.002257 0.001219 df Au 13.049102 25.769475 11.780659 0.002049 -0.002536 -0.000922 df Au 14.557038 15.388675 13.185649 -0.000210 -0.000039 -0.000091 df Au 9.837973 17.668153 14.438324 0.002620 0.001016 0.001552 df Au 15.930866 10.393426 11.729176 0.001980 0.004114 -0.001294 df Au 23.268926 22.468729 13.370659 0.000836 -0.000266 -0.000337 df Au 26.029464 20.093762 17.116807 0.003178 0.000293 0.001293 df Au 21.549326 25.632599 9.578731 0.000940 0.002607 -0.001031 df Au 27.808728 20.577791 12.000413 -0.003905 -0.000460 -0.001577 df Au 13.610289 20.899920 13.239193 -0.000262 -0.000076 -0.000212 df S 6.817934 14.595900 15.904454 -0.000165 0.000295 -0.000087 df S 31.578745 18.596570 10.429448 -0.000072 0.000204 0.000099 df Au 24.086172 16.938090 13.359254 0.000067 0.000132 0.000246 df Au 19.953203 21.706532 17.775610 0.001017 -0.000981 0.000116 df S 21.148816 24.315145 21.338265 -0.000213 0.000119 0.000136 df Au 21.971596 19.501419 8.849194 -0.000558 0.001632 -0.000445 df S 24.827092 20.202824 5.343106 0.000663 -0.000747 0.000014 df Au 24.433465 11.733944 14.663733 -0.001974 0.002320 0.001040 df S 20.561505 28.355393 6.035430 0.000019 0.000628 -0.000057 df S 21.143988 31.412171 16.299898 -0.000062 0.000011 -0.000042 df Au 19.787094 13.351913 13.277547 0.000089 -0.000499 -0.000312 df S 28.513536 10.632614 16.323876 -0.000117 -0.000003 0.000008 df Au 23.478472 13.320876 9.557659 0.001929 -0.001981 -0.001129 df S 26.378646 12.887767 6.049261 0.000420 -0.000331 -0.000179 df S 28.439780 18.417736 20.607488 0.000484 -0.000146 -0.000131 df Au 16.252076 12.047963 16.904428 -0.001788 -0.003384 0.001400 df S 13.516183 10.795418 20.328765 -0.000258 -0.000126 -0.000074 df S 12.406242 8.058264 10.034038 0.000046 -0.000463 -0.000050 df S 12.889508 30.019717 10.180470 -0.000304 -0.000195 -0.000260 df Au 20.728573 16.463845 17.773425 -0.001572 -0.000368 0.000374 df S 22.295394 14.074414 21.345350 0.001009 0.000153 0.000158 df Au 17.967399 15.996895 8.754698 0.001852 -0.000416 -0.000475 df S 17.234141 13.229635 5.184713 -0.000983 -0.000057 0.000508 df Au 14.192031 24.558286 16.935163 -0.001944 0.002589 0.000976 df Au 11.843165 17.824616 9.385989 -0.002821 -0.001083 -0.001209 df S 10.128947 15.541926 5.825137 -0.000423 -0.000143 -0.000131 df S 14.301486 27.507706 20.410007 -0.000258 0.000016 0.000054 df Au 10.185824 12.658048 18.061939 0.000306 -0.000073 0.000235 df Au 11.236264 11.823645 7.984041 0.000148 0.000261 -0.000005 df Au 17.697842 29.464605 18.315873 0.000070 -0.000094 -0.000046 df Au 16.745869 29.199592 8.141277 0.000318 -0.000185 -0.000100 df Au 28.483821 14.546223 18.427603 -0.000175 0.000125 -0.000110 df Au 28.973031 15.713349 8.284822 -0.000355 0.000037 0.000117 df Au 19.522193 9.991650 7.196388 0.000169 -0.000267 0.000201 df S 21.909313 6.652506 8.918249 -0.000351 0.000355 0.000133 df Au 20.869869 7.070934 13.224363 0.000176 -0.000046 0.000070 df Au 21.132176 10.315093 19.275559 -0.000397 0.000093 -0.000075 df S 19.923014 6.410880 17.517920 0.000369 -0.000085 -0.000268 df Au 26.441202 23.812639 7.376721 -0.000794 0.000554 -0.000020 df S 28.162059 27.518805 9.139903 0.000504 -0.000290 -0.000276 df Au 28.211733 26.497240 13.469420 -0.000081 -0.000086 0.000321 df Au 25.039305 25.215019 19.389951 0.000249 0.000182 -0.000071 df S 29.099384 26.120895 17.813083 -0.000307 -0.000279 -0.000184 df Au 11.101264 22.977592 7.074380 -0.000001 -0.000258 0.000040 df S 6.963233 22.573356 8.666779 0.000018 0.000261 0.000084 df Au 7.723081 23.168865 13.014988 0.000204 -0.000076 -0.000114 df Au 10.175222 21.120313 19.090310 0.000017 -0.000271 0.000136 df S 7.422651 24.158863 17.347250 -0.000122 0.000169 -0.000077 df Au 18.888099 18.885613 13.271056 -0.000016 0.000260 0.000259 df C 6.698640 15.865428 6.255127 0.000302 -0.000100 0.000148 df C 13.467513 6.018504 7.432950 -0.000008 0.000090 0.000174 df C 4.891293 15.970137 18.446505 -0.000127 -0.000030 -0.000308 df C 13.176462 7.371149 19.859060 0.000082 0.000013 -0.000246 df C 4.211985 23.126118 18.182646 -0.000067 -0.000056 0.000160 df C 5.252197 25.447575 7.734215 -0.000704 -0.000491 -0.000345 df C 15.009633 20.812070 2.720437 0.000404 0.000077 0.000160 df C 14.362583 20.124055 23.631068 -0.000149 -0.000344 -0.000304 df C 11.546370 29.530255 19.789421 0.000133 0.000099 0.000007 df C 23.277052 32.270706 18.900542 0.000144 0.000077 0.000030 df C 22.559582 31.136361 6.601005 -0.000051 -0.000450 -0.000118 df C 10.586973 30.221752 7.592941 0.000134 -0.000170 0.000426 df C 22.758131 21.487416 2.869846 0.000306 -0.000443 0.000643 df C 31.524489 27.536747 8.283341 -0.000118 0.000323 0.000175 df C 29.828633 29.371791 18.798550 0.000053 0.000061 0.000298 df C 21.985634 22.006686 23.793242 -0.000503 0.000242 -0.000712 df C 31.596854 19.777410 20.117869 -0.000124 0.000209 0.000039 df C 28.133588 8.294468 18.861722 -0.000186 -0.000197 0.000158 df C 27.791543 9.754691 6.535701 -0.000133 0.000147 -0.000001 df C 32.953533 20.519942 7.887794 -0.000376 -0.000009 0.000192 df C 19.436028 14.423032 2.772530 0.000076 0.000442 -0.000373 df C 20.294760 3.718952 7.995815 0.000065 -0.000164 -0.000468 df C 22.291080 4.091500 18.549089 -0.000436 -0.000141 0.000083 df C 19.802417 14.482811 23.730357 0.000370 0.000043 -0.000419 df H 5.766052 14.443353 5.067926 -0.000054 0.000020 -0.000016 df H 6.170066 17.773455 5.640937 -0.000075 -0.000022 -0.000092 df H 6.164808 15.604183 8.238960 -0.000018 0.000098 0.000013 df H 11.851659 5.668158 6.182501 0.000057 0.000141 -0.000066 df H 14.099903 4.226433 8.262747 -0.000121 -0.000030 -0.000061 df H 15.009275 6.904182 6.367447 -0.000034 -0.000018 -0.000011 df H 6.005706 17.270212 19.614387 -0.000001 0.000018 0.000033 df H 4.157884 14.419737 19.612183 0.000174 0.000026 0.000144 df H 3.312154 16.975690 17.554206 -0.000003 -0.000058 0.000011 df H 14.939561 6.482716 20.491200 -0.000017 0.000002 0.000044 df H 12.845332 6.910908 17.868017 -0.000094 0.000015 0.000031 df H 11.587009 6.720073 21.021420 -0.000005 -0.000027 0.000047 df H 4.063371 23.109977 20.250675 0.000068 -0.000107 -0.000041 df H 3.815264 21.245057 17.426324 -0.000053 -0.000039 -0.000071 df H 2.884144 24.504315 17.384611 -0.000050 -0.000061 -0.000008 df H 3.289367 25.233491 8.368045 0.000069 0.000042 0.000189 df H 5.328981 25.601361 5.668421 0.000535 0.000301 0.000124 df H 6.091521 27.127166 8.596539 0.000020 0.000058 0.000031 df H 14.381316 19.004369 3.510263 -0.000125 0.000013 -0.000042 df H 16.929490 20.638901 1.959921 -0.000089 0.000147 -0.000086 df H 13.712986 21.416315 1.219543 -0.000249 -0.000124 0.000066 df H 15.059296 21.919416 22.868751 0.000019 0.000064 0.000041 df H 15.938802 19.001854 24.375045 -0.000024 0.000010 0.000073 df H 12.981757 20.479650 25.137224 -0.000028 0.000053 -0.000016 df H 11.718765 31.231596 20.962957 -0.000001 -0.000026 0.000029 df H 9.855086 28.458767 20.323777 -0.000009 0.000033 -0.000033 df H 11.433032 30.047600 17.788047 -0.000031 -0.000085 -0.000020 df H 22.339031 33.709320 20.062911 0.000008 0.000023 -0.000013 df H 24.989589 33.075601 18.052160 0.000040 -0.000114 -0.000027 df H 23.759045 30.618694 20.056237 -0.000059 0.000018 0.000027 df H 22.549016 31.678000 8.599418 -0.000010 0.000097 0.000012 df H 21.841947 32.695648 5.436498 -0.000059 0.000094 0.000082 df H 24.490741 30.644514 6.030493 -0.000028 0.000021 0.000005 df H 8.719187 30.513360 8.445367 0.000015 0.000139 -0.000033 df H 10.593208 28.497555 6.442499 0.000054 0.000029 -0.000087 df H 11.072566 31.862598 6.420673 -0.000003 0.000014 -0.000048 df H 21.580290 19.923596 2.189966 0.000029 0.000016 -0.000073 df H 23.950883 22.184090 1.322162 0.000004 0.000123 -0.000079 df H 21.567668 23.021527 3.590057 0.000055 0.000132 -0.000091 df H 31.658371 27.649516 6.217293 0.000006 -0.000209 0.000075 df H 32.480469 25.835908 8.961573 0.000055 -0.000096 -0.000104 df H 32.380581 29.219210 9.141688 0.000030 -0.000113 0.000020 df H 28.494682 30.720617 17.982195 0.000005 0.000124 -0.000111 df H 31.751165 29.800291 18.151054 -0.000021 0.000087 0.000028 df H 29.745586 29.451984 20.868210 -0.000161 0.000103 -0.000039 df H 20.209293 21.311847 24.606310 0.000008 0.000108 0.000144 df H 23.085216 22.978365 25.259330 0.000123 -0.000026 0.000092 df H 23.090868 20.436462 23.016961 0.000261 0.000065 0.000137 df H 31.528652 21.755470 20.733190 0.000015 -0.000062 0.000041 df H 32.150882 19.692708 18.124849 0.000034 -0.000116 0.000004 df H 32.941600 18.710354 21.281701 0.000008 -0.000022 -0.000018 df H 28.060658 6.425155 17.967163 0.000123 0.000043 -0.000016 df H 26.405712 8.639919 19.954374 0.000013 0.000012 -0.000036 df H 29.794628 8.398835 20.099752 0.000005 0.000007 -0.000007 df H 28.266136 9.443083 8.526732 0.000031 -0.000037 -0.000022 df H 29.499529 9.638205 5.365495 0.000011 -0.000033 0.000022 df H 26.403796 8.341078 5.925171 -0.000037 -0.000030 0.000050 df H 34.168830 21.945726 8.777898 0.000153 -0.000110 -0.000001 df H 31.480216 21.436092 6.753794 0.000038 0.000006 0.000008 df H 34.109589 19.283721 6.688298 0.000022 -0.000019 -0.000094 df H 21.307350 14.792796 3.579002 -0.000022 -0.000100 0.000018 df H 18.614292 16.168675 2.015364 -0.000054 -0.000092 0.000097 df H 19.582401 13.004356 1.266896 0.000059 -0.000045 0.000033 df H 18.319549 3.726497 8.600769 -0.000032 -0.000032 0.000141 df H 21.301555 2.146414 8.898257 -0.000167 0.000023 0.000217 df H 20.411121 3.546543 5.932944 -0.000035 0.000054 0.000105 df H 24.186619 4.612237 17.913634 0.000187 -0.000020 -0.000043 df H 21.753870 2.258938 17.740793 0.000120 0.000065 -0.000087 df H 22.237991 3.999241 20.619407 0.000280 0.000213 -0.000032 df H 19.997071 16.398694 24.496571 -0.000002 -0.000020 0.000052 df H 20.109957 13.092897 25.238817 -0.000068 -0.000067 0.000025 df H 17.919291 14.227516 22.907160 -0.000029 -0.000051 0.000052 df binding energy -20.8658139Ha -567.78793eV -13093.757kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6247476Ha Electrostatic = -1.5212320Ha Exchange-correlation = 7.3732710Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990276Ha ===================== Total DFT-D energy = -18979.0482240Ha Total Energy Binding E Time Iter Ef -18979.048224Ha -20.8658139Ha 23.9m 14 Df binding energy extrapolated to T=0K -20.8658139 Ha -567.78793 eV Evaluating last optimization step: Predicted energy change = -0.369E-04 Ha Actual energy change = -0.594E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.353665 9.746570 9.363521 2 S 6.785478 9.638820 11.202812 3 Au 8.960087 11.226188 4.653845 4 S 7.987023 12.327545 2.724484 5 Au 9.534220 12.887350 7.036319 6 Au 11.785529 14.457012 7.776273 7 Au 6.905288 13.636619 6.234056 8 Au 7.703253 8.143336 6.977545 9 Au 5.206031 9.349584 7.640432 10 Au 8.430251 5.499964 6.206813 11 Au 12.313385 11.889939 7.075448 12 Au 13.774199 10.633161 9.057824 13 Au 11.403412 13.564187 5.068846 14 Au 14.715745 10.889298 6.350345 15 Au 7.202255 11.059761 7.005879 16 S 3.607895 7.723818 8.416274 17 S 16.710752 9.840881 5.519026 18 Au 12.745853 8.963251 7.069413 19 Au 10.558780 11.486602 9.406448 20 S 11.191471 12.867021 11.291723 21 Au 11.626868 10.319707 4.682792 22 S 13.137931 10.690874 2.827450 23 Au 12.929633 6.209336 7.759713 24 S 10.880680 15.005028 3.193812 25 S 11.188917 16.622605 8.625534 26 Au 10.470879 7.065528 7.026175 27 S 15.088713 5.626537 8.638223 28 Au 12.424273 7.049104 5.057695 29 S 13.958978 6.819912 3.201131 30 S 15.049684 9.746246 10.905013 31 Au 8.600228 6.375507 8.945438 32 S 7.152456 5.712689 10.757519 33 S 6.565101 4.264250 5.309784 34 S 6.820834 15.885750 5.387273 35 Au 10.969088 8.712292 9.405292 36 S 11.798215 7.447859 11.295473 37 Au 9.507938 8.465192 4.632786 38 S 9.119915 7.000821 2.743632 39 Au 7.510099 12.995685 8.961702 40 Au 6.267133 9.432381 4.966851 41 S 5.360008 8.224433 3.082530 42 S 7.568020 14.556451 10.800511 43 Au 5.390106 6.698351 9.557966 44 Au 5.945975 6.256804 4.224973 45 Au 9.365295 15.591998 9.692343 46 Au 8.861532 15.451759 4.308178 47 Au 15.072989 7.697530 9.751467 48 Au 15.331868 8.315146 4.384139 49 Au 10.330700 5.287353 3.808165 50 S 11.593909 3.520355 4.719334 51 Au 11.043859 3.741777 6.998032 52 Au 11.182666 5.458512 10.200187 53 S 10.542805 3.392491 9.270084 54 Au 13.992082 12.601106 3.903592 55 S 14.902720 14.562324 4.836628 56 Au 14.929006 14.021735 7.127710 57 Au 13.250230 13.343214 10.260720 58 S 15.398731 13.822583 9.426278 59 Au 5.874536 12.159218 3.743601 60 S 3.684784 11.945306 4.586262 61 Au 4.086878 12.260436 6.887235 62 Au 5.384496 11.176389 10.102157 63 S 3.927898 12.784320 9.179770 64 Au 9.995152 9.993836 7.022740 65 C 3.544768 8.395623 3.310070 66 C 7.126701 3.184855 3.933348 67 C 2.588361 8.451033 9.761470 68 C 6.972684 3.900644 10.508962 69 C 2.228886 12.237815 9.621842 70 C 2.779343 13.466277 4.092770 71 C 7.942756 11.013273 1.439593 72 C 7.600352 10.649191 12.505022 73 C 6.110076 15.626738 10.472111 74 C 12.317686 17.076922 10.001736 75 C 11.938017 16.476653 3.493102 76 C 5.602385 15.992662 4.018011 77 C 12.043084 11.370651 1.518657 78 C 16.682041 14.571819 4.383355 79 C 15.784633 15.542882 9.947764 80 C 11.634296 11.645437 12.590841 81 C 16.720335 10.465755 10.645918 82 C 14.887653 4.389244 9.981193 83 C 14.706651 5.161960 3.458544 84 C 17.438258 10.858686 4.174041 85 C 10.285103 7.632340 1.467160 86 C 10.739525 1.967985 4.231203 87 C 11.795931 2.165128 9.815755 88 C 10.478988 7.663974 12.557564 89 H 3.051263 7.643093 2.681831 90 H 3.265058 9.405307 2.985055 91 H 3.262276 8.257378 4.359870 92 H 6.271628 2.999460 3.271638 93 H 7.461347 2.236532 4.372457 94 H 7.942566 3.653536 3.369508 95 H 3.178083 9.139003 10.379487 96 H 2.200258 7.630596 10.378320 97 H 1.752716 8.983148 9.289286 98 H 7.905675 3.430506 10.843476 99 H 6.797457 3.657095 9.455347 100 H 6.131581 3.556110 11.124057 101 H 2.150243 12.229273 10.716196 102 H 2.018951 11.242400 9.221613 103 H 1.526223 12.967125 9.199540 104 H 1.740658 13.352989 4.428179 105 H 2.819975 13.547657 2.999599 106 H 3.223494 14.355078 4.549093 107 H 7.610265 10.056679 1.857551 108 H 8.958701 10.921636 1.037146 109 H 7.256600 11.333026 0.645354 110 H 7.969037 11.599255 12.101622 111 H 8.434451 10.055348 12.898718 112 H 6.869650 10.837364 13.302046 113 H 6.201304 16.527049 11.093119 114 H 5.215087 15.059731 10.754880 115 H 6.050100 15.900505 9.413029 116 H 11.821306 17.838204 10.616835 117 H 13.223921 17.502854 9.552791 118 H 12.572745 16.202715 10.613304 119 H 11.932425 16.763276 4.550616 120 H 11.558261 17.301792 2.876871 121 H 12.959942 16.216379 3.191200 122 H 4.613995 16.146975 4.469096 123 H 5.605684 15.080257 3.409224 124 H 5.859350 16.860960 3.397674 125 H 11.419797 10.543113 1.158880 126 H 12.674262 11.739315 0.699658 127 H 11.413118 12.182468 1.899776 128 H 16.752889 14.631494 3.290050 129 H 17.187924 13.671774 4.742260 130 H 17.135066 15.462140 4.837573 131 H 15.078736 16.256650 9.515768 132 H 16.801993 15.769635 9.605124 133 H 15.740686 15.585319 11.042981 134 H 10.694297 11.277744 13.021098 135 H 12.216170 12.159627 13.366662 136 H 12.219161 10.814510 12.180051 137 H 16.684244 11.512499 10.971532 138 H 17.013514 10.420932 9.591257 139 H 17.431944 9.901093 11.261791 140 H 14.849061 3.400046 9.507813 141 H 13.973301 4.572048 10.559400 142 H 15.766638 4.444472 10.636331 143 H 14.957795 4.997064 4.512152 144 H 15.610478 5.100318 2.839298 145 H 13.972287 4.413908 3.135466 146 H 18.081366 11.613178 4.645064 147 H 16.658613 11.343491 3.573954 148 H 18.050017 10.204506 3.539295 149 H 11.275364 7.828010 1.893926 150 H 9.850259 8.556094 1.066485 151 H 10.362560 6.881609 0.670413 152 H 9.694288 1.971977 4.551331 153 H 11.272298 1.135833 4.708755 154 H 10.801100 1.876750 3.139579 155 H 12.799008 2.440691 9.479487 156 H 11.511652 1.195378 9.388023 157 H 11.767838 2.116307 10.911320 158 H 10.581994 8.677815 12.963027 159 H 10.641731 6.928463 13.355807 160 H 9.482480 7.528877 12.121947 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.418E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.210680 Norm of Displacement of Cartesian Coordinates: 0.165431 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 56 -18979.0482240 -0.0000594 0.000612 0.026654 Step 56 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.593816E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.612431E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.266537E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648828Ha -20.4664183Ha 1.52E-02 23.9m 1 Ef -18978.641713Ha -20.4593030Ha 1.18E-02 23.9m 2 Ef -18978.649844Ha -20.4674335Ha 2.44E-03 24.0m 3 Ef -18978.649223Ha -20.4668133Ha 1.17E-03 24.0m 4 Ef -18978.649135Ha -20.4667251Ha 8.18E-04 24.0m 5 Ef -18978.649101Ha -20.4666909Ha 5.62E-04 24.0m 6 Ef -18978.649102Ha -20.4666924Ha 9.10E-05 24.0m 7 Ef -18978.649123Ha -20.4667129Ha 3.91E-05 24.1m 8 Ef -18978.649127Ha -20.4667174Ha 1.87E-05 24.1m 9 Ef -18978.649129Ha -20.4667188Ha 1.11E-05 24.1m 10 Ef -18978.649130Ha -20.4667196Ha 6.75E-06 24.1m 11 Ef -18978.649131Ha -20.4667207Ha 2.39E-06 24.2m 12 Ef -18978.649131Ha -20.4667211Ha 1.06E-06 24.2m 13 Ef -18978.649131Ha -20.4667213Ha 6.35E-07 24.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16577Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.11450Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.786593 18.420275 17.694863 0.000422 0.001385 0.000258 df S 12.827758 18.223503 21.173606 -0.000061 -0.000579 -0.000083 df Au 16.932769 21.215622 8.795236 -0.001010 -0.001563 0.000119 df S 15.092854 23.295312 5.148127 0.000378 0.001020 -0.000047 df Au 18.018470 24.354187 13.297616 0.000262 -0.000080 0.000310 df Au 22.273822 27.317337 14.698726 -0.001204 -0.002159 0.001332 df Au 13.048889 25.769535 11.778430 0.002006 -0.002378 -0.001015 df Au 14.557248 15.390184 13.185924 -0.000223 0.000000 -0.000186 df Au 9.841450 17.671010 14.439203 0.002658 0.001007 0.001609 df Au 15.930687 10.396548 11.731894 0.002069 0.004202 -0.001335 df Au 23.270437 22.467046 13.370688 0.000941 -0.000426 -0.000282 df Au 26.025039 20.095617 17.119332 0.003146 0.000382 0.001352 df Au 21.552394 25.629622 9.578441 0.000984 0.002651 -0.001269 df Au 27.809030 20.577232 12.000395 -0.003942 -0.000469 -0.001599 df Au 13.614017 20.900707 13.239613 -0.000130 -0.000070 -0.000055 df S 6.819190 14.600823 15.905591 -0.000084 0.000219 -0.000059 df S 31.578673 18.596721 10.428421 -0.000207 0.000133 0.000095 df Au 24.086038 16.939599 13.360364 0.000036 0.000150 0.000221 df Au 19.954020 21.709440 17.774053 0.000942 -0.001050 -0.000052 df S 21.152926 24.313584 21.342551 -0.000344 0.000185 0.000250 df Au 21.971178 19.500671 8.850110 -0.000565 0.001641 -0.000406 df S 24.822795 20.203285 5.341522 0.000657 -0.000792 0.000112 df Au 24.430734 11.737222 14.668550 -0.002029 0.002409 0.001107 df S 20.553595 28.350830 6.040339 -0.000042 0.000523 0.000101 df S 21.151373 31.410188 16.302881 0.000048 0.000008 -0.000215 df Au 19.787557 13.355082 13.278391 0.000217 -0.000452 -0.000363 df S 28.511273 10.627500 16.322752 -0.000050 0.000111 -0.000064 df Au 23.479230 13.324426 9.558922 0.001917 -0.001866 -0.001111 df S 26.373362 12.894704 6.045033 0.000393 -0.000515 -0.000241 df S 28.427169 18.410761 20.609783 0.000518 -0.000028 -0.000184 df Au 16.254075 12.052124 16.908886 -0.001902 -0.003481 0.001672 df S 13.517931 10.808332 20.332490 -0.000197 -0.000084 -0.000267 df S 12.404763 8.056842 10.039498 -0.000199 -0.000482 -0.000023 df S 12.882423 30.019379 10.180758 -0.000164 -0.000268 -0.000273 df Au 20.730336 16.465963 17.775188 -0.001533 -0.000328 0.000325 df S 22.292450 14.076238 21.351370 0.001069 0.000172 0.000175 df Au 17.964902 15.997649 8.757265 0.001808 -0.000359 -0.000392 df S 17.235467 13.227600 5.188925 -0.001055 0.000017 0.000563 df Au 14.191252 24.557683 16.933905 -0.002014 0.002545 0.000961 df Au 11.847260 17.825848 9.383132 -0.002867 -0.001163 -0.001493 df S 10.141311 15.539813 5.824236 -0.000354 -0.000166 0.000127 df S 14.302918 27.506767 20.408290 -0.000215 -0.000032 0.000071 df Au 10.187157 12.666664 18.064251 0.000324 -0.000060 0.000211 df Au 11.240975 11.822420 7.986694 0.000196 0.000380 -0.000005 df Au 17.702207 29.462627 18.318127 -0.000049 -0.000171 0.000027 df Au 16.739312 29.197784 8.145427 0.000267 -0.000192 -0.000059 df Au 28.476551 14.539423 18.427325 -0.000246 -0.000114 -0.000205 df Au 28.970579 15.714892 8.286808 -0.000251 0.000142 0.000313 df Au 19.525150 9.988517 7.198537 0.000201 -0.000405 0.000070 df S 21.916367 6.654683 8.925265 -0.000303 0.000518 0.000351 df Au 20.870083 7.065453 13.227892 0.000207 -0.000288 -0.000032 df Au 21.130667 10.316108 19.282849 -0.000379 0.000040 0.000063 df S 19.914697 6.416396 17.520220 0.000262 0.000086 -0.000393 df Au 26.441227 23.811974 7.371487 -0.000723 0.000541 -0.000129 df S 28.155875 27.518785 9.137651 0.000272 -0.000385 -0.000224 df Au 28.211795 26.497079 13.466585 0.000041 0.000052 0.000395 df Au 25.044971 25.216075 19.396098 0.000393 0.000249 0.000063 df S 29.101997 26.114089 17.807827 -0.000390 -0.000396 -0.000347 df Au 11.100569 22.976206 7.071207 0.000043 -0.000239 -0.000041 df S 6.963758 22.561335 8.663344 0.000123 -0.000068 0.000135 df Au 7.722846 23.162179 13.010879 0.000121 -0.000017 -0.000185 df Au 10.174238 21.124303 19.095807 -0.000032 -0.000280 0.000292 df S 7.426577 24.160707 17.341364 0.000040 0.000210 -0.000124 df Au 18.888170 18.886973 13.271235 -0.000060 0.000287 0.000179 df C 6.709447 15.866634 6.237332 0.000241 -0.000051 0.000140 df C 13.474637 6.013682 7.443712 0.000287 0.000081 0.000119 df C 4.891908 15.979978 18.444699 -0.000108 0.000188 -0.000347 df C 13.177316 7.383310 19.872205 0.000149 0.000076 -0.000270 df C 4.213613 23.136842 18.179928 -0.000122 -0.000096 0.000045 df C 5.245160 25.433884 7.734433 -0.000447 -0.000137 -0.000181 df C 15.010481 20.807643 2.723888 0.000215 0.000024 0.000275 df C 14.373252 20.140370 23.624977 -0.000451 -0.000286 -0.000338 df C 11.547964 29.528076 19.781991 -0.000029 -0.000160 -0.000114 df C 23.284374 32.267260 18.904848 0.000363 0.000044 0.000016 df C 22.552376 31.132975 6.598552 -0.000026 -0.000451 0.000017 df C 10.581447 30.217200 7.591221 -0.000006 -0.000414 0.000539 df C 22.750894 21.492008 2.872668 0.000408 -0.000207 0.000711 df C 31.519000 27.541106 8.282040 -0.000203 0.000376 0.000169 df C 29.841268 29.363399 18.791822 0.000082 0.000066 0.000163 df C 21.993021 21.999616 23.790784 -0.000399 0.000356 -0.000831 df C 31.583624 19.773129 20.130137 -0.000339 0.000263 0.000091 df C 28.128763 8.289708 18.861310 -0.000164 -0.000047 0.000364 df C 27.787866 9.761162 6.516961 -0.000186 0.000291 -0.000082 df C 32.952130 20.518201 7.883443 -0.000144 0.000100 0.000236 df C 19.437717 14.420678 2.777041 -0.000068 0.000439 -0.000363 df C 20.309533 3.717904 7.998030 0.000046 -0.000104 -0.000245 df C 22.273988 4.090054 18.557217 -0.000298 -0.000057 0.000052 df C 19.795453 14.484124 23.732087 0.000386 -0.000208 -0.000490 df H 5.781835 14.444423 5.046502 -0.000031 0.000060 -0.000043 df H 6.185031 17.774181 5.618709 -0.000089 -0.000058 -0.000113 df H 6.166678 15.607386 8.218975 0.000024 0.000095 0.000011 df H 11.858774 5.649515 6.196626 0.000007 0.000028 -0.000070 df H 14.115322 4.227663 8.279945 -0.000203 -0.000022 -0.000046 df H 15.010132 6.903836 6.373298 -0.000112 0.000035 -0.000042 df H 6.006596 17.279489 19.612956 0.000027 -0.000036 0.000084 df H 4.155679 14.431395 19.611268 0.000139 0.000021 0.000155 df H 3.313785 16.984383 17.549574 -0.000026 -0.000160 0.000006 df H 14.938358 6.496050 20.511439 -0.000053 0.000016 0.000083 df H 12.850272 6.917047 17.881851 -0.000104 0.000011 0.000030 df H 11.585121 6.735828 21.032959 -0.000020 -0.000057 0.000041 df H 4.062227 23.136631 20.248048 0.000026 -0.000115 0.000006 df H 3.815871 21.250899 17.437359 -0.000036 0.000003 -0.000045 df H 2.887950 24.510680 17.371317 -0.000035 -0.000089 0.000041 df H 3.280662 25.207301 8.359390 0.000039 -0.000034 0.000043 df H 5.323930 25.594175 5.668938 0.000310 0.000246 0.000039 df H 6.073646 27.113899 8.605900 -0.000049 0.000025 0.000087 df H 14.372055 19.002998 3.512469 -0.000101 0.000008 -0.000098 df H 16.933671 20.624901 1.974006 -0.000033 0.000084 -0.000056 df H 13.725285 21.414948 1.214402 -0.000192 -0.000085 0.000005 df H 15.066392 21.934188 22.855854 0.000131 0.000034 0.000027 df H 15.955163 19.022615 24.364311 0.000108 0.000041 0.000060 df H 12.998999 20.497489 25.136699 0.000015 0.000044 0.000002 df H 11.712117 31.225925 20.962344 -0.000027 0.000064 -0.000003 df H 9.856037 28.452681 20.305394 0.000066 0.000055 0.000052 df H 11.445521 30.054540 17.782467 0.000058 0.000028 0.000009 df H 22.344653 33.703784 20.068633 -0.000010 0.000032 0.000009 df H 24.995665 33.075378 18.057496 -0.000045 -0.000070 -0.000012 df H 23.766257 30.614378 20.059337 -0.000127 0.000020 0.000065 df H 22.543733 31.678682 8.595714 -0.000038 0.000102 -0.000022 df H 21.834019 32.689914 5.431246 -0.000015 0.000101 0.000044 df H 24.482555 30.640144 6.025675 -0.000051 0.000037 -0.000063 df H 8.713157 30.510486 8.441668 0.000072 0.000245 -0.000039 df H 10.590451 28.492639 6.441545 0.000136 0.000094 -0.000137 df H 11.067753 31.857207 6.417487 0.000013 0.000070 -0.000112 df H 21.575227 19.927521 2.189710 -0.000023 -0.000016 -0.000077 df H 23.941622 22.193331 1.325585 0.000005 0.000068 -0.000087 df H 21.556640 23.021408 3.596581 -0.000045 0.000088 -0.000118 df H 31.654912 27.670774 6.216815 0.000073 -0.000208 0.000011 df H 32.472752 25.832815 8.945533 0.000097 -0.000147 -0.000113 df H 32.377615 29.214748 9.155264 0.000082 -0.000123 0.000095 df H 28.505850 30.714412 17.981524 -0.000031 0.000095 -0.000059 df H 31.762258 29.788500 18.137375 0.000025 0.000079 0.000031 df H 29.765618 29.443089 20.861860 -0.000179 0.000128 -0.000014 df H 20.218079 21.299565 24.602907 0.000008 0.000027 0.000152 df H 23.091668 22.968034 25.259725 0.000116 -0.000031 0.000117 df H 23.098829 20.431756 23.010596 0.000212 0.000018 0.000169 df H 31.512045 21.750144 20.747999 -0.000004 -0.000100 0.000029 df H 32.143213 19.691895 18.138435 0.000077 -0.000142 -0.000006 df H 32.927672 18.706040 21.295048 0.000082 -0.000035 -0.000031 df H 28.048818 6.420427 17.966334 0.000088 -0.000053 -0.000042 df H 26.403136 8.638768 19.956180 0.000009 -0.000039 -0.000079 df H 29.792186 8.389352 20.096234 -0.000000 -0.000004 -0.000060 df H 28.267889 9.443363 8.505772 0.000032 -0.000032 -0.000014 df H 29.492866 9.649200 5.341820 0.000016 -0.000034 0.000016 df H 26.399789 8.347995 5.905847 -0.000018 -0.000078 0.000054 df H 34.170144 21.943023 8.771042 0.000101 -0.000115 0.000002 df H 31.477084 21.434836 6.751849 0.000013 -0.000029 -0.000039 df H 34.102775 19.279962 6.680907 -0.000055 -0.000049 -0.000177 df H 21.310444 14.786321 3.582404 0.000024 -0.000126 -0.000019 df H 18.619319 16.168843 2.022151 -0.000001 -0.000074 0.000102 df H 19.582316 13.003461 1.269809 0.000130 -0.000045 0.000049 df H 18.334850 3.717540 8.605073 -0.000076 -0.000043 0.000098 df H 21.323659 2.146177 8.893523 -0.000110 0.000001 0.000119 df H 20.422607 3.550362 5.934322 -0.000081 -0.000004 0.000040 df H 24.171190 4.600861 17.919462 0.000126 -0.000034 -0.000048 df H 21.727893 2.257385 17.755070 0.000088 0.000030 -0.000034 df H 22.221346 4.002513 20.627733 0.000273 0.000152 -0.000037 df H 19.983991 16.402697 24.493674 -0.000058 0.000062 0.000061 df H 20.104512 13.099471 25.245099 -0.000049 -0.000035 0.000052 df H 17.913503 14.224016 22.907760 -0.000043 0.000027 0.000075 df binding energy -20.8658808Ha -567.78975eV -13093.799kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6368587Ha Electrostatic = -1.5097007Ha Exchange-correlation = 7.3739158Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991595Ha ===================== Total DFT-D energy = -18979.0482908Ha Total Energy Binding E Time Iter Ef -18979.048291Ha -20.8658808Ha 24.3m 15 Df binding energy extrapolated to T=0K -20.8658808 Ha -567.78975 eV Evaluating last optimization step: Predicted energy change = -0.418E-04 Ha Actual energy change = -0.668E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.353905 9.747590 9.363718 2 S 6.788157 9.643462 11.204590 3 Au 8.960435 11.226824 4.654238 4 S 7.986794 12.327348 2.724272 5 Au 9.534964 12.887681 7.036795 6 Au 11.786799 14.455712 7.778231 7 Au 6.905175 13.636650 6.232877 8 Au 7.703364 8.144135 6.977690 9 Au 5.207871 9.351096 7.640897 10 Au 8.430157 5.501616 6.208251 11 Au 12.314185 11.889049 7.075464 12 Au 13.771858 10.634142 9.059160 13 Au 11.405036 13.562612 5.068693 14 Au 14.715905 10.889002 6.350335 15 Au 7.204228 11.060178 7.006101 16 S 3.608560 7.726423 8.416876 17 S 16.710714 9.840961 5.518483 18 Au 12.745783 8.964050 7.070000 19 Au 10.559213 11.488141 9.405624 20 S 11.193646 12.866195 11.293991 21 Au 11.626647 10.319311 4.683276 22 S 13.135657 10.691118 2.826612 23 Au 12.928187 6.211071 7.762263 24 S 10.876494 15.002613 3.196410 25 S 11.192825 16.621556 8.627113 26 Au 10.471124 7.067205 7.026622 27 S 15.087516 5.623831 8.637628 28 Au 12.424673 7.050982 5.058364 29 S 13.956182 6.823583 3.198894 30 S 15.043010 9.742555 10.906228 31 Au 8.601286 6.377710 8.947797 32 S 7.153381 5.719523 10.759490 33 S 6.564318 4.263497 5.312673 34 S 6.817085 15.885571 5.387425 35 Au 10.970021 8.713412 9.406225 36 S 11.796657 7.448824 11.298658 37 Au 9.506616 8.465591 4.634145 38 S 9.120616 6.999744 2.745861 39 Au 7.509687 12.995366 8.961036 40 Au 6.269300 9.433033 4.965340 41 S 5.366551 8.223315 3.082053 42 S 7.568778 14.555954 10.799602 43 Au 5.390811 6.702910 9.559190 44 Au 5.948468 6.256155 4.226377 45 Au 9.367605 15.590951 9.693535 46 Au 8.858062 15.450802 4.310374 47 Au 15.069142 7.693931 9.751320 48 Au 15.330570 8.315963 4.385190 49 Au 10.332264 5.285695 3.809302 50 S 11.597642 3.521507 4.723047 51 Au 11.043972 3.738877 6.999899 52 Au 11.181867 5.459049 10.204044 53 S 10.538404 3.395411 9.271301 54 Au 13.992095 12.600754 3.900823 55 S 14.899448 14.562314 4.835437 56 Au 14.929039 14.021650 7.126210 57 Au 13.253228 13.343772 10.263973 58 S 15.400114 13.818981 9.423496 59 Au 5.874168 12.158484 3.741921 60 S 3.685062 11.938944 4.584444 61 Au 4.086754 12.256897 6.885061 62 Au 5.383975 11.178500 10.105066 63 S 3.929975 12.785296 9.176655 64 Au 9.995189 9.994556 7.022835 65 C 3.550486 8.396261 3.300654 66 C 7.130471 3.182303 3.939043 67 C 2.588686 8.456240 9.760515 68 C 6.973135 3.907079 10.515918 69 C 2.229748 12.243489 9.620404 70 C 2.775619 13.459032 4.092886 71 C 7.943204 11.010930 1.441419 72 C 7.605997 10.657825 12.501799 73 C 6.110919 15.625585 10.468179 74 C 12.321560 17.075099 10.004015 75 C 11.934203 16.474861 3.491804 76 C 5.599460 15.990254 4.017101 77 C 12.039255 11.373081 1.520150 78 C 16.679136 14.574126 4.382667 79 C 15.791319 15.538442 9.944204 80 C 11.638205 11.641695 12.589541 81 C 16.713334 10.463489 10.652410 82 C 14.885101 4.386724 9.980975 83 C 14.704706 5.165384 3.448627 84 C 17.437516 10.857765 4.171738 85 C 10.285997 7.631094 1.469547 86 C 10.747342 1.967430 4.232375 87 C 11.786887 2.164363 9.820056 88 C 10.475302 7.664668 12.558479 89 H 3.059615 7.643659 2.670494 90 H 3.272977 9.405691 2.973293 91 H 3.263265 8.259073 4.349294 92 H 6.275393 2.989594 3.279113 93 H 7.469507 2.237183 4.381558 94 H 7.943020 3.653353 3.372604 95 H 3.178554 9.143912 10.378729 96 H 2.199091 7.636765 10.377836 97 H 1.753579 8.987749 9.286835 98 H 7.905039 3.437562 10.854186 99 H 6.800071 3.660344 9.462668 100 H 6.130582 3.564447 11.130163 101 H 2.149638 12.243378 10.714806 102 H 2.019272 11.245492 9.227453 103 H 1.528237 12.970493 9.192505 104 H 1.736052 13.339129 4.423599 105 H 2.817302 13.543854 2.999873 106 H 3.214035 14.348057 4.554046 107 H 7.605364 10.055954 1.858718 108 H 8.960913 10.914228 1.044599 109 H 7.263108 11.332302 0.642634 110 H 7.972791 11.607072 12.094797 111 H 8.443109 10.066335 12.893038 112 H 6.878774 10.846804 13.301768 113 H 6.197785 16.524048 11.092795 114 H 5.215590 15.056510 10.745152 115 H 6.056709 15.904178 9.410077 116 H 11.824281 17.835274 10.619863 117 H 13.227136 17.502736 9.555616 118 H 12.576562 16.200431 10.614944 119 H 11.929630 16.763637 4.548656 120 H 11.554065 17.298757 2.874091 121 H 12.955610 16.214066 3.188650 122 H 4.610804 16.145454 4.467138 123 H 5.604225 15.077655 3.408719 124 H 5.856802 16.858108 3.395988 125 H 11.417119 10.545190 1.158744 126 H 12.669361 11.744205 0.701469 127 H 11.407282 12.182404 1.903229 128 H 16.751058 14.642743 3.289797 129 H 17.183840 13.670137 4.733772 130 H 17.133496 15.459779 4.844757 131 H 15.084646 16.253367 9.515413 132 H 16.807863 15.763395 9.597886 133 H 15.751287 15.580612 11.039621 134 H 10.698947 11.271245 13.019297 135 H 12.219585 12.154160 13.366871 136 H 12.223374 10.812020 12.176683 137 H 16.675456 11.509681 10.979368 138 H 17.009456 10.420502 9.598447 139 H 17.424574 9.898810 11.268854 140 H 14.842795 3.397544 9.507374 141 H 13.971938 4.571439 10.560356 142 H 15.765346 4.439454 10.634469 143 H 14.958723 4.997213 4.501060 144 H 15.606952 5.106137 2.826770 145 H 13.970167 4.417569 3.125240 146 H 18.082062 11.611748 4.641435 147 H 16.656956 11.342827 3.572925 148 H 18.046412 10.202517 3.535383 149 H 11.277002 7.824584 1.895726 150 H 9.852919 8.556183 1.070076 151 H 10.362515 6.881135 0.671954 152 H 9.702385 1.967237 4.553609 153 H 11.283994 1.135708 4.706250 154 H 10.807178 1.878771 3.140308 155 H 12.790843 2.434671 9.482571 156 H 11.497906 1.194556 9.395578 157 H 11.759030 2.118039 10.915726 158 H 10.575073 8.679934 12.961494 159 H 10.638850 6.931942 13.359131 160 H 9.479417 7.527025 12.122264 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.398E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.248021 Norm of Displacement of Cartesian Coordinates: 0.155841 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 57 -18979.0482908 -0.0000668 0.000521 0.028410 Step 57 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.668340E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.521036E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.284100E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648895Ha -20.4664846Ha 1.52E-02 24.4m 1 Ef -18978.641664Ha -20.4592542Ha 1.18E-02 24.4m 2 Ef -18978.649805Ha -20.4673953Ha 2.43E-03 24.4m 3 Ef -18978.649183Ha -20.4667731Ha 1.17E-03 24.4m 4 Ef -18978.649095Ha -20.4666850Ha 8.23E-04 24.4m 5 Ef -18978.649060Ha -20.4666499Ha 5.64E-04 24.5m 6 Ef -18978.649060Ha -20.4666503Ha 9.10E-05 24.5m 7 Ef -18978.649081Ha -20.4666707Ha 3.90E-05 24.5m 8 Ef -18978.649085Ha -20.4666752Ha 1.87E-05 24.5m 9 Ef -18978.649087Ha -20.4666766Ha 1.11E-05 24.5m 10 Ef -18978.649087Ha -20.4666774Ha 6.73E-06 24.6m 11 Ef -18978.649088Ha -20.4666784Ha 2.41E-06 24.6m 12 Ef -18978.649089Ha -20.4666788Ha 1.08E-06 24.6m 13 Ef -18978.649089Ha -20.4666790Ha 6.45E-07 24.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16576Ha -4.510eV Energy of Lowest Unoccupied Molecular Orbital: -0.11449Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.785474 18.421223 17.696699 0.000332 0.001370 0.000309 df S 12.830580 18.233281 21.177857 -0.000009 -0.000588 -0.000230 df Au 16.932973 21.216762 8.795712 -0.000971 -0.001592 0.000143 df S 15.093190 23.293948 5.147063 0.000393 0.001040 0.000024 df Au 18.019184 24.354559 13.298324 0.000228 -0.000158 0.000375 df Au 22.276130 27.315261 14.699991 -0.001225 -0.002111 0.001398 df Au 13.049824 25.769733 11.774710 0.001988 -0.002279 -0.001117 df Au 14.557291 15.390774 13.187800 -0.000237 0.000016 -0.000282 df Au 9.844252 17.673331 14.437959 0.002748 0.001024 0.001591 df Au 15.930777 10.399237 11.736206 0.002126 0.004281 -0.001338 df Au 23.271017 22.464886 13.371837 0.001007 -0.000510 -0.000240 df Au 26.022222 20.097911 17.122589 0.003120 0.000464 0.001431 df Au 21.554870 25.624949 9.577668 0.001001 0.002697 -0.001478 df Au 27.809300 20.576321 12.000308 -0.003967 -0.000453 -0.001623 df Au 13.616645 20.901906 13.240705 -0.000044 -0.000076 0.000084 df S 6.821543 14.603489 15.906128 -0.000001 0.000148 -0.000044 df S 31.579040 18.596943 10.425215 -0.000306 0.000040 0.000133 df Au 24.084907 16.941230 13.363068 -0.000017 0.000146 0.000168 df Au 19.951550 21.713133 17.774339 0.000863 -0.001081 -0.000156 df S 21.153897 24.312861 21.347789 -0.000441 0.000302 0.000243 df Au 21.969892 19.498098 8.851764 -0.000567 0.001626 -0.000345 df S 24.816234 20.200885 5.339039 0.000703 -0.000873 0.000274 df Au 24.429891 11.739800 14.674379 -0.002055 0.002451 0.001160 df S 20.547069 28.343045 6.042980 -0.000091 0.000322 0.000207 df S 21.159047 31.408440 16.305659 0.000168 -0.000003 -0.000308 df Au 19.788187 13.357491 13.281907 0.000284 -0.000414 -0.000363 df S 28.510513 10.623215 16.325333 0.000007 0.000094 -0.000096 df Au 23.480491 13.327918 9.561974 0.001936 -0.001748 -0.001097 df S 26.366180 12.902169 6.040772 0.000334 -0.000645 -0.000282 df S 28.418030 18.407320 20.613320 0.000472 0.000101 -0.000179 df Au 16.255314 12.055117 16.915130 -0.001992 -0.003542 0.001922 df S 13.519866 10.819973 20.339479 -0.000098 -0.000078 -0.000406 df S 12.404124 8.058989 10.041143 -0.000389 -0.000449 0.000014 df S 12.876044 30.019793 10.178477 0.000018 -0.000315 -0.000192 df Au 20.731041 16.468684 17.778359 -0.001464 -0.000324 0.000282 df S 22.286768 14.078370 21.358443 0.001117 0.000166 0.000095 df Au 17.960297 15.998124 8.760272 0.001737 -0.000279 -0.000321 df S 17.235366 13.225611 5.192633 -0.001100 0.000101 0.000525 df Au 14.190363 24.558868 16.932687 -0.002027 0.002494 0.000962 df Au 11.852214 17.826072 9.380629 -0.002883 -0.001290 -0.001726 df S 10.154333 15.541896 5.820064 -0.000272 -0.000153 0.000360 df S 14.304908 27.507753 20.406676 -0.000148 -0.000051 0.000087 df Au 10.189302 12.672369 18.065666 0.000280 -0.000027 0.000129 df Au 11.247286 11.824132 7.984601 0.000282 0.000453 -0.000001 df Au 17.706741 29.461970 18.319483 -0.000124 -0.000222 0.000079 df Au 16.733307 29.194753 8.147087 0.000160 -0.000182 0.000005 df Au 28.471292 14.533703 18.432173 -0.000264 -0.000281 -0.000237 df Au 28.967788 15.718731 8.284371 -0.000160 0.000259 0.000420 df Au 19.526853 9.986835 7.201627 0.000196 -0.000423 -0.000078 df S 21.921928 6.656220 8.931613 -0.000231 0.000528 0.000459 df Au 20.870300 7.064316 13.232125 0.000222 -0.000406 -0.000128 df Au 21.129933 10.316578 19.290372 -0.000306 -0.000009 0.000127 df S 19.908557 6.420185 17.523955 0.000108 0.000188 -0.000435 df Au 26.442138 23.806671 7.367498 -0.000647 0.000448 -0.000148 df S 28.154240 27.514681 9.134277 0.000109 -0.000412 -0.000152 df Au 28.212194 26.496192 13.463530 0.000106 0.000174 0.000388 df Au 25.044927 25.220313 19.399020 0.000368 0.000391 0.000087 df S 29.102073 26.110450 17.804374 -0.000323 -0.000433 -0.000374 df Au 11.100165 22.978648 7.069069 0.000080 -0.000086 -0.000076 df S 6.963763 22.554468 8.661125 0.000107 -0.000370 0.000133 df Au 7.720028 23.158823 13.009052 0.000028 0.000026 -0.000178 df Au 10.170677 21.126434 19.097772 -0.000163 -0.000351 0.000291 df S 7.426921 24.162859 17.338399 0.000189 0.000272 -0.000101 df Au 18.887009 18.887866 13.272388 -0.000099 0.000293 0.000101 df C 6.720396 15.871384 6.215180 0.000078 0.000012 0.000059 df C 13.482520 6.010998 7.451596 0.000439 0.000053 -0.000037 df C 4.893628 15.985565 18.443784 -0.000038 0.000302 -0.000205 df C 13.179442 7.393447 19.892607 0.000114 0.000089 -0.000180 df C 4.212167 23.144542 18.177835 -0.000160 -0.000136 -0.000069 df C 5.239460 25.425638 7.734893 -0.000023 0.000317 0.000038 df C 15.011433 20.803341 2.725204 -0.000060 -0.000031 0.000194 df C 14.381107 20.158668 23.620726 -0.000524 -0.000150 -0.000193 df C 11.550013 29.529257 19.778859 -0.000167 -0.000300 -0.000180 df C 23.290756 32.263830 18.909543 0.000427 0.000013 0.000028 df C 22.547228 31.126852 6.593685 -0.000005 -0.000250 0.000130 df C 10.576370 30.212143 7.585879 -0.000112 -0.000448 0.000417 df C 22.741068 21.493998 2.873063 0.000340 0.000096 0.000468 df C 31.518732 27.540921 8.281203 -0.000156 0.000252 0.000113 df C 29.850372 29.358671 18.784549 0.000083 0.000112 -0.000018 df C 21.997863 21.992333 23.790206 -0.000146 0.000355 -0.000593 df C 31.575193 19.768651 20.137496 -0.000401 0.000182 0.000112 df C 28.125570 8.284248 18.862359 -0.000070 0.000076 0.000421 df C 27.784963 9.768696 6.497446 -0.000169 0.000313 -0.000126 df C 32.953556 20.517356 7.878426 0.000140 0.000135 0.000137 df C 19.439265 14.415079 2.781464 -0.000155 0.000267 -0.000235 df C 20.319047 3.717276 8.003802 -0.000030 -0.000052 0.000061 df C 22.261859 4.087937 18.563775 0.000001 0.000046 0.000011 df C 19.786059 14.485779 23.736701 0.000255 -0.000341 -0.000332 df H 5.798587 14.450265 5.018697 0.000001 0.000064 -0.000033 df H 6.201337 17.779788 5.595272 -0.000061 -0.000065 -0.000105 df H 6.167812 15.610917 8.193945 0.000051 0.000071 0.000009 df H 11.867596 5.635089 6.206311 -0.000046 -0.000059 -0.000056 df H 14.129493 4.230717 8.295224 -0.000221 -0.000015 -0.000011 df H 15.014813 6.903439 6.378645 -0.000119 0.000057 -0.000034 df H 6.008417 17.284630 19.612278 0.000028 -0.000042 0.000058 df H 4.153778 14.437941 19.609437 0.000071 0.000009 0.000117 df H 3.316945 16.990138 17.546225 -0.000062 -0.000212 -0.000006 df H 14.938731 6.508603 20.539849 -0.000061 0.000023 0.000071 df H 12.858193 6.919096 17.903133 -0.000062 -0.000004 0.000016 df H 11.584081 6.750688 21.051544 -0.000026 -0.000056 0.000017 df H 4.056720 23.157732 20.245833 -0.000029 -0.000117 0.000048 df H 3.815290 21.254221 17.446687 -0.000003 0.000008 -0.000015 df H 2.888148 24.514112 17.359643 -0.000019 -0.000090 0.000087 df H 3.273692 25.189267 8.353165 -0.000031 -0.000123 -0.000155 df H 5.316345 25.587521 5.669199 0.000020 0.000110 -0.000047 df H 6.059596 27.106510 8.611799 -0.000124 -0.000039 0.000159 df H 14.364442 19.001498 3.513083 -0.000002 0.000002 -0.000084 df H 16.937823 20.611765 1.985792 -0.000000 0.000008 -0.000016 df H 13.737953 21.414668 1.207732 -0.000060 -0.000015 -0.000024 df H 15.066891 21.952318 22.845097 0.000174 -0.000007 -0.000010 df H 15.969800 19.045999 24.353323 0.000178 0.000056 0.000023 df H 13.013146 20.513953 25.138536 0.000038 0.000024 0.000020 df H 11.709170 31.223227 20.965824 -0.000033 0.000115 -0.000036 df H 9.857644 28.450646 20.293718 0.000105 0.000053 0.000106 df H 11.454910 30.064437 17.781341 0.000114 0.000120 0.000034 df H 22.347901 33.695683 20.076610 -0.000008 0.000036 0.000010 df H 24.999706 33.078750 18.064039 -0.000083 -0.000025 -0.000001 df H 23.776043 30.609378 20.060399 -0.000147 0.000012 0.000081 df H 22.540160 31.676032 8.589734 -0.000035 0.000054 -0.000040 df H 21.828705 32.680766 5.422603 0.000031 0.000063 -0.000007 df H 24.476626 30.631979 6.019731 -0.000050 0.000038 -0.000104 df H 8.707924 30.508886 8.434720 0.000089 0.000255 -0.000031 df H 10.585348 28.484103 6.441629 0.000142 0.000106 -0.000113 df H 11.064944 31.848483 6.407912 0.000025 0.000075 -0.000127 df H 21.564769 19.929605 2.190691 -0.000064 -0.000032 -0.000054 df H 23.930666 22.195740 1.325594 0.000017 -0.000016 -0.000062 df H 21.546699 23.021179 3.601113 -0.000106 0.000001 -0.000090 df H 31.657155 27.686919 6.216993 0.000125 -0.000108 -0.000042 df H 32.470134 25.826958 8.933453 0.000081 -0.000142 -0.000079 df H 32.377800 29.207623 9.167606 0.000115 -0.000091 0.000144 df H 28.513566 30.711055 17.979167 -0.000048 0.000032 -0.000009 df H 31.769840 29.779806 18.123289 0.000038 0.000043 0.000058 df H 29.782368 29.438704 20.854939 -0.000168 0.000126 0.000016 df H 20.223548 21.290391 24.602301 0.000000 -0.000058 0.000112 df H 23.098645 22.956685 25.259799 0.000044 -0.000024 0.000096 df H 23.099278 20.425178 23.002752 0.000076 -0.000042 0.000120 df H 31.502940 21.745823 20.754892 -0.000018 -0.000091 -0.000007 df H 32.137007 19.688364 18.146342 0.000086 -0.000104 -0.000014 df H 32.918507 18.701874 21.303620 0.000112 -0.000030 -0.000025 df H 28.038593 6.415612 17.966079 0.000035 -0.000109 -0.000047 df H 26.401941 8.636180 19.959491 -0.000015 -0.000075 -0.000104 df H 29.790745 8.378567 20.095146 -0.000011 -0.000008 -0.000078 df H 28.272383 9.445566 8.483622 0.000036 -0.000009 -0.000003 df H 29.485521 9.662573 5.315266 -0.000003 -0.000022 -0.000002 df H 26.396374 8.355821 5.886738 -0.000004 -0.000090 0.000039 df H 34.175247 21.939517 8.764987 0.000035 -0.000101 0.000006 df H 31.477698 21.437584 6.750555 -0.000014 0.000006 -0.000041 df H 34.097934 19.276821 6.672665 -0.000133 -0.000073 -0.000205 df H 21.312721 14.778853 3.586228 0.000053 -0.000095 -0.000038 df H 18.624549 16.164649 2.025255 0.000041 -0.000016 0.000076 df H 19.582230 12.997544 1.274317 0.000136 -0.000038 0.000036 df H 18.345831 3.711299 8.615403 -0.000089 -0.000017 0.000037 df H 21.340880 2.145988 8.891134 -0.000023 -0.000021 -0.000018 df H 20.426003 3.553330 5.939171 -0.000112 -0.000069 -0.000032 df H 24.159840 4.591315 17.923537 0.000039 -0.000037 -0.000075 df H 21.707732 2.255539 17.766322 0.000025 -0.000021 0.000052 df H 22.208826 4.002408 20.634424 0.000196 0.000048 -0.000022 df H 19.968562 16.407375 24.492125 -0.000085 0.000100 0.000046 df H 20.099222 13.107070 25.254193 -0.000001 0.000005 0.000053 df H 17.905533 14.218776 22.911467 -0.000036 0.000079 0.000060 df binding energy -20.8659466Ha -567.79154eV -13093.841kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6332384Ha Electrostatic = -1.5128299Ha Exchange-correlation = 7.3734670Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992676Ha ===================== Total DFT-D energy = -18979.0483566Ha Total Energy Binding E Time Iter Ef -18979.048357Ha -20.8659466Ha 24.7m 15 Df binding energy extrapolated to T=0K -20.8659466 Ha -567.79154 eV Evaluating last optimization step: Predicted energy change = -0.398E-04 Ha Actual energy change = -0.658E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.353313 9.748091 9.364690 2 S 6.789650 9.648637 11.206839 3 Au 8.960543 11.227427 4.654490 4 S 7.986972 12.326627 2.723709 5 Au 9.535342 12.887878 7.037170 6 Au 11.788020 14.454614 7.778900 7 Au 6.905670 13.636756 6.230908 8 Au 7.703387 8.144447 6.978683 9 Au 5.209354 9.352324 7.640239 10 Au 8.430204 5.503039 6.210533 11 Au 12.314492 11.887906 7.076071 12 Au 13.770367 10.635357 9.060884 13 Au 11.406346 13.560139 5.068284 14 Au 14.716048 10.888520 6.350290 15 Au 7.205618 11.060812 7.006679 16 S 3.609805 7.727834 8.417160 17 S 16.710908 9.841079 5.516786 18 Au 12.745184 8.964913 7.071431 19 Au 10.557905 11.490095 9.405775 20 S 11.194160 12.865812 11.296764 21 Au 11.625966 10.317949 4.684152 22 S 13.132186 10.689848 2.825298 23 Au 12.927741 6.212435 7.765347 24 S 10.873041 14.998494 3.197807 25 S 11.196885 16.620631 8.628583 26 Au 10.471458 7.068480 7.028482 27 S 15.087114 5.621563 8.638994 28 Au 12.425341 7.052830 5.059979 29 S 13.952382 6.827534 3.196639 30 S 15.038174 9.740734 10.908099 31 Au 8.601942 6.379293 8.951101 32 S 7.154405 5.725683 10.763189 33 S 6.563980 4.264633 5.313544 34 S 6.813709 15.885790 5.386218 35 Au 10.970394 8.714852 9.407902 36 S 11.793650 7.449953 11.302401 37 Au 9.504180 8.465842 4.635736 38 S 9.120563 6.998692 2.747823 39 Au 7.509217 12.995993 8.960392 40 Au 6.271922 9.433151 4.964015 41 S 5.373441 8.224417 3.079845 42 S 7.569832 14.556476 10.798748 43 Au 5.391946 6.705929 9.559939 44 Au 5.951807 6.257061 4.225269 45 Au 9.370004 15.590603 9.694253 46 Au 8.854885 15.449198 4.311253 47 Au 15.066359 7.690904 9.753886 48 Au 15.329093 8.317994 4.383900 49 Au 10.333166 5.284805 3.810937 50 S 11.600585 3.522320 4.726406 51 Au 11.044087 3.738275 7.002139 52 Au 11.181479 5.459298 10.208025 53 S 10.535155 3.397416 9.273278 54 Au 13.992577 12.597948 3.898712 55 S 14.898582 14.560142 4.833651 56 Au 14.929250 14.021181 7.124593 57 Au 13.253205 13.346015 10.265519 58 S 15.400154 13.817055 9.421669 59 Au 5.873955 12.159777 3.740790 60 S 3.685065 11.935311 4.583270 61 Au 4.085263 12.255122 6.884094 62 Au 5.382090 11.179627 10.106106 63 S 3.930157 12.786434 9.175085 64 Au 9.994575 9.995028 7.023445 65 C 3.556281 8.398775 3.288932 66 C 7.134642 3.180883 3.943215 67 C 2.589597 8.459197 9.760030 68 C 6.974260 3.912444 10.526714 69 C 2.228983 12.247564 9.619296 70 C 2.772603 13.454668 4.093129 71 C 7.943708 11.008654 1.442116 72 C 7.610154 10.667508 12.499550 73 C 6.112004 15.626210 10.466521 74 C 12.324937 17.073283 10.006499 75 C 11.931479 16.471621 3.489228 76 C 5.596774 15.987578 4.014274 77 C 12.034055 11.374134 1.520359 78 C 16.678995 14.574028 4.382224 79 C 15.796136 15.535940 9.940355 80 C 11.640768 11.637842 12.589235 81 C 16.708872 10.461119 10.656304 82 C 14.883411 4.383835 9.981531 83 C 14.703169 5.169371 3.438300 84 C 17.438271 10.857317 4.169084 85 C 10.286816 7.628131 1.471887 86 C 10.752376 1.967098 4.235430 87 C 11.780469 2.163243 9.823527 88 C 10.470332 7.665544 12.560921 89 H 3.068480 7.646751 2.655780 90 H 3.281606 9.408659 2.960890 91 H 3.263865 8.260942 4.336049 92 H 6.280061 2.981961 3.284238 93 H 7.477006 2.238799 4.389644 94 H 7.945497 3.653143 3.375434 95 H 3.179518 9.146632 10.378371 96 H 2.198084 7.640230 10.376867 97 H 1.755252 8.990794 9.285062 98 H 7.905236 3.444204 10.869220 99 H 6.804262 3.661428 9.473930 100 H 6.130032 3.572310 11.139997 101 H 2.146724 12.254544 10.713633 102 H 2.018965 11.247249 9.232389 103 H 1.528342 12.972310 9.186327 104 H 1.732363 13.329586 4.420304 105 H 2.813289 13.540333 3.000011 106 H 3.206600 14.344147 4.557168 107 H 7.601335 10.055160 1.859044 108 H 8.963110 10.907276 1.050836 109 H 7.269812 11.332154 0.639104 110 H 7.973055 11.616666 12.089105 111 H 8.450854 10.078708 12.887224 112 H 6.886260 10.855516 13.302740 113 H 6.196226 16.522620 11.094636 114 H 5.216441 15.055434 10.738973 115 H 6.061677 15.909415 9.409480 116 H 11.826000 17.830987 10.624084 117 H 13.229275 17.504521 9.559078 118 H 12.581740 16.197785 10.615506 119 H 11.927739 16.762234 4.545491 120 H 11.551253 17.293916 2.869518 121 H 12.952473 16.209745 3.185504 122 H 4.608035 16.144607 4.463462 123 H 5.601525 15.073138 3.408763 124 H 5.855316 16.853491 3.390921 125 H 11.411584 10.546293 1.159264 126 H 12.663563 11.745480 0.701474 127 H 11.402022 12.182283 1.905627 128 H 16.752245 14.651286 3.289891 129 H 17.182455 13.667038 4.727379 130 H 17.133594 15.456008 4.851288 131 H 15.088729 16.251591 9.514166 132 H 16.811875 15.758795 9.590432 133 H 15.760151 15.578291 11.035958 134 H 10.701841 11.266390 13.018977 135 H 12.223276 12.148155 13.366910 136 H 12.223612 10.808538 12.172532 137 H 16.670638 11.507394 10.983016 138 H 17.006172 10.418634 9.602631 139 H 17.419724 9.896605 11.273390 140 H 14.837385 3.394996 9.507240 141 H 13.971306 4.570070 10.562108 142 H 15.764583 4.433747 10.633893 143 H 14.961101 4.998378 4.489340 144 H 15.603065 5.113213 2.812718 145 H 13.968359 4.421710 3.115127 146 H 18.084762 11.609892 4.638231 147 H 16.657280 11.344281 3.572240 148 H 18.043850 10.200854 3.531022 149 H 11.278206 7.820632 1.897750 150 H 9.855687 8.553964 1.071719 151 H 10.362470 6.878004 0.674339 152 H 9.708196 1.963935 4.559075 153 H 11.293107 1.135608 4.704985 154 H 10.808975 1.880341 3.142874 155 H 12.784837 2.429619 9.484727 156 H 11.487237 1.193580 9.401533 157 H 11.752404 2.117983 10.919267 158 H 10.566908 8.682409 12.960674 159 H 10.636050 6.935963 13.363943 160 H 9.475200 7.524252 12.124226 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.425E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.248361 Norm of Displacement of Cartesian Coordinates: 0.166502 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 58 -18979.0483566 -0.0000658 0.000484 0.030516 Step 58 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.658235E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.483656E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.305163E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648917Ha -20.4665074Ha 1.52E-02 24.8m 1 Ef -18978.641684Ha -20.4592743Ha 1.18E-02 24.8m 2 Ef -18978.649832Ha -20.4674223Ha 2.43E-03 24.8m 3 Ef -18978.649205Ha -20.4667951Ha 1.17E-03 24.9m 4 Ef -18978.649118Ha -20.4667083Ha 8.25E-04 24.9m 5 Ef -18978.649083Ha -20.4666727Ha 5.64E-04 24.9m 6 Ef -18978.649083Ha -20.4666725Ha 9.10E-05 24.9m 7 Ef -18978.649103Ha -20.4666930Ha 3.88E-05 24.9m 8 Ef -18978.649107Ha -20.4666974Ha 1.86E-05 25.0m 9 Ef -18978.649109Ha -20.4666989Ha 1.11E-05 25.0m 10 Ef -18978.649110Ha -20.4666996Ha 6.69E-06 25.0m 11 Ef -18978.649111Ha -20.4667007Ha 2.38E-06 25.0m 12 Ef -18978.649111Ha -20.4667011Ha 1.05E-06 25.0m 13 Ef -18978.649111Ha -20.4667013Ha 6.31E-07 25.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16574Ha -4.510eV Energy of Lowest Unoccupied Molecular Orbital: -0.11449Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.783365 18.423266 17.697846 0.000245 0.001329 0.000358 df S 12.833454 18.244779 21.182399 0.000043 -0.000637 -0.000385 df Au 16.932768 21.217389 8.793727 -0.000946 -0.001592 0.000107 df S 15.092810 23.292092 5.144652 0.000491 0.000994 0.000118 df Au 18.019564 24.355094 13.297186 0.000158 -0.000183 0.000419 df Au 22.279259 27.312245 14.698684 -0.001246 -0.002112 0.001391 df Au 13.051693 25.770343 11.769579 0.002003 -0.002247 -0.001202 df Au 14.557228 15.390593 13.189666 -0.000262 0.000023 -0.000363 df Au 9.847369 17.675914 14.435150 0.002890 0.001043 0.001500 df Au 15.930331 10.400143 11.741171 0.002167 0.004324 -0.001338 df Au 23.271379 22.461595 13.370980 0.001031 -0.000526 -0.000226 df Au 26.020879 20.099915 17.123928 0.003104 0.000576 0.001480 df Au 21.557836 25.619795 9.576122 0.001052 0.002738 -0.001589 df Au 27.810431 20.573957 11.999586 -0.003984 -0.000425 -0.001621 df Au 13.619036 20.903587 13.240012 0.000001 -0.000065 0.000206 df S 6.822801 14.606110 15.902907 0.000047 0.000075 -0.000047 df S 31.584309 18.597840 10.426081 -0.000331 -0.000072 0.000192 df Au 24.083460 16.941625 13.364891 -0.000057 0.000107 0.000087 df Au 19.949560 21.716232 17.773788 0.000802 -0.001080 -0.000196 df S 21.154276 24.310029 21.352820 -0.000585 0.000437 0.000148 df Au 21.968135 19.494315 8.851650 -0.000573 0.001612 -0.000268 df S 24.808904 20.195994 5.333807 0.000754 -0.000983 0.000451 df Au 24.429330 11.740892 14.680750 -0.002050 0.002455 0.001194 df S 20.538010 28.336059 6.046593 -0.000096 0.000065 0.000243 df S 21.167656 31.407154 16.303968 0.000271 0.000019 -0.000327 df Au 19.788115 13.358342 13.285376 0.000281 -0.000401 -0.000333 df S 28.510707 10.618915 16.328147 0.000071 -0.000044 -0.000087 df Au 23.482057 13.328506 9.565958 0.001938 -0.001691 -0.001074 df S 26.363838 12.909419 6.041016 0.000239 -0.000708 -0.000309 df S 28.411908 18.405910 20.615531 0.000340 0.000242 -0.000122 df Au 16.255973 12.057567 16.921545 -0.002008 -0.003592 0.002124 df S 13.519720 10.831941 20.346816 0.000046 -0.000115 -0.000476 df S 12.402727 8.061688 10.042734 -0.000531 -0.000384 0.000048 df S 12.866943 30.023156 10.179573 0.000211 -0.000300 -0.000021 df Au 20.729525 16.470083 17.780654 -0.001401 -0.000358 0.000272 df S 22.277257 14.079578 21.364789 0.001143 0.000153 -0.000056 df Au 17.954798 15.998123 8.761653 0.001665 -0.000189 -0.000274 df S 17.233980 13.222918 5.194536 -0.001081 0.000168 0.000385 df Au 14.189838 24.560289 16.930181 -0.002023 0.002400 0.000938 df Au 11.856656 17.825375 9.377920 -0.002898 -0.001389 -0.001886 df S 10.164982 15.544268 5.815030 -0.000198 -0.000075 0.000528 df S 14.309783 27.510221 20.403103 -0.000078 -0.000037 0.000093 df Au 10.189687 12.678032 18.064640 0.000167 0.000036 0.000010 df Au 11.253021 11.825288 7.980795 0.000391 0.000455 0.000016 df Au 17.713320 29.462405 18.317442 -0.000161 -0.000244 0.000115 df Au 16.723937 29.193328 8.150191 0.000005 -0.000162 0.000091 df Au 28.467627 14.528250 18.438509 -0.000231 -0.000371 -0.000221 df Au 28.970116 15.724708 8.282920 -0.000077 0.000385 0.000451 df Au 19.528334 9.987642 7.205973 0.000157 -0.000309 -0.000175 df S 21.929404 6.660096 8.937782 -0.000166 0.000371 0.000460 df Au 20.868974 7.068495 13.236250 0.000213 -0.000343 -0.000208 df Au 21.125034 10.315470 19.298306 -0.000266 -0.000038 0.000157 df S 19.899239 6.422309 17.527070 -0.000018 0.000194 -0.000412 df Au 26.441850 23.798881 7.362499 -0.000610 0.000340 -0.000141 df S 28.151635 27.508586 9.130749 0.000066 -0.000385 -0.000043 df Au 28.211718 26.492843 13.460040 0.000089 0.000256 0.000308 df Au 25.044553 25.221964 19.401875 0.000274 0.000461 0.000119 df S 29.102801 26.105130 17.801061 -0.000133 -0.000351 -0.000350 df Au 11.098199 22.978904 7.065348 0.000061 0.000031 -0.000157 df S 6.963581 22.546361 8.662456 0.000004 -0.000509 0.000153 df Au 7.717076 23.156039 13.010492 -0.000039 0.000029 -0.000103 df Au 10.167348 21.131434 19.100832 -0.000314 -0.000351 0.000257 df S 7.427337 24.167849 17.337739 0.000270 0.000286 -0.000078 df Au 18.885326 18.888206 13.272076 -0.000147 0.000290 0.000012 df C 6.728987 15.875191 6.194775 -0.000121 0.000077 -0.000066 df C 13.489331 6.006967 7.461083 0.000372 -0.000006 -0.000220 df C 4.893523 15.990197 18.439124 0.000061 0.000266 0.000060 df C 13.178667 7.403671 19.914970 -0.000004 0.000057 -0.000006 df C 4.210731 23.158303 18.180152 -0.000148 -0.000145 -0.000144 df C 5.231143 25.412044 7.733814 0.000407 0.000691 0.000229 df C 15.014394 20.800854 2.722680 -0.000330 -0.000078 -0.000011 df C 14.388433 20.176597 23.619639 -0.000349 0.000080 0.000047 df C 11.555825 29.534664 19.778308 -0.000238 -0.000288 -0.000163 df C 23.298106 32.261771 18.908861 0.000319 -0.000025 0.000051 df C 22.539445 31.121826 6.591448 0.000016 0.000073 0.000181 df C 10.566057 30.210125 7.585393 -0.000158 -0.000234 0.000096 df C 22.731350 21.493029 2.868545 0.000115 0.000350 -0.000006 df C 31.516385 27.544118 8.276340 0.000024 0.000022 0.000030 df C 29.862799 29.350717 18.779038 0.000055 0.000159 -0.000179 df C 22.000661 21.982042 23.790491 0.000183 0.000218 -0.000074 df C 31.571604 19.762115 20.139110 -0.000295 -0.000003 0.000094 df C 28.123919 8.276794 18.861109 0.000076 0.000145 0.000315 df C 27.788239 9.776470 6.486009 -0.000099 0.000190 -0.000111 df C 32.961803 20.519849 7.880643 0.000425 0.000066 -0.000077 df C 19.439318 14.407578 2.783991 -0.000168 -0.000017 -0.000029 df C 20.333469 3.718555 8.007076 -0.000111 -0.000017 0.000354 df C 22.245382 4.083148 18.569806 0.000348 0.000109 -0.000023 df C 19.774223 14.489237 23.742487 0.000007 -0.000326 -0.000014 df H 5.812596 14.455314 4.992793 0.000030 0.000029 0.000009 df H 6.215012 17.785067 5.575615 -0.000002 -0.000044 -0.000069 df H 6.167657 15.612098 8.170735 0.000050 0.000037 0.000003 df H 11.875239 5.617489 6.218663 -0.000070 -0.000102 -0.000017 df H 14.145635 4.234061 8.313285 -0.000142 0.000000 0.000024 df H 15.018095 6.901315 6.384617 -0.000060 0.000052 -0.000004 df H 6.008809 17.286723 19.609706 0.000004 0.000001 -0.000023 df H 4.146411 14.443137 19.600802 0.000001 -0.000005 0.000035 df H 3.321110 16.999266 17.538741 -0.000109 -0.000195 -0.000023 df H 14.936020 6.520908 20.570365 -0.000037 0.000015 0.000022 df H 12.864097 6.920988 17.926309 0.000020 -0.000017 -0.000012 df H 11.579533 6.766905 21.071714 -0.000021 -0.000025 -0.000023 df H 4.052402 23.186599 20.247911 -0.000071 -0.000115 0.000069 df H 3.812193 21.263521 17.461907 0.000018 -0.000020 -0.000001 df H 2.889395 24.524568 17.352155 -0.000009 -0.000060 0.000117 df H 3.264536 25.166603 8.347072 -0.000132 -0.000207 -0.000337 df H 5.305522 25.569595 5.667584 -0.000224 -0.000057 -0.000095 df H 6.042478 27.096627 8.611059 -0.000188 -0.000112 0.000218 df H 14.355638 19.002022 3.507734 0.000095 0.000005 -0.000031 df H 16.945296 20.599299 1.997902 0.000028 -0.000061 0.000038 df H 13.756757 21.418936 1.195177 0.000101 0.000072 -0.000025 df H 15.067432 21.970561 22.839610 0.000135 -0.000062 -0.000032 df H 15.981401 19.066535 24.346327 0.000146 0.000038 -0.000029 df H 13.024657 20.529041 25.141830 0.000039 -0.000004 0.000026 df H 11.711942 31.221922 20.975364 -0.000015 0.000108 -0.000056 df H 9.862216 28.452884 20.282551 0.000096 0.000034 0.000103 df H 11.466983 30.081422 17.783674 0.000121 0.000165 0.000042 df H 22.352750 33.689615 20.078747 0.000005 0.000041 -0.000012 df H 25.005034 33.082692 18.064706 -0.000072 0.000014 0.000009 df H 23.787911 30.606270 20.056310 -0.000114 0.000008 0.000067 df H 22.532790 31.673348 8.586739 -0.000008 -0.000027 -0.000034 df H 21.821260 32.672621 5.416363 0.000061 -0.000006 -0.000055 df H 24.468642 30.624591 6.018423 -0.000024 0.000025 -0.000102 df H 8.697582 30.504226 8.435246 0.000061 0.000140 -0.000008 df H 10.575827 28.479008 6.445929 0.000068 0.000063 -0.000025 df H 11.052935 31.844887 6.404986 0.000043 0.000039 -0.000085 df H 21.556976 19.927921 2.184821 -0.000053 -0.000023 -0.000007 df H 23.921102 22.197869 1.323039 0.000028 -0.000092 -0.000004 df H 21.535760 23.016348 3.602125 -0.000108 -0.000085 -0.000016 df H 31.653083 27.706177 6.213128 0.000124 0.000049 -0.000056 df H 32.469803 25.827473 8.917930 0.000019 -0.000106 -0.000020 df H 32.372713 29.206983 9.172880 0.000107 -0.000029 0.000149 df H 28.526208 30.706643 17.979637 -0.000033 -0.000033 0.000018 df H 31.780940 29.766053 18.110609 0.000031 -0.000014 0.000095 df H 29.803803 29.429197 20.849814 -0.000129 0.000088 0.000041 df H 20.225686 21.277111 24.598364 -0.000003 -0.000121 -0.000001 df H 23.100645 22.943080 25.262178 -0.000059 0.000006 0.000032 df H 23.099181 20.417223 22.994972 -0.000093 -0.000072 0.000016 df H 31.501605 21.740694 20.752922 -0.000019 -0.000029 -0.000054 df H 32.133401 19.679582 18.148075 0.000059 -0.000024 -0.000013 df H 32.913020 18.695641 21.307490 0.000087 -0.000005 -0.000000 df H 28.029771 6.409732 17.962077 -0.000021 -0.000108 -0.000035 df H 26.402410 8.630851 19.961080 -0.000052 -0.000090 -0.000106 df H 29.790455 8.364969 20.092458 -0.000023 0.000000 -0.000056 df H 28.280483 9.449414 8.470323 0.000025 0.000022 0.000007 df H 29.485577 9.676439 5.298634 -0.000019 -0.000001 -0.000037 df H 26.399843 8.363924 5.874360 0.000010 -0.000047 0.000010 df H 34.181207 21.942841 8.768972 -0.000027 -0.000044 -0.000006 df H 31.485885 21.440255 6.752889 -0.000042 0.000052 0.000002 df H 34.106836 19.279627 6.675858 -0.000207 -0.000040 -0.000133 df H 21.313778 14.769260 3.587469 0.000054 -0.000024 -0.000038 df H 18.628638 16.158947 2.026648 0.000064 0.000054 0.000025 df H 19.578054 12.990110 1.276364 0.000065 -0.000006 0.000013 df H 18.361035 3.705635 8.620655 -0.000078 0.000019 -0.000034 df H 21.362899 2.148153 8.886981 0.000063 -0.000026 -0.000148 df H 20.437521 3.559624 5.941677 -0.000105 -0.000099 -0.000082 df H 24.145339 4.580996 17.932124 -0.000061 -0.000033 -0.000107 df H 21.685323 2.252386 17.772541 -0.000054 -0.000063 0.000146 df H 22.186597 3.995987 20.640318 0.000073 -0.000053 -0.000009 df H 19.954149 16.413312 24.491569 -0.000065 0.000084 0.000007 df H 20.091407 13.115613 25.263558 0.000058 0.000041 0.000028 df H 17.894840 14.216646 22.916702 -0.000005 0.000091 0.000014 df binding energy -20.8660123Ha -567.79332eV -13093.882kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6095127Ha Electrostatic = -1.5353409Ha Exchange-correlation = 7.3722300Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993109Ha ===================== Total DFT-D energy = -18979.0484223Ha Total Energy Binding E Time Iter Ef -18979.048422Ha -20.8660123Ha 25.2m 15 Df binding energy extrapolated to T=0K -20.8660123 Ha -567.79332 eV Evaluating last optimization step: Predicted energy change = -0.425E-04 Ha Actual energy change = -0.657E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.352197 9.749172 9.365297 2 S 6.791171 9.654721 11.209243 3 Au 8.960435 11.227759 4.653440 4 S 7.986771 12.325644 2.722433 5 Au 9.535543 12.888160 7.036568 6 Au 11.789676 14.453018 7.778209 7 Au 6.906658 13.637078 6.228193 8 Au 7.703353 8.144351 6.979670 9 Au 5.211003 9.353691 7.638752 10 Au 8.429968 5.503519 6.213160 11 Au 12.314684 11.886164 7.075618 12 Au 13.769656 10.636417 9.061593 13 Au 11.407915 13.557412 5.067465 14 Au 14.716646 10.887269 6.349908 15 Au 7.206884 11.061702 7.006313 16 S 3.610471 7.729220 8.415456 17 S 16.713696 9.841553 5.517245 18 Au 12.744418 8.965122 7.072396 19 Au 10.556853 11.491735 9.405484 20 S 11.194361 12.864314 11.299426 21 Au 11.625036 10.315947 4.684092 22 S 13.128307 10.687260 2.822529 23 Au 12.927445 6.213013 7.768718 24 S 10.868247 14.994797 3.199719 25 S 11.201441 16.619950 8.627688 26 Au 10.471420 7.068930 7.030318 27 S 15.087217 5.619288 8.640483 28 Au 12.426169 7.053142 5.062087 29 S 13.951142 6.831371 3.196768 30 S 15.034934 9.739988 10.909269 31 Au 8.602290 6.380590 8.954496 32 S 7.154328 5.732016 10.767071 33 S 6.563240 4.266061 5.314386 34 S 6.808893 15.887570 5.386798 35 Au 10.969592 8.715593 9.409117 36 S 11.788617 7.450592 11.305759 37 Au 9.501270 8.465842 4.636467 38 S 9.119829 6.997267 2.748830 39 Au 7.508939 12.996745 8.959066 40 Au 6.274272 9.432782 4.962581 41 S 5.379077 8.225672 3.077181 42 S 7.572411 14.557782 10.796857 43 Au 5.392150 6.708926 9.559396 44 Au 5.954842 6.257673 4.223255 45 Au 9.373485 15.590833 9.693173 46 Au 8.849926 15.448444 4.312895 47 Au 15.064420 7.688019 9.757239 48 Au 15.330325 8.321157 4.383132 49 Au 10.333949 5.285232 3.813237 50 S 11.604541 3.524371 4.729671 51 Au 11.043385 3.740486 7.004322 52 Au 11.178887 5.458712 10.212224 53 S 10.530224 3.398540 9.274926 54 Au 13.992424 12.593825 3.896067 55 S 14.897204 14.556917 4.831784 56 Au 14.928998 14.019409 7.122746 57 Au 13.253007 13.346888 10.267030 58 S 15.400539 13.814240 9.419916 59 Au 5.872914 12.159912 3.738821 60 S 3.684968 11.931020 4.583974 61 Au 4.083701 12.253648 6.884856 62 Au 5.380329 11.182273 10.107725 63 S 3.930377 12.789075 9.174737 64 Au 9.993684 9.995208 7.023280 65 C 3.560827 8.400789 3.278134 66 C 7.138247 3.178750 3.948235 67 C 2.589541 8.461648 9.757564 68 C 6.973850 3.917854 10.538548 69 C 2.228223 12.254846 9.620522 70 C 2.768202 13.447474 4.092558 71 C 7.945275 11.007338 1.440780 72 C 7.614031 10.676995 12.498975 73 C 6.115079 15.629071 10.466230 74 C 12.328827 17.072194 10.006138 75 C 11.927361 16.468961 3.488044 76 C 5.591316 15.986509 4.014017 77 C 12.028912 11.373621 1.517969 78 C 16.677753 14.575720 4.379651 79 C 15.802712 15.531731 9.937439 80 C 11.642249 11.632396 12.589386 81 C 16.706973 10.457661 10.657158 82 C 14.882537 4.379891 9.980869 83 C 14.704903 5.173485 3.432248 84 C 17.442635 10.858637 4.170257 85 C 10.286844 7.624162 1.473225 86 C 10.760008 1.967775 4.237162 87 C 11.771749 2.160709 9.826718 88 C 10.464068 7.667374 12.563983 89 H 3.075894 7.649423 2.642072 90 H 3.288843 9.411452 2.950488 91 H 3.263784 8.261567 4.323767 92 H 6.284106 2.972647 3.290775 93 H 7.485548 2.240569 4.399201 94 H 7.947234 3.652019 3.378594 95 H 3.179725 9.147740 10.377009 96 H 2.194186 7.642979 10.372298 97 H 1.757456 8.995624 9.281102 98 H 7.903801 3.450716 10.885368 99 H 6.807387 3.662429 9.486194 100 H 6.127625 3.580892 11.150671 101 H 2.144439 12.269820 10.714733 102 H 2.017326 11.252171 9.240443 103 H 1.529002 12.977843 9.182365 104 H 1.727518 13.317593 4.417080 105 H 2.807561 13.530847 2.999156 106 H 3.197542 14.338917 4.556776 107 H 7.596677 10.055437 1.856213 108 H 8.967064 10.900680 1.057244 109 H 7.279762 11.334413 0.632460 110 H 7.973342 11.626320 12.086201 111 H 8.456993 10.089576 12.883521 112 H 6.892352 10.863500 13.304483 113 H 6.197693 16.521929 11.099685 114 H 5.218860 15.056618 10.733064 115 H 6.068066 15.918403 9.410715 116 H 11.828566 17.827777 10.625215 117 H 13.232094 17.506607 9.559431 118 H 12.588020 16.196140 10.613342 119 H 11.923839 16.760814 4.543906 120 H 11.547314 17.289606 2.866216 121 H 12.948248 16.205836 3.184812 122 H 4.602562 16.142141 4.463740 123 H 5.596487 15.070442 3.411039 124 H 5.848962 16.851588 3.389372 125 H 11.407460 10.545402 1.156157 126 H 12.658502 11.746607 0.700122 127 H 11.396234 12.179727 1.906162 128 H 16.750090 14.661478 3.287846 129 H 17.182280 13.667310 4.719165 130 H 17.130902 15.455670 4.854079 131 H 15.095419 16.249256 9.514414 132 H 16.817749 15.751517 9.583722 133 H 15.771493 15.573260 11.033246 134 H 10.702972 11.259362 13.016894 135 H 12.224335 12.140955 13.368169 136 H 12.223560 10.804329 12.168415 137 H 16.669931 11.504680 10.981974 138 H 17.004264 10.413986 9.603547 139 H 17.416820 9.893307 11.275438 140 H 14.832716 3.391884 9.505122 141 H 13.971554 4.567249 10.562949 142 H 15.764430 4.426551 10.632471 143 H 14.965387 5.000415 4.482302 144 H 15.603096 5.120551 2.803916 145 H 13.970195 4.425998 3.108577 146 H 18.087916 11.611652 4.640340 147 H 16.661613 11.345694 3.573475 148 H 18.048560 10.202339 3.532712 149 H 11.278765 7.815556 1.898407 150 H 9.857851 8.550947 1.072456 151 H 10.360260 6.874070 0.675423 152 H 9.716241 1.960937 4.561854 153 H 11.304759 1.136753 4.702788 154 H 10.815070 1.883672 3.144200 155 H 12.777163 2.424159 9.489271 156 H 11.475379 1.191911 9.404824 157 H 11.740641 2.114585 10.922386 158 H 10.559281 8.685551 12.960380 159 H 10.631915 6.940484 13.368899 160 H 9.469542 7.523125 12.126997 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.399E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.258388 Norm of Displacement of Cartesian Coordinates: 0.156903 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 59 -18979.0484223 -0.0000657 0.000472 0.032013 Step 59 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.656656E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.471692E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.320130E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649004Ha -20.4665944Ha 1.52E-02 25.2m 1 Ef -18978.641750Ha -20.4593404Ha 1.18E-02 25.2m 2 Ef -18978.649914Ha -20.4675035Ha 2.44E-03 25.3m 3 Ef -18978.649273Ha -20.4668629Ha 1.17E-03 25.3m 4 Ef -18978.649187Ha -20.4667766Ha 8.29E-04 25.3m 5 Ef -18978.649149Ha -20.4667394Ha 5.62E-04 25.3m 6 Ef -18978.649149Ha -20.4667390Ha 9.08E-05 25.3m 7 Ef -18978.649170Ha -20.4667595Ha 3.86E-05 25.4m 8 Ef -18978.649174Ha -20.4667638Ha 1.84E-05 25.4m 9 Ef -18978.649175Ha -20.4667652Ha 1.10E-05 25.4m 10 Ef -18978.649176Ha -20.4667660Ha 6.63E-06 25.4m 11 Ef -18978.649177Ha -20.4667671Ha 2.33E-06 25.5m 12 Ef -18978.649178Ha -20.4667676Ha 1.02E-06 25.5m 13 Ef -18978.649178Ha -20.4667677Ha 6.12E-07 25.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16573Ha -4.510eV Energy of Lowest Unoccupied Molecular Orbital: -0.11451Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.780914 18.423935 17.698399 0.000160 0.001253 0.000379 df S 12.835232 18.255563 21.185954 0.000069 -0.000591 -0.000469 df Au 16.932649 21.216933 8.790048 -0.000938 -0.001554 0.000002 df S 15.091914 23.289130 5.141516 0.000569 0.000854 0.000193 df Au 18.019635 24.355299 13.294852 0.000104 -0.000141 0.000460 df Au 22.281862 27.309486 14.693706 -0.001272 -0.002174 0.001305 df Au 13.053716 25.769725 11.763771 0.002043 -0.002303 -0.001248 df Au 14.556945 15.389439 13.191581 -0.000287 0.000028 -0.000396 df Au 9.848989 17.677493 14.430921 0.003034 0.001082 0.001370 df Au 15.929877 10.398835 11.746591 0.002174 0.004321 -0.001303 df Au 23.271142 22.457777 13.369380 0.001005 -0.000465 -0.000220 df Au 26.021490 20.101120 17.123523 0.003090 0.000668 0.001475 df Au 21.560471 25.614457 9.574122 0.001103 0.002773 -0.001575 df Au 27.811769 20.570206 11.999266 -0.003993 -0.000393 -0.001602 df Au 13.620421 20.904284 13.238785 -0.000014 -0.000045 0.000319 df S 6.823151 14.607253 15.898828 0.000056 0.000030 -0.000041 df S 31.590975 18.597394 10.429036 -0.000266 -0.000166 0.000232 df Au 24.082070 16.940391 13.366297 -0.000071 0.000027 0.000010 df Au 19.946723 21.718673 17.773050 0.000762 -0.001029 -0.000180 df S 21.155449 24.307301 21.355102 -0.000615 0.000500 0.000030 df Au 21.966541 19.488943 8.850118 -0.000577 0.001585 -0.000211 df S 24.803622 20.190641 5.328408 0.000773 -0.001011 0.000530 df Au 24.429736 11.740271 14.686261 -0.002028 0.002432 0.001192 df S 20.528919 28.329553 6.049335 -0.000066 -0.000145 0.000221 df S 21.174612 31.406266 16.298894 0.000326 0.000043 -0.000242 df Au 19.787824 13.357417 13.289115 0.000240 -0.000411 -0.000283 df S 28.511378 10.616609 16.333199 0.000120 -0.000225 -0.000026 df Au 23.483927 13.325952 9.570620 0.001960 -0.001719 -0.001049 df S 26.363801 12.914784 6.043800 0.000138 -0.000657 -0.000304 df S 28.409779 18.407839 20.617226 0.000187 0.000329 -0.000056 df Au 16.255401 12.058360 16.926927 -0.001969 -0.003619 0.002223 df S 13.518402 10.841601 20.354438 0.000176 -0.000185 -0.000462 df S 12.401805 8.065285 10.042148 -0.000581 -0.000295 0.000011 df S 12.857065 30.026400 10.180968 0.000329 -0.000243 0.000149 df Au 20.727684 16.471043 17.782434 -0.001341 -0.000423 0.000315 df S 22.266601 14.079985 21.369655 0.001079 0.000077 -0.000208 df Au 17.949464 15.996882 8.761596 0.001606 -0.000116 -0.000271 df S 17.233755 13.218687 5.194837 -0.000986 0.000171 0.000205 df Au 14.189241 24.562002 16.926338 -0.001994 0.002297 0.000879 df Au 11.859529 17.823202 9.375638 -0.002923 -0.001454 -0.001941 df S 10.172156 15.546957 5.808675 -0.000161 0.000011 0.000571 df S 14.315096 27.513792 20.397717 -0.000027 0.000024 0.000071 df Au 10.188784 12.682130 18.063719 0.000023 0.000105 -0.000108 df Au 11.257608 11.826585 7.975086 0.000485 0.000385 0.000051 df Au 17.719343 29.463830 18.312224 -0.000159 -0.000232 0.000110 df Au 16.713764 29.191819 8.152320 -0.000140 -0.000135 0.000164 df Au 28.466107 14.525674 18.446260 -0.000169 -0.000343 -0.000177 df Au 28.974226 15.730128 8.281424 -0.000039 0.000472 0.000390 df Au 19.530349 9.989219 7.212077 0.000090 -0.000113 -0.000184 df S 21.936636 6.663290 8.944125 -0.000138 0.000104 0.000375 df Au 20.867061 7.075869 13.241084 0.000189 -0.000120 -0.000236 df Au 21.120291 10.314214 19.303520 -0.000182 -0.000033 0.000095 df S 19.890078 6.423093 17.530756 -0.000084 0.000117 -0.000322 df Au 26.442911 23.789340 7.360728 -0.000554 0.000190 -0.000042 df S 28.150967 27.502157 9.127194 0.000145 -0.000315 0.000022 df Au 28.212873 26.489553 13.456536 -0.000007 0.000282 0.000181 df Au 25.042938 25.224458 19.399673 0.000087 0.000562 0.000070 df S 29.104628 26.100343 17.798425 0.000102 -0.000245 -0.000265 df Au 11.096279 22.979926 7.062940 0.000019 0.000198 -0.000176 df S 6.963642 22.539950 8.665325 -0.000126 -0.000461 0.000181 df Au 7.714717 23.153754 13.013309 -0.000035 -0.000006 0.000005 df Au 10.163497 21.134790 19.101139 -0.000495 -0.000387 0.000130 df S 7.427182 24.172657 17.338108 0.000285 0.000257 -0.000051 df Au 18.883403 18.887511 13.270914 -0.000194 0.000276 -0.000054 df C 6.734852 15.877874 6.179739 -0.000239 0.000111 -0.000166 df C 13.493735 6.004887 7.467195 0.000161 -0.000059 -0.000307 df C 4.892514 15.992912 18.433501 0.000127 0.000106 0.000306 df C 13.176050 7.411845 19.935792 -0.000125 0.000013 0.000160 df C 4.209246 23.172855 18.185201 -0.000108 -0.000132 -0.000134 df C 5.222964 25.398018 7.731219 0.000623 0.000780 0.000281 df C 15.016563 20.798193 2.718929 -0.000419 -0.000086 -0.000216 df C 14.392337 20.192087 23.620137 -0.000018 0.000252 0.000281 df C 11.562565 29.542536 19.779187 -0.000208 -0.000145 -0.000092 df C 23.304883 32.259941 18.903457 0.000088 -0.000051 0.000059 df C 22.531082 31.116904 6.590925 0.000039 0.000346 0.000146 df C 10.554276 30.209223 7.586107 -0.000134 0.000082 -0.000262 df C 22.725496 21.492176 2.863219 -0.000145 0.000438 -0.000447 df C 31.514473 27.548144 8.267548 0.000237 -0.000165 -0.000041 df C 29.875797 29.342295 18.777515 0.000008 0.000151 -0.000213 df C 22.005578 21.974450 23.789940 0.000412 0.000009 0.000443 df C 31.573059 19.756685 20.137564 -0.000090 -0.000184 0.000044 df C 28.122521 8.270220 18.860578 0.000184 0.000134 0.000104 df C 27.792588 9.782094 6.482491 -0.000001 0.000014 -0.000046 df C 32.971240 20.523503 7.887567 0.000501 -0.000027 -0.000277 df C 19.440169 14.400227 2.785426 -0.000116 -0.000256 0.000176 df C 20.347202 3.719947 8.009733 -0.000146 -0.000018 0.000448 df C 22.229209 4.077707 18.576237 0.000540 0.000100 -0.000016 df C 19.760678 14.493688 23.745611 -0.000223 -0.000150 0.000298 df H 5.821749 14.459741 4.973236 0.000040 -0.000020 0.000053 df H 6.224121 17.789579 5.563691 0.000055 -0.000008 -0.000020 df H 6.168083 15.610956 8.153647 0.000023 0.000010 -0.000004 df H 11.879655 5.604248 6.228314 -0.000065 -0.000085 0.000023 df H 14.159960 4.238465 8.325492 -0.000013 0.000012 0.000033 df H 15.018800 6.900813 6.386617 0.000012 0.000031 0.000024 df H 6.008823 17.285606 19.607148 -0.000032 0.000070 -0.000116 df H 4.136816 14.446517 19.590294 -0.000035 -0.000010 -0.000039 df H 3.326028 17.009269 17.530625 -0.000129 -0.000120 -0.000037 df H 14.931581 6.530299 20.597891 -0.000002 -0.000003 -0.000027 df H 12.866908 6.922387 17.947832 0.000096 -0.000019 -0.000041 df H 11.573502 6.780943 21.090707 -0.000015 0.000017 -0.000060 df H 4.049412 23.218612 20.252521 -0.000071 -0.000101 0.000061 df H 3.808318 21.272991 17.481960 0.000025 -0.000068 -0.000006 df H 2.890376 24.534852 17.346098 -0.000007 -0.000028 0.000107 df H 3.256704 25.148073 8.344568 -0.000210 -0.000238 -0.000402 df H 5.294720 25.547879 5.664406 -0.000293 -0.000160 -0.000080 df H 6.029091 27.087618 8.603369 -0.000207 -0.000155 0.000231 df H 14.347201 19.002097 3.501538 0.000139 0.000012 0.000043 df H 16.951035 20.588569 2.006298 0.000013 -0.000086 0.000071 df H 13.772045 21.422042 1.183293 0.000213 0.000125 -0.000019 df H 15.062812 21.988358 22.838827 0.000030 -0.000081 -0.000040 df H 15.989123 19.084562 24.341297 0.000049 0.000009 -0.000070 df H 13.030709 20.538482 25.145655 0.000018 -0.000038 0.000019 df H 11.717736 31.222144 20.987072 0.000013 0.000057 -0.000037 df H 9.867418 28.458205 20.273525 0.000046 0.000006 0.000049 df H 11.477490 30.100231 17.787460 0.000082 0.000138 0.000037 df H 22.357764 33.683041 20.077551 0.000023 0.000033 -0.000032 df H 25.009273 33.087166 18.059645 -0.000018 0.000035 0.000011 df H 23.801212 30.603126 20.046226 -0.000037 0.000003 0.000030 df H 22.523682 31.669784 8.585831 0.000025 -0.000091 -0.000009 df H 21.813359 32.665402 5.412858 0.000056 -0.000065 -0.000071 df H 24.460659 30.617831 6.020355 0.000010 0.000003 -0.000057 df H 8.686191 30.501503 8.437773 0.000012 -0.000006 0.000016 df H 10.562770 28.474476 6.452169 -0.000043 -0.000011 0.000083 df H 11.039799 31.841712 6.402723 0.000052 -0.000029 -0.000014 df H 21.553224 19.927050 2.176570 -0.000010 0.000002 0.000035 df H 23.916336 22.201325 1.320828 0.000037 -0.000119 0.000047 df H 21.529478 23.012269 3.602297 -0.000047 -0.000128 0.000063 df H 31.645319 27.725239 6.205287 0.000064 0.000183 -0.000019 df H 32.472194 25.829936 8.897564 -0.000049 -0.000054 0.000020 df H 32.368174 29.208155 9.171726 0.000065 -0.000007 0.000117 df H 28.538952 30.702782 17.986408 -0.000003 -0.000063 0.000014 df H 31.791736 29.753614 18.100547 0.000003 -0.000044 0.000108 df H 29.827779 29.416570 20.848686 -0.000074 0.000043 0.000045 df H 20.230295 21.268707 24.596040 -0.000008 -0.000125 -0.000100 df H 23.106446 22.933995 25.261373 -0.000139 0.000036 -0.000036 df H 23.101277 20.411450 22.987531 -0.000200 -0.000064 -0.000089 df H 31.507295 21.737189 20.746410 -0.000004 0.000045 -0.000088 df H 32.133541 19.669487 18.146444 0.000015 0.000050 -0.000006 df H 32.911584 18.690081 21.308768 0.000023 0.000027 0.000032 df H 28.020583 6.405533 17.957709 -0.000053 -0.000053 -0.000014 df H 26.403941 8.626756 19.964539 -0.000076 -0.000076 -0.000085 df H 29.790705 8.351093 20.090272 -0.000033 0.000011 -0.000010 df H 28.287370 9.453040 8.465768 0.000011 0.000042 0.000004 df H 29.487897 9.685785 5.291940 -0.000038 0.000012 -0.000061 df H 26.403972 8.370242 5.870074 0.000008 0.000015 -0.000017 df H 34.188467 21.946219 8.779544 -0.000038 -0.000002 -0.000012 df H 31.495930 21.445416 6.760319 -0.000047 0.000114 0.000070 df H 34.118471 19.285297 6.683224 -0.000220 -0.000013 -0.000044 df H 21.314708 14.762256 3.588504 0.000029 0.000049 -0.000019 df H 18.630989 16.151899 2.026370 0.000056 0.000095 -0.000024 df H 19.576324 12.982631 1.277650 -0.000039 0.000025 -0.000024 df H 18.375555 3.700914 8.625208 -0.000033 0.000047 -0.000054 df H 21.382534 2.150355 8.883998 0.000108 -0.000014 -0.000203 df H 20.449455 3.566600 5.943826 -0.000083 -0.000072 -0.000082 df H 24.131584 4.571113 17.942659 -0.000104 -0.000030 -0.000133 df H 21.665024 2.248913 17.777326 -0.000109 -0.000072 0.000191 df H 22.164051 3.988962 20.646552 -0.000024 -0.000088 0.000002 df H 19.938393 16.420340 24.487474 -0.000022 0.000020 -0.000040 df H 20.080899 13.125546 25.270857 0.000101 0.000057 -0.000004 df H 17.882829 14.214503 22.918743 0.000031 0.000049 -0.000038 df binding energy -20.8660721Ha -567.79495eV -13093.919kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5791649Ha Electrostatic = -1.5646923Ha Exchange-correlation = 7.3711672Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993044Ha ===================== Total DFT-D energy = -18979.0484822Ha Total Energy Binding E Time Iter Ef -18979.048482Ha -20.8660721Ha 25.6m 15 Df binding energy extrapolated to T=0K -20.8660721 Ha -567.79495 eV Evaluating last optimization step: Predicted energy change = -0.399E-04 Ha Actual energy change = -0.599E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350900 9.749526 9.365589 2 S 6.792112 9.660428 11.211124 3 Au 8.960372 11.227518 4.651493 4 S 7.986297 12.324077 2.720773 5 Au 9.535580 12.888269 7.035333 6 Au 11.791054 14.451558 7.775574 7 Au 6.907729 13.636751 6.225120 8 Au 7.703203 8.143740 6.980684 9 Au 5.211861 9.354526 7.636514 10 Au 8.429728 5.502827 6.216029 11 Au 12.314558 11.884144 7.074771 12 Au 13.769979 10.637055 9.061378 13 Au 11.409310 13.554587 5.066407 14 Au 14.717354 10.885284 6.349738 15 Au 7.207617 11.062070 7.005663 16 S 3.610656 7.729825 8.413298 17 S 16.717224 9.841317 5.518808 18 Au 12.743683 8.964469 7.073140 19 Au 10.555351 11.493027 9.405093 20 S 11.194981 12.862870 11.300633 21 Au 11.624193 10.313105 4.683281 22 S 13.125512 10.684427 2.819672 23 Au 12.927659 6.212684 7.771635 24 S 10.863436 14.991354 3.201170 25 S 11.205122 16.619480 8.625003 26 Au 10.471265 7.068441 7.032297 27 S 15.087571 5.618068 8.643157 28 Au 12.427159 7.051790 5.064554 29 S 13.951123 6.834210 3.198241 30 S 15.033808 9.741009 10.910166 31 Au 8.601988 6.381009 8.957344 32 S 7.153630 5.737128 10.771105 33 S 6.562752 4.267965 5.314076 34 S 6.803666 15.889286 5.387536 35 Au 10.968618 8.716100 9.410059 36 S 11.782978 7.450807 11.308334 37 Au 9.498447 8.465186 4.636437 38 S 9.119711 6.995028 2.748989 39 Au 7.508623 12.997652 8.957032 40 Au 6.275793 9.431633 4.961374 41 S 5.382873 8.227095 3.073818 42 S 7.575223 14.559672 10.794007 43 Au 5.391672 6.711094 9.558908 44 Au 5.957270 6.258359 4.220234 45 Au 9.376673 15.591587 9.690412 46 Au 8.844543 15.447645 4.314022 47 Au 15.063615 7.686656 9.761340 48 Au 15.332500 8.324025 4.382341 49 Au 10.335016 5.286067 3.816467 50 S 11.608368 3.526061 4.733027 51 Au 11.042373 3.744389 7.006880 52 Au 11.176377 5.458047 10.214983 53 S 10.525376 3.398954 9.276877 54 Au 13.992986 12.588777 3.895130 55 S 14.896850 14.553515 4.829903 56 Au 14.929610 14.017668 7.120892 57 Au 13.252152 13.348208 10.265865 58 S 15.401506 13.811707 9.418521 59 Au 5.871898 12.160453 3.737547 60 S 3.685000 11.927628 4.585493 61 Au 4.082452 12.252439 6.886346 62 Au 5.378291 11.184049 10.107887 63 S 3.930295 12.791619 9.174932 64 Au 9.992667 9.994841 7.022665 65 C 3.563930 8.402209 3.270177 66 C 7.140577 3.177650 3.951469 67 C 2.589007 8.463085 9.754588 68 C 6.972465 3.922180 10.549567 69 C 2.227437 12.262547 9.623194 70 C 2.763874 13.440052 4.091185 71 C 7.946423 11.005930 1.438796 72 C 7.616097 10.685192 12.499238 73 C 6.118646 15.633237 10.466695 74 C 12.332413 17.071226 10.003278 75 C 11.922935 16.466356 3.487767 76 C 5.585082 15.986032 4.014395 77 C 12.025815 11.373170 1.515150 78 C 16.676741 14.577850 4.374998 79 C 15.809591 15.527274 9.936633 80 C 11.644850 11.628378 12.589094 81 C 16.707743 10.454787 10.656340 82 C 14.881797 4.376412 9.980588 83 C 14.707204 5.176461 3.430386 84 C 17.447629 10.860570 4.173921 85 C 10.287295 7.620272 1.473984 86 C 10.767275 1.968511 4.238568 87 C 11.763191 2.157829 9.830121 88 C 10.456900 7.669729 12.565636 89 H 3.080737 7.651765 2.631723 90 H 3.293663 9.413840 2.944178 91 H 3.264009 8.260962 4.314724 92 H 6.286443 2.965641 3.295882 93 H 7.493128 2.242899 4.405661 94 H 7.947607 3.651753 3.379652 95 H 3.179732 9.147149 10.375656 96 H 2.189109 7.644767 10.366737 97 H 1.760058 9.000917 9.276807 98 H 7.901452 3.455685 10.899934 99 H 6.808875 3.663169 9.497583 100 H 6.124433 3.588321 11.160721 101 H 2.142856 12.286761 10.717173 102 H 2.015275 11.257182 9.251055 103 H 1.529521 12.983285 9.179160 104 H 1.723373 13.307787 4.415755 105 H 2.801845 13.519355 2.997475 106 H 3.190457 14.334150 4.552707 107 H 7.592212 10.055477 1.852934 108 H 8.970101 10.895002 1.061687 109 H 7.287852 11.336056 0.626171 110 H 7.970897 11.635738 12.085787 111 H 8.461079 10.099115 12.880860 112 H 6.895554 10.868497 13.306507 113 H 6.200759 16.522047 11.105880 114 H 5.221613 15.059434 10.728287 115 H 6.073626 15.928356 9.412718 116 H 11.831219 17.824298 10.624582 117 H 13.234337 17.508974 9.556753 118 H 12.595059 16.194477 10.608006 119 H 11.919019 16.758928 4.543426 120 H 11.543132 17.285786 2.864361 121 H 12.944023 16.202259 3.185835 122 H 4.596534 16.140700 4.465077 123 H 5.589577 15.068044 3.414341 124 H 5.842010 16.849908 3.388175 125 H 11.405475 10.544941 1.151792 126 H 12.655980 11.748435 0.698952 127 H 11.392909 12.177568 1.906253 128 H 16.745982 14.671565 3.283697 129 H 17.183545 13.668614 4.708388 130 H 17.128500 15.456290 4.853468 131 H 15.102163 16.247213 9.517997 132 H 16.823462 15.744935 9.578397 133 H 15.784181 15.566578 11.032649 134 H 10.705411 11.254915 13.015664 135 H 12.227405 12.136147 13.367743 136 H 12.224669 10.801274 12.164478 137 H 16.672943 11.502825 10.978528 138 H 17.004338 10.408645 9.602684 139 H 17.416060 9.890365 11.276114 140 H 14.827854 3.389662 9.502811 141 H 13.972364 4.565083 10.564779 142 H 15.764562 4.419208 10.631314 143 H 14.969031 5.002333 4.479891 144 H 15.604323 5.125497 2.800374 145 H 13.972380 4.429341 3.106310 146 H 18.091757 11.613439 4.645934 147 H 16.666928 11.348426 3.577407 148 H 18.054717 10.205340 3.536610 149 H 11.279258 7.811850 1.898955 150 H 9.859095 8.547217 1.072309 151 H 10.359345 6.870112 0.676103 152 H 9.723925 1.958440 4.564264 153 H 11.315150 1.137919 4.701209 154 H 10.821386 1.887363 3.145337 155 H 12.769884 2.418929 9.494846 156 H 11.464637 1.190074 9.407356 157 H 11.728711 2.110868 10.925685 158 H 10.550943 8.689270 12.958213 159 H 10.626354 6.945740 13.372762 160 H 9.463186 7.521991 12.128076 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.394E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.247172 Norm of Displacement of Cartesian Coordinates: 0.175737 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 60 -18979.0484822 -0.0000599 0.000458 0.038964 Step 60 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.598614E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.458419E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.389645E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649025Ha -20.4666145Ha 1.52E-02 25.7m 1 Ef -18978.641854Ha -20.4594437Ha 1.18E-02 25.7m 2 Ef -18978.650024Ha -20.4676137Ha 2.45E-03 25.7m 3 Ef -18978.649373Ha -20.4669625Ha 1.17E-03 25.7m 4 Ef -18978.649286Ha -20.4668764Ha 8.29E-04 25.7m 5 Ef -18978.649249Ha -20.4668385Ha 5.58E-04 25.8m 6 Ef -18978.649249Ha -20.4668386Ha 9.07E-05 25.8m 7 Ef -18978.649269Ha -20.4668591Ha 3.86E-05 25.8m 8 Ef -18978.649273Ha -20.4668634Ha 1.83E-05 25.8m 9 Ef -18978.649275Ha -20.4668648Ha 1.10E-05 25.8m 10 Ef -18978.649276Ha -20.4668656Ha 6.58E-06 25.9m 11 Ef -18978.649277Ha -20.4668668Ha 2.30E-06 25.9m 12 Ef -18978.649277Ha -20.4668673Ha 1.00E-06 25.9m 13 Ef -18978.649277Ha -20.4668674Ha 6.06E-07 25.9m 14 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: -0.11452Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.778677 18.424220 17.697069 0.000071 0.001153 0.000380 df S 12.837201 18.265554 21.187798 0.000109 -0.000501 -0.000494 df Au 16.933043 21.215605 8.783184 -0.000947 -0.001492 -0.000183 df S 15.089904 23.286128 5.137085 0.000630 0.000681 0.000246 df Au 18.019752 24.355128 13.290367 0.000075 -0.000048 0.000484 df Au 22.284519 27.305731 14.686699 -0.001307 -0.002283 0.001169 df Au 13.055941 25.768481 11.757393 0.002111 -0.002436 -0.001258 df Au 14.556937 15.388185 13.192506 -0.000290 0.000041 -0.000365 df Au 9.850280 17.678809 14.426604 0.003154 0.001127 0.001246 df Au 15.928154 10.395645 11.751124 0.002151 0.004262 -0.001273 df Au 23.270474 22.452932 13.365933 0.000914 -0.000337 -0.000210 df Au 26.023218 20.100723 17.120913 0.003099 0.000750 0.001431 df Au 21.563152 25.608988 9.571349 0.001171 0.002798 -0.001462 df Au 27.813444 20.564533 11.999091 -0.003999 -0.000371 -0.001557 df Au 13.621769 20.904478 13.235769 -0.000060 0.000002 0.000428 df S 6.822550 14.608430 15.894304 0.000014 -0.000012 -0.000011 df S 31.600775 18.595944 10.436640 -0.000107 -0.000258 0.000203 df Au 24.080979 16.937043 13.365966 -0.000057 -0.000093 -0.000054 df Au 19.944924 21.720109 17.770599 0.000761 -0.000936 -0.000113 df S 21.157882 24.303497 21.354355 -0.000617 0.000496 -0.000087 df Au 21.965530 19.482220 8.845820 -0.000600 0.001552 -0.000185 df S 24.801682 20.185075 5.322180 0.000750 -0.000988 0.000485 df Au 24.429498 11.737965 14.690422 -0.001987 0.002399 0.001168 df S 20.517725 28.324430 6.052517 0.000001 -0.000269 0.000174 df S 21.181050 31.405298 16.290250 0.000316 0.000080 -0.000071 df Au 19.786497 13.354809 13.291184 0.000164 -0.000433 -0.000222 df S 28.511264 10.615820 16.338615 0.000168 -0.000381 0.000068 df Au 23.485247 13.320033 9.574612 0.001983 -0.001829 -0.001048 df S 26.368522 12.919359 6.050545 0.000063 -0.000502 -0.000246 df S 28.409948 18.411049 20.617685 0.000046 0.000349 -0.000020 df Au 16.253576 12.058418 16.930015 -0.001879 -0.003632 0.002220 df S 13.516148 10.850097 20.361168 0.000277 -0.000274 -0.000384 df S 12.399508 8.068653 10.041294 -0.000571 -0.000195 -0.000103 df S 12.845368 30.030698 10.184821 0.000354 -0.000116 0.000266 df Au 20.725589 16.471041 17.782142 -0.001299 -0.000509 0.000409 df S 22.255482 14.079293 21.371663 0.000950 -0.000026 -0.000334 df Au 17.944873 15.994726 8.758838 0.001576 -0.000053 -0.000304 df S 17.234377 13.212484 5.193084 -0.000846 0.000101 0.000025 df Au 14.189592 24.563046 16.921114 -0.001973 0.002196 0.000804 df Au 11.860762 17.820263 9.373183 -0.002971 -0.001455 -0.001923 df S 10.175190 15.548370 5.802207 -0.000167 0.000085 0.000500 df S 14.322625 27.517070 20.390618 0.000010 0.000126 0.000014 df Au 10.186619 12.686483 18.063381 -0.000121 0.000182 -0.000205 df Au 11.259502 11.826986 7.969452 0.000544 0.000261 0.000115 df Au 17.726122 29.465250 18.303754 -0.000127 -0.000202 0.000068 df Au 16.701430 29.191239 8.155189 -0.000258 -0.000114 0.000221 df Au 28.465449 14.525172 18.453050 -0.000108 -0.000235 -0.000122 df Au 28.981965 15.734621 8.283496 -0.000055 0.000502 0.000286 df Au 19.533032 9.991061 7.219164 0.000002 0.000111 -0.000115 df S 21.945139 6.667184 8.951048 -0.000120 -0.000193 0.000233 df Au 20.863850 7.083687 13.246418 0.000156 0.000172 -0.000204 df Au 21.113477 10.312356 19.306716 -0.000105 -0.000000 0.000020 df S 19.878075 6.422937 17.534344 -0.000079 -0.000005 -0.000188 df Au 26.444006 23.780291 7.359433 -0.000504 0.000077 0.000045 df S 28.147365 27.496908 9.124767 0.000295 -0.000248 0.000086 df Au 28.213617 26.485040 13.453274 -0.000133 0.000280 0.000033 df Au 25.043351 25.224026 19.396594 -0.000089 0.000589 0.000071 df S 29.108277 26.092610 17.795450 0.000310 -0.000131 -0.000196 df Au 11.093788 22.978530 7.059619 -0.000057 0.000288 -0.000205 df S 6.964685 22.531614 8.669690 -0.000211 -0.000240 0.000251 df Au 7.715044 23.150536 13.016603 0.000017 -0.000058 0.000105 df Au 10.161150 21.139633 19.101903 -0.000651 -0.000370 0.000037 df S 7.429303 24.178517 17.337920 0.000256 0.000158 -0.000069 df Au 18.881904 18.885940 13.267404 -0.000236 0.000250 -0.000107 df C 6.737613 15.878356 6.172194 -0.000238 0.000111 -0.000200 df C 13.494717 6.003352 7.472497 -0.000101 -0.000091 -0.000256 df C 4.891066 15.997182 18.426381 0.000126 -0.000110 0.000425 df C 13.171635 7.419349 19.952645 -0.000182 -0.000021 0.000250 df C 4.210027 23.191779 18.191996 -0.000033 -0.000128 -0.000057 df C 5.213385 25.379153 7.728566 0.000574 0.000523 0.000197 df C 15.018393 20.796121 2.713916 -0.000330 -0.000051 -0.000290 df C 14.395067 20.204148 23.620830 0.000308 0.000346 0.000391 df C 11.571193 29.549760 19.780397 -0.000099 0.000045 -0.000001 df C 23.312339 32.258289 18.893118 -0.000169 -0.000063 0.000026 df C 22.519970 31.112765 6.592422 0.000065 0.000462 0.000050 df C 10.539524 30.210887 7.591288 -0.000073 0.000376 -0.000517 df C 22.724640 21.491303 2.857290 -0.000343 0.000357 -0.000682 df C 31.507972 27.556601 8.256114 0.000374 -0.000246 -0.000075 df C 29.891568 29.329794 18.778483 -0.000046 0.000071 -0.000117 df C 22.011892 21.967966 23.787280 0.000483 -0.000215 0.000763 df C 31.576961 19.752424 20.134530 0.000128 -0.000279 -0.000024 df C 28.120443 8.265127 18.860295 0.000217 0.000091 -0.000139 df C 27.799634 9.786517 6.487975 0.000090 -0.000153 0.000040 df C 32.982918 20.529111 7.902042 0.000394 -0.000106 -0.000369 df C 19.441257 14.393474 2.785091 -0.000045 -0.000380 0.000331 df C 20.364661 3.722161 8.009117 -0.000106 -0.000010 0.000347 df C 22.209144 4.071760 18.583725 0.000509 0.000039 0.000012 df C 19.746431 14.499032 23.744211 -0.000362 0.000082 0.000468 df H 5.825114 14.462568 4.962413 0.000032 -0.000056 0.000075 df H 6.227717 17.791939 5.561168 0.000085 0.000026 0.000027 df H 6.169515 15.606901 8.145115 -0.000013 -0.000000 -0.000013 df H 11.879661 5.591694 6.238605 -0.000031 -0.000023 0.000052 df H 14.172604 4.243411 8.335244 0.000117 0.000025 0.000014 df H 15.014300 6.901279 6.385703 0.000063 0.000008 0.000031 df H 6.009790 17.283307 19.604908 -0.000059 0.000132 -0.000175 df H 4.124150 14.452351 19.577671 -0.000022 -0.000007 -0.000078 df H 3.333109 17.024479 17.521076 -0.000108 -0.000018 -0.000039 df H 14.925409 6.537940 20.619779 0.000025 -0.000026 -0.000049 df H 12.865799 6.925015 17.965332 0.000135 -0.000008 -0.000057 df H 11.566362 6.793652 21.106408 -0.000014 0.000052 -0.000084 df H 4.050088 23.257577 20.258627 -0.000040 -0.000065 0.000023 df H 3.804345 21.286602 17.506158 0.000010 -0.000094 -0.000024 df H 2.894122 24.549210 17.340578 -0.000013 -0.000012 0.000071 df H 3.249388 25.127625 8.348521 -0.000233 -0.000215 -0.000338 df H 5.281000 25.519731 5.661196 -0.000190 -0.000156 -0.000011 df H 6.017115 27.075375 8.590495 -0.000186 -0.000141 0.000202 df H 14.336233 19.003024 3.492832 0.000099 0.000028 0.000081 df H 16.956315 20.578029 2.013517 -0.000011 -0.000076 0.000086 df H 13.786703 21.425698 1.170221 0.000241 0.000141 -0.000022 df H 15.059033 22.003140 22.840752 -0.000090 -0.000068 -0.000018 df H 15.993708 19.097885 24.338818 -0.000069 -0.000025 -0.000082 df H 13.033719 20.544709 25.147963 -0.000012 -0.000073 0.000003 df H 11.725171 31.220839 21.000141 0.000032 -0.000018 0.000018 df H 9.874761 28.462289 20.264497 -0.000016 -0.000021 -0.000031 df H 11.488678 30.118505 17.791734 0.000026 0.000066 0.000019 df H 22.364333 33.676861 20.071857 0.000029 0.000016 -0.000038 df H 25.014045 33.090967 18.048564 0.000042 0.000041 0.000010 df H 23.815598 30.600329 20.031188 0.000053 0.000003 -0.000017 df H 22.510893 31.667129 8.586995 0.000046 -0.000109 0.000020 df H 21.802799 32.659776 5.412254 0.000024 -0.000092 -0.000054 df H 24.450331 30.612544 6.025255 0.000038 -0.000018 0.000010 df H 8.671853 30.498025 8.445935 -0.000033 -0.000137 0.000035 df H 10.548228 28.474853 6.459221 -0.000141 -0.000084 0.000159 df H 11.020836 31.843872 6.407508 0.000056 -0.000085 0.000055 df H 21.556710 19.926159 2.163884 0.000054 0.000028 0.000060 df H 23.916887 22.208758 1.319908 0.000037 -0.000092 0.000073 df H 21.526304 23.006919 3.601585 0.000044 -0.000102 0.000111 df H 31.630015 27.745219 6.194524 -0.000020 0.000251 0.000048 df H 32.473731 25.839067 8.874921 -0.000086 -0.000024 0.000028 df H 32.358339 29.215890 9.164353 0.000011 -0.000017 0.000069 df H 28.554570 30.696330 17.997751 0.000035 -0.000048 -0.000022 df H 31.804680 29.737856 18.091494 -0.000019 -0.000045 0.000087 df H 29.856262 29.397885 20.849969 -0.000024 -0.000002 0.000020 df H 20.236891 21.260565 24.592070 -0.000007 -0.000079 -0.000168 df H 23.112420 22.927894 25.258478 -0.000159 0.000061 -0.000082 df H 23.108436 20.407806 22.980915 -0.000207 -0.000011 -0.000145 df H 31.515856 21.734624 20.738882 0.000017 0.000100 -0.000095 df H 32.135998 19.659733 18.143354 -0.000026 0.000083 0.000005 df H 32.912166 18.685095 21.308482 -0.000050 0.000053 0.000058 df H 28.011012 6.402997 17.953375 -0.000050 0.000013 -0.000001 df H 26.405468 8.624330 19.969104 -0.000073 -0.000047 -0.000043 df H 29.790626 8.338714 20.087887 -0.000039 0.000027 0.000042 df H 28.292768 9.456336 8.471388 -0.000013 0.000041 -0.000005 df H 29.495484 9.691980 5.298125 -0.000043 0.000017 -0.000069 df H 26.411276 8.375551 5.873208 0.000001 0.000074 -0.000036 df H 34.192870 21.954588 8.799834 -0.000007 0.000029 -0.000021 df H 31.508674 21.448270 6.771389 -0.000037 0.000127 0.000120 df H 34.139155 19.296192 6.700898 -0.000183 0.000026 0.000044 df H 21.315528 14.756405 3.588215 -0.000005 0.000090 0.000002 df H 18.631745 16.144915 2.025460 0.000031 0.000094 -0.000062 df H 19.575987 12.976447 1.276625 -0.000135 0.000056 -0.000056 df H 18.392942 3.696075 8.623938 0.000014 0.000039 -0.000027 df H 21.403930 2.153483 8.880282 0.000103 0.000004 -0.000178 df H 20.468621 3.575554 5.943014 -0.000055 0.000002 -0.000040 df H 24.115139 4.562647 17.958694 -0.000097 -0.000032 -0.000131 df H 21.644533 2.245536 17.779388 -0.000122 -0.000048 0.000179 df H 22.135056 3.980108 20.653644 -0.000065 -0.000050 -0.000000 df H 19.923718 16.427623 24.480073 0.000030 -0.000051 -0.000075 df H 20.066468 13.135252 25.273380 0.000110 0.000052 -0.000028 df H 17.870007 14.215369 22.915779 0.000058 -0.000022 -0.000068 df binding energy -20.8661290Ha -567.79650eV -13093.955kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5515430Ha Electrostatic = -1.5920355Ha Exchange-correlation = 7.3707887Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992616Ha ===================== Total DFT-D energy = -18979.0485391Ha Total Energy Binding E Time Iter Ef -18979.048539Ha -20.8661290Ha 26.0m 15 Df binding energy extrapolated to T=0K -20.8661290 Ha -567.79650 eV Evaluating last optimization step: Predicted energy change = -0.394E-04 Ha Actual energy change = -0.569E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.349716 9.749678 9.364886 2 S 6.793154 9.665715 11.212100 3 Au 8.960581 11.226814 4.647861 4 S 7.985233 12.322488 2.718429 5 Au 9.535642 12.888179 7.032959 6 Au 11.792460 14.449570 7.771866 7 Au 6.908907 13.636093 6.221744 8 Au 7.703199 8.143077 6.981174 9 Au 5.212544 9.355223 7.634230 10 Au 8.428816 5.501139 6.218427 11 Au 12.314204 11.881580 7.072947 12 Au 13.770894 10.636845 9.059997 13 Au 11.410729 13.551693 5.064940 14 Au 14.718241 10.882282 6.349645 15 Au 7.208330 11.062173 7.004067 16 S 3.610338 7.730448 8.410903 17 S 16.722410 9.840550 5.522832 18 Au 12.743105 8.962697 7.072965 19 Au 10.554399 11.493787 9.403796 20 S 11.196269 12.860856 11.300238 21 Au 11.623658 10.309547 4.681006 22 S 13.124485 10.681482 2.816376 23 Au 12.927534 6.211464 7.773837 24 S 10.857513 14.988643 3.202854 25 S 11.208529 16.618968 8.620429 26 Au 10.470563 7.067060 7.033392 27 S 15.087511 5.617650 8.646023 28 Au 12.427858 7.048658 5.066667 29 S 13.953621 6.836630 3.201811 30 S 15.033897 9.742708 10.910409 31 Au 8.601022 6.381040 8.958978 32 S 7.152438 5.741624 10.774666 33 S 6.561537 4.269747 5.313624 34 S 6.797476 15.891561 5.389575 35 Au 10.967509 8.716099 9.409904 36 S 11.777094 7.450441 11.309397 37 Au 9.496018 8.464045 4.634978 38 S 9.120040 6.991745 2.748062 39 Au 7.508809 12.998204 8.954268 40 Au 6.276445 9.430077 4.960075 41 S 5.384479 8.227843 3.070396 42 S 7.579207 14.561406 10.790251 43 Au 5.390527 6.713398 9.558729 44 Au 5.958272 6.258572 4.217253 45 Au 9.380260 15.592339 9.685929 46 Au 8.838016 15.447338 4.315540 47 Au 15.063267 7.686390 9.764934 48 Au 15.336595 8.326403 4.383437 49 Au 10.336436 5.287042 3.820217 50 S 11.612868 3.528122 4.736691 51 Au 11.040674 3.748526 7.009703 52 Au 11.172771 5.457064 10.216674 53 S 10.519024 3.398872 9.278775 54 Au 13.993565 12.583988 3.894444 55 S 14.894944 14.550737 4.828619 56 Au 14.930003 14.015280 7.119166 57 Au 13.252371 13.347980 10.264236 58 S 15.403437 13.807615 9.416947 59 Au 5.870580 12.159715 3.735790 60 S 3.685552 11.923217 4.587802 61 Au 4.082625 12.250736 6.888090 62 Au 5.377049 11.186612 10.108292 63 S 3.931418 12.794720 9.174832 64 Au 9.991873 9.994009 7.020808 65 C 3.565391 8.402464 3.266185 66 C 7.141097 3.176837 3.954275 67 C 2.588241 8.465344 9.750821 68 C 6.970129 3.926151 10.558485 69 C 2.227851 12.272561 9.626790 70 C 2.758804 13.430069 4.089781 71 C 7.947391 11.004834 1.436142 72 C 7.617541 10.691575 12.499605 73 C 6.123211 15.637060 10.467335 74 C 12.336359 17.070351 9.997808 75 C 11.917055 16.464166 3.488559 76 C 5.577276 15.986913 4.017136 77 C 12.025362 11.372708 1.512013 78 C 16.673301 14.582326 4.368947 79 C 15.817936 15.520658 9.937145 80 C 11.648191 11.624947 12.587686 81 C 16.709808 10.452533 10.654734 82 C 14.880697 4.373717 9.980438 83 C 14.710933 5.178802 3.433288 84 C 17.453808 10.863537 4.181581 85 C 10.287870 7.616699 1.473807 86 C 10.776515 1.969683 4.238242 87 C 11.752573 2.154682 9.834084 88 C 10.449361 7.672557 12.564895 89 H 3.082518 7.653261 2.625996 90 H 3.295566 9.415089 2.942843 91 H 3.264767 8.258816 4.310209 92 H 6.286446 2.958997 3.301328 93 H 7.499819 2.245516 4.410821 94 H 7.945226 3.652000 3.379169 95 H 3.180244 9.145932 10.374471 96 H 2.182406 7.647855 10.360057 97 H 1.763805 9.008966 9.271754 98 H 7.898187 3.459729 10.911517 99 H 6.808288 3.664560 9.506845 100 H 6.120655 3.595046 11.169030 101 H 2.143214 12.307380 10.720404 102 H 2.013172 11.264385 9.263860 103 H 1.531503 12.990883 9.176239 104 H 1.719502 13.296966 4.417847 105 H 2.794585 13.504460 2.995776 106 H 3.184120 14.327671 4.545894 107 H 7.586408 10.055967 1.848327 108 H 8.972896 10.889424 1.065508 109 H 7.295609 11.337991 0.619254 110 H 7.968897 11.643560 12.086805 111 H 8.463506 10.106165 12.879548 112 H 6.897147 10.871792 13.307729 113 H 6.204693 16.521356 11.112796 114 H 5.225498 15.061595 10.723510 115 H 6.079547 15.938026 9.414980 116 H 11.834695 17.821027 10.621569 117 H 13.236863 17.510986 9.550889 118 H 12.602672 16.192997 10.600048 119 H 11.912251 16.757523 4.544042 120 H 11.537545 17.282809 2.864042 121 H 12.938558 16.199461 3.188428 122 H 4.588947 16.138860 4.469396 123 H 5.581882 15.068243 3.418072 124 H 5.831975 16.851052 3.390707 125 H 11.407320 10.544469 1.145078 126 H 12.656272 11.752369 0.698465 127 H 11.391229 12.174737 1.905877 128 H 16.737883 14.682138 3.278001 129 H 17.184359 13.673445 4.696406 130 H 17.123295 15.460383 4.849567 131 H 15.110428 16.243798 9.524000 132 H 16.830312 15.736596 9.573607 133 H 15.799253 15.556691 11.033328 134 H 10.708902 11.250607 13.013563 135 H 12.230566 12.132919 13.366211 136 H 12.228458 10.799346 12.160977 137 H 16.677473 11.501467 10.974544 138 H 17.005638 10.403483 9.601050 139 H 17.416368 9.887726 11.275963 140 H 14.822789 3.388320 9.500517 141 H 13.973172 4.563799 10.567195 142 H 15.764520 4.412657 10.630052 143 H 14.971888 5.004078 4.482866 144 H 15.608338 5.128775 2.803647 145 H 13.976245 4.432151 3.107968 146 H 18.094087 11.617868 4.656672 147 H 16.673672 11.349936 3.583265 148 H 18.065663 10.211105 3.545962 149 H 11.279692 7.808753 1.898802 150 H 9.859495 8.543521 1.071827 151 H 10.359166 6.866840 0.675561 152 H 9.733126 1.955879 4.563592 153 H 11.326472 1.139574 4.699243 154 H 10.831528 1.892102 3.144908 155 H 12.761182 2.414449 9.503331 156 H 11.453793 1.188286 9.408447 157 H 11.713367 2.106183 10.929438 158 H 10.543178 8.693124 12.954297 159 H 10.618718 6.950876 13.374097 160 H 9.456400 7.522449 12.126508 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.384E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.241914 Norm of Displacement of Cartesian Coordinates: 0.165224 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 61 -18979.0485391 -0.0000569 0.000549 0.037595 Step 61 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.569094E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.548654E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.375952E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649104Ha -20.4666935Ha 1.52E-02 26.1m 1 Ef -18978.641960Ha -20.4595498Ha 1.18E-02 26.1m 2 Ef -18978.650135Ha -20.4677254Ha 2.45E-03 26.1m 3 Ef -18978.649477Ha -20.4670666Ha 1.17E-03 26.2m 4 Ef -18978.649390Ha -20.4669796Ha 8.30E-04 26.2m 5 Ef -18978.649351Ha -20.4669412Ha 5.55E-04 26.2m 6 Ef -18978.649352Ha -20.4669416Ha 9.06E-05 26.2m 7 Ef -18978.649372Ha -20.4669620Ha 3.86E-05 26.2m 8 Ef -18978.649376Ha -20.4669664Ha 1.82E-05 26.3m 9 Ef -18978.649378Ha -20.4669677Ha 1.09E-05 26.3m 10 Ef -18978.649379Ha -20.4669686Ha 6.54E-06 26.3m 11 Ef -18978.649380Ha -20.4669697Ha 2.27E-06 26.3m 12 Ef -18978.649380Ha -20.4669702Ha 9.87E-07 26.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16573Ha -4.510eV Energy of Lowest Unoccupied Molecular Orbital: -0.11453Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776830 18.422754 17.694982 -0.000010 0.001040 0.000365 df S 12.837907 18.273935 21.187824 0.000137 -0.000312 -0.000445 df Au 16.933919 21.213555 8.775091 -0.000965 -0.001415 -0.000414 df S 15.087112 23.282842 5.132394 0.000620 0.000509 0.000265 df Au 18.019740 24.354433 13.284966 0.000084 0.000064 0.000494 df Au 22.286686 27.301772 14.679404 -0.001339 -0.002414 0.001043 df Au 13.057737 25.766280 11.750943 0.002180 -0.002627 -0.001249 df Au 14.557202 15.387125 13.193197 -0.000248 0.000053 -0.000271 df Au 9.850435 17.679125 14.423081 0.003212 0.001177 0.001169 df Au 15.925308 10.391795 11.754353 0.002081 0.004161 -0.001251 df Au 23.268973 22.447610 13.363139 0.000760 -0.000163 -0.000179 df Au 26.025718 20.098586 17.118191 0.003128 0.000788 0.001381 df Au 21.565237 25.602770 9.568440 0.001216 0.002804 -0.001313 df Au 27.814617 20.557918 11.999569 -0.003994 -0.000366 -0.001516 df Au 13.622450 20.903993 13.232695 -0.000119 0.000066 0.000523 df S 6.822408 14.608376 15.892869 -0.000054 -0.000055 0.000052 df S 31.610027 18.593398 10.444833 0.000109 -0.000328 0.000102 df Au 24.080039 16.932381 13.365423 -0.000032 -0.000230 -0.000088 df Au 19.942409 21.721350 17.768031 0.000794 -0.000813 -0.000009 df S 21.161392 24.300932 21.350596 -0.000519 0.000415 -0.000180 df Au 21.965079 19.474261 8.840628 -0.000641 0.001499 -0.000204 df S 24.803221 20.180412 5.317546 0.000699 -0.000899 0.000317 df Au 24.429033 11.734493 14.693009 -0.001919 0.002361 0.001132 df S 20.507065 28.318384 6.054243 0.000078 -0.000275 0.000130 df S 21.186690 31.403900 16.282283 0.000239 0.000093 0.000154 df Au 19.784466 13.351082 13.292664 0.000071 -0.000448 -0.000165 df S 28.510021 10.617052 16.345564 0.000200 -0.000443 0.000168 df Au 23.485444 13.312919 9.577908 0.002032 -0.001972 -0.001087 df S 26.373273 12.924142 6.057970 0.000046 -0.000262 -0.000119 df S 28.411918 18.414844 20.618768 -0.000026 0.000267 -0.000039 df Au 16.250168 12.057475 16.930966 -0.001785 -0.003612 0.002118 df S 13.514875 10.856201 20.368496 0.000310 -0.000356 -0.000261 df S 12.396654 8.073041 10.038101 -0.000504 -0.000081 -0.000274 df S 12.834370 30.033952 10.187047 0.000263 0.000052 0.000280 df Au 20.724670 16.471591 17.780998 -0.001260 -0.000586 0.000532 df S 22.246017 14.078054 21.371317 0.000766 -0.000145 -0.000407 df Au 17.941021 15.991801 8.755108 0.001567 0.000004 -0.000354 df S 17.236641 13.204598 5.190850 -0.000718 -0.000033 -0.000080 df Au 14.190736 24.564003 16.915682 -0.001954 0.002139 0.000752 df Au 11.860761 17.816980 9.371222 -0.003017 -0.001415 -0.001850 df S 10.175518 15.550294 5.794897 -0.000216 0.000095 0.000339 df S 14.330597 27.519454 20.383734 0.000042 0.000249 -0.000068 df Au 10.185014 12.689804 18.066392 -0.000215 0.000244 -0.000264 df Au 11.259426 11.828392 7.962913 0.000558 0.000128 0.000200 df Au 17.732464 29.466233 18.294861 -0.000064 -0.000164 -0.000016 df Au 16.690086 29.189594 8.156328 -0.000310 -0.000101 0.000236 df Au 28.465381 14.526991 18.459705 -0.000075 -0.000067 -0.000059 df Au 28.988951 15.737613 8.286969 -0.000144 0.000450 0.000159 df Au 19.536350 9.991131 7.226501 -0.000087 0.000287 -0.000019 df S 21.952915 6.669084 8.958439 -0.000089 -0.000417 0.000065 df Au 20.860323 7.087452 13.252816 0.000126 0.000401 -0.000106 df Au 21.108025 10.310447 19.307596 0.000015 0.000041 -0.000051 df S 19.866036 6.421884 17.539222 -0.000054 -0.000119 -0.000019 df Au 26.446398 23.772614 7.359919 -0.000421 -0.000004 0.000125 df S 28.142643 27.493687 9.123191 0.000427 -0.000204 0.000115 df Au 28.214721 26.481086 13.450459 -0.000229 0.000277 -0.000108 df Au 25.044503 25.223911 19.391363 -0.000263 0.000635 0.000078 df S 29.112707 26.084113 17.792535 0.000427 -0.000101 -0.000126 df Au 11.091451 22.977978 7.056923 -0.000130 0.000386 -0.000187 df S 6.965960 22.524495 8.672693 -0.000213 0.000020 0.000312 df Au 7.716493 23.147912 13.018119 0.000075 -0.000102 0.000175 df Au 10.158954 21.143314 19.100566 -0.000797 -0.000390 -0.000049 df S 7.432451 24.184078 17.336066 0.000251 0.000050 -0.000105 df Au 18.880691 18.883678 13.263267 -0.000264 0.000205 -0.000132 df C 6.738565 15.878541 6.169693 -0.000118 0.000076 -0.000162 df C 13.493808 6.004497 7.474240 -0.000285 -0.000082 -0.000083 df C 4.890906 16.002441 18.421173 0.000051 -0.000276 0.000360 df C 13.168252 7.424954 19.966565 -0.000140 -0.000024 0.000222 df C 4.212011 23.209700 18.196766 0.000050 -0.000148 0.000039 df C 5.204666 25.362333 7.726731 0.000307 0.000006 0.000027 df C 15.017453 20.792736 2.710330 -0.000102 0.000022 -0.000195 df C 14.395952 20.213995 23.619066 0.000492 0.000293 0.000344 df C 11.579010 29.553794 19.781638 0.000043 0.000201 0.000059 df C 23.319836 32.255504 18.883125 -0.000353 -0.000056 -0.000044 df C 22.509103 31.106915 6.592415 0.000086 0.000375 -0.000059 df C 10.526708 30.212430 7.595072 -0.000002 0.000481 -0.000565 df C 22.727928 21.491556 2.854529 -0.000390 0.000160 -0.000606 df C 31.500036 27.565556 8.246220 0.000331 -0.000215 -0.000054 df C 29.906497 29.317019 18.779856 -0.000083 -0.000058 0.000056 df C 22.020350 21.965517 23.782107 0.000365 -0.000356 0.000746 df C 31.581512 19.751161 20.132822 0.000272 -0.000229 -0.000086 df C 28.117295 8.263100 18.862880 0.000151 0.000045 -0.000322 df C 27.804901 9.790745 6.495516 0.000138 -0.000235 0.000103 df C 32.992152 20.535008 7.918142 0.000117 -0.000108 -0.000296 df C 19.444060 14.387807 2.784773 0.000014 -0.000340 0.000385 df C 20.380051 3.723355 8.007817 -0.000009 0.000017 0.000088 df C 22.190305 4.066971 18.592606 0.000264 -0.000026 0.000040 df C 19.732678 14.503281 23.737875 -0.000351 0.000278 0.000423 df H 5.824591 14.465865 4.957256 0.000010 -0.000058 0.000062 df H 6.227138 17.793886 5.565120 0.000073 0.000043 0.000054 df H 6.172615 15.601725 8.142505 -0.000036 0.000003 -0.000010 df H 11.877282 5.583003 6.245597 0.000009 0.000047 0.000053 df H 14.182612 4.250099 8.339701 0.000191 0.000038 -0.000019 df H 15.007015 6.904658 6.380338 0.000066 -0.000005 0.000009 df H 6.013273 17.279802 19.605918 -0.000064 0.000155 -0.000171 df H 4.111158 14.460320 19.567397 0.000027 0.000006 -0.000063 df H 3.342992 17.042454 17.513566 -0.000043 0.000067 -0.000025 df H 14.920877 6.543311 20.636448 0.000026 -0.000036 -0.000030 df H 12.862673 6.927385 17.980044 0.000121 0.000002 -0.000053 df H 11.561798 6.802866 21.120645 -0.000022 0.000061 -0.000087 df H 4.051625 23.295172 20.262483 -0.000006 -0.000018 -0.000028 df H 3.802134 21.299263 17.528437 -0.000013 -0.000088 -0.000029 df H 2.898397 24.561454 17.332537 -0.000025 -0.000026 0.000023 df H 3.245363 25.114359 8.361775 -0.000183 -0.000136 -0.000173 df H 5.263454 25.493508 5.658715 0.000028 -0.000037 0.000065 df H 6.012120 27.064745 8.573893 -0.000144 -0.000067 0.000145 df H 14.323545 19.002634 3.486370 -0.000006 0.000037 0.000075 df H 16.957513 20.567026 2.018340 -0.000023 -0.000050 0.000076 df H 13.794474 21.426003 1.160856 0.000176 0.000119 -0.000044 df H 15.053538 22.016074 22.840787 -0.000186 -0.000015 0.000006 df H 15.997175 19.110116 24.334462 -0.000136 -0.000044 -0.000062 df H 13.035256 20.548929 25.148137 -0.000036 -0.000097 -0.000005 df H 11.731384 31.218235 21.010550 0.000028 -0.000087 0.000083 df H 9.882403 28.462962 20.258643 -0.000068 -0.000045 -0.000093 df H 11.496851 30.130508 17.795319 -0.000018 -0.000021 0.000005 df H 22.370807 33.668173 20.068094 0.000024 -0.000014 -0.000014 df H 25.017945 33.094816 18.037445 0.000075 0.000043 0.000005 df H 23.830721 30.595832 20.015305 0.000127 0.000001 -0.000055 df H 22.497901 31.664062 8.586323 0.000040 -0.000068 0.000036 df H 21.792784 32.652956 5.410437 -0.000017 -0.000072 -0.000011 df H 24.440317 30.605907 6.028846 0.000046 -0.000031 0.000070 df H 8.659415 30.497704 8.451411 -0.000053 -0.000169 0.000039 df H 10.535221 28.475872 6.463701 -0.000179 -0.000119 0.000178 df H 11.005353 31.845536 6.410642 0.000045 -0.000111 0.000088 df H 21.563794 19.927163 2.153214 0.000093 0.000041 0.000056 df H 23.921017 22.218006 1.321823 0.000034 -0.000026 0.000060 df H 21.527050 23.003351 3.602617 0.000118 -0.000023 0.000104 df H 31.614973 27.760758 6.184971 -0.000057 0.000239 0.000104 df H 32.473873 25.849564 8.856351 -0.000076 -0.000017 -0.000006 df H 32.347985 29.224947 9.156097 -0.000019 -0.000057 0.000033 df H 28.567366 30.688793 18.011312 0.000056 -0.000000 -0.000068 df H 31.815485 29.724377 18.080629 -0.000033 -0.000010 0.000038 df H 29.885859 29.378782 20.851563 0.000006 -0.000019 -0.000019 df H 20.247003 21.257974 24.590128 -0.000006 -0.000008 -0.000155 df H 23.122967 22.926741 25.251068 -0.000112 0.000060 -0.000084 df H 23.118314 20.406959 22.974665 -0.000109 0.000053 -0.000128 df H 31.523642 21.734273 20.734445 0.000026 0.000102 -0.000070 df H 32.139475 19.653655 18.141643 -0.000045 0.000055 0.000011 df H 32.914323 18.683036 21.308568 -0.000093 0.000060 0.000067 df H 28.000091 6.403155 17.952676 -0.000013 0.000056 0.000000 df H 26.406936 8.625929 19.977549 -0.000041 -0.000015 0.000004 df H 29.790471 8.329540 20.086962 -0.000039 0.000036 0.000074 df H 28.294703 9.459182 8.479466 -0.000032 0.000020 -0.000016 df H 29.502646 9.696919 5.308421 -0.000037 0.000014 -0.000051 df H 26.417140 8.380513 5.877713 -0.000012 0.000094 -0.000040 df H 34.194374 21.963153 8.822344 0.000054 0.000018 -0.000017 df H 31.519137 21.450647 6.783288 -0.000009 0.000109 0.000129 df H 34.158836 19.308790 6.719636 -0.000095 0.000025 0.000062 df H 21.317112 14.753433 3.589337 -0.000029 0.000081 0.000013 df H 18.631921 16.137607 2.024291 -0.000002 0.000055 -0.000072 df H 19.581247 12.970996 1.276290 -0.000173 0.000068 -0.000079 df H 18.408062 3.691476 8.621708 0.000051 0.000002 0.000044 df H 21.420939 2.155060 8.877803 0.000060 0.000017 -0.000089 df H 20.486293 3.582799 5.941723 -0.000049 0.000080 0.000022 df H 24.099928 4.557855 17.977644 -0.000043 -0.000036 -0.000104 df H 21.628979 2.243022 17.781035 -0.000087 -0.000004 0.000116 df H 22.107919 3.971955 20.662085 -0.000026 0.000034 -0.000005 df H 19.908297 16.433699 24.468746 0.000055 -0.000094 -0.000085 df H 20.050231 13.143640 25.271374 0.000083 0.000029 -0.000027 df H 17.857861 14.215472 22.907275 0.000062 -0.000095 -0.000062 df binding energy -20.8661861Ha -567.79805eV -13093.991kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5385542Ha Electrostatic = -1.6055923Ha Exchange-correlation = 7.3712540Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992159Ha ===================== Total DFT-D energy = -18979.0485961Ha Total Energy Binding E Time Iter Ef -18979.048596Ha -20.8661861Ha 26.5m 14 Df binding energy extrapolated to T=0K -20.8661861 Ha -567.79805 eV Evaluating last optimization step: Predicted energy change = -0.384E-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 8.348739 9.748902 9.363781 2 S 6.793528 9.670150 11.212114 3 Au 8.961044 11.225730 4.643578 4 S 7.983756 12.320749 2.715946 5 Au 9.535636 12.887811 7.030101 6 Au 11.793607 14.447475 7.768006 7 Au 6.909857 13.634928 6.218331 8 Au 7.703340 8.142516 6.981539 9 Au 5.212626 9.355390 7.632366 10 Au 8.427310 5.499101 6.220136 11 Au 12.313410 11.878764 7.071469 12 Au 13.772217 10.635714 9.058557 13 Au 11.411832 13.548402 5.063400 14 Au 14.718861 10.878782 6.349899 15 Au 7.208690 11.061917 7.002441 16 S 3.610263 7.730420 8.410144 17 S 16.727306 9.839202 5.527168 18 Au 12.742608 8.960230 7.072677 19 Au 10.553068 11.494444 9.402437 20 S 11.198127 12.859499 11.298249 21 Au 11.623419 10.305335 4.678259 22 S 13.125299 10.679014 2.813924 23 Au 12.927288 6.209626 7.775206 24 S 10.851871 14.985443 3.203768 25 S 11.211513 16.618228 8.616213 26 Au 10.469489 7.065088 7.034175 27 S 15.086854 5.618302 8.649700 28 Au 12.427962 7.044893 5.068411 29 S 13.956135 6.839161 3.205740 30 S 15.034940 9.744716 10.910982 31 Au 8.599218 6.380541 8.959482 32 S 7.151764 5.744854 10.778544 33 S 6.560027 4.272069 5.311934 34 S 6.791656 15.893283 5.390753 35 Au 10.967023 8.716390 9.409299 36 S 11.772085 7.449785 11.309214 37 Au 9.493980 8.462497 4.633004 38 S 9.121237 6.987573 2.746879 39 Au 7.509414 12.998711 8.951393 40 Au 6.276445 9.428340 4.959037 41 S 5.384652 8.228861 3.066528 42 S 7.583425 14.562668 10.786607 43 Au 5.389677 6.715155 9.560323 44 Au 5.958232 6.259316 4.213792 45 Au 9.383616 15.592859 9.681223 46 Au 8.832013 15.446468 4.316143 47 Au 15.063231 7.687353 9.768455 48 Au 15.340292 8.327986 4.385275 49 Au 10.338191 5.287079 3.824100 50 S 11.616982 3.529127 4.740602 51 Au 11.038807 3.750518 7.013088 52 Au 11.169886 5.456054 10.217140 53 S 10.512654 3.398315 9.281356 54 Au 13.994831 12.579925 3.894701 55 S 14.892445 14.549033 4.827785 56 Au 14.930587 14.013187 7.117677 57 Au 13.252980 13.347919 10.261467 58 S 15.405781 13.803118 9.415404 59 Au 5.869343 12.159422 3.734363 60 S 3.686227 11.919450 4.589391 61 Au 4.083392 12.249348 6.888892 62 Au 5.375887 11.188560 10.107584 63 S 3.933084 12.797663 9.173851 64 Au 9.991231 9.992812 7.018619 65 C 3.565895 8.402562 3.264861 66 C 7.140616 3.177443 3.955197 67 C 2.588156 8.468127 9.748065 68 C 6.968339 3.929117 10.565851 69 C 2.228900 12.282044 9.629314 70 C 2.754191 13.421169 4.088810 71 C 7.946894 11.003042 1.434245 72 C 7.618010 10.696786 12.498672 73 C 6.127348 15.639195 10.467992 74 C 12.340326 17.068878 9.992519 75 C 11.911305 16.461071 3.488556 76 C 5.570494 15.987729 4.019139 77 C 12.027102 11.372842 1.510552 78 C 16.669101 14.587064 4.363712 79 C 15.825836 15.513898 9.937872 80 C 11.652667 11.623651 12.584949 81 C 16.712217 10.451864 10.653830 82 C 14.879032 4.372644 9.981806 83 C 14.713720 5.181039 3.437279 84 C 17.458695 10.866658 4.190100 85 C 10.289353 7.613700 1.473638 86 C 10.784658 1.970315 4.237554 87 C 11.742604 2.152148 9.838783 88 C 10.442084 7.674806 12.561542 89 H 3.082241 7.655006 2.623267 90 H 3.295259 9.416119 2.944935 91 H 3.266407 8.256077 4.308828 92 H 6.285187 2.954398 3.305028 93 H 7.505115 2.249056 4.413180 94 H 7.941370 3.653788 3.376329 95 H 3.182087 9.144077 10.375005 96 H 2.175531 7.652072 10.354621 97 H 1.769035 9.018478 9.267780 98 H 7.895788 3.462571 10.920338 99 H 6.806634 3.665814 9.514630 100 H 6.118240 3.599922 11.176564 101 H 2.144028 12.327274 10.722444 102 H 2.012002 11.271085 9.275650 103 H 1.533766 12.997362 9.171983 104 H 1.717372 13.289947 4.424861 105 H 2.785300 13.490584 2.994463 106 H 3.181477 14.322046 4.537109 107 H 7.579694 10.055761 1.844908 108 H 8.973530 10.883602 1.068060 109 H 7.299721 11.338153 0.614298 110 H 7.965989 11.650404 12.086824 111 H 8.465341 10.112638 12.877243 112 H 6.897960 10.874025 13.307821 113 H 6.207981 16.519979 11.118304 114 H 5.229542 15.061951 10.720412 115 H 6.083871 15.944378 9.416877 116 H 11.838121 17.816430 10.619578 117 H 13.238926 17.513023 9.545005 118 H 12.610674 16.190617 10.591643 119 H 11.905376 16.755900 4.543686 120 H 11.532244 17.279200 2.863080 121 H 12.933259 16.195949 3.190328 122 H 4.582365 16.138690 4.472294 123 H 5.574999 15.068782 3.420444 124 H 5.823782 16.851932 3.392366 125 H 11.411068 10.545001 1.139432 126 H 12.658457 11.757262 0.699478 127 H 11.391624 12.172849 1.906423 128 H 16.729923 14.690361 3.272946 129 H 17.184434 13.679000 4.686579 130 H 17.117817 15.465176 4.845198 131 H 15.117199 16.239810 9.531176 132 H 16.836029 15.729463 9.567857 133 H 15.814916 15.546582 11.034172 134 H 10.714252 11.249235 13.012535 135 H 12.236147 12.132309 13.362290 136 H 12.233685 10.798898 12.157669 137 H 16.681593 11.501282 10.972196 138 H 17.007478 10.400267 9.600144 139 H 17.417510 9.886637 11.276009 140 H 14.817010 3.388403 9.500147 141 H 13.973949 4.564645 10.571664 142 H 15.764439 4.407803 10.629562 143 H 14.972912 5.005584 4.487140 144 H 15.612128 5.131388 2.809096 145 H 13.979348 4.434776 3.110352 146 H 18.094883 11.622400 4.668584 147 H 16.679209 11.351193 3.589561 148 H 18.076077 10.217771 3.555878 149 H 11.280530 7.807181 1.899395 150 H 9.859588 8.539654 1.071209 151 H 10.361950 6.863956 0.675384 152 H 9.741127 1.953445 4.562411 153 H 11.335473 1.140409 4.697931 154 H 10.840879 1.895936 3.144224 155 H 12.753133 2.411913 9.513359 156 H 11.445563 1.186956 9.409319 157 H 11.699007 2.101868 10.933904 158 H 10.535017 8.696339 12.948303 159 H 10.610125 6.955315 13.373035 160 H 9.449973 7.522504 12.122008 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.382E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.214893 Norm of Displacement of Cartesian Coordinates: 0.167665 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 62 -18979.0485961 -0.0000571 0.000514 0.036310 Step 62 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.570643E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.513971E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.363105E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649145Ha -20.4667345Ha 1.52E-02 26.5m 1 Ef -18978.642064Ha -20.4596537Ha 1.18E-02 26.5m 2 Ef -18978.650235Ha -20.4678252Ha 2.45E-03 26.6m 3 Ef -18978.649577Ha -20.4671673Ha 1.17E-03 26.6m 4 Ef -18978.649490Ha -20.4670797Ha 8.26E-04 26.6m 5 Ef -18978.649452Ha -20.4670419Ha 5.54E-04 26.6m 6 Ef -18978.649453Ha -20.4670425Ha 9.06E-05 26.6m 7 Ef -18978.649473Ha -20.4670630Ha 3.87E-05 26.7m 8 Ef -18978.649477Ha -20.4670673Ha 1.81E-05 26.7m 9 Ef -18978.649479Ha -20.4670686Ha 1.09E-05 26.7m 10 Ef -18978.649480Ha -20.4670696Ha 6.40E-06 26.7m 11 Ef -18978.649481Ha -20.4670708Ha 2.21E-06 26.7m 12 Ef -18978.649481Ha -20.4670713Ha 9.55E-07 26.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16574Ha -4.510eV Energy of Lowest Unoccupied Molecular Orbital: -0.11452Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775790 18.420756 17.692415 -0.000064 0.000928 0.000352 df S 12.838128 18.280929 21.186707 0.000175 -0.000124 -0.000358 df Au 16.935009 21.211228 8.766329 -0.000985 -0.001347 -0.000653 df S 15.083385 23.279841 5.127691 0.000587 0.000410 0.000276 df Au 18.019631 24.353482 13.278704 0.000116 0.000162 0.000470 df Au 22.288858 27.297005 14.674233 -0.001364 -0.002528 0.000976 df Au 13.058795 25.764113 11.745102 0.002242 -0.002836 -0.001226 df Au 14.557933 15.387042 13.193576 -0.000152 0.000061 -0.000122 df Au 9.850338 17.678953 14.421685 0.003195 0.001200 0.001156 df Au 15.920832 10.388361 11.755194 0.001970 0.004024 -0.001277 df Au 23.266863 22.441779 13.360885 0.000547 0.000025 -0.000140 df Au 26.028272 20.094495 17.116092 0.003181 0.000798 0.001363 df Au 21.566866 25.595809 9.565497 0.001253 0.002773 -0.001180 df Au 27.815345 20.550962 12.000186 -0.003968 -0.000388 -0.001493 df Au 13.622954 20.903637 13.229365 -0.000155 0.000152 0.000571 df S 6.822662 14.608023 15.894399 -0.000147 -0.000118 0.000124 df S 31.619598 18.591501 10.454171 0.000348 -0.000376 -0.000053 df Au 24.079150 16.927017 13.364451 -0.000018 -0.000357 -0.000088 df Au 19.940462 21.722540 17.765282 0.000864 -0.000686 0.000131 df S 21.165684 24.299196 21.345030 -0.000424 0.000286 -0.000251 df Au 21.964985 19.465851 8.834784 -0.000709 0.001431 -0.000258 df S 24.807469 20.176550 5.314378 0.000639 -0.000809 0.000085 df Au 24.427187 11.730265 14.694161 -0.001810 0.002316 0.001115 df S 20.496585 28.311628 6.054872 0.000157 -0.000177 0.000098 df S 21.192695 31.402073 16.275822 0.000101 0.000093 0.000363 df Au 19.781129 13.347076 13.292820 -0.000053 -0.000442 -0.000130 df S 28.506944 10.618937 16.351792 0.000213 -0.000384 0.000232 df Au 23.483440 13.305731 9.579755 0.002067 -0.002118 -0.001177 df S 26.378629 12.930635 6.066366 0.000098 -0.000002 0.000074 df S 28.414506 18.416721 20.620457 -0.000018 0.000103 -0.000107 df Au 16.245427 12.056554 16.929698 -0.001687 -0.003553 0.001932 df S 13.514563 10.860753 20.375870 0.000273 -0.000416 -0.000119 df S 12.392703 8.077358 10.034235 -0.000410 0.000037 -0.000430 df S 12.824408 30.036907 10.188524 0.000080 0.000267 0.000197 df Au 20.724794 16.472698 17.778777 -0.001228 -0.000630 0.000656 df S 22.238982 14.076715 21.368715 0.000585 -0.000203 -0.000428 df Au 17.937852 15.988812 8.750708 0.001580 0.000069 -0.000400 df S 17.239144 13.196095 5.188463 -0.000658 -0.000194 -0.000084 df Au 14.193150 24.564676 16.910901 -0.001958 0.002129 0.000750 df Au 11.859742 17.814440 9.370042 -0.003040 -0.001314 -0.001734 df S 10.173075 15.552139 5.788379 -0.000296 0.000056 0.000124 df S 14.339709 27.520462 20.378183 0.000076 0.000353 -0.000151 df Au 10.184033 12.693140 18.072779 -0.000225 0.000282 -0.000272 df Au 11.257134 11.830084 7.956815 0.000532 0.000019 0.000297 df Au 17.739466 29.466412 18.286983 0.000027 -0.000130 -0.000119 df Au 16.679883 29.187384 8.156426 -0.000284 -0.000103 0.000209 df Au 28.465001 14.529184 18.464824 -0.000083 0.000117 0.000008 df Au 28.995869 15.740205 8.293213 -0.000293 0.000325 0.000046 df Au 19.540141 9.989573 7.232231 -0.000151 0.000374 0.000060 df S 21.961026 6.670431 8.965259 -0.000010 -0.000497 -0.000112 df Au 20.856422 7.085502 13.258960 0.000099 0.000478 0.000035 df Au 21.102138 10.308373 19.307743 0.000117 0.000068 -0.000050 df S 19.852559 6.420601 17.544033 -0.000037 -0.000189 0.000151 df Au 26.447990 23.768205 7.359631 -0.000349 0.000007 0.000124 df S 28.133726 27.493351 9.123108 0.000480 -0.000205 0.000126 df Au 28.214253 26.476631 13.448463 -0.000255 0.000294 -0.000216 df Au 25.048760 25.221205 19.388493 -0.000351 0.000619 0.000178 df S 29.118171 26.073197 17.789374 0.000427 -0.000151 -0.000087 df Au 11.088214 22.975530 7.052701 -0.000215 0.000396 -0.000206 df S 6.966888 22.516587 8.674123 -0.000114 0.000237 0.000363 df Au 7.719080 23.145964 13.017477 0.000085 -0.000125 0.000195 df Au 10.158596 21.148928 19.100184 -0.000884 -0.000377 -0.000031 df S 7.438272 24.191190 17.332226 0.000303 -0.000038 -0.000158 df Au 18.880006 18.881319 13.258637 -0.000269 0.000141 -0.000144 df C 6.737254 15.877789 6.171644 0.000060 0.000024 -0.000071 df C 13.492212 6.006266 7.475068 -0.000334 -0.000035 0.000139 df C 4.891261 16.010147 18.417107 -0.000067 -0.000320 0.000136 df C 13.165676 7.429474 19.976957 -0.000020 -0.000004 0.000093 df C 4.216476 23.228453 18.198614 0.000137 -0.000148 0.000098 df C 5.196270 25.346322 7.725951 -0.000073 -0.000569 -0.000160 df C 15.014869 20.788722 2.707861 0.000159 0.000108 0.000019 df C 14.397381 20.221285 23.615083 0.000440 0.000145 0.000134 df C 11.586642 29.553875 19.782566 0.000157 0.000253 0.000094 df C 23.327966 32.252156 18.874990 -0.000390 -0.000029 -0.000122 df C 22.498085 31.099922 6.590241 0.000087 0.000124 -0.000139 df C 10.515602 30.214078 7.598783 0.000051 0.000367 -0.000387 df C 22.733883 21.491152 2.854130 -0.000274 -0.000073 -0.000256 df C 31.488229 27.576559 8.239782 0.000121 -0.000107 0.000024 df C 29.921699 29.302776 18.779441 -0.000091 -0.000174 0.000205 df C 22.027534 21.965480 23.775522 0.000128 -0.000367 0.000405 df C 31.585119 19.751197 20.133348 0.000304 -0.000052 -0.000122 df C 28.112959 8.263229 18.866938 0.000017 0.000015 -0.000393 df C 27.810130 9.796687 6.502754 0.000127 -0.000223 0.000114 df C 33.000378 20.542177 7.935718 -0.000187 -0.000050 -0.000084 df C 19.446968 14.383495 2.784013 0.000039 -0.000166 0.000313 df C 20.395998 3.724180 8.004106 0.000103 0.000076 -0.000194 df C 22.170566 4.063303 18.602316 -0.000081 -0.000060 0.000042 df C 19.721802 14.506236 23.728670 -0.000201 0.000336 0.000183 df H 5.820790 14.468622 4.956858 -0.000014 -0.000025 0.000020 df H 6.222394 17.794599 5.574138 0.000026 0.000043 0.000057 df H 6.175850 15.595042 8.144915 -0.000038 0.000011 0.000002 df H 11.874362 5.574336 6.251584 0.000041 0.000096 0.000023 df H 14.191063 4.257277 8.343325 0.000189 0.000046 -0.000044 df H 14.998364 6.908921 6.373544 0.000026 -0.000005 -0.000033 df H 6.018000 17.276575 19.609712 -0.000042 0.000128 -0.000102 df H 4.096415 14.471914 19.558313 0.000088 0.000017 -0.000003 df H 3.354913 17.063943 17.506510 0.000041 0.000103 0.000002 df H 14.918018 6.547312 20.646739 0.000000 -0.000030 0.000020 df H 12.857124 6.930353 17.991362 0.000062 0.000010 -0.000031 df H 11.559915 6.809188 21.133152 -0.000033 0.000042 -0.000070 df H 4.054744 23.331483 20.263355 0.000001 0.000007 -0.000061 df H 3.803144 21.313144 17.546665 -0.000035 -0.000066 -0.000018 df H 2.904646 24.574127 17.321993 -0.000048 -0.000062 -0.000023 df H 3.244035 25.105684 8.383329 -0.000073 -0.000040 0.000022 df H 5.240039 25.467275 5.657090 0.000271 0.000134 0.000107 df H 6.012880 27.054172 8.554441 -0.000099 0.000032 0.000112 df H 14.309901 19.001460 3.481077 -0.000140 0.000041 0.000013 df H 16.956399 20.555871 2.022236 -0.000017 -0.000024 0.000060 df H 13.798192 21.424323 1.153899 0.000055 0.000069 -0.000062 df H 15.052421 22.024895 22.837900 -0.000204 0.000044 0.000038 df H 16.000249 19.119123 24.329591 -0.000130 -0.000039 -0.000019 df H 13.038123 20.554425 25.145941 -0.000037 -0.000101 0.000001 df H 11.736123 31.213993 21.017638 -0.000004 -0.000127 0.000125 df H 9.890947 28.459368 20.254988 -0.000086 -0.000055 -0.000125 df H 11.503878 30.136094 17.797923 -0.000037 -0.000076 -0.000003 df H 22.377953 33.659450 20.065635 0.000005 -0.000045 0.000029 df H 25.022684 33.097227 18.028194 0.000061 0.000046 0.000002 df H 23.844636 30.590771 20.002028 0.000156 -0.000002 -0.000073 df H 22.484763 31.661328 8.583045 0.000007 0.000012 0.000033 df H 21.782836 32.645027 5.406183 -0.000046 -0.000016 0.000038 df H 24.430025 30.598423 6.029807 0.000033 -0.000031 0.000103 df H 8.648358 30.497183 8.456027 -0.000045 -0.000107 0.000029 df H 10.525982 28.479191 6.464814 -0.000146 -0.000102 0.000131 df H 10.990722 31.849065 6.415281 0.000029 -0.000087 0.000073 df H 21.574616 19.927106 2.143629 0.000098 0.000038 0.000028 df H 23.926994 22.228016 1.326045 0.000025 0.000052 0.000021 df H 21.528153 22.998188 3.604401 0.000147 0.000084 0.000042 df H 31.599015 27.771995 6.178316 -0.000036 0.000159 0.000114 df H 32.470149 25.863648 8.845887 -0.000024 -0.000035 -0.000058 df H 32.333687 29.237877 9.148279 -0.000005 -0.000093 0.000027 df H 28.578794 30.678769 18.024222 0.000061 0.000053 -0.000104 df H 31.825668 29.710552 18.066210 -0.000031 0.000036 -0.000015 df H 29.917278 29.359195 20.851286 0.000008 -0.000012 -0.000050 df H 20.256198 21.258009 24.587983 0.000001 0.000056 -0.000079 df H 23.132072 22.928110 25.242621 -0.000019 0.000041 -0.000045 df H 23.128194 20.407593 22.970259 0.000048 0.000105 -0.000044 df H 31.528524 21.734104 20.735138 0.000016 0.000052 -0.000024 df H 32.142524 19.651422 18.142134 -0.000036 -0.000020 0.000011 df H 32.917108 18.681911 21.309009 -0.000090 0.000046 0.000052 df H 27.987791 6.404719 17.954830 0.000045 0.000059 -0.000008 df H 26.407909 8.630562 19.987986 0.000007 0.000011 0.000042 df H 29.790127 8.323232 20.085999 -0.000027 0.000035 0.000079 df H 28.295324 9.462466 8.487378 -0.000044 -0.000008 -0.000023 df H 29.511009 9.704326 5.320140 -0.000015 0.000011 -0.000017 df H 26.424094 8.386664 5.880343 -0.000017 0.000073 -0.000035 df H 34.190901 21.975845 8.846705 0.000107 -0.000009 -0.000010 df H 31.528637 21.450191 6.793269 0.000020 0.000050 0.000088 df H 34.181644 19.324312 6.742016 0.000002 0.000006 0.000020 df H 21.318576 14.751852 3.590588 -0.000030 0.000026 0.000006 df H 18.631404 16.131417 2.023412 -0.000028 0.000003 -0.000051 df H 19.588783 12.966883 1.275765 -0.000140 0.000062 -0.000077 df H 18.422870 3.687245 8.614596 0.000056 -0.000054 0.000119 df H 21.436383 2.155986 8.875044 0.000002 0.000018 0.000016 df H 20.506914 3.588410 5.938200 -0.000058 0.000128 0.000071 df H 24.084152 4.556960 18.000627 0.000020 -0.000038 -0.000055 df H 21.616521 2.241616 17.780829 -0.000024 0.000036 0.000030 df H 22.078246 3.962861 20.671178 0.000062 0.000126 -0.000008 df H 19.896077 16.437719 24.457206 0.000049 -0.000082 -0.000065 df H 20.034796 13.149054 25.265487 0.000029 0.000004 -0.000008 df H 17.848051 14.217012 22.896091 0.000039 -0.000137 -0.000018 df binding energy -20.8662439Ha -567.79963eV -13094.027kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5392443Ha Electrostatic = -1.6059228Ha Exchange-correlation = 7.3721736Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991727Ha ===================== Total DFT-D energy = -18979.0486540Ha Total Energy Binding E Time Iter Ef -18979.048654Ha -20.8662439Ha 26.9m 14 Df binding energy extrapolated to T=0K -20.8662439 Ha -567.79963 eV Evaluating last optimization step: Predicted energy change = -0.382E-04 Ha Actual energy change = -0.579E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.348188 9.747844 9.362423 2 S 6.793645 9.673851 11.211523 3 Au 8.961621 11.224498 4.638942 4 S 7.981784 12.319161 2.713457 5 Au 9.535578 12.887308 7.026787 6 Au 11.794755 14.444953 7.765270 7 Au 6.910417 13.633782 6.215240 8 Au 7.703726 8.142472 6.981740 9 Au 5.212574 9.355299 7.631627 10 Au 8.424942 5.497284 6.220581 11 Au 12.312294 11.875678 7.070276 12 Au 13.773568 10.633549 9.057446 13 Au 11.412694 13.544719 5.061843 14 Au 14.719247 10.875101 6.350225 15 Au 7.208957 11.061728 7.000678 16 S 3.610397 7.730233 8.410954 17 S 16.732371 9.838199 5.532109 18 Au 12.742137 8.957392 7.072163 19 Au 10.552038 11.495073 9.400983 20 S 11.200397 12.858581 11.295304 21 Au 11.623369 10.300885 4.675167 22 S 13.127547 10.676970 2.812248 23 Au 12.926311 6.207389 7.775815 24 S 10.846326 14.981868 3.204100 25 S 11.214691 16.617261 8.612794 26 Au 10.467723 7.062968 7.034257 27 S 15.085225 5.619299 8.652996 28 Au 12.426901 7.041089 5.069388 29 S 13.958969 6.842597 3.210183 30 S 15.036309 9.745709 10.911876 31 Au 8.596710 6.380054 8.958810 32 S 7.151599 5.747263 10.782446 33 S 6.557936 4.274354 5.309888 34 S 6.786384 15.894847 5.391535 35 Au 10.967089 8.716977 9.408124 36 S 11.768362 7.449077 11.307837 37 Au 9.492303 8.460915 4.630675 38 S 9.122562 6.983073 2.745616 39 Au 7.510691 12.999067 8.948864 40 Au 6.275905 9.426996 4.958413 41 S 5.383360 8.229837 3.063078 42 S 7.588247 14.563201 10.783670 43 Au 5.389158 6.716921 9.563703 44 Au 5.957019 6.260211 4.210565 45 Au 9.387321 15.592954 9.677055 46 Au 8.826614 15.445298 4.316195 47 Au 15.063030 7.688513 9.771164 48 Au 15.343953 8.329358 4.388579 49 Au 10.340198 5.286255 3.827132 50 S 11.621275 3.529840 4.744211 51 Au 11.036743 3.749486 7.016340 52 Au 11.166771 5.454956 10.217217 53 S 10.505522 3.397636 9.283902 54 Au 13.995674 12.577592 3.894549 55 S 14.887726 14.548855 4.827741 56 Au 14.930340 14.010830 7.116620 57 Au 13.255233 13.346487 10.259949 58 S 15.408672 13.797341 9.413732 59 Au 5.867630 12.158127 3.732129 60 S 3.686718 11.915265 4.590148 61 Au 4.084761 12.248317 6.888552 62 Au 5.375698 11.191531 10.107382 63 S 3.936164 12.801426 9.171819 64 Au 9.990869 9.991564 7.016168 65 C 3.565201 8.402164 3.265893 66 C 7.139771 3.178379 3.955636 67 C 2.588344 8.472205 9.745913 68 C 6.966976 3.931508 10.571350 69 C 2.231263 12.291968 9.630292 70 C 2.749748 13.412696 4.088397 71 C 7.945526 11.000918 1.432938 72 C 7.618766 10.700643 12.496564 73 C 6.131387 15.639237 10.468483 74 C 12.344628 17.067106 9.988215 75 C 11.905474 16.457370 3.487405 76 C 5.564617 15.988602 4.021103 77 C 12.030253 11.372628 1.510341 78 C 16.662853 14.592887 4.360305 79 C 15.833881 15.506361 9.937652 80 C 11.656469 11.623632 12.581465 81 C 16.714125 10.451884 10.654109 82 C 14.876737 4.372713 9.983954 83 C 14.716487 5.184184 3.441109 84 C 17.463048 10.870452 4.199401 85 C 10.290892 7.611418 1.473236 86 C 10.793097 1.970751 4.235591 87 C 11.732158 2.150207 9.843922 88 C 10.436328 7.676369 12.556672 89 H 3.080229 7.656465 2.623056 90 H 3.292749 9.416496 2.949707 91 H 3.268119 8.252541 4.310103 92 H 6.283642 2.949812 3.308196 93 H 7.509587 2.252854 4.415097 94 H 7.936793 3.656044 3.372734 95 H 3.184589 9.142370 10.377013 96 H 2.167730 7.658207 10.349813 97 H 1.775343 9.029850 9.264046 98 H 7.894275 3.464688 10.925784 99 H 6.803697 3.667385 9.520619 100 H 6.117244 3.603267 11.183182 101 H 2.145678 12.346489 10.722906 102 H 2.012537 11.278430 9.285295 103 H 1.537072 13.004068 9.166404 104 H 1.716669 13.285356 4.436266 105 H 2.772909 13.476701 2.993603 106 H 3.181879 14.316451 4.526815 107 H 7.572473 10.055140 1.842106 108 H 8.972940 10.877698 1.070121 109 H 7.301689 11.337263 0.610617 110 H 7.965398 11.655073 12.085296 111 H 8.466967 10.117404 12.874665 112 H 6.899478 10.876933 13.306659 113 H 6.210489 16.517734 11.122055 114 H 5.234064 15.060049 10.718478 115 H 6.087590 15.947334 9.418255 116 H 11.841903 17.811814 10.618277 117 H 13.241434 17.514298 9.540109 118 H 12.618038 16.187939 10.584617 119 H 11.898424 16.754453 4.541952 120 H 11.526981 17.275004 2.860829 121 H 12.927812 16.191988 3.190836 122 H 4.576514 16.138414 4.474737 123 H 5.570110 15.070539 3.421032 124 H 5.816040 16.853799 3.394820 125 H 11.416795 10.544970 1.134360 126 H 12.661620 11.762559 0.701713 127 H 11.392208 12.170117 1.907367 128 H 16.721479 14.696307 3.269424 129 H 17.182463 13.686453 4.681042 130 H 17.110250 15.472018 4.841061 131 H 15.123247 16.234505 9.538008 132 H 16.841418 15.722147 9.560227 133 H 15.831542 15.536217 11.034025 134 H 10.719118 11.249254 13.011400 135 H 12.240966 12.133033 13.357820 136 H 12.238913 10.799233 12.155338 137 H 16.684176 11.501192 10.972563 138 H 17.009091 10.399085 9.600404 139 H 17.418984 9.886042 11.276242 140 H 14.810501 3.389231 9.501287 141 H 13.974464 4.567097 10.577187 142 H 15.764256 4.404465 10.629053 143 H 14.973241 5.007322 4.491327 144 H 15.616553 5.135308 2.815297 145 H 13.983028 4.438032 3.111744 146 H 18.093046 11.629116 4.681475 147 H 16.684236 11.350952 3.594843 148 H 18.088147 10.225986 3.567721 149 H 11.281305 7.806344 1.900057 150 H 9.859314 8.536378 1.070744 151 H 10.365938 6.861779 0.675106 152 H 9.748963 1.951206 4.558648 153 H 11.343645 1.140899 4.696471 154 H 10.851792 1.898905 3.142360 155 H 12.744785 2.411440 9.525522 156 H 11.438970 1.186212 9.409209 157 H 11.683305 2.097056 10.938716 158 H 10.528550 8.698466 12.942196 159 H 10.601958 6.958180 13.369920 160 H 9.444782 7.523319 12.116090 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.352E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.197070 Norm of Displacement of Cartesian Coordinates: 0.145632 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 63 -18979.0486540 -0.0000579 0.000573 0.030229 Step 63 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.578508E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.573035E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.302291E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649244Ha -20.4668337Ha 1.52E-02 26.9m 1 Ef -18978.642144Ha -20.4597342Ha 1.18E-02 27.0m 2 Ef -18978.650307Ha -20.4678971Ha 2.45E-03 27.0m 3 Ef -18978.649658Ha -20.4672478Ha 1.17E-03 27.0m 4 Ef -18978.649569Ha -20.4671594Ha 8.23E-04 27.0m 5 Ef -18978.649533Ha -20.4671225Ha 5.56E-04 27.0m 6 Ef -18978.649533Ha -20.4671229Ha 9.06E-05 27.1m 7 Ef -18978.649553Ha -20.4671434Ha 3.86E-05 27.1m 8 Ef -18978.649558Ha -20.4671476Ha 1.79E-05 27.1m 9 Ef -18978.649559Ha -20.4671489Ha 1.09E-05 27.1m 10 Ef -18978.649560Ha -20.4671501Ha 5.77E-06 27.1m 11 Ef -18978.649561Ha -20.4671512Ha 2.08E-06 27.2m 12 Ef -18978.649562Ha -20.4671517Ha 9.15E-07 27.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16576Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.11452Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775380 18.417586 17.691345 -0.000089 0.000828 0.000340 df S 12.837067 18.286299 21.185911 0.000200 0.000071 -0.000245 df Au 16.935802 21.209037 8.760033 -0.000994 -0.001301 -0.000824 df S 15.079499 23.276673 5.124347 0.000517 0.000389 0.000290 df Au 18.018980 24.352426 13.273487 0.000159 0.000213 0.000423 df Au 22.290376 27.292595 14.672451 -0.001375 -0.002592 0.001004 df Au 13.058396 25.762016 11.740726 0.002275 -0.003011 -0.001202 df Au 14.558941 15.387895 13.194841 -0.000012 0.000064 0.000043 df Au 9.849456 17.677687 14.422300 0.003105 0.001188 0.001202 df Au 15.916119 10.386584 11.754375 0.001834 0.003887 -0.001340 df Au 23.264076 22.436258 13.361653 0.000321 0.000178 -0.000097 df Au 26.030421 20.089294 17.116844 0.003228 0.000769 0.001390 df Au 21.567789 25.588137 9.563667 0.001258 0.002706 -0.001111 df Au 27.815071 20.545518 12.001540 -0.003919 -0.000432 -0.001515 df Au 13.622699 20.903411 13.227660 -0.000152 0.000240 0.000553 df S 6.824313 14.606153 15.899814 -0.000231 -0.000184 0.000176 df S 31.625791 18.591066 10.460356 0.000539 -0.000377 -0.000186 df Au 24.078057 16.922506 13.365066 -0.000038 -0.000441 -0.000046 df Au 19.937378 21.724748 17.764470 0.000948 -0.000581 0.000273 df S 21.170016 24.300373 21.339456 -0.000288 0.000118 -0.000282 df Au 21.964830 19.457817 8.831142 -0.000781 0.001347 -0.000326 df S 24.812405 20.174081 5.314627 0.000593 -0.000704 -0.000129 df Au 24.424984 11.726379 14.694572 -0.001670 0.002273 0.001125 df S 20.488844 28.302879 6.053670 0.000197 -0.000022 0.000083 df S 21.198575 31.400154 16.273346 -0.000047 0.000069 0.000470 df Au 19.777463 13.343867 13.293590 -0.000174 -0.000416 -0.000133 df S 28.502988 10.620541 16.356868 0.000187 -0.000221 0.000227 df Au 23.479559 13.300908 9.581093 0.002087 -0.002211 -0.001280 df S 26.379736 12.938809 6.072094 0.000189 0.000189 0.000276 df S 28.417076 18.415681 20.624201 0.000075 -0.000103 -0.000186 df Au 16.239892 12.055718 16.927936 -0.001622 -0.003453 0.001715 df S 13.516269 10.863597 20.384796 0.000172 -0.000440 0.000005 df S 12.389707 8.081550 10.029268 -0.000314 0.000142 -0.000497 df S 12.817453 30.037899 10.186569 -0.000152 0.000454 0.000057 df Au 20.726817 16.475717 17.777599 -0.001178 -0.000622 0.000733 df S 22.235683 14.076549 21.366234 0.000432 -0.000182 -0.000395 df Au 17.934867 15.986190 8.748381 0.001590 0.000142 -0.000412 df S 17.241690 13.188682 5.187793 -0.000695 -0.000332 0.000017 df Au 14.195547 24.566077 16.907886 -0.001970 0.002172 0.000799 df Au 11.858628 17.812885 9.370267 -0.003009 -0.001196 -0.001598 df S 10.170777 15.554901 5.782499 -0.000378 -0.000026 -0.000095 df S 14.346949 27.520924 20.375341 0.000104 0.000401 -0.000196 df Au 10.184863 12.695515 18.083426 -0.000136 0.000280 -0.000231 df Au 11.255173 11.832601 7.950467 0.000494 -0.000025 0.000370 df Au 17.745564 29.466240 18.282615 0.000125 -0.000103 -0.000211 df Au 16.673358 29.183344 8.154292 -0.000176 -0.000114 0.000141 df Au 28.464429 14.530425 18.469084 -0.000129 0.000265 0.000067 df Au 28.998702 15.743025 8.298442 -0.000467 0.000169 -0.000039 df Au 19.544017 9.985840 7.235510 -0.000165 0.000350 0.000079 df S 21.967540 6.669619 8.970655 0.000100 -0.000410 -0.000244 df Au 20.853306 7.077813 13.264125 0.000076 0.000369 0.000173 df Au 21.098948 10.307391 19.307592 0.000236 0.000058 -0.000002 df S 19.841057 6.420258 17.548658 -0.000083 -0.000184 0.000274 df Au 26.449790 23.766255 7.360692 -0.000252 0.000048 0.000118 df S 28.124800 27.495362 9.123479 0.000419 -0.000227 0.000071 df Au 28.213917 26.473367 13.447296 -0.000213 0.000329 -0.000252 df Au 25.053659 25.219939 19.386154 -0.000385 0.000662 0.000254 df S 29.123534 26.063034 17.786733 0.000331 -0.000307 -0.000043 df Au 11.084620 22.974411 7.048814 -0.000276 0.000440 -0.000210 df S 6.966031 22.510918 8.672195 0.000046 0.000264 0.000354 df Au 7.720034 23.146001 13.013947 0.000033 -0.000127 0.000165 df Au 10.158417 21.153295 19.098621 -0.000935 -0.000432 0.000021 df S 7.444410 24.198346 17.326999 0.000427 -0.000022 -0.000167 df Au 18.879425 18.879401 13.256068 -0.000250 0.000065 -0.000141 df C 6.735755 15.877213 6.172559 0.000203 -0.000027 0.000032 df C 13.492922 6.008471 7.474354 -0.000222 0.000032 0.000300 df C 4.891824 16.017710 18.415275 -0.000156 -0.000213 -0.000130 df C 13.165198 7.432468 19.986970 0.000105 0.000025 -0.000070 df C 4.221212 23.243720 18.196882 0.000175 -0.000115 0.000078 df C 5.190049 25.337164 7.724846 -0.000427 -0.000884 -0.000282 df C 15.010398 20.783162 2.707739 0.000356 0.000166 0.000223 df C 14.398891 20.227754 23.609356 0.000205 -0.000064 -0.000121 df C 11.591948 29.551875 19.782585 0.000196 0.000185 0.000091 df C 23.335470 32.248040 18.872344 -0.000277 0.000006 -0.000154 df C 22.489833 31.090944 6.584481 0.000059 -0.000164 -0.000153 df C 10.509690 30.213873 7.597755 0.000082 0.000078 -0.000079 df C 22.739596 21.490046 2.857331 -0.000050 -0.000246 0.000187 df C 31.477726 27.585712 8.237281 -0.000141 0.000020 0.000129 df C 29.934647 29.291099 18.776746 -0.000076 -0.000205 0.000249 df C 22.032344 21.969412 23.769685 -0.000125 -0.000231 -0.000096 df C 31.587142 19.751303 20.137663 0.000221 0.000158 -0.000110 df C 28.108371 8.264352 18.871983 -0.000127 -0.000003 -0.000323 df C 27.812007 9.804704 6.502703 0.000073 -0.000125 0.000062 df C 33.004319 20.548929 7.947935 -0.000408 0.000025 0.000150 df C 19.450033 14.380658 2.784320 0.000036 0.000065 0.000126 df C 20.407860 3.723052 8.000778 0.000161 0.000123 -0.000376 df C 22.154166 4.061624 18.612024 -0.000359 -0.000039 0.000022 df C 19.715493 14.507289 23.720531 0.000024 0.000253 -0.000125 df H 5.817888 14.471395 4.954864 -0.000031 0.000026 -0.000030 df H 6.217165 17.795139 5.581407 -0.000031 0.000032 0.000040 df H 6.178245 15.588389 8.146017 -0.000021 0.000010 0.000013 df H 11.874320 5.565793 6.255256 0.000043 0.000091 -0.000025 df H 14.199846 4.264531 8.346019 0.000115 0.000044 -0.000050 df H 14.992559 6.913676 6.366180 -0.000033 0.000010 -0.000075 df H 6.022063 17.273015 19.616573 -0.000006 0.000059 0.000001 df H 4.080933 14.483811 19.551318 0.000122 0.000022 0.000068 df H 3.367027 17.083849 17.500413 0.000096 0.000072 0.000026 df H 14.918336 6.550020 20.654007 -0.000035 -0.000009 0.000071 df H 12.851383 6.932702 18.002453 -0.000007 0.000008 -0.000006 df H 11.561885 6.812532 21.146978 -0.000039 0.000004 -0.000038 df H 4.057079 23.360125 20.260815 -0.000026 -0.000003 -0.000047 df H 3.806995 21.324108 17.558269 -0.000040 -0.000054 0.000017 df H 2.910090 24.583148 17.309603 -0.000067 -0.000111 -0.000052 df H 3.246431 25.108333 8.409312 0.000057 0.000037 0.000147 df H 5.211722 25.445802 5.654948 0.000436 0.000259 0.000087 df H 6.022018 27.048475 8.531363 -0.000058 0.000086 0.000126 df H 14.298368 18.998086 3.479927 -0.000249 0.000034 -0.000067 df H 16.952359 20.545240 2.024839 -0.000001 -0.000017 0.000041 df H 13.796286 21.419033 1.151525 -0.000057 0.000015 -0.000064 df H 15.052574 22.031617 22.831142 -0.000161 0.000087 0.000053 df H 16.004373 19.128056 24.322459 -0.000047 -0.000010 0.000019 df H 13.043010 20.561669 25.143147 -0.000016 -0.000085 0.000028 df H 11.738790 31.211389 21.018852 -0.000048 -0.000117 0.000124 df H 9.897716 28.454938 20.254495 -0.000068 -0.000051 -0.000117 df H 11.507954 30.135509 17.798433 -0.000025 -0.000078 0.000002 df H 22.383862 33.649993 20.068127 -0.000019 -0.000073 0.000076 df H 25.027071 33.098826 18.025302 0.000007 0.000060 0.000001 df H 23.856089 30.584575 19.994489 0.000142 -0.000012 -0.000069 df H 22.474940 31.657676 8.575799 -0.000038 0.000091 0.000013 df H 21.775854 32.634579 5.397475 -0.000046 0.000046 0.000065 df H 24.422186 30.588817 6.026275 0.000009 -0.000018 0.000098 df H 8.642211 30.498920 8.453813 -0.000017 0.000029 0.000009 df H 10.521460 28.480447 6.461615 -0.000062 -0.000039 0.000052 df H 10.984215 31.849344 6.414076 0.000009 -0.000034 0.000017 df H 21.584357 19.925941 2.139636 0.000052 0.000026 -0.000011 df H 23.931873 22.235227 1.332270 0.000019 0.000102 -0.000024 df H 21.528421 22.992639 3.608148 0.000117 0.000157 -0.000043 df H 31.588036 27.776478 6.175186 0.000029 0.000054 0.000069 df H 32.464902 25.875892 8.844158 0.000033 -0.000067 -0.000108 df H 32.321643 29.249580 9.142664 0.000049 -0.000111 0.000050 df H 28.585537 30.669051 18.035542 0.000047 0.000082 -0.000105 df H 31.832712 29.700747 18.048321 -0.000018 0.000069 -0.000048 df H 29.947507 29.343750 20.848686 -0.000006 0.000017 -0.000050 df H 20.262754 21.264839 24.588693 0.000008 0.000084 0.000042 df H 23.140979 22.932360 25.234042 0.000069 0.000006 0.000016 df H 23.132630 20.409248 22.967927 0.000183 0.000112 0.000058 df H 31.530018 21.733082 20.742210 -0.000006 -0.000025 0.000015 df H 32.144455 19.652644 18.146318 -0.000006 -0.000101 0.000004 df H 32.920023 18.680649 21.311314 -0.000042 0.000017 0.000022 df H 27.973691 6.406694 17.959223 0.000097 0.000027 -0.000018 df H 26.409365 8.637514 19.999883 0.000051 0.000023 0.000055 df H 29.790722 8.317800 20.084188 -0.000008 0.000021 0.000053 df H 28.294948 9.466315 8.487203 -0.000041 -0.000028 -0.000024 df H 29.515010 9.715558 5.322976 0.000007 0.000011 0.000027 df H 26.428121 8.394285 5.875969 -0.000016 0.000020 -0.000024 df H 34.184270 21.987909 8.864096 0.000127 -0.000053 -0.000001 df H 31.533405 21.449513 6.798506 0.000038 0.000002 0.000020 df H 34.198089 19.338330 6.758394 0.000087 -0.000019 -0.000055 df H 21.319852 14.752495 3.593469 -0.000011 -0.000045 -0.000010 df H 18.630793 16.126221 2.022934 -0.000036 -0.000036 -0.000006 df H 19.598472 12.963259 1.277486 -0.000049 0.000031 -0.000056 df H 18.433466 3.683372 8.607525 0.000040 -0.000092 0.000167 df H 21.446718 2.154642 8.873345 -0.000036 0.000007 0.000085 df H 20.523222 3.589571 5.935054 -0.000079 0.000119 0.000079 df H 24.071246 4.559578 18.023915 0.000068 -0.000036 -0.000011 df H 21.608904 2.241822 17.780464 0.000034 0.000050 -0.000039 df H 22.051700 3.954524 20.680185 0.000152 0.000175 0.000001 df H 19.887032 16.439595 24.448254 0.000008 -0.000029 -0.000032 df H 20.024869 13.151879 25.259844 -0.000024 -0.000010 0.000027 df H 17.842425 14.217111 22.886614 0.000005 -0.000137 0.000036 df binding energy -20.8663006Ha -567.80117eV -13094.063kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5479866Ha Electrostatic = -1.5980189Ha Exchange-correlation = 7.3729315Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991489Ha ===================== Total DFT-D energy = -18979.0487107Ha Total Energy Binding E Time Iter Ef -18979.048711Ha -20.8663006Ha 27.3m 14 Df binding energy extrapolated to T=0K -20.8663006 Ha -567.80117 eV Evaluating last optimization step: Predicted energy change = -0.352E-04 Ha Actual energy change = -0.567E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347972 9.746167 9.361856 2 S 6.793084 9.676693 11.211101 3 Au 8.962040 11.223339 4.635610 4 S 7.979727 12.317485 2.711688 5 Au 9.535233 12.886749 7.024027 6 Au 11.795559 14.442619 7.764327 7 Au 6.910206 13.632672 6.212925 8 Au 7.704260 8.142924 6.982409 9 Au 5.212108 9.354629 7.631953 10 Au 8.422447 5.496343 6.220147 11 Au 12.310819 11.872756 7.070682 12 Au 13.774706 10.630796 9.057844 13 Au 11.413182 13.540659 5.060875 14 Au 14.719101 10.872220 6.350942 15 Au 7.208822 11.061609 6.999776 16 S 3.611271 7.729244 8.413819 17 S 16.735648 9.837969 5.535382 18 Au 12.741559 8.955004 7.072488 19 Au 10.550406 11.496241 9.400552 20 S 11.202690 12.859203 11.292354 21 Au 11.623288 10.296633 4.673239 22 S 13.130159 10.675664 2.812379 23 Au 12.925145 6.205332 7.776033 24 S 10.842229 14.977239 3.203464 25 S 11.217803 16.616246 8.611484 26 Au 10.465783 7.061270 7.034665 27 S 15.083132 5.620148 8.655682 28 Au 12.424848 7.038537 5.070096 29 S 13.959555 6.846923 3.213214 30 S 15.037669 9.745159 10.913857 31 Au 8.593781 6.379611 8.957878 32 S 7.152502 5.748768 10.787170 33 S 6.556351 4.276572 5.307260 34 S 6.782704 15.895371 5.390500 35 Au 10.968159 8.718574 9.407500 36 S 11.766617 7.448989 11.306524 37 Au 9.490723 8.459528 4.629444 38 S 9.123909 6.979150 2.745262 39 Au 7.511960 12.999808 8.947268 40 Au 6.275315 9.426173 4.958532 41 S 5.382143 8.231299 3.059966 42 S 7.592078 14.563446 10.782166 43 Au 5.389597 6.718177 9.569337 44 Au 5.955981 6.261543 4.207206 45 Au 9.390548 15.592863 9.674743 46 Au 8.823161 15.443160 4.315065 47 Au 15.062727 7.689170 9.773418 48 Au 15.345452 8.330850 4.391346 49 Au 10.342248 5.284279 3.828867 50 S 11.624721 3.529411 4.747066 51 Au 11.035094 3.745417 7.019073 52 Au 11.165083 5.454436 10.217138 53 S 10.499435 3.397454 9.286350 54 Au 13.996626 12.576560 3.895110 55 S 14.883003 14.549919 4.827937 56 Au 14.930162 14.009103 7.116002 57 Au 13.257826 13.345817 10.258711 58 S 15.411511 13.791964 9.412333 59 Au 5.865728 12.157535 3.730071 60 S 3.686265 11.912265 4.589128 61 Au 4.085266 12.248336 6.886684 62 Au 5.375603 11.193842 10.106555 63 S 3.939412 12.805213 9.169053 64 Au 9.990562 9.990549 7.014809 65 C 3.564408 8.401859 3.266377 66 C 7.140147 3.179546 3.955258 67 C 2.588642 8.476207 9.744944 68 C 6.966723 3.933093 10.576649 69 C 2.233769 12.300047 9.629375 70 C 2.746455 13.407850 4.087813 71 C 7.943161 10.997976 1.432874 72 C 7.619565 10.704067 12.493533 73 C 6.134195 15.638179 10.468493 74 C 12.348599 17.064928 9.986814 75 C 11.901107 16.452619 3.484357 76 C 5.561488 15.988493 4.020559 77 C 12.033276 11.372043 1.512035 78 C 16.657295 14.597730 4.358982 79 C 15.840733 15.500182 9.936226 80 C 11.659014 11.625712 12.578375 81 C 16.715196 10.451940 10.656393 82 C 14.874310 4.373307 9.986623 83 C 14.717481 5.188426 3.441082 84 C 17.465133 10.874025 4.205866 85 C 10.292514 7.609917 1.473399 86 C 10.799374 1.970154 4.233829 87 C 11.723480 2.149319 9.849059 88 C 10.432990 7.676927 12.552364 89 H 3.078694 7.657932 2.622001 90 H 3.289982 9.416782 2.953553 91 H 3.269387 8.249020 4.310686 92 H 6.283620 2.945291 3.310139 93 H 7.514235 2.256693 4.416523 94 H 7.933721 3.658560 3.368837 95 H 3.186739 9.140486 10.380643 96 H 2.159537 7.664503 10.346112 97 H 1.781754 9.040383 9.260820 98 H 7.894443 3.466121 10.929630 99 H 6.800659 3.668628 9.526488 100 H 6.118286 3.605037 11.190499 101 H 2.146914 12.361646 10.721562 102 H 2.014575 11.284232 9.291436 103 H 1.539953 13.008841 9.159848 104 H 1.717937 13.286758 4.450016 105 H 2.757925 13.465339 2.992470 106 H 3.186715 14.313437 4.514603 107 H 7.566371 10.053354 1.841498 108 H 8.970802 10.872073 1.071499 109 H 7.300680 11.334464 0.609361 110 H 7.965479 11.658630 12.081720 111 H 8.469149 10.122131 12.870891 112 H 6.902063 10.880767 13.305180 113 H 6.211900 16.516356 11.122698 114 H 5.237646 15.057705 10.718217 115 H 6.089747 15.947025 9.418525 116 H 11.845029 17.806810 10.619596 117 H 13.243755 17.515144 9.538579 118 H 12.624099 16.184660 10.580628 119 H 11.893226 16.752521 4.538118 120 H 11.523285 17.269475 2.856221 121 H 12.923664 16.186905 3.188967 122 H 4.573261 16.139333 4.473565 123 H 5.567717 15.071203 3.419339 124 H 5.812596 16.853947 3.394183 125 H 11.421950 10.544354 1.132247 126 H 12.664202 11.766375 0.705007 127 H 11.392350 12.167181 1.909349 128 H 16.715669 14.698679 3.267767 129 H 17.179687 13.692932 4.680127 130 H 17.103877 15.478211 4.838089 131 H 15.126815 16.229363 9.543998 132 H 16.845146 15.716959 9.550760 133 H 15.847538 15.528044 11.032649 134 H 10.722587 11.252868 13.011776 135 H 12.245678 12.135282 13.353280 136 H 12.241261 10.800109 12.154104 137 H 16.684967 11.500651 10.976305 138 H 17.010113 10.399731 9.602618 139 H 17.420526 9.885373 11.277462 140 H 14.803040 3.390277 9.503612 141 H 13.975234 4.570776 10.583482 142 H 15.764571 4.401590 10.628094 143 H 14.973041 5.009358 4.491235 144 H 15.618671 5.141252 2.816798 145 H 13.985159 4.442064 3.109429 146 H 18.089537 11.635500 4.690677 147 H 16.686759 11.350594 3.597615 148 H 18.096849 10.233404 3.576388 149 H 11.281980 7.806684 1.901582 150 H 9.858991 8.533629 1.070490 151 H 10.371065 6.859861 0.676017 152 H 9.754570 1.949157 4.554906 153 H 11.349114 1.140187 4.695572 154 H 10.860421 1.899519 3.140695 155 H 12.737955 2.412825 9.537845 156 H 11.434940 1.186321 9.409017 157 H 11.669257 2.092644 10.943482 158 H 10.523764 8.699459 12.937459 159 H 10.596704 6.959675 13.366934 160 H 9.441805 7.523371 12.111074 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.368E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.188649 Norm of Displacement of Cartesian Coordinates: 0.172330 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 64 -18979.0487107 -0.0000567 0.000482 0.040168 Step 64 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.566897E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.482352E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.401677E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649186Ha -20.4667764Ha 1.52E-02 27.3m 1 Ef -18978.642227Ha -20.4598171Ha 1.18E-02 27.4m 2 Ef -18978.650377Ha -20.4679667Ha 2.44E-03 27.4m 3 Ef -18978.649739Ha -20.4673288Ha 1.17E-03 27.4m 4 Ef -18978.649651Ha -20.4672408Ha 8.17E-04 27.4m 5 Ef -18978.649615Ha -20.4672052Ha 5.57E-04 27.4m 6 Ef -18978.649616Ha -20.4672059Ha 9.07E-05 27.5m 7 Ef -18978.649637Ha -20.4672265Ha 3.85E-05 27.5m 8 Ef -18978.649641Ha -20.4672305Ha 1.78E-05 27.5m 9 Ef -18978.649642Ha -20.4672318Ha 1.08E-05 27.5m 10 Ef -18978.649643Ha -20.4672334Ha 4.63E-06 27.5m 11 Ef -18978.649644Ha -20.4672343Ha 1.95E-06 27.6m 12 Ef -18978.649645Ha -20.4672348Ha 9.03E-07 27.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16576Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.11450Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775276 18.414788 17.691953 -0.000079 0.000737 0.000335 df S 12.835226 18.291361 21.186283 0.000234 0.000177 -0.000145 df Au 16.935750 21.207098 8.756427 -0.000995 -0.001283 -0.000922 df S 15.075419 23.273181 5.122279 0.000483 0.000456 0.000339 df Au 18.017759 24.351932 13.269087 0.000196 0.000229 0.000343 df Au 22.292138 27.287961 14.674192 -0.001378 -0.002602 0.001107 df Au 13.056470 25.760265 11.737745 0.002290 -0.003142 -0.001167 df Au 14.559909 15.389834 13.196955 0.000163 0.000062 0.000208 df Au 9.848096 17.675766 14.424717 0.002957 0.001116 0.001279 df Au 15.911401 10.386600 11.752134 0.001683 0.003751 -0.001456 df Au 23.260566 22.430444 13.364989 0.000088 0.000284 -0.000072 df Au 26.032214 20.082645 17.120191 0.003265 0.000745 0.001442 df Au 21.568939 25.579709 9.563253 0.001273 0.002601 -0.001077 df Au 27.813860 20.541456 12.003773 -0.003853 -0.000508 -0.001555 df Au 13.621795 20.903701 13.227067 -0.000107 0.000335 0.000454 df S 6.826576 14.603259 15.906276 -0.000306 -0.000254 0.000186 df S 31.630980 18.593877 10.466878 0.000671 -0.000338 -0.000258 df Au 24.076512 16.918854 13.366928 -0.000088 -0.000466 0.000026 df Au 19.934200 21.728008 17.765631 0.001052 -0.000508 0.000426 df S 21.175029 24.303852 21.334609 -0.000229 -0.000064 -0.000307 df Au 21.964218 19.450505 8.829602 -0.000851 0.001257 -0.000387 df S 24.816509 20.171836 5.316962 0.000562 -0.000655 -0.000256 df Au 24.421834 11.722681 14.695049 -0.001487 0.002214 0.001178 df S 20.481855 28.293093 6.052502 0.000189 0.000143 0.000061 df S 21.205224 31.398484 16.272414 -0.000190 0.000057 0.000442 df Au 19.773083 13.341774 13.295236 -0.000311 -0.000385 -0.000175 df S 28.498560 10.620404 16.357990 0.000127 0.000001 0.000153 df Au 23.473155 13.297727 9.582341 0.002041 -0.002269 -0.001374 df S 26.379286 12.949626 6.077738 0.000300 0.000270 0.000452 df S 28.420070 18.410107 20.629128 0.000231 -0.000299 -0.000236 df Au 16.233383 12.056028 16.926398 -0.001550 -0.003318 0.001472 df S 13.518381 10.866409 20.395290 0.000031 -0.000440 0.000110 df S 12.387851 8.084474 10.025594 -0.000228 0.000237 -0.000435 df S 12.811622 30.037949 10.183958 -0.000387 0.000612 -0.000084 df Au 20.729474 16.480268 17.777609 -0.001122 -0.000566 0.000759 df S 22.234673 14.077384 21.364241 0.000344 -0.000047 -0.000347 df Au 17.931611 15.984176 8.748369 0.001591 0.000231 -0.000380 df S 17.242975 13.183232 5.188630 -0.000808 -0.000414 0.000173 df Au 14.197897 24.568127 16.906375 -0.002002 0.002232 0.000880 df Au 11.857321 17.812728 9.371815 -0.002925 -0.001025 -0.001423 df S 10.168653 15.557164 5.778215 -0.000456 -0.000108 -0.000319 df S 14.353253 27.521736 20.374416 0.000112 0.000387 -0.000191 df Au 10.186253 12.698088 18.096855 0.000036 0.000252 -0.000153 df Au 11.254182 11.834307 7.944672 0.000473 -0.000013 0.000413 df Au 17.751972 29.466201 18.280757 0.000221 -0.000083 -0.000271 df Au 16.668379 29.178407 8.152106 -0.000008 -0.000132 0.000051 df Au 28.463936 14.528686 18.471327 -0.000199 0.000356 0.000112 df Au 29.000174 15.748083 8.304924 -0.000632 0.000021 -0.000097 df Au 19.547899 9.981355 7.235614 -0.000129 0.000248 0.000042 df S 21.975145 6.669629 8.973722 0.000233 -0.000202 -0.000328 df Au 20.849889 7.068018 13.266172 0.000041 0.000141 0.000273 df Au 21.094411 10.307413 19.308107 0.000290 0.000012 0.000105 df S 19.827963 6.422092 17.550063 -0.000159 -0.000123 0.000318 df Au 26.449696 23.767135 7.359954 -0.000188 0.000151 0.000049 df S 28.113359 27.499276 9.124411 0.000289 -0.000268 -0.000001 df Au 28.212322 26.468021 13.446350 -0.000141 0.000368 -0.000219 df Au 25.062338 25.215897 19.387404 -0.000312 0.000666 0.000371 df S 29.130751 26.049632 17.783328 0.000181 -0.000495 -0.000022 df Au 11.079415 22.970471 7.042703 -0.000333 0.000408 -0.000275 df S 6.963088 22.504505 8.668323 0.000229 0.000125 0.000326 df Au 7.720365 23.147360 13.008375 -0.000063 -0.000129 0.000102 df Au 10.159914 21.160659 19.098979 -0.000911 -0.000460 0.000161 df S 7.452557 24.208413 17.320271 0.000569 0.000075 -0.000148 df Au 18.878620 18.878282 13.255616 -0.000214 -0.000020 -0.000136 df C 6.733707 15.875101 6.172008 0.000248 -0.000061 0.000127 df C 13.497179 6.007991 7.476361 -0.000008 0.000093 0.000355 df C 4.890411 16.025443 18.411929 -0.000171 0.000005 -0.000354 df C 13.164634 7.435443 19.998005 0.000181 0.000041 -0.000204 df C 4.227553 23.262376 18.193927 0.000145 -0.000078 -0.000012 df C 5.183428 25.329331 7.721753 -0.000726 -0.000827 -0.000296 df C 15.007354 20.777016 2.708379 0.000413 0.000176 0.000337 df C 14.401525 20.232753 23.604639 -0.000144 -0.000240 -0.000355 df C 11.597041 29.550667 19.781558 0.000145 0.000011 0.000063 df C 23.343310 32.244228 18.872380 -0.000062 0.000045 -0.000117 df C 22.482025 31.081626 6.577175 -0.000000 -0.000387 -0.000099 df C 10.505574 30.212801 7.595551 0.000087 -0.000248 0.000258 df C 22.743597 21.486000 2.861203 0.000203 -0.000303 0.000573 df C 31.465359 27.597775 8.236180 -0.000353 0.000134 0.000216 df C 29.950107 29.276961 18.770924 -0.000070 -0.000121 0.000186 df C 22.031720 21.975922 23.766731 -0.000274 0.000014 -0.000571 df C 31.588830 19.747978 20.144179 0.000067 0.000314 -0.000057 df C 28.104190 8.263599 18.873692 -0.000221 -0.000024 -0.000161 df C 27.814228 9.816099 6.498094 0.000001 0.000002 -0.000033 df C 33.007583 20.557306 7.958783 -0.000467 0.000068 0.000326 df C 19.451432 14.379116 2.784998 0.000019 0.000267 -0.000125 df C 20.423178 3.721150 7.995046 0.000145 0.000142 -0.000387 df C 22.134259 4.060541 18.620376 -0.000486 0.000034 -0.000010 df C 19.714014 14.508046 23.716030 0.000243 0.000055 -0.000386 df H 5.816320 14.471949 4.950869 -0.000035 0.000076 -0.000072 df H 6.211713 17.793808 5.586046 -0.000074 0.000020 0.000014 df H 6.178508 15.580402 8.145159 0.000002 0.000000 0.000009 df H 11.878004 5.549844 6.263122 0.000019 0.000047 -0.000076 df H 14.214332 4.271324 8.353975 0.000002 0.000025 -0.000038 df H 14.988831 6.916505 6.360331 -0.000083 0.000028 -0.000098 df H 6.023029 17.267607 19.624708 0.000031 -0.000031 0.000104 df H 4.058963 14.496284 19.539878 0.000110 0.000008 0.000126 df H 3.379617 17.105227 17.490388 0.000103 -0.000011 0.000038 df H 14.919503 6.552711 20.659835 -0.000063 0.000014 0.000101 df H 12.843950 6.935617 18.014684 -0.000061 0.000004 0.000014 df H 11.565127 6.815274 21.163283 -0.000033 -0.000038 -0.000002 df H 4.060535 23.394709 20.256869 -0.000065 -0.000012 -0.000005 df H 3.813809 21.337320 17.571442 -0.000021 -0.000048 0.000066 df H 2.916951 24.593801 17.293949 -0.000077 -0.000158 -0.000064 df H 3.251017 25.116845 8.440563 0.000198 0.000094 0.000168 df H 5.171555 25.417733 5.650711 0.000471 0.000269 0.000019 df H 6.036492 27.044702 8.496926 0.000009 0.000071 0.000163 df H 14.291868 18.993165 3.480314 -0.000298 0.000024 -0.000132 df H 16.949830 20.536503 2.027649 0.000012 -0.000019 0.000036 df H 13.794898 21.411966 1.150382 -0.000110 -0.000029 -0.000052 df H 15.056705 22.035379 22.824395 -0.000061 0.000093 0.000067 df H 16.008893 19.134057 24.315875 0.000070 0.000036 0.000030 df H 13.050134 20.570014 25.141704 0.000022 -0.000057 0.000062 df H 11.742196 31.211632 21.016263 -0.000088 -0.000064 0.000091 df H 9.903887 28.452972 20.254779 -0.000019 -0.000031 -0.000083 df H 11.512611 30.133970 17.797311 0.000012 -0.000022 0.000013 df H 22.390509 33.643126 20.070893 -0.000046 -0.000090 0.000108 df H 25.033289 33.098075 18.025590 -0.000062 0.000080 0.000003 df H 23.864424 30.579042 19.991693 0.000092 -0.000025 -0.000054 df H 22.466207 31.654039 8.566815 -0.000079 0.000140 -0.000014 df H 21.769096 32.622853 5.386198 -0.000016 0.000089 0.000057 df H 24.414586 30.578911 6.020352 -0.000015 0.000003 0.000063 df H 8.637685 30.499972 8.449930 0.000016 0.000171 -0.000010 df H 10.519248 28.481097 6.456904 0.000033 0.000040 -0.000034 df H 10.979980 31.848813 6.411830 -0.000002 0.000030 -0.000056 df H 21.595102 19.919856 2.136214 -0.000015 0.000007 -0.000041 df H 23.934530 22.240779 1.339604 0.000012 0.000102 -0.000065 df H 21.523494 22.981332 3.612298 0.000045 0.000179 -0.000119 df H 31.576014 27.784171 6.173466 0.000098 -0.000044 -0.000004 df H 32.457441 25.891062 8.844417 0.000079 -0.000103 -0.000136 df H 32.306996 29.264240 9.139231 0.000116 -0.000104 0.000092 df H 28.590494 30.655495 18.049728 0.000045 0.000069 -0.000093 df H 31.839332 29.690213 18.021224 -0.000006 0.000073 -0.000042 df H 29.987490 29.325009 20.842845 -0.000012 0.000040 -0.000024 df H 20.261741 21.276887 24.589968 0.000010 0.000074 0.000141 df H 23.143820 22.937930 25.229484 0.000122 -0.000025 0.000075 df H 23.128937 20.410815 22.969988 0.000238 0.000075 0.000138 df H 31.530834 21.727983 20.753683 -0.000025 -0.000089 0.000032 df H 32.145858 19.653839 18.152455 0.000031 -0.000152 -0.000004 df H 32.923639 18.675058 21.313893 0.000027 -0.000017 -0.000018 df H 27.953966 6.407261 17.960261 0.000126 -0.000020 -0.000031 df H 26.413832 8.645410 20.011202 0.000072 0.000025 0.000050 df H 29.794331 8.306986 20.075266 0.000011 0.000005 0.000009 df H 28.296707 9.472072 8.481796 -0.000032 -0.000032 -0.000017 df H 29.518491 9.732621 5.319797 0.000028 0.000014 0.000062 df H 26.433217 8.404802 5.866592 -0.000004 -0.000035 -0.000019 df H 34.175522 22.003237 8.879037 0.000108 -0.000081 0.000006 df H 31.537167 21.448854 6.801466 0.000036 -0.000028 -0.000051 df H 34.213940 19.353221 6.774842 0.000131 -0.000028 -0.000118 df H 21.319806 14.753918 3.596232 0.000017 -0.000100 -0.000028 df H 18.629380 16.122831 2.023004 -0.000024 -0.000044 0.000048 df H 19.605742 12.960511 1.279992 0.000058 -0.000010 -0.000013 df H 18.446704 3.678440 8.595119 0.000009 -0.000102 0.000162 df H 21.460891 2.153339 8.870184 -0.000038 -0.000012 0.000092 df H 20.545594 3.588571 5.929571 -0.000088 0.000069 0.000049 df H 24.055696 4.563042 18.049748 0.000086 -0.000037 0.000014 df H 21.598640 2.243353 17.776653 0.000068 0.000033 -0.000070 df H 22.016925 3.943844 20.687403 0.000196 0.000165 0.000017 df H 19.883138 16.441045 24.443436 -0.000049 0.000046 -0.000002 df H 20.021997 13.154043 25.256971 -0.000056 -0.000005 0.000060 df H 17.840747 14.217690 22.882470 -0.000030 -0.000092 0.000081 df binding energy -20.8663590Ha -567.80276eV -13094.099kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5534764Ha Electrostatic = -1.5928017Ha Exchange-correlation = 7.3731210Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991242Ha ===================== Total DFT-D energy = -18979.0487691Ha Total Energy Binding E Time Iter Ef -18979.048769Ha -20.8663590Ha 27.7m 14 Df binding energy extrapolated to T=0K -20.8663590 Ha -567.80276 eV Evaluating last optimization step: Predicted energy change = -0.368E-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 8.347917 9.744686 9.362178 2 S 6.792109 9.679372 11.211298 3 Au 8.962013 11.222313 4.633701 4 S 7.977568 12.315637 2.710594 5 Au 9.534588 12.886487 7.021698 6 Au 11.796491 14.440167 7.765248 7 Au 6.909187 13.631745 6.211347 8 Au 7.704772 8.143949 6.983528 9 Au 5.211388 9.353613 7.633231 10 Au 8.419951 5.496352 6.218961 11 Au 12.308962 11.869680 7.072448 12 Au 13.775654 10.627278 9.059615 13 Au 11.413791 13.536199 5.060656 14 Au 14.718461 10.870070 6.352123 15 Au 7.208343 11.061762 6.999462 16 S 3.612469 7.727712 8.417239 17 S 16.738394 9.839456 5.538833 18 Au 12.740742 8.953072 7.073474 19 Au 10.548724 11.497967 9.401167 20 S 11.205343 12.861044 11.289789 21 Au 11.622963 10.292764 4.672424 22 S 13.132331 10.674476 2.813615 23 Au 12.923478 6.203376 7.776285 24 S 10.838531 14.972060 3.202846 25 S 11.221321 16.615362 8.610991 26 Au 10.463465 7.060163 7.035536 27 S 15.080788 5.620076 8.656275 28 Au 12.421459 7.036854 5.070756 29 S 13.959317 6.852647 3.216201 30 S 15.039253 9.742209 10.916465 31 Au 8.590336 6.379775 8.957064 32 S 7.153619 5.750256 10.792723 33 S 6.555368 4.278120 5.305316 34 S 6.779618 15.895398 5.389118 35 Au 10.969565 8.720982 9.407506 36 S 11.766082 7.449431 11.305470 37 Au 9.489000 8.458462 4.629437 38 S 9.124590 6.976266 2.745705 39 Au 7.513203 13.000893 8.946469 40 Au 6.274624 9.426090 4.959351 41 S 5.381019 8.232497 3.057700 42 S 7.595414 14.563875 10.781677 43 Au 5.390333 6.719539 9.576443 44 Au 5.955457 6.262446 4.204139 45 Au 9.393939 15.592842 9.673760 46 Au 8.820527 15.440548 4.313909 47 Au 15.062466 7.688250 9.774605 48 Au 15.346231 8.333527 4.394776 49 Au 10.344302 5.281906 3.828922 50 S 11.628746 3.529416 4.748689 51 Au 11.033286 3.740234 7.020156 52 Au 11.162681 5.454448 10.217410 53 S 10.492506 3.398425 9.287093 54 Au 13.996577 12.577026 3.894720 55 S 14.876949 14.551990 4.828430 56 Au 14.929318 14.006274 7.115502 57 Au 13.262418 13.343678 10.259373 58 S 15.415329 13.784872 9.410532 59 Au 5.862974 12.155450 3.726838 60 S 3.684707 11.908871 4.587079 61 Au 4.085441 12.249056 6.883735 62 Au 5.376395 11.197738 10.106745 63 S 3.943723 12.810540 9.165493 64 Au 9.990135 9.989956 7.014570 65 C 3.563324 8.400742 3.266086 66 C 7.142399 3.179292 3.956320 67 C 2.587894 8.480299 9.743173 68 C 6.966425 3.934667 10.582489 69 C 2.237125 12.309919 9.627811 70 C 2.742952 13.403705 4.086176 71 C 7.941550 10.994723 1.433212 72 C 7.620959 10.706712 12.491037 73 C 6.136890 15.637540 10.467950 74 C 12.352748 17.062911 9.986833 75 C 11.896976 16.447688 3.480491 76 C 5.559311 15.987926 4.019393 77 C 12.035393 11.369902 1.514083 78 C 16.650751 14.604114 4.358399 79 C 15.848914 15.492701 9.933145 80 C 11.658684 11.629157 12.576812 81 C 16.716089 10.450180 10.659840 82 C 14.872097 4.372908 9.987528 83 C 14.718656 5.194456 3.438643 84 C 17.466861 10.878458 4.211607 85 C 10.293255 7.609101 1.473757 86 C 10.807480 1.969148 4.230796 87 C 11.712946 2.148746 9.853479 88 C 10.432207 7.677327 12.549983 89 H 3.077864 7.658226 2.619887 90 H 3.287097 9.416078 2.956008 91 H 3.269526 8.244794 4.310232 92 H 6.285569 2.936851 3.314302 93 H 7.521900 2.260287 4.420733 94 H 7.931748 3.660057 3.365742 95 H 3.187250 9.137624 10.384949 96 H 2.147911 7.671103 10.340058 97 H 1.788416 9.051696 9.255515 98 H 7.895061 3.467545 10.932714 99 H 6.796726 3.670171 9.532960 100 H 6.120002 3.606488 11.199127 101 H 2.148743 12.379947 10.719473 102 H 2.018181 11.291224 9.298406 103 H 1.543584 13.014479 9.151564 104 H 1.720364 13.291262 4.466554 105 H 2.736669 13.450485 2.990228 106 H 3.194374 14.311440 4.496380 107 H 7.562931 10.050750 1.841703 108 H 8.969464 10.867449 1.072986 109 H 7.299945 11.330725 0.608756 110 H 7.967665 11.660621 12.078150 111 H 8.471541 10.125307 12.867407 112 H 6.905834 10.885183 13.304417 113 H 6.213702 16.516485 11.121327 114 H 5.240911 15.056665 10.718367 115 H 6.092211 15.946210 9.417931 116 H 11.848547 17.803176 10.621059 117 H 13.247046 17.514747 9.538731 118 H 12.628509 16.181732 10.579148 119 H 11.888605 16.750596 4.533363 120 H 11.519709 17.263270 2.850253 121 H 12.919642 16.181663 3.185833 122 H 4.570866 16.139890 4.471510 123 H 5.566546 15.071548 3.416846 124 H 5.810355 16.853666 3.392994 125 H 11.427636 10.541134 1.130436 126 H 12.665608 11.769313 0.708888 127 H 11.389742 12.161197 1.911546 128 H 16.709307 14.702750 3.266858 129 H 17.175738 13.700960 4.680264 130 H 17.096126 15.485969 4.836273 131 H 15.129438 16.222189 9.551504 132 H 16.848649 15.711384 9.536421 133 H 15.868696 15.518127 11.029558 134 H 10.722051 11.259244 13.012451 135 H 12.247182 12.138230 13.350868 136 H 12.239306 10.800938 12.155194 137 H 16.685399 11.497954 10.982376 138 H 17.010856 10.400364 9.605865 139 H 17.422440 9.882415 11.278827 140 H 14.792602 3.390576 9.504161 141 H 13.977598 4.574954 10.589472 142 H 15.766481 4.395868 10.623374 143 H 14.973972 5.012405 4.488373 144 H 15.620513 5.150281 2.815115 145 H 13.987856 4.447630 3.104467 146 H 18.084908 11.643612 4.698584 147 H 16.688750 11.350245 3.599181 148 H 18.105238 10.241283 3.585092 149 H 11.281956 7.807437 1.903044 150 H 9.858243 8.531835 1.070528 151 H 10.374912 6.858407 0.677343 152 H 9.761575 1.946547 4.548341 153 H 11.356614 1.139498 4.693899 154 H 10.872260 1.898990 3.137794 155 H 12.729726 2.414658 9.551515 156 H 11.429508 1.187131 9.407000 157 H 11.650855 2.086993 10.947302 158 H 10.521704 8.700226 12.934909 159 H 10.595185 6.960820 13.365414 160 H 9.440917 7.523677 12.108882 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.380E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.227131 Norm of Displacement of Cartesian Coordinates: 0.176901 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 65 -18979.0487691 -0.0000584 0.000470 0.044832 Step 65 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.583757E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.469540E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.448324E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649290Ha -20.4668802Ha 1.52E-02 27.8m 1 Ef -18978.642286Ha -20.4598765Ha 1.18E-02 27.8m 2 Ef -18978.650424Ha -20.4680141Ha 2.43E-03 27.8m 3 Ef -18978.649797Ha -20.4673868Ha 1.17E-03 27.8m 4 Ef -18978.649709Ha -20.4672993Ha 8.17E-04 27.8m 5 Ef -18978.649674Ha -20.4672644Ha 5.59E-04 27.9m 6 Ef -18978.649675Ha -20.4672650Ha 9.08E-05 27.9m 7 Ef -18978.649696Ha -20.4672856Ha 3.85E-05 27.9m 8 Ef -18978.649700Ha -20.4672897Ha 1.78E-05 27.9m 9 Ef -18978.649701Ha -20.4672910Ha 1.08E-05 27.9m 10 Ef -18978.649703Ha -20.4672925Ha 4.89E-06 28.0m 11 Ef -18978.649704Ha -20.4672935Ha 1.98E-06 28.0m 12 Ef -18978.649704Ha -20.4672939Ha 9.03E-07 28.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16576Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.11449Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775975 18.411118 17.693805 -0.000037 0.000633 0.000321 df S 12.833898 18.297075 21.187885 0.000255 0.000276 -0.000060 df Au 16.935930 21.205684 8.755483 -0.000968 -0.001290 -0.000904 df S 15.072209 23.269130 5.120979 0.000418 0.000523 0.000385 df Au 18.015931 24.351805 13.265022 0.000228 0.000213 0.000241 df Au 22.292951 27.283757 14.677455 -0.001385 -0.002574 0.001249 df Au 13.053224 25.758736 11.735635 0.002281 -0.003209 -0.001139 df Au 14.560756 15.392193 13.199768 0.000324 0.000069 0.000352 df Au 9.846584 17.673052 14.427795 0.002789 0.000995 0.001373 df Au 15.907983 10.387911 11.749580 0.001552 0.003654 -0.001579 df Au 23.257371 22.425198 13.369677 -0.000090 0.000332 -0.000074 df Au 26.033568 20.076626 17.125532 0.003273 0.000707 0.001493 df Au 21.570330 25.571656 9.563758 0.001269 0.002485 -0.001060 df Au 27.812842 20.539659 12.007243 -0.003795 -0.000582 -0.001605 df Au 13.620535 20.903990 13.226884 -0.000029 0.000423 0.000282 df S 6.828964 14.600247 15.913672 -0.000349 -0.000295 0.000153 df S 31.634027 18.598608 10.471553 0.000724 -0.000260 -0.000234 df Au 24.075232 16.917021 13.370421 -0.000168 -0.000449 0.000137 df Au 19.929528 21.733192 17.767698 0.001122 -0.000488 0.000535 df S 21.180152 24.309502 21.330870 -0.000174 -0.000258 -0.000295 df Au 21.963490 19.443070 8.830135 -0.000903 0.001157 -0.000422 df S 24.819269 20.170005 5.321167 0.000544 -0.000555 -0.000266 df Au 24.418668 11.720803 14.696156 -0.001318 0.002186 0.001247 df S 20.477594 28.283255 6.050955 0.000111 0.000267 0.000046 df S 21.211745 31.396978 16.272647 -0.000247 0.000072 0.000257 df Au 19.769119 13.341421 13.297648 -0.000424 -0.000362 -0.000251 df S 28.494315 10.618154 16.356629 0.000037 0.000213 0.000029 df Au 23.466803 13.296816 9.584481 0.001961 -0.002286 -0.001393 df S 26.375341 12.961339 6.080664 0.000362 0.000202 0.000525 df S 28.421336 18.401737 20.635339 0.000418 -0.000407 -0.000229 df Au 16.227581 12.057292 16.925457 -0.001496 -0.003167 0.001238 df S 13.521685 10.871496 20.406768 -0.000121 -0.000407 0.000170 df S 12.388683 8.083816 10.023629 -0.000169 0.000274 -0.000245 df S 12.807932 30.036140 10.179101 -0.000563 0.000670 -0.000177 df Au 20.733953 16.487294 17.778602 -0.001057 -0.000453 0.000697 df S 22.235233 14.080950 21.364525 0.000295 0.000137 -0.000274 df Au 17.927466 15.982754 8.750412 0.001563 0.000333 -0.000316 df S 17.244346 13.178908 5.191289 -0.000944 -0.000415 0.000327 df Au 14.199066 24.570971 16.905071 -0.002034 0.002296 0.000957 df Au 11.856277 17.812708 9.374166 -0.002794 -0.000882 -0.001232 df S 10.169027 15.557264 5.775699 -0.000514 -0.000177 -0.000502 df S 14.356842 27.522217 20.374915 0.000082 0.000306 -0.000115 df Au 10.188407 12.701866 18.111792 0.000250 0.000205 -0.000053 df Au 11.255711 11.833496 7.940198 0.000480 0.000061 0.000402 df Au 17.757538 29.465758 18.281703 0.000270 -0.000086 -0.000271 df Au 16.666115 29.172641 8.148912 0.000185 -0.000156 -0.000043 df Au 28.462761 14.524235 18.472403 -0.000271 0.000345 0.000110 df Au 28.999121 15.754519 8.309939 -0.000738 -0.000050 -0.000118 df Au 19.552275 9.975665 7.234442 -0.000030 0.000087 -0.000028 df S 21.982039 6.668619 8.976573 0.000299 0.000062 -0.000298 df Au 20.847617 7.059033 13.266852 0.000006 -0.000117 0.000289 df Au 21.092947 10.309883 19.308893 0.000384 -0.000080 0.000177 df S 19.817004 6.427081 17.549991 -0.000264 -0.000016 0.000242 df Au 26.450861 23.766623 7.361967 -0.000063 0.000172 0.000082 df S 28.104315 27.503146 9.124154 0.000097 -0.000283 -0.000131 df Au 28.212361 26.463231 13.445073 -0.000081 0.000379 -0.000100 df Au 25.070863 25.215103 19.387645 -0.000194 0.000802 0.000388 df S 29.138437 26.037069 17.779474 0.000038 -0.000699 -0.000017 df Au 11.075208 22.970252 7.038644 -0.000326 0.000508 -0.000260 df S 6.959124 22.500090 8.662395 0.000359 -0.000214 0.000241 df Au 7.718364 23.150310 13.001661 -0.000155 -0.000143 0.000017 df Au 10.160666 21.165399 19.096836 -0.000884 -0.000601 0.000241 df S 7.459810 24.218675 17.313714 0.000689 0.000284 -0.000060 df Au 18.877920 18.878100 13.256960 -0.000160 -0.000093 -0.000124 df C 6.733164 15.870837 6.167139 0.000174 -0.000074 0.000172 df C 13.505112 6.003914 7.479598 0.000223 0.000129 0.000260 df C 4.887611 16.032650 18.408920 -0.000084 0.000232 -0.000432 df C 13.164449 7.440384 20.012402 0.000158 0.000033 -0.000252 df C 4.232625 23.281938 18.191710 0.000058 -0.000035 -0.000103 df C 5.174608 25.323820 7.716916 -0.000732 -0.000396 -0.000181 df C 15.004111 20.769874 2.709469 0.000339 0.000118 0.000297 df C 14.404425 20.241087 23.600110 -0.000422 -0.000353 -0.000440 df C 11.601407 29.551792 19.779953 0.000024 -0.000190 0.000020 df C 23.350972 32.239855 18.874349 0.000170 0.000062 0.000001 df C 22.477108 31.072846 6.569322 -0.000073 -0.000451 -0.000003 df C 10.504184 30.210090 7.589957 0.000078 -0.000474 0.000486 df C 22.745830 21.481129 2.865277 0.000383 -0.000249 0.000727 df C 31.455863 27.609246 8.233173 -0.000386 0.000202 0.000244 df C 29.967096 29.263605 18.764447 -0.000114 0.000029 0.000083 df C 22.028581 21.983779 23.765687 -0.000309 0.000274 -0.000821 df C 31.589103 19.741252 20.154584 -0.000105 0.000330 0.000021 df C 28.099362 8.260893 18.873252 -0.000246 -0.000044 0.000061 df C 27.814005 9.828650 6.486695 -0.000070 0.000120 -0.000134 df C 33.009018 20.564608 7.964599 -0.000339 0.000054 0.000351 df C 19.452655 14.376926 2.786702 0.000010 0.000370 -0.000372 df C 20.437897 3.716839 7.992420 0.000041 0.000091 -0.000240 df C 22.114173 4.060208 18.628897 -0.000411 0.000130 -0.000029 df C 19.714649 14.509679 23.715590 0.000381 -0.000155 -0.000488 df H 5.818789 14.468306 4.943104 -0.000021 0.000101 -0.000089 df H 6.209377 17.789553 5.582752 -0.000083 0.000009 -0.000008 df H 6.177012 15.572880 8.139422 0.000020 -0.000012 -0.000009 df H 11.885630 5.529645 6.272462 -0.000027 -0.000024 -0.000100 df H 14.232569 4.274906 8.363690 -0.000103 -0.000009 -0.000020 df H 14.989295 6.915962 6.356714 -0.000101 0.000042 -0.000087 df H 6.021061 17.263248 19.632550 0.000049 -0.000106 0.000160 df H 4.035704 14.507984 19.527926 0.000051 -0.000012 0.000139 df H 3.390253 17.124419 17.479609 0.000045 -0.000107 0.000032 df H 14.921731 6.557538 20.667534 -0.000064 0.000030 0.000085 df H 12.836183 6.939702 18.030578 -0.000078 -0.000003 0.000019 df H 11.569497 6.820845 21.184198 -0.000013 -0.000063 0.000027 df H 4.064944 23.425926 20.254017 -0.000097 -0.000034 0.000044 df H 3.817710 21.353089 17.581532 0.000007 -0.000063 0.000112 df H 2.923305 24.608743 17.283163 -0.000079 -0.000177 -0.000068 df H 3.252927 25.123368 8.466868 0.000283 0.000101 0.000082 df H 5.126722 25.390807 5.645526 0.000273 0.000193 0.000008 df H 6.044288 27.044439 8.460235 0.000040 -0.000000 0.000097 df H 14.288806 18.986753 3.483052 -0.000263 0.000020 -0.000150 df H 16.946832 20.528418 2.029563 0.000019 -0.000039 0.000034 df H 13.792225 21.403476 1.150604 -0.000087 -0.000032 -0.000036 df H 15.061698 22.040994 22.815149 0.000033 0.000067 0.000054 df H 16.013093 19.143329 24.310491 0.000173 0.000079 0.000015 df H 13.057003 20.583866 25.139400 0.000058 -0.000029 0.000086 df H 11.746583 31.214257 21.012871 -0.000104 0.000005 0.000045 df H 9.907979 28.455277 20.253860 0.000041 -0.000004 -0.000043 df H 11.518591 30.135208 17.795634 0.000059 0.000072 0.000023 df H 22.398008 33.638100 20.073521 -0.000066 -0.000097 0.000113 df H 25.041017 33.093818 18.028161 -0.000119 0.000100 0.000006 df H 23.869708 30.573167 19.992436 0.000033 -0.000030 -0.000040 df H 22.460804 31.650149 8.557443 -0.000097 0.000137 -0.000034 df H 21.765196 32.610988 5.373695 0.000031 0.000093 0.000014 df H 24.409758 30.569193 6.013552 -0.000023 0.000021 0.000018 df H 8.635771 30.499373 8.442379 0.000047 0.000265 -0.000025 df H 10.519267 28.479294 6.450019 0.000100 0.000101 -0.000091 df H 10.979546 31.846022 6.405986 -0.000005 0.000073 -0.000110 df H 21.604459 19.912059 2.134640 -0.000083 -0.000000 -0.000057 df H 23.935601 22.244132 1.346911 0.000006 0.000047 -0.000087 df H 21.516423 22.968414 3.617100 -0.000037 0.000130 -0.000146 df H 31.565929 27.788835 6.169652 0.000134 -0.000101 -0.000068 df H 32.452630 25.906705 8.845804 0.000086 -0.000137 -0.000135 df H 32.294109 29.280145 9.131443 0.000155 -0.000078 0.000116 df H 28.598283 30.643070 18.062316 0.000025 0.000053 -0.000070 df H 31.848549 29.678715 17.995955 0.000046 0.000028 -0.000011 df H 30.026557 29.307157 20.836172 0.000009 0.000057 -0.000001 df H 20.256698 21.292014 24.591175 0.000015 0.000033 0.000186 df H 23.144261 22.943656 25.227196 0.000116 -0.000041 0.000105 df H 23.119488 20.412240 22.972674 0.000194 0.000009 0.000158 df H 31.530475 21.719357 20.769915 -0.000032 -0.000113 0.000019 df H 32.146874 19.653984 18.162684 0.000059 -0.000144 -0.000008 df H 32.925079 18.665294 21.320417 0.000085 -0.000040 -0.000045 df H 27.932235 6.406069 17.959285 0.000117 -0.000070 -0.000041 df H 26.416979 8.651970 20.019016 0.000072 0.000013 0.000011 df H 29.796781 8.293405 20.064617 0.000028 -0.000003 -0.000037 df H 28.298542 9.477761 8.468750 -0.000022 -0.000021 -0.000005 df H 29.517863 9.752198 5.307287 0.000042 0.000023 0.000077 df H 26.435278 8.416933 5.850887 0.000016 -0.000068 -0.000024 df H 34.165566 22.018456 8.886401 0.000057 -0.000071 0.000004 df H 31.538240 21.446617 6.800165 0.000017 -0.000039 -0.000093 df H 34.225572 19.364681 6.787069 0.000106 -0.000009 -0.000126 df H 21.319942 14.754351 3.599380 0.000037 -0.000120 -0.000033 df H 18.628908 16.119209 2.023630 0.000006 -0.000030 0.000095 df H 19.611008 12.956574 1.283943 0.000132 -0.000045 0.000039 df H 18.458996 3.672395 8.584182 -0.000011 -0.000067 0.000104 df H 21.474747 2.150703 8.871557 -0.000000 -0.000028 0.000040 df H 20.568831 3.582724 5.927344 -0.000075 0.000000 -0.000003 df H 24.040424 4.565557 18.077112 0.000081 -0.000037 0.000015 df H 21.586295 2.246173 17.773290 0.000065 -0.000005 -0.000052 df H 21.978731 3.933215 20.694390 0.000163 0.000084 0.000033 df H 19.881987 16.442786 24.443912 -0.000100 0.000104 0.000019 df H 20.022743 13.155846 25.256620 -0.000050 0.000021 0.000075 df H 17.841136 14.220031 22.882183 -0.000056 -0.000026 0.000089 df binding energy -20.8664175Ha -567.80435eV -13094.136kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5460636Ha Electrostatic = -1.5998484Ha Exchange-correlation = 7.3726958Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991235Ha ===================== Total DFT-D energy = -18979.0488275Ha Total Energy Binding E Time Iter Ef -18979.048828Ha -20.8664175Ha 28.1m 14 Df binding energy extrapolated to T=0K -20.8664175 Ha -567.80435 eV Evaluating last optimization step: Predicted energy change = -0.380E-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 8.348286 9.742744 9.363159 2 S 6.791406 9.682395 11.212146 3 Au 8.962108 11.221565 4.633202 4 S 7.975870 12.313493 2.709906 5 Au 9.533620 12.886420 7.019547 6 Au 11.796922 14.437942 7.766975 7 Au 6.907468 13.630936 6.210231 8 Au 7.705220 8.145198 6.985016 9 Au 5.210588 9.352176 7.634860 10 Au 8.418142 5.497046 6.217610 11 Au 12.307271 11.866904 7.074928 12 Au 13.776371 10.624093 9.062441 13 Au 11.414527 13.531938 5.060923 14 Au 14.717922 10.869120 6.353959 15 Au 7.207677 11.061915 6.999366 16 S 3.613732 7.726118 8.421153 17 S 16.740006 9.841960 5.541307 18 Au 12.740064 8.952102 7.075322 19 Au 10.546252 11.500710 9.402261 20 S 11.208054 12.864035 11.287810 21 Au 11.622578 10.288830 4.672706 22 S 13.133791 10.673507 2.815840 23 Au 12.921803 6.202382 7.776871 24 S 10.836276 14.966854 3.202028 25 S 11.224772 16.614565 8.611114 26 Au 10.461367 7.059976 7.036812 27 S 15.078542 5.618885 8.655555 28 Au 12.418097 7.036372 5.071889 29 S 13.957229 6.858845 3.217749 30 S 15.039923 9.737780 10.919751 31 Au 8.587266 6.380444 8.956566 32 S 7.155367 5.752948 10.798796 33 S 6.555809 4.277771 5.304276 34 S 6.777666 15.894441 5.386548 35 Au 10.971936 8.724700 9.408031 36 S 11.766378 7.451318 11.305620 37 Au 9.486806 8.457709 4.630518 38 S 9.125315 6.973978 2.747112 39 Au 7.513822 13.002398 8.945778 40 Au 6.274072 9.426079 4.960595 41 S 5.381217 8.232550 3.056368 42 S 7.597314 14.564130 10.781941 43 Au 5.391473 6.721538 9.584348 44 Au 5.956266 6.262016 4.201772 45 Au 9.396884 15.592608 9.674261 46 Au 8.819328 15.437497 4.312219 47 Au 15.061844 7.685894 9.775175 48 Au 15.345674 8.336932 4.397430 49 Au 10.346618 5.278894 3.828302 50 S 11.632394 3.528881 4.750198 51 Au 11.032084 3.735479 7.020516 52 Au 11.161907 5.455755 10.217826 53 S 10.486707 3.401065 9.287055 54 Au 13.997193 12.576755 3.895785 55 S 14.872163 14.554038 4.828294 56 Au 14.929339 14.003739 7.114826 57 Au 13.266929 13.343258 10.259500 58 S 15.419397 13.778224 9.408492 59 Au 5.860748 12.155334 3.724690 60 S 3.682610 11.906535 4.583942 61 Au 4.084382 12.250617 6.880183 62 Au 5.376793 11.200247 10.105610 63 S 3.947561 12.815971 9.162023 64 Au 9.989765 9.989860 7.015281 65 C 3.563037 8.398485 3.263509 66 C 7.146597 3.177134 3.958033 67 C 2.586412 8.484113 9.741581 68 C 6.966326 3.937281 10.590107 69 C 2.239809 12.320271 9.626638 70 C 2.738285 13.400788 4.083616 71 C 7.939834 10.990944 1.433789 72 C 7.622493 10.711122 12.488641 73 C 6.139200 15.638135 10.467100 74 C 12.356802 17.060596 9.987876 75 C 11.894373 16.443042 3.476335 76 C 5.558575 15.986491 4.016432 77 C 12.036575 11.367324 1.516239 78 C 16.645726 14.610184 4.356807 79 C 15.857904 15.485633 9.929718 80 C 11.657023 11.633315 12.576260 81 C 16.716233 10.446621 10.665347 82 C 14.869542 4.371476 9.987295 83 C 14.718537 5.201098 3.432611 84 C 17.467620 10.882322 4.214684 85 C 10.293902 7.607942 1.474659 86 C 10.815269 1.966866 4.229407 87 C 11.702316 2.148570 9.857988 88 C 10.432543 7.678191 12.549750 89 H 3.079171 7.656298 2.615778 90 H 3.285861 9.413826 2.954265 91 H 3.268734 8.240813 4.307197 92 H 6.289605 2.926162 3.319244 93 H 7.531551 2.262183 4.425874 94 H 7.931993 3.659770 3.363828 95 H 3.186208 9.135318 10.389098 96 H 2.135603 7.677295 10.333733 97 H 1.794045 9.061852 9.249811 98 H 7.896240 3.470100 10.936788 99 H 6.792615 3.672332 9.541371 100 H 6.122314 3.609436 11.210195 101 H 2.151076 12.396466 10.717964 102 H 2.020245 11.299568 9.303746 103 H 1.546946 13.022386 9.145856 104 H 1.721375 13.294714 4.480474 105 H 2.712945 13.436236 2.987484 106 H 3.198499 14.311301 4.476964 107 H 7.561310 10.047357 1.843152 108 H 8.967877 10.863171 1.073999 109 H 7.298531 11.326232 0.608874 110 H 7.970307 11.663592 12.073257 111 H 8.473764 10.130214 12.864558 112 H 6.909468 10.892513 13.303197 113 H 6.216024 16.517874 11.119532 114 H 5.243076 15.057884 10.717881 115 H 6.095376 15.946865 9.417044 116 H 11.852515 17.800516 10.622450 117 H 13.251135 17.512494 9.540092 118 H 12.631306 16.178623 10.579541 119 H 11.885746 16.748538 4.528404 120 H 11.517645 17.256992 2.843637 121 H 12.917088 16.176520 3.182235 122 H 4.569853 16.139573 4.467514 123 H 5.566556 15.070593 3.413203 124 H 5.810125 16.852189 3.389902 125 H 11.432587 10.537008 1.129603 126 H 12.666175 11.771088 0.712755 127 H 11.386001 12.154361 1.914087 128 H 16.703970 14.705218 3.264839 129 H 17.173192 13.709238 4.680998 130 H 17.089306 15.494385 4.832151 131 H 15.133560 16.215614 9.558166 132 H 16.853526 15.705300 9.523049 133 H 15.889370 15.508680 11.026027 134 H 10.719383 11.267249 13.013089 135 H 12.247415 12.141260 13.349657 136 H 12.234306 10.801692 12.156616 137 H 16.685209 11.493389 10.990966 138 H 17.011393 10.400441 9.611278 139 H 17.423201 9.877248 11.282279 140 H 14.781102 3.389946 9.503645 141 H 13.979263 4.578426 10.593607 142 H 15.767777 4.388681 10.617738 143 H 14.974944 5.015415 4.481469 144 H 15.620180 5.160641 2.808496 145 H 13.988947 4.454049 3.096156 146 H 18.079639 11.651665 4.702481 147 H 16.689318 11.349061 3.598492 148 H 18.111393 10.247348 3.591562 149 H 11.282028 7.807666 1.904710 150 H 9.857993 8.529918 1.070859 151 H 10.377698 6.856324 0.679433 152 H 9.768080 1.943348 4.542553 153 H 11.363947 1.138103 4.694626 154 H 10.884556 1.895896 3.136616 155 H 12.721644 2.415989 9.565996 156 H 11.422976 1.188623 9.405220 157 H 11.630643 2.081368 10.951000 158 H 10.521095 8.701147 12.935161 159 H 10.595579 6.961774 13.365228 160 H 9.441122 7.524917 12.108730 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.384E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.238787 Norm of Displacement of Cartesian Coordinates: 0.184035 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 66 -18979.0488275 -0.0000584 0.000498 0.041144 Step 66 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.584442E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.498197E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.411440E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649437Ha -20.4670265Ha 1.52E-02 28.2m 1 Ef -18978.642311Ha -20.4599014Ha 1.18E-02 28.2m 2 Ef -18978.650438Ha -20.4680277Ha 2.43E-03 28.2m 3 Ef -18978.649817Ha -20.4674067Ha 1.16E-03 28.2m 4 Ef -18978.649731Ha -20.4673206Ha 8.18E-04 28.3m 5 Ef -18978.649696Ha -20.4672861Ha 5.62E-04 28.3m 6 Ef -18978.649697Ha -20.4672868Ha 9.07E-05 28.3m 7 Ef -18978.649717Ha -20.4673073Ha 3.85E-05 28.3m 8 Ef -18978.649721Ha -20.4673114Ha 1.79E-05 28.3m 9 Ef -18978.649723Ha -20.4673127Ha 1.09E-05 28.4m 10 Ef -18978.649724Ha -20.4673140Ha 5.54E-06 28.4m 11 Ef -18978.649725Ha -20.4673151Ha 2.08E-06 28.4m 12 Ef -18978.649726Ha -20.4673156Ha 9.12E-07 28.4m 13 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: -0.11449Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.778161 18.408820 17.695901 0.000086 0.000533 0.000309 df S 12.835132 18.304089 21.190644 0.000300 0.000231 -0.000055 df Au 16.936376 21.205184 8.757694 -0.000921 -0.001334 -0.000752 df S 15.071227 23.264984 5.120582 0.000406 0.000578 0.000441 df Au 18.014444 24.353054 13.261786 0.000242 0.000183 0.000145 df Au 22.293518 27.280929 14.680673 -0.001411 -0.002475 0.001382 df Au 13.049043 25.757781 11.735520 0.002234 -0.003142 -0.001126 df Au 14.559987 15.394559 13.201457 0.000391 0.000077 0.000418 df Au 9.845124 17.671449 14.431312 0.002636 0.000811 0.001455 df Au 15.907915 10.390290 11.747039 0.001490 0.003626 -0.001695 df Au 23.256487 22.421955 13.371225 -0.000120 0.000261 -0.000149 df Au 26.034056 20.073550 17.129677 0.003248 0.000727 0.001489 df Au 21.572366 25.567390 9.564133 0.001300 0.002364 -0.001011 df Au 27.813233 20.540095 12.010384 -0.003757 -0.000672 -0.001612 df Au 13.619828 20.903954 13.226094 0.000066 0.000464 0.000051 df S 6.827329 14.601340 15.916904 -0.000329 -0.000280 0.000062 df S 31.636773 18.604567 10.477765 0.000644 -0.000172 -0.000081 df Au 24.075030 16.918174 13.373099 -0.000222 -0.000346 0.000252 df Au 19.926519 21.738818 17.768346 0.001118 -0.000543 0.000584 df S 21.186718 24.314223 21.327976 -0.000241 -0.000394 -0.000326 df Au 21.962679 19.437595 8.830962 -0.000919 0.001088 -0.000423 df S 24.818568 20.168229 5.323648 0.000510 -0.000534 -0.000104 df Au 24.415137 11.721886 14.698099 -0.001186 0.002177 0.001327 df S 20.476669 28.279197 6.049548 -0.000020 0.000324 0.000004 df S 21.216840 31.395819 16.272156 -0.000219 0.000130 -0.000033 df Au 19.766194 13.344695 13.298728 -0.000517 -0.000355 -0.000355 df S 28.490401 10.613520 16.351544 -0.000054 0.000337 -0.000116 df Au 23.462283 13.297347 9.586764 0.001801 -0.002300 -0.001300 df S 26.373426 12.970821 6.082596 0.000377 -0.000010 0.000426 df S 28.419240 18.392080 20.640073 0.000581 -0.000366 -0.000139 df Au 16.224761 12.061033 16.924612 -0.001418 -0.003059 0.001054 df S 13.521885 10.880750 20.412905 -0.000255 -0.000348 0.000171 df S 12.393796 8.076734 10.027057 -0.000137 0.000232 0.000044 df S 12.807225 30.032479 10.175633 -0.000563 0.000589 -0.000153 df Au 20.738128 16.494516 17.779520 -0.001056 -0.000298 0.000584 df S 22.235270 14.086888 21.367398 0.000339 0.000361 -0.000228 df Au 17.923245 15.982363 8.752792 0.001523 0.000409 -0.000263 df S 17.245343 13.176550 5.194542 -0.001021 -0.000321 0.000418 df Au 14.198825 24.572718 16.903832 -0.002096 0.002311 0.000987 df Au 11.854239 17.813990 9.376885 -0.002676 -0.000728 -0.001029 df S 10.169985 15.551388 5.778885 -0.000546 -0.000202 -0.000598 df S 14.358185 27.521578 20.376183 0.000009 0.000180 0.000011 df Au 10.187461 12.708878 18.120748 0.000436 0.000154 0.000038 df Au 11.259123 11.827252 7.941669 0.000512 0.000179 0.000335 df Au 17.762583 29.464401 18.285368 0.000252 -0.000118 -0.000205 df Au 16.666200 29.168655 8.146015 0.000338 -0.000181 -0.000100 df Au 28.460014 14.517250 18.470990 -0.000324 0.000224 0.000055 df Au 28.999404 15.760974 8.315643 -0.000735 -0.000011 -0.000078 df Au 19.557197 9.971298 7.232162 0.000095 -0.000073 -0.000081 df S 21.990693 6.670448 8.979064 0.000265 0.000281 -0.000157 df Au 20.846243 7.057343 13.265013 -0.000021 -0.000276 0.000195 df Au 21.090243 10.314525 19.311794 0.000400 -0.000201 0.000245 df S 19.806085 6.436258 17.546141 -0.000325 0.000086 0.000031 df Au 26.450817 23.766660 7.359904 0.000037 0.000179 0.000066 df S 28.095643 27.506571 9.121963 -0.000073 -0.000260 -0.000219 df Au 28.211582 26.455981 13.441750 -0.000078 0.000340 0.000072 df Au 25.082542 25.212331 19.389604 0.000025 0.000909 0.000422 df S 29.147919 26.022502 17.772729 -0.000064 -0.000822 -0.000091 df Au 11.072803 22.968290 7.034949 -0.000276 0.000566 -0.000284 df S 6.956596 22.492228 8.657608 0.000376 -0.000580 0.000137 df Au 7.716429 23.151199 12.996509 -0.000193 -0.000163 -0.000074 df Au 10.162013 21.171654 19.097643 -0.000821 -0.000698 0.000365 df S 7.466427 24.229509 17.308300 0.000700 0.000513 0.000023 df Au 18.877729 18.879576 13.258818 -0.000103 -0.000105 -0.000106 df C 6.732607 15.861577 6.163638 -0.000002 -0.000054 0.000146 df C 13.516601 5.994624 7.486167 0.000339 0.000107 0.000029 df C 4.881198 16.040865 18.404428 0.000071 0.000321 -0.000283 df C 13.161135 7.449215 20.023376 0.000045 -0.000005 -0.000180 df C 4.236913 23.306022 18.193919 -0.000101 -0.000013 -0.000162 df C 5.162759 25.311243 7.710688 -0.000168 0.000279 0.000012 df C 15.003663 20.763645 2.709845 0.000117 0.000012 0.000109 df C 14.408870 20.251748 23.598205 -0.000533 -0.000291 -0.000348 df C 11.606680 29.556186 19.777734 -0.000136 -0.000358 -0.000009 df C 23.359534 32.236337 18.873324 0.000336 0.000057 0.000157 df C 22.474696 31.070813 6.565039 -0.000121 -0.000302 0.000095 df C 10.502127 30.204756 7.587635 0.000052 -0.000461 0.000498 df C 22.744284 21.475976 2.865690 0.000409 -0.000053 0.000570 df C 31.446878 27.623163 8.227292 -0.000220 0.000201 0.000167 df C 29.987247 29.246948 18.757439 -0.000098 0.000185 -0.000080 df C 22.023124 21.988518 23.766397 -0.000151 0.000452 -0.000697 df C 31.587426 19.730727 20.166152 -0.000223 0.000182 0.000091 df C 28.092899 8.255123 18.867917 -0.000141 -0.000053 0.000261 df C 27.815233 9.838848 6.475596 -0.000117 0.000175 -0.000194 df C 33.012372 20.570010 7.969499 -0.000049 0.000001 0.000211 df C 19.452191 14.375112 2.788256 0.000024 0.000312 -0.000491 df C 20.458491 3.712690 7.991872 -0.000099 -0.000007 0.000020 df C 22.090082 4.060005 18.634883 -0.000141 0.000207 -0.000033 df C 19.715251 14.514787 23.719527 0.000352 -0.000309 -0.000374 df H 5.822574 14.455813 4.940216 0.000006 0.000086 -0.000071 df H 6.208764 17.778785 5.574649 -0.000048 0.000008 -0.000019 df H 6.173349 15.566299 8.135379 0.000030 -0.000016 -0.000030 df H 11.897495 5.508141 6.283334 -0.000050 -0.000086 -0.000071 df H 14.252104 4.271705 8.375460 -0.000156 -0.000036 -0.000002 df H 14.996029 6.909775 6.359655 -0.000073 0.000044 -0.000045 df H 6.014090 17.265638 19.634064 0.000039 -0.000123 0.000127 df H 4.015554 14.519264 19.516991 -0.000027 -0.000020 0.000078 df H 3.392448 17.139310 17.468529 -0.000060 -0.000152 -0.000005 df H 14.920856 6.566210 20.671867 -0.000032 0.000025 0.000023 df H 12.826418 6.947179 18.042959 -0.000054 -0.000007 0.000008 df H 11.570257 6.831276 21.201276 0.000018 -0.000056 0.000035 df H 4.072412 23.462160 20.255694 -0.000086 -0.000032 0.000070 df H 3.817468 21.374189 17.596004 0.000052 -0.000077 0.000141 df H 2.930301 24.631029 17.279036 -0.000057 -0.000165 -0.000059 df H 3.245812 25.108082 8.473689 0.000089 -0.000052 -0.000068 df H 5.093682 25.362888 5.639343 -0.000063 0.000049 0.000031 df H 6.032562 27.039009 8.435749 -0.000066 -0.000062 0.000021 df H 14.294478 18.979720 3.486703 -0.000156 0.000022 -0.000104 df H 16.946300 20.525518 2.028368 0.000034 -0.000058 0.000051 df H 13.789680 21.394898 1.152013 0.000001 0.000009 -0.000021 df H 15.072802 22.046372 22.806866 0.000109 0.000010 0.000035 df H 16.014386 19.151617 24.312167 0.000198 0.000092 -0.000025 df H 13.062062 20.604304 25.135656 0.000077 -0.000014 0.000074 df H 11.751949 31.216586 21.013638 -0.000090 0.000052 0.000011 df H 9.910469 28.461787 20.245663 0.000095 0.000031 -0.000028 df H 11.530912 30.144901 17.794644 0.000109 0.000184 0.000023 df H 22.411773 33.642394 20.067404 -0.000070 -0.000075 0.000073 df H 25.053868 33.079970 18.025501 -0.000127 0.000094 0.000008 df H 23.869137 30.570197 19.996319 -0.000027 -0.000021 -0.000027 df H 22.458922 31.649008 8.552795 -0.000081 0.000074 -0.000033 df H 21.762114 32.606633 5.366967 0.000076 0.000045 -0.000050 df H 24.407332 30.567514 6.008656 -0.000012 0.000031 -0.000019 df H 8.633582 30.489310 8.441318 0.000048 0.000240 -0.000023 df H 10.520038 28.475204 6.445825 0.000103 0.000108 -0.000098 df H 10.973969 31.842782 6.405088 0.000011 0.000076 -0.000121 df H 21.612179 19.902778 2.129276 -0.000108 -0.000008 -0.000037 df H 23.933467 22.248327 1.351902 -0.000003 -0.000050 -0.000087 df H 21.504749 22.953268 3.620130 -0.000091 0.000028 -0.000110 df H 31.554382 27.802693 6.163627 0.000120 -0.000093 -0.000086 df H 32.448850 25.923788 8.840161 0.000055 -0.000141 -0.000097 df H 32.280154 29.296945 9.124844 0.000138 -0.000053 0.000129 df H 28.612866 30.628731 18.070895 -0.000004 0.000013 -0.000018 df H 31.863590 29.661902 17.976461 0.000079 -0.000026 0.000043 df H 30.061839 29.285115 20.829011 0.000006 0.000055 0.000027 df H 20.246910 21.302616 24.587419 0.000004 -0.000032 0.000123 df H 23.138205 22.945714 25.229792 0.000050 -0.000033 0.000088 df H 23.108253 20.411752 22.975851 0.000053 -0.000059 0.000105 df H 31.529637 21.706998 20.787884 -0.000020 -0.000075 -0.000013 df H 32.146771 19.651841 18.174301 0.000062 -0.000073 -0.000010 df H 32.922537 18.650174 21.328744 0.000100 -0.000043 -0.000052 df H 27.909793 6.402450 17.952541 0.000066 -0.000082 -0.000038 df H 26.416017 8.654383 20.018786 0.000022 -0.000015 -0.000056 df H 29.795260 8.276460 20.052159 0.000032 -0.000012 -0.000074 df H 28.303295 9.482189 8.455786 -0.000017 -0.000000 0.000008 df H 29.517238 9.768020 5.293033 0.000048 0.000031 0.000060 df H 26.437160 8.427638 5.837286 0.000033 -0.000058 -0.000037 df H 34.159649 22.031246 8.890991 -0.000013 -0.000017 -0.000005 df H 31.541094 21.443838 6.799327 -0.000010 -0.000026 -0.000089 df H 34.235608 19.371063 6.798665 0.000013 0.000016 -0.000082 df H 21.319964 14.752205 3.600089 0.000038 -0.000087 -0.000022 df H 18.628896 16.118137 2.026340 0.000039 0.000008 0.000108 df H 19.608988 12.954538 1.285692 0.000123 -0.000051 0.000077 df H 18.476198 3.665701 8.571519 -0.000016 -0.000002 -0.000000 df H 21.495069 2.150511 8.878110 0.000059 -0.000028 -0.000043 df H 20.602093 3.574948 5.927620 -0.000026 -0.000059 -0.000050 df H 24.021193 4.561927 18.097875 0.000034 -0.000040 0.000005 df H 21.562387 2.249190 17.772149 0.000013 -0.000048 0.000013 df H 21.937587 3.927048 20.698907 0.000049 -0.000029 0.000032 df H 19.883816 16.447305 24.449336 -0.000111 0.000123 0.000010 df H 20.023599 13.159693 25.259213 -0.000007 0.000055 0.000063 df H 17.841489 14.228010 22.885651 -0.000060 0.000043 0.000052 df binding energy -20.8664725Ha -567.80585eV -13094.171kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5263480Ha Electrostatic = -1.6187340Ha Exchange-correlation = 7.3718440Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991569Ha ===================== Total DFT-D energy = -18979.0488826Ha Total Energy Binding E Time Iter Ef -18979.048883Ha -20.8664725Ha 28.5m 14 Df binding energy extrapolated to T=0K -20.8664725 Ha -567.80585 eV Evaluating last optimization step: Predicted energy change = -0.384E-04 Ha Actual energy change = -0.551E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.349443 9.741528 9.364268 2 S 6.792060 9.686107 11.213606 3 Au 8.962344 11.221300 4.634372 4 S 7.975350 12.311299 2.709695 5 Au 9.532833 12.887081 7.017835 6 Au 11.797222 14.436446 7.768677 7 Au 6.905256 13.630431 6.210170 8 Au 7.704813 8.146450 6.985910 9 Au 5.209815 9.351328 7.636722 10 Au 8.418106 5.498305 6.216265 11 Au 12.306803 11.865188 7.075748 12 Au 13.776629 10.622465 9.064635 13 Au 11.415604 13.529680 5.061121 14 Au 14.718129 10.869350 6.355621 15 Au 7.207303 11.061896 6.998947 16 S 3.612867 7.726696 8.422863 17 S 16.741459 9.845113 5.544594 18 Au 12.739957 8.952712 7.076739 19 Au 10.544660 11.503687 9.402604 20 S 11.211528 12.866533 11.286279 21 Au 11.622149 10.285933 4.673144 22 S 13.133421 10.672567 2.817153 23 Au 12.919934 6.202955 7.777899 24 S 10.835787 14.964707 3.201283 25 S 11.227468 16.613952 8.610854 26 Au 10.459819 7.061708 7.037384 27 S 15.076471 5.616433 8.652865 28 Au 12.415706 7.036653 5.073097 29 S 13.956216 6.863863 3.218771 30 S 15.038814 9.732670 10.922256 31 Au 8.585774 6.382424 8.956119 32 S 7.155473 5.757845 10.802044 33 S 6.558514 4.274024 5.306090 34 S 6.777292 15.892503 5.384713 35 Au 10.974145 8.728522 9.408517 36 S 11.766398 7.454460 11.307140 37 Au 9.484573 8.457502 4.631778 38 S 9.125842 6.972730 2.748833 39 Au 7.513694 13.003322 8.945123 40 Au 6.272993 9.426757 4.962034 41 S 5.381724 8.229440 3.058054 42 S 7.598024 14.563792 10.782612 43 Au 5.390972 6.725249 9.589087 44 Au 5.958071 6.258712 4.202550 45 Au 9.399554 15.591889 9.676200 46 Au 8.819373 15.435387 4.310685 47 Au 15.060391 7.682198 9.774427 48 Au 15.345824 8.340348 4.400449 49 Au 10.349223 5.276584 3.827095 50 S 11.636974 3.529849 4.751516 51 Au 11.031357 3.734585 7.019542 52 Au 11.160476 5.458212 10.219361 53 S 10.480929 3.405921 9.285018 54 Au 13.997170 12.576775 3.894693 55 S 14.867574 14.555850 4.827135 56 Au 14.928926 13.999902 7.113068 57 Au 13.273109 13.341791 10.260536 58 S 15.424415 13.770515 9.404923 59 Au 5.859475 12.154296 3.722735 60 S 3.681272 11.902375 4.581409 61 Au 4.083358 12.251087 6.877457 62 Au 5.377506 11.203557 10.106037 63 S 3.951063 12.821704 9.159158 64 Au 9.989664 9.990641 7.016264 65 C 3.562742 8.393585 3.261657 66 C 7.152677 3.172219 3.961509 67 C 2.583019 8.488460 9.739204 68 C 6.964573 3.941955 10.595914 69 C 2.242078 12.333015 9.627807 70 C 2.732014 13.394133 4.080320 71 C 7.939596 10.987648 1.433988 72 C 7.624846 10.716763 12.487632 73 C 6.141990 15.640460 10.465926 74 C 12.361333 17.058735 9.987333 75 C 11.893097 16.441966 3.474069 76 C 5.557486 15.983669 4.015203 77 C 12.035757 11.364597 1.516458 78 C 16.640971 14.617548 4.353695 79 C 15.868568 15.476818 9.926009 80 C 11.654135 11.635823 12.576636 81 C 16.715346 10.441051 10.671468 82 C 14.866122 4.368423 9.984472 83 C 14.719188 5.206494 3.426738 84 C 17.469395 10.885180 4.217277 85 C 10.293656 7.606982 1.475482 86 C 10.826167 1.964671 4.229117 87 C 11.689568 2.148462 9.861156 88 C 10.432861 7.680894 12.551833 89 H 3.081174 7.649687 2.614250 90 H 3.285536 9.408128 2.949977 91 H 3.266796 8.237331 4.305057 92 H 6.295883 2.914783 3.324997 93 H 7.541888 2.260489 4.432103 94 H 7.935557 3.656496 3.365385 95 H 3.182519 9.136582 10.389899 96 H 2.124940 7.683264 10.327947 97 H 1.795206 9.069732 9.243947 98 H 7.895777 3.474688 10.939081 99 H 6.787448 3.676289 9.547923 100 H 6.122716 3.614955 11.219232 101 H 2.155027 12.415641 10.718852 102 H 2.020117 11.310734 9.311404 103 H 1.550648 13.034179 9.143672 104 H 1.717610 13.286625 4.484083 105 H 2.695461 13.421462 2.984212 106 H 3.192294 14.308427 4.464006 107 H 7.564312 10.043635 1.845084 108 H 8.967596 10.861636 1.073366 109 H 7.297184 11.321692 0.609619 110 H 7.976183 11.666438 12.068874 111 H 8.474448 10.134599 12.865445 112 H 6.912145 10.903328 13.301216 113 H 6.218864 16.519106 11.119938 114 H 5.244394 15.061329 10.713544 115 H 6.101896 15.951995 9.416520 116 H 11.859799 17.802788 10.619213 117 H 13.257936 17.505166 9.538684 118 H 12.631003 16.177052 10.581596 119 H 11.884750 16.747934 4.525944 120 H 11.516015 17.254687 2.840076 121 H 12.915804 16.175632 3.179644 122 H 4.568695 16.134248 4.466953 123 H 5.566965 15.068429 3.410984 124 H 5.807175 16.850474 3.389426 125 H 11.436673 10.532096 1.126764 126 H 12.665046 11.773308 0.715396 127 H 11.379823 12.146346 1.915690 128 H 16.697860 14.712552 3.261651 129 H 17.171192 13.718278 4.678012 130 H 17.081922 15.503276 4.828660 131 H 15.141277 16.208027 9.562706 132 H 16.861485 15.696403 9.512733 133 H 15.908040 15.497015 11.022238 134 H 10.714203 11.272859 13.011102 135 H 12.244211 12.142349 13.351031 136 H 12.228361 10.801434 12.158297 137 H 16.684765 11.486849 11.000474 138 H 17.011338 10.399307 9.617426 139 H 17.421856 9.869247 11.286685 140 H 14.769226 3.388031 9.500076 141 H 13.978754 4.579702 10.593485 142 H 15.766973 4.379714 10.611146 143 H 14.977459 5.017758 4.474609 144 H 15.619849 5.169014 2.800952 145 H 13.989943 4.459714 3.088958 146 H 18.076508 11.658433 4.704910 147 H 16.690828 11.347590 3.598049 148 H 18.116704 10.250725 3.597699 149 H 11.282039 7.806531 1.905085 150 H 9.857987 8.529351 1.072293 151 H 10.376630 6.855247 0.680359 152 H 9.777183 1.939806 4.535852 153 H 11.374701 1.138001 4.698094 154 H 10.902158 1.891781 3.136761 155 H 12.711468 2.414068 9.576983 156 H 11.410324 1.190220 9.404616 157 H 11.608871 2.078104 10.953390 158 H 10.522062 8.703539 12.938031 159 H 10.596032 6.963810 13.366600 160 H 9.441310 7.529139 12.110565 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.329E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.228078 Norm of Displacement of Cartesian Coordinates: 0.133707 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 67 -18979.0488826 -0.0000551 0.000476 0.027113 Step 67 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.550519E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.475690E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.271134E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649550Ha -20.4671395Ha 1.52E-02 28.6m 1 Ef -18978.642284Ha -20.4598737Ha 1.18E-02 28.6m 2 Ef -18978.650419Ha -20.4680089Ha 2.43E-03 28.6m 3 Ef -18978.649791Ha -20.4673808Ha 1.17E-03 28.6m 4 Ef -18978.649705Ha -20.4672948Ha 8.25E-04 28.7m 5 Ef -18978.649669Ha -20.4672586Ha 5.61E-04 28.7m 6 Ef -18978.649669Ha -20.4672589Ha 9.05E-05 28.7m 7 Ef -18978.649689Ha -20.4672793Ha 3.84E-05 28.7m 8 Ef -18978.649694Ha -20.4672835Ha 1.79E-05 28.7m 9 Ef -18978.649695Ha -20.4672848Ha 1.08E-05 28.8m 10 Ef -18978.649696Ha -20.4672859Ha 5.82E-06 28.8m 11 Ef -18978.649697Ha -20.4672871Ha 2.11E-06 28.8m 12 Ef -18978.649698Ha -20.4672876Ha 9.12E-07 28.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16571Ha -4.509eV Energy of Lowest Unoccupied Molecular Orbital: -0.11452Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.779329 18.404952 17.698211 0.000221 0.000430 0.000280 df S 12.835829 18.308237 21.193698 0.000302 0.000202 -0.000078 df Au 16.936839 21.204350 8.761033 -0.000864 -0.001379 -0.000556 df S 15.072439 23.259674 5.119620 0.000398 0.000533 0.000456 df Au 18.012324 24.353876 13.259056 0.000215 0.000168 0.000071 df Au 22.292083 27.280143 14.680172 -0.001445 -0.002411 0.001420 df Au 13.046109 25.756984 11.735599 0.002228 -0.003036 -0.001089 df Au 14.558192 15.395805 13.202747 0.000403 0.000086 0.000441 df Au 9.842102 17.670448 14.432070 0.002503 0.000665 0.001493 df Au 15.910635 10.392213 11.746956 0.001487 0.003668 -0.001710 df Au 23.255080 22.420295 13.372988 -0.000067 0.000181 -0.000228 df Au 26.034093 20.072637 17.132776 0.003205 0.000720 0.001421 df Au 21.573907 25.565489 9.564497 0.001299 0.002298 -0.000917 df Au 27.812903 20.542666 12.014034 -0.003751 -0.000736 -0.001585 df Au 13.618208 20.903338 13.225569 0.000107 0.000451 -0.000169 df S 6.825014 14.603180 15.918694 -0.000243 -0.000204 -0.000012 df S 31.634365 18.609543 10.479199 0.000506 -0.000087 0.000106 df Au 24.074961 16.920576 13.376063 -0.000255 -0.000228 0.000347 df Au 19.920179 21.744478 17.769782 0.001053 -0.000622 0.000572 df S 21.190556 24.320358 21.325696 -0.000215 -0.000445 -0.000388 df Au 21.961750 19.432831 8.833165 -0.000908 0.001024 -0.000395 df S 24.816009 20.166465 5.326341 0.000495 -0.000470 0.000129 df Au 24.414446 11.724153 14.700059 -0.001137 0.002193 0.001355 df S 20.480343 28.277337 6.046907 -0.000182 0.000313 -0.000043 df S 21.217879 31.394731 16.270783 -0.000103 0.000168 -0.000246 df Au 19.765710 13.348453 13.301333 -0.000544 -0.000372 -0.000414 df S 28.489614 10.609537 16.347652 -0.000118 0.000307 -0.000193 df Au 23.460729 13.298163 9.590183 0.001693 -0.002315 -0.001124 df S 26.369000 12.975129 6.081192 0.000328 -0.000193 0.000226 df S 28.417020 18.386265 20.643529 0.000672 -0.000242 -0.000013 df Au 16.223265 12.064070 16.924505 -0.001367 -0.002992 0.000910 df S 13.521255 10.889266 20.416906 -0.000357 -0.000302 0.000158 df S 12.401361 8.068651 10.030986 -0.000098 0.000137 0.000253 df S 12.810851 30.027732 10.170825 -0.000437 0.000400 -0.000044 df Au 20.741622 16.501970 17.781255 -0.001083 -0.000157 0.000446 df S 22.234091 14.092531 21.371272 0.000383 0.000448 -0.000221 df Au 17.919150 15.981910 8.755382 0.001466 0.000479 -0.000254 df S 17.247277 13.175170 5.197471 -0.000971 -0.000200 0.000390 df Au 14.196746 24.575323 16.901949 -0.002110 0.002331 0.000954 df Au 11.852525 17.814786 9.378753 -0.002619 -0.000649 -0.000881 df S 10.173724 15.544273 5.782605 -0.000537 -0.000225 -0.000604 df S 14.355409 27.521879 20.377049 -0.000075 0.000093 0.000128 df Au 10.186150 12.714144 18.124868 0.000539 0.000123 0.000071 df Au 11.264520 11.820357 7.944644 0.000559 0.000292 0.000240 df Au 17.763024 29.463546 18.287910 0.000187 -0.000156 -0.000135 df Au 16.669811 29.165111 8.141546 0.000408 -0.000195 -0.000126 df Au 28.458602 14.511933 18.470342 -0.000337 0.000105 -0.000013 df Au 28.996426 15.766059 8.315683 -0.000676 0.000094 -0.000042 df Au 19.559579 9.967278 7.231624 0.000167 -0.000168 -0.000083 df S 21.994137 6.669751 8.981502 0.000112 0.000323 0.000015 df Au 20.844911 7.061665 13.263382 -0.000039 -0.000244 0.000070 df Au 21.091348 10.319536 19.312685 0.000496 -0.000303 0.000186 df S 19.800828 6.444663 17.542789 -0.000341 0.000147 -0.000190 df Au 26.453381 23.763398 7.360429 0.000176 0.000055 0.000143 df S 28.094427 27.507217 9.118031 -0.000155 -0.000171 -0.000304 df Au 28.212769 26.450127 13.437727 -0.000143 0.000244 0.000223 df Au 25.087401 25.215411 19.385759 0.000119 0.001159 0.000306 df S 29.154011 26.013281 17.766995 -0.000062 -0.000865 -0.000124 df Au 11.073056 22.969205 7.032907 -0.000212 0.000734 -0.000270 df S 6.956035 22.488042 8.654264 0.000267 -0.000769 0.000012 df Au 7.715605 23.151123 12.993729 -0.000153 -0.000190 -0.000114 df Au 10.160634 21.171172 19.095953 -0.000837 -0.000881 0.000349 df S 7.469146 24.234936 17.305700 0.000621 0.000704 0.000093 df Au 18.876911 18.880892 13.261578 -0.000032 -0.000092 -0.000070 df C 6.734974 15.853677 6.159162 -0.000167 -0.000014 0.000062 df C 13.526385 5.986462 7.490010 0.000277 0.000039 -0.000202 df C 4.876891 16.046226 18.403007 0.000182 0.000253 -0.000029 df C 13.159077 7.457000 20.033658 -0.000086 -0.000049 -0.000038 df C 4.237711 23.322685 18.197075 -0.000229 0.000005 -0.000122 df C 5.157111 25.303834 7.706083 0.000325 0.000719 0.000161 df C 15.003419 20.756806 2.709402 -0.000100 -0.000077 -0.000124 df C 14.409718 20.260583 23.599121 -0.000364 -0.000159 -0.000092 df C 11.608363 29.562985 19.777601 -0.000186 -0.000305 -0.000060 df C 23.363693 32.233234 18.870567 0.000319 0.000010 0.000266 df C 22.477444 31.070752 6.562695 -0.000120 -0.000037 0.000135 df C 10.503850 30.200348 7.583416 0.000044 -0.000234 0.000287 df C 22.741589 21.473422 2.865714 0.000262 0.000096 0.000178 df C 31.445544 27.631264 8.220179 0.000076 0.000085 0.000031 df C 30.000902 29.235440 18.753194 -0.000043 0.000260 -0.000185 df C 22.019105 21.994694 23.768302 0.000010 0.000426 -0.000295 df C 31.586511 19.722280 20.174372 -0.000221 -0.000039 0.000106 df C 28.088901 8.249644 18.862351 0.000015 -0.000065 0.000312 df C 27.812849 9.843574 6.467258 -0.000107 0.000163 -0.000174 df C 33.011058 20.573933 7.969289 0.000199 -0.000048 -0.000016 df C 19.453665 14.372206 2.791036 0.000045 0.000157 -0.000415 df C 20.470483 3.706599 7.996769 -0.000194 -0.000121 0.000188 df C 22.075214 4.060356 18.637105 0.000164 0.000176 -0.000004 df C 19.712719 14.519767 23.723645 0.000183 -0.000267 -0.000110 df H 5.828411 14.443845 4.937957 0.000029 0.000041 -0.000029 df H 6.213070 17.769304 5.563699 0.000010 0.000025 -0.000015 df H 6.171589 15.563584 8.130527 0.000024 -0.000020 -0.000032 df H 11.906699 5.493731 6.290842 -0.000046 -0.000094 -0.000009 df H 14.268248 4.267087 8.380896 -0.000127 -0.000035 -0.000001 df H 15.002755 6.904093 6.361484 -0.000016 0.000033 0.000009 df H 6.010106 17.267386 19.635552 0.000007 -0.000095 0.000021 df H 4.002321 14.526210 19.510398 -0.000085 -0.000015 -0.000016 df H 3.394120 17.150534 17.463842 -0.000124 -0.000117 -0.000022 df H 14.920732 6.574577 20.677945 0.000017 0.000006 -0.000058 df H 12.820829 6.952755 18.054355 -0.000005 -0.000006 -0.000010 df H 11.570718 6.841037 21.215651 0.000041 -0.000021 0.000023 df H 4.077429 23.484932 20.258642 -0.000046 -0.000020 0.000054 df H 3.812395 21.390191 17.604921 0.000079 -0.000121 0.000140 df H 2.934497 24.649802 17.280489 -0.000022 -0.000132 -0.000059 df H 3.243053 25.100350 8.478114 -0.000131 -0.000169 -0.000152 df H 5.073531 25.342538 5.634779 -0.000297 -0.000114 0.000020 df H 6.028265 27.036264 8.417600 -0.000090 -0.000094 0.000003 df H 14.304557 18.971274 3.491382 -0.000036 0.000022 -0.000007 df H 16.944860 20.524879 2.022415 0.000040 -0.000068 0.000064 df H 13.783553 21.384506 1.155095 0.000100 0.000068 -0.000025 df H 15.076183 22.051993 22.802934 0.000083 -0.000024 0.000000 df H 16.012606 19.159034 24.316359 0.000149 0.000065 -0.000067 df H 13.061124 20.618453 25.133651 0.000057 -0.000013 0.000044 df H 11.757774 31.221920 21.014974 -0.000042 0.000049 0.000008 df H 9.909272 28.472066 20.243627 0.000063 0.000009 -0.000024 df H 11.535811 30.153667 17.795044 0.000121 0.000208 0.000043 df H 22.421573 33.646683 20.060251 -0.000046 -0.000048 0.000030 df H 25.061993 33.067190 18.020886 -0.000091 0.000087 0.000007 df H 23.866377 30.568012 19.998033 -0.000031 -0.000004 -0.000027 df H 22.462374 31.647273 8.550880 -0.000040 -0.000001 -0.000016 df H 21.763661 32.605465 5.364191 0.000090 -0.000022 -0.000092 df H 24.410073 30.567867 6.005656 0.000013 0.000023 -0.000018 df H 8.635829 30.482702 8.439053 0.000027 0.000138 -0.000010 df H 10.520806 28.469865 6.442891 0.000041 0.000059 -0.000043 df H 10.974717 31.838263 6.400830 0.000020 0.000024 -0.000075 df H 21.614596 19.898098 2.126407 -0.000097 0.000011 0.000002 df H 23.931624 22.250902 1.355606 0.000001 -0.000121 -0.000055 df H 21.497570 22.944968 3.623430 -0.000076 -0.000067 -0.000028 df H 31.549834 27.809872 6.156470 0.000058 -0.000016 -0.000040 df H 32.452036 25.935753 8.835549 -0.000010 -0.000089 -0.000042 df H 32.273421 29.308925 9.115234 0.000074 -0.000045 0.000099 df H 28.622856 30.619073 18.077923 -0.000028 -0.000028 0.000035 df H 31.873753 29.651154 17.964620 0.000064 -0.000060 0.000082 df H 30.084650 29.268342 20.824647 -0.000016 0.000043 0.000040 df H 20.239340 21.316191 24.587416 -0.000001 -0.000059 0.000046 df H 23.136564 22.950067 25.230553 -0.000031 -0.000017 0.000034 df H 23.096473 20.412901 22.977449 -0.000086 -0.000090 0.000009 df H 31.530658 21.697508 20.800419 0.000000 -0.000007 -0.000038 df H 32.146660 19.649401 18.182529 0.000035 0.000022 -0.000011 df H 32.919595 18.637723 21.335347 0.000058 -0.000027 -0.000031 df H 27.892687 6.399438 17.944978 0.000007 -0.000051 -0.000027 df H 26.415824 8.655165 20.016678 -0.000038 -0.000033 -0.000096 df H 29.794132 8.261032 20.042376 0.000018 -0.000015 -0.000079 df H 28.305702 9.484757 8.445842 -0.000012 0.000011 0.000005 df H 29.511619 9.774596 5.279859 0.000033 0.000032 0.000036 df H 26.433270 8.433301 5.830301 0.000034 -0.000019 -0.000051 df H 34.155058 22.038180 8.890030 -0.000069 0.000042 -0.000013 df H 31.539156 21.445189 6.797930 -0.000025 0.000003 -0.000042 df H 34.235452 19.373822 6.801647 -0.000075 0.000029 -0.000005 df H 21.321296 14.750736 3.602533 0.000017 -0.000029 0.000004 df H 18.630590 16.114762 2.027387 0.000046 0.000038 0.000082 df H 19.609342 12.950679 1.289307 0.000052 -0.000043 0.000069 df H 18.485899 3.658691 8.567794 0.000011 0.000063 -0.000070 df H 21.506934 2.148758 8.890422 0.000096 -0.000006 -0.000087 df H 20.623596 3.564041 5.933419 0.000033 -0.000075 -0.000060 df H 24.009315 4.559782 18.109704 -0.000037 -0.000012 -0.000012 df H 21.546079 2.252461 17.769173 -0.000044 -0.000058 0.000072 df H 21.910473 3.923288 20.699932 -0.000074 -0.000113 0.000019 df H 19.882720 16.451558 24.454533 -0.000090 0.000076 -0.000017 df H 20.021131 13.163127 25.261756 0.000045 0.000074 0.000034 df H 17.839705 14.234654 22.887664 -0.000034 0.000064 -0.000007 df binding energy -20.8665186Ha -567.80710eV -13094.200kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5053084Ha Electrostatic = -1.6391643Ha Exchange-correlation = 7.3712629Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992310Ha ===================== Total DFT-D energy = -18979.0489286Ha Total Energy Binding E Time Iter Ef -18979.048929Ha -20.8665186Ha 28.9m 14 Df binding energy extrapolated to T=0K -20.8665186 Ha -567.80710 eV Evaluating last optimization step: Predicted energy change = -0.329E-04 Ha Actual energy change = -0.461E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350061 9.739481 9.365490 2 S 6.792428 9.688302 11.215222 3 Au 8.962589 11.220859 4.636139 4 S 7.975991 12.308489 2.709186 5 Au 9.531711 12.887516 7.016390 6 Au 11.796462 14.436030 7.768412 7 Au 6.903703 13.630009 6.210211 8 Au 7.703863 8.147109 6.986593 9 Au 5.208216 9.350799 7.637123 10 Au 8.419545 5.499322 6.216221 11 Au 12.306058 11.864309 7.076680 12 Au 13.776649 10.621982 9.066275 13 Au 11.416420 13.528674 5.061314 14 Au 14.717954 10.870711 6.357553 15 Au 7.206445 11.061570 6.998670 16 S 3.611642 7.727670 8.423810 17 S 16.740185 9.847746 5.545353 18 Au 12.739921 8.953983 7.078308 19 Au 10.541305 11.506682 9.403364 20 S 11.213560 12.869779 11.285072 21 Au 11.621658 10.283411 4.674310 22 S 13.132067 10.671634 2.818578 23 Au 12.919569 6.204155 7.778936 24 S 10.837731 14.963723 3.199885 25 S 11.228018 16.613376 8.610127 26 Au 10.459563 7.063697 7.038763 27 S 15.076055 5.614325 8.650805 28 Au 12.414883 7.037085 5.074906 29 S 13.953874 6.866143 3.218028 30 S 15.037639 9.729592 10.924085 31 Au 8.584982 6.384031 8.956062 32 S 7.155140 5.762351 10.804161 33 S 6.562518 4.269746 5.308169 34 S 6.779210 15.889991 5.382169 35 Au 10.975994 8.732466 9.409435 36 S 11.765774 7.457446 11.309190 37 Au 9.482406 8.457263 4.633149 38 S 9.126866 6.972000 2.750383 39 Au 7.512594 13.004701 8.944126 40 Au 6.272086 9.427179 4.963022 41 S 5.383703 8.225675 3.060023 42 S 7.596555 14.563951 10.783070 43 Au 5.390278 6.728035 9.591267 44 Au 5.960927 6.255064 4.204125 45 Au 9.399788 15.591437 9.677545 46 Au 8.821284 15.433512 4.308321 47 Au 15.059643 7.679384 9.774084 48 Au 15.344248 8.343039 4.400470 49 Au 10.350483 5.274456 3.826810 50 S 11.638796 3.529480 4.752806 51 Au 11.030652 3.736872 7.018680 52 Au 11.161061 5.460863 10.219833 53 S 10.478147 3.410369 9.283244 54 Au 13.998526 12.575048 3.894971 55 S 14.866931 14.556192 4.825054 56 Au 14.929555 13.996805 7.110939 57 Au 13.275681 13.343421 10.258502 58 S 15.427638 13.765635 9.401889 59 Au 5.859609 12.154780 3.721654 60 S 3.680975 11.900159 4.579639 61 Au 4.082923 12.251047 6.875985 62 Au 5.376776 11.203302 10.105143 63 S 3.952502 12.824576 9.157782 64 Au 9.989231 9.991338 7.017725 65 C 3.563995 8.389405 3.259288 66 C 7.157854 3.167899 3.963543 67 C 2.580740 8.491297 9.738452 68 C 6.963484 3.946075 10.601355 69 C 2.242500 12.341834 9.629477 70 C 2.729025 13.390213 4.077884 71 C 7.939467 10.984029 1.433754 72 C 7.625294 10.721439 12.488117 73 C 6.142881 15.644058 10.465856 74 C 12.363534 17.057093 9.985874 75 C 11.894551 16.441934 3.472828 76 C 5.558398 15.981336 4.012971 77 C 12.034330 11.363246 1.516470 78 C 16.640265 14.621835 4.349931 79 C 15.875793 15.470729 9.923763 80 C 11.652009 11.639091 12.577644 81 C 16.714862 10.436581 10.675818 82 C 14.864006 4.365523 9.981526 83 C 14.717926 5.208995 3.422326 84 C 17.468700 10.887257 4.217166 85 C 10.294436 7.605444 1.476953 86 C 10.832513 1.961448 4.231708 87 C 11.681700 2.148648 9.862331 88 C 10.431522 7.683530 12.554013 89 H 3.084262 7.643354 2.613054 90 H 3.287815 9.403111 2.944183 91 H 3.265864 8.235894 4.302490 92 H 6.300754 2.907157 3.328970 93 H 7.550432 2.258045 4.434979 94 H 7.939116 3.653489 3.366353 95 H 3.180411 9.137507 10.390687 96 H 2.117937 7.686940 10.324458 97 H 1.796091 9.075672 9.241467 98 H 7.895711 3.479116 10.942297 99 H 6.784490 3.679240 9.553953 100 H 6.122960 3.620121 11.226839 101 H 2.157682 12.427691 10.720412 102 H 2.017432 11.319202 9.316123 103 H 1.552869 13.044113 9.144441 104 H 1.716150 13.282533 4.486424 105 H 2.684797 13.410694 2.981797 106 H 3.190020 14.306975 4.454402 107 H 7.569646 10.039166 1.847560 108 H 8.966834 10.861298 1.070216 109 H 7.293942 11.316193 0.611250 110 H 7.977973 11.669412 12.066793 111 H 8.473506 10.138524 12.867663 112 H 6.911649 10.910815 13.300155 113 H 6.221946 16.521929 11.120645 114 H 5.243761 15.066769 10.712466 115 H 6.104488 15.956634 9.416732 116 H 11.864985 17.805058 10.615428 117 H 13.262235 17.498404 9.536242 118 H 12.629543 16.175895 10.582503 119 H 11.886576 16.747016 4.524931 120 H 11.516833 17.254069 2.838607 121 H 12.917254 16.175819 3.178056 122 H 4.569884 16.130751 4.465755 123 H 5.567371 15.065604 3.409431 124 H 5.807570 16.848083 3.387173 125 H 11.437951 10.529620 1.125246 126 H 12.664070 11.774670 0.717356 127 H 11.376024 12.141954 1.917437 128 H 16.695453 14.716351 3.257863 129 H 17.172878 13.724610 4.675571 130 H 17.078359 15.509615 4.823574 131 H 15.146563 16.202916 9.566425 132 H 16.866864 15.690715 9.506467 133 H 15.920111 15.488140 11.019929 134 H 10.710197 11.280042 13.011100 135 H 12.243343 12.144653 13.351434 136 H 12.222127 10.802042 12.159143 137 H 16.685306 11.481827 11.007108 138 H 17.011280 10.398015 9.621780 139 H 17.420299 9.862658 11.290180 140 H 14.760174 3.386437 9.496073 141 H 13.978652 4.580116 10.592370 142 H 15.766376 4.371550 10.605969 143 H 14.978733 5.019118 4.469347 144 H 15.616876 5.172493 2.793981 145 H 13.987884 4.462711 3.085263 146 H 18.074078 11.662103 4.704401 147 H 16.689802 11.348306 3.597310 148 H 18.116621 10.252185 3.599277 149 H 11.282744 7.805753 1.906378 150 H 9.858883 8.527565 1.072847 151 H 10.376817 6.853204 0.682272 152 H 9.782316 1.936096 4.533881 153 H 11.380980 1.137074 4.704609 154 H 10.913537 1.886009 3.139830 155 H 12.705183 2.412933 9.583243 156 H 11.401694 1.191951 9.403042 157 H 11.594523 2.076114 10.953932 158 H 10.521482 8.705789 12.940781 159 H 10.594726 6.965627 13.367946 160 H 9.440365 7.532655 12.111630 ---------------------------------------------------------------------- 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: 0.192292 Norm of Displacement of Cartesian Coordinates: 0.146072 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 68 -18979.0489286 -0.0000461 0.000384 0.030162 Step 68 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.460602E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.384397E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.301621E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649431Ha -20.4670212Ha 1.52E-02 29.0m 1 Ef -18978.642235Ha -20.4598246Ha 1.18E-02 29.0m 2 Ef -18978.650372Ha -20.4679618Ha 2.44E-03 29.0m 3 Ef -18978.649736Ha -20.4673257Ha 1.17E-03 29.1m 4 Ef -18978.649650Ha -20.4672402Ha 8.26E-04 29.1m 5 Ef -18978.649614Ha -20.4672036Ha 5.58E-04 29.1m 6 Ef -18978.649614Ha -20.4672044Ha 9.04E-05 29.1m 7 Ef -18978.649635Ha -20.4672248Ha 3.84E-05 29.1m 8 Ef -18978.649639Ha -20.4672290Ha 1.78E-05 29.2m 9 Ef -18978.649640Ha -20.4672303Ha 1.08E-05 29.2m 10 Ef -18978.649642Ha -20.4672315Ha 5.61E-06 29.2m 11 Ef -18978.649643Ha -20.4672326Ha 2.08E-06 29.2m 12 Ef -18978.649643Ha -20.4672332Ha 9.08E-07 29.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16567Ha -4.508eV Energy of Lowest Unoccupied Molecular Orbital: -0.11455Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.779684 18.402530 17.698675 0.000341 0.000346 0.000264 df S 12.837426 18.311141 21.195620 0.000331 0.000052 -0.000181 df Au 16.937432 21.203705 8.762640 -0.000828 -0.001417 -0.000408 df S 15.074511 23.255175 5.117626 0.000463 0.000470 0.000472 df Au 18.011078 24.354972 13.255309 0.000186 0.000172 0.000025 df Au 22.291621 27.279411 14.676688 -0.001486 -0.002366 0.001369 df Au 13.044716 25.756626 11.734640 0.002233 -0.002898 -0.001078 df Au 14.555278 15.396729 13.202047 0.000344 0.000102 0.000432 df Au 9.839450 17.671215 14.431062 0.002422 0.000535 0.001487 df Au 15.913985 10.393650 11.748465 0.001534 0.003746 -0.001678 df Au 23.253777 22.418665 13.371980 0.000017 0.000105 -0.000314 df Au 26.033480 20.071878 17.132702 0.003187 0.000730 0.001308 df Au 21.576670 25.565375 9.563484 0.001361 0.002271 -0.000797 df Au 27.812426 20.544542 12.016424 -0.003770 -0.000796 -0.001506 df Au 13.617050 20.902802 13.223480 0.000104 0.000387 -0.000341 df S 6.821194 14.607293 15.915955 -0.000130 -0.000128 -0.000057 df S 31.632309 18.613197 10.481743 0.000363 -0.000058 0.000243 df Au 24.075030 16.922469 13.376199 -0.000235 -0.000100 0.000394 df Au 19.914440 21.749202 17.769520 0.000966 -0.000691 0.000546 df S 21.192516 24.325249 21.323086 -0.000325 -0.000376 -0.000527 df Au 21.960988 19.429127 8.833430 -0.000874 0.000995 -0.000362 df S 24.812437 20.163321 5.325644 0.000481 -0.000533 0.000393 df Au 24.414030 11.726098 14.701993 -0.001137 0.002197 0.001359 df S 20.484037 28.278964 6.045302 -0.000301 0.000257 -0.000089 df S 21.217875 31.393007 16.266679 0.000029 0.000205 -0.000315 df Au 19.765926 13.352480 13.303204 -0.000551 -0.000395 -0.000419 df S 28.490069 10.605998 16.343617 -0.000110 0.000184 -0.000185 df Au 23.460176 13.296880 9.592673 0.001580 -0.002380 -0.000962 df S 26.368462 12.975563 6.081354 0.000265 -0.000295 0.000003 df S 28.413907 18.382933 20.644241 0.000664 -0.000068 0.000093 df Au 16.222251 12.068107 16.924248 -0.001305 -0.002985 0.000808 df S 13.517899 10.898863 20.417406 -0.000406 -0.000287 0.000140 df S 12.407856 8.060091 10.038336 -0.000076 0.000034 0.000331 df S 12.814682 30.024135 10.168386 -0.000211 0.000191 0.000096 df Au 20.742866 16.507617 17.781618 -0.001161 -0.000066 0.000346 df S 22.230602 14.096133 21.373511 0.000463 0.000460 -0.000283 df Au 17.915341 15.981593 8.755673 0.001413 0.000523 -0.000305 df S 17.248380 13.174142 5.198371 -0.000804 -0.000088 0.000272 df Au 14.195666 24.577008 16.899328 -0.002127 0.002329 0.000914 df Au 11.850384 17.816151 9.378746 -0.002651 -0.000572 -0.000801 df S 10.177212 15.534614 5.787883 -0.000500 -0.000235 -0.000539 df S 14.354373 27.521714 20.376956 -0.000139 0.000062 0.000185 df Au 10.182834 12.719921 18.122566 0.000540 0.000144 0.000038 df Au 11.268800 11.812160 7.951079 0.000598 0.000378 0.000168 df Au 17.763146 29.462214 18.287720 0.000106 -0.000208 -0.000080 df Au 16.672414 29.163681 8.138297 0.000376 -0.000196 -0.000096 df Au 28.457140 14.507500 18.469262 -0.000328 0.000003 -0.000075 df Au 28.995890 15.769834 8.315649 -0.000586 0.000217 0.000012 df Au 19.560290 9.966045 7.232477 0.000177 -0.000177 -0.000027 df S 21.998379 6.672858 8.984464 -0.000059 0.000241 0.000149 df Au 20.841712 7.071159 13.261627 -0.000057 -0.000090 -0.000058 df Au 21.087499 10.322967 19.314230 0.000488 -0.000369 0.000158 df S 19.792660 6.452129 17.538393 -0.000273 0.000167 -0.000365 df Au 26.452884 23.761211 7.355055 0.000183 0.000010 0.000061 df S 28.090190 27.506402 9.114784 -0.000132 -0.000101 -0.000267 df Au 28.211130 26.441369 13.433109 -0.000225 0.000143 0.000298 df Au 25.092645 25.213692 19.384926 0.000224 0.001220 0.000334 df S 29.159233 26.001639 17.760306 -0.000016 -0.000776 -0.000208 df Au 11.073858 22.964663 7.028447 -0.000193 0.000720 -0.000359 df S 6.958440 22.480973 8.655264 0.000144 -0.000654 -0.000024 df Au 7.718627 23.149006 12.994273 -0.000075 -0.000227 -0.000095 df Au 10.161239 21.174805 19.099338 -0.000821 -0.000861 0.000425 df S 7.473238 24.240376 17.304445 0.000464 0.000724 0.000062 df Au 18.875875 18.882196 13.262492 0.000027 -0.000050 -0.000033 df C 6.737752 15.844959 6.158160 -0.000247 0.000037 -0.000032 df C 13.533055 5.977726 7.497329 0.000108 -0.000031 -0.000319 df C 4.873350 16.052466 18.399507 0.000205 0.000085 0.000164 df C 13.156371 7.465781 20.040983 -0.000157 -0.000073 0.000093 df C 4.239949 23.342703 18.202343 -0.000241 -0.000031 -0.000066 df C 5.153042 25.289632 7.701577 0.000518 0.000747 0.000225 df C 15.006507 20.752269 2.707047 -0.000267 -0.000108 -0.000264 df C 14.410855 20.264633 23.602582 -0.000094 0.000051 0.000137 df C 11.610863 29.568906 19.780550 -0.000148 -0.000139 -0.000085 df C 23.367243 32.230558 18.863177 0.000164 -0.000045 0.000267 df C 22.479715 31.074160 6.563966 -0.000062 0.000204 0.000112 df C 10.503048 30.197732 7.583576 0.000032 0.000095 -0.000005 df C 22.738493 21.471236 2.862468 0.000056 0.000204 -0.000209 df C 31.440233 27.641787 8.212805 0.000305 -0.000053 -0.000092 df C 30.015473 29.220049 18.749244 0.000005 0.000223 -0.000179 df C 22.013879 21.999322 23.770435 0.000178 0.000252 0.000173 df C 31.585646 19.714813 20.178405 -0.000132 -0.000218 0.000067 df C 28.085758 8.243644 18.854704 0.000147 -0.000053 0.000207 df C 27.813192 9.844226 6.468006 -0.000057 0.000091 -0.000097 df C 33.011262 20.579826 7.973891 0.000300 -0.000045 -0.000207 df C 19.454318 14.369401 2.792883 0.000046 -0.000033 -0.000173 df C 20.487065 3.703914 8.000000 -0.000173 -0.000175 0.000232 df C 22.057463 4.059583 18.636446 0.000331 0.000079 0.000026 df C 19.708054 14.526238 23.726024 -0.000049 -0.000133 0.000147 df H 5.832784 14.430878 4.940716 0.000035 -0.000011 0.000016 df H 6.217990 17.758875 5.555758 0.000059 0.000036 0.000001 df H 6.171136 15.561594 8.129670 0.000010 -0.000015 -0.000021 df H 11.912021 5.478971 6.302923 -0.000034 -0.000043 0.000043 df H 14.283540 4.262392 8.388867 -0.000045 -0.000027 -0.000008 df H 15.004993 6.897921 6.364990 0.000042 0.000011 0.000051 df H 6.008371 17.268852 19.634952 -0.000022 -0.000033 -0.000077 df H 3.990474 14.533749 19.501656 -0.000106 -0.000010 -0.000088 df H 3.397346 17.165004 17.459019 -0.000114 -0.000046 -0.000015 df H 14.919074 6.584585 20.684318 0.000058 -0.000018 -0.000118 df H 12.817382 6.958568 18.062512 0.000031 -0.000003 -0.000024 df H 11.568813 6.851755 21.224812 0.000052 0.000016 0.000001 df H 4.083553 23.515094 20.263231 -0.000015 0.000021 0.000007 df H 3.806384 21.409324 17.618837 0.000080 -0.000109 0.000133 df H 2.941304 24.671617 17.281817 0.000003 -0.000097 -0.000060 df H 3.242165 25.088139 8.482977 -0.000226 -0.000191 -0.000156 df H 5.059033 25.313916 5.630334 -0.000361 -0.000223 0.000004 df H 6.025325 27.027582 8.398283 -0.000062 -0.000093 0.000026 df H 14.318039 18.964418 3.492499 0.000058 0.000027 0.000072 df H 16.946837 20.527825 2.014702 0.000029 -0.000057 0.000083 df H 13.780578 21.376184 1.156251 0.000172 0.000107 -0.000033 df H 15.081253 22.053691 22.804743 0.000027 -0.000043 -0.000004 df H 16.008806 19.159318 24.324315 0.000040 0.000010 -0.000091 df H 13.058379 20.626360 25.132677 0.000023 -0.000029 0.000005 df H 11.764920 31.225129 21.020836 -0.000003 0.000003 0.000037 df H 9.909611 28.480414 20.245321 0.000004 -0.000027 -0.000039 df H 11.538793 30.161789 17.798725 0.000100 0.000167 0.000053 df H 22.432352 33.653033 20.047696 -0.000013 -0.000014 -0.000007 df H 25.070082 33.052626 18.010593 -0.000031 0.000072 0.000004 df H 23.862931 30.567211 19.996607 -0.000007 0.000011 -0.000028 df H 22.465450 31.647146 8.553192 -0.000000 -0.000051 0.000005 df H 21.763558 32.609164 5.367488 0.000072 -0.000075 -0.000097 df H 24.412404 30.572764 6.005770 0.000033 0.000005 0.000013 df H 8.636000 30.473436 8.443657 -0.000007 -0.000012 0.000011 df H 10.519991 28.467472 6.442559 -0.000050 -0.000019 0.000031 df H 10.969355 31.837804 6.402846 0.000029 -0.000033 -0.000009 df H 21.618392 19.894126 2.117166 -0.000043 0.000017 0.000054 df H 23.930062 22.257453 1.358395 0.000002 -0.000143 -0.000024 df H 21.489670 22.936154 3.624703 -0.000019 -0.000098 0.000051 df H 31.540051 27.823897 6.149428 -0.000013 0.000073 0.000030 df H 32.453673 25.950211 8.826763 -0.000055 -0.000016 0.000011 df H 32.261648 29.322504 9.107768 0.000006 -0.000046 0.000058 df H 28.633623 30.606648 18.087874 -0.000028 -0.000041 0.000042 df H 31.883249 29.637383 17.949854 0.000024 -0.000065 0.000089 df H 30.111962 29.245925 20.820276 -0.000019 0.000016 0.000016 df H 20.230642 21.325869 24.585583 -0.000011 -0.000050 -0.000059 df H 23.131284 22.954445 25.232447 -0.000080 0.000011 -0.000031 df H 23.087333 20.414960 22.979789 -0.000177 -0.000073 -0.000071 df H 31.532721 21.689374 20.807602 0.000022 0.000057 -0.000036 df H 32.146063 19.645561 18.186558 -0.000004 0.000091 -0.000011 df H 32.915801 18.626290 21.338726 -0.000006 -0.000003 -0.000004 df H 27.875967 6.396661 17.934282 -0.000042 -0.000008 -0.000024 df H 26.417257 8.654999 20.013742 -0.000074 -0.000039 -0.000091 df H 29.793689 8.243941 20.030796 -0.000003 -0.000002 -0.000049 df H 28.309190 9.486789 8.445995 -0.000016 0.000012 -0.000006 df H 29.509313 9.773810 5.276852 0.000012 0.000024 0.000005 df H 26.431469 8.434701 5.834295 0.000020 0.000028 -0.000059 df H 34.151211 22.045769 8.897034 -0.000092 0.000077 -0.000002 df H 31.539884 21.449756 6.800967 -0.000025 0.000034 0.000010 df H 34.238940 19.380645 6.809115 -0.000092 0.000014 0.000053 df H 21.322043 14.749060 3.603554 -0.000010 0.000030 0.000022 df H 18.631491 16.111555 2.027521 0.000031 0.000048 0.000027 df H 19.608189 12.947875 1.290910 -0.000047 -0.000011 0.000028 df H 18.500050 3.652005 8.561920 0.000036 0.000089 -0.000094 df H 21.523899 2.150901 8.901211 0.000087 0.000030 -0.000074 df H 20.650612 3.558644 5.937698 0.000084 -0.000043 -0.000032 df H 23.994556 4.556499 18.118373 -0.000081 0.000011 -0.000014 df H 21.526927 2.255110 17.762439 -0.000079 -0.000038 0.000086 df H 21.881818 3.918892 20.698100 -0.000164 -0.000131 0.000005 df H 19.882024 16.457221 24.457308 -0.000036 0.000014 -0.000053 df H 20.014739 13.167916 25.262852 0.000075 0.000074 0.000001 df H 17.835652 14.243837 22.888022 0.000006 0.000049 -0.000049 df binding energy -20.8665539Ha -567.80806eV -13094.222kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4892449Ha Electrostatic = -1.6553331Ha Exchange-correlation = 7.3714225Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993208Ha ===================== Total DFT-D energy = -18979.0489640Ha Total Energy Binding E Time Iter Ef -18979.048964Ha -20.8665539Ha 29.4m 14 Df binding energy extrapolated to T=0K -20.8665539 Ha -567.80806 eV Evaluating last optimization step: Predicted energy change = -0.275E-04 Ha Actual energy change = -0.354E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350249 9.738200 9.365735 2 S 6.793273 9.689838 11.216239 3 Au 8.962903 11.220517 4.636990 4 S 7.977087 12.306108 2.708131 5 Au 9.531052 12.888096 7.014407 6 Au 11.796218 14.435643 7.766569 7 Au 6.902967 13.629820 6.209704 8 Au 7.702321 8.147598 6.986222 9 Au 5.206812 9.351204 7.636589 10 Au 8.421318 5.500082 6.217020 11 Au 12.305369 11.863446 7.076147 12 Au 13.776324 10.621580 9.066235 13 Au 11.417882 13.528614 5.060778 14 Au 14.717702 10.871703 6.358818 15 Au 7.205832 11.061286 6.997564 16 S 3.609620 7.729847 8.422360 17 S 16.739097 9.849680 5.546700 18 Au 12.739957 8.954985 7.078380 19 Au 10.538268 11.509182 9.403225 20 S 11.214597 12.872368 11.283691 21 Au 11.621254 10.281451 4.674450 22 S 13.130176 10.669970 2.818210 23 Au 12.919348 6.205184 7.779960 24 S 10.839685 14.964583 3.199036 25 S 11.228016 16.612464 8.607956 26 Au 10.459678 7.065828 7.039752 27 S 15.076295 5.612452 8.648670 28 Au 12.414590 7.036406 5.076224 29 S 13.953589 6.866372 3.218114 30 S 15.035992 9.727829 10.924462 31 Au 8.584445 6.386167 8.955927 32 S 7.153364 5.767430 10.804426 33 S 6.565955 4.265216 5.312058 34 S 6.781238 15.888088 5.380878 35 Au 10.976652 8.735455 9.409627 36 S 11.763928 7.459352 11.310375 37 Au 9.480390 8.457095 4.633302 38 S 9.127449 6.971456 2.750859 39 Au 7.512023 13.005593 8.942739 40 Au 6.270953 9.427901 4.963019 41 S 5.385548 8.220564 3.062816 42 S 7.596007 14.563864 10.783021 43 Au 5.388524 6.731092 9.590049 44 Au 5.963192 6.250726 4.207530 45 Au 9.399852 15.590732 9.677445 46 Au 8.822661 15.432756 4.306601 47 Au 15.058870 7.677038 9.773513 48 Au 15.343964 8.345037 4.400452 49 Au 10.350860 5.273804 3.827262 50 S 11.641041 3.531124 4.754374 51 Au 11.028959 3.741896 7.017751 52 Au 11.159024 5.462679 10.220650 53 S 10.473825 3.414319 9.280918 54 Au 13.998264 12.573892 3.892127 55 S 14.864688 14.555761 4.823336 56 Au 14.928687 13.992170 7.108495 57 Au 13.278456 13.342511 10.258061 58 S 15.430401 13.759475 9.398349 59 Au 5.860033 12.152376 3.719294 60 S 3.682248 11.896419 4.580168 61 Au 4.084522 12.249926 6.876273 62 Au 5.377096 11.205224 10.106935 63 S 3.954667 12.827455 9.157118 64 Au 9.988683 9.992028 7.018208 65 C 3.565465 8.384791 3.258758 66 C 7.161384 3.163277 3.967416 67 C 2.578866 8.494599 9.736600 68 C 6.962052 3.950721 10.605232 69 C 2.243684 12.352426 9.632265 70 C 2.726872 13.382697 4.075499 71 C 7.941101 10.981628 1.432507 72 C 7.625896 10.723582 12.489949 73 C 6.144204 15.647191 10.467416 74 C 12.365413 17.055677 9.981963 75 C 11.895753 16.443737 3.473501 76 C 5.557973 15.979951 4.013056 77 C 12.032692 11.362089 1.514753 78 C 16.637455 14.627404 4.346029 79 C 15.883504 15.462584 9.921673 80 C 11.649243 11.641540 12.578772 81 C 16.714404 10.432630 10.677952 82 C 14.862343 4.362349 9.977480 83 C 14.718107 5.209340 3.422722 84 C 17.468808 10.890375 4.219602 85 C 10.294782 7.603959 1.477930 86 C 10.841288 1.960027 4.233418 87 C 11.672307 2.148239 9.861983 88 C 10.429053 7.686954 12.555271 89 H 3.086576 7.636492 2.614514 90 H 3.290419 9.397592 2.939981 91 H 3.265625 8.234841 4.302036 92 H 6.303570 2.899347 3.335363 93 H 7.558524 2.255561 4.439197 94 H 7.940300 3.650223 3.368208 95 H 3.179493 9.138283 10.390369 96 H 2.111668 7.690929 10.319832 97 H 1.797798 9.083329 9.238915 98 H 7.894834 3.484413 10.945670 99 H 6.782667 3.682316 9.558270 100 H 6.121952 3.625792 11.231687 101 H 2.160923 12.443652 10.722840 102 H 2.014251 11.329326 9.323487 103 H 1.556471 13.055657 9.145144 104 H 1.715680 13.276071 4.488998 105 H 2.677125 13.395548 2.979444 106 H 3.188465 14.302380 4.444180 107 H 7.576780 10.035538 1.848151 108 H 8.967880 10.862857 1.066134 109 H 7.292368 11.311790 0.611862 110 H 7.980656 11.670311 12.067750 111 H 8.471495 10.138675 12.871873 112 H 6.910197 10.915000 13.299640 113 H 6.225727 16.523626 11.123748 114 H 5.243940 15.071186 10.713363 115 H 6.106066 15.960931 9.418679 116 H 11.870690 17.808418 10.608784 117 H 13.266516 17.490697 9.530795 118 H 12.627719 16.175472 10.581749 119 H 11.888204 16.746948 4.526154 120 H 11.516779 17.256026 2.840352 121 H 12.918488 16.178410 3.178117 122 H 4.569974 16.125848 4.468191 123 H 5.566940 15.064337 3.409255 124 H 5.804733 16.847840 3.388240 125 H 11.439960 10.527518 1.120356 126 H 12.663243 11.778137 0.718832 127 H 11.371844 12.137290 1.918110 128 H 16.690276 14.723772 3.254137 129 H 17.173744 13.732260 4.670922 130 H 17.072129 15.516801 4.819623 131 H 15.152261 16.196341 9.571691 132 H 16.871889 15.683427 9.498654 133 H 15.934564 15.476277 11.017616 134 H 10.705595 11.285164 13.010130 135 H 12.240549 12.146969 13.352436 136 H 12.217291 10.803132 12.160381 137 H 16.686397 11.477522 11.010909 138 H 17.010964 10.395983 9.623912 139 H 17.418292 9.856608 11.291967 140 H 14.751326 3.384967 9.490413 141 H 13.979410 4.580028 10.590816 142 H 15.766141 4.362505 10.599841 143 H 14.980578 5.020192 4.469428 144 H 15.615656 5.172078 2.792390 145 H 13.986931 4.463452 3.087376 146 H 18.072043 11.666119 4.708108 147 H 16.690188 11.350722 3.598917 148 H 18.118467 10.255796 3.603229 149 H 11.283139 7.804866 1.906918 150 H 9.859360 8.525868 1.072918 151 H 10.376207 6.851720 0.683120 152 H 9.789805 1.932558 4.530773 153 H 11.389957 1.138208 4.710318 154 H 10.927833 1.883153 3.142094 155 H 12.697372 2.411195 9.587830 156 H 11.391559 1.193353 9.399478 157 H 11.579360 2.073788 10.952963 158 H 10.521114 8.708786 12.942250 159 H 10.591344 6.968161 13.368525 160 H 9.438221 7.537514 12.111819 ---------------------------------------------------------------------- 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: 0.236064 Norm of Displacement of Cartesian Coordinates: 0.116592 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 69 -18979.0489640 -0.0000354 0.000390 0.020875 Step 69 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.353828E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.390434E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.208750E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649385Ha -20.4669750Ha 1.52E-02 29.4m 1 Ef -18978.642145Ha -20.4597353Ha 1.18E-02 29.4m 2 Ef -18978.650290Ha -20.4678798Ha 2.44E-03 29.5m 3 Ef -18978.649647Ha -20.4672373Ha 1.18E-03 29.5m 4 Ef -18978.649560Ha -20.4671501Ha 8.29E-04 29.5m 5 Ef -18978.649522Ha -20.4671123Ha 5.56E-04 29.5m 6 Ef -18978.649523Ha -20.4671129Ha 9.04E-05 29.5m 7 Ef -18978.649543Ha -20.4671332Ha 3.84E-05 29.6m 8 Ef -18978.649547Ha -20.4671374Ha 1.78E-05 29.6m 9 Ef -18978.649549Ha -20.4671387Ha 1.09E-05 29.6m 10 Ef -18978.649550Ha -20.4671399Ha 5.81E-06 29.6m 11 Ef -18978.649551Ha -20.4671410Ha 2.10E-06 29.6m 12 Ef -18978.649552Ha -20.4671416Ha 9.11E-07 29.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16566Ha -4.508eV Energy of Lowest Unoccupied Molecular Orbital: -0.11458Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.779961 18.398032 17.697599 0.000416 0.000266 0.000262 df S 12.839412 18.314287 21.195573 0.000331 0.000057 -0.000290 df Au 16.939550 21.202709 8.761626 -0.000771 -0.001426 -0.000314 df S 15.076516 23.250731 5.114443 0.000440 0.000332 0.000433 df Au 18.010328 24.354795 13.250202 0.000175 0.000172 0.000014 df Au 22.290146 27.278753 14.670365 -0.001536 -0.002376 0.001277 df Au 13.044961 25.756078 11.731958 0.002250 -0.002763 -0.001109 df Au 14.552466 15.396647 13.200604 0.000239 0.000133 0.000425 df Au 9.837706 17.672346 14.428771 0.002398 0.000471 0.001485 df Au 15.917148 10.393732 11.752052 0.001607 0.003841 -0.001583 df Au 23.252457 22.417240 13.369892 0.000093 0.000072 -0.000355 df Au 26.031815 20.071848 17.131365 0.003176 0.000657 0.001238 df Au 21.579492 25.565518 9.560750 0.001381 0.002301 -0.000738 df Au 27.812207 20.546148 12.017869 -0.003795 -0.000797 -0.001469 df Au 13.616573 20.901751 13.220734 0.000069 0.000281 -0.000432 df S 6.818150 14.612169 15.914635 -0.000003 -0.000063 -0.000048 df S 31.627374 18.613097 10.477953 0.000247 -0.000076 0.000272 df Au 24.075724 16.923424 13.375444 -0.000211 -0.000037 0.000435 df Au 19.906121 21.754196 17.767771 0.000827 -0.000744 0.000475 df S 21.192660 24.329990 21.319726 -0.000321 -0.000270 -0.000615 df Au 21.960928 19.423836 8.832292 -0.000843 0.000964 -0.000348 df S 24.810415 20.161134 5.324555 0.000487 -0.000454 0.000563 df Au 24.414653 11.727980 14.704177 -0.001216 0.002238 0.001325 df S 20.489844 28.279822 6.042346 -0.000358 0.000192 -0.000078 df S 21.216853 31.390128 16.263550 0.000194 0.000204 -0.000247 df Au 19.767349 13.355834 13.305107 -0.000487 -0.000392 -0.000364 df S 28.490772 10.604105 16.345836 -0.000041 0.000035 -0.000112 df Au 23.461915 13.294691 9.595019 0.001561 -0.002438 -0.000846 df S 26.364610 12.972446 6.077952 0.000163 -0.000306 -0.000193 df S 28.407226 18.384198 20.645644 0.000577 0.000116 0.000132 df Au 16.221976 12.070882 16.924040 -0.001317 -0.003011 0.000759 df S 13.516163 10.909061 20.417732 -0.000401 -0.000284 0.000113 df S 12.412762 8.052185 10.044557 -0.000095 -0.000090 0.000261 df S 12.820091 30.020300 10.162893 0.000030 -0.000029 0.000180 df Au 20.745337 16.513506 17.781009 -0.001222 -0.000002 0.000246 df S 22.225873 14.098376 21.374981 0.000457 0.000320 -0.000341 df Au 17.911325 15.980551 8.753996 0.001351 0.000560 -0.000412 df S 17.252005 13.170339 5.198553 -0.000591 -0.000032 0.000155 df Au 14.195348 24.578599 16.895791 -0.002106 0.002356 0.000903 df Au 11.849282 17.816141 9.377180 -0.002732 -0.000622 -0.000833 df S 10.183339 15.525340 5.791840 -0.000435 -0.000266 -0.000396 df S 14.353978 27.519677 20.377083 -0.000154 0.000077 0.000189 df Au 10.180597 12.725556 18.119282 0.000471 0.000192 -0.000049 df Au 11.272680 11.804863 7.957902 0.000603 0.000448 0.000129 df Au 17.761943 29.459592 18.286578 0.000007 -0.000282 -0.000049 df Au 16.676249 29.161798 8.132929 0.000263 -0.000188 -0.000038 df Au 28.453998 14.505973 18.471833 -0.000316 -0.000084 -0.000141 df Au 28.992486 15.770383 8.310483 -0.000493 0.000340 0.000090 df Au 19.560904 9.963546 7.237235 0.000153 -0.000157 0.000047 df S 21.999282 6.672318 8.991374 -0.000236 0.000124 0.000250 df Au 20.839101 7.076349 13.265257 -0.000043 0.000055 -0.000135 df Au 21.088300 10.324708 19.314826 0.000637 -0.000420 0.000081 df S 19.787595 6.456061 17.540346 -0.000245 0.000217 -0.000438 df Au 26.456553 23.755015 7.355412 0.000303 -0.000160 0.000115 df S 28.089980 27.504001 9.111349 -0.000128 -0.000034 -0.000253 df Au 28.214090 26.438527 13.429328 -0.000265 0.000076 0.000318 df Au 25.091817 25.219359 19.379079 0.000191 0.001413 0.000295 df S 29.161557 25.996514 17.755955 0.000045 -0.000706 -0.000263 df Au 11.076337 22.967033 7.027299 -0.000180 0.000904 -0.000348 df S 6.962288 22.477936 8.656566 0.000050 -0.000453 -0.000038 df Au 7.719752 23.148304 12.995501 -0.000005 -0.000263 -0.000037 df Au 10.158992 21.172806 19.097860 -0.000935 -0.000939 0.000374 df S 7.475088 24.242119 17.304316 0.000373 0.000684 0.000017 df Au 18.875157 18.882634 13.261815 0.000089 0.000005 0.000022 df C 6.743738 15.838124 6.155706 -0.000194 0.000068 -0.000106 df C 13.537021 5.971961 7.501897 -0.000093 -0.000099 -0.000303 df C 4.873405 16.059578 18.399474 0.000115 -0.000108 0.000250 df C 13.156169 7.475115 20.049612 -0.000137 -0.000055 0.000156 df C 4.240459 23.356816 18.207585 -0.000168 -0.000058 0.000032 df C 5.150386 25.278750 7.697082 0.000411 0.000452 0.000198 df C 15.004980 20.747052 2.705175 -0.000253 -0.000098 -0.000259 df C 14.411123 20.272452 23.601567 0.000219 0.000161 0.000297 df C 11.611720 29.570495 19.787038 -0.000043 0.000086 -0.000076 df C 23.369256 32.225943 18.856695 -0.000042 -0.000075 0.000182 df C 22.484259 31.076066 6.564691 0.000024 0.000315 0.000037 df C 10.505063 30.195291 7.579857 0.000022 0.000331 -0.000260 df C 22.737088 21.474600 2.861921 -0.000162 0.000140 -0.000456 df C 31.438396 27.647202 8.204403 0.000398 -0.000145 -0.000121 df C 30.026652 29.210712 18.749306 0.000074 0.000119 -0.000099 df C 22.016040 22.003067 23.767885 0.000166 -0.000000 0.000479 df C 31.581501 19.712384 20.184115 -0.000023 -0.000284 0.000009 df C 28.081409 8.240455 18.853823 0.000194 -0.000046 0.000045 df C 27.809298 9.840972 6.467896 -0.000002 0.000035 -0.000014 df C 33.006022 20.584108 7.973236 0.000236 -0.000006 -0.000308 df C 19.459046 14.364229 2.795748 0.000016 -0.000143 0.000095 df C 20.495474 3.700492 8.006664 -0.000066 -0.000172 0.000140 df C 22.046506 4.058345 18.640375 0.000311 -0.000080 0.000061 df C 19.698825 14.530523 23.723656 -0.000219 0.000069 0.000289 df H 5.839311 14.420660 4.941747 0.000021 -0.000044 0.000044 df H 6.226066 17.750416 5.546728 0.000071 0.000030 0.000017 df H 6.173581 15.561575 8.127274 -0.000005 -0.000001 -0.000000 df H 11.915121 5.471618 6.309775 0.000008 0.000039 0.000065 df H 14.293417 4.258308 8.391641 0.000045 0.000007 -0.000024 df H 15.006021 6.894448 6.367467 0.000067 -0.000007 0.000060 df H 6.011413 17.272567 19.635702 -0.000036 0.000033 -0.000122 df H 3.986057 14.542231 19.499515 -0.000065 -0.000002 -0.000115 df H 3.402398 17.179085 17.459386 -0.000047 0.000044 -0.000006 df H 14.919051 6.595792 20.695033 0.000072 -0.000029 -0.000137 df H 12.817914 6.963495 18.072105 0.000037 -0.000008 -0.000030 df H 11.568240 6.863417 21.234097 0.000045 0.000036 -0.000014 df H 4.089117 23.529652 20.268670 0.000013 0.000055 -0.000031 df H 3.796548 21.425847 17.623583 0.000050 -0.000110 0.000095 df H 2.946284 24.692492 17.290398 0.000008 -0.000072 -0.000063 df H 3.241725 25.078821 8.484274 -0.000191 -0.000140 -0.000069 df H 5.053907 25.294713 5.625846 -0.000243 -0.000211 -0.000006 df H 6.021968 27.021069 8.384380 -0.000027 -0.000068 0.000025 df H 14.324462 18.957781 3.494015 0.000085 0.000036 0.000091 df H 16.942928 20.527670 2.004856 0.000003 -0.000048 0.000073 df H 13.771198 21.367613 1.159305 0.000173 0.000118 -0.000042 df H 15.082410 22.059746 22.800741 -0.000063 -0.000026 -0.000027 df H 16.005770 19.166442 24.328937 -0.000062 -0.000032 -0.000066 df H 13.054694 20.637456 25.127360 -0.000017 -0.000044 -0.000024 df H 11.770211 31.224823 21.029034 0.000010 -0.000063 0.000077 df H 9.910113 28.482986 20.253735 -0.000054 -0.000064 -0.000064 df H 11.535892 30.163419 17.805449 0.000051 0.000072 0.000048 df H 22.440022 33.653825 20.039116 0.000013 0.000000 -0.000018 df H 25.074939 33.040017 18.001784 0.000024 0.000046 0.000000 df H 23.861376 30.563423 19.993131 0.000035 0.000014 -0.000030 df H 22.470337 31.645700 8.554956 0.000019 -0.000053 0.000021 df H 21.765822 32.612388 5.371368 0.000030 -0.000083 -0.000062 df H 24.417051 30.576261 6.005649 0.000039 -0.000018 0.000058 df H 8.638792 30.466372 8.443196 -0.000027 -0.000111 0.000023 df H 10.521766 28.465246 6.438393 -0.000116 -0.000080 0.000095 df H 10.968248 31.837164 6.400958 0.000025 -0.000072 0.000055 df H 21.619658 19.898713 2.110668 0.000004 0.000041 0.000078 df H 23.930474 22.267791 1.363054 0.000010 -0.000109 0.000008 df H 21.487725 22.936566 3.628829 0.000059 -0.000053 0.000087 df H 31.534052 27.824264 6.140552 -0.000054 0.000132 0.000078 df H 32.458908 25.961511 8.822470 -0.000071 0.000018 0.000027 df H 32.254430 29.333998 9.092613 -0.000041 -0.000055 -0.000005 df H 28.645856 30.601561 18.094407 -0.000030 -0.000042 0.000031 df H 31.892863 29.627262 17.945978 -0.000017 -0.000035 0.000052 df H 30.127359 29.231397 20.820174 -0.000048 0.000004 0.000006 df H 20.233002 21.331888 24.584755 0.000008 -0.000006 -0.000099 df H 23.136540 22.958757 25.227011 -0.000068 0.000029 -0.000075 df H 23.087469 20.418649 22.974907 -0.000166 -0.000028 -0.000102 df H 31.530495 21.686580 20.814914 0.000033 0.000076 -0.000015 df H 32.143576 19.644110 18.192769 -0.000031 0.000110 -0.000010 df H 32.908151 18.621155 21.345667 -0.000056 0.000018 0.000021 df H 27.864900 6.395575 17.931225 -0.000060 0.000046 -0.000015 df H 26.414528 8.655142 20.014158 -0.000075 -0.000037 -0.000070 df H 29.789292 8.234051 20.030049 -0.000022 0.000008 -0.000007 df H 28.309045 9.486703 8.445462 -0.000018 0.000004 -0.000017 df H 29.502383 9.767135 5.272595 -0.000008 0.000011 -0.000015 df H 26.424690 8.431864 5.839690 -0.000003 0.000050 -0.000050 df H 34.143591 22.050231 8.899109 -0.000073 0.000079 0.000004 df H 31.534512 21.453888 6.800521 -0.000008 0.000033 0.000052 df H 34.236502 19.387525 6.808788 -0.000064 0.000013 0.000091 df H 21.325743 14.746995 3.607205 -0.000028 0.000052 0.000029 df H 18.635276 16.104348 2.026462 0.000005 0.000019 -0.000026 df H 19.614777 12.941982 1.294560 -0.000112 0.000020 -0.000026 df H 18.506873 3.645908 8.562865 0.000046 0.000070 -0.000073 df H 21.531264 2.150157 8.913447 0.000032 0.000058 -0.000012 df H 20.665848 3.554074 5.945174 0.000106 0.000013 0.000017 df H 23.985430 4.554302 18.128226 -0.000077 0.000037 0.000006 df H 21.516025 2.256030 17.762205 -0.000067 0.000004 0.000053 df H 21.865086 3.916597 20.701375 -0.000172 -0.000074 -0.000012 df H 19.875967 16.460138 24.457162 0.000015 -0.000046 -0.000060 df H 20.000452 13.169367 25.258960 0.000068 0.000049 -0.000024 df H 17.828018 14.251211 22.881315 0.000035 -0.000003 -0.000064 df binding energy -20.8665886Ha -567.80901eV -13094.244kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4820542Ha Electrostatic = -1.6633321Ha Exchange-correlation = 7.3723225Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994471Ha ===================== Total DFT-D energy = -18979.0489987Ha Total Energy Binding E Time Iter Ef -18979.048999Ha -20.8665886Ha 29.8m 14 Df binding energy extrapolated to T=0K -20.8665886 Ha -567.80901 eV Evaluating last optimization step: Predicted energy change = -0.248E-04 Ha Actual energy change = -0.347E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350396 9.735819 9.365166 2 S 6.794324 9.691503 11.216214 3 Au 8.964024 11.219991 4.636453 4 S 7.978149 12.303757 2.706447 5 Au 9.530655 12.888002 7.011705 6 Au 11.795437 14.435294 7.763223 7 Au 6.903096 13.629529 6.208285 8 Au 7.700833 8.147554 6.985459 9 Au 5.205890 9.351803 7.635377 10 Au 8.422992 5.500126 6.218918 11 Au 12.304670 11.862693 7.075042 12 Au 13.775443 10.621565 9.065528 13 Au 11.419375 13.528690 5.059331 14 Au 14.717586 10.872553 6.359583 15 Au 7.205580 11.060730 6.996111 16 S 3.608010 7.732427 8.421662 17 S 16.736486 9.849627 5.544694 18 Au 12.740324 8.955490 7.077980 19 Au 10.533866 11.511825 9.402299 20 S 11.214673 12.874876 11.281913 21 Au 11.621223 10.278651 4.673848 22 S 13.129106 10.668813 2.817633 23 Au 12.919678 6.206180 7.781116 24 S 10.842759 14.965037 3.197472 25 S 11.227475 16.610940 8.606300 26 Au 10.460431 7.067603 7.040759 27 S 15.076667 5.611451 8.649844 28 Au 12.415511 7.035248 5.077466 29 S 13.951551 6.864723 3.216314 30 S 15.032456 9.728499 10.925205 31 Au 8.584300 6.387636 8.955816 32 S 7.152445 5.772827 10.804598 33 S 6.568551 4.261033 5.315351 34 S 6.784100 15.886059 5.377972 35 Au 10.977960 8.738571 9.409305 36 S 11.761425 7.460539 11.311153 37 Au 9.478265 8.456543 4.632415 38 S 9.129368 6.969443 2.750956 39 Au 7.511854 13.006435 8.940867 40 Au 6.270370 9.427896 4.962190 41 S 5.388791 8.215656 3.064910 42 S 7.595798 14.562786 10.783088 43 Au 5.387340 6.734074 9.588311 44 Au 5.965245 6.246864 4.211140 45 Au 9.399215 15.589345 9.676840 46 Au 8.824691 15.431759 4.303760 47 Au 15.057207 7.676230 9.774873 48 Au 15.342163 8.345327 4.397718 49 Au 10.351185 5.272482 3.829780 50 S 11.641519 3.530839 4.758030 51 Au 11.027577 3.744643 7.019672 52 Au 11.159448 5.463600 10.220966 53 S 10.471144 3.416401 9.281952 54 Au 14.000205 12.570613 3.892317 55 S 14.864577 14.554491 4.821518 56 Au 14.930253 13.990666 7.106494 57 Au 13.278018 13.345510 10.254967 58 S 15.431631 13.756763 9.396047 59 Au 5.861345 12.153630 3.718687 60 S 3.684284 11.894811 4.580858 61 Au 4.085117 12.249555 6.876923 62 Au 5.375907 11.204166 10.106152 63 S 3.955646 12.828377 9.157050 64 Au 9.988303 9.992260 7.017850 65 C 3.568633 8.381174 3.257459 66 C 7.163483 3.160226 3.969833 67 C 2.578895 8.498363 9.736582 68 C 6.961945 3.955660 10.609798 69 C 2.243954 12.359895 9.635039 70 C 2.725467 13.376938 4.073120 71 C 7.940293 10.978867 1.431517 72 C 7.626038 10.727719 12.489412 73 C 6.144658 15.648032 10.470849 74 C 12.366478 17.053234 9.978533 75 C 11.898157 16.444746 3.473885 76 C 5.559040 15.978660 4.011088 77 C 12.031949 11.363869 1.514463 78 C 16.636483 14.630269 4.341583 79 C 15.889420 15.457643 9.921705 80 C 11.650387 11.643522 12.577423 81 C 16.712211 10.431344 10.680974 82 C 14.860042 4.360661 9.977014 83 C 14.716047 5.207618 3.422663 84 C 17.466035 10.892641 4.219255 85 C 10.297284 7.601223 1.479446 86 C 10.845738 1.958216 4.236944 87 C 11.666509 2.147583 9.864062 88 C 10.424169 7.689222 12.554018 89 H 3.090030 7.631085 2.615060 90 H 3.294692 9.393116 2.935202 91 H 3.266919 8.234831 4.300768 92 H 6.305211 2.895456 3.338989 93 H 7.563751 2.253399 4.440665 94 H 7.940844 3.648385 3.369518 95 H 3.181103 9.140249 10.390766 96 H 2.109331 7.695417 10.318699 97 H 1.800472 9.090780 9.239109 98 H 7.894822 3.490343 10.951340 99 H 6.782948 3.684923 9.563346 100 H 6.121649 3.631964 11.236600 101 H 2.163868 12.451356 10.725718 102 H 2.009047 11.338070 9.325999 103 H 1.559107 13.066704 9.149685 104 H 1.715447 13.271141 4.489685 105 H 2.674412 13.385386 2.977070 106 H 3.186688 14.298934 4.436823 107 H 7.580179 10.032026 1.848953 108 H 8.965812 10.862775 1.060924 109 H 7.287404 11.307254 0.613478 110 H 7.981267 11.673515 12.065633 111 H 8.469889 10.142444 12.874319 112 H 6.908247 10.920872 13.296826 113 H 6.228528 16.523465 11.128086 114 H 5.244206 15.072547 10.717815 115 H 6.104531 15.961794 9.422238 116 H 11.874748 17.808837 10.604244 117 H 13.269086 17.484024 9.526134 118 H 12.626896 16.173467 10.579909 119 H 11.890790 16.746183 4.527087 120 H 11.517977 17.257732 2.842406 121 H 12.920947 16.180261 3.178053 122 H 4.571452 16.122110 4.467947 123 H 5.567879 15.063159 3.407051 124 H 5.804147 16.847502 3.387241 125 H 11.440630 10.529946 1.116917 126 H 12.663462 11.783608 0.721297 127 H 11.370814 12.137508 1.920294 128 H 16.687102 14.723967 3.249440 129 H 17.176514 13.738240 4.668650 130 H 17.068309 15.522883 4.811604 131 H 15.158734 16.193649 9.575148 132 H 16.876976 15.678072 9.496603 133 H 15.942712 15.468589 11.017561 134 H 10.706843 11.288349 13.009692 135 H 12.243330 12.149251 13.349559 136 H 12.217363 10.805084 12.157797 137 H 16.685219 11.476044 11.014778 138 H 17.009648 10.395215 9.627199 139 H 17.414243 9.853891 11.295641 140 H 14.745470 3.384393 9.488796 141 H 13.977966 4.580104 10.591036 142 H 15.763815 4.357272 10.599446 143 H 14.980501 5.020147 4.469146 144 H 15.611989 5.168545 2.790137 145 H 13.983344 4.461950 3.090231 146 H 18.068011 11.668480 4.709205 147 H 16.687345 11.352909 3.598681 148 H 18.117177 10.259436 3.603055 149 H 11.285097 7.803774 1.908851 150 H 9.861364 8.522054 1.072358 151 H 10.379693 6.848602 0.685052 152 H 9.793415 1.929331 4.531273 153 H 11.393854 1.137814 4.716793 154 H 10.935896 1.880735 3.146051 155 H 12.692543 2.410033 9.593044 156 H 11.385790 1.193840 9.399354 157 H 11.570505 2.072574 10.954696 158 H 10.517909 8.710330 12.942173 159 H 10.583783 6.968929 13.366466 160 H 9.434181 7.541416 12.108271 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.243E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.172981 Norm of Displacement of Cartesian Coordinates: 0.144828 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 70 -18979.0489987 -0.0000347 0.000360 0.031030 Step 70 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.346639E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.359506E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.310296E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649197Ha -20.4667867Ha 1.52E-02 29.8m 1 Ef -18978.642080Ha -20.4596704Ha 1.18E-02 29.8m 2 Ef -18978.650225Ha -20.4678145Ha 2.44E-03 29.9m 3 Ef -18978.649578Ha -20.4671682Ha 1.17E-03 29.9m 4 Ef -18978.649491Ha -20.4670811Ha 8.26E-04 29.9m 5 Ef -18978.649454Ha -20.4670437Ha 5.55E-04 29.9m 6 Ef -18978.649455Ha -20.4670446Ha 9.05E-05 29.9m 7 Ef -18978.649475Ha -20.4670650Ha 3.86E-05 30.0m 8 Ef -18978.649479Ha -20.4670694Ha 1.82E-05 30.0m 9 Ef -18978.649481Ha -20.4670708Ha 1.10E-05 30.0m 10 Ef -18978.649482Ha -20.4670716Ha 6.57E-06 30.0m 11 Ef -18978.649483Ha -20.4670728Ha 2.27E-06 30.0m 12 Ef -18978.649483Ha -20.4670733Ha 9.75E-07 30.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16560Ha -4.506eV Energy of Lowest Unoccupied Molecular Orbital: -0.11459Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.779466 18.395345 17.695041 0.000475 0.000235 0.000275 df S 12.840155 18.316236 21.193274 0.000350 -0.000037 -0.000442 df Au 16.941406 21.201967 8.759909 -0.000741 -0.001421 -0.000277 df S 15.078470 23.247721 5.111610 0.000497 0.000270 0.000415 df Au 18.010563 24.355085 13.244748 0.000159 0.000156 0.000024 df Au 22.290722 27.277835 14.664831 -0.001559 -0.002373 0.001199 df Au 13.046228 25.756177 11.729103 0.002261 -0.002615 -0.001178 df Au 14.548874 15.396488 13.197878 0.000098 0.000164 0.000404 df Au 9.836739 17.674781 14.427204 0.002397 0.000425 0.001495 df Au 15.919685 10.393558 11.756495 0.001690 0.003924 -0.001495 df Au 23.250627 22.415460 13.367369 0.000139 0.000052 -0.000371 df Au 26.029187 20.069885 17.128644 0.003194 0.000608 0.001191 df Au 21.583822 25.566318 9.557487 0.001478 0.002345 -0.000731 df Au 27.811127 20.547003 12.017615 -0.003801 -0.000808 -0.001430 df Au 13.616249 20.901376 13.217878 0.000012 0.000137 -0.000482 df S 6.814511 14.618028 15.910806 0.000118 -0.000045 -0.000010 df S 31.623157 18.613261 10.474655 0.000141 -0.000145 0.000205 df Au 24.076472 16.922905 13.372262 -0.000150 0.000040 0.000437 df Au 19.898952 21.758289 17.765501 0.000720 -0.000771 0.000430 df S 21.191337 24.334842 21.315609 -0.000422 -0.000070 -0.000765 df Au 21.961249 19.420115 8.830336 -0.000794 0.000975 -0.000355 df S 24.808298 20.157593 5.321363 0.000499 -0.000575 0.000700 df Au 24.414952 11.727805 14.706530 -0.001291 0.002233 0.001300 df S 20.494042 28.282458 6.040931 -0.000330 0.000141 -0.000062 df S 21.216440 31.386896 16.260769 0.000281 0.000177 -0.000054 df Au 19.768843 13.358530 13.307084 -0.000413 -0.000370 -0.000268 df S 28.491999 10.602323 16.348099 0.000096 -0.000104 -0.000005 df Au 23.462553 13.290165 9.596009 0.001517 -0.002517 -0.000817 df S 26.364708 12.967340 6.077462 0.000110 -0.000221 -0.000325 df S 28.399914 18.385347 20.645936 0.000432 0.000259 0.000119 df Au 16.220796 12.074181 16.923921 -0.001317 -0.003073 0.000741 df S 13.512148 10.918112 20.416433 -0.000356 -0.000312 0.000102 df S 12.415183 8.045755 10.052941 -0.000146 -0.000178 0.000097 df S 12.824558 30.018431 10.160629 0.000272 -0.000197 0.000227 df Au 20.746056 16.517820 17.779656 -0.001307 0.000020 0.000193 df S 22.220817 14.097399 21.373557 0.000491 0.000184 -0.000441 df Au 17.908022 15.979538 8.751642 0.001292 0.000565 -0.000541 df S 17.254075 13.167282 5.197727 -0.000384 -0.000010 0.000062 df Au 14.197593 24.579365 16.893511 -0.002112 0.002375 0.000948 df Au 11.848023 17.817819 9.374816 -0.002861 -0.000637 -0.000937 df S 10.188643 15.516009 5.797001 -0.000350 -0.000286 -0.000212 df S 14.357485 27.516963 20.378386 -0.000127 0.000134 0.000134 df Au 10.176784 12.731063 18.113355 0.000363 0.000275 -0.000180 df Au 11.275049 11.798018 7.966489 0.000589 0.000494 0.000132 df Au 17.762323 29.456696 18.284871 -0.000061 -0.000361 -0.000056 df Au 16.678449 29.161772 8.129954 0.000091 -0.000158 0.000046 df Au 28.450665 14.504436 18.474512 -0.000314 -0.000120 -0.000169 df Au 28.991331 15.770110 8.306789 -0.000404 0.000417 0.000176 df Au 19.560144 9.963024 7.242004 0.000062 -0.000099 0.000115 df S 22.002557 6.675270 8.997408 -0.000295 0.000009 0.000248 df Au 20.834211 7.079107 13.268565 -0.000037 0.000145 -0.000157 df Au 21.081895 10.323557 19.316943 0.000621 -0.000434 0.000138 df S 19.777018 6.457443 17.541895 -0.000198 0.000264 -0.000406 df Au 26.454934 23.753687 7.347449 0.000223 -0.000140 -0.000082 df S 28.083872 27.502862 9.108958 -0.000055 -0.000018 -0.000127 df Au 28.213795 26.432775 13.424749 -0.000254 0.000050 0.000256 df Au 25.092810 25.217300 19.377163 0.000167 0.001350 0.000429 df S 29.163496 25.986413 17.750261 0.000089 -0.000601 -0.000326 df Au 11.077502 22.961817 7.022263 -0.000217 0.000800 -0.000474 df S 6.966678 22.472607 8.659614 0.000027 -0.000099 0.000040 df Au 7.722894 23.149057 12.996927 0.000022 -0.000298 0.000066 df Au 10.160730 21.178653 19.100157 -0.000967 -0.000781 0.000457 df S 7.481175 24.247865 17.302780 0.000301 0.000499 -0.000109 df Au 18.874162 18.883006 13.260371 0.000122 0.000074 0.000089 df C 6.749367 15.830609 6.156858 -0.000057 0.000075 -0.000128 df C 13.540051 5.965982 7.511460 -0.000213 -0.000093 -0.000148 df C 4.873170 16.069259 18.395940 0.000002 -0.000258 0.000186 df C 13.154679 7.483590 20.054408 -0.000026 -0.000013 0.000144 df C 4.245634 23.376582 18.212827 -0.000005 -0.000096 0.000062 df C 5.147686 25.263126 7.690085 0.000067 -0.000112 0.000119 df C 15.006497 20.744624 2.702661 -0.000162 -0.000027 -0.000113 df C 14.412286 20.273601 23.600578 0.000388 0.000258 0.000296 df C 11.614369 29.568788 19.797145 0.000066 0.000257 -0.000051 df C 23.372204 32.222018 18.849544 -0.000228 -0.000069 0.000010 df C 22.485999 31.079950 6.567096 0.000117 0.000291 -0.000047 df C 10.505638 30.194458 7.580333 -0.000011 0.000430 -0.000392 df C 22.734812 21.475530 2.860276 -0.000285 0.000088 -0.000481 df C 31.430096 27.657277 8.197863 0.000293 -0.000189 -0.000090 df C 30.038719 29.195772 18.747984 0.000072 -0.000079 0.000029 df C 22.014555 22.006947 23.764921 0.000113 -0.000231 0.000583 df C 31.576242 19.711103 20.187078 0.000075 -0.000214 -0.000060 df C 28.078906 8.236837 18.852482 0.000153 0.000015 -0.000149 df C 27.810801 9.836717 6.474948 0.000053 -0.000030 0.000060 df C 33.000555 20.591118 7.975314 0.000061 0.000068 -0.000266 df C 19.462666 14.360284 2.797908 -0.000057 -0.000194 0.000355 df C 20.509996 3.701020 8.006202 0.000106 -0.000076 -0.000004 df C 22.030686 4.055925 18.643862 0.000129 -0.000189 0.000056 df C 19.691467 14.534159 23.719584 -0.000312 0.000206 0.000291 df H 5.844749 14.409861 4.946800 -0.000003 -0.000052 0.000051 df H 6.232180 17.740921 5.541469 0.000050 0.000012 0.000021 df H 6.176951 15.560944 8.128813 -0.000018 0.000024 0.000017 df H 11.917349 5.457897 6.323805 0.000021 0.000101 0.000036 df H 14.306880 4.257234 8.401642 0.000103 0.000022 -0.000036 df H 15.002464 6.891681 6.370976 0.000065 -0.000017 0.000033 df H 6.015473 17.273574 19.637093 -0.000029 0.000082 -0.000094 df H 3.975889 14.554405 19.491114 -0.000034 0.000012 -0.000095 df H 3.411697 17.200837 17.455700 0.000050 0.000106 0.000013 df H 14.917056 6.606165 20.703613 0.000058 -0.000028 -0.000112 df H 12.818290 6.968366 18.077507 0.000010 -0.000003 -0.000025 df H 11.565570 6.873116 21.238090 0.000025 0.000026 -0.000020 df H 4.098432 23.554551 20.273720 0.000012 0.000088 -0.000048 df H 3.791453 21.446745 17.632911 0.000010 -0.000061 0.000067 df H 2.955484 24.716324 17.295701 -0.000002 -0.000065 -0.000061 df H 3.244870 25.072327 8.492729 -0.000010 0.000008 0.000045 df H 5.041263 25.263684 5.619327 -0.000070 -0.000100 0.000031 df H 6.024045 27.011511 8.356667 0.000029 -0.000033 -0.000007 df H 14.334311 18.952821 3.492781 0.000042 0.000035 0.000050 df H 16.941959 20.532225 1.993625 -0.000012 -0.000019 0.000055 df H 13.763455 21.361004 1.162457 0.000118 0.000084 -0.000038 df H 15.087518 22.059318 22.799614 -0.000109 -0.000009 -0.000009 df H 16.002415 19.164565 24.333006 -0.000128 -0.000067 -0.000020 df H 13.052764 20.642171 25.122769 -0.000038 -0.000053 -0.000036 df H 11.777810 31.223208 21.038147 -0.000001 -0.000115 0.000111 df H 9.914091 28.481829 20.270291 -0.000088 -0.000083 -0.000077 df H 11.530678 30.158983 17.815108 0.000004 -0.000030 0.000036 df H 22.449265 33.656467 20.028974 0.000032 0.000013 -0.000012 df H 25.081099 33.026422 17.991732 0.000061 0.000013 -0.000000 df H 23.859608 30.560990 19.990511 0.000062 0.000005 -0.000018 df H 22.472573 31.646197 8.558432 0.000010 -0.000017 0.000027 df H 21.764218 32.618186 5.378190 -0.000015 -0.000054 -0.000004 df H 24.418894 30.583166 6.006201 0.000027 -0.000034 0.000092 df H 8.640111 30.459908 8.447129 -0.000037 -0.000149 0.000029 df H 10.523853 28.466078 6.436350 -0.000137 -0.000108 0.000124 df H 10.964103 31.839458 6.404173 0.000020 -0.000077 0.000087 df H 21.624298 19.899849 2.098656 0.000040 0.000026 0.000091 df H 23.929103 22.281700 1.368995 0.000020 -0.000039 0.000020 df H 21.480633 22.930804 3.632122 0.000112 0.000029 0.000074 df H 31.522866 27.832372 6.133732 -0.000053 0.000142 0.000089 df H 32.459004 25.976956 8.816706 -0.000047 0.000045 0.000024 df H 32.240421 29.348688 9.082686 -0.000039 -0.000042 -0.000020 df H 28.654723 30.590910 18.108571 -0.000019 0.000028 0.000022 df H 31.898624 29.614988 17.931321 -0.000032 0.000013 -0.000018 df H 30.154879 29.208600 20.818091 -0.000040 -0.000001 -0.000042 df H 20.231627 21.336187 24.582034 0.000011 0.000039 -0.000098 df H 23.135635 22.963554 25.223113 -0.000014 0.000031 -0.000090 df H 23.087600 20.423632 22.972026 -0.000086 0.000025 -0.000080 df H 31.526306 21.685133 20.818292 0.000031 0.000056 0.000020 df H 32.139578 19.641729 18.196188 -0.000042 0.000076 -0.000008 df H 32.900432 18.618435 21.350011 -0.000069 0.000025 0.000030 df H 27.850932 6.394613 17.927592 -0.000054 0.000043 -0.000023 df H 26.417592 8.656926 20.018804 -0.000029 -0.000029 -0.000016 df H 29.789670 8.220550 20.024541 -0.000028 0.000021 0.000035 df H 28.312728 9.487945 8.452910 -0.000021 -0.000003 -0.000027 df H 29.502112 9.759414 5.277316 -0.000021 -0.000004 -0.000032 df H 26.425055 8.426191 5.852564 -0.000022 0.000052 -0.000026 df H 34.134476 22.057407 8.905442 -0.000027 0.000043 0.000015 df H 31.529170 21.460131 6.801969 0.000009 0.000018 0.000058 df H 34.235964 19.399500 6.810611 0.000015 0.000002 0.000084 df H 21.328392 14.745659 3.610265 -0.000028 0.000046 0.000008 df H 18.638139 16.098530 2.025003 -0.000020 -0.000009 -0.000074 df H 19.621288 12.937589 1.297322 -0.000128 0.000047 -0.000079 df H 18.519370 3.640767 8.555154 0.000032 0.000030 -0.000028 df H 21.544785 2.152404 8.917032 -0.000040 0.000063 0.000064 df H 20.688479 3.556550 5.945429 0.000096 0.000056 0.000057 df H 23.971833 4.553087 18.140797 -0.000037 0.000043 0.000051 df H 21.504031 2.255958 17.758851 -0.000023 0.000044 -0.000016 df H 21.842466 3.910938 20.703999 -0.000127 -0.000005 -0.000012 df H 19.872913 16.462698 24.454597 0.000055 -0.000071 -0.000059 df H 19.987439 13.170775 25.254099 0.000030 0.000012 -0.000029 df H 17.821241 14.258780 22.874835 0.000051 -0.000050 -0.000044 df binding energy -20.8666211Ha -567.80989eV -13094.264kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4835901Ha Electrostatic = -1.6630295Ha Exchange-correlation = 7.3736240Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995478Ha ===================== Total DFT-D energy = -18979.0490312Ha Total Energy Binding E Time Iter Ef -18979.049031Ha -20.8666211Ha 30.2m 14 Df binding energy extrapolated to T=0K -20.8666211 Ha -567.80989 eV Evaluating last optimization step: Predicted energy change = -0.243E-04 Ha Actual energy change = -0.325E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350134 9.734397 9.363812 2 S 6.794718 9.692535 11.214997 3 Au 8.965006 11.219598 4.635544 4 S 7.979183 12.302164 2.704947 5 Au 9.530779 12.888156 7.008819 6 Au 11.795742 14.434809 7.760294 7 Au 6.903767 13.629582 6.206774 8 Au 7.698933 8.147471 6.984016 9 Au 5.205378 9.353092 7.634547 10 Au 8.424335 5.500034 6.221269 11 Au 12.303702 11.861750 7.073707 12 Au 13.774053 10.620526 9.064088 13 Au 11.421667 13.529113 5.057604 14 Au 14.717015 10.873006 6.359448 15 Au 7.205409 11.060532 6.994600 16 S 3.606084 7.735528 8.419636 17 S 16.734254 9.849714 5.542949 18 Au 12.740720 8.955215 7.076296 19 Au 10.530072 11.513990 9.401098 20 S 11.213973 12.877444 11.279735 21 Au 11.621393 10.276682 4.672812 22 S 13.127986 10.666939 2.815944 23 Au 12.919836 6.206087 7.782360 24 S 10.844980 14.966432 3.196723 25 S 11.227257 16.609230 8.604828 26 Au 10.461221 7.069030 7.041805 27 S 15.077317 5.610508 8.651041 28 Au 12.415849 7.032853 5.077989 29 S 13.951602 6.862021 3.216054 30 S 15.028587 9.729107 10.925359 31 Au 8.583676 6.389382 8.955753 32 S 7.150321 5.777616 10.803911 33 S 6.569832 4.257630 5.319787 34 S 6.786464 15.885070 5.376773 35 Au 10.978340 8.740854 9.408589 36 S 11.758750 7.460022 11.310399 37 Au 9.476517 8.456007 4.631170 38 S 9.130463 6.967826 2.750519 39 Au 7.513043 13.006840 8.939661 40 Au 6.269704 9.428784 4.960939 41 S 5.391598 8.210719 3.067641 42 S 7.597654 14.561349 10.783778 43 Au 5.385322 6.736989 9.585175 44 Au 5.966499 6.243242 4.215684 45 Au 9.399416 15.587812 9.675937 46 Au 8.825855 15.431745 4.302186 47 Au 15.055444 7.675417 9.776291 48 Au 15.341552 8.345183 4.395763 49 Au 10.350783 5.272205 3.832304 50 S 11.643252 3.532401 4.761223 51 Au 11.024990 3.746102 7.021422 52 Au 11.156058 5.462991 10.222086 53 S 10.465547 3.417132 9.282771 54 Au 13.999348 12.569910 3.888103 55 S 14.861345 14.553888 4.820253 56 Au 14.930098 13.987622 7.104071 57 Au 13.278543 13.344421 10.253953 58 S 15.432658 13.751417 9.393033 59 Au 5.861961 12.150870 3.716022 60 S 3.686607 11.891991 4.582470 61 Au 4.086780 12.249953 6.877678 62 Au 5.376827 11.207261 10.107368 63 S 3.958868 12.831417 9.156237 64 Au 9.987776 9.992456 7.017086 65 C 3.571611 8.377198 3.258069 66 C 7.165086 3.157062 3.974894 67 C 2.578771 8.503486 9.734712 68 C 6.961157 3.960145 10.612336 69 C 2.246693 12.370354 9.637813 70 C 2.724038 13.368670 4.069418 71 C 7.941096 10.977582 1.430187 72 C 7.626653 10.728328 12.488888 73 C 6.146059 15.647129 10.476198 74 C 12.368038 17.051158 9.974749 75 C 11.899078 16.446801 3.475157 76 C 5.559344 15.978219 4.011339 77 C 12.030744 11.364361 1.513593 78 C 16.632090 14.635601 4.338122 79 C 15.895805 15.449737 9.921006 80 C 11.649601 11.645575 12.575855 81 C 16.709427 10.430667 10.682541 82 C 14.858717 4.358746 9.976304 83 C 14.716842 5.205366 3.426395 84 C 17.463142 10.896351 4.220354 85 C 10.299199 7.599135 1.480589 86 C 10.853423 1.958495 4.236700 87 C 11.658137 2.146303 9.865907 88 C 10.420275 7.691146 12.551864 89 H 3.092908 7.625370 2.617734 90 H 3.297927 9.388091 2.932419 91 H 3.268702 8.234497 4.301583 92 H 6.306390 2.888195 3.346413 93 H 7.570875 2.252831 4.445957 94 H 7.938962 3.646921 3.371375 95 H 3.183251 9.140782 10.391502 96 H 2.103950 7.701859 10.314253 97 H 1.805392 9.102291 9.237159 98 H 7.893766 3.495832 10.955880 99 H 6.783147 3.687501 9.566204 100 H 6.120236 3.637097 11.238713 101 H 2.168797 12.464532 10.728391 102 H 2.006351 11.349129 9.330935 103 H 1.563975 13.079316 9.152491 104 H 1.717111 13.267704 4.494158 105 H 2.667722 13.368966 2.973620 106 H 3.187787 14.293876 4.422158 107 H 7.585391 10.029401 1.848300 108 H 8.965299 10.865186 1.054981 109 H 7.283307 11.303757 0.615146 110 H 7.983971 11.673288 12.065036 111 H 8.468113 10.141451 12.876472 112 H 6.907225 10.923366 13.294397 113 H 6.232549 16.522610 11.132908 114 H 5.246311 15.071935 10.726576 115 H 6.101772 15.959447 9.427349 116 H 11.879640 17.810235 10.598877 117 H 13.272346 17.476830 9.520814 118 H 12.625961 16.172179 10.578523 119 H 11.891973 16.746446 4.528927 120 H 11.517128 17.260801 2.846016 121 H 12.921922 16.183915 3.178345 122 H 4.572150 16.118689 4.470028 123 H 5.568983 15.063600 3.405970 124 H 5.801953 16.848716 3.388942 125 H 11.443085 10.530546 1.110561 126 H 12.662736 11.790968 0.724441 127 H 11.367061 12.134459 1.922036 128 H 16.681182 14.728257 3.245831 129 H 17.176565 13.746413 4.665600 130 H 17.060896 15.530657 4.806350 131 H 15.163427 16.188012 9.582643 132 H 16.880025 15.671577 9.488846 133 H 15.957275 15.456526 11.016459 134 H 10.706116 11.290624 13.008252 135 H 12.242851 12.151790 13.347496 136 H 12.217432 10.807721 12.156272 137 H 16.683003 11.475278 11.016565 138 H 17.007532 10.393955 9.629008 139 H 17.410159 9.852452 11.297939 140 H 14.738079 3.383884 9.486873 141 H 13.979588 4.581048 10.593495 142 H 15.764015 4.350128 10.596531 143 H 14.982450 5.020804 4.473087 144 H 15.611845 5.164459 2.792635 145 H 13.983537 4.458949 3.097043 146 H 18.063187 11.672277 4.712557 147 H 16.684518 11.356213 3.599447 148 H 18.116892 10.265773 3.604020 149 H 11.286499 7.803067 1.910470 150 H 9.862878 8.518975 1.071585 151 H 10.383138 6.846277 0.686513 152 H 9.800029 1.926611 4.527193 153 H 11.401009 1.139003 4.718690 154 H 10.947871 1.882045 3.146186 155 H 12.685348 2.409390 9.599696 156 H 11.379443 1.193802 9.397579 157 H 11.558535 2.069579 10.956085 158 H 10.516293 8.711685 12.940816 159 H 10.576897 6.969674 13.363893 160 H 9.430595 7.545422 12.104842 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.198E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.165466 Norm of Displacement of Cartesian Coordinates: 0.106084 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 71 -18979.0490312 -0.0000325 0.000448 0.017951 Step 71 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.325254E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.447804E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.179508E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649268Ha -20.4668575Ha 1.52E-02 30.2m 1 Ef -18978.642021Ha -20.4596108Ha 1.18E-02 30.3m 2 Ef -18978.650174Ha -20.4677638Ha 2.44E-03 30.3m 3 Ef -18978.649527Ha -20.4671171Ha 1.18E-03 30.3m 4 Ef -18978.649438Ha -20.4670283Ha 8.26E-04 30.3m 5 Ef -18978.649401Ha -20.4669906Ha 5.57E-04 30.3m 6 Ef -18978.649400Ha -20.4669903Ha 9.06E-05 30.4m 7 Ef -18978.649421Ha -20.4670106Ha 3.89E-05 30.4m 8 Ef -18978.649425Ha -20.4670151Ha 1.87E-05 30.4m 9 Ef -18978.649427Ha -20.4670166Ha 1.11E-05 30.4m 10 Ef -18978.649427Ha -20.4670174Ha 6.69E-06 30.4m 11 Ef -18978.649428Ha -20.4670184Ha 2.40E-06 30.5m 12 Ef -18978.649429Ha -20.4670188Ha 1.11E-06 30.5m 13 Ef -18978.649429Ha -20.4670189Ha 6.58E-07 30.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16557Ha -4.505eV Energy of Lowest Unoccupied Molecular Orbital: -0.11459Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.780439 18.391707 17.692566 0.000496 0.000235 0.000305 df S 12.841544 18.319320 21.190177 0.000379 0.000028 -0.000523 df Au 16.944618 21.201441 8.757332 -0.000686 -0.001399 -0.000271 df S 15.079750 23.246097 5.109508 0.000459 0.000199 0.000367 df Au 18.011604 24.354103 13.240231 0.000165 0.000103 0.000061 df Au 22.290278 27.277343 14.660693 -0.001583 -0.002376 0.001174 df Au 13.047875 25.756560 11.727371 0.002244 -0.002502 -0.001265 df Au 14.546681 15.395750 13.195575 -0.000047 0.000195 0.000377 df Au 9.837892 17.677195 14.427034 0.002452 0.000442 0.001531 df Au 15.921221 10.392506 11.760844 0.001756 0.003977 -0.001409 df Au 23.250208 22.414712 13.364543 0.000168 0.000041 -0.000337 df Au 26.025844 20.068952 17.126470 0.003210 0.000521 0.001253 df Au 21.587035 25.567373 9.553437 0.001518 0.002407 -0.000847 df Au 27.811349 20.547747 12.016001 -0.003778 -0.000760 -0.001483 df Au 13.617690 20.901088 13.216399 -0.000018 0.000004 -0.000459 df S 6.811783 14.623935 15.909922 0.000176 -0.000069 0.000041 df S 31.618309 18.610663 10.466030 0.000080 -0.000212 0.000056 df Au 24.078160 16.921741 13.368857 -0.000126 0.000050 0.000437 df Au 19.893047 21.761573 17.762496 0.000604 -0.000783 0.000367 df S 21.189600 24.337565 21.312633 -0.000402 0.000043 -0.000775 df Au 21.962477 19.416160 8.827729 -0.000762 0.000992 -0.000391 df S 24.808176 20.156195 5.318589 0.000496 -0.000525 0.000669 df Au 24.415001 11.726917 14.708452 -0.001394 0.002240 0.001275 df S 20.498585 28.283848 6.038212 -0.000210 0.000131 -0.000016 df S 21.216050 31.384547 16.260537 0.000312 0.000131 0.000128 df Au 19.770737 13.360632 13.308043 -0.000294 -0.000305 -0.000171 df S 28.491283 10.601182 16.356072 0.000233 -0.000165 0.000069 df Au 23.464567 13.286257 9.595825 0.001532 -0.002539 -0.000877 df S 26.362257 12.961190 6.073597 0.000067 -0.000127 -0.000374 df S 28.389606 18.388219 20.648037 0.000285 0.000337 0.000044 df Au 16.221069 12.075319 16.923999 -0.001385 -0.003141 0.000792 df S 13.510339 10.924485 20.414687 -0.000263 -0.000328 0.000086 df S 12.415653 8.041168 10.057781 -0.000248 -0.000264 -0.000077 df S 12.828868 30.017033 10.157135 0.000396 -0.000279 0.000175 df Au 20.749212 16.521297 17.778266 -0.001334 0.000024 0.000161 df S 22.218064 14.096292 21.372602 0.000428 0.000037 -0.000467 df Au 17.905584 15.978212 8.748794 0.001237 0.000551 -0.000660 df S 17.257520 13.162881 5.196925 -0.000316 -0.000043 0.000084 df Au 14.200661 24.579946 16.892613 -0.002118 0.002413 0.001033 df Au 11.848210 17.819192 9.372879 -0.002965 -0.000738 -0.001110 df S 10.194278 15.510665 5.800899 -0.000269 -0.000280 -0.000025 df S 14.361787 27.513562 20.381028 -0.000061 0.000187 0.000074 df Au 10.174246 12.736028 18.109868 0.000256 0.000338 -0.000286 df Au 11.276636 11.793845 7.972841 0.000547 0.000513 0.000161 df Au 17.763226 29.453998 18.284951 -0.000089 -0.000428 -0.000073 df Au 16.681039 29.161534 8.126127 -0.000072 -0.000124 0.000121 df Au 28.445057 14.504656 18.480161 -0.000331 -0.000137 -0.000181 df Au 28.988328 15.766739 8.300264 -0.000340 0.000448 0.000264 df Au 19.561024 9.961291 7.247478 0.000004 -0.000051 0.000123 df S 22.003709 6.674040 9.004525 -0.000260 -0.000021 0.000175 df Au 20.832246 7.073194 13.275802 -0.000000 0.000085 -0.000104 df Au 21.081812 10.321578 19.319088 0.000746 -0.000444 0.000190 df S 19.771366 6.455765 17.549407 -0.000261 0.000330 -0.000269 df Au 26.457113 23.749866 7.346862 0.000292 -0.000224 -0.000085 df S 28.081588 27.501720 9.107390 -0.000063 -0.000014 -0.000080 df Au 28.218000 26.433883 13.422512 -0.000173 0.000100 0.000181 df Au 25.089851 25.220894 19.373244 0.000054 0.001393 0.000499 df S 29.163335 25.983347 17.748414 0.000112 -0.000608 -0.000328 df Au 11.079457 22.964412 7.021897 -0.000249 0.000899 -0.000490 df S 6.970170 22.471378 8.660785 0.000075 0.000029 0.000102 df Au 7.721726 23.152749 12.997182 -0.000030 -0.000307 0.000148 df Au 10.160580 21.180310 19.097820 -0.001098 -0.000745 0.000449 df S 7.485287 24.251750 17.301702 0.000389 0.000383 -0.000192 df Au 18.874508 18.882777 13.258430 0.000137 0.000146 0.000155 df C 6.755306 15.826089 6.156947 0.000102 0.000047 -0.000097 df C 13.542701 5.963408 7.516709 -0.000237 -0.000066 0.000033 df C 4.874276 16.078759 18.395875 -0.000127 -0.000262 0.000055 df C 13.153044 7.489805 20.056393 0.000100 0.000033 0.000064 df C 4.249549 23.387009 18.215790 0.000134 -0.000089 0.000074 df C 5.145343 25.254540 7.683682 -0.000205 -0.000526 0.000030 df C 15.003098 20.742357 2.702271 0.000037 0.000047 0.000071 df C 14.414214 20.279516 23.594368 0.000379 0.000201 0.000179 df C 11.616249 29.563531 19.806348 0.000097 0.000266 -0.000000 df C 23.374240 32.219166 18.846331 -0.000274 -0.000030 -0.000132 df C 22.487838 31.082165 6.566863 0.000150 0.000140 -0.000099 df C 10.507877 30.192166 7.578921 -0.000050 0.000283 -0.000327 df C 22.733453 21.479700 2.862119 -0.000298 -0.000052 -0.000300 df C 31.425992 27.661158 8.192747 0.000073 -0.000127 0.000028 df C 30.044946 29.189777 18.749080 0.000065 -0.000167 0.000083 df C 22.018721 22.007436 23.757997 -0.000044 -0.000321 0.000397 df C 31.567231 19.713745 20.193914 0.000100 -0.000054 -0.000082 df C 28.073836 8.236550 18.860051 0.000053 0.000036 -0.000229 df C 27.810679 9.831718 6.475135 0.000061 -0.000043 0.000068 df C 32.992070 20.593185 7.969505 -0.000119 0.000109 -0.000116 df C 19.468878 14.355898 2.799931 -0.000120 -0.000130 0.000412 df C 20.514398 3.700811 8.006980 0.000209 0.000049 -0.000107 df C 22.023638 4.054111 18.653089 -0.000088 -0.000229 0.000029 df C 19.685578 14.534474 23.714367 -0.000243 0.000237 0.000152 df H 5.851123 14.403757 4.948354 -0.000023 -0.000030 0.000032 df H 6.237688 17.734990 5.537514 0.000001 -0.000011 0.000009 df H 6.180674 15.560283 8.128800 -0.000019 0.000046 0.000023 df H 11.921373 5.453325 6.327941 0.000055 0.000125 -0.000024 df H 14.311959 4.255726 8.406689 0.000100 0.000040 -0.000035 df H 15.003551 6.890761 6.375467 0.000031 -0.000011 -0.000014 df H 6.019892 17.279225 19.638132 -0.000005 0.000075 -0.000019 df H 3.974403 14.565588 19.491261 0.000034 0.000009 -0.000040 df H 3.416358 17.215110 17.456167 0.000109 0.000128 0.000002 df H 14.914035 6.612987 20.709872 0.000020 -0.000013 -0.000060 df H 12.818424 6.972080 18.079862 -0.000032 -0.000003 -0.000012 df H 11.562265 6.880721 21.238800 0.000005 -0.000004 -0.000012 df H 4.106584 23.557506 20.277667 0.000004 0.000084 -0.000026 df H 3.787471 21.461032 17.629203 -0.000030 -0.000052 0.000029 df H 2.961381 24.734275 17.306825 -0.000027 -0.000070 -0.000049 df H 3.244167 25.065272 8.490044 0.000095 0.000094 0.000172 df H 5.040449 25.250670 5.612906 0.000111 0.000033 0.000025 df H 6.019824 27.006808 8.343557 0.000042 0.000040 -0.000044 df H 14.336449 18.949257 3.494174 -0.000045 0.000027 -0.000019 df H 16.935364 20.533801 1.983517 -0.000025 -0.000001 0.000017 df H 13.750452 21.355307 1.168288 0.000023 0.000033 -0.000026 df H 15.093197 22.062463 22.790268 -0.000109 0.000012 -0.000005 df H 16.001665 19.170206 24.332496 -0.000114 -0.000060 0.000041 df H 13.053495 20.654449 25.113990 -0.000039 -0.000035 -0.000027 df H 11.782192 31.219851 21.044375 -0.000033 -0.000124 0.000108 df H 9.918264 28.476314 20.286419 -0.000060 -0.000061 -0.000082 df H 11.525104 30.150111 17.823513 -0.000015 -0.000076 0.000015 df H 22.454783 33.657155 20.024249 0.000024 0.000012 0.000005 df H 25.084844 33.017739 17.986695 0.000055 -0.000023 0.000003 df H 23.858609 30.558844 19.989885 0.000058 -0.000008 -0.000001 df H 22.475349 31.645988 8.558969 -0.000019 0.000033 0.000021 df H 21.762856 32.622299 5.382148 -0.000041 0.000001 0.000044 df H 24.420650 30.588732 6.003239 0.000001 -0.000034 0.000095 df H 8.642485 30.453632 8.447172 -0.000022 -0.000089 0.000024 df H 10.529228 28.466082 6.431598 -0.000089 -0.000076 0.000098 df H 10.962246 31.840191 6.405136 0.000012 -0.000040 0.000073 df H 21.625757 19.905797 2.092607 0.000029 0.000028 0.000061 df H 23.927316 22.294939 1.375245 0.000025 0.000023 0.000021 df H 21.476973 22.931158 3.637665 0.000121 0.000114 0.000013 df H 31.517699 27.825695 6.127557 -0.000007 0.000095 0.000040 df H 32.460618 25.986457 8.818025 -0.000005 0.000005 -0.000012 df H 32.233233 29.358737 9.068904 0.000001 -0.000026 -0.000026 df H 28.663244 30.588305 18.111938 0.000001 0.000039 -0.000012 df H 31.904502 29.607524 17.930709 -0.000046 0.000058 -0.000063 df H 30.162957 29.200172 20.819157 -0.000037 -0.000001 -0.000019 df H 20.238497 21.333754 24.578652 0.000024 0.000065 -0.000032 df H 23.141605 22.963939 25.215207 0.000059 0.000014 -0.000065 df H 23.094453 20.426860 22.963155 0.000031 0.000052 -0.000021 df H 31.516386 21.687491 20.825285 0.000016 0.000000 0.000041 df H 32.133378 19.643191 18.203891 -0.000027 0.000014 -0.000005 df H 32.889695 18.620688 21.358549 -0.000038 0.000014 0.000017 df H 27.844154 6.394481 17.935386 -0.000014 0.000042 -0.000016 df H 26.413245 8.659044 20.026503 0.000008 -0.000017 0.000013 df H 29.784314 8.217896 20.032638 -0.000022 0.000014 0.000043 df H 28.316330 9.487344 8.452947 -0.000006 -0.000003 -0.000024 df H 29.499862 9.752832 5.274532 -0.000020 -0.000007 -0.000038 df H 26.424629 8.418974 5.858495 -0.000028 0.000024 0.000009 df H 34.124209 22.059858 8.901160 0.000023 0.000003 0.000009 df H 31.519735 21.460991 6.796411 0.000019 -0.000018 0.000029 df H 34.230235 19.405659 6.803148 0.000072 0.000015 0.000050 df H 21.333066 14.743866 3.614572 -0.000006 0.000006 -0.000019 df H 18.643556 16.092185 2.023569 -0.000028 -0.000034 -0.000077 df H 19.632586 12.932026 1.300984 -0.000076 0.000046 -0.000091 df H 18.522805 3.638233 8.552725 0.000005 -0.000019 0.000001 df H 21.547293 2.150995 8.918165 -0.000087 0.000036 0.000112 df H 20.696051 3.558793 5.946363 0.000069 0.000058 0.000063 df H 23.965397 4.551684 18.152125 0.000007 0.000040 0.000094 df H 21.499317 2.253908 17.767302 0.000034 0.000060 -0.000069 df H 21.835517 3.910262 20.713303 -0.000037 0.000067 -0.000009 df H 19.869524 16.461420 24.453323 0.000054 -0.000050 -0.000021 df H 19.974975 13.167767 25.247309 -0.000020 -0.000022 -0.000020 df H 17.815985 14.263854 22.866644 0.000034 -0.000072 -0.000009 df binding energy -20.8666527Ha -567.81075eV -13094.284kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4882150Ha Electrostatic = -1.6592727Ha Exchange-correlation = 7.3745464Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996337Ha ===================== Total DFT-D energy = -18979.0490627Ha Total Energy Binding E Time Iter Ef -18979.049063Ha -20.8666527Ha 30.6m 15 Df binding energy extrapolated to T=0K -20.8666527 Ha -567.81075 eV Evaluating last optimization step: Predicted energy change = -0.198E-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 8.350649 9.732472 9.362503 2 S 6.795452 9.694167 11.213359 3 Au 8.966706 11.219320 4.634180 4 S 7.979860 12.301305 2.703835 5 Au 9.531330 12.887636 7.006429 6 Au 11.795507 14.434549 7.758105 7 Au 6.904638 13.629785 6.205858 8 Au 7.697772 8.147080 6.982797 9 Au 5.205989 9.354369 7.634458 10 Au 8.425147 5.499477 6.223571 11 Au 12.303480 11.861355 7.072212 12 Au 13.772284 10.620032 9.062938 13 Au 11.423367 13.529671 5.055461 14 Au 14.717132 10.873399 6.358594 15 Au 7.206171 11.060380 6.993817 16 S 3.604641 7.738653 8.419168 17 S 16.731689 9.848339 5.538385 18 Au 12.741613 8.954600 7.074495 19 Au 10.526947 11.515729 9.399508 20 S 11.213053 12.878885 11.278160 21 Au 11.622042 10.274589 4.671433 22 S 13.127922 10.666199 2.814476 23 Au 12.919862 6.205617 7.783378 24 S 10.847384 14.967168 3.195284 25 S 11.227050 16.607987 8.604706 26 Au 10.462223 7.070142 7.042313 27 S 15.076937 5.609904 8.655260 28 Au 12.416914 7.030784 5.077892 29 S 13.950306 6.858766 3.214009 30 S 15.023132 9.730626 10.926471 31 Au 8.583820 6.389983 8.955795 32 S 7.149364 5.780989 10.802987 33 S 6.570081 4.255203 5.322348 34 S 6.788745 15.884330 5.374924 35 Au 10.980010 8.742694 9.407853 36 S 11.757293 7.459436 11.309894 37 Au 9.475227 8.455306 4.629662 38 S 9.132286 6.965497 2.750094 39 Au 7.514666 13.007147 8.939186 40 Au 6.269803 9.429510 4.959914 41 S 5.394580 8.207891 3.069704 42 S 7.599930 14.559550 10.785175 43 Au 5.383979 6.739616 9.583329 44 Au 5.967339 6.241034 4.219046 45 Au 9.399895 15.586385 9.675979 46 Au 8.827226 15.431619 4.300161 47 Au 15.052476 7.675534 9.779280 48 Au 15.339963 8.343399 4.392310 49 Au 10.351248 5.271288 3.835200 50 S 11.643862 3.531750 4.764989 51 Au 11.023950 3.742973 7.025252 52 Au 11.156014 5.461944 10.223221 53 S 10.462556 3.416244 9.286746 54 Au 14.000501 12.567888 3.887792 55 S 14.860136 14.553284 4.819423 56 Au 14.932323 13.988208 7.102887 57 Au 13.276978 13.346323 10.251879 58 S 15.432572 13.749795 9.392056 59 Au 5.862996 12.152244 3.715828 60 S 3.688455 11.891341 4.583090 61 Au 4.086161 12.251907 6.877812 62 Au 5.376748 11.208137 10.106131 63 S 3.961043 12.833474 9.155667 64 Au 9.987959 9.992335 7.016059 65 C 3.574754 8.374806 3.258116 66 C 7.166489 3.155699 3.977671 67 C 2.579356 8.508513 9.734678 68 C 6.960291 3.963434 10.613386 69 C 2.248764 12.375872 9.639381 70 C 2.722798 13.364127 4.066029 71 C 7.939298 10.976383 1.429980 72 C 7.627673 10.731458 12.485602 73 C 6.147054 15.644347 10.481068 74 C 12.369115 17.049648 9.973049 75 C 11.900052 16.447973 3.475034 76 C 5.560529 15.977006 4.010592 77 C 12.030025 11.366568 1.514568 78 C 16.629919 14.637655 4.335415 79 C 15.899101 15.446565 9.921586 80 C 11.651805 11.645833 12.572190 81 C 16.704659 10.432065 10.686159 82 C 14.856034 4.358594 9.980309 83 C 14.716778 5.202721 3.426494 84 C 17.458651 10.897444 4.217281 85 C 10.302487 7.596814 1.481660 86 C 10.855752 1.958385 4.237111 87 C 11.654407 2.145343 9.870790 88 C 10.417159 7.691312 12.549103 89 H 3.096281 7.622140 2.618556 90 H 3.300843 9.384953 2.930326 91 H 3.270672 8.234147 4.301576 92 H 6.308519 2.885775 3.348602 93 H 7.573563 2.252033 4.448628 94 H 7.939538 3.646434 3.373752 95 H 3.185590 9.143772 10.392052 96 H 2.103164 7.707777 10.314331 97 H 1.807859 9.109844 9.237406 98 H 7.892168 3.499442 10.959192 99 H 6.783218 3.689466 9.567451 100 H 6.118487 3.641121 11.239089 101 H 2.173111 12.466095 10.730479 102 H 2.004243 11.356689 9.328973 103 H 1.567095 13.088815 9.158377 104 H 1.716739 13.263971 4.492738 105 H 2.667291 13.362079 2.970222 106 H 3.185554 14.291388 4.415220 107 H 7.586522 10.027515 1.849037 108 H 8.961809 10.866020 1.049632 109 H 7.276426 11.300742 0.618232 110 H 7.986976 11.674953 12.060091 111 H 8.467716 10.144436 12.876202 112 H 6.907612 10.929864 13.289751 113 H 6.234867 16.520834 11.136204 114 H 5.248519 15.069016 10.735111 115 H 6.098822 15.954752 9.431797 116 H 11.882559 17.810599 10.596376 117 H 13.274328 17.472235 9.518149 118 H 12.625432 16.171044 10.578192 119 H 11.893442 16.746336 4.529211 120 H 11.516408 17.262977 2.848110 121 H 12.922852 16.186860 3.176777 122 H 4.573406 16.115368 4.470051 123 H 5.571827 15.063602 3.403455 124 H 5.800971 16.849104 3.389452 125 H 11.443858 10.533694 1.107360 126 H 12.661790 11.797974 0.727748 127 H 11.365124 12.134646 1.924970 128 H 16.678448 14.724723 3.242563 129 H 17.177419 13.751441 4.666298 130 H 17.057092 15.535974 4.799057 131 H 15.167935 16.186634 9.584425 132 H 16.883135 15.667627 9.488522 133 H 15.961550 15.452066 11.017023 134 H 10.709751 11.289337 13.006462 135 H 12.246010 12.151993 13.343313 136 H 12.221058 10.809429 12.151578 137 H 16.677753 11.476526 11.020266 138 H 17.004252 10.394729 9.633084 139 H 17.404477 9.853644 11.302457 140 H 14.734492 3.383813 9.490998 141 H 13.977287 4.582169 10.597569 142 H 15.761180 4.348723 10.600815 143 H 14.984357 5.020486 4.473107 144 H 15.610655 5.160976 2.791162 145 H 13.983311 4.455129 3.100182 146 H 18.057754 11.673574 4.710291 147 H 16.679525 11.356667 3.596506 148 H 18.113860 10.269032 3.600071 149 H 11.288972 7.802118 1.912749 150 H 9.865745 8.515617 1.070827 151 H 10.389117 6.843333 0.688451 152 H 9.801846 1.925270 4.525907 153 H 11.402337 1.138257 4.719290 154 H 10.951878 1.883232 3.146680 155 H 12.681942 2.408647 9.605691 156 H 11.376948 1.192717 9.402051 157 H 11.554858 2.069222 10.961008 158 H 10.514499 8.711009 12.940141 159 H 10.570301 6.968082 13.360301 160 H 9.427813 7.548106 12.100507 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.168E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.100992 Norm of Displacement of Cartesian Coordinates: 0.094702 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 72 -18979.0490627 -0.0000315 0.000344 0.019048 Step 72 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.315278E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.343592E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.190476E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649318Ha -20.4669084Ha 1.52E-02 30.7m 1 Ef -18978.642024Ha -20.4596144Ha 1.18E-02 30.7m 2 Ef -18978.650181Ha -20.4677708Ha 2.44E-03 30.7m 3 Ef -18978.649535Ha -20.4671248Ha 1.17E-03 30.7m 4 Ef -18978.649446Ha -20.4670364Ha 8.24E-04 30.8m 5 Ef -18978.649409Ha -20.4669992Ha 5.60E-04 30.8m 6 Ef -18978.649408Ha -20.4669982Ha 9.06E-05 30.8m 7 Ef -18978.649428Ha -20.4670184Ha 3.90E-05 30.8m 8 Ef -18978.649433Ha -20.4670231Ha 1.89E-05 30.8m 9 Ef -18978.649435Ha -20.4670246Ha 1.12E-05 30.9m 10 Ef -18978.649435Ha -20.4670254Ha 6.66E-06 30.9m 11 Ef -18978.649436Ha -20.4670263Ha 2.46E-06 30.9m 12 Ef -18978.649437Ha -20.4670266Ha 1.18E-06 30.9m 13 Ef -18978.649437Ha -20.4670268Ha 7.05E-07 30.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16553Ha -4.504eV Energy of Lowest Unoccupied Molecular Orbital: -0.11458Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.781413 18.389479 17.691390 0.000516 0.000278 0.000331 df S 12.841162 18.321956 21.187462 0.000430 0.000070 -0.000539 df Au 16.947051 21.201067 8.756581 -0.000645 -0.001371 -0.000272 df S 15.080854 23.245374 5.109244 0.000463 0.000202 0.000360 df Au 18.012705 24.353350 13.237588 0.000142 0.000027 0.000090 df Au 22.290640 27.277409 14.659615 -0.001574 -0.002352 0.001212 df Au 13.049066 25.757462 11.727717 0.002223 -0.002441 -0.001321 df Au 14.545008 15.394877 13.194230 -0.000158 0.000211 0.000333 df Au 9.839411 17.679797 14.428738 0.002505 0.000483 0.001573 df Au 15.922438 10.391237 11.764619 0.001786 0.003974 -0.001362 df Au 23.249737 22.414228 13.363822 0.000176 0.000018 -0.000277 df Au 26.022957 20.066956 17.125487 0.003227 0.000496 0.001332 df Au 21.589986 25.568180 9.550598 0.001586 0.002453 -0.001007 df Au 27.811180 20.548392 12.014326 -0.003736 -0.000735 -0.001529 df Au 13.619258 20.901697 13.217237 -0.000025 -0.000089 -0.000429 df S 6.809212 14.628677 15.909140 0.000165 -0.000130 0.000068 df S 31.615320 18.609886 10.459537 0.000043 -0.000256 -0.000092 df Au 24.079830 16.919964 13.365491 -0.000101 0.000072 0.000407 df Au 19.889474 21.763698 17.761307 0.000550 -0.000783 0.000351 df S 21.187942 24.339859 21.311122 -0.000380 0.000096 -0.000756 df Au 21.963763 19.414033 8.826547 -0.000730 0.001025 -0.000429 df S 24.807593 20.154355 5.315873 0.000458 -0.000580 0.000573 df Au 24.414936 11.724090 14.709943 -0.001455 0.002199 0.001261 df S 20.500334 28.284779 6.036695 -0.000045 0.000151 -0.000008 df S 21.216277 31.384332 16.260347 0.000216 0.000083 0.000257 df Au 19.772492 13.361804 13.309866 -0.000175 -0.000235 -0.000092 df S 28.490597 10.599336 16.362408 0.000346 -0.000165 0.000091 df Au 23.465258 13.281915 9.595195 0.001515 -0.002545 -0.000984 df S 26.362728 12.956168 6.072611 0.000095 -0.000038 -0.000341 df S 28.381929 18.388415 20.650071 0.000184 0.000319 -0.000037 df Au 16.220859 12.075403 16.925077 -0.001424 -0.003210 0.000871 df S 13.507624 10.926740 20.413337 -0.000156 -0.000351 0.000098 df S 12.415535 8.039064 10.060734 -0.000357 -0.000299 -0.000195 df S 12.830639 30.017431 10.156952 0.000397 -0.000258 0.000099 df Au 20.752000 16.523546 17.778398 -0.001337 0.000010 0.000181 df S 22.217498 14.094162 21.371501 0.000371 0.000001 -0.000471 df Au 17.904196 15.976930 8.748044 0.001187 0.000522 -0.000725 df S 17.258871 13.160725 5.196419 -0.000376 -0.000086 0.000169 df Au 14.204455 24.581125 16.894022 -0.002154 0.002432 0.001123 df Au 11.848754 17.822183 9.372490 -0.003034 -0.000770 -0.001267 df S 10.198337 15.509055 5.804571 -0.000207 -0.000228 0.000100 df S 14.367338 27.512885 20.384276 0.000004 0.000240 0.000031 df Au 10.171130 12.739670 18.108586 0.000188 0.000382 -0.000347 df Au 11.278520 11.791754 7.976295 0.000524 0.000494 0.000197 df Au 17.765533 29.453839 18.285350 -0.000046 -0.000454 -0.000108 df Au 16.681626 29.162057 8.124824 -0.000182 -0.000085 0.000167 df Au 28.440812 14.503803 18.484901 -0.000359 -0.000094 -0.000144 df Au 28.987299 15.764046 8.296603 -0.000310 0.000419 0.000306 df Au 19.561632 9.960771 7.250260 -0.000054 0.000006 0.000083 df S 22.006369 6.673899 9.007833 -0.000102 -0.000010 0.000023 df Au 20.830260 7.065232 13.280421 0.000015 -0.000042 -0.000018 df Au 21.078984 10.318910 19.322036 0.000765 -0.000430 0.000314 df S 19.764630 6.453217 17.555016 -0.000344 0.000353 -0.000093 df Au 26.455931 23.749689 7.342649 0.000263 -0.000184 -0.000181 df S 28.077192 27.502125 9.106332 -0.000048 -0.000018 -0.000014 df Au 28.219765 26.432864 13.420123 -0.000082 0.000168 0.000082 df Au 25.088146 25.219466 19.371776 -0.000056 0.001320 0.000601 df S 29.163033 25.977631 17.746456 0.000127 -0.000655 -0.000287 df Au 11.080197 22.963549 7.020627 -0.000288 0.000862 -0.000547 df S 6.971762 22.470070 8.660782 0.000167 0.000020 0.000164 df Au 7.720103 23.158740 12.995817 -0.000134 -0.000300 0.000211 df Au 10.162695 21.186210 19.096428 -0.001162 -0.000647 0.000487 df S 7.491274 24.259051 17.299240 0.000528 0.000300 -0.000260 df Au 18.874859 18.882462 13.258123 0.000115 0.000209 0.000214 df C 6.759307 15.822679 6.158521 0.000185 0.000003 -0.000031 df C 13.546916 5.960982 7.522582 -0.000119 0.000028 0.000162 df C 4.873237 16.087409 18.393891 -0.000150 -0.000148 -0.000087 df C 13.148295 7.492374 20.054680 0.000180 0.000050 -0.000028 df C 4.255474 23.398176 18.216588 0.000203 -0.000062 0.000013 df C 5.143466 25.248435 7.676179 -0.000335 -0.000679 -0.000007 df C 15.001884 20.741560 2.702521 0.000167 0.000107 0.000188 df C 14.416306 20.281206 23.589504 0.000184 0.000098 0.000010 df C 11.619169 29.559943 19.813622 0.000059 0.000132 0.000018 df C 23.376400 32.219674 18.844132 -0.000202 0.000020 -0.000210 df C 22.486438 31.084254 6.565918 0.000113 -0.000028 -0.000083 df C 10.508309 30.190480 7.580769 -0.000084 0.000026 -0.000134 df C 22.730755 21.479742 2.863551 -0.000182 -0.000097 -0.000034 df C 31.420323 27.666308 8.189870 -0.000150 -0.000030 0.000114 df C 30.048948 29.182531 18.748098 0.000003 -0.000201 0.000076 df C 22.018621 22.007956 23.753275 -0.000138 -0.000263 0.000106 df C 31.559868 19.715063 20.198947 0.000081 0.000111 -0.000069 df C 28.071046 8.235686 18.867066 -0.000057 0.000079 -0.000208 df C 27.815647 9.828863 6.476197 0.000045 -0.000049 0.000040 df C 32.985827 20.594837 7.964252 -0.000205 0.000102 0.000074 df C 19.472995 14.353709 2.800835 -0.000151 -0.000033 0.000300 df C 20.519964 3.701775 8.002856 0.000213 0.000153 -0.000114 df C 22.016043 4.052282 18.660804 -0.000228 -0.000148 -0.000025 df C 19.685309 14.533456 23.712175 -0.000093 0.000139 -0.000013 df H 5.856566 14.399647 4.949660 -0.000026 0.000003 0.000005 df H 6.239995 17.730640 5.537382 -0.000041 -0.000022 -0.000019 df H 6.183507 15.557635 8.130091 -0.000010 0.000057 0.000015 df H 11.927152 5.444682 6.333959 0.000036 0.000077 -0.000084 df H 14.319370 4.256172 8.415162 0.000043 0.000026 -0.000024 df H 15.005304 6.889747 6.379317 -0.000004 0.000002 -0.000054 df H 6.021222 17.281878 19.639914 0.000022 0.000021 0.000063 df H 3.967539 14.576008 19.487139 0.000031 0.000009 0.000009 df H 3.420111 17.229083 17.453484 0.000117 0.000088 -0.000004 df H 14.907517 6.614480 20.711261 -0.000017 0.000001 -0.000008 df H 12.815129 6.974604 18.077955 -0.000065 0.000004 0.000001 df H 11.555760 6.884267 21.235442 -0.000007 -0.000035 0.000001 df H 4.115063 23.563103 20.279212 -0.000024 0.000053 0.000011 df H 3.789280 21.474463 17.625934 -0.000032 -0.000040 0.000026 df H 2.967921 24.749788 17.313235 -0.000046 -0.000077 -0.000030 df H 3.245185 25.063925 8.490190 0.000158 0.000143 0.000212 df H 5.032959 25.235850 5.605730 0.000156 0.000127 0.000036 df H 6.020101 27.004085 8.324510 0.000042 0.000073 -0.000087 df H 14.342278 18.946533 3.496011 -0.000103 0.000008 -0.000064 df H 16.931347 20.538432 1.974677 -0.000024 0.000019 -0.000016 df H 13.739645 21.350567 1.174714 -0.000058 -0.000022 -0.000005 df H 15.100680 22.061445 22.783704 -0.000049 0.000011 0.000012 df H 16.001693 19.170412 24.330456 -0.000044 -0.000035 0.000071 df H 13.056574 20.662300 25.108507 -0.000015 -0.000003 -0.000005 df H 11.788500 31.221005 21.044903 -0.000056 -0.000077 0.000079 df H 9.923680 28.473853 20.303840 -0.000012 -0.000027 -0.000059 df H 11.520015 30.140242 17.829226 -0.000005 -0.000057 0.000009 df H 22.459387 33.661324 20.019543 0.000010 0.000007 0.000020 df H 25.088600 33.012835 17.983045 0.000024 -0.000043 0.000010 df H 23.856890 30.560461 19.991075 0.000027 -0.000017 0.000023 df H 22.475852 31.646383 8.558526 -0.000047 0.000065 0.000008 df H 21.757902 32.625481 5.384571 -0.000037 0.000044 0.000061 df H 24.418959 30.594595 5.998350 -0.000020 -0.000018 0.000063 df H 8.642917 30.449671 8.449635 -0.000003 0.000016 0.000015 df H 10.533042 28.466666 6.430233 -0.000010 -0.000011 0.000039 df H 10.959148 31.840708 6.408198 0.000005 0.000008 0.000025 df H 21.628433 19.905757 2.086067 -0.000007 0.000012 0.000028 df H 23.922724 22.305320 1.380709 0.000025 0.000050 0.000002 df H 21.468468 22.924607 3.642121 0.000081 0.000137 -0.000046 df H 31.512268 27.823383 6.123952 0.000043 0.000019 -0.000019 df H 32.459106 25.995506 8.819428 0.000033 -0.000028 -0.000041 df H 32.225079 29.367835 9.061127 0.000052 -0.000003 0.000015 df H 28.665250 30.582335 18.118127 0.000008 0.000063 -0.000003 df H 31.905369 29.601341 17.922963 -0.000023 0.000070 -0.000087 df H 30.175431 29.190155 20.817798 -0.000006 0.000006 -0.000014 df H 20.239718 21.332149 24.575414 0.000014 0.000064 0.000042 df H 23.141666 22.963254 25.211453 0.000101 -0.000012 -0.000021 df H 23.096295 20.428750 22.958113 0.000109 0.000047 0.000032 df H 31.507560 21.688626 20.830092 -0.000003 -0.000050 0.000042 df H 32.127894 19.643572 18.209482 -0.000002 -0.000043 -0.000004 df H 32.882103 18.622303 21.364314 0.000012 -0.000010 -0.000008 df H 27.835809 6.393813 17.943254 0.000023 -0.000013 -0.000021 df H 26.413907 8.662477 20.036707 0.000048 -0.000005 0.000029 df H 29.783944 8.213008 20.036078 0.000000 0.000001 0.000024 df H 28.324307 9.487825 8.453861 0.000016 0.000008 -0.000018 df H 29.503618 9.751197 5.273743 -0.000012 -0.000001 -0.000041 df H 26.431340 8.412886 5.863123 -0.000017 -0.000004 0.000035 df H 34.116937 22.062119 8.896111 0.000045 -0.000026 0.000000 df H 31.512539 21.461520 6.791312 0.000013 -0.000040 -0.000023 df H 34.225186 19.409919 6.796179 0.000096 0.000022 -0.000001 df H 21.335807 14.743407 3.617827 0.000020 -0.000033 -0.000046 df H 18.647503 16.088739 2.022002 -0.000019 -0.000027 -0.000050 df H 19.641302 12.928183 1.304046 0.000005 0.000021 -0.000066 df H 18.527744 3.636754 8.546274 -0.000016 -0.000035 0.000002 df H 21.552436 2.150400 8.912204 -0.000080 -0.000004 0.000111 df H 20.703517 3.562867 5.942098 0.000042 0.000018 0.000032 df H 23.958335 4.550576 18.162252 0.000032 0.000027 0.000119 df H 21.494427 2.251633 17.774244 0.000068 0.000046 -0.000090 df H 21.827188 3.907957 20.720999 0.000024 0.000063 0.000013 df H 19.870997 16.459499 24.453697 0.000025 -0.000001 0.000009 df H 19.971219 13.164859 25.244170 -0.000055 -0.000033 -0.000003 df H 17.815152 14.266758 22.864256 0.000004 -0.000051 0.000021 df binding energy -20.8666796Ha -567.81148eV -13094.301kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4874255Ha Electrostatic = -1.6601857Ha Exchange-correlation = 7.3746620Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996527Ha ===================== Total DFT-D energy = -18979.0490897Ha Total Energy Binding E Time Iter Ef -18979.049090Ha -20.8666796Ha 31.1m 15 Df binding energy extrapolated to T=0K -20.8666796 Ha -567.81148 eV Evaluating last optimization step: Predicted energy change = -0.168E-04 Ha Actual energy change = -0.269E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.351164 9.731293 9.361881 2 S 6.795250 9.695562 11.211922 3 Au 8.967993 11.219122 4.633783 4 S 7.980444 12.300922 2.703696 5 Au 9.531913 12.887238 7.005030 6 Au 11.795699 14.434583 7.757534 7 Au 6.905268 13.630262 6.206041 8 Au 7.696887 8.146618 6.982086 9 Au 5.206792 9.355746 7.635359 10 Au 8.425791 5.498806 6.225568 11 Au 12.303231 11.861099 7.071830 12 Au 13.770756 10.618976 9.062418 13 Au 11.424929 13.530098 5.053959 14 Au 14.717043 10.873741 6.357708 15 Au 7.207001 11.060702 6.994261 16 S 3.603280 7.741163 8.418754 17 S 16.730107 9.847927 5.534948 18 Au 12.742497 8.953659 7.072713 19 Au 10.525056 11.516853 9.398879 20 S 11.212176 12.880098 11.277360 21 Au 11.622723 10.273464 4.670808 22 S 13.127613 10.665225 2.813039 23 Au 12.919828 6.204121 7.784166 24 S 10.848310 14.967661 3.194481 25 S 11.227170 16.607873 8.604605 26 Au 10.463152 7.070762 7.043278 27 S 15.076575 5.608927 8.658613 28 Au 12.417280 7.028487 5.077559 29 S 13.950555 6.856109 3.213487 30 S 15.019070 9.730730 10.927547 31 Au 8.583709 6.390028 8.956365 32 S 7.147927 5.782182 10.802273 33 S 6.570018 4.254090 5.323911 34 S 6.789682 15.884541 5.374827 35 Au 10.981486 8.743884 9.407923 36 S 11.756994 7.458310 11.309311 37 Au 9.474493 8.454627 4.629266 38 S 9.133001 6.964356 2.749826 39 Au 7.516674 13.007771 8.939931 40 Au 6.270091 9.431093 4.959708 41 S 5.396728 8.207039 3.071647 42 S 7.602868 14.559192 10.786894 43 Au 5.382330 6.741543 9.582651 44 Au 5.968336 6.239928 4.220874 45 Au 9.401115 15.586300 9.676191 46 Au 8.827537 15.431896 4.299471 47 Au 15.050229 7.675082 9.781789 48 Au 15.339418 8.341974 4.390373 49 Au 10.351570 5.271013 3.836672 50 S 11.645269 3.531675 4.766740 51 Au 11.022899 3.738760 7.027696 52 Au 11.154518 5.460532 10.224781 53 S 10.458992 3.414895 9.289715 54 Au 13.999876 12.567794 3.885563 55 S 14.857810 14.553498 4.818863 56 Au 14.933257 13.987669 7.101623 57 Au 13.276075 13.345567 10.251103 58 S 15.432412 13.746771 9.391020 59 Au 5.863388 12.151787 3.715156 60 S 3.689297 11.890649 4.583088 61 Au 4.085302 12.255078 6.877090 62 Au 5.377866 11.211259 10.105394 63 S 3.964212 12.837337 9.154364 64 Au 9.988145 9.992169 7.015897 65 C 3.576871 8.373001 3.258949 66 C 7.168719 3.154416 3.980779 67 C 2.578806 8.513090 9.733628 68 C 6.957778 3.964794 10.612479 69 C 2.251900 12.381781 9.639803 70 C 2.721805 13.360896 4.062059 71 C 7.938655 10.975961 1.430113 72 C 7.628781 10.732352 12.483028 73 C 6.148599 15.642448 10.484917 74 C 12.370258 17.049917 9.971885 75 C 11.899311 16.449079 3.474534 76 C 5.560757 15.976114 4.011570 77 C 12.028597 11.366590 1.515326 78 C 16.626919 14.640380 4.333892 79 C 15.901219 15.442730 9.921066 80 C 11.651752 11.646109 12.569692 81 C 16.700763 10.432762 10.688823 82 C 14.854558 4.358137 9.984022 83 C 14.719407 5.201210 3.427056 84 C 17.455348 10.898319 4.214501 85 C 10.304665 7.595656 1.482138 86 C 10.858698 1.958895 4.234929 87 C 11.650388 2.144375 9.874872 88 C 10.417017 7.690774 12.547943 89 H 3.099161 7.619965 2.619247 90 H 3.302063 9.382651 2.930256 91 H 3.272171 8.232746 4.302259 92 H 6.311577 2.881201 3.351787 93 H 7.577484 2.252269 4.453112 94 H 7.940465 3.645897 3.375789 95 H 3.186293 9.145176 10.392995 96 H 2.099531 7.713291 10.312150 97 H 1.809845 9.117238 9.235986 98 H 7.888718 3.500232 10.959927 99 H 6.781474 3.690801 9.566442 100 H 6.115045 3.642997 11.237312 101 H 2.177598 12.469057 10.731297 102 H 2.005200 11.363796 9.327243 103 H 1.570556 13.097024 9.161769 104 H 1.717278 13.263258 4.492815 105 H 2.663327 13.354237 2.966424 106 H 3.185700 14.289946 4.405141 107 H 7.589606 10.026073 1.850009 108 H 8.959683 10.868470 1.044954 109 H 7.270707 11.298234 0.621632 110 H 7.990936 11.674414 12.056617 111 H 8.467731 10.144545 12.875123 112 H 6.909241 10.934018 13.286849 113 H 6.238206 16.521444 11.136483 114 H 5.251385 15.067714 10.744329 115 H 6.096129 15.949529 9.434820 116 H 11.884996 17.812806 10.593886 117 H 13.276316 17.469640 9.516218 118 H 12.624522 16.171900 10.578821 119 H 11.893709 16.746545 4.528977 120 H 11.513786 17.264661 2.849392 121 H 12.921956 16.189962 3.174190 122 H 4.573635 16.113272 4.471354 123 H 5.573846 15.063911 3.402733 124 H 5.799331 16.849377 3.391072 125 H 11.445274 10.533673 1.103899 126 H 12.659360 11.803467 0.730640 127 H 11.360624 12.131180 1.927327 128 H 16.675574 14.723500 3.240656 129 H 17.176619 13.756229 4.667041 130 H 17.052778 15.540789 4.794942 131 H 15.168997 16.183475 9.587700 132 H 16.883594 15.664355 9.484423 133 H 15.968150 15.446765 11.016304 134 H 10.710397 11.288487 13.004749 135 H 12.246042 12.151631 13.341326 136 H 12.222033 10.810429 12.148910 137 H 16.673083 11.477127 11.022810 138 H 17.001350 10.394930 9.636043 139 H 17.400460 9.854498 11.305508 140 H 14.730076 3.383460 9.495161 141 H 13.977638 4.583985 10.602969 142 H 15.760984 4.346137 10.602636 143 H 14.988578 5.020741 4.473591 144 H 15.612642 5.160111 2.790744 145 H 13.986863 4.451908 3.102631 146 H 18.053905 11.674771 4.707619 147 H 16.675718 11.356947 3.593808 148 H 18.111188 10.271287 3.596383 149 H 11.290423 7.801875 1.914471 150 H 9.867834 8.513794 1.069997 151 H 10.393730 6.841300 0.690071 152 H 9.804460 1.924487 4.522494 153 H 11.405058 1.137943 4.716135 154 H 10.955829 1.885388 3.144423 155 H 12.678205 2.408061 9.611050 156 H 11.374361 1.191513 9.405725 157 H 11.550450 2.068002 10.965080 158 H 10.515279 8.709992 12.940339 159 H 10.568314 6.966543 13.358639 160 H 9.427373 7.549643 12.099243 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.141E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.081815 Norm of Displacement of Cartesian Coordinates: 0.078202 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 73 -18979.0490897 -0.0000269 0.000312 0.013961 Step 73 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.269380E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.312498E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.139610E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649414Ha -20.4670038Ha 1.52E-02 31.1m 1 Ef -18978.642053Ha -20.4596432Ha 1.18E-02 31.1m 2 Ef -18978.650216Ha -20.4678059Ha 2.44E-03 31.1m 3 Ef -18978.649570Ha -20.4671600Ha 1.17E-03 31.2m 4 Ef -18978.649482Ha -20.4670719Ha 8.25E-04 31.2m 5 Ef -18978.649444Ha -20.4670344Ha 5.62E-04 31.2m 6 Ef -18978.649443Ha -20.4670326Ha 9.05E-05 31.2m 7 Ef -18978.649463Ha -20.4670528Ha 3.87E-05 31.2m 8 Ef -18978.649467Ha -20.4670573Ha 1.86E-05 31.3m 9 Ef -18978.649469Ha -20.4670588Ha 1.11E-05 31.3m 10 Ef -18978.649470Ha -20.4670596Ha 6.67E-06 31.3m 11 Ef -18978.649471Ha -20.4670606Ha 2.37E-06 31.3m 12 Ef -18978.649471Ha -20.4670610Ha 1.07E-06 31.3m 13 Ef -18978.649471Ha -20.4670612Ha 6.42E-07 31.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16550Ha -4.503eV Energy of Lowest Unoccupied Molecular Orbital: -0.11457Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.783173 18.387385 17.691646 0.000527 0.000331 0.000353 df S 12.841338 18.324835 21.186371 0.000515 0.000139 -0.000481 df Au 16.949607 21.200589 8.756534 -0.000596 -0.001336 -0.000264 df S 15.082082 23.244632 5.109636 0.000462 0.000204 0.000374 df Au 18.013513 24.352066 13.236183 0.000098 -0.000056 0.000107 df Au 22.290026 27.278003 14.659529 -0.001563 -0.002326 0.001264 df Au 13.049708 25.758666 11.729859 0.002205 -0.002437 -0.001319 df Au 14.544417 15.393724 13.193872 -0.000240 0.000218 0.000274 df Au 9.841500 17.682382 14.430955 0.002574 0.000552 0.001589 df Au 15.923879 10.389479 11.767795 0.001788 0.003937 -0.001334 df Au 23.250045 22.414237 13.363996 0.000203 -0.000028 -0.000203 df Au 26.020824 20.065678 17.125433 0.003229 0.000508 0.001407 df Au 21.591935 25.568950 9.548439 0.001632 0.002505 -0.001177 df Au 27.811817 20.549292 12.013344 -0.003701 -0.000704 -0.001569 df Au 13.621689 20.902696 13.219579 -0.000003 -0.000131 -0.000391 df S 6.807021 14.632732 15.909239 0.000090 -0.000204 0.000066 df S 31.613487 18.609432 10.453796 0.000025 -0.000268 -0.000193 df Au 24.082003 16.918323 13.362550 -0.000087 0.000073 0.000357 df Au 19.887713 21.765050 17.760978 0.000517 -0.000784 0.000345 df S 21.186489 24.340540 21.311631 -0.000322 0.000039 -0.000653 df Au 21.965200 19.412427 8.826042 -0.000706 0.001053 -0.000455 df S 24.806849 20.153141 5.313338 0.000375 -0.000564 0.000424 df Au 24.414966 11.721063 14.710657 -0.001509 0.002160 0.001241 df S 20.500943 28.285082 6.035347 0.000125 0.000175 -0.000023 df S 21.216072 31.386312 16.258380 0.000068 0.000065 0.000278 df Au 19.774432 13.362683 13.311613 -0.000039 -0.000169 -0.000042 df S 28.489417 10.597198 16.368172 0.000403 -0.000128 0.000063 df Au 23.466466 13.278186 9.594469 0.001506 -0.002531 -0.001078 df S 26.363723 12.951772 6.071573 0.000140 -0.000012 -0.000288 df S 28.375831 18.387527 20.652328 0.000142 0.000264 -0.000102 df Au 16.221582 12.074245 16.926943 -0.001460 -0.003277 0.000988 df S 13.505493 10.926623 20.412211 -0.000041 -0.000362 0.000115 df S 12.416082 8.037698 10.061383 -0.000463 -0.000321 -0.000236 df S 12.830882 30.018572 10.157832 0.000303 -0.000179 0.000020 df Au 20.755866 16.525194 17.779753 -0.001301 -0.000012 0.000232 df S 22.218781 14.092865 21.371849 0.000272 0.000024 -0.000432 df Au 17.903528 15.975494 8.748429 0.001142 0.000493 -0.000746 df S 17.259936 13.159359 5.196165 -0.000517 -0.000127 0.000272 df Au 14.207480 24.583304 16.896216 -0.002196 0.002438 0.001175 df Au 11.849824 17.825397 9.373342 -0.003069 -0.000785 -0.001389 df S 10.201356 15.510059 5.807702 -0.000167 -0.000129 0.000163 df S 14.371751 27.515024 20.386772 0.000040 0.000274 0.000026 df Au 10.168354 12.742832 18.109617 0.000151 0.000396 -0.000346 df Au 11.281153 11.790652 7.977049 0.000524 0.000438 0.000221 df Au 17.767718 29.456132 18.285152 0.000034 -0.000445 -0.000131 df Au 16.681344 29.162650 8.124171 -0.000233 -0.000056 0.000185 df Au 28.437243 14.502724 18.488904 -0.000386 -0.000041 -0.000099 df Au 28.986932 15.761532 8.293364 -0.000300 0.000378 0.000313 df Au 19.563009 9.960044 7.251326 -0.000069 0.000063 0.000024 df S 22.008397 6.672201 9.009130 0.000063 0.000005 -0.000121 df Au 20.829975 7.057921 13.283595 0.000024 -0.000152 0.000050 df Au 21.079133 10.317176 19.324361 0.000817 -0.000412 0.000393 df S 19.761280 6.451054 17.559734 -0.000438 0.000330 0.000058 df Au 26.455735 23.748311 7.341476 0.000300 -0.000181 -0.000166 df S 28.074788 27.502051 9.105573 -0.000054 -0.000004 0.000020 df Au 28.221679 26.432246 13.418662 -0.000023 0.000222 0.000006 df Au 25.085629 25.218801 19.370508 -0.000160 0.001290 0.000639 df S 29.162145 25.973840 17.745915 0.000152 -0.000725 -0.000228 df Au 11.081305 22.964670 7.021108 -0.000318 0.000884 -0.000555 df S 6.972569 22.470059 8.659796 0.000259 -0.000149 0.000195 df Au 7.717973 23.165216 12.993849 -0.000243 -0.000283 0.000227 df Au 10.164638 21.190783 19.094625 -0.001223 -0.000607 0.000499 df S 7.496193 24.265761 17.297186 0.000685 0.000304 -0.000293 df Au 18.875848 18.881877 13.258708 0.000078 0.000261 0.000252 df C 6.761866 15.820665 6.160223 0.000173 -0.000030 0.000027 df C 13.551650 5.958729 7.525886 0.000020 0.000099 0.000176 df C 4.871058 16.093953 18.392589 -0.000111 0.000029 -0.000152 df C 13.141698 7.492826 20.051117 0.000165 0.000035 -0.000085 df C 4.260024 23.405819 18.215736 0.000175 -0.000023 -0.000044 df C 5.142515 25.246547 7.669915 -0.000263 -0.000504 -0.000002 df C 15.000228 20.740852 2.702736 0.000200 0.000113 0.000181 df C 14.418520 20.283280 23.586190 -0.000049 -0.000024 -0.000107 df C 11.621990 29.559987 19.817419 -0.000012 -0.000050 0.000022 df C 23.377466 32.222820 18.841459 -0.000067 0.000050 -0.000190 df C 22.484428 31.085629 6.564098 0.000025 -0.000135 -0.000021 df C 10.507285 30.189021 7.583825 -0.000098 -0.000194 0.000071 df C 22.728046 21.479145 2.864475 -0.000034 -0.000105 0.000158 df C 31.417034 27.668899 8.186910 -0.000256 0.000071 0.000156 df C 30.050014 29.178548 18.747260 -0.000046 -0.000113 0.000006 df C 22.018018 22.007072 23.750333 -0.000152 -0.000113 -0.000135 df C 31.553838 19.715351 20.204588 0.000048 0.000191 -0.000026 df C 28.068011 8.235330 18.874810 -0.000115 0.000072 -0.000111 df C 27.821071 9.826587 6.474733 0.000019 -0.000044 0.000002 df C 32.981846 20.594522 7.958102 -0.000176 0.000047 0.000198 df C 19.476673 14.352325 2.801096 -0.000118 0.000052 0.000075 df C 20.521879 3.701139 8.000119 0.000118 0.000179 -0.000042 df C 22.011988 4.050732 18.667596 -0.000231 -0.000027 -0.000064 df C 19.688092 14.531761 23.712912 0.000064 0.000007 -0.000119 df H 5.861234 14.398031 4.949345 -0.000018 0.000027 -0.000016 df H 6.241018 17.728542 5.539851 -0.000057 -0.000020 -0.000046 df H 6.185310 15.553461 8.131213 0.000001 0.000050 0.000002 df H 11.933500 5.438754 6.336372 0.000014 0.000012 -0.000102 df H 14.323889 4.255267 8.421127 -0.000024 0.000006 -0.000015 df H 15.009997 6.887735 6.382826 -0.000023 0.000014 -0.000064 df H 6.019778 17.285627 19.640484 0.000036 -0.000056 0.000103 df H 3.962973 14.583139 19.484934 0.000013 -0.000006 0.000029 df H 3.419249 17.236683 17.451521 0.000077 0.000029 -0.000012 df H 14.898818 6.612428 20.709966 -0.000034 0.000008 0.000021 df H 12.810178 6.976385 18.073794 -0.000066 0.000007 0.000007 df H 11.547072 6.886254 21.229917 -0.000006 -0.000047 0.000008 df H 4.121961 23.560674 20.279380 -0.000043 0.000003 0.000042 df H 3.791162 21.485274 17.617107 -0.000015 -0.000044 0.000031 df H 2.973027 24.763240 17.320450 -0.000053 -0.000072 -0.000005 df H 3.244561 25.062351 8.485120 0.000107 0.000113 0.000192 df H 5.029948 25.228544 5.599535 0.000098 0.000117 0.000017 df H 6.018719 27.003963 8.313824 0.000034 0.000076 -0.000086 df H 14.347116 18.944307 3.498111 -0.000100 -0.000004 -0.000069 df H 16.927418 20.542159 1.967545 -0.000020 0.000031 -0.000035 df H 13.730309 21.347137 1.180199 -0.000099 -0.000047 0.000014 df H 15.108412 22.060627 22.778417 0.000025 -0.000001 0.000017 df H 16.002197 19.170974 24.329074 0.000028 -0.000007 0.000065 df H 13.060085 20.670442 25.104809 0.000009 0.000030 0.000013 df H 11.795404 31.226582 21.040769 -0.000060 -0.000010 0.000039 df H 9.928202 28.476341 20.317801 0.000033 0.000005 -0.000029 df H 11.516245 30.133492 17.831260 0.000017 0.000002 0.000007 df H 22.461625 33.667441 20.014148 -0.000006 0.000003 0.000023 df H 25.090961 33.011948 17.979604 -0.000011 -0.000047 0.000016 df H 23.854300 30.564641 19.991407 -0.000012 -0.000015 0.000040 df H 22.476789 31.646090 8.557159 -0.000052 0.000064 -0.000003 df H 21.752459 32.627393 5.385419 -0.000016 0.000057 0.000044 df H 24.416399 30.599334 5.991864 -0.000027 0.000005 0.000016 df H 8.641818 30.445157 8.453330 0.000018 0.000098 0.000007 df H 10.535529 28.467468 6.430062 0.000056 0.000050 -0.000021 df H 10.954098 31.841478 6.412384 -0.000000 0.000044 -0.000023 df H 21.630423 19.904596 2.081107 -0.000044 0.000009 -0.000003 df H 23.917730 22.312701 1.384235 0.000014 0.000032 -0.000019 df H 21.460223 22.917738 3.645681 0.000028 0.000108 -0.000073 df H 31.508627 27.816456 6.120216 0.000071 -0.000044 -0.000057 df H 32.458941 26.002262 8.822845 0.000045 -0.000055 -0.000056 df H 32.219465 29.375039 9.051512 0.000077 0.000001 0.000036 df H 28.665829 30.578352 18.118799 0.000012 0.000023 0.000003 df H 31.905904 29.596623 17.920590 -0.000010 0.000051 -0.000064 df H 30.179139 29.185758 20.816926 0.000032 0.000003 0.000013 df H 20.239787 21.329095 24.572532 0.000005 0.000040 0.000082 df H 23.140333 22.960701 25.210288 0.000094 -0.000028 0.000016 df H 23.096398 20.428664 22.954414 0.000111 0.000019 0.000052 df H 31.500147 21.688722 20.835878 -0.000015 -0.000068 0.000023 df H 32.123710 19.644225 18.215613 0.000017 -0.000064 -0.000003 df H 32.875865 18.622590 21.370301 0.000047 -0.000031 -0.000032 df H 27.830108 6.393025 17.952488 0.000049 -0.000040 -0.000018 df H 26.412227 8.665411 20.045098 0.000053 0.000007 0.000019 df H 29.782145 8.211189 20.041929 0.000020 -0.000017 -0.000013 df H 28.332561 9.487237 8.451998 0.000041 0.000025 -0.000012 df H 29.507962 9.751244 5.270568 -0.000006 0.000009 -0.000042 df H 26.438591 8.408031 5.863603 -0.000002 -0.000015 0.000045 df H 34.112036 22.063039 8.889034 0.000032 -0.000023 -0.000007 df H 31.507709 21.459992 6.785082 0.000002 -0.000041 -0.000062 df H 34.221284 19.410403 6.789247 0.000074 0.000027 -0.000034 df H 21.338118 14.743363 3.620586 0.000036 -0.000053 -0.000049 df H 18.651264 16.086567 2.020593 -0.000002 -0.000006 -0.000006 df H 19.648426 12.924939 1.306661 0.000062 -0.000011 -0.000015 df H 18.529805 3.635189 8.543730 -0.000018 -0.000023 -0.000023 df H 21.555315 2.148494 8.906426 -0.000033 -0.000033 0.000070 df H 20.704763 3.564398 5.939003 0.000035 -0.000027 -0.000008 df H 23.954392 4.548099 18.168647 0.000025 0.000017 0.000115 df H 21.490308 2.249187 17.782720 0.000067 0.000018 -0.000068 df H 21.823335 3.907091 20.727939 0.000031 0.000018 0.000031 df H 19.875537 16.456673 24.457515 -0.000009 0.000040 0.000031 df H 19.972101 13.160896 25.243216 -0.000060 -0.000024 0.000006 df H 17.817054 14.269372 22.865359 -0.000024 -0.000003 0.000026 df binding energy -20.8667022Ha -567.81210eV -13094.315kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4760625Ha Electrostatic = -1.6709213Ha Exchange-correlation = 7.3740003Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996410Ha ===================== Total DFT-D energy = -18979.0491122Ha Total Energy Binding E Time Iter Ef -18979.049112Ha -20.8667022Ha 31.5m 15 Df binding energy extrapolated to T=0K -20.8667022 Ha -567.81210 eV Evaluating last optimization step: Predicted energy change = -0.141E-04 Ha Actual energy change = -0.226E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.352096 9.730185 9.362016 2 S 6.795343 9.697085 11.211345 3 Au 8.969346 11.218869 4.633758 4 S 7.981094 12.300530 2.703903 5 Au 9.532341 12.886559 7.004286 6 Au 11.795374 14.434897 7.757489 7 Au 6.905608 13.630899 6.207174 8 Au 7.696574 8.146008 6.981896 9 Au 5.207897 9.357113 7.636533 10 Au 8.426554 5.497876 6.227249 11 Au 12.303394 11.861104 7.071922 12 Au 13.769627 10.618300 9.062389 13 Au 11.425960 13.530506 5.052816 14 Au 14.717380 10.874217 6.357188 15 Au 7.208287 11.061230 6.995500 16 S 3.602120 7.743308 8.418807 17 S 16.729137 9.847688 5.531911 18 Au 12.743647 8.952791 7.071157 19 Au 10.524124 11.517568 9.398705 20 S 11.211407 12.880459 11.277630 21 Au 11.623483 10.272614 4.670540 22 S 13.127219 10.664583 2.811697 23 Au 12.919844 6.202519 7.784544 24 S 10.848632 14.967821 3.193768 25 S 11.227062 16.608921 8.603564 26 Au 10.464179 7.071227 7.044202 27 S 15.075950 5.607795 8.661663 28 Au 12.417919 7.026513 5.077174 29 S 13.951081 6.853783 3.212938 30 S 15.015843 9.730260 10.928741 31 Au 8.584092 6.389415 8.957352 32 S 7.146799 5.782120 10.801677 33 S 6.570308 4.253367 5.324254 34 S 6.789811 15.885144 5.375293 35 Au 10.983531 8.744756 9.408640 36 S 11.757673 7.457623 11.309495 37 Au 9.474139 8.453867 4.629469 38 S 9.133565 6.963633 2.749692 39 Au 7.518274 13.008924 8.941092 40 Au 6.270657 9.432794 4.960159 41 S 5.398325 8.207570 3.073304 42 S 7.605203 14.560324 10.788215 43 Au 5.380861 6.743216 9.583196 44 Au 5.969729 6.239345 4.221273 45 Au 9.402272 15.587514 9.676086 46 Au 8.827387 15.432210 4.299126 47 Au 15.048341 7.674511 9.783907 48 Au 15.339224 8.340644 4.388659 49 Au 10.352299 5.270628 3.837236 50 S 11.646342 3.530777 4.767426 51 Au 11.022748 3.734891 7.029376 52 Au 11.154597 5.459615 10.226012 53 S 10.457219 3.413751 9.292211 54 Au 13.999772 12.567065 3.884942 55 S 14.856538 14.553458 4.818462 56 Au 14.934269 13.987342 7.100850 57 Au 13.274743 13.345215 10.250431 58 S 15.431943 13.744764 9.390734 59 Au 5.863974 12.152380 3.715410 60 S 3.689725 11.890643 4.582567 61 Au 4.084176 12.258504 6.876049 62 Au 5.378895 11.213680 10.104440 63 S 3.966815 12.840888 9.153276 64 Au 9.988669 9.991859 7.016206 65 C 3.578225 8.371935 3.259850 66 C 7.171225 3.153224 3.982527 67 C 2.577653 8.516553 9.732939 68 C 6.954287 3.965033 10.610594 69 C 2.254307 12.385826 9.639352 70 C 2.721302 13.359897 4.058744 71 C 7.937779 10.975586 1.430226 72 C 7.629952 10.733450 12.481274 73 C 6.150092 15.642472 10.486926 74 C 12.370822 17.051582 9.970471 75 C 11.898247 16.449807 3.473571 76 C 5.560216 15.975342 4.013187 77 C 12.027164 11.366274 1.515815 78 C 16.625179 14.641751 4.332326 79 C 15.901782 15.440623 9.920623 80 C 11.651433 11.645641 12.568135 81 C 16.697572 10.432915 10.691808 82 C 14.852952 4.357949 9.988119 83 C 14.722277 5.200006 3.426281 84 C 17.453241 10.898152 4.211246 85 C 10.306611 7.594924 1.482276 86 C 10.859711 1.958558 4.233480 87 C 11.648243 2.143555 9.878466 88 C 10.418490 7.689877 12.548333 89 H 3.101631 7.619110 2.619080 90 H 3.302604 9.381541 2.931563 91 H 3.273125 8.230537 4.302853 92 H 6.314936 2.878064 3.353064 93 H 7.579876 2.251791 4.456268 94 H 7.942948 3.644832 3.377646 95 H 3.185529 9.147160 10.393297 96 H 2.097115 7.717065 10.310983 97 H 1.809389 9.121260 9.234947 98 H 7.884115 3.499146 10.959242 99 H 6.778854 3.691744 9.564240 100 H 6.110447 3.644048 11.234388 101 H 2.181248 12.467772 10.731386 102 H 2.006196 11.369518 9.322572 103 H 1.573258 13.104142 9.165587 104 H 1.716948 13.262425 4.490132 105 H 2.661734 13.350370 2.963146 106 H 3.184969 14.289882 4.399486 107 H 7.592167 10.024896 1.851120 108 H 8.957604 10.870443 1.041180 109 H 7.265766 11.296418 0.624534 110 H 7.995027 11.673981 12.053819 111 H 8.467998 10.144843 12.874391 112 H 6.911100 10.938327 13.284893 113 H 6.241859 16.524395 11.134296 114 H 5.253778 15.069031 10.751717 115 H 6.094134 15.945957 9.435897 116 H 11.886180 17.816043 10.591031 117 H 13.277565 17.469171 9.514397 118 H 12.623152 16.174112 10.578997 119 H 11.894204 16.746389 4.528254 120 H 11.510906 17.265673 2.849841 121 H 12.920602 16.192470 3.170758 122 H 4.573053 16.110883 4.473310 123 H 5.575162 15.064335 3.402643 124 H 5.796659 16.849784 3.393288 125 H 11.446327 10.533059 1.101274 126 H 12.656718 11.807373 0.732506 127 H 11.356261 12.127545 1.929211 128 H 16.673647 14.719835 3.238679 129 H 17.176532 13.759805 4.668849 130 H 17.049806 15.544601 4.789854 131 H 15.169304 16.181367 9.588056 132 H 16.883877 15.661858 9.483168 133 H 15.970112 15.444438 11.015843 134 H 10.710434 11.286871 13.003224 135 H 12.245337 12.150280 13.340710 136 H 12.222087 10.810384 12.146953 137 H 16.669160 11.477177 11.025872 138 H 16.999135 10.395276 9.639287 139 H 17.397159 9.854650 11.308676 140 H 14.727059 3.383043 9.500048 141 H 13.976749 4.585538 10.607409 142 H 15.760033 4.345174 10.605732 143 H 14.992946 5.020430 4.472605 144 H 15.614941 5.160136 2.789064 145 H 13.990700 4.449338 3.102885 146 H 18.051312 11.675257 4.703874 147 H 16.673162 11.356139 3.590511 148 H 18.109124 10.271543 3.592715 149 H 11.291646 7.801852 1.915932 150 H 9.869824 8.512645 1.069252 151 H 10.397499 6.839583 0.691455 152 H 9.805550 1.923659 4.521147 153 H 11.406581 1.136934 4.713078 154 H 10.956489 1.886198 3.142785 155 H 12.676118 2.406750 9.614434 156 H 11.372181 1.190218 9.410210 157 H 11.548412 2.067544 10.968753 158 H 10.517681 8.708496 12.942360 159 H 10.568781 6.964446 13.358135 160 H 9.428379 7.551026 12.099827 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.131E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.081574 Norm of Displacement of Cartesian Coordinates: 0.079442 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 74 -18979.0491122 -0.0000226 0.000250 0.015237 Step 74 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.225637E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.249505E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.152368E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649491Ha -20.4670812Ha 1.52E-02 31.5m 1 Ef -18978.642104Ha -20.4596944Ha 1.18E-02 31.6m 2 Ef -18978.650270Ha -20.4678599Ha 2.44E-03 31.6m 3 Ef -18978.649623Ha -20.4672128Ha 1.17E-03 31.6m 4 Ef -18978.649536Ha -20.4671255Ha 8.27E-04 31.6m 5 Ef -18978.649498Ha -20.4670878Ha 5.62E-04 31.6m 6 Ef -18978.649496Ha -20.4670856Ha 9.05E-05 31.7m 7 Ef -18978.649516Ha -20.4671059Ha 3.84E-05 31.7m 8 Ef -18978.649520Ha -20.4671102Ha 1.81E-05 31.7m 9 Ef -18978.649522Ha -20.4671116Ha 1.09E-05 31.7m 10 Ef -18978.649523Ha -20.4671125Ha 6.45E-06 31.7m 11 Ef -18978.649524Ha -20.4671137Ha 2.21E-06 31.8m 12 Ef -18978.649524Ha -20.4671142Ha 9.54E-07 31.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16545Ha -4.502eV Energy of Lowest Unoccupied Molecular Orbital: -0.11458Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.784844 18.385580 17.693026 0.000538 0.000382 0.000360 df S 12.841239 18.328192 21.186692 0.000607 0.000202 -0.000384 df Au 16.951823 21.199689 8.757312 -0.000545 -0.001292 -0.000253 df S 15.083553 23.243008 5.110415 0.000477 0.000201 0.000420 df Au 18.013780 24.350745 13.235401 0.000026 -0.000130 0.000108 df Au 22.289101 27.278859 14.659524 -0.001544 -0.002295 0.001314 df Au 13.049764 25.759653 11.732580 0.002200 -0.002482 -0.001271 df Au 14.544095 15.392080 13.194236 -0.000296 0.000210 0.000197 df Au 9.843201 17.685013 14.433080 0.002640 0.000638 0.001574 df Au 15.926006 10.387223 11.771061 0.001759 0.003874 -0.001316 df Au 23.250440 22.414052 13.365293 0.000249 -0.000095 -0.000126 df Au 26.019678 20.064475 17.125968 0.003214 0.000577 0.001432 df Au 21.593618 25.569131 9.547155 0.001681 0.002561 -0.001315 df Au 27.812609 20.550037 12.013569 -0.003685 -0.000697 -0.001563 df Au 13.624205 20.903848 13.222969 0.000030 -0.000133 -0.000354 df S 6.804672 14.636153 15.909162 -0.000019 -0.000281 0.000040 df S 31.613356 18.610201 10.451230 0.000012 -0.000272 -0.000226 df Au 24.084399 16.916740 13.359925 -0.000056 0.000067 0.000276 df Au 19.886846 21.765985 17.761624 0.000505 -0.000784 0.000349 df S 21.186040 24.340458 21.313161 -0.000260 -0.000079 -0.000536 df Au 21.966433 19.411167 8.826405 -0.000686 0.001073 -0.000454 df S 24.805148 20.151767 5.310595 0.000258 -0.000566 0.000277 df Au 24.415341 11.718028 14.711072 -0.001544 0.002122 0.001210 df S 20.499795 28.284613 6.034914 0.000259 0.000181 -0.000058 df S 21.215627 31.389889 16.253636 -0.000123 0.000075 0.000224 df Au 19.776520 13.363328 13.314134 0.000104 -0.000117 -0.000015 df S 28.488717 10.594806 16.371480 0.000416 -0.000071 0.000014 df Au 23.467738 13.274281 9.594437 0.001496 -0.002526 -0.001130 df S 26.366690 12.948371 6.072608 0.000214 -0.000027 -0.000223 df S 28.372309 18.384884 20.654207 0.000161 0.000179 -0.000140 df Au 16.222529 12.072707 16.929907 -0.001465 -0.003353 0.001126 df S 13.502763 10.925813 20.411786 0.000057 -0.000367 0.000130 df S 12.418091 8.036634 10.061221 -0.000543 -0.000307 -0.000229 df S 12.828949 30.020078 10.159633 0.000161 -0.000072 -0.000033 df Au 20.759796 16.526646 17.782449 -0.001251 -0.000041 0.000321 df S 22.220152 14.091785 21.373253 0.000171 0.000097 -0.000398 df Au 17.903065 15.973634 8.750311 0.001097 0.000466 -0.000729 df S 17.260584 13.158715 5.196307 -0.000663 -0.000160 0.000345 df Au 14.209746 24.586454 16.898450 -0.002235 0.002418 0.001184 df Au 11.850775 17.828753 9.375144 -0.003089 -0.000754 -0.001457 df S 10.203410 15.511739 5.810628 -0.000150 -0.000012 0.000162 df S 14.375374 27.519993 20.387841 0.000038 0.000304 0.000045 df Au 10.165159 12.745999 18.112099 0.000144 0.000393 -0.000299 df Au 11.284885 11.789432 7.976123 0.000553 0.000349 0.000233 df Au 17.769749 29.460633 18.283164 0.000133 -0.000405 -0.000151 df Au 16.679523 29.163026 8.124409 -0.000233 -0.000040 0.000177 df Au 28.435227 14.500851 18.491412 -0.000406 0.000029 -0.000051 df Au 28.988274 15.760273 8.292133 -0.000312 0.000337 0.000278 df Au 19.564540 9.959256 7.251080 -0.000073 0.000120 -0.000023 df S 22.011032 6.670714 9.008825 0.000199 -0.000007 -0.000224 df Au 20.829714 7.054625 13.284355 0.000014 -0.000181 0.000079 df Au 21.078721 10.316037 19.326434 0.000832 -0.000389 0.000446 df S 19.758244 6.450057 17.561497 -0.000495 0.000260 0.000146 df Au 26.454857 23.747335 7.339238 0.000327 -0.000146 -0.000154 df S 28.072447 27.501796 9.104271 -0.000051 0.000024 0.000065 df Au 28.222165 26.429460 13.416418 -0.000016 0.000232 -0.000063 df Au 25.084043 25.216678 19.369237 -0.000235 0.001256 0.000638 df S 29.161636 25.968919 17.744418 0.000178 -0.000780 -0.000174 df Au 11.082465 22.965031 7.021676 -0.000337 0.000891 -0.000545 df S 6.972965 22.470163 8.658381 0.000330 -0.000349 0.000210 df Au 7.716868 23.171656 12.991388 -0.000306 -0.000272 0.000209 df Au 10.166801 21.195991 19.093312 -0.001250 -0.000584 0.000504 df S 7.500831 24.273125 17.294854 0.000793 0.000347 -0.000315 df Au 18.876707 18.881028 13.260342 0.000024 0.000301 0.000276 df C 6.763216 15.818446 6.162863 0.000086 -0.000040 0.000056 df C 13.557204 5.955496 7.528730 0.000143 0.000143 0.000094 df C 4.867213 16.099399 18.390273 -0.000021 0.000176 -0.000136 df C 13.133526 7.492669 20.047442 0.000076 -0.000003 -0.000092 df C 4.263832 23.415176 18.214744 0.000066 -0.000006 -0.000085 df C 5.141428 25.245295 7.663234 -0.000089 -0.000126 0.000040 df C 14.999421 20.739678 2.702447 0.000124 0.000075 0.000074 df C 14.420203 20.284595 23.585728 -0.000238 -0.000116 -0.000139 df C 11.625378 29.564597 19.819035 -0.000074 -0.000194 0.000010 df C 23.378363 32.227380 18.836525 0.000063 0.000051 -0.000099 df C 22.481421 31.086228 6.562380 -0.000075 -0.000159 0.000057 df C 10.503971 30.187817 7.587718 -0.000082 -0.000287 0.000213 df C 22.725092 21.477599 2.863784 0.000107 -0.000050 0.000230 df C 31.413977 27.672268 8.182949 -0.000230 0.000130 0.000119 df C 30.051644 29.173399 18.745743 -0.000068 0.000008 -0.000067 df C 22.016474 22.006271 23.749968 -0.000079 0.000062 -0.000243 df C 31.550394 19.713232 20.209537 0.000026 0.000172 0.000023 df C 28.065924 8.233837 18.879484 -0.000114 0.000045 0.000006 df C 27.827487 9.824954 6.474773 0.000001 -0.000038 -0.000021 df C 32.981015 20.594845 7.954896 -0.000063 -0.000023 0.000229 df C 19.479312 14.351947 2.801328 -0.000033 0.000099 -0.000161 df C 20.525310 3.699258 7.998262 -0.000012 0.000117 0.000052 df C 22.006821 4.048776 18.671377 -0.000127 0.000093 -0.000076 df C 19.691834 14.530497 23.715951 0.000169 -0.000109 -0.000139 df H 5.864807 14.396578 4.949477 -0.000002 0.000031 -0.000022 df H 6.241026 17.726762 5.544795 -0.000042 -0.000009 -0.000063 df H 6.186654 15.547571 8.133294 0.000008 0.000032 -0.000012 df H 11.939724 5.430905 6.340196 -0.000020 -0.000051 -0.000075 df H 14.330463 4.254161 8.427077 -0.000074 -0.000020 -0.000011 df H 15.014821 6.884621 6.384944 -0.000025 0.000021 -0.000045 df H 6.015622 17.289157 19.639966 0.000033 -0.000119 0.000099 df H 3.956326 14.588955 19.480984 -0.000035 -0.000018 0.000013 df H 3.416595 17.242615 17.447915 0.000023 -0.000029 -0.000012 df H 14.888435 6.609163 20.708217 -0.000027 0.000006 0.000025 df H 12.804303 6.978145 18.069234 -0.000037 0.000006 0.000002 df H 11.536443 6.888024 21.223837 0.000001 -0.000037 0.000005 df H 4.128526 23.561433 20.279199 -0.000046 -0.000044 0.000052 df H 3.792003 21.497561 17.609388 0.000015 -0.000033 0.000047 df H 2.978266 24.778476 17.326569 -0.000037 -0.000055 0.000022 df H 3.243415 25.060434 8.478669 0.000018 0.000044 0.000112 df H 5.025848 25.220033 5.592994 -0.000031 0.000027 0.000000 df H 6.016984 27.004321 8.302843 0.000022 0.000036 -0.000062 df H 14.352965 18.941668 3.499771 -0.000036 -0.000009 -0.000036 df H 16.924913 20.545374 1.961493 -0.000014 0.000039 -0.000040 df H 13.723445 21.344092 1.184336 -0.000096 -0.000044 0.000029 df H 15.115033 22.059689 22.776982 0.000090 -0.000020 0.000011 df H 16.002230 19.170122 24.329148 0.000074 0.000011 0.000031 df H 13.062810 20.675996 25.104132 0.000027 0.000047 0.000018 df H 11.804931 31.236857 21.033819 -0.000042 0.000047 0.000006 df H 9.932438 28.484963 20.330286 0.000052 0.000018 -0.000001 df H 11.513227 30.130653 17.830982 0.000038 0.000064 0.000011 df H 22.463826 33.675192 20.006251 -0.000013 0.000002 0.000014 df H 25.093304 33.012435 17.973994 -0.000031 -0.000033 0.000017 df H 23.851297 30.570189 19.989376 -0.000044 -0.000005 0.000046 df H 22.477604 31.644884 8.555914 -0.000033 0.000038 -0.000008 df H 21.746021 32.628105 5.385942 0.000010 0.000042 0.000009 df H 24.412619 30.602663 5.985123 -0.000018 0.000027 -0.000028 df H 8.638436 30.440184 8.458153 0.000027 0.000128 0.000002 df H 10.535163 28.467879 6.431615 0.000086 0.000081 -0.000060 df H 10.946560 31.842100 6.417039 -0.000005 0.000052 -0.000049 df H 21.633688 19.901674 2.074290 -0.000063 0.000005 -0.000010 df H 23.912758 22.319723 1.386862 0.000002 -0.000008 -0.000040 df H 21.450587 22.908523 3.648067 -0.000017 0.000042 -0.000058 df H 31.504069 27.812532 6.115772 0.000060 -0.000075 -0.000055 df H 32.459291 26.009770 8.824269 0.000033 -0.000055 -0.000047 df H 32.213071 29.382746 9.042091 0.000069 -0.000009 0.000049 df H 28.666122 30.573099 18.120467 0.000001 -0.000019 0.000030 df H 31.906501 29.591005 17.916658 0.000005 0.000012 -0.000028 df H 30.184692 29.179221 20.815253 0.000065 -0.000002 0.000021 df H 20.237792 21.326972 24.570373 -0.000003 0.000006 0.000076 df H 23.136979 22.958538 25.212121 0.000046 -0.000031 0.000033 df H 23.094547 20.427825 22.953704 0.000049 -0.000015 0.000037 df H 31.495933 21.686524 20.841076 -0.000018 -0.000052 -0.000003 df H 32.121751 19.643183 18.220926 0.000022 -0.000050 -0.000005 df H 32.871889 18.620167 21.375551 0.000051 -0.000040 -0.000045 df H 27.823228 6.391872 17.957794 0.000049 -0.000053 -0.000019 df H 26.412160 8.667621 20.051230 0.000042 0.000014 -0.000001 df H 29.781838 8.206774 20.043793 0.000034 -0.000028 -0.000047 df H 28.340261 9.485979 8.451782 0.000056 0.000040 -0.000011 df H 29.514011 9.751932 5.269938 -0.000006 0.000016 -0.000044 df H 26.446616 8.404887 5.863630 0.000009 -0.000005 0.000036 df H 34.110387 22.064444 8.885060 -0.000006 0.000004 -0.000011 df H 31.506292 21.459829 6.782058 -0.000009 -0.000022 -0.000074 df H 34.219845 19.410535 6.785743 0.000027 0.000024 -0.000042 df H 21.339429 14.744400 3.623115 0.000033 -0.000048 -0.000031 df H 18.653771 16.085595 2.019777 0.000014 0.000018 0.000033 df H 19.653253 12.922987 1.308887 0.000075 -0.000035 0.000037 df H 18.533832 3.631809 8.543357 -0.000002 0.000010 -0.000051 df H 21.561685 2.146742 8.901430 0.000029 -0.000035 0.000012 df H 20.706585 3.564281 5.936774 0.000045 -0.000052 -0.000036 df H 23.949620 4.543814 18.172053 -0.000004 0.000010 0.000090 df H 21.483074 2.246936 17.788121 0.000035 -0.000012 -0.000026 df H 21.816961 3.905563 20.731691 -0.000015 -0.000048 0.000037 df H 19.881290 16.454531 24.462579 -0.000031 0.000054 0.000031 df H 19.975497 13.157994 25.244758 -0.000041 -0.000002 0.000006 df H 17.819801 14.271776 22.869284 -0.000038 0.000050 0.000009 df binding energy -20.8667210Ha -567.81261eV -13094.327kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4550218Ha Electrostatic = -1.6909334Ha Exchange-correlation = 7.3729187Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996069Ha ===================== Total DFT-D energy = -18979.0491311Ha Total Energy Binding E Time Iter Ef -18979.049131Ha -20.8667210Ha 31.9m 14 Df binding energy extrapolated to T=0K -20.8667210 Ha -567.81261 eV Evaluating last optimization step: Predicted energy change = -0.131E-04 Ha Actual energy change = -0.189E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.352980 9.729230 9.362746 2 S 6.795291 9.698861 11.211514 3 Au 8.970518 11.218392 4.634170 4 S 7.981873 12.299670 2.704315 5 Au 9.532482 12.885860 7.003872 6 Au 11.794884 14.435350 7.757486 7 Au 6.905638 13.631421 6.208614 8 Au 7.696404 8.145138 6.982089 9 Au 5.208797 9.358506 7.637657 10 Au 8.427679 5.496682 6.228977 11 Au 12.303603 11.861005 7.072608 12 Au 13.769021 10.617663 9.062672 13 Au 11.426851 13.530602 5.052137 14 Au 14.717799 10.874611 6.357307 15 Au 7.209619 11.061840 6.997294 16 S 3.600877 7.745119 8.418766 17 S 16.729068 9.848094 5.530553 18 Au 12.744915 8.951953 7.069768 19 Au 10.523665 11.518063 9.399047 20 S 11.211169 12.880416 11.278439 21 Au 11.624136 10.271947 4.670732 22 S 13.126319 10.663856 2.810246 23 Au 12.920042 6.200913 7.784764 24 S 10.848024 14.967573 3.193539 25 S 11.226827 16.610814 8.601054 26 Au 10.465284 7.071568 7.045536 27 S 15.075580 5.606530 8.663414 28 Au 12.418592 7.024447 5.077158 29 S 13.952652 6.851983 3.213486 30 S 15.013980 9.728861 10.929736 31 Au 8.584593 6.388601 8.958921 32 S 7.145355 5.781691 10.801452 33 S 6.571371 4.252803 5.324169 34 S 6.788787 15.885941 5.376246 35 Au 10.985611 8.745524 9.410067 36 S 11.758398 7.457051 11.310238 37 Au 9.473894 8.452883 4.630465 38 S 9.133908 6.963292 2.749767 39 Au 7.519474 13.010591 8.942275 40 Au 6.271160 9.434570 4.961113 41 S 5.399412 8.208459 3.074852 42 S 7.607120 14.562953 10.788781 43 Au 5.379171 6.744892 9.584510 44 Au 5.971704 6.238699 4.220782 45 Au 9.403346 15.589895 9.675034 46 Au 8.826424 15.432409 4.299252 47 Au 15.047274 7.673520 9.785234 48 Au 15.339934 8.339978 4.388008 49 Au 10.353108 5.270212 3.837106 50 S 11.647737 3.529990 4.767265 51 Au 11.022610 3.733147 7.029778 52 Au 11.154379 5.459012 10.227108 53 S 10.455613 3.413223 9.293144 54 Au 13.999307 12.566549 3.883757 55 S 14.855299 14.553324 4.817773 56 Au 14.934527 13.985868 7.099663 57 Au 13.273904 13.344091 10.249759 58 S 15.431673 13.742160 9.389942 59 Au 5.864588 12.152571 3.715711 60 S 3.689934 11.890698 4.581818 61 Au 4.083591 12.261912 6.874747 62 Au 5.380040 11.216435 10.103746 63 S 3.969269 12.844785 9.152043 64 Au 9.989123 9.991410 7.017071 65 C 3.578940 8.370761 3.261246 66 C 7.174163 3.151513 3.984032 67 C 2.575618 8.519435 9.731713 68 C 6.949962 3.964950 10.608649 69 C 2.256323 12.390778 9.638827 70 C 2.720726 13.359235 4.055209 71 C 7.937352 10.974965 1.430073 72 C 7.630843 10.734145 12.481030 73 C 6.151885 15.644911 10.487782 74 C 12.371297 17.053995 9.967860 75 C 11.896656 16.450123 3.472662 76 C 5.558462 15.974705 4.015248 77 C 12.025601 11.365456 1.515449 78 C 16.623561 14.643534 4.330230 79 C 15.902645 15.437898 9.919820 80 C 11.650616 11.645217 12.567942 81 C 16.695750 10.431793 10.694426 82 C 14.851847 4.357159 9.990593 83 C 14.725672 5.199142 3.426302 84 C 17.452802 10.898323 4.209550 85 C 10.308008 7.594723 1.482399 86 C 10.861526 1.957563 4.232498 87 C 11.645508 2.142520 9.880467 88 C 10.420470 7.689208 12.549941 89 H 3.103522 7.618341 2.619150 90 H 3.302609 9.380599 2.934179 91 H 3.273836 8.227420 4.303954 92 H 6.318230 2.873911 3.355087 93 H 7.583354 2.251205 4.459417 94 H 7.945501 3.643184 3.378767 95 H 3.183330 9.149028 10.393022 96 H 2.093598 7.720142 10.308893 97 H 1.807984 9.124399 9.233039 98 H 7.878621 3.497419 10.958317 99 H 6.775745 3.692675 9.561827 100 H 6.104823 3.644985 11.231171 101 H 2.184722 12.468174 10.731290 102 H 2.006642 11.376020 9.318487 103 H 1.576030 13.112205 9.168825 104 H 1.716341 13.261411 4.486718 105 H 2.659564 13.345866 2.959685 106 H 3.184051 14.290071 4.393675 107 H 7.595262 10.023499 1.851999 108 H 8.956278 10.872144 1.037977 109 H 7.262134 11.294807 0.626724 110 H 7.998531 11.673485 12.053060 111 H 8.468016 10.144392 12.874430 112 H 6.912541 10.941266 13.284535 113 H 6.246900 16.529833 11.130618 114 H 5.256020 15.073593 10.758324 115 H 6.092537 15.944455 9.435749 116 H 11.887345 17.820144 10.586852 117 H 13.278805 17.469428 9.511428 118 H 12.621563 16.177047 10.577922 119 H 11.894636 16.745752 4.527595 120 H 11.507499 17.266050 2.850118 121 H 12.918601 16.194232 3.167191 122 H 4.571263 16.108252 4.475862 123 H 5.574968 15.064553 3.403464 124 H 5.792670 16.850113 3.395751 125 H 11.448055 10.531512 1.097667 126 H 12.654086 11.811089 0.733896 127 H 11.351162 12.122668 1.930474 128 H 16.671235 14.717758 3.236327 129 H 17.176717 13.763777 4.669602 130 H 17.046423 15.548680 4.784868 131 H 15.169459 16.178587 9.588938 132 H 16.884193 15.658885 9.481087 133 H 15.973051 15.440979 11.014958 134 H 10.709378 11.285748 13.002081 135 H 12.243562 12.149135 13.341680 136 H 12.221108 10.809939 12.146577 137 H 16.666930 11.476014 11.028622 138 H 16.998099 10.394725 9.642099 139 H 17.395055 9.853368 11.311455 140 H 14.723418 3.382433 9.502855 141 H 13.976713 4.586707 10.610654 142 H 15.759870 4.342838 10.606719 143 H 14.997020 5.019764 4.472491 144 H 15.618142 5.160500 2.788731 145 H 13.994946 4.447674 3.102900 146 H 18.050439 11.676001 4.701771 147 H 16.672412 11.356053 3.588911 148 H 18.108362 10.271613 3.590861 149 H 11.292339 7.802401 1.917270 150 H 9.871151 8.512130 1.068820 151 H 10.400054 6.838550 0.692633 152 H 9.807681 1.921870 4.520950 153 H 11.409952 1.136007 4.710434 154 H 10.957453 1.886136 3.141606 155 H 12.673593 2.404483 9.616237 156 H 11.368353 1.189027 9.413068 157 H 11.545038 2.066735 10.970738 158 H 10.520725 8.707363 12.945040 159 H 10.570578 6.962911 13.358951 160 H 9.429833 7.552299 12.101904 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.122E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.084671 Norm of Displacement of Cartesian Coordinates: 0.074463 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 75 -18979.0491311 -0.0000189 0.000248 0.015631 Step 75 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.188732E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.248370E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.156310E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649537Ha -20.4671274Ha 1.52E-02 31.9m 1 Ef -18978.642147Ha -20.4597367Ha 1.18E-02 32.0m 2 Ef -18978.650313Ha -20.4679033Ha 2.44E-03 32.0m 3 Ef -18978.649665Ha -20.4672549Ha 1.17E-03 32.0m 4 Ef -18978.649578Ha -20.4671680Ha 8.30E-04 32.0m 5 Ef -18978.649540Ha -20.4671297Ha 5.62E-04 32.0m 6 Ef -18978.649538Ha -20.4671276Ha 9.04E-05 32.1m 7 Ef -18978.649558Ha -20.4671479Ha 3.82E-05 32.1m 8 Ef -18978.649562Ha -20.4671520Ha 1.77E-05 32.1m 9 Ef -18978.649563Ha -20.4671533Ha 1.08E-05 32.1m 10 Ef -18978.649565Ha -20.4671546Ha 5.28E-06 32.2m 11 Ef -18978.649566Ha -20.4671557Ha 2.02E-06 32.2m 12 Ef -18978.649566Ha -20.4671562Ha 9.00E-07 32.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16542Ha -4.501eV Energy of Lowest Unoccupied Molecular Orbital: -0.11459Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.786158 18.383532 17.694586 0.000529 0.000417 0.000349 df S 12.841466 18.331092 21.187942 0.000682 0.000254 -0.000285 df Au 16.953851 21.198241 8.757809 -0.000496 -0.001236 -0.000254 df S 15.085590 23.240250 5.110485 0.000505 0.000180 0.000476 df Au 18.013617 24.349201 13.234495 -0.000053 -0.000176 0.000098 df Au 22.287607 27.279592 14.658655 -0.001528 -0.002280 0.001339 df Au 13.049816 25.760129 11.734682 0.002214 -0.002568 -0.001186 df Au 14.543939 15.389934 13.194867 -0.000318 0.000183 0.000118 df Au 9.844274 17.687509 14.434371 0.002700 0.000738 0.001530 df Au 15.928191 10.384657 11.774310 0.001700 0.003802 -0.001303 df Au 23.250827 22.413520 13.366999 0.000302 -0.000160 -0.000051 df Au 26.019362 20.063552 17.126659 0.003187 0.000672 0.001413 df Au 21.594890 25.568535 9.546314 0.001712 0.002626 -0.001407 df Au 27.813568 20.550492 12.014647 -0.003688 -0.000697 -0.001536 df Au 13.626629 20.904749 13.226415 0.000062 -0.000107 -0.000305 df S 6.802393 14.639064 15.909395 -0.000137 -0.000354 0.000010 df S 31.614549 18.611637 10.450822 0.000010 -0.000278 -0.000197 df Au 24.086857 16.915237 13.357544 -0.000017 0.000030 0.000173 df Au 19.886248 21.766554 17.762286 0.000506 -0.000782 0.000344 df S 21.186043 24.339558 21.314958 -0.000209 -0.000218 -0.000423 df Au 21.967437 19.409567 8.827020 -0.000669 0.001083 -0.000429 df S 24.803272 20.150480 5.307968 0.000152 -0.000531 0.000155 df Au 24.415906 11.715788 14.711206 -0.001568 0.002105 0.001173 df S 20.497798 28.283050 6.034908 0.000328 0.000162 -0.000080 df S 21.214693 31.393969 16.246719 -0.000295 0.000115 0.000130 df Au 19.778405 13.363667 13.316841 0.000240 -0.000077 -0.000006 df S 28.488229 10.592980 16.373060 0.000385 -0.000002 -0.000027 df Au 23.469123 13.270686 9.594975 0.001511 -0.002529 -0.001135 df S 26.370218 12.946074 6.074757 0.000288 -0.000065 -0.000162 df S 28.370688 18.381738 20.655758 0.000232 0.000081 -0.000156 df Au 16.223612 12.071195 16.933474 -0.001460 -0.003432 0.001271 df S 13.500004 10.925653 20.412071 0.000114 -0.000358 0.000124 df S 12.420916 8.035753 10.060609 -0.000576 -0.000260 -0.000202 df S 12.825936 30.021481 10.160844 0.000009 0.000036 -0.000060 df Au 20.763788 16.528007 17.785492 -0.001188 -0.000074 0.000431 df S 22.221215 14.091159 21.375121 0.000079 0.000171 -0.000384 df Au 17.902555 15.971174 8.752805 0.001054 0.000440 -0.000689 df S 17.261264 13.157733 5.196693 -0.000760 -0.000185 0.000364 df Au 14.211339 24.590068 16.899765 -0.002254 0.002391 0.001154 df Au 11.851351 17.831285 9.377215 -0.003106 -0.000703 -0.001469 df S 10.204309 15.513093 5.812844 -0.000151 0.000087 0.000107 df S 14.377779 27.525984 20.387386 0.000001 0.000323 0.000070 df Au 10.162096 12.749300 18.115426 0.000162 0.000377 -0.000222 df Au 11.288609 11.788027 7.974444 0.000596 0.000244 0.000243 df Au 17.770858 29.465891 18.279295 0.000220 -0.000353 -0.000165 df Au 16.677149 29.162826 8.124631 -0.000192 -0.000042 0.000148 df Au 28.434317 14.499076 18.492642 -0.000421 0.000091 -0.000021 df Au 28.990504 15.760102 8.292022 -0.000345 0.000305 0.000218 df Au 19.565942 9.957705 7.250379 -0.000065 0.000156 -0.000042 df S 22.013082 6.668860 9.008224 0.000253 -0.000047 -0.000246 df Au 20.829561 7.055837 13.283635 -0.000002 -0.000116 0.000065 df Au 21.079067 10.315673 19.327390 0.000850 -0.000370 0.000442 df S 19.756615 6.450254 17.560932 -0.000503 0.000173 0.000150 df Au 26.454635 23.745187 7.338252 0.000378 -0.000128 -0.000094 df S 28.071010 27.500520 9.102777 -0.000063 0.000050 0.000105 df Au 28.222080 26.425836 13.414142 -0.000050 0.000193 -0.000113 df Au 25.082667 25.215061 19.367488 -0.000264 0.001251 0.000591 df S 29.161031 25.965090 17.742744 0.000195 -0.000795 -0.000144 df Au 11.084241 22.965322 7.021771 -0.000351 0.000900 -0.000522 df S 6.974062 22.470993 8.656895 0.000371 -0.000500 0.000226 df Au 7.718345 23.176871 12.988889 -0.000301 -0.000271 0.000156 df Au 10.168749 21.199916 19.092488 -0.001253 -0.000592 0.000502 df S 7.504701 24.279039 17.292719 0.000826 0.000407 -0.000334 df Au 18.877348 18.879706 13.262106 -0.000035 0.000320 0.000288 df C 6.763506 15.816357 6.166418 -0.000025 -0.000028 0.000049 df C 13.561992 5.952222 7.530424 0.000187 0.000127 -0.000034 df C 4.863172 16.104010 18.388239 0.000062 0.000242 -0.000066 df C 13.125852 7.493059 20.045078 -0.000044 -0.000039 -0.000061 df C 4.266490 23.423775 18.213215 -0.000068 -0.000007 -0.000077 df C 5.141213 25.245140 7.657782 0.000085 0.000287 0.000079 df C 14.998872 20.737394 2.701388 -0.000008 0.000018 -0.000069 df C 14.421352 20.285416 23.587339 -0.000317 -0.000162 -0.000095 df C 11.628523 29.571747 19.819544 -0.000094 -0.000237 0.000000 df C 23.378566 32.231647 18.829894 0.000149 0.000023 0.000023 df C 22.478874 31.085363 6.560507 -0.000145 -0.000116 0.000110 df C 10.499904 30.187009 7.590389 -0.000033 -0.000231 0.000255 df C 22.722963 21.476855 2.862183 0.000190 0.000000 0.000184 df C 31.411936 27.674888 8.178261 -0.000106 0.000133 0.000041 df C 30.053242 29.169126 18.744549 -0.000056 0.000126 -0.000110 df C 22.015507 22.005449 23.751066 0.000026 0.000199 -0.000220 df C 31.548834 19.710226 20.214279 0.000014 0.000075 0.000056 df C 28.063889 8.232135 18.881564 -0.000063 -0.000010 0.000095 df C 27.832266 9.823538 6.476237 -0.000011 -0.000023 -0.000021 df C 32.982034 20.596465 7.954155 0.000067 -0.000074 0.000168 df C 19.481179 14.351794 2.801987 0.000075 0.000105 -0.000319 df C 20.528313 3.695908 7.999290 -0.000116 0.000003 0.000113 df C 22.002428 4.046784 18.671890 0.000013 0.000155 -0.000055 df C 19.694714 14.529919 23.719322 0.000200 -0.000157 -0.000095 df H 5.866435 14.395554 4.950835 0.000012 0.000018 -0.000015 df H 6.240398 17.725530 5.551731 -0.000007 0.000003 -0.000060 df H 6.187940 15.541372 8.136548 0.000011 0.000011 -0.000018 df H 11.944377 5.424119 6.343771 -0.000036 -0.000077 -0.000017 df H 14.336942 4.252919 8.431110 -0.000085 -0.000034 -0.000014 df H 15.018685 6.881398 6.385597 -0.000015 0.000021 -0.000012 df H 6.010676 17.294197 19.638035 0.000018 -0.000146 0.000060 df H 3.951100 14.593869 19.478416 -0.000071 -0.000029 -0.000024 df H 3.412683 17.246396 17.444512 -0.000022 -0.000055 -0.000007 df H 14.878695 6.606764 20.707904 -0.000004 -0.000003 0.000011 df H 12.799576 6.980072 18.065953 0.000011 -0.000001 -0.000010 df H 11.526142 6.890454 21.218803 0.000009 -0.000012 -0.000007 df H 4.134280 23.561189 20.278395 -0.000029 -0.000074 0.000041 df H 3.790642 21.509622 17.600289 0.000035 -0.000027 0.000048 df H 2.983475 24.794107 17.332391 -0.000006 -0.000025 0.000045 df H 3.242463 25.057965 8.471371 -0.000064 -0.000036 0.000019 df H 5.024512 25.214253 5.587634 -0.000159 -0.000099 -0.000006 df H 6.015083 27.005193 8.295890 0.000013 -0.000026 -0.000021 df H 14.357174 18.938537 3.500443 0.000049 -0.000007 0.000013 df H 16.923254 20.545821 1.956701 -0.000008 0.000044 -0.000035 df H 13.719223 21.341279 1.186324 -0.000066 -0.000019 0.000037 df H 15.119177 22.059366 22.778511 0.000121 -0.000034 -0.000005 df H 16.002059 19.168973 24.330551 0.000077 0.000013 -0.000010 df H 13.064169 20.678549 25.105402 0.000029 0.000044 0.000008 df H 11.815661 31.248976 21.026210 -0.000015 0.000064 -0.000013 df H 9.935836 28.496918 20.341653 0.000042 0.000013 0.000016 df H 11.509777 30.130218 17.829656 0.000046 0.000097 0.000016 df H 22.465221 33.681916 19.997447 -0.000014 0.000003 -0.000001 df H 25.094781 33.013554 17.967001 -0.000030 -0.000013 0.000014 df H 23.848381 30.574958 19.984554 -0.000061 0.000007 0.000037 df H 22.479152 31.642316 8.554495 0.000001 0.000001 -0.000003 df H 21.740504 32.627243 5.385981 0.000027 0.000014 -0.000023 df H 24.409132 30.603337 5.978682 -0.000002 0.000040 -0.000053 df H 8.634186 30.434957 8.461766 0.000020 0.000098 -0.000001 df H 10.533315 28.467941 6.432953 0.000072 0.000073 -0.000067 df H 10.938596 31.842794 6.420460 -0.000011 0.000035 -0.000045 df H 21.637796 19.899754 2.066483 -0.000061 0.000010 -0.000001 df H 23.909500 22.327175 1.389214 -0.000010 -0.000049 -0.000047 df H 21.442387 22.900453 3.649736 -0.000038 -0.000021 -0.000017 df H 31.499626 27.807926 6.110698 0.000028 -0.000068 -0.000023 df H 32.461231 26.017278 8.825614 0.000007 -0.000040 -0.000024 df H 32.206650 29.390481 9.031119 0.000033 -0.000026 0.000035 df H 28.667606 30.569223 18.120793 -0.000010 -0.000063 0.000050 df H 31.908066 29.585464 17.914955 0.000006 -0.000025 0.000008 df H 30.187737 29.173532 20.814000 0.000085 -0.000016 0.000022 df H 20.236072 21.324958 24.568943 -0.000005 -0.000024 0.000036 df H 23.133708 22.957303 25.215056 -0.000016 -0.000019 0.000029 df H 23.093308 20.426960 22.954600 -0.000036 -0.000041 0.000002 df H 31.493870 21.683530 20.846119 -0.000010 -0.000014 -0.000024 df H 32.121768 19.641592 18.226069 0.000015 -0.000013 -0.000006 df H 32.869308 18.616893 21.381070 0.000027 -0.000034 -0.000041 df H 27.817002 6.390997 17.959591 0.000028 -0.000031 -0.000019 df H 26.411285 8.668664 20.053970 0.000017 0.000017 -0.000023 df H 29.780745 8.202253 20.044267 0.000034 -0.000030 -0.000066 df H 28.344206 9.483713 8.453305 0.000055 0.000044 -0.000013 df H 29.519383 9.751829 5.272176 -0.000011 0.000017 -0.000046 df H 26.452305 8.403383 5.863302 0.000011 0.000017 0.000015 df H 34.110641 22.066765 8.884148 -0.000047 0.000042 -0.000009 df H 31.506744 21.461582 6.782067 -0.000012 0.000005 -0.000056 df H 34.220189 19.411917 6.784799 -0.000022 0.000017 -0.000025 df H 21.339972 14.746204 3.625711 0.000012 -0.000026 -0.000002 df H 18.654833 16.084662 2.019630 0.000019 0.000028 0.000053 df H 19.656616 12.921900 1.310823 0.000045 -0.000042 0.000070 df H 18.537898 3.626740 8.547500 0.000024 0.000040 -0.000064 df H 21.568724 2.144718 8.899870 0.000075 -0.000010 -0.000037 df H 20.706681 3.561896 5.937472 0.000062 -0.000044 -0.000038 df H 23.945678 4.538543 18.171517 -0.000034 0.000009 0.000056 df H 21.474967 2.245178 17.790240 -0.000007 -0.000028 0.000014 df H 21.811378 3.904388 20.732138 -0.000084 -0.000095 0.000028 df H 19.886420 16.453106 24.467503 -0.000033 0.000041 0.000017 df H 19.978294 13.155918 25.246684 -0.000014 0.000019 -0.000003 df H 17.822026 14.274275 22.873105 -0.000036 0.000087 -0.000017 df binding energy -20.8667375Ha -567.81306eV -13094.337kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4322452Ha Electrostatic = -1.7127752Ha Exchange-correlation = 7.3719419Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995813Ha ===================== Total DFT-D energy = -18979.0491476Ha Total Energy Binding E Time Iter Ef -18979.049148Ha -20.8667375Ha 32.3m 14 Df binding energy extrapolated to T=0K -20.8667375 Ha -567.81306 eV Evaluating last optimization step: Predicted energy change = -0.122E-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 8.353675 9.728146 9.363571 2 S 6.795411 9.700396 11.212176 3 Au 8.971592 11.217626 4.634433 4 S 7.982951 12.298210 2.704352 5 Au 9.532396 12.885042 7.003393 6 Au 11.794094 14.435738 7.757026 7 Au 6.905665 13.631673 6.209726 8 Au 7.696321 8.144002 6.982423 9 Au 5.209366 9.359827 7.638340 10 Au 8.428836 5.495324 6.230696 11 Au 12.303808 11.860724 7.073511 12 Au 13.768853 10.617175 9.063037 13 Au 11.427523 13.530286 5.051692 14 Au 14.718306 10.874852 6.357877 15 Au 7.210902 11.062317 6.999117 16 S 3.599671 7.746659 8.418889 17 S 16.729699 9.848854 5.530337 18 Au 12.746216 8.951158 7.068508 19 Au 10.523349 11.518364 9.399397 20 S 11.211171 12.879939 11.279390 21 Au 11.624667 10.271100 4.671058 22 S 13.125326 10.663175 2.808856 23 Au 12.920341 6.199728 7.784835 24 S 10.846968 14.966746 3.193536 25 S 11.226332 16.612973 8.597394 26 Au 10.466281 7.071748 7.046969 27 S 15.075322 5.605564 8.664250 28 Au 12.419325 7.022545 5.077442 29 S 13.954518 6.850767 3.214623 30 S 15.013122 9.727197 10.930557 31 Au 8.585166 6.387801 8.960808 32 S 7.143894 5.781607 10.801603 33 S 6.572866 4.252337 5.323845 34 S 6.787193 15.886684 5.376887 35 Au 10.987724 8.746245 9.411677 36 S 11.758961 7.456720 11.311227 37 Au 9.473624 8.451581 4.631785 38 S 9.134267 6.962772 2.749972 39 Au 7.520317 13.012504 8.942970 40 Au 6.271465 9.435910 4.962208 41 S 5.399888 8.209175 3.076025 42 S 7.608393 14.566123 10.788540 43 Au 5.377550 6.746639 9.586271 44 Au 5.973674 6.237955 4.219894 45 Au 9.403933 15.592678 9.672986 46 Au 8.825167 15.432303 4.299369 47 Au 15.046793 7.672580 9.785885 48 Au 15.341114 8.339887 4.387949 49 Au 10.353851 5.269391 3.836735 50 S 11.648822 3.529009 4.766947 51 Au 11.022529 3.733788 7.029397 52 Au 11.154562 5.458819 10.227615 53 S 10.454750 3.413327 9.292845 54 Au 13.999190 12.565412 3.883236 55 S 14.854539 14.552648 4.816982 56 Au 14.934482 13.983950 7.098458 57 Au 13.273176 13.343236 10.248834 58 S 15.431353 13.740134 9.389056 59 Au 5.865527 12.152725 3.715761 60 S 3.690514 11.891137 4.581031 61 Au 4.084372 12.264672 6.873424 62 Au 5.381070 11.218512 10.103309 63 S 3.971317 12.847914 9.150913 64 Au 9.989462 9.990710 7.018004 65 C 3.579093 8.369656 3.263128 66 C 7.176697 3.149780 3.984929 67 C 2.573480 8.521875 9.730637 68 C 6.945902 3.965156 10.607398 69 C 2.257730 12.395328 9.638018 70 C 2.720613 13.359153 4.052324 71 C 7.937061 10.973756 1.429513 72 C 7.631451 10.734580 12.481882 73 C 6.153550 15.648694 10.488051 74 C 12.371404 17.056253 9.964351 75 C 11.895308 16.449666 3.471671 76 C 5.556310 15.974277 4.016661 77 C 12.024474 11.365062 1.514602 78 C 16.622481 14.644920 4.327749 79 C 15.903491 15.435637 9.919188 80 C 11.650105 11.644782 12.568523 81 C 16.694924 10.430202 10.696936 82 C 14.850770 4.356258 9.991693 83 C 14.728201 5.198392 3.427077 84 C 17.453341 10.899180 4.209157 85 C 10.308996 7.594643 1.482748 86 C 10.863115 1.955790 4.233042 87 C 11.643183 2.141466 9.880739 88 C 10.421994 7.688902 12.551725 89 H 3.104384 7.617799 2.619869 90 H 3.302277 9.379946 2.937850 91 H 3.274517 8.224140 4.305676 92 H 6.320692 2.870320 3.356979 93 H 7.586783 2.250548 4.461552 94 H 7.947546 3.641479 3.379112 95 H 3.180713 9.151695 10.392001 96 H 2.090832 7.722743 10.307534 97 H 1.805914 9.126400 9.231238 98 H 7.873466 3.496149 10.958151 99 H 6.773244 3.693695 9.560091 100 H 6.099372 3.646271 11.228507 101 H 2.187767 12.468044 10.730864 102 H 2.005922 11.382402 9.313672 103 H 1.578787 13.120477 9.171906 104 H 1.715838 13.260104 4.482857 105 H 2.658857 13.342808 2.956848 106 H 3.183045 14.290533 4.389996 107 H 7.597489 10.021842 1.852355 108 H 8.955400 10.872380 1.035442 109 H 7.259900 11.293319 0.627776 110 H 8.000724 11.673314 12.053869 111 H 8.467925 10.143784 12.875173 112 H 6.913261 10.942617 13.285207 113 H 6.252579 16.536246 11.126591 114 H 5.257818 15.079919 10.764339 115 H 6.090712 15.944225 9.435047 116 H 11.888083 17.823702 10.582193 117 H 13.279586 17.470020 9.507727 118 H 12.620020 16.179571 10.575371 119 H 11.895455 16.744393 4.526844 120 H 11.504579 17.265594 2.850138 121 H 12.916757 16.194588 3.163782 122 H 4.569015 16.105486 4.477774 123 H 5.573990 15.064586 3.404172 124 H 5.788456 16.850481 3.397561 125 H 11.450229 10.530496 1.093536 126 H 12.652363 11.815032 0.735140 127 H 11.346822 12.118398 1.931357 128 H 16.668884 14.715321 3.233642 129 H 17.177744 13.767751 4.670314 130 H 17.043025 15.552773 4.779062 131 H 15.170244 16.176536 9.589111 132 H 16.885021 15.655953 9.480186 133 H 15.974662 15.437968 11.014294 134 H 10.708468 11.284682 13.001325 135 H 12.241831 12.148482 13.343233 136 H 12.220452 10.809482 12.147051 137 H 16.665838 11.474430 11.031291 138 H 16.998108 10.393883 9.644820 139 H 17.393689 9.851635 11.314375 140 H 14.720123 3.381970 9.503806 141 H 13.976250 4.587260 10.612104 142 H 15.759292 4.340445 10.606969 143 H 14.999108 5.018565 4.473297 144 H 15.620985 5.160446 2.789915 145 H 13.997957 4.446879 3.102726 146 H 18.050574 11.677229 4.701289 147 H 16.672651 11.356980 3.588915 148 H 18.108544 10.272344 3.590361 149 H 11.292627 7.803355 1.918644 150 H 9.871712 8.511637 1.068742 151 H 10.401833 6.837975 0.693658 152 H 9.809833 1.919188 4.523142 153 H 11.413677 1.134936 4.709609 154 H 10.957504 1.884874 3.141975 155 H 12.671507 2.401694 9.615953 156 H 11.364063 1.188097 9.414190 157 H 11.542084 2.066113 10.970975 158 H 10.523440 8.706609 12.947645 159 H 10.572058 6.961812 13.359970 160 H 9.431010 7.553621 12.103926 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.121E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.093652 Norm of Displacement of Cartesian Coordinates: 0.074763 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 76 -18979.0491476 -0.0000165 0.000231 0.015749 Step 76 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.164732E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.231199E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.157491E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649538Ha -20.4671281Ha 1.52E-02 32.4m 1 Ef -18978.642165Ha -20.4597552Ha 1.18E-02 32.4m 2 Ef -18978.650329Ha -20.4679190Ha 2.44E-03 32.4m 3 Ef -18978.649681Ha -20.4672710Ha 1.17E-03 32.4m 4 Ef -18978.649594Ha -20.4671842Ha 8.31E-04 32.4m 5 Ef -18978.649556Ha -20.4671456Ha 5.60E-04 32.5m 6 Ef -18978.649554Ha -20.4671438Ha 9.03E-05 32.5m 7 Ef -18978.649574Ha -20.4671642Ha 3.82E-05 32.5m 8 Ef -18978.649578Ha -20.4671682Ha 1.76E-05 32.5m 9 Ef -18978.649580Ha -20.4671695Ha 1.08E-05 32.5m 10 Ef -18978.649581Ha -20.4671711Ha 4.28E-06 32.6m 11 Ef -18978.649582Ha -20.4671720Ha 1.87E-06 32.6m 12 Ef -18978.649583Ha -20.4671725Ha 8.86E-07 32.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16539Ha -4.500eV Energy of Lowest Unoccupied Molecular Orbital: -0.11461Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.786675 18.381121 17.695868 0.000509 0.000436 0.000317 df S 12.841137 18.333801 21.189256 0.000704 0.000282 -0.000217 df Au 16.955452 21.196128 8.757927 -0.000450 -0.001176 -0.000277 df S 15.087887 23.236157 5.109733 0.000532 0.000145 0.000532 df Au 18.013322 24.347691 13.233162 -0.000121 -0.000192 0.000086 df Au 22.286236 27.279907 14.656950 -0.001515 -0.002278 0.001343 df Au 13.050113 25.759685 11.735142 0.002241 -0.002673 -0.001100 df Au 14.543412 15.387413 13.195386 -0.000302 0.000131 0.000046 df Au 9.844179 17.689820 14.434767 0.002736 0.000836 0.001476 df Au 15.930180 10.382280 11.777629 0.001610 0.003736 -0.001295 df Au 23.250855 22.412347 13.369119 0.000344 -0.000211 0.000020 df Au 26.019644 20.062478 17.127494 0.003150 0.000784 0.001360 df Au 21.596147 25.566730 9.545773 0.001730 0.002685 -0.001455 df Au 27.814249 20.550372 12.016255 -0.003708 -0.000717 -0.001496 df Au 13.628535 20.905095 13.229616 0.000087 -0.000078 -0.000239 df S 6.799884 14.641736 15.909989 -0.000232 -0.000416 -0.000009 df S 31.616871 18.613863 10.452502 0.000019 -0.000291 -0.000120 df Au 24.089022 16.913857 13.355388 0.000030 -0.000028 0.000054 df Au 19.885241 21.766905 17.762750 0.000517 -0.000782 0.000327 df S 21.187023 24.338341 21.316039 -0.000185 -0.000327 -0.000355 df Au 21.968010 19.407538 8.827800 -0.000661 0.001081 -0.000385 df S 24.801302 20.149527 5.305725 0.000090 -0.000504 0.000088 df Au 24.416366 11.714544 14.711512 -0.001570 0.002106 0.001140 df S 20.495534 28.279941 6.035027 0.000318 0.000121 -0.000071 df S 21.213880 31.397414 16.239249 -0.000422 0.000169 0.000041 df Au 19.779720 13.363998 13.319904 0.000347 -0.000040 -0.000011 df S 28.487738 10.591796 16.373165 0.000325 0.000078 -0.000045 df Au 23.469886 13.267506 9.596140 0.001547 -0.002543 -0.001107 df S 26.373808 12.945348 6.078330 0.000357 -0.000098 -0.000100 df S 28.370616 18.378137 20.657178 0.000343 -0.000028 -0.000154 df Au 16.224233 12.070425 16.937369 -0.001445 -0.003509 0.001401 df S 13.496802 10.927217 20.413074 0.000109 -0.000332 0.000088 df S 12.424478 8.035033 10.060362 -0.000548 -0.000175 -0.000180 df S 12.822563 30.022064 10.160177 -0.000119 0.000129 -0.000064 df Au 20.767344 16.529545 17.788575 -0.001126 -0.000103 0.000548 df S 22.221128 14.090647 21.376980 0.000025 0.000236 -0.000414 df Au 17.901841 15.968045 8.755778 0.001016 0.000417 -0.000632 df S 17.262313 13.156088 5.197428 -0.000781 -0.000201 0.000330 df Au 14.212874 24.593547 16.899949 -0.002243 0.002366 0.001110 df Au 11.851113 17.832996 9.379216 -0.003127 -0.000633 -0.001429 df S 10.203999 15.513060 5.814504 -0.000166 0.000130 0.000007 df S 14.379544 27.531291 20.386013 -0.000055 0.000327 0.000089 df Au 10.158955 12.752904 18.118916 0.000208 0.000353 -0.000132 df Au 11.291741 11.786284 7.973179 0.000635 0.000146 0.000256 df Au 17.771335 29.470513 18.274345 0.000278 -0.000307 -0.000180 df Au 16.674907 29.161508 8.124146 -0.000115 -0.000060 0.000099 df Au 28.434178 14.497306 18.493036 -0.000436 0.000143 -0.000011 df Au 28.993255 15.761135 8.293416 -0.000395 0.000274 0.000144 df Au 19.567283 9.955268 7.249639 -0.000052 0.000155 -0.000033 df S 22.014983 6.667249 9.008168 0.000222 -0.000090 -0.000183 df Au 20.828943 7.060782 13.282014 -0.000020 0.000010 0.000022 df Au 21.078589 10.315608 19.327796 0.000843 -0.000362 0.000415 df S 19.754976 6.451454 17.558301 -0.000464 0.000102 0.000066 df Au 26.454583 23.743322 7.336758 0.000413 -0.000090 -0.000055 df S 28.069845 27.498934 9.100948 -0.000096 0.000060 0.000143 df Au 28.221584 26.421386 13.411420 -0.000096 0.000119 -0.000141 df Au 25.082557 25.213380 19.365329 -0.000235 0.001258 0.000529 df S 29.160906 25.961700 17.740181 0.000178 -0.000772 -0.000142 df Au 11.086319 22.965013 7.020949 -0.000353 0.000898 -0.000497 df S 6.975755 22.472399 8.655363 0.000381 -0.000549 0.000245 df Au 7.722194 23.181301 12.986284 -0.000228 -0.000279 0.000080 df Au 10.170121 21.203374 19.091875 -0.001231 -0.000623 0.000509 df S 7.507771 24.284289 17.290468 0.000780 0.000460 -0.000352 df Au 18.877367 18.877947 13.263833 -0.000094 0.000313 0.000298 df C 6.762884 15.813712 6.171226 -0.000116 -0.000003 0.000014 df C 13.566322 5.949277 7.531890 0.000151 0.000063 -0.000148 df C 4.859398 16.108794 18.386629 0.000108 0.000202 0.000016 df C 13.119529 7.494940 20.044844 -0.000144 -0.000057 -0.000014 df C 4.268263 23.432714 18.211455 -0.000189 -0.000029 -0.000027 df C 5.141485 25.245106 7.652941 0.000181 0.000575 0.000096 df C 14.998499 20.733217 2.700300 -0.000138 -0.000033 -0.000187 df C 14.421634 20.286366 23.589632 -0.000279 -0.000159 -0.000011 df C 11.631394 29.579082 19.820361 -0.000072 -0.000181 -0.000003 df C 23.378855 32.234284 18.822763 0.000176 -0.000016 0.000136 df C 22.477093 31.082725 6.558150 -0.000159 -0.000037 0.000115 df C 10.496318 30.185555 7.589985 0.000035 -0.000068 0.000203 df C 22.721445 21.477643 2.860422 0.000206 0.000037 0.000069 df C 31.410409 27.677791 8.173752 0.000057 0.000079 -0.000055 df C 30.055672 29.164871 18.743012 -0.000017 0.000183 -0.000107 df C 22.015861 22.004864 23.752576 0.000121 0.000267 -0.000114 df C 31.548664 19.706765 20.218639 0.000002 -0.000049 0.000065 df C 28.061773 8.229900 18.880776 0.000011 -0.000065 0.000130 df C 27.835110 9.822853 6.479727 -0.000021 0.000008 -0.000004 df C 32.983816 20.600050 7.955907 0.000164 -0.000084 0.000050 df C 19.482591 14.351852 2.803619 0.000165 0.000078 -0.000349 df C 20.531986 3.691901 8.002867 -0.000150 -0.000116 0.000113 df C 21.997874 4.044902 18.669016 0.000126 0.000145 -0.000016 df C 19.695220 14.530031 23.721821 0.000160 -0.000138 -0.000024 df H 5.865892 14.393976 4.954362 0.000020 -0.000003 -0.000000 df H 6.238958 17.723859 5.560316 0.000030 0.000009 -0.000038 df H 6.189428 15.535084 8.141474 0.000010 -0.000005 -0.000017 df H 11.948010 5.417707 6.348050 -0.000032 -0.000065 0.000043 df H 14.344851 4.252514 8.434204 -0.000058 -0.000033 -0.000020 df H 15.021037 6.878971 6.385000 -0.000001 0.000019 0.000018 df H 6.006025 17.301146 19.634992 -0.000001 -0.000127 0.000012 df H 3.947089 14.599501 19.477666 -0.000087 -0.000029 -0.000065 df H 3.408779 17.249965 17.441424 -0.000041 -0.000044 -0.000000 df H 14.870667 6.606878 20.710091 0.000022 -0.000013 -0.000011 df H 12.796578 6.982568 18.064969 0.000059 -0.000011 -0.000024 df H 11.517319 6.894027 21.215882 0.000013 0.000015 -0.000025 df H 4.139281 23.563100 20.277162 0.000005 -0.000082 0.000019 df H 3.787595 21.521893 17.591999 0.000041 -0.000018 0.000034 df H 2.988381 24.809857 17.336831 0.000029 0.000007 0.000062 df H 3.242117 25.055663 8.464655 -0.000100 -0.000093 -0.000054 df H 5.024822 25.209971 5.582886 -0.000239 -0.000201 0.000005 df H 6.013452 27.006073 8.290298 0.000006 -0.000084 0.000012 df H 14.360098 18.934069 3.501147 0.000124 -0.000001 0.000059 df H 16.922014 20.543129 1.952893 -0.000008 0.000051 -0.000030 df H 13.716450 21.336882 1.187353 -0.000026 0.000008 0.000045 df H 15.120063 22.060373 22.781422 0.000114 -0.000038 -0.000022 df H 16.001627 19.168549 24.332007 0.000046 0.000005 -0.000037 df H 13.064152 20.678842 25.107528 0.000019 0.000023 -0.000010 df H 11.827107 31.260617 21.019372 0.000011 0.000041 -0.000013 df H 9.938855 28.509321 20.353654 0.000012 -0.000002 0.000016 df H 11.505120 30.129640 17.828695 0.000040 0.000089 0.000019 df H 22.466951 33.686348 19.989156 -0.000008 0.000009 -0.000014 df H 25.096159 33.013670 17.959576 -0.000013 0.000005 0.000007 df H 23.846398 30.577585 19.978163 -0.000062 0.000017 0.000021 df H 22.481326 31.638287 8.552528 0.000035 -0.000031 0.000008 df H 21.736052 32.624617 5.385416 0.000027 -0.000012 -0.000036 df H 24.406321 30.601225 5.972431 0.000012 0.000041 -0.000055 df H 8.630186 30.429372 8.461806 -0.000001 0.000026 0.000001 df H 10.531312 28.466368 6.432630 0.000027 0.000033 -0.000044 df H 10.932135 31.842149 6.420441 -0.000015 0.000003 -0.000017 df H 21.642859 19.899790 2.057488 -0.000043 0.000015 0.000020 df H 23.907781 22.336828 1.392608 -0.000015 -0.000065 -0.000036 df H 21.435154 22.894065 3.651439 -0.000036 -0.000056 0.000027 df H 31.495715 27.805269 6.105970 -0.000016 -0.000034 0.000023 df H 32.464042 26.025141 8.826497 -0.000016 -0.000012 0.000008 df H 32.200002 29.398382 9.021184 -0.000010 -0.000035 0.000014 df H 28.670220 30.566031 18.121286 -0.000023 -0.000073 0.000065 df H 31.910284 29.580233 17.912607 0.000001 -0.000046 0.000022 df H 30.191539 29.167269 20.812352 0.000086 -0.000031 0.000009 df H 20.235682 21.323601 24.568150 -0.000004 -0.000041 -0.000012 df H 23.132024 22.957182 25.217615 -0.000066 -0.000005 0.000012 df H 23.093732 20.426390 22.956253 -0.000102 -0.000055 -0.000033 df H 31.493217 21.680069 20.850919 0.000003 0.000027 -0.000033 df H 32.123106 19.639598 18.230828 -0.000001 0.000029 -0.000008 df H 32.868029 18.613410 21.386501 -0.000010 -0.000015 -0.000022 df H 27.809934 6.390323 17.957394 -0.000011 0.000005 -0.000021 df H 26.410542 8.668653 20.054358 -0.000004 0.000014 -0.000035 df H 29.779427 8.196137 20.042070 0.000025 -0.000024 -0.000065 df H 28.344147 9.481257 8.457216 0.000038 0.000034 -0.000018 df H 29.523852 9.751446 5.277968 -0.000015 0.000011 -0.000045 df H 26.455604 8.403628 5.863563 0.000007 0.000036 -0.000010 df H 34.112666 22.069919 8.886344 -0.000073 0.000071 -0.000005 df H 31.507685 21.466431 6.785882 -0.000010 0.000028 -0.000018 df H 34.220750 19.415628 6.785383 -0.000054 0.000012 0.000008 df H 21.340024 14.749132 3.628864 -0.000016 0.000001 0.000025 df H 18.654518 16.083479 2.020353 0.000011 0.000022 0.000048 df H 19.659729 12.921807 1.312914 -0.000006 -0.000032 0.000070 df H 18.542896 3.620444 8.555261 0.000046 0.000054 -0.000052 df H 21.576894 2.142899 8.901670 0.000089 0.000028 -0.000062 df H 20.706554 3.558199 5.940789 0.000073 -0.000010 -0.000017 df H 23.941521 4.532866 18.166744 -0.000054 0.000009 0.000026 df H 21.465686 2.243964 17.788820 -0.000044 -0.000028 0.000037 df H 21.806714 3.903814 20.729275 -0.000142 -0.000101 0.000007 df H 19.888714 16.452720 24.470536 -0.000016 0.000011 -0.000002 df H 19.978677 13.155223 25.248401 0.000008 0.000030 -0.000013 df H 17.822399 14.276005 22.875469 -0.000021 0.000095 -0.000040 df binding energy -20.8667540Ha -567.81351eV -13094.347kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4163010Ha Electrostatic = -1.7281970Ha Exchange-correlation = 7.3714033Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995815Ha ===================== Total DFT-D energy = -18979.0491640Ha Total Energy Binding E Time Iter Ef -18979.049164Ha -20.8667540Ha 32.7m 14 Df binding energy extrapolated to T=0K -20.8667540 Ha -567.81351 eV Evaluating last optimization step: Predicted energy change = -0.121E-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 8.353948 9.726870 9.364250 2 S 6.795237 9.701830 11.212871 3 Au 8.972439 11.216508 4.634495 4 S 7.984166 12.296045 2.703954 5 Au 9.532239 12.884243 7.002688 6 Au 11.793368 14.435905 7.756124 7 Au 6.905822 13.631438 6.209970 8 Au 7.696042 8.142668 6.982698 9 Au 5.209315 9.361049 7.638550 10 Au 8.429888 5.494066 6.232453 11 Au 12.303823 11.860103 7.074633 12 Au 13.769003 10.616606 9.063479 13 Au 11.428189 13.529331 5.051406 14 Au 14.718667 10.874789 6.358728 15 Au 7.211910 11.062500 7.000811 16 S 3.598344 7.748073 8.419203 17 S 16.730928 9.850032 5.531226 18 Au 12.747361 8.950428 7.067367 19 Au 10.522817 11.518550 9.399642 20 S 11.211690 12.879295 11.279962 21 Au 11.624970 10.270027 4.671470 22 S 13.124284 10.662670 2.807669 23 Au 12.920585 6.199070 7.784997 24 S 10.845770 14.965100 3.193599 25 S 11.225902 16.614796 8.593441 26 Au 10.466977 7.071923 7.048589 27 S 15.075062 5.604937 8.664306 28 Au 12.419729 7.020862 5.078058 29 S 13.956418 6.850383 3.216514 30 S 15.013083 9.725291 10.931308 31 Au 8.585495 6.387394 8.962869 32 S 7.142200 5.782434 10.802133 33 S 6.574751 4.251956 5.323714 34 S 6.785408 15.886992 5.376534 35 Au 10.989605 8.747058 9.413309 36 S 11.758915 7.456449 11.312211 37 Au 9.473246 8.449926 4.633358 38 S 9.134823 6.961902 2.750360 39 Au 7.521129 13.014345 8.943068 40 Au 6.271339 9.436815 4.963267 41 S 5.399724 8.209158 3.076903 42 S 7.609327 14.568932 10.787814 43 Au 5.375888 6.748546 9.588118 44 Au 5.975332 6.237033 4.219225 45 Au 9.404186 15.595124 9.670367 46 Au 8.823981 15.431606 4.299113 47 Au 15.046719 7.671644 9.786093 48 Au 15.342570 8.340434 4.388687 49 Au 10.354560 5.268101 3.836344 50 S 11.649827 3.528156 4.766917 51 Au 11.022202 3.736405 7.028539 52 Au 11.154309 5.458785 10.227829 53 S 10.453883 3.413963 9.291453 54 Au 13.999162 12.564425 3.882445 55 S 14.853922 14.551809 4.816014 56 Au 14.934219 13.981596 7.097018 57 Au 13.273118 13.342346 10.247691 58 S 15.431287 13.738340 9.387700 59 Au 5.866627 12.152561 3.715326 60 S 3.691411 11.891881 4.580221 61 Au 4.086409 12.267016 6.872046 62 Au 5.381796 11.220342 10.102985 63 S 3.972941 12.850692 9.149722 64 Au 9.989473 9.989779 7.018918 65 C 3.578764 8.368256 3.265672 66 C 7.178989 3.148222 3.985704 67 C 2.571483 8.524407 9.729785 68 C 6.942556 3.966152 10.607274 69 C 2.258668 12.400058 9.637087 70 C 2.720757 13.359135 4.049762 71 C 7.936864 10.971546 1.428937 72 C 7.631600 10.735083 12.483096 73 C 6.155069 15.652576 10.488483 74 C 12.371557 17.057649 9.960577 75 C 11.894365 16.448270 3.470424 76 C 5.554412 15.973508 4.016447 77 C 12.023671 11.365479 1.513670 78 C 16.621673 14.646456 4.325363 79 C 15.904777 15.433385 9.918375 80 C 11.650292 11.644473 12.569322 81 C 16.694834 10.428371 10.699243 82 C 14.849651 4.355075 9.991276 83 C 14.729706 5.198030 3.428924 84 C 17.454284 10.901077 4.210085 85 C 10.309743 7.594673 1.483611 86 C 10.865059 1.953670 4.234935 87 C 11.640773 2.140470 9.879218 88 C 10.422262 7.688961 12.553047 89 H 3.104096 7.616964 2.621735 90 H 3.301514 9.379063 2.942392 91 H 3.275304 8.220813 4.308283 92 H 6.322615 2.866927 3.359243 93 H 7.590968 2.250333 4.463189 94 H 7.948791 3.640195 3.378796 95 H 3.178252 9.155372 10.390390 96 H 2.088710 7.725723 10.307137 97 H 1.803848 9.128288 9.229604 98 H 7.869218 3.496209 10.959308 99 H 6.771658 3.695016 9.559570 100 H 6.094703 3.648162 11.226961 101 H 2.190413 12.469056 10.730212 102 H 2.004309 11.388895 9.309285 103 H 1.581383 13.128811 9.174256 104 H 1.715655 13.258886 4.479302 105 H 2.659021 13.340542 2.954336 106 H 3.182182 14.290998 4.387037 107 H 7.599037 10.019478 1.852727 108 H 8.954744 10.870956 1.033426 109 H 7.258433 11.290992 0.628320 110 H 8.001193 11.673847 12.055409 111 H 8.467696 10.143559 12.875944 112 H 6.913251 10.942772 13.286332 113 H 6.258635 16.542406 11.122973 114 H 5.259415 15.086483 10.770690 115 H 6.088247 15.943919 9.434539 116 H 11.888999 17.826048 10.577806 117 H 13.280315 17.470082 9.503798 118 H 12.618970 16.180961 10.571989 119 H 11.896605 16.742261 4.525803 120 H 11.502223 17.264204 2.849840 121 H 12.915269 16.193471 3.160475 122 H 4.566898 16.102530 4.477795 123 H 5.572930 15.063753 3.404001 124 H 5.785037 16.850140 3.397551 125 H 11.452908 10.530515 1.088776 126 H 12.651453 11.820140 0.736936 127 H 11.342995 12.115018 1.932258 128 H 16.666815 14.713915 3.231140 129 H 17.179231 13.771912 4.670781 130 H 17.039507 15.556954 4.773805 131 H 15.171627 16.174847 9.589372 132 H 16.886195 15.653185 9.478944 133 H 15.976674 15.434654 11.013422 134 H 10.708262 11.283964 13.000905 135 H 12.240940 12.148418 13.344587 136 H 12.220677 10.809180 12.147926 137 H 16.665493 11.472598 11.033831 138 H 16.998816 10.392828 9.647338 139 H 17.393012 9.849792 11.317249 140 H 14.716383 3.381613 9.502644 141 H 13.975857 4.587254 10.612309 142 H 15.758594 4.337209 10.605807 143 H 14.999077 5.017265 4.475366 144 H 15.623350 5.160243 2.792980 145 H 13.999703 4.447009 3.102864 146 H 18.051646 11.678898 4.702451 147 H 16.673149 11.359546 3.590934 148 H 18.108841 10.274308 3.590670 149 H 11.292654 7.804905 1.920312 150 H 9.871546 8.511011 1.069125 151 H 10.403481 6.837926 0.694764 152 H 9.812478 1.915856 4.527249 153 H 11.418001 1.133974 4.710561 154 H 10.957437 1.882918 3.143730 155 H 12.669307 2.398689 9.613427 156 H 11.359152 1.187455 9.413438 157 H 11.539616 2.065809 10.969460 158 H 10.524654 8.706404 12.949250 159 H 10.572260 6.961444 13.360878 160 H 9.431208 7.554536 12.105177 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.134E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105817 Norm of Displacement of Cartesian Coordinates: 0.079267 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 77 -18979.0491640 -0.0000165 0.000279 0.015474 Step 77 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.164721E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.279135E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.154744E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649476Ha -20.4670663Ha 1.52E-02 32.8m 1 Ef -18978.642148Ha -20.4597375Ha 1.18E-02 32.8m 2 Ef -18978.650306Ha -20.4678964Ha 2.44E-03 32.8m 3 Ef -18978.649661Ha -20.4672510Ha 1.17E-03 32.8m 4 Ef -18978.649574Ha -20.4671639Ha 8.31E-04 32.9m 5 Ef -18978.649535Ha -20.4671253Ha 5.59E-04 32.9m 6 Ef -18978.649534Ha -20.4671240Ha 9.03E-05 32.9m 7 Ef -18978.649554Ha -20.4671443Ha 3.83E-05 32.9m 8 Ef -18978.649558Ha -20.4671484Ha 1.77E-05 32.9m 9 Ef -18978.649560Ha -20.4671497Ha 1.08E-05 33.0m 10 Ef -18978.649561Ha -20.4671509Ha 5.72E-06 33.0m 11 Ef -18978.649562Ha -20.4671521Ha 2.08E-06 33.0m 12 Ef -18978.649563Ha -20.4671526Ha 9.06E-07 33.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16536Ha -4.500eV Energy of Lowest Unoccupied Molecular Orbital: -0.11463Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.786258 18.377868 17.696272 0.000465 0.000442 0.000262 df S 12.840110 18.335640 21.189902 0.000662 0.000273 -0.000201 df Au 16.956726 21.193278 8.757160 -0.000410 -0.001110 -0.000328 df S 15.090601 23.230740 5.107655 0.000561 0.000109 0.000574 df Au 18.013266 24.346033 13.230948 -0.000166 -0.000182 0.000075 df Au 22.285221 27.279448 14.654618 -0.001508 -0.002297 0.001330 df Au 13.051317 25.758464 11.733542 0.002280 -0.002786 -0.001025 df Au 14.542340 15.384614 13.195470 -0.000240 0.000055 -0.000013 df Au 9.842991 17.692160 14.434396 0.002746 0.000934 0.001425 df Au 15.931313 10.380345 11.780978 0.001488 0.003682 -0.001295 df Au 23.250409 22.410364 13.371569 0.000353 -0.000233 0.000092 df Au 26.020231 20.060919 17.128506 0.003111 0.000892 0.001302 df Au 21.597570 25.563465 9.545201 0.001727 0.002734 -0.001478 df Au 27.814597 20.549710 12.017774 -0.003733 -0.000740 -0.001476 df Au 13.630012 20.904928 13.232369 0.000105 -0.000062 -0.000146 df S 6.796976 14.644803 15.911308 -0.000291 -0.000466 -0.000006 df S 31.620109 18.616947 10.454780 0.000054 -0.000306 -0.000017 df Au 24.090792 16.912480 13.353208 0.000069 -0.000114 -0.000080 df Au 19.883375 21.767081 17.762509 0.000540 -0.000780 0.000292 df S 21.188067 24.336888 21.316103 -0.000198 -0.000377 -0.000337 df Au 21.968220 19.404666 8.828521 -0.000656 0.001067 -0.000329 df S 24.799664 20.148837 5.304064 0.000096 -0.000465 0.000077 df Au 24.416367 11.714359 14.712296 -0.001547 0.002124 0.001125 df S 20.493608 28.274857 6.034827 0.000235 0.000063 -0.000015 df S 21.213657 31.399507 16.232472 -0.000473 0.000231 -0.000018 df Au 19.780071 13.364322 13.323194 0.000412 0.000011 -0.000028 df S 28.486749 10.591418 16.372960 0.000243 0.000167 -0.000033 df Au 23.469491 13.264940 9.597643 0.001609 -0.002552 -0.001071 df S 26.376397 12.946306 6.082842 0.000397 -0.000113 -0.000032 df S 28.371278 18.374647 20.659007 0.000478 -0.000144 -0.000142 df Au 16.223991 12.070726 16.941435 -0.001438 -0.003574 0.001513 df S 13.493044 10.931204 20.414806 0.000040 -0.000283 0.000016 df S 12.428022 8.034598 10.060675 -0.000461 -0.000058 -0.000174 df S 12.819835 30.021929 10.157012 -0.000212 0.000211 -0.000057 df Au 20.770770 16.531384 17.791144 -0.001058 -0.000125 0.000656 df S 22.220275 14.090212 21.378290 0.000014 0.000281 -0.000488 df Au 17.900751 15.964039 8.758939 0.000982 0.000389 -0.000559 df S 17.263640 13.153362 5.198417 -0.000729 -0.000209 0.000253 df Au 14.215246 24.596712 16.898998 -0.002196 0.002362 0.001069 df Au 11.850000 17.833966 9.380915 -0.003153 -0.000553 -0.001348 df S 10.202393 15.511610 5.815602 -0.000188 0.000103 -0.000129 df S 14.381325 27.534514 20.384578 -0.000117 0.000305 0.000094 df Au 10.155684 12.757117 18.122247 0.000281 0.000320 -0.000042 df Au 11.293521 11.784493 7.972868 0.000655 0.000071 0.000282 df Au 17.771463 29.473466 18.269081 0.000300 -0.000281 -0.000194 df Au 16.673631 29.158968 8.122559 -0.000007 -0.000089 0.000033 df Au 28.434158 14.495848 18.493417 -0.000460 0.000171 -0.000021 df Au 28.995896 15.763255 8.295701 -0.000458 0.000238 0.000068 df Au 19.568363 9.951622 7.249075 -0.000031 0.000106 -0.000009 df S 22.016061 6.665401 9.009125 0.000120 -0.000115 -0.000049 df Au 20.827837 7.067142 13.280431 -0.000029 0.000146 -0.000027 df Au 21.077770 10.315620 19.327559 0.000833 -0.000373 0.000374 df S 19.753473 6.453019 17.554864 -0.000403 0.000070 -0.000090 df Au 26.455039 23.741129 7.335750 0.000442 -0.000053 -0.000018 df S 28.069065 27.496699 9.099215 -0.000164 0.000044 0.000163 df Au 28.221429 26.416810 13.408936 -0.000126 0.000029 -0.000139 df Au 25.083038 25.211985 19.363053 -0.000146 0.001277 0.000462 df S 29.160722 25.959463 17.737620 0.000118 -0.000716 -0.000163 df Au 11.088815 22.963942 7.018630 -0.000353 0.000879 -0.000485 df S 6.978340 22.474540 8.653676 0.000363 -0.000499 0.000266 df Au 7.728698 23.185496 12.983432 -0.000113 -0.000284 -0.000013 df Au 10.171140 21.206241 19.091194 -0.001186 -0.000668 0.000537 df S 7.510600 24.288998 17.288069 0.000672 0.000499 -0.000363 df Au 18.876704 18.875555 13.265117 -0.000151 0.000273 0.000313 df C 6.761373 15.810753 6.177266 -0.000159 0.000020 -0.000033 df C 13.570024 5.947273 7.533343 0.000052 -0.000040 -0.000202 df C 4.856511 16.114805 18.386153 0.000096 0.000076 0.000074 df C 13.114785 7.498936 20.047395 -0.000192 -0.000049 0.000027 df C 4.269797 23.440944 18.208318 -0.000249 -0.000055 0.000050 df C 5.143273 25.245946 7.649313 0.000174 0.000647 0.000084 df C 14.998278 20.726837 2.699197 -0.000224 -0.000061 -0.000234 df C 14.421420 20.287157 23.591155 -0.000148 -0.000114 0.000068 df C 11.633869 29.584272 19.822863 -0.000017 -0.000056 0.000001 df C 23.379266 32.234799 18.816466 0.000154 -0.000049 0.000208 df C 22.476456 31.077961 6.554540 -0.000116 0.000047 0.000067 df C 10.494711 30.183433 7.585517 0.000108 0.000135 0.000089 df C 22.720498 21.480005 2.859296 0.000153 0.000033 -0.000064 df C 31.409493 27.680143 8.170088 0.000202 -0.000010 -0.000126 df C 30.057454 29.161801 18.741207 0.000029 0.000175 -0.000066 df C 22.017043 22.003995 23.753414 0.000164 0.000255 0.000012 df C 31.548825 19.704105 20.223062 -0.000022 -0.000155 0.000050 df C 28.059176 8.227878 18.878810 0.000084 -0.000112 0.000109 df C 27.835940 9.823398 6.484568 -0.000034 0.000057 0.000011 df C 32.984944 20.605763 7.958299 0.000191 -0.000043 -0.000085 df C 19.483590 14.351602 2.806216 0.000208 0.000029 -0.000248 df C 20.534667 3.687562 8.008689 -0.000108 -0.000189 0.000059 df C 21.994524 4.043520 18.663693 0.000170 0.000070 0.000024 df C 19.693626 14.530493 23.722732 0.000072 -0.000063 0.000040 df H 5.863080 14.392202 4.959981 0.000021 -0.000023 0.000016 df H 6.236516 17.721923 5.570407 0.000054 0.000011 -0.000004 df H 6.191079 15.529058 8.148038 0.000007 -0.000010 -0.000009 df H 11.951012 5.412536 6.352262 -0.000008 -0.000019 0.000079 df H 14.353417 4.253312 8.436575 -0.000000 -0.000011 -0.000027 df H 15.022117 6.877988 6.383896 0.000011 0.000015 0.000029 df H 6.002704 17.311378 19.630913 -0.000017 -0.000070 -0.000031 df H 3.945719 14.607142 19.480494 -0.000070 -0.000022 -0.000091 df H 3.404964 17.253861 17.439624 -0.000029 0.000001 0.000004 df H 14.864563 6.610417 20.715778 0.000038 -0.000021 -0.000026 df H 12.795323 6.985849 18.067092 0.000094 -0.000023 -0.000035 df H 11.510299 6.899312 21.215905 0.000008 0.000032 -0.000042 df H 4.143558 23.563539 20.274526 0.000041 -0.000076 -0.000005 df H 3.783752 21.534013 17.581050 0.000028 -0.000012 -0.000001 df H 2.993311 24.825331 17.340183 0.000054 0.000038 0.000073 df H 3.243321 25.054788 8.459043 -0.000085 -0.000109 -0.000079 df H 5.028518 25.209837 5.579265 -0.000245 -0.000240 0.000028 df H 6.013446 27.007309 8.287591 0.000005 -0.000117 0.000028 df H 14.361138 18.928066 3.501773 0.000162 0.000003 0.000082 df H 16.921066 20.536583 1.949887 -0.000009 0.000058 -0.000030 df H 13.714888 21.330357 1.187440 0.000001 0.000024 0.000051 df H 15.118099 22.062234 22.783886 0.000071 -0.000030 -0.000033 df H 16.001507 19.168843 24.332207 -0.000004 -0.000012 -0.000039 df H 13.063618 20.677250 25.109352 0.000004 -0.000003 -0.000030 df H 11.838992 31.270208 21.013669 0.000025 -0.000012 0.000004 df H 9.942040 28.519597 20.369049 -0.000023 -0.000019 0.000001 df H 11.497872 30.125655 17.829310 0.000019 0.000047 0.000017 df H 22.468535 33.687552 19.982889 -0.000001 0.000016 -0.000021 df H 25.097292 33.012821 17.953279 0.000009 0.000011 0.000000 df H 23.845744 30.577569 19.971438 -0.000048 0.000021 0.000002 df H 22.484346 31.632778 8.549148 0.000058 -0.000049 0.000022 df H 21.732898 32.619856 5.383506 0.000010 -0.000025 -0.000022 df H 24.404582 30.596166 5.965572 0.000017 0.000030 -0.000035 df H 8.627782 30.423691 8.456816 -0.000028 -0.000064 0.000005 df H 10.531183 28.463472 6.429222 -0.000032 -0.000022 -0.000002 df H 10.928891 31.840364 6.416236 -0.000018 -0.000028 0.000024 df H 21.648761 19.902018 2.047754 -0.000018 0.000023 0.000038 df H 23.907284 22.348941 1.397723 -0.000014 -0.000047 -0.000009 df H 21.428786 22.889482 3.653760 -0.000017 -0.000054 0.000055 df H 31.493167 27.801121 6.102038 -0.000047 0.000009 0.000056 df H 32.467926 26.033266 8.829430 -0.000029 0.000015 0.000041 df H 32.193246 29.406528 9.011163 -0.000044 -0.000028 -0.000015 df H 28.673137 30.564308 18.119784 -0.000028 -0.000060 0.000064 df H 31.912420 29.576075 17.911108 -0.000011 -0.000044 0.000014 df H 30.192775 29.162995 20.810526 0.000070 -0.000046 -0.000003 df H 20.236495 21.321833 24.567318 -0.000003 -0.000044 -0.000049 df H 23.131603 22.957366 25.218871 -0.000083 0.000007 -0.000009 df H 23.095949 20.426069 22.957449 -0.000125 -0.000052 -0.000050 df H 31.492348 21.677393 20.855696 0.000016 0.000055 -0.000027 df H 32.124830 19.638090 18.235690 -0.000017 0.000061 -0.000008 df H 32.867430 18.611445 21.392314 -0.000042 0.000012 0.000007 df H 27.803087 6.390056 17.953511 -0.000053 0.000048 -0.000021 df H 26.409030 8.667955 20.053521 -0.000019 0.000007 -0.000034 df H 29.777178 8.190332 20.039396 0.000009 -0.000014 -0.000048 df H 28.340281 9.479402 8.462826 0.000010 0.000013 -0.000021 df H 29.527388 9.751982 5.286679 -0.000013 0.000003 -0.000037 df H 26.457085 8.405404 5.863945 -0.000001 0.000044 -0.000030 df H 34.115080 22.074253 8.889430 -0.000074 0.000080 0.000002 df H 31.507318 21.474034 6.791732 -0.000001 0.000039 0.000024 df H 34.220246 19.422226 6.785289 -0.000056 0.000009 0.000041 df H 21.339568 14.752930 3.632607 -0.000039 0.000025 0.000040 df H 18.652870 16.081328 2.021504 -0.000006 0.000003 0.000020 df H 19.663389 12.921958 1.315457 -0.000057 -0.000009 0.000040 df H 18.547158 3.613645 8.566409 0.000057 0.000043 -0.000019 df H 21.583883 2.140826 8.906071 0.000071 0.000062 -0.000056 df H 20.704145 3.553648 5.946339 0.000064 0.000036 0.000014 df H 23.938141 4.527825 18.157771 -0.000055 0.000009 0.000008 df H 21.457258 2.243219 17.785361 -0.000061 -0.000012 0.000039 df H 21.805858 3.904463 20.724228 -0.000162 -0.000068 -0.000014 df H 19.888344 16.452849 24.471643 0.000009 -0.000020 -0.000015 df H 19.976492 13.155140 25.248915 0.000015 0.000025 -0.000021 df H 17.821138 14.276972 22.875646 -0.000001 0.000074 -0.000047 df binding energy -20.8667737Ha -567.81405eV -13094.360kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4128994Ha Electrostatic = -1.7316255Ha Exchange-correlation = 7.3714500Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996211Ha ===================== Total DFT-D energy = -18979.0491838Ha Total Energy Binding E Time Iter Ef -18979.049184Ha -20.8667737Ha 33.1m 14 Df binding energy extrapolated to T=0K -20.8667737 Ha -567.81405 eV Evaluating last optimization step: Predicted energy change = -0.134E-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 8.353728 9.725149 9.364464 2 S 6.794693 9.702803 11.213213 3 Au 8.973113 11.215000 4.634089 4 S 7.985602 12.293178 2.702855 5 Au 9.532210 12.883366 7.001516 6 Au 11.792831 14.435662 7.754890 7 Au 6.906459 13.630792 6.209123 8 Au 7.695475 8.141187 6.982742 9 Au 5.208687 9.362288 7.638353 10 Au 8.430488 5.493042 6.234225 11 Au 12.303586 11.859054 7.075930 12 Au 13.769313 10.615781 9.064015 13 Au 11.428942 13.527603 5.051103 14 Au 14.718851 10.874438 6.359532 15 Au 7.212692 11.062412 7.002268 16 S 3.596805 7.749696 8.419902 17 S 16.732641 9.851664 5.532431 18 Au 12.748298 8.949699 7.066213 19 Au 10.521829 11.518643 9.399515 20 S 11.212242 12.878526 11.279996 21 Au 11.625082 10.268507 4.671852 22 S 13.123417 10.662306 2.806790 23 Au 12.920585 6.198972 7.785412 24 S 10.844750 14.962410 3.193493 25 S 11.225784 16.615904 8.589854 26 Au 10.467163 7.072095 7.050331 27 S 15.074538 5.604737 8.664197 28 Au 12.419520 7.019504 5.078854 29 S 13.957788 6.850890 3.218901 30 S 15.013434 9.723444 10.932276 31 Au 8.585366 6.387553 8.965021 32 S 7.140211 5.784544 10.803050 33 S 6.576626 4.251726 5.323880 34 S 6.783964 15.886921 5.374859 35 Au 10.991418 8.748032 9.414668 36 S 11.758463 7.456219 11.312904 37 Au 9.472670 8.447806 4.635031 38 S 9.135525 6.960459 2.750884 39 Au 7.522384 13.016020 8.942565 40 Au 6.270750 9.437328 4.964166 41 S 5.398874 8.208390 3.077484 42 S 7.610270 14.570637 10.787054 43 Au 5.374156 6.750775 9.589880 44 Au 5.976274 6.236085 4.219060 45 Au 9.404253 15.596687 9.667581 46 Au 8.823306 15.430261 4.298273 47 Au 15.046709 7.670872 9.786295 48 Au 15.343967 8.341556 4.389896 49 Au 10.355132 5.266172 3.836045 50 S 11.650398 3.527178 4.767423 51 Au 11.021617 3.739770 7.027701 52 Au 11.153876 5.458791 10.227704 53 S 10.453088 3.414791 9.289634 54 Au 13.999404 12.563264 3.881912 55 S 14.853510 14.550627 4.815097 56 Au 14.934137 13.979174 7.095703 57 Au 13.273372 13.341608 10.246486 58 S 15.431189 13.737156 9.386344 59 Au 5.867948 12.151995 3.714099 60 S 3.692779 11.893015 4.579328 61 Au 4.089851 12.269236 6.870536 62 Au 5.382335 11.221860 10.102625 63 S 3.974438 12.853184 9.148452 64 Au 9.989121 9.988514 7.019598 65 C 3.577964 8.366690 3.268868 66 C 7.180948 3.147161 3.986474 67 C 2.569955 8.527588 9.729533 68 C 6.940045 3.968266 10.608624 69 C 2.259479 12.404413 9.635427 70 C 2.721703 13.359579 4.047842 71 C 7.936747 10.968170 1.428354 72 C 7.631487 10.735501 12.483902 73 C 6.156379 15.655323 10.489807 74 C 12.371775 17.057921 9.957245 75 C 11.894028 16.445749 3.468513 76 C 5.553562 15.972385 4.014082 77 C 12.023170 11.366729 1.513074 78 C 16.621188 14.647701 4.323424 79 C 15.905720 15.431761 9.917419 80 C 11.650918 11.644013 12.569765 81 C 16.694919 10.426963 10.701583 82 C 14.848277 4.354005 9.990236 83 C 14.730145 5.198318 3.431485 84 C 17.454881 10.904100 4.211351 85 C 10.310272 7.594541 1.484985 86 C 10.866478 1.951374 4.238016 87 C 11.639001 2.139739 9.876401 88 C 10.421418 7.689206 12.553529 89 H 3.102609 7.616026 2.624709 90 H 3.300222 9.378038 2.947732 91 H 3.276178 8.217623 4.311756 92 H 6.324203 2.864191 3.361473 93 H 7.595501 2.250756 4.464443 94 H 7.949362 3.639675 3.378212 95 H 3.176494 9.160787 10.388232 96 H 2.087985 7.729767 10.308634 97 H 1.801829 9.130350 9.228651 98 H 7.865988 3.498082 10.962318 99 H 6.770993 3.696752 9.560693 100 H 6.090988 3.650959 11.226973 101 H 2.192677 12.469288 10.728817 102 H 2.002275 11.395309 9.303491 103 H 1.583992 13.136999 9.176030 104 H 1.716291 13.258423 4.476333 105 H 2.660977 13.340471 2.952420 106 H 3.182178 14.291652 4.385604 107 H 7.599587 10.016301 1.853058 108 H 8.954242 10.867492 1.031836 109 H 7.257606 11.287539 0.628366 110 H 8.000153 11.674832 12.056713 111 H 8.467633 10.143715 12.876049 112 H 6.912969 10.941930 13.287297 113 H 6.264925 16.547481 11.119954 114 H 5.261101 15.091921 10.778836 115 H 6.084412 15.941810 9.434864 116 H 11.889837 17.826685 10.574489 117 H 13.280915 17.469633 9.500466 118 H 12.618624 16.180953 10.568430 119 H 11.898204 16.739345 4.524014 120 H 11.500554 17.261684 2.848829 121 H 12.914349 16.190794 3.156845 122 H 4.565626 16.099524 4.475154 123 H 5.572862 15.062221 3.402198 124 H 5.783320 16.849195 3.395326 125 H 11.456031 10.531694 1.083625 126 H 12.651190 11.826550 0.739643 127 H 11.339625 12.112592 1.933487 128 H 16.665466 14.711720 3.229059 129 H 17.181287 13.776211 4.672333 130 H 17.035932 15.561265 4.768502 131 H 15.173171 16.173935 9.588577 132 H 16.887325 15.650985 9.478150 133 H 15.977329 15.432392 11.012456 134 H 10.708692 11.283028 13.000465 135 H 12.240717 12.148515 13.345252 136 H 12.221850 10.809010 12.148559 137 H 16.665033 11.471182 11.036359 138 H 16.999728 10.392030 9.649912 139 H 17.392695 9.848753 11.320325 140 H 14.712760 3.381472 9.500589 141 H 13.975057 4.586884 10.611866 142 H 15.757404 4.334137 10.604392 143 H 14.997031 5.016284 4.478335 144 H 15.625221 5.160527 2.797590 145 H 14.000486 4.447948 3.103066 146 H 18.052923 11.681192 4.704084 147 H 16.672955 11.363569 3.594030 148 H 18.108575 10.277799 3.590620 149 H 11.292413 7.806914 1.922293 150 H 9.870674 8.509872 1.069734 151 H 10.405417 6.838006 0.696110 152 H 9.814733 1.912259 4.533149 153 H 11.421699 1.132877 4.712890 154 H 10.956162 1.880509 3.146667 155 H 12.667518 2.396022 9.608679 156 H 11.354692 1.187060 9.411608 157 H 11.539163 2.066153 10.966789 158 H 10.524458 8.706473 12.949836 159 H 10.571104 6.961400 13.361150 160 H 9.430540 7.555048 12.105270 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.149E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.120245 Norm of Displacement of Cartesian Coordinates: 0.091024 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 78 -18979.0491838 -0.0000197 0.000276 0.019732 Step 78 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.197437E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.276261E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.197316E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649380Ha -20.4669699Ha 1.52E-02 33.2m 1 Ef -18978.642093Ha -20.4596833Ha 1.18E-02 33.2m 2 Ef -18978.650244Ha -20.4678342Ha 2.44E-03 33.2m 3 Ef -18978.649605Ha -20.4671948Ha 1.18E-03 33.3m 4 Ef -18978.649517Ha -20.4671069Ha 8.29E-04 33.3m 5 Ef -18978.649479Ha -20.4670689Ha 5.57E-04 33.3m 6 Ef -18978.649478Ha -20.4670681Ha 9.04E-05 33.3m 7 Ef -18978.649498Ha -20.4670883Ha 3.86E-05 33.3m 8 Ef -18978.649503Ha -20.4670926Ha 1.81E-05 33.4m 9 Ef -18978.649504Ha -20.4670939Ha 1.09E-05 33.4m 10 Ef -18978.649505Ha -20.4670949Ha 6.47E-06 33.4m 11 Ef -18978.649506Ha -20.4670961Ha 2.22E-06 33.4m 12 Ef -18978.649507Ha -20.4670966Ha 9.48E-07 33.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16535Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11464Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.784699 18.373790 17.695950 0.000412 0.000439 0.000195 df S 12.837420 18.337468 21.189305 0.000546 0.000224 -0.000249 df Au 16.957258 21.189696 8.755837 -0.000374 -0.001053 -0.000404 df S 15.092819 23.224040 5.104650 0.000579 0.000081 0.000597 df Au 18.013745 24.344507 13.227998 -0.000174 -0.000150 0.000070 df Au 22.285327 27.277903 14.652313 -0.001512 -0.002329 0.001307 df Au 13.053372 25.756407 11.729714 0.002321 -0.002877 -0.000991 df Au 14.540371 15.381919 13.194985 -0.000138 -0.000044 -0.000053 df Au 9.840549 17.694461 14.433532 0.002720 0.001004 0.001397 df Au 15.931442 10.379430 11.784300 0.001340 0.003653 -0.001303 df Au 23.249255 22.407352 13.374646 0.000312 -0.000216 0.000159 df Au 26.021025 20.058461 17.130026 0.003073 0.000985 0.001265 df Au 21.599546 25.558413 9.544746 0.001710 0.002752 -0.001482 df Au 27.814323 20.548496 12.018952 -0.003752 -0.000776 -0.001487 df Au 13.630839 20.904243 13.234739 0.000120 -0.000077 -0.000035 df S 6.793405 14.648571 15.912986 -0.000291 -0.000496 0.000017 df S 31.623952 18.621161 10.457149 0.000113 -0.000307 0.000091 df Au 24.091746 16.911311 13.351322 0.000089 -0.000204 -0.000216 df Au 19.880203 21.767207 17.761900 0.000572 -0.000786 0.000247 df S 21.189954 24.335523 21.314803 -0.000245 -0.000342 -0.000388 df Au 21.967798 19.401114 8.829274 -0.000659 0.001039 -0.000270 df S 24.798136 20.148880 5.303341 0.000175 -0.000445 0.000134 df Au 24.415558 11.715126 14.714187 -0.001484 0.002147 0.001139 df S 20.492557 28.267556 6.034178 0.000090 0.000001 0.000082 df S 21.215076 31.399453 16.227982 -0.000426 0.000286 -0.000022 df Au 19.779066 13.365042 13.327011 0.000408 0.000087 -0.000057 df S 28.484991 10.591450 16.373084 0.000158 0.000246 0.000002 df Au 23.467058 13.263176 9.599653 0.001673 -0.002547 -0.001049 df S 26.377237 12.949241 6.088452 0.000387 -0.000102 0.000036 df S 28.372417 18.371417 20.661741 0.000605 -0.000243 -0.000112 df Au 16.222244 12.072592 16.945397 -0.001442 -0.003609 0.001581 df S 13.488287 10.938027 20.417300 -0.000089 -0.000213 -0.000082 df S 12.431537 8.034263 10.062084 -0.000319 0.000071 -0.000184 df S 12.818360 30.020560 10.150829 -0.000241 0.000269 -0.000041 df Au 20.773647 16.533698 17.793242 -0.000995 -0.000124 0.000735 df S 22.218006 14.089419 21.379061 0.000056 0.000307 -0.000602 df Au 17.899255 15.959363 8.762291 0.000950 0.000362 -0.000474 df S 17.265540 13.149832 5.199700 -0.000613 -0.000201 0.000161 df Au 14.218909 24.599244 16.897162 -0.002113 0.002385 0.001052 df Au 11.847905 17.834661 9.382241 -0.003175 -0.000462 -0.001236 df S 10.199813 15.508461 5.816521 -0.000214 -0.000005 -0.000283 df S 14.383777 27.534779 20.383821 -0.000172 0.000252 0.000082 df Au 10.151988 12.761918 18.124649 0.000373 0.000283 0.000026 df Au 11.293851 11.782661 7.974192 0.000645 0.000045 0.000316 df Au 17.771995 29.473904 18.264630 0.000278 -0.000289 -0.000208 df Au 16.673775 29.154842 8.119579 0.000116 -0.000118 -0.000043 df Au 28.433910 14.494356 18.494697 -0.000493 0.000171 -0.000044 df Au 28.997926 15.766576 8.299077 -0.000512 0.000191 0.000009 df Au 19.569554 9.947111 7.248779 -0.000001 0.000012 0.000011 df S 22.016726 6.663564 9.011314 -0.000019 -0.000093 0.000117 df Au 20.825923 7.072069 13.279599 -0.000022 0.000225 -0.000059 df Au 21.075424 10.315070 19.327419 0.000813 -0.000411 0.000354 df S 19.750842 6.454178 17.551667 -0.000353 0.000102 -0.000287 df Au 26.455618 23.739967 7.334167 0.000436 0.000002 -0.000027 df S 28.068626 27.494726 9.097698 -0.000253 0.000000 0.000155 df Au 28.222663 26.412496 13.406718 -0.000115 -0.000046 -0.000100 df Au 25.085141 25.210265 19.360846 -0.000007 0.001298 0.000412 df S 29.161517 25.957568 17.735024 0.000014 -0.000653 -0.000197 df Au 11.090743 22.961823 7.014993 -0.000347 0.000849 -0.000490 df S 6.980592 22.476943 8.651608 0.000316 -0.000372 0.000273 df Au 7.735777 23.190565 12.980113 0.000011 -0.000274 -0.000103 df Au 10.171394 21.209624 19.089650 -0.001127 -0.000725 0.000585 df S 7.513155 24.294672 17.285176 0.000534 0.000520 -0.000350 df Au 18.875076 18.872714 13.266127 -0.000203 0.000197 0.000334 df C 6.759252 15.807034 6.183937 -0.000139 0.000030 -0.000072 df C 13.573999 5.946274 7.535646 -0.000061 -0.000141 -0.000171 df C 4.854491 16.122443 18.386611 0.000037 -0.000093 0.000085 df C 13.111439 7.505381 20.053244 -0.000166 -0.000016 0.000044 df C 4.271369 23.449748 18.204102 -0.000224 -0.000077 0.000124 df C 5.145755 25.247103 7.645797 0.000067 0.000450 0.000053 df C 14.997944 20.717940 2.698845 -0.000228 -0.000056 -0.000189 df C 14.420526 20.289037 23.590423 0.000036 -0.000038 0.000111 df C 11.636118 29.585762 19.827666 0.000044 0.000085 0.000011 df C 23.380683 32.232956 18.812398 0.000092 -0.000055 0.000214 df C 22.476686 31.071219 6.549716 -0.000023 0.000113 -0.000016 df C 10.495906 30.179608 7.576271 0.000152 0.000289 -0.000047 df C 22.719313 21.483979 2.859538 0.000043 0.000005 -0.000167 df C 31.409011 27.682961 8.167544 0.000281 -0.000107 -0.000153 df C 30.059129 29.159384 18.738685 0.000066 0.000089 -0.000008 df C 22.019445 22.002527 23.752733 0.000138 0.000161 0.000111 df C 31.549173 19.702217 20.227165 -0.000060 -0.000197 0.000020 df C 28.056298 8.225705 18.876411 0.000128 -0.000121 0.000042 df C 27.835631 9.826071 6.490509 -0.000045 0.000111 0.000007 df C 32.984552 20.613220 7.960242 0.000139 0.000038 -0.000186 df C 19.484666 14.351022 2.809681 0.000173 -0.000027 -0.000045 df C 20.536873 3.683743 8.014980 -0.000003 -0.000181 -0.000029 df C 21.991742 4.042672 18.657415 0.000127 -0.000041 0.000048 df C 19.689308 14.530687 23.722009 -0.000036 0.000036 0.000078 df H 5.858764 14.389803 4.966715 0.000013 -0.000032 0.000026 df H 6.233213 17.719145 5.581015 0.000053 0.000010 0.000033 df H 6.192483 15.522859 8.155424 0.000002 -0.000006 0.000003 df H 11.954633 5.407561 6.357108 0.000019 0.000035 0.000072 df H 14.363722 4.255702 8.439516 0.000068 0.000026 -0.000030 df H 15.022548 6.878747 6.383000 0.000014 0.000013 0.000015 df H 6.001010 17.324245 19.626288 -0.000023 0.000007 -0.000053 df H 3.946255 14.617278 19.486294 -0.000033 -0.000005 -0.000089 df H 3.401598 17.258972 17.438989 0.000008 0.000057 0.000006 df H 14.860340 6.617949 20.725350 0.000035 -0.000023 -0.000025 df H 12.795062 6.990085 18.072987 0.000102 -0.000028 -0.000038 df H 11.505231 6.906532 21.219825 -0.000004 0.000032 -0.000054 df H 4.146926 23.565932 20.270683 0.000069 -0.000063 -0.000018 df H 3.780393 21.546288 17.570046 -0.000001 0.000003 -0.000044 df H 2.997604 24.839933 17.341117 0.000055 0.000054 0.000074 df H 3.245547 25.056230 8.454582 -0.000023 -0.000072 -0.000041 df H 5.033860 25.212449 5.575685 -0.000169 -0.000190 0.000050 df H 6.015065 27.008631 8.284982 0.000008 -0.000104 0.000017 df H 14.360786 18.920041 3.503311 0.000156 0.000004 0.000074 df H 16.919993 20.526534 1.947904 -0.000017 0.000065 -0.000040 df H 13.713482 21.320480 1.187604 0.000001 0.000019 0.000056 df H 15.113587 22.065721 22.783794 0.000007 -0.000013 -0.000030 df H 16.001689 19.171214 24.329604 -0.000052 -0.000028 -0.000014 df H 13.063129 20.676078 25.109815 -0.000010 -0.000024 -0.000039 df H 11.850857 31.276676 21.009213 0.000020 -0.000072 0.000030 df H 9.945992 28.525854 20.388780 -0.000048 -0.000029 -0.000023 df H 11.488067 30.116569 17.832126 -0.000010 -0.000014 0.000009 df H 22.470753 33.685524 19.979674 0.000005 0.000021 -0.000019 df H 25.099065 33.010564 17.949407 0.000026 0.000001 -0.000004 df H 23.847155 30.574982 19.966322 -0.000024 0.000015 -0.000012 df H 22.487527 31.626103 8.544339 0.000060 -0.000048 0.000032 df H 21.730512 32.612945 5.380195 -0.000020 -0.000017 0.000017 df H 24.403797 30.588942 5.958157 0.000008 0.000013 -0.000004 df H 8.627781 30.417790 8.445729 -0.000050 -0.000135 0.000011 df H 10.534132 28.458368 6.421883 -0.000078 -0.000067 0.000041 df H 10.930058 31.836250 6.406869 -0.000020 -0.000044 0.000060 df H 21.655189 19.906228 2.037778 0.000007 0.000026 0.000044 df H 23.906716 22.364046 1.405183 -0.000004 0.000007 0.000030 df H 21.421831 22.886170 3.657378 0.000010 -0.000017 0.000054 df H 31.492071 27.798073 6.099232 -0.000058 0.000042 0.000066 df H 32.472248 26.041659 8.832951 -0.000025 0.000040 0.000067 df H 32.187100 29.414770 9.002947 -0.000055 -0.000002 -0.000036 df H 28.675575 30.562912 18.117419 -0.000029 -0.000016 0.000055 df H 31.914030 29.573552 17.908320 -0.000022 -0.000018 -0.000017 df H 30.194080 29.160226 20.807969 0.000044 -0.000052 -0.000016 df H 20.238950 21.319931 24.566258 -0.000004 -0.000031 -0.000059 df H 23.133636 22.956844 25.217872 -0.000061 0.000008 -0.000022 df H 23.099752 20.425394 22.957073 -0.000088 -0.000035 -0.000043 df H 31.491369 21.675406 20.860105 0.000022 0.000055 -0.000009 df H 32.126214 19.636801 18.240099 -0.000025 0.000068 -0.000007 df H 32.867796 18.610718 21.397470 -0.000052 0.000035 0.000033 df H 27.795494 6.389769 17.948992 -0.000091 0.000071 -0.000022 df H 26.408051 8.666880 20.053439 -0.000017 -0.000000 -0.000018 df H 29.775136 8.183761 20.035590 -0.000004 -0.000005 -0.000024 df H 28.334745 9.479730 8.469687 -0.000018 -0.000012 -0.000020 df H 29.530337 9.755223 5.297269 -0.000003 -0.000004 -0.000022 df H 26.458204 8.408662 5.865127 -0.000010 0.000032 -0.000040 df H 34.117767 22.079180 8.891684 -0.000048 0.000060 0.000007 df H 31.504601 21.484131 6.798779 0.000006 0.000033 0.000052 df H 34.217098 19.431052 6.782887 -0.000028 0.000011 0.000061 df H 21.339118 14.757482 3.636886 -0.000047 0.000038 0.000033 df H 18.650671 16.078194 2.022735 -0.000026 -0.000021 -0.000023 df H 19.668536 12.921937 1.318793 -0.000082 0.000018 -0.000013 df H 18.550947 3.607195 8.578258 0.000050 0.000012 0.000028 df H 21.589673 2.138642 8.910861 0.000032 0.000071 -0.000026 df H 20.700643 3.549642 5.952310 0.000031 0.000072 0.000038 df H 23.934689 4.523739 18.145549 -0.000034 0.000007 0.000004 df H 21.449500 2.242502 17.782026 -0.000054 0.000010 0.000023 df H 21.809048 3.906626 20.718612 -0.000125 -0.000006 -0.000025 df H 19.883880 16.453171 24.470364 0.000033 -0.000039 -0.000018 df H 19.971486 13.155566 25.248592 0.000005 0.000005 -0.000022 df H 17.817582 14.275910 22.873805 0.000016 0.000029 -0.000036 df binding energy -20.8667979Ha -567.81470eV -13094.375kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4239928Ha Electrostatic = -1.7210545Ha Exchange-correlation = 7.3720285Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3997013Ha ===================== Total DFT-D energy = -18979.0492079Ha Total Energy Binding E Time Iter Ef -18979.049208Ha -20.8667979Ha 33.6m 14 Df binding energy extrapolated to T=0K -20.8667979 Ha -567.81470 eV Evaluating last optimization step: Predicted energy change = -0.149E-04 Ha Actual energy change = -0.241E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.352903 9.722991 9.364294 2 S 6.793270 9.703770 11.212897 3 Au 8.973394 11.213104 4.633390 4 S 7.986776 12.289633 2.701264 5 Au 9.532463 12.882558 6.999955 6 Au 11.792887 14.434845 7.753670 7 Au 6.907547 13.629704 6.207097 8 Au 7.694433 8.139761 6.982485 9 Au 5.207394 9.363505 7.637896 10 Au 8.430556 5.492558 6.235983 11 Au 12.302976 11.857460 7.077558 12 Au 13.769734 10.614481 9.064819 13 Au 11.429987 13.524930 5.050862 14 Au 14.718706 10.873796 6.360155 15 Au 7.213130 11.062049 7.003522 16 S 3.594915 7.751690 8.420789 17 S 16.734675 9.853894 5.533685 18 Au 12.748803 8.949080 7.065215 19 Au 10.520150 11.518710 9.399193 20 S 11.213241 12.877804 11.279308 21 Au 11.624858 10.266628 4.672251 22 S 13.122608 10.662328 2.806407 23 Au 12.920157 6.199378 7.786412 24 S 10.844194 14.958546 3.193150 25 S 11.226535 16.615875 8.587478 26 Au 10.466631 7.072476 7.052351 27 S 15.073608 5.604754 8.664263 28 Au 12.418232 7.018570 5.079918 29 S 13.958233 6.852443 3.221870 30 S 15.014036 9.721735 10.933723 31 Au 8.584442 6.388541 8.967118 32 S 7.137694 5.788154 10.804370 33 S 6.578486 4.251549 5.324625 34 S 6.783184 15.886196 5.371587 35 Au 10.992940 8.749256 9.415778 36 S 11.757263 7.455800 11.313312 37 Au 9.471878 8.445331 4.636805 38 S 9.136530 6.958592 2.751563 39 Au 7.524322 13.017359 8.941593 40 Au 6.269641 9.437696 4.964868 41 S 5.397508 8.206724 3.077970 42 S 7.611567 14.570777 10.786654 43 Au 5.372201 6.753316 9.591151 44 Au 5.976449 6.235116 4.219761 45 Au 9.404535 15.596919 9.665226 46 Au 8.823382 15.428078 4.296696 47 Au 15.046577 7.670083 9.786972 48 Au 15.345042 8.343313 4.391682 49 Au 10.355762 5.263784 3.835889 50 S 11.650750 3.526206 4.768582 51 Au 11.020604 3.742378 7.027261 52 Au 11.152634 5.458500 10.227630 53 S 10.451696 3.415404 9.287942 54 Au 13.999710 12.562649 3.881074 55 S 14.853277 14.549582 4.814295 56 Au 14.934790 13.976891 7.094530 57 Au 13.274485 13.340698 10.245319 58 S 15.431610 13.736154 9.384971 59 Au 5.868968 12.150873 3.712175 60 S 3.693970 11.894286 4.578234 61 Au 4.093597 12.271918 6.868780 62 Au 5.382470 11.223650 10.101808 63 S 3.975790 12.856187 9.146921 64 Au 9.988260 9.987010 7.020132 65 C 3.576842 8.364722 3.272399 66 C 7.183051 3.146633 3.987692 67 C 2.568886 8.531630 9.729775 68 C 6.938275 3.971676 10.611720 69 C 2.260311 12.409072 9.633196 70 C 2.723016 13.360191 4.045981 71 C 7.936570 10.963462 1.428167 72 C 7.631014 10.736496 12.483514 73 C 6.157568 15.656111 10.492349 74 C 12.372525 17.056946 9.955092 75 C 11.894150 16.442181 3.465960 76 C 5.554194 15.970361 4.009190 77 C 12.022543 11.368832 1.513202 78 C 16.620933 14.649192 4.322078 79 C 15.906606 15.430482 9.916085 80 C 11.652188 11.643236 12.569405 81 C 16.695103 10.425964 10.703755 82 C 14.846754 4.352856 9.988966 83 C 14.729982 5.199733 3.434629 84 C 17.454673 10.908046 4.212379 85 C 10.310841 7.594234 1.486819 86 C 10.867645 1.949353 4.241345 87 C 11.637528 2.139290 9.873079 88 C 10.419133 7.689308 12.553147 89 H 3.100324 7.614756 2.628272 90 H 3.298474 9.376568 2.953346 91 H 3.276921 8.214343 4.315665 92 H 6.326119 2.861558 3.364036 93 H 7.600954 2.252021 4.465999 94 H 7.949590 3.640076 3.377738 95 H 3.175598 9.167595 10.385785 96 H 2.088268 7.735131 10.311703 97 H 1.800048 9.133055 9.228316 98 H 7.863753 3.502068 10.967383 99 H 6.770855 3.698994 9.563813 100 H 6.088306 3.654779 11.229048 101 H 2.194459 12.470554 10.726784 102 H 2.000498 11.401804 9.297668 103 H 1.586264 13.144727 9.176524 104 H 1.717470 13.259186 4.473972 105 H 2.663804 13.341853 2.950526 106 H 3.183035 14.292352 4.384224 107 H 7.599401 10.012054 1.853872 108 H 8.953675 10.862174 1.030786 109 H 7.256862 11.282312 0.628453 110 H 7.997766 11.676677 12.056665 111 H 8.467729 10.144970 12.874672 112 H 6.912710 10.941309 13.287542 113 H 6.271204 16.550904 11.117597 114 H 5.263192 15.095232 10.789278 115 H 6.079223 15.937002 9.436355 116 H 11.891010 17.825612 10.572788 117 H 13.281853 17.468438 9.498417 118 H 12.619371 16.179583 10.565723 119 H 11.899887 16.735813 4.521469 120 H 11.499292 17.258027 2.847077 121 H 12.913933 16.186971 3.152921 122 H 4.565625 16.096401 4.469287 123 H 5.574423 15.059520 3.398314 124 H 5.783938 16.847018 3.390369 125 H 11.459433 10.533922 1.078346 126 H 12.650889 11.834543 0.743591 127 H 11.335945 12.110840 1.935401 128 H 16.664886 14.710107 3.227574 129 H 17.183574 13.780652 4.674196 130 H 17.032680 15.565626 4.764154 131 H 15.174461 16.173196 9.587325 132 H 16.888178 15.649650 9.476675 133 H 15.978019 15.430927 11.011103 134 H 10.709991 11.282021 12.999904 135 H 12.241793 12.148239 13.344723 136 H 12.223863 10.808653 12.148360 137 H 16.664515 11.470131 11.038692 138 H 17.000461 10.391347 9.652245 139 H 17.392889 9.848368 11.323053 140 H 14.708742 3.381320 9.498197 141 H 13.974539 4.586316 10.611823 142 H 15.756323 4.330660 10.602378 143 H 14.994101 5.016457 4.481965 144 H 15.626781 5.162242 2.803194 145 H 14.001079 4.449672 3.103691 146 H 18.054345 11.683799 4.705277 147 H 16.671517 11.368913 3.597759 148 H 18.106908 10.282470 3.589349 149 H 11.292175 7.809323 1.924557 150 H 9.869510 8.508214 1.070385 151 H 10.408141 6.837995 0.697875 152 H 9.816738 1.908845 4.539419 153 H 11.424763 1.131721 4.715425 154 H 10.954309 1.878389 3.149827 155 H 12.665692 2.393859 9.602211 156 H 11.350587 1.186681 9.409843 157 H 11.540851 2.067297 10.963817 158 H 10.522096 8.706643 12.949159 159 H 10.568455 6.961626 13.360980 160 H 9.428658 7.554486 12.104296 ---------------------------------------------------------------------- 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: 0.115367 Norm of Displacement of Cartesian Coordinates: 0.093097 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 79 -18979.0492079 -0.0000241 0.000301 0.022310 Step 79 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.241222E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.301285E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.223103E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649287Ha -20.4668770Ha 1.52E-02 33.6m 1 Ef -18978.642013Ha -20.4596033Ha 1.18E-02 33.6m 2 Ef -18978.650157Ha -20.4677465Ha 2.44E-03 33.6m 3 Ef -18978.649524Ha -20.4671141Ha 1.17E-03 33.7m 4 Ef -18978.649436Ha -20.4670257Ha 8.25E-04 33.7m 5 Ef -18978.649399Ha -20.4669887Ha 5.57E-04 33.7m 6 Ef -18978.649398Ha -20.4669882Ha 9.05E-05 33.7m 7 Ef -18978.649418Ha -20.4670084Ha 3.87E-05 33.7m 8 Ef -18978.649423Ha -20.4670128Ha 1.82E-05 33.8m 9 Ef -18978.649424Ha -20.4670142Ha 1.10E-05 33.8m 10 Ef -18978.649425Ha -20.4670150Ha 6.59E-06 33.8m 11 Ef -18978.649426Ha -20.4670162Ha 2.27E-06 33.8m 12 Ef -18978.649427Ha -20.4670167Ha 9.73E-07 33.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16534Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11464Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.782310 18.369155 17.694658 0.000340 0.000432 0.000133 df S 12.833670 18.338025 21.187215 0.000396 0.000136 -0.000350 df Au 16.957035 21.186230 8.754011 -0.000354 -0.001011 -0.000481 df S 15.094279 23.217738 5.101042 0.000584 0.000070 0.000588 df Au 18.014954 24.343239 13.224567 -0.000140 -0.000110 0.000069 df Au 22.286747 27.275218 14.650752 -0.001532 -0.002376 0.001282 df Au 13.056197 25.754463 11.724700 0.002352 -0.002918 -0.001006 df Au 14.537813 15.379952 13.193718 -0.000015 -0.000139 -0.000065 df Au 9.837751 17.696564 14.432623 0.002668 0.001026 0.001408 df Au 15.930192 10.379650 11.786889 0.001208 0.003660 -0.001319 df Au 23.247754 22.403715 13.377666 0.000223 -0.000154 0.000210 df Au 26.021981 20.055195 17.131721 0.003053 0.001030 0.001275 df Au 21.601973 25.552527 9.544418 0.001684 0.002731 -0.001467 df Au 27.813737 20.547087 12.019244 -0.003756 -0.000804 -0.001539 df Au 13.631142 20.903552 13.236180 0.000136 -0.000121 0.000067 df S 6.789484 14.653088 15.914230 -0.000231 -0.000497 0.000050 df S 31.627827 18.625850 10.458234 0.000197 -0.000281 0.000162 df Au 24.091681 16.910520 13.349887 0.000073 -0.000277 -0.000322 df Au 19.876109 21.767283 17.760711 0.000615 -0.000790 0.000203 df S 21.191005 24.334342 21.312682 -0.000318 -0.000231 -0.000478 df Au 21.966929 19.397216 8.829722 -0.000655 0.001005 -0.000230 df S 24.796910 20.149000 5.303412 0.000295 -0.000428 0.000234 df Au 24.413853 11.716530 14.717086 -0.001395 0.002166 0.001183 df S 20.492860 28.259579 6.033234 -0.000064 -0.000044 0.000190 df S 21.218507 31.397141 16.226560 -0.000275 0.000319 0.000030 df Au 19.776551 13.365982 13.330540 0.000317 0.000186 -0.000094 df S 28.482636 10.591696 16.374304 0.000100 0.000279 0.000043 df Au 23.462682 13.262363 9.601772 0.001717 -0.002520 -0.001056 df S 26.375847 12.953099 6.094150 0.000302 -0.000071 0.000082 df S 28.373445 18.369592 20.665275 0.000672 -0.000285 -0.000063 df Au 16.218969 12.075741 16.948350 -0.001465 -0.003604 0.001583 df S 13.483023 10.946606 20.419862 -0.000231 -0.000136 -0.000175 df S 12.433864 8.033636 10.064429 -0.000161 0.000157 -0.000198 df S 12.818902 30.018749 10.143320 -0.000196 0.000298 -0.000025 df Au 20.775955 16.536005 17.794009 -0.000934 -0.000105 0.000746 df S 22.215851 14.088910 21.379102 0.000131 0.000315 -0.000709 df Au 17.897340 15.954860 8.764994 0.000922 0.000325 -0.000390 df S 17.266904 13.146591 5.200616 -0.000479 -0.000177 0.000088 df Au 14.223786 24.600990 16.894896 -0.002016 0.002439 0.001063 df Au 11.845358 17.835380 9.382912 -0.003185 -0.000383 -0.001128 df S 10.196823 15.504446 5.817496 -0.000237 -0.000155 -0.000414 df S 14.387184 27.532051 20.384279 -0.000202 0.000174 0.000061 df Au 10.148169 12.766687 18.124981 0.000452 0.000252 0.000047 df Au 11.292478 11.781055 7.977038 0.000604 0.000083 0.000343 df Au 17.773433 29.471689 18.261945 0.000217 -0.000337 -0.000212 df Au 16.675553 29.150271 8.116067 0.000212 -0.000135 -0.000103 df Au 28.433203 14.493205 18.497264 -0.000526 0.000135 -0.000072 df Au 28.998951 15.770321 8.302595 -0.000527 0.000145 -0.000013 df Au 19.570136 9.943253 7.248725 0.000037 -0.000096 0.000014 df S 22.016028 6.662214 9.014184 -0.000141 -0.000025 0.000243 df Au 20.823436 7.073175 13.280345 0.000008 0.000200 -0.000050 df Au 21.072679 10.314415 19.327659 0.000806 -0.000472 0.000361 df S 19.747765 6.454601 17.550659 -0.000349 0.000183 -0.000451 df Au 26.456053 23.739005 7.332990 0.000408 0.000039 -0.000057 df S 28.068455 27.492660 9.097138 -0.000327 -0.000053 0.000114 df Au 28.225258 26.409090 13.405893 -0.000059 -0.000080 -0.000024 df Au 25.087315 25.208231 19.359572 0.000141 0.001311 0.000390 df S 29.162426 25.956280 17.733918 -0.000100 -0.000602 -0.000229 df Au 11.091945 22.959127 7.010802 -0.000340 0.000818 -0.000511 df S 6.982154 22.479003 8.649503 0.000242 -0.000236 0.000254 df Au 7.741928 23.196316 12.976939 0.000092 -0.000240 -0.000158 df Au 10.171545 21.212734 19.087153 -0.001072 -0.000774 0.000640 df S 7.516039 24.300698 17.282469 0.000413 0.000523 -0.000305 df Au 18.872829 18.869831 13.266419 -0.000241 0.000093 0.000361 df C 6.756919 15.803354 6.189753 -0.000063 0.000021 -0.000077 df C 13.577437 5.946226 7.538513 -0.000139 -0.000197 -0.000062 df C 4.853634 16.130639 18.387963 -0.000047 -0.000222 0.000042 df C 13.109317 7.513242 20.061325 -0.000076 0.000025 0.000027 df C 4.273696 23.457364 18.198953 -0.000101 -0.000076 0.000156 df C 5.149230 25.248746 7.642813 -0.000074 0.000056 0.000019 df C 14.997994 20.708822 2.698809 -0.000143 -0.000020 -0.000060 df C 14.419607 20.290326 23.587105 0.000196 0.000047 0.000094 df C 11.638182 29.582911 19.834250 0.000079 0.000174 0.000024 df C 23.382936 32.229635 18.811470 0.000015 -0.000029 0.000143 df C 22.477665 31.064017 6.544720 0.000079 0.000131 -0.000096 df C 10.499979 30.175236 7.564781 0.000138 0.000307 -0.000145 df C 22.717570 21.487307 2.860929 -0.000083 -0.000035 -0.000192 df C 31.408597 27.684898 8.166405 0.000251 -0.000155 -0.000113 df C 30.058752 29.158520 18.736134 0.000069 -0.000026 0.000034 df C 22.020726 22.000033 23.750432 0.000046 0.000010 0.000140 df C 31.549406 19.701807 20.230205 -0.000096 -0.000150 -0.000013 df C 28.053784 8.224327 18.875610 0.000118 -0.000092 -0.000041 df C 27.835351 9.830486 6.496785 -0.000045 0.000141 -0.000023 df C 32.982473 20.620623 7.960001 0.000023 0.000123 -0.000206 df C 19.485035 14.350288 2.812630 0.000061 -0.000073 0.000170 df C 20.536764 3.681873 8.019448 0.000111 -0.000081 -0.000100 df C 21.990996 4.043172 18.652745 0.000022 -0.000129 0.000043 df C 19.685064 14.530913 23.720521 -0.000121 0.000114 0.000079 df H 5.854180 14.387480 4.972578 0.000002 -0.000024 0.000021 df H 6.229736 17.716163 5.589843 0.000026 0.000010 0.000054 df H 6.192916 15.517440 8.161816 -0.000002 0.000003 0.000011 df H 11.958433 5.403886 6.361158 0.000040 0.000072 0.000024 df H 14.372599 4.258493 8.442715 0.000119 0.000064 -0.000026 df H 15.022895 6.880627 6.383364 0.000007 0.000014 -0.000020 df H 6.001214 17.337798 19.621813 -0.000016 0.000069 -0.000047 df H 3.949413 14.627982 19.494292 0.000015 0.000010 -0.000055 df H 3.398302 17.263876 17.440143 0.000050 0.000097 0.000001 df H 14.857924 6.628116 20.737043 0.000012 -0.000016 -0.000003 df H 12.794809 6.994569 18.081648 0.000079 -0.000026 -0.000033 df H 11.502302 6.914786 21.227147 -0.000020 0.000012 -0.000056 df H 4.149455 23.567218 20.265869 0.000070 -0.000061 -0.000012 df H 3.779094 21.557016 17.558293 -0.000036 0.000023 -0.000084 df H 3.001554 24.851901 17.340384 0.000030 0.000053 0.000071 df H 3.248401 25.059455 8.450144 0.000045 -0.000001 0.000048 df H 5.041929 25.218572 5.572468 -0.000041 -0.000070 0.000052 df H 6.018149 27.009909 8.284285 0.000015 -0.000043 -0.000013 df H 14.358935 18.912163 3.504603 0.000103 0.000000 0.000035 df H 16.919661 20.515155 1.947466 -0.000020 0.000068 -0.000056 df H 13.713495 21.310084 1.186936 -0.000033 -0.000005 0.000053 df H 15.108937 22.068374 22.780554 -0.000052 0.000003 -0.000010 df H 16.002330 19.173419 24.324235 -0.000072 -0.000040 0.000026 df H 13.063592 20.675134 25.108417 -0.000017 -0.000027 -0.000029 df H 11.861378 31.279435 21.005800 -0.000001 -0.000105 0.000053 df H 9.950798 28.526885 20.411091 -0.000052 -0.000029 -0.000043 df H 11.477162 30.102703 17.836817 -0.000033 -0.000061 -0.000004 df H 22.472798 33.681300 19.979730 0.000005 0.000021 -0.000010 df H 25.101341 33.007897 17.949130 0.000027 -0.000023 -0.000002 df H 23.850230 30.571151 19.964458 -0.000001 0.000003 -0.000013 df H 22.490195 31.619815 8.539114 0.000040 -0.000029 0.000033 df H 21.729180 32.605324 5.376129 -0.000051 0.000006 0.000064 df H 24.404081 30.581523 5.951507 -0.000011 -0.000003 0.000021 df H 8.630496 30.412793 8.431482 -0.000051 -0.000154 0.000014 df H 10.540546 28.453092 6.411895 -0.000087 -0.000078 0.000062 df H 10.935203 31.831585 6.395406 -0.000021 -0.000032 0.000075 df H 21.661047 19.909632 2.029299 0.000024 0.000025 0.000023 df H 23.905026 22.377945 1.413024 0.000003 0.000069 0.000059 df H 21.414287 22.882594 3.661314 0.000027 0.000033 0.000024 df H 31.492049 27.793424 6.097717 -0.000036 0.000042 0.000040 df H 32.476097 26.048732 8.837734 -0.000006 0.000049 0.000075 df H 32.182132 29.421692 8.996022 -0.000040 0.000029 -0.000048 df H 28.676225 30.562021 18.112141 -0.000018 0.000019 0.000032 df H 31.914286 29.572718 17.907047 -0.000031 0.000018 -0.000050 df H 30.191181 29.161429 20.805550 0.000021 -0.000045 -0.000013 df H 20.240569 21.317024 24.564226 -0.000003 -0.000012 -0.000039 df H 23.135230 22.954652 25.215295 -0.000008 0.000003 -0.000023 df H 23.102842 20.424095 22.954829 -0.000011 -0.000006 -0.000012 df H 31.490345 21.674981 20.862863 0.000017 0.000029 0.000013 df H 32.126681 19.635814 18.243244 -0.000020 0.000046 -0.000005 df H 32.868882 18.611770 21.401026 -0.000032 0.000043 0.000044 df H 27.790352 6.389436 17.946973 -0.000100 0.000068 -0.000019 df H 26.407206 8.665814 20.054871 -0.000001 -0.000002 0.000005 df H 29.773466 8.179626 20.033471 -0.000008 -0.000006 -0.000007 df H 28.330086 9.482965 8.476882 -0.000035 -0.000027 -0.000015 df H 29.533187 9.761500 5.307977 0.000013 -0.000002 0.000001 df H 26.460587 8.412108 5.867537 -0.000012 0.000009 -0.000034 df H 34.119407 22.084110 8.890827 -0.000005 0.000018 0.000013 df H 31.499701 21.493623 6.803829 0.000009 0.000012 0.000051 df H 34.211948 19.439998 6.777642 0.000020 0.000015 0.000054 df H 21.338188 14.761806 3.640263 -0.000034 0.000039 0.000007 df H 18.648102 16.074856 2.023014 -0.000035 -0.000035 -0.000060 df H 19.673622 12.921403 1.322019 -0.000069 0.000036 -0.000059 df H 18.552035 3.603267 8.587066 0.000031 -0.000029 0.000065 df H 21.591538 2.136952 8.913471 -0.000007 0.000048 0.000011 df H 20.695544 3.548058 5.956414 -0.000018 0.000079 0.000039 df H 23.932461 4.522273 18.133010 -0.000003 0.000002 0.000009 df H 21.444936 2.242217 17.781494 -0.000026 0.000025 -0.000001 df H 21.817265 3.910654 20.714927 -0.000042 0.000052 -0.000017 df H 19.878668 16.453726 24.468238 0.000045 -0.000035 -0.000005 df H 19.966746 13.156297 25.247754 -0.000016 -0.000020 -0.000019 df H 17.814027 14.274207 22.871520 0.000024 -0.000018 -0.000010 df binding energy -20.8668242Ha -567.81542eV -13094.391kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4456392Ha Electrostatic = -1.7002177Ha Exchange-correlation = 7.3729179Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3998075Ha ===================== Total DFT-D energy = -18979.0492343Ha Total Energy Binding E Time Iter Ef -18979.049234Ha -20.8668242Ha 34.0m 14 Df binding energy extrapolated to T=0K -20.8668242 Ha -567.81542 eV Evaluating last optimization step: Predicted energy change = -0.151E-04 Ha Actual energy change = -0.264E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.351639 9.720538 9.363610 2 S 6.791286 9.704065 11.211791 3 Au 8.973277 11.211270 4.632423 4 S 7.987549 12.286298 2.699355 5 Au 9.533103 12.881887 6.998140 6 Au 11.793639 14.433424 7.752844 7 Au 6.909042 13.628675 6.204444 8 Au 7.693079 8.138720 6.981815 9 Au 5.205914 9.364618 7.637415 10 Au 8.429895 5.492674 6.237353 11 Au 12.302182 11.855536 7.079156 12 Au 13.770239 10.612752 9.065717 13 Au 11.431272 13.521815 5.050689 14 Au 14.718396 10.873050 6.360310 15 Au 7.213290 11.061683 7.004285 16 S 3.592840 7.754080 8.421448 17 S 16.736725 9.856375 5.534259 18 Au 12.748768 8.948662 7.064456 19 Au 10.517984 11.518750 9.398564 20 S 11.213797 12.877179 11.278186 21 Au 11.624398 10.264564 4.672488 22 S 13.121960 10.662392 2.806445 23 Au 12.919255 6.200121 7.787946 24 S 10.844355 14.954325 3.192650 25 S 11.228350 16.614651 8.586726 26 Au 10.465300 7.072973 7.054218 27 S 15.072362 5.604884 8.664908 28 Au 12.415917 7.018140 5.081039 29 S 13.957497 6.854485 3.224885 30 S 15.014581 9.720769 10.935593 31 Au 8.582709 6.390207 8.968681 32 S 7.134909 5.792695 10.805725 33 S 6.579717 4.251217 5.325866 34 S 6.783471 15.885238 5.367614 35 Au 10.994162 8.750477 9.416184 36 S 11.756122 7.455530 11.313334 37 Au 9.470864 8.442948 4.638235 38 S 9.137252 6.956876 2.752048 39 Au 7.526903 13.018283 8.940394 40 Au 6.268294 9.438077 4.965223 41 S 5.395926 8.204599 3.078486 42 S 7.613370 14.569334 10.786896 43 Au 5.370180 6.755840 9.591327 44 Au 5.975722 6.234266 4.221267 45 Au 9.405296 15.595746 9.663805 46 Au 8.824323 15.425659 4.294837 47 Au 15.046203 7.669474 9.788331 48 Au 15.345584 8.345294 4.393544 49 Au 10.356070 5.261743 3.835860 50 S 11.650380 3.525492 4.770101 51 Au 11.019288 3.742963 7.027656 52 Au 11.151181 5.458153 10.227757 53 S 10.450067 3.415628 9.287409 54 Au 13.999940 12.562140 3.880451 55 S 14.853187 14.548489 4.813998 56 Au 14.936163 13.975088 7.094093 57 Au 13.275635 13.339622 10.244644 58 S 15.432091 13.735472 9.384385 59 Au 5.869604 12.149447 3.709957 60 S 3.694797 11.895376 4.577120 61 Au 4.096852 12.274962 6.867100 62 Au 5.382550 11.225296 10.100486 63 S 3.977317 12.859375 9.145489 64 Au 9.987071 9.985485 7.020287 65 C 3.575608 8.362775 3.275476 66 C 7.184870 3.146607 3.989209 67 C 2.568433 8.535967 9.730491 68 C 6.937152 3.975836 10.615996 69 C 2.261542 12.413103 9.630471 70 C 2.724855 13.361061 4.044403 71 C 7.936597 10.958637 1.428148 72 C 7.630528 10.737178 12.481759 73 C 6.158661 15.654602 10.495833 74 C 12.373717 17.055189 9.954601 75 C 11.894668 16.438370 3.463316 76 C 5.556350 15.968047 4.003110 77 C 12.021620 11.370593 1.513938 78 C 16.620714 14.650217 4.321476 79 C 15.906406 15.430024 9.914735 80 C 11.652866 11.641916 12.568187 81 C 16.695227 10.425747 10.705364 82 C 14.845423 4.352127 9.988542 83 C 14.729833 5.202069 3.437951 84 C 17.453573 10.911964 4.212251 85 C 10.311036 7.593845 1.488380 86 C 10.867587 1.948363 4.243709 87 C 11.637134 2.139554 9.870608 88 C 10.416887 7.689428 12.552359 89 H 3.097898 7.613527 2.631375 90 H 3.296634 9.374990 2.958018 91 H 3.277150 8.211475 4.319047 92 H 6.328130 2.859613 3.366180 93 H 7.605652 2.253497 4.467693 94 H 7.949774 3.641071 3.377931 95 H 3.175706 9.174767 10.383416 96 H 2.089940 7.740795 10.315935 97 H 1.798304 9.135650 9.228926 98 H 7.862475 3.507448 10.973571 99 H 6.770721 3.701367 9.568396 100 H 6.086756 3.659147 11.232922 101 H 2.195797 12.471234 10.724236 102 H 1.999810 11.407481 9.291448 103 H 1.588354 13.151059 9.176136 104 H 1.718980 13.260892 4.471624 105 H 2.668074 13.345094 2.948823 106 H 3.184668 14.293029 4.383855 107 H 7.598421 10.007886 1.854556 108 H 8.953499 10.856152 1.030555 109 H 7.256869 11.276811 0.628100 110 H 7.995305 11.678081 12.054950 111 H 8.468068 10.146136 12.871831 112 H 6.912955 10.940810 13.286802 113 H 6.276771 16.552364 11.115791 114 H 5.265736 15.095777 10.801084 115 H 6.073453 15.929665 9.438837 116 H 11.892093 17.823377 10.572818 117 H 13.283058 17.467027 9.498271 118 H 12.620998 16.177557 10.564736 119 H 11.901298 16.732485 4.518704 120 H 11.498587 17.253995 2.844925 121 H 12.914084 16.183045 3.149402 122 H 4.567062 16.093757 4.461748 123 H 5.577817 15.056728 3.393029 124 H 5.786660 16.844549 3.384303 125 H 11.462532 10.535723 1.073859 126 H 12.649995 11.841898 0.747740 127 H 11.331953 12.108947 1.937484 128 H 16.664874 14.707646 3.226773 129 H 17.185611 13.784395 4.676727 130 H 17.030051 15.569289 4.760490 131 H 15.174805 16.172725 9.584532 132 H 16.888313 15.649208 9.476001 133 H 15.976485 15.431564 11.009823 134 H 10.710848 11.280483 12.998828 135 H 12.242637 12.147079 13.343359 136 H 12.225498 10.807966 12.147172 137 H 16.663973 11.469906 11.040152 138 H 17.000707 10.390825 9.653909 139 H 17.393463 9.848924 11.324935 140 H 14.706021 3.381144 9.497129 141 H 13.974091 4.585751 10.612581 142 H 15.755439 4.328472 10.601256 143 H 14.991636 5.018169 4.485773 144 H 15.628289 5.165563 2.808860 145 H 14.002340 4.451496 3.104967 146 H 18.055213 11.686408 4.704823 147 H 16.668924 11.373936 3.600431 148 H 18.104183 10.287204 3.586574 149 H 11.291683 7.811612 1.926344 150 H 9.868150 8.506447 1.070533 151 H 10.410832 6.837712 0.699582 152 H 9.817314 1.906767 4.544080 153 H 11.425750 1.130826 4.716806 154 H 10.951610 1.877551 3.151998 155 H 12.664513 2.393084 9.595576 156 H 11.348171 1.186530 9.409561 157 H 11.545200 2.069429 10.961867 158 H 10.519338 8.706937 12.948034 159 H 10.565947 6.962012 13.360536 160 H 9.426777 7.553585 12.103087 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.144E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.113065 Norm of Displacement of Cartesian Coordinates: 0.091682 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 80 -18979.0492343 -0.0000264 0.000289 0.021291 Step 80 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.263577E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.289154E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.212909E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649244Ha -20.4668337Ha 1.52E-02 34.0m 1 Ef -18978.641940Ha -20.4595295Ha 1.18E-02 34.0m 2 Ef -18978.650080Ha -20.4676696Ha 2.43E-03 34.1m 3 Ef -18978.649452Ha -20.4670418Ha 1.17E-03 34.1m 4 Ef -18978.649363Ha -20.4669530Ha 8.21E-04 34.1m 5 Ef -18978.649327Ha -20.4669167Ha 5.59E-04 34.1m 6 Ef -18978.649326Ha -20.4669162Ha 9.06E-05 34.1m 7 Ef -18978.649346Ha -20.4669364Ha 3.88E-05 34.2m 8 Ef -18978.649351Ha -20.4669408Ha 1.84E-05 34.2m 9 Ef -18978.649352Ha -20.4669422Ha 1.10E-05 34.2m 10 Ef -18978.649353Ha -20.4669430Ha 6.64E-06 34.2m 11 Ef -18978.649354Ha -20.4669442Ha 2.30E-06 34.2m 12 Ef -18978.649355Ha -20.4669446Ha 9.98E-07 34.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16533Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11463Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.779540 18.364588 17.693638 0.000286 0.000421 0.000103 df S 12.828785 18.339611 21.184418 0.000261 0.000053 -0.000460 df Au 16.955744 21.182938 8.752670 -0.000340 -0.001004 -0.000532 df S 15.093665 23.211770 5.097955 0.000570 0.000072 0.000556 df Au 18.016485 24.342596 13.221347 -0.000077 -0.000066 0.000070 df Au 22.289476 27.271791 14.650243 -0.001566 -0.002417 0.001265 df Au 13.058523 25.752779 11.719819 0.002364 -0.002889 -0.001055 df Au 14.534805 15.378883 13.192157 0.000095 -0.000213 -0.000060 df Au 9.834894 17.698173 14.432238 0.002588 0.000979 0.001457 df Au 15.928597 10.380618 11.788882 0.001120 0.003700 -0.001323 df Au 23.245997 22.399705 13.380797 0.000114 -0.000065 0.000230 df Au 26.023339 20.051309 17.133623 0.003047 0.001028 0.001321 df Au 21.604901 25.546324 9.544631 0.001673 0.002664 -0.001424 df Au 27.812876 20.545803 12.019201 -0.003746 -0.000834 -0.001600 df Au 13.630852 20.903050 13.237182 0.000157 -0.000177 0.000126 df S 6.785210 14.657944 15.914241 -0.000125 -0.000466 0.000066 df S 31.631244 18.630925 10.458577 0.000278 -0.000219 0.000183 df Au 24.090623 16.910280 13.349492 0.000034 -0.000291 -0.000381 df Au 19.871204 21.767579 17.760136 0.000652 -0.000804 0.000184 df S 21.193250 24.333600 21.310158 -0.000359 -0.000098 -0.000582 df Au 21.965443 19.393430 8.830056 -0.000652 0.000960 -0.000217 df S 24.795300 20.149687 5.304171 0.000387 -0.000421 0.000339 df Au 24.411668 11.717701 14.721110 -0.001291 0.002159 0.001241 df S 20.493949 28.251913 6.032478 -0.000177 -0.000058 0.000259 df S 21.224062 31.393469 16.227114 -0.000070 0.000318 0.000111 df Au 19.773120 13.367239 13.334268 0.000161 0.000292 -0.000134 df S 28.480301 10.591208 16.376600 0.000090 0.000247 0.000069 df Au 23.456808 13.261722 9.604644 0.001701 -0.002491 -0.001077 df S 26.373199 12.956897 6.100423 0.000162 -0.000033 0.000088 df S 28.374630 18.368954 20.669285 0.000656 -0.000245 0.000010 df Au 16.214398 12.079457 16.950179 -0.001481 -0.003557 0.001512 df S 13.477310 10.955503 20.422441 -0.000338 -0.000074 -0.000218 df S 12.435853 8.031933 10.067395 -0.000025 0.000165 -0.000200 df S 12.820295 30.016264 10.135947 -0.000090 0.000284 -0.000009 df Au 20.777311 16.538417 17.794344 -0.000892 -0.000055 0.000692 df S 22.212779 14.088097 21.379332 0.000194 0.000308 -0.000773 df Au 17.895245 15.951063 8.767136 0.000899 0.000300 -0.000326 df S 17.268402 13.144408 5.201043 -0.000365 -0.000142 0.000065 df Au 14.228786 24.602344 16.892623 -0.001932 0.002496 0.001082 df Au 11.842759 17.836691 9.383412 -0.003174 -0.000314 -0.001041 df S 10.194568 15.500061 5.819316 -0.000254 -0.000299 -0.000491 df S 14.391435 27.528681 20.385187 -0.000209 0.000099 0.000041 df Au 10.143962 12.771072 18.123416 0.000489 0.000237 0.000010 df Au 11.290933 11.779193 7.980811 0.000548 0.000177 0.000343 df Au 17.776279 29.468392 18.260633 0.000141 -0.000405 -0.000207 df Au 16.677609 29.145478 8.112605 0.000249 -0.000128 -0.000129 df Au 28.432418 14.491774 18.501247 -0.000544 0.000081 -0.000091 df Au 28.999299 15.774257 8.306457 -0.000488 0.000110 0.000003 df Au 19.570876 9.940795 7.248825 0.000078 -0.000168 -0.000007 df S 22.015269 6.661415 9.016964 -0.000201 0.000066 0.000275 df Au 20.820381 7.069709 13.282245 0.000047 0.000084 -0.000002 df Au 21.068851 10.313307 19.328597 0.000814 -0.000543 0.000400 df S 19.743166 6.454018 17.551840 -0.000405 0.000282 -0.000527 df Au 26.456120 23.739187 7.331568 0.000358 0.000055 -0.000120 df S 28.068535 27.491751 9.097188 -0.000341 -0.000086 0.000053 df Au 28.229988 26.406697 13.405767 0.000018 -0.000069 0.000069 df Au 25.090719 25.205694 19.358332 0.000238 0.001320 0.000390 df S 29.165315 25.954102 17.733550 -0.000188 -0.000595 -0.000240 df Au 11.090900 22.955728 7.006843 -0.000333 0.000799 -0.000543 df S 6.981118 22.479781 8.647318 0.000154 -0.000156 0.000209 df Au 7.744197 23.203155 12.973781 0.000107 -0.000184 -0.000155 df Au 10.171273 21.217190 19.083443 -0.001038 -0.000806 0.000677 df S 7.519105 24.308599 17.279392 0.000351 0.000514 -0.000239 df Au 18.870098 18.867393 13.266721 -0.000266 -0.000016 0.000389 df C 6.755160 15.799295 6.193804 0.000026 -0.000001 -0.000042 df C 13.581327 5.945928 7.541873 -0.000134 -0.000166 0.000063 df C 4.852607 16.138341 18.388846 -0.000099 -0.000250 -0.000028 df C 13.106863 7.521258 20.070379 0.000038 0.000050 -0.000011 df C 4.276667 23.466738 18.194549 0.000060 -0.000057 0.000137 df C 5.151040 25.249327 7.638436 -0.000178 -0.000356 0.000007 df C 14.997590 20.699871 2.699400 -0.000015 0.000025 0.000076 df C 14.418337 20.293052 23.581956 0.000265 0.000111 0.000044 df C 11.640659 29.578599 19.840399 0.000069 0.000174 0.000033 df C 23.386577 32.226186 18.812413 -0.000054 0.000015 0.000026 df C 22.478058 31.057565 6.541094 0.000148 0.000110 -0.000128 df C 10.504558 30.170049 7.553775 0.000060 0.000176 -0.000170 df C 22.714683 21.489750 2.863177 -0.000178 -0.000045 -0.000147 df C 31.407710 27.688174 8.164836 0.000142 -0.000141 -0.000043 df C 30.059376 29.157267 18.733829 0.000043 -0.000134 0.000041 df C 22.022396 21.996979 23.746926 -0.000058 -0.000139 0.000116 df C 31.550496 19.701145 20.231547 -0.000106 -0.000038 -0.000032 df C 28.052195 8.222647 18.876425 0.000064 -0.000023 -0.000104 df C 27.836728 9.835942 6.503937 -0.000026 0.000128 -0.000062 df C 32.979732 20.626848 7.958184 -0.000092 0.000165 -0.000140 df C 19.486123 14.349786 2.814773 -0.000089 -0.000091 0.000299 df C 20.536901 3.681601 8.020161 0.000178 0.000050 -0.000123 df C 21.989596 4.044153 18.651551 -0.000088 -0.000153 0.000020 df C 19.680196 14.530449 23.719284 -0.000153 0.000141 0.000066 df H 5.851263 14.384746 4.975902 -0.000009 -0.000001 0.000003 df H 6.227131 17.712559 5.595773 -0.000012 0.000013 0.000052 df H 6.192163 15.511900 8.165937 -0.000005 0.000006 0.000009 df H 11.962930 5.399174 6.365494 0.000033 0.000060 -0.000034 df H 14.381247 4.260748 8.446505 0.000129 0.000083 -0.000017 df H 15.023677 6.882409 6.384396 -0.000009 0.000017 -0.000059 df H 6.001574 17.348725 19.618529 -0.000002 0.000089 -0.000017 df H 3.951457 14.637616 19.500406 0.000038 0.000019 -0.000006 df H 3.395106 17.268993 17.441369 0.000072 0.000094 -0.000004 df H 14.855711 6.638675 20.748531 -0.000020 -0.000006 0.000029 df H 12.792415 6.998978 18.091665 0.000035 -0.000014 -0.000023 df H 11.500078 6.923210 21.236913 -0.000033 -0.000015 -0.000047 df H 4.151516 23.575327 20.261540 0.000056 -0.000062 0.000004 df H 3.780464 21.567265 17.552449 -0.000065 0.000047 -0.000100 df H 3.004740 24.861932 17.336539 -0.000009 0.000031 0.000062 df H 3.249640 25.063319 8.445002 0.000093 0.000076 0.000138 df H 5.047366 25.222392 5.567867 0.000076 0.000065 0.000038 df H 6.020556 27.010344 8.280445 0.000022 0.000038 -0.000050 df H 14.356498 18.904390 3.506319 0.000038 -0.000006 -0.000009 df H 16.919198 20.504211 1.948499 -0.000026 0.000068 -0.000071 df H 13.713458 21.299318 1.186278 -0.000080 -0.000036 0.000043 df H 15.105134 22.071614 22.774580 -0.000078 0.000010 0.000013 df H 16.002772 19.177047 24.316877 -0.000059 -0.000039 0.000054 df H 13.064707 20.677268 25.105679 -0.000014 -0.000015 -0.000004 df H 11.870830 31.281158 21.001678 -0.000027 -0.000096 0.000057 df H 9.956446 28.525847 20.432382 -0.000035 -0.000025 -0.000049 df H 11.467634 30.087902 17.841281 -0.000039 -0.000073 -0.000012 df H 22.475717 33.677326 19.980782 0.000004 0.000015 0.000002 df H 25.105084 33.004990 17.950884 0.000015 -0.000046 0.000003 df H 23.854383 30.567848 19.965587 0.000011 -0.000011 0.000001 df H 22.490930 31.614594 8.535145 0.000009 -0.000004 0.000025 df H 21.727634 32.598133 5.372718 -0.000071 0.000032 0.000096 df H 24.404268 30.575732 5.947031 -0.000031 -0.000008 0.000026 df H 8.633975 30.408687 8.417653 -0.000035 -0.000108 0.000014 df H 10.547581 28.447459 6.401830 -0.000051 -0.000047 0.000051 df H 10.941424 31.825942 6.384137 -0.000020 0.000001 0.000063 df H 21.666217 19.911421 2.022474 0.000032 0.000016 -0.000013 df H 23.901315 22.390469 1.420753 0.000010 0.000115 0.000066 df H 21.404852 22.877611 3.665612 0.000028 0.000063 -0.000011 df H 31.490991 27.793110 6.095853 -0.000003 0.000014 0.000002 df H 32.478814 26.055140 8.838311 0.000015 0.000046 0.000064 df H 32.178704 29.427763 8.991291 -0.000009 0.000056 -0.000043 df H 28.676367 30.559752 18.108370 -0.000011 0.000049 0.000025 df H 31.914687 29.572634 17.904651 -0.000027 0.000047 -0.000074 df H 30.191176 29.162629 20.803295 0.000010 -0.000022 -0.000009 df H 20.242495 21.314639 24.561749 0.000000 0.000011 -0.000000 df H 23.138373 22.950716 25.211432 0.000045 -0.000009 -0.000013 df H 23.104973 20.421650 22.950740 0.000070 0.000021 0.000019 df H 31.491491 21.674417 20.863455 0.000003 -0.000012 0.000026 df H 32.126699 19.633511 18.244330 -0.000005 0.000005 -0.000003 df H 32.871115 18.611765 21.401867 0.000005 0.000031 0.000033 df H 27.785542 6.388392 17.947345 -0.000089 0.000027 -0.000017 df H 26.408422 8.665086 20.059164 0.000028 0.000003 0.000026 df H 29.773808 8.175054 20.031346 0.000003 -0.000017 -0.000008 df H 28.329395 9.489073 8.484701 -0.000035 -0.000027 -0.000008 df H 29.536611 9.770058 5.317952 0.000026 0.000006 0.000023 df H 26.465505 8.414930 5.872856 -0.000008 -0.000017 -0.000019 df H 34.120964 22.088064 8.887312 0.000034 -0.000026 0.000011 df H 31.494215 21.501760 6.806971 0.000005 -0.000010 0.000025 df H 34.205373 19.447065 6.770699 0.000061 0.000019 0.000026 df H 21.338121 14.765465 3.643035 -0.000005 0.000027 -0.000023 df H 18.647234 16.072158 2.022430 -0.000030 -0.000032 -0.000075 df H 19.679519 12.920387 1.325189 -0.000023 0.000033 -0.000078 df H 18.552667 3.601164 8.589563 0.000008 -0.000057 0.000080 df H 21.592442 2.135787 8.912063 -0.000021 0.000004 0.000031 df H 20.693076 3.549058 5.956794 -0.000062 0.000056 0.000017 df H 23.929306 4.521802 18.123585 0.000027 -0.000005 0.000014 df H 21.440653 2.241614 17.785462 0.000004 0.000026 -0.000015 df H 21.825308 3.915554 20.714787 0.000052 0.000080 0.000005 df H 19.871596 16.454069 24.465586 0.000036 -0.000016 0.000009 df H 19.962219 13.157246 25.247822 -0.000033 -0.000039 -0.000011 df H 17.809755 14.270882 22.869874 0.000019 -0.000050 0.000012 df binding energy -20.8668505Ha -567.81613eV -13094.408kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4657705Ha Electrostatic = -1.6807344Ha Exchange-correlation = 7.3736380Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3999058Ha ===================== Total DFT-D energy = -18979.0492605Ha Total Energy Binding E Time Iter Ef -18979.049261Ha -20.8668505Ha 34.4m 14 Df binding energy extrapolated to T=0K -20.8668505 Ha -567.81613 eV Evaluating last optimization step: Predicted energy change = -0.144E-04 Ha Actual energy change = -0.262E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350173 9.718121 9.363070 2 S 6.788701 9.704904 11.210311 3 Au 8.972593 11.209528 4.631714 4 S 7.987224 12.283140 2.697722 5 Au 9.533913 12.881547 6.996436 6 Au 11.795083 14.431610 7.752575 7 Au 6.910273 13.627784 6.201861 8 Au 7.691488 8.138154 6.980989 9 Au 5.204402 9.365470 7.637211 10 Au 8.429050 5.493186 6.238408 11 Au 12.301252 11.853413 7.080813 12 Au 13.770958 10.610696 9.066723 13 Au 11.432821 13.518532 5.050801 14 Au 14.717940 10.872371 6.360287 15 Au 7.213136 11.061418 7.004815 16 S 3.590578 7.756650 8.421454 17 S 16.738534 9.859061 5.534441 18 Au 12.748209 8.948535 7.064247 19 Au 10.515388 11.518907 9.398259 20 S 11.214985 12.876786 11.276850 21 Au 11.623612 10.262561 4.672664 22 S 13.121107 10.662755 2.806846 23 Au 12.918099 6.200740 7.790076 24 S 10.844931 14.950269 3.192250 25 S 11.231290 16.612708 8.587019 26 Au 10.463485 7.073638 7.056191 27 S 15.071126 5.604626 8.666123 28 Au 12.412808 7.017801 5.082559 29 S 13.956096 6.856495 3.228205 30 S 15.015208 9.720432 10.937715 31 Au 8.580290 6.392173 8.969648 32 S 7.131885 5.797403 10.807090 33 S 6.580770 4.250316 5.327436 34 S 6.784208 15.883923 5.363712 35 Au 10.994879 8.751753 9.416361 36 S 11.754496 7.455100 11.313455 37 Au 9.469756 8.440939 4.639368 38 S 9.138045 6.955721 2.752274 39 Au 7.529549 13.019000 8.939191 40 Au 6.266918 9.438770 4.965488 41 S 5.394733 8.202279 3.079449 42 S 7.615619 14.567551 10.787376 43 Au 5.367954 6.758160 9.590499 44 Au 5.974905 6.233281 4.223263 45 Au 9.406802 15.594001 9.663111 46 Au 8.825411 15.423123 4.293006 47 Au 15.045788 7.668716 9.790439 48 Au 15.345768 8.347378 4.395588 49 Au 10.356462 5.260442 3.835913 50 S 11.649979 3.525069 4.771572 51 Au 11.017671 3.741129 7.028662 52 Au 11.149156 5.457567 10.228253 53 S 10.447633 3.415319 9.288034 54 Au 13.999976 12.562237 3.879699 55 S 14.853229 14.548008 4.814024 56 Au 14.938666 13.973822 7.094026 57 Au 13.277437 13.338279 10.243988 58 S 15.433620 13.734319 9.384190 59 Au 5.869052 12.147648 3.707862 60 S 3.694248 11.895788 4.575964 61 Au 4.098053 12.278581 6.865429 62 Au 5.382406 11.227654 10.098523 63 S 3.978939 12.863557 9.143860 64 Au 9.985626 9.984194 7.020446 65 C 3.574677 8.360627 3.277620 66 C 7.186929 3.146449 3.990987 67 C 2.567889 8.540042 9.730958 68 C 6.935853 3.980079 10.620787 69 C 2.263115 12.418063 9.628141 70 C 2.725813 13.361368 4.042086 71 C 7.936383 10.953900 1.428461 72 C 7.629855 10.738620 12.479034 73 C 6.159971 15.652321 10.499087 74 C 12.375644 17.053363 9.955100 75 C 11.894876 16.434956 3.461398 76 C 5.558772 15.965302 3.997285 77 C 12.020093 11.371886 1.515128 78 C 16.620244 14.651951 4.320645 79 C 15.906736 15.429361 9.913515 80 C 11.653750 11.640300 12.566332 81 C 16.695803 10.425397 10.706074 82 C 14.844582 4.351237 9.988974 83 C 14.730562 5.204956 3.441735 84 C 17.452123 10.915258 4.211289 85 C 10.311612 7.593580 1.489514 86 C 10.867660 1.948219 4.244087 87 C 11.636393 2.140074 9.869976 88 C 10.414311 7.689183 12.551704 89 H 3.096355 7.612080 2.633134 90 H 3.295256 9.373082 2.961155 91 H 3.276751 8.208544 4.321228 92 H 6.330510 2.857120 3.368474 93 H 7.610228 2.254691 4.469698 94 H 7.950187 3.642014 3.378477 95 H 3.175896 9.180550 10.381678 96 H 2.091021 7.745893 10.319171 97 H 1.796613 9.138358 9.229575 98 H 7.861304 3.513036 10.979650 99 H 6.769455 3.703700 9.573697 100 H 6.085579 3.663605 11.238090 101 H 2.196888 12.475526 10.721945 102 H 2.000535 11.412905 9.288356 103 H 1.590040 13.156368 9.174102 104 H 1.719635 13.262937 4.468903 105 H 2.670951 13.347115 2.946389 106 H 3.185941 14.293258 4.381823 107 H 7.597132 10.003772 1.855464 108 H 8.953254 10.850361 1.031101 109 H 7.256849 11.271114 0.627751 110 H 7.993293 11.679795 12.051789 111 H 8.468302 10.148056 12.867937 112 H 6.913545 10.941939 13.285353 113 H 6.281773 16.553276 11.113609 114 H 5.268725 15.095228 10.812351 115 H 6.068411 15.921832 9.441199 116 H 11.893637 17.821273 10.573374 117 H 13.285038 17.465488 9.499199 118 H 12.623196 16.175809 10.565334 119 H 11.901687 16.729723 4.516604 120 H 11.497769 17.250189 2.843120 121 H 12.914183 16.179980 3.147033 122 H 4.568903 16.091584 4.454430 123 H 5.581540 15.053747 3.387703 124 H 5.789952 16.841563 3.378340 125 H 11.465268 10.536670 1.070247 126 H 12.648031 11.848526 0.751830 127 H 11.326960 12.106310 1.939758 128 H 16.664315 14.707480 3.225787 129 H 17.187048 13.787786 4.677033 130 H 17.028237 15.572502 4.757986 131 H 15.174880 16.171524 9.582537 132 H 16.888525 15.649164 9.474734 133 H 15.976482 15.432199 11.008630 134 H 10.711867 11.279221 12.997518 135 H 12.244300 12.144996 13.341315 136 H 12.226625 10.806672 12.145008 137 H 16.664579 11.469607 11.040465 138 H 17.000717 10.389607 9.654484 139 H 17.394645 9.848922 11.325380 140 H 14.703476 3.380591 9.497326 141 H 13.974735 4.585366 10.614853 142 H 15.755621 4.326052 10.600132 143 H 14.991270 5.021401 4.489910 144 H 15.630101 5.170092 2.814139 145 H 14.004942 4.452989 3.107782 146 H 18.056036 11.688500 4.702963 147 H 16.666021 11.378241 3.602094 148 H 18.100704 10.290944 3.582899 149 H 11.291647 7.813547 1.927811 150 H 9.867691 8.505020 1.070224 151 H 10.413953 6.837174 0.701260 152 H 9.817649 1.905654 4.545401 153 H 11.426228 1.130210 4.716061 154 H 10.950304 1.878080 3.152200 155 H 12.662844 2.392834 9.590588 156 H 11.345905 1.186211 9.411661 157 H 11.549456 2.072022 10.961793 158 H 10.515596 8.707118 12.946631 159 H 10.563551 6.962515 13.360572 160 H 9.424516 7.551825 12.102216 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.149E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.101214 Norm of Displacement of Cartesian Coordinates: 0.086434 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 81 -18979.0492605 -0.0000262 0.000355 0.022256 Step 81 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.262461E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.355048E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.222559E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649220Ha -20.4668101Ha 1.52E-02 34.4m 1 Ef -18978.641884Ha -20.4594735Ha 1.18E-02 34.4m 2 Ef -18978.650027Ha -20.4676166Ha 2.43E-03 34.5m 3 Ef -18978.649398Ha -20.4669883Ha 1.17E-03 34.5m 4 Ef -18978.649310Ha -20.4669000Ha 8.20E-04 34.5m 5 Ef -18978.649274Ha -20.4668640Ha 5.59E-04 34.5m 6 Ef -18978.649273Ha -20.4668633Ha 9.05E-05 34.6m 7 Ef -18978.649294Ha -20.4668836Ha 3.87E-05 34.6m 8 Ef -18978.649298Ha -20.4668879Ha 1.83E-05 34.6m 9 Ef -18978.649299Ha -20.4668893Ha 1.10E-05 34.6m 10 Ef -18978.649300Ha -20.4668902Ha 6.63E-06 34.6m 11 Ef -18978.649301Ha -20.4668913Ha 2.30E-06 34.7m 12 Ef -18978.649302Ha -20.4668918Ha 9.98E-07 34.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16533Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11460Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776784 18.359761 17.692379 0.000211 0.000416 0.000101 df S 12.823937 18.339292 21.180992 0.000186 -0.000022 -0.000542 df Au 16.954111 21.180323 8.751390 -0.000345 -0.001004 -0.000550 df S 15.092427 23.207325 5.095027 0.000539 0.000077 0.000502 df Au 18.018273 24.342128 13.218097 0.000000 -0.000028 0.000062 df Au 22.292751 27.267995 14.650458 -0.001610 -0.002458 0.001252 df Au 13.060457 25.752339 11.716086 0.002360 -0.002811 -0.001115 df Au 14.531839 15.378414 13.189975 0.000171 -0.000247 -0.000050 df Au 9.832986 17.699560 14.432588 0.002504 0.000885 0.001536 df Au 15.926718 10.381348 11.790044 0.001094 0.003759 -0.001311 df Au 23.244639 22.395772 13.383505 0.000014 0.000046 0.000226 df Au 26.025476 20.046878 17.135038 0.003067 0.000971 0.001388 df Au 21.608093 25.540886 9.545265 0.001676 0.002581 -0.001343 df Au 27.812464 20.544993 12.018780 -0.003728 -0.000841 -0.001654 df Au 13.630525 20.903369 13.237553 0.000180 -0.000224 0.000133 df S 6.780912 14.663268 15.912881 -0.000011 -0.000409 0.000056 df S 31.634083 18.635714 10.457255 0.000352 -0.000133 0.000151 df Au 24.089238 16.910309 13.349470 -0.000025 -0.000261 -0.000388 df Au 19.866002 21.767850 17.759533 0.000693 -0.000806 0.000188 df S 21.193228 24.333039 21.308180 -0.000385 0.000014 -0.000645 df Au 21.964021 19.389635 8.829953 -0.000620 0.000918 -0.000234 df S 24.793505 20.149068 5.304590 0.000412 -0.000403 0.000405 df Au 24.409558 11.718324 14.725414 -0.001203 0.002130 0.001296 df S 20.496010 28.245936 6.032101 -0.000215 -0.000033 0.000271 df S 21.230629 31.389640 16.227530 0.000146 0.000296 0.000191 df Au 19.769209 13.368065 13.337545 -0.000036 0.000388 -0.000171 df S 28.478663 10.590480 16.380054 0.000128 0.000149 0.000069 df Au 23.450500 13.260631 9.607911 0.001641 -0.002464 -0.001087 df S 26.370147 12.958637 6.106770 -0.000017 -0.000004 0.000050 df S 28.376131 18.370246 20.673291 0.000561 -0.000125 0.000093 df Au 16.209133 12.082818 16.950726 -0.001495 -0.003488 0.001390 df S 13.471698 10.963189 20.424375 -0.000379 -0.000033 -0.000200 df S 12.436898 8.028818 10.070064 0.000069 0.000082 -0.000189 df S 12.822548 30.014392 10.130204 0.000038 0.000235 -0.000002 df Au 20.778699 16.540372 17.793585 -0.000844 -0.000010 0.000575 df S 22.211728 14.088228 21.379507 0.000224 0.000297 -0.000763 df Au 17.892996 15.947985 8.768303 0.000876 0.000261 -0.000284 df S 17.268286 13.144173 5.200137 -0.000305 -0.000106 0.000086 df Au 14.233943 24.604106 16.890561 -0.001866 0.002555 0.001089 df Au 11.840584 17.838728 9.383807 -0.003148 -0.000271 -0.000985 df S 10.192869 15.496313 5.822231 -0.000266 -0.000397 -0.000508 df S 14.396533 27.526268 20.386258 -0.000199 0.000051 0.000027 df Au 10.139641 12.774817 18.120065 0.000469 0.000248 -0.000073 df Au 11.289237 11.777090 7.984689 0.000490 0.000299 0.000308 df Au 17.780043 29.465439 18.259447 0.000070 -0.000480 -0.000187 df Au 16.679853 29.141743 8.109928 0.000215 -0.000102 -0.000114 df Au 28.432083 14.490953 18.505980 -0.000542 0.000019 -0.000102 df Au 28.999424 15.777541 8.309358 -0.000395 0.000100 0.000045 df Au 19.569958 9.940604 7.248486 0.000108 -0.000185 -0.000036 df S 22.012417 6.661323 9.018458 -0.000202 0.000134 0.000206 df Au 20.817015 7.064475 13.284678 0.000097 -0.000056 0.000073 df Au 21.066247 10.313187 19.329782 0.000850 -0.000603 0.000445 df S 19.739579 6.453412 17.555193 -0.000497 0.000349 -0.000496 df Au 26.455305 23.738254 7.330628 0.000301 0.000031 -0.000168 df S 28.068351 27.490070 9.098111 -0.000276 -0.000079 -0.000009 df Au 28.234598 26.404161 13.406849 0.000086 -0.000036 0.000158 df Au 25.091975 25.202426 19.357772 0.000264 0.001304 0.000405 df S 29.167184 25.951822 17.734995 -0.000217 -0.000599 -0.000232 df Au 11.089601 22.952966 7.004112 -0.000323 0.000798 -0.000555 df S 6.979277 22.480680 8.645500 0.000059 -0.000159 0.000150 df Au 7.744594 23.211113 12.971230 0.000075 -0.000112 -0.000093 df Au 10.172093 21.221016 19.078778 -0.001026 -0.000811 0.000676 df S 7.523377 24.316562 17.277011 0.000334 0.000487 -0.000172 df Au 18.867465 18.865179 13.266551 -0.000283 -0.000122 0.000415 df C 6.753731 15.795811 6.196696 0.000095 -0.000023 0.000021 df C 13.584007 5.945032 7.544169 -0.000077 -0.000075 0.000160 df C 4.851601 16.144682 18.389671 -0.000111 -0.000166 -0.000094 df C 13.103802 7.528052 20.078514 0.000131 0.000051 -0.000055 df C 4.280914 23.475330 18.190434 0.000221 -0.000016 0.000063 df C 5.153300 25.250903 7.633299 -0.000186 -0.000629 0.000013 df C 14.997790 20.693104 2.699271 0.000115 0.000067 0.000176 df C 14.416912 20.292375 23.576967 0.000227 0.000141 -0.000010 df C 11.643911 29.574909 19.846044 0.000022 0.000092 0.000043 df C 23.390206 32.223834 18.813619 -0.000102 0.000049 -0.000107 df C 22.478695 31.052625 6.539557 0.000163 0.000057 -0.000102 df C 10.508864 30.166110 7.545680 -0.000055 -0.000043 -0.000125 df C 22.711425 21.488334 2.864418 -0.000213 -0.000024 -0.000049 df C 31.405881 27.690080 8.162995 -0.000022 -0.000060 0.000043 df C 30.057254 29.156777 18.732414 -0.000004 -0.000172 0.000005 df C 22.020384 21.993809 23.743676 -0.000137 -0.000247 0.000067 df C 31.552637 19.700943 20.231407 -0.000079 0.000091 -0.000041 df C 28.051917 8.222159 18.879965 -0.000022 0.000038 -0.000135 df C 27.840022 9.840427 6.513138 0.000008 0.000065 -0.000089 df C 32.977006 20.631361 7.954345 -0.000168 0.000144 -0.000022 df C 19.486412 14.350207 2.815062 -0.000226 -0.000079 0.000302 df C 20.534157 3.682997 8.017741 0.000169 0.000171 -0.000086 df C 21.990520 4.046700 18.652885 -0.000145 -0.000107 -0.000008 df C 19.679282 14.530616 23.719587 -0.000129 0.000110 0.000050 df H 5.849765 14.382566 4.977289 -0.000014 0.000026 -0.000024 df H 6.225435 17.709403 5.599650 -0.000042 0.000015 0.000028 df H 6.190268 15.506953 8.168445 -0.000006 0.000001 -0.000001 df H 11.966320 5.395922 6.367626 0.000020 0.000020 -0.000075 df H 14.385519 4.260529 8.448620 0.000103 0.000078 -0.000009 df H 15.024970 6.882900 6.386051 -0.000027 0.000021 -0.000085 df H 6.001789 17.357585 19.615831 0.000012 0.000061 0.000017 df H 3.954730 14.644481 19.505652 0.000050 0.000010 0.000044 df H 3.390473 17.271756 17.443637 0.000063 0.000052 -0.000012 df H 14.853323 6.647667 20.757570 -0.000048 0.000001 0.000060 df H 12.787877 7.002536 18.100934 -0.000010 -0.000000 -0.000010 df H 11.498082 6.930576 21.246957 -0.000038 -0.000038 -0.000032 df H 4.154188 23.581475 20.257572 0.000017 -0.000081 0.000030 df H 3.783961 21.576732 17.546238 -0.000075 0.000055 -0.000100 df H 3.009092 24.871394 17.333546 -0.000037 0.000023 0.000067 df H 3.249964 25.067030 8.435856 0.000089 0.000122 0.000197 df H 5.055224 25.227423 5.562369 0.000146 0.000160 0.000004 df H 6.022339 27.011407 8.278049 0.000025 0.000105 -0.000066 df H 14.353273 18.898881 3.506417 -0.000024 -0.000012 -0.000046 df H 16.920082 20.494764 1.950929 -0.000020 0.000058 -0.000077 df H 13.715911 21.291709 1.183693 -0.000121 -0.000058 0.000026 df H 15.103600 22.070689 22.769018 -0.000061 0.000004 0.000034 df H 16.002287 19.176221 24.309875 -0.000020 -0.000031 0.000061 df H 13.065711 20.677282 25.102757 -0.000000 0.000003 0.000023 df H 11.881369 31.284661 20.995283 -0.000044 -0.000051 0.000036 df H 9.963215 28.526069 20.454638 -0.000007 -0.000021 -0.000042 df H 11.458606 30.072839 17.845195 -0.000028 -0.000048 -0.000013 df H 22.477782 33.674836 19.980958 -0.000003 0.000007 0.000012 df H 25.109086 33.003195 17.953509 -0.000005 -0.000060 0.000015 df H 23.857911 30.566298 19.968141 0.000009 -0.000017 0.000022 df H 22.490950 31.610782 8.533271 -0.000020 0.000016 0.000012 df H 21.727238 32.592413 5.370728 -0.000073 0.000049 0.000100 df H 24.405090 30.571921 5.945335 -0.000044 -0.000001 0.000009 df H 8.637591 30.405869 8.407470 -0.000001 -0.000025 0.000010 df H 10.554445 28.444074 6.393229 0.000012 0.000010 0.000012 df H 10.946748 31.822206 6.376325 -0.000020 0.000042 0.000034 df H 21.671204 19.908205 2.016619 0.000041 0.000007 -0.000059 df H 23.896449 22.397284 1.425789 0.000003 0.000116 0.000047 df H 21.394514 22.868836 3.667744 0.000009 0.000059 -0.000040 df H 31.488461 27.789597 6.093602 0.000037 -0.000045 -0.000045 df H 32.480514 26.060321 8.839123 0.000029 0.000033 0.000045 df H 32.175018 29.432697 8.984995 0.000015 0.000063 -0.000036 df H 28.674870 30.557333 18.101415 0.000003 0.000030 0.000009 df H 31.914127 29.572093 17.906617 -0.000023 0.000057 -0.000070 df H 30.184564 29.166575 20.802188 0.000013 0.000001 0.000014 df H 20.240257 21.311928 24.558310 0.000005 0.000023 0.000030 df H 23.136892 22.946126 25.208849 0.000079 -0.000015 0.000000 df H 23.103232 20.418999 22.946917 0.000116 0.000044 0.000042 df H 31.494864 21.674733 20.861361 -0.000013 -0.000046 0.000026 df H 32.127138 19.630228 18.243806 0.000015 -0.000038 0.000002 df H 32.874100 18.611835 21.401182 0.000043 0.000005 0.000008 df H 27.785626 6.387327 17.951758 -0.000042 -0.000007 -0.000010 df H 26.409423 8.664634 20.064371 0.000052 0.000017 0.000040 df H 29.774700 8.174722 20.033191 0.000017 -0.000036 -0.000027 df H 28.332011 9.496440 8.494608 -0.000023 -0.000011 -0.000001 df H 29.541278 9.778225 5.328987 0.000033 0.000023 0.000038 df H 26.473128 8.415393 5.881921 0.000006 -0.000030 -0.000003 df H 34.121520 22.091531 8.881074 0.000053 -0.000050 0.000009 df H 31.489132 21.507155 6.806732 -0.000000 -0.000027 -0.000011 df H 34.199232 19.451850 6.762832 0.000076 0.000022 -0.000012 df H 21.337389 14.768687 3.644354 0.000025 0.000015 -0.000046 df H 18.646772 16.071081 2.020342 -0.000009 -0.000014 -0.000064 df H 19.683886 12.919614 1.327190 0.000033 0.000017 -0.000058 df H 18.549887 3.601552 8.586866 -0.000005 -0.000068 0.000064 df H 21.589512 2.135587 8.907456 -0.000008 -0.000040 0.000025 df H 20.689844 3.552202 5.954099 -0.000085 0.000016 -0.000019 df H 23.928081 4.523817 18.116507 0.000037 -0.000012 0.000009 df H 21.439614 2.242028 17.792461 0.000025 0.000013 -0.000015 df H 21.835349 3.921780 20.717106 0.000120 0.000073 0.000029 df H 19.869299 16.454781 24.465045 0.000018 0.000011 0.000021 df H 19.962315 13.158370 25.248835 -0.000038 -0.000043 -0.000007 df H 17.808728 14.269484 22.870844 0.000008 -0.000052 0.000026 df binding energy -20.8668763Ha -567.81684eV -13094.424kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4782591Ha Electrostatic = -1.6686488Ha Exchange-correlation = 7.3740938Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3999845Ha ===================== Total DFT-D energy = -18979.0492864Ha Total Energy Binding E Time Iter Ef -18979.049286Ha -20.8668763Ha 34.8m 14 Df binding energy extrapolated to T=0K -20.8668763 Ha -567.81684 eV Evaluating last optimization step: Predicted energy change = -0.149E-04 Ha Actual energy change = -0.259E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.348715 9.715567 9.362404 2 S 6.786135 9.704735 11.208498 3 Au 8.971729 11.208144 4.631036 4 S 7.986568 12.280787 2.696172 5 Au 9.534859 12.881299 6.994715 6 Au 11.796816 14.429602 7.752689 7 Au 6.911296 13.627551 6.199886 8 Au 7.689918 8.137906 6.979834 9 Au 5.203392 9.366204 7.637397 10 Au 8.428056 5.493573 6.239023 11 Au 12.300533 11.851332 7.082246 12 Au 13.772089 10.608351 9.067472 13 Au 11.434511 13.515655 5.051137 14 Au 14.717722 10.871942 6.360064 15 Au 7.212963 11.061586 7.005011 16 S 3.588304 7.759467 8.420734 17 S 16.740036 9.861595 5.533741 18 Au 12.747476 8.948550 7.064235 19 Au 10.512636 11.519050 9.397940 20 S 11.214973 12.876490 11.275803 21 Au 11.622860 10.260553 4.672610 22 S 13.120158 10.662427 2.807068 23 Au 12.916982 6.201070 7.792354 24 S 10.846021 14.947105 3.192050 25 S 11.234765 16.610682 8.587239 26 Au 10.461415 7.074075 7.057925 27 S 15.070260 5.604241 8.667951 28 Au 12.409470 7.017224 5.084288 29 S 13.954481 6.857415 3.231563 30 S 15.016002 9.721115 10.939834 31 Au 8.577504 6.393952 8.969938 32 S 7.128916 5.801470 10.808114 33 S 6.581323 4.248668 5.328848 34 S 6.785400 15.882932 5.360673 35 Au 10.995614 8.752788 9.415959 36 S 11.753940 7.455169 11.313548 37 Au 9.468566 8.439310 4.639986 38 S 9.137983 6.955597 2.751794 39 Au 7.532278 13.019932 8.938100 40 Au 6.265767 9.439848 4.965697 41 S 5.393834 8.200296 3.080992 42 S 7.618317 14.566274 10.787943 43 Au 5.365667 6.760142 9.588726 44 Au 5.974007 6.232168 4.225316 45 Au 9.408794 15.592439 9.662483 46 Au 8.826598 15.421146 4.291589 47 Au 15.045611 7.668282 9.792943 48 Au 15.345834 8.349115 4.397123 49 Au 10.355976 5.260341 3.835734 50 S 11.648470 3.525020 4.772363 51 Au 11.015890 3.738359 7.029949 52 Au 11.147778 5.457503 10.228880 53 S 10.445735 3.414999 9.289808 54 Au 13.999544 12.561743 3.879201 55 S 14.853132 14.547119 4.814513 56 Au 14.941106 13.972480 7.094599 57 Au 13.278101 13.336549 10.243692 58 S 15.434609 13.733113 9.384955 59 Au 5.868364 12.146187 3.706417 60 S 3.693274 11.896264 4.575002 61 Au 4.098262 12.282792 6.864080 62 Au 5.382840 11.229678 10.096055 63 S 3.981200 12.867770 9.142601 64 Au 9.984233 9.983023 7.020357 65 C 3.573921 8.358783 3.279150 66 C 7.188347 3.145976 3.992202 67 C 2.567357 8.543398 9.731395 68 C 6.934233 3.983673 10.625092 69 C 2.265362 12.422610 9.625963 70 C 2.727009 13.362203 4.039368 71 C 7.936489 10.950319 1.428393 72 C 7.629101 10.738263 12.476394 73 C 6.161693 15.650368 10.502074 74 C 12.377564 17.052119 9.955738 75 C 11.895213 16.432341 3.460584 76 C 5.561052 15.963218 3.993002 77 C 12.018369 11.371136 1.515785 78 C 16.619277 14.652959 4.319671 79 C 15.905614 15.429102 9.912767 80 C 11.652686 11.638623 12.564612 81 C 16.696936 10.425290 10.706000 82 C 14.844435 4.350979 9.990847 83 C 14.732305 5.207330 3.446604 84 C 17.450680 10.917646 4.209258 85 C 10.311765 7.593802 1.489667 86 C 10.866208 1.948958 4.242806 87 C 11.636882 2.141422 9.870682 88 C 10.413827 7.689271 12.551865 89 H 3.095562 7.610926 2.633868 90 H 3.294358 9.371412 2.963207 91 H 3.275749 8.205926 4.322555 92 H 6.332304 2.855399 3.369603 93 H 7.612489 2.254575 4.470817 94 H 7.950872 3.642274 3.379353 95 H 3.176010 9.185238 10.380251 96 H 2.092753 7.749526 10.321946 97 H 1.794161 9.139819 9.230775 98 H 7.860040 3.517794 10.984433 99 H 6.767053 3.705583 9.578602 100 H 6.084523 3.667503 11.243405 101 H 2.198301 12.478779 10.719845 102 H 2.002386 11.417915 9.285069 103 H 1.592343 13.161375 9.172517 104 H 1.719807 13.264901 4.464063 105 H 2.675109 13.349778 2.943479 106 H 3.186885 14.293821 4.380555 107 H 7.595425 10.000857 1.855516 108 H 8.953722 10.845362 1.032387 109 H 7.258148 11.267087 0.626383 110 H 7.992481 11.679306 12.048845 111 H 8.468046 10.147619 12.864232 112 H 6.914076 10.941946 13.283807 113 H 6.287350 16.555129 11.110225 114 H 5.272306 15.095345 10.824128 115 H 6.063633 15.913861 9.443270 116 H 11.894730 17.819956 10.573468 117 H 13.287156 17.464539 9.500588 118 H 12.625063 16.174988 10.566685 119 H 11.901698 16.727705 4.515612 120 H 11.497559 17.247162 2.842067 121 H 12.914617 16.177964 3.146136 122 H 4.570816 16.090093 4.449042 123 H 5.585172 15.051956 3.383151 124 H 5.792770 16.839586 3.374206 125 H 11.467907 10.534968 1.067149 126 H 12.645456 11.852132 0.754495 127 H 11.321489 12.101667 1.940887 128 H 16.662976 14.705621 3.224595 129 H 17.187948 13.790528 4.677462 130 H 17.026286 15.575113 4.754655 131 H 15.174088 16.170244 9.578856 132 H 16.888229 15.648878 9.475774 133 H 15.972983 15.434287 11.008044 134 H 10.710682 11.277787 12.995698 135 H 12.243516 12.142567 13.339948 136 H 12.225704 10.805269 12.142986 137 H 16.666364 11.469775 11.039357 138 H 17.000949 10.387869 9.654206 139 H 17.396225 9.848959 11.325018 140 H 14.703520 3.380028 9.499661 141 H 13.975265 4.585127 10.617608 142 H 15.756093 4.325876 10.601108 143 H 14.992655 5.025300 4.495153 144 H 15.632571 5.174414 2.819978 145 H 14.008976 4.453234 3.112579 146 H 18.056331 11.690335 4.699662 147 H 16.663331 11.381096 3.601968 148 H 18.097454 10.293475 3.578736 149 H 11.291260 7.815253 1.928509 150 H 9.867447 8.504450 1.069119 151 H 10.416264 6.836765 0.702319 152 H 9.816178 1.905859 4.543974 153 H 11.424678 1.130104 4.713623 154 H 10.948594 1.879744 3.150774 155 H 12.662195 2.393901 9.586843 156 H 11.345355 1.186430 9.415365 157 H 11.554769 2.075317 10.963020 158 H 10.514380 8.707495 12.946344 159 H 10.563602 6.963109 13.361108 160 H 9.423973 7.551086 12.102729 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.165E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.134001 Norm of Displacement of Cartesian Coordinates: 0.103483 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 82 -18979.0492864 -0.0000259 0.000352 0.022328 Step 82 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.258620E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.352323E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.223275E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649222Ha -20.4668124Ha 1.52E-02 34.8m 1 Ef -18978.641866Ha -20.4594561Ha 1.18E-02 34.9m 2 Ef -18978.650016Ha -20.4676063Ha 2.43E-03 34.9m 3 Ef -18978.649384Ha -20.4669742Ha 1.17E-03 34.9m 4 Ef -18978.649296Ha -20.4668857Ha 8.20E-04 34.9m 5 Ef -18978.649259Ha -20.4668493Ha 5.58E-04 34.9m 6 Ef -18978.649258Ha -20.4668482Ha 9.06E-05 35.0m 7 Ef -18978.649279Ha -20.4668685Ha 3.87E-05 35.0m 8 Ef -18978.649283Ha -20.4668729Ha 1.85E-05 35.0m 9 Ef -18978.649284Ha -20.4668744Ha 1.10E-05 35.0m 10 Ef -18978.649285Ha -20.4668751Ha 6.66E-06 35.0m 11 Ef -18978.649286Ha -20.4668762Ha 2.36E-06 35.1m 12 Ef -18978.649287Ha -20.4668766Ha 1.06E-06 35.1m 13 Ef -18978.649287Ha -20.4668768Ha 6.32E-07 35.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16532Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11459Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.773977 18.354752 17.692748 0.000176 0.000406 0.000140 df S 12.818002 18.342898 21.178125 0.000186 -0.000030 -0.000570 df Au 16.951588 21.176845 8.751075 -0.000337 -0.001036 -0.000532 df S 15.088755 23.201066 5.092739 0.000493 0.000071 0.000448 df Au 18.019467 24.342148 13.214905 0.000067 0.000023 0.000042 df Au 22.296429 27.264099 14.650801 -0.001657 -0.002476 0.001257 df Au 13.060510 25.751819 11.713321 0.002343 -0.002691 -0.001157 df Au 14.528542 15.377897 13.188117 0.000207 -0.000259 -0.000054 df Au 9.831027 17.700463 14.433935 0.002393 0.000740 0.001627 df Au 15.926005 10.381252 11.791639 0.001111 0.003826 -0.001257 df Au 23.243000 22.391356 13.387099 -0.000050 0.000149 0.000192 df Au 26.028781 20.041757 17.136621 0.003087 0.000888 0.001446 df Au 21.611781 25.534851 9.546680 0.001707 0.002474 -0.001216 df Au 27.811862 20.544495 12.019335 -0.003717 -0.000868 -0.001665 df Au 13.629758 20.903984 13.238640 0.000207 -0.000245 0.000085 df S 6.776027 14.668703 15.910620 0.000101 -0.000332 0.000005 df S 31.636437 18.641335 10.456536 0.000385 -0.000037 0.000088 df Au 24.087640 16.910614 13.350656 -0.000060 -0.000150 -0.000361 df Au 19.859282 21.768832 17.760772 0.000706 -0.000828 0.000235 df S 21.197019 24.332922 21.306096 -0.000310 0.000048 -0.000672 df Au 21.962045 19.385167 8.830006 -0.000597 0.000844 -0.000273 df S 24.790708 20.149195 5.305222 0.000330 -0.000355 0.000413 df Au 24.407929 11.717624 14.730802 -0.001119 0.002059 0.001332 df S 20.497272 28.239822 6.032276 -0.000185 0.000029 0.000207 df S 21.238462 31.386596 16.225672 0.000305 0.000247 0.000239 df Au 19.765432 13.368735 13.342513 -0.000237 0.000464 -0.000206 df S 28.478012 10.588497 16.384405 0.000207 0.000012 0.000044 df Au 23.443560 13.257837 9.613397 0.001512 -0.002467 -0.001050 df S 26.367896 12.959056 6.115621 -0.000180 0.000015 -0.000022 df S 28.378706 18.371788 20.677422 0.000422 0.000059 0.000180 df Au 16.202951 12.085388 16.951073 -0.001462 -0.003407 0.001221 df S 13.465580 10.970115 20.427293 -0.000348 -0.000030 -0.000100 df S 12.439379 8.023490 10.072421 0.000119 -0.000069 -0.000163 df S 12.822964 30.011420 10.125130 0.000158 0.000136 -0.000000 df Au 20.779740 16.543205 17.794029 -0.000816 0.000070 0.000435 df S 22.207857 14.087042 21.381101 0.000177 0.000259 -0.000689 df Au 17.890687 15.944812 8.769658 0.000852 0.000258 -0.000271 df S 17.269737 13.144560 5.198704 -0.000284 -0.000078 0.000149 df Au 14.238132 24.607117 16.888241 -0.001827 0.002565 0.001051 df Au 11.838611 17.841701 9.385177 -0.003106 -0.000227 -0.000946 df S 10.192829 15.492419 5.827134 -0.000273 -0.000442 -0.000468 df S 14.402367 27.527661 20.385708 -0.000191 0.000057 0.000023 df Au 10.134352 12.778791 18.117221 0.000399 0.000282 -0.000187 df Au 11.289577 11.773586 7.988443 0.000449 0.000429 0.000236 df Au 17.785058 29.464770 18.256623 0.000023 -0.000538 -0.000164 df Au 16.679969 29.137156 8.107254 0.000122 -0.000058 -0.000070 df Au 28.432687 14.489440 18.511666 -0.000514 -0.000026 -0.000104 df Au 28.999901 15.781245 8.313132 -0.000268 0.000117 0.000090 df Au 19.569808 9.940604 7.247868 0.000130 -0.000133 -0.000072 df S 22.010774 6.660429 9.018817 -0.000152 0.000168 0.000065 df Au 20.812923 7.057798 13.286266 0.000132 -0.000170 0.000134 df Au 21.062174 10.312388 19.330829 0.000901 -0.000650 0.000482 df S 19.734112 6.452182 17.558379 -0.000601 0.000385 -0.000387 df Au 26.454589 23.738066 7.329495 0.000254 -0.000024 -0.000221 df S 28.068300 27.490024 9.098519 -0.000141 -0.000028 -0.000057 df Au 28.241815 26.401574 13.406775 0.000124 -0.000001 0.000217 df Au 25.095563 25.198712 19.354865 0.000191 0.001295 0.000406 df S 29.172799 25.947354 17.735228 -0.000191 -0.000643 -0.000195 df Au 11.085589 22.949041 7.001459 -0.000310 0.000802 -0.000568 df S 6.974276 22.480638 8.643201 -0.000020 -0.000251 0.000097 df Au 7.741234 23.221195 12.967701 0.000025 -0.000021 0.000017 df Au 10.172524 21.228525 19.072882 -0.001043 -0.000781 0.000638 df S 7.528141 24.328282 17.272804 0.000382 0.000441 -0.000130 df Au 18.864385 18.863119 13.267393 -0.000301 -0.000221 0.000443 df C 6.753527 15.791218 6.198978 0.000117 -0.000032 0.000085 df C 13.588038 5.941922 7.546009 0.000040 0.000073 0.000181 df C 4.848416 16.150688 18.388765 -0.000059 -0.000006 -0.000124 df C 13.098416 7.534186 20.087024 0.000172 0.000019 -0.000078 df C 4.285581 23.490595 18.187940 0.000296 0.000016 -0.000022 df C 5.151874 25.250764 7.624449 -0.000112 -0.000671 0.000050 df C 14.996226 20.684600 2.699336 0.000182 0.000083 0.000177 df C 14.414234 20.295023 23.572479 0.000093 0.000124 -0.000024 df C 11.648977 29.576272 19.849673 -0.000044 -0.000032 0.000059 df C 23.395407 32.222492 18.812581 -0.000128 0.000057 -0.000208 df C 22.477473 31.047804 6.539932 0.000116 0.000004 -0.000020 df C 10.509830 30.161267 7.539860 -0.000171 -0.000266 -0.000036 df C 22.707705 21.486816 2.865521 -0.000179 0.000029 0.000030 df C 31.402898 27.696207 8.157223 -0.000166 0.000040 0.000086 df C 30.060289 29.153453 18.731549 -0.000045 -0.000165 -0.000041 df C 22.021672 21.991447 23.740259 -0.000147 -0.000271 0.000033 df C 31.557069 19.698313 20.230671 -0.000007 0.000187 -0.000029 df C 28.052291 8.220334 18.884485 -0.000097 0.000104 -0.000124 df C 27.845241 9.844148 6.525809 0.000045 -0.000034 -0.000081 df C 32.975114 20.635787 7.951264 -0.000165 0.000054 0.000109 df C 19.490100 14.351001 2.815520 -0.000305 -0.000033 0.000174 df C 20.534767 3.682837 8.012715 0.000097 0.000208 -0.000018 df C 21.987703 4.048096 18.656552 -0.000133 -0.000016 -0.000014 df C 19.675061 14.529220 23.720315 -0.000058 0.000039 0.000053 df H 5.850982 14.379361 4.976885 -0.000013 0.000050 -0.000051 df H 6.225527 17.705223 5.602763 -0.000051 0.000020 -0.000005 df H 6.188079 15.500188 8.169783 -0.000006 -0.000018 -0.000016 df H 11.970233 5.388903 6.371154 -0.000020 -0.000062 -0.000069 df H 14.391866 4.258434 8.450357 0.000046 0.000050 -0.000003 df H 15.026566 6.881434 6.386285 -0.000048 0.000024 -0.000094 df H 5.999338 17.363524 19.614168 0.000020 0.000003 0.000042 df H 3.952880 14.650408 19.506011 0.000021 -0.000004 0.000070 df H 3.385276 17.275796 17.443579 0.000023 -0.000026 -0.000012 df H 14.849067 6.655098 20.764734 -0.000062 0.000002 0.000071 df H 12.779262 7.006243 18.110652 -0.000045 0.000014 -0.000003 df H 11.494618 6.937779 21.258696 -0.000032 -0.000045 -0.000015 df H 4.157736 23.603331 20.254786 -0.000003 -0.000086 0.000046 df H 3.788832 21.589646 17.550441 -0.000066 0.000064 -0.000067 df H 3.013546 24.883562 17.326349 -0.000051 0.000006 0.000063 df H 3.247040 25.069961 8.424296 0.000060 0.000133 0.000181 df H 5.056120 25.224843 5.553386 0.000130 0.000184 -0.000016 df H 6.021286 27.011696 8.267667 0.000023 0.000130 -0.000070 df H 14.349149 18.891571 3.507188 -0.000048 -0.000012 -0.000046 df H 16.919504 20.484204 1.954307 -0.000027 0.000051 -0.000065 df H 13.717078 21.282398 1.181045 -0.000131 -0.000063 0.000012 df H 15.101896 22.072625 22.763691 -0.000014 -0.000009 0.000031 df H 16.000542 19.178377 24.302826 0.000027 -0.000011 0.000031 df H 13.065691 20.681005 25.100365 0.000016 0.000015 0.000043 df H 11.895793 31.294107 20.984984 -0.000040 0.000011 -0.000013 df H 9.971560 28.533300 20.476965 0.000019 -0.000021 -0.000021 df H 11.450862 30.061679 17.847039 -0.000010 0.000004 -0.000004 df H 22.481950 33.674516 19.977836 -0.000004 -0.000001 0.000016 df H 25.115205 33.001177 17.953767 -0.000020 -0.000051 0.000023 df H 23.861582 30.566129 19.969492 -0.000005 -0.000017 0.000046 df H 22.488542 31.606812 8.533366 -0.000035 0.000020 -0.000001 df H 21.725558 32.586580 5.369980 -0.000057 0.000049 0.000074 df H 24.404412 30.568779 5.946041 -0.000045 0.000015 -0.000024 df H 8.638505 30.403338 8.400646 0.000026 0.000070 0.000006 df H 10.556722 28.439559 6.387174 0.000085 0.000075 -0.000038 df H 10.948678 31.816878 6.369797 -0.000019 0.000069 -0.000004 df H 21.677899 19.903991 2.009738 0.000046 -0.000002 -0.000087 df H 23.890772 22.405663 1.431575 0.000005 0.000096 0.000025 df H 21.381461 22.857372 3.670187 -0.000021 0.000008 -0.000037 df H 31.481745 27.795424 6.087644 0.000048 -0.000090 -0.000055 df H 32.481977 26.068060 8.830508 0.000031 0.000020 0.000019 df H 32.171077 29.439795 8.978090 0.000031 0.000057 -0.000022 df H 28.676320 30.552310 18.100400 -0.000005 0.000020 0.000028 df H 31.916817 29.570085 17.905595 -0.000004 0.000045 -0.000053 df H 30.188099 29.164743 20.801325 0.000029 0.000029 0.000015 df H 20.240905 21.311932 24.555437 0.000011 0.000033 0.000047 df H 23.139966 22.941547 25.205516 0.000072 -0.000021 0.000011 df H 23.101936 20.415516 22.942321 0.000115 0.000047 0.000034 df H 31.502611 21.672795 20.858450 -0.000024 -0.000061 0.000013 df H 32.129126 19.624114 18.242479 0.000029 -0.000068 0.000002 df H 32.878349 18.607925 21.399510 0.000061 -0.000028 -0.000024 df H 27.782588 6.385534 17.957017 -0.000014 -0.000057 -0.000008 df H 26.412988 8.664908 20.072361 0.000079 0.000030 0.000042 df H 29.777636 8.170501 20.033773 0.000041 -0.000057 -0.000056 df H 28.338186 9.504316 8.507779 0.000001 0.000016 0.000002 df H 29.546787 9.785435 5.341914 0.000032 0.000038 0.000039 df H 26.482406 8.414784 5.895960 0.000023 -0.000026 0.000004 df H 34.123751 22.094398 8.875375 0.000047 -0.000050 -0.000001 df H 31.485324 21.513854 6.807668 -0.000009 -0.000018 -0.000044 df H 34.192383 19.455527 6.755327 0.000058 0.000020 -0.000044 df H 21.339467 14.771616 3.647431 0.000048 0.000000 -0.000046 df H 18.650461 16.070701 2.018458 0.000014 0.000006 -0.000029 df H 19.691876 12.918723 1.329976 0.000082 -0.000015 -0.000011 df H 18.549989 3.599783 8.579566 -0.000004 -0.000047 0.000037 df H 21.590455 2.134556 8.900736 0.000031 -0.000066 -0.000008 df H 20.692524 3.554322 5.948972 -0.000081 -0.000021 -0.000047 df H 23.923713 4.523390 18.113082 0.000035 -0.000023 -0.000011 df H 21.434254 2.241228 17.802275 0.000024 -0.000009 0.000004 df H 21.838993 3.927389 20.721524 0.000143 0.000040 0.000040 df H 19.862334 16.454535 24.463580 -0.000011 0.000022 0.000016 df H 19.959735 13.159290 25.251328 -0.000023 -0.000029 -0.000002 df H 17.804732 14.265443 22.871755 -0.000008 -0.000032 0.000014 df binding energy -20.8669025Ha -567.81755eV -13094.441kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4744778Ha Electrostatic = -1.6723387Ha Exchange-correlation = 7.3740174Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4000257Ha ===================== Total DFT-D energy = -18979.0493126Ha Total Energy Binding E Time Iter Ef -18979.049313Ha -20.8669025Ha 35.2m 15 Df binding energy extrapolated to T=0K -20.8669025 Ha -567.81755 eV Evaluating last optimization step: Predicted energy change = -0.165E-04 Ha Actual energy change = -0.262E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347229 9.712917 9.362599 2 S 6.782994 9.706643 11.206981 3 Au 8.970394 11.206304 4.630870 4 S 7.984625 12.277475 2.694961 5 Au 9.535492 12.881310 6.993027 6 Au 11.798762 14.427540 7.752870 7 Au 6.911324 13.627275 6.198423 8 Au 7.688174 8.137633 6.978851 9 Au 5.202355 9.366681 7.638109 10 Au 8.427679 5.493522 6.239867 11 Au 12.299666 11.848995 7.084148 12 Au 13.773838 10.605641 9.068309 13 Au 11.436462 13.512461 5.051885 14 Au 14.717404 10.871679 6.360358 15 Au 7.212557 11.061912 7.005586 16 S 3.585719 7.762343 8.419538 17 S 16.741282 9.864569 5.533360 18 Au 12.746630 8.948712 7.064863 19 Au 10.509079 11.519570 9.398596 20 S 11.216979 12.876428 11.274700 21 Au 11.621813 10.258189 4.672638 22 S 13.118678 10.662495 2.807403 23 Au 12.916120 6.200700 7.795205 24 S 10.846689 14.943870 3.192143 25 S 11.238910 16.609071 8.586256 26 Au 10.459416 7.074430 7.060554 27 S 15.069915 5.603191 8.670254 28 Au 12.405798 7.015745 5.087190 29 S 13.953290 6.857637 3.236247 30 S 15.017365 9.721931 10.942021 31 Au 8.574232 6.395312 8.970121 32 S 7.125678 5.805135 10.809658 33 S 6.582636 4.245848 5.330096 34 S 6.785620 15.881360 5.357988 35 Au 10.996165 8.754287 9.416194 36 S 11.751892 7.454542 11.314391 37 Au 9.467344 8.437631 4.640703 38 S 9.138751 6.955802 2.751036 39 Au 7.534495 13.021525 8.936872 40 Au 6.264723 9.441422 4.966422 41 S 5.393813 8.198235 3.083586 42 S 7.621404 14.567011 10.787652 43 Au 5.362868 6.762245 9.587221 44 Au 5.974187 6.230314 4.227302 45 Au 9.411447 15.592085 9.660989 46 Au 8.826660 15.418719 4.290174 47 Au 15.045930 7.667481 9.795952 48 Au 15.346087 8.351075 4.399120 49 Au 10.355896 5.260341 3.835406 50 S 11.647600 3.524547 4.772552 51 Au 11.013724 3.734826 7.030789 52 Au 11.145622 5.457081 10.229434 53 S 10.442842 3.414348 9.291494 54 Au 13.999165 12.561643 3.878602 55 S 14.853105 14.547094 4.814729 56 Au 14.944925 13.971111 7.094560 57 Au 13.280000 13.334584 10.242153 58 S 15.437580 13.730748 9.385078 59 Au 5.866241 12.144110 3.705013 60 S 3.690628 11.896242 4.573785 61 Au 4.096484 12.288127 6.862212 62 Au 5.383068 11.233652 10.092934 63 S 3.983721 12.873973 9.140374 64 Au 9.982603 9.981933 7.020802 65 C 3.573812 8.356353 3.280358 66 C 7.190480 3.144329 3.993176 67 C 2.565671 8.546576 9.730916 68 C 6.931384 3.986919 10.629595 69 C 2.267832 12.430687 9.624644 70 C 2.726254 13.362129 4.034684 71 C 7.935661 10.945819 1.428427 72 C 7.627684 10.739663 12.474019 73 C 6.164373 15.651089 10.503995 74 C 12.380316 17.051408 9.955189 75 C 11.894566 16.429791 3.460783 76 C 5.561562 15.960655 3.989922 77 C 12.016400 11.370334 1.516368 78 C 16.617698 14.656202 4.316617 79 C 15.907220 15.427343 9.912309 80 C 11.653367 11.637373 12.562804 81 C 16.699282 10.423898 10.705610 82 C 14.844633 4.350013 9.993239 83 C 14.735067 5.209299 3.453309 84 C 17.449679 10.919988 4.207627 85 C 10.313717 7.594223 1.489909 86 C 10.866531 1.948874 4.240146 87 C 11.635391 2.142160 9.872622 88 C 10.411594 7.688532 12.552250 89 H 3.096206 7.609230 2.633654 90 H 3.294407 9.369201 2.964855 91 H 3.274590 8.202346 4.323263 92 H 6.334374 2.851685 3.371470 93 H 7.615847 2.253466 4.471737 94 H 7.951717 3.641498 3.379477 95 H 3.174713 9.188381 10.379371 96 H 2.091774 7.752662 10.322136 97 H 1.791411 9.141957 9.230744 98 H 7.857788 3.521726 10.988224 99 H 6.762494 3.707544 9.583744 100 H 6.082690 3.671315 11.249617 101 H 2.200179 12.490345 10.718371 102 H 2.004964 11.424749 9.287293 103 H 1.594700 13.167814 9.168709 104 H 1.718259 13.266452 4.457946 105 H 2.675584 13.348412 2.938725 106 H 3.186327 14.293974 4.375061 107 H 7.593243 9.996989 1.855924 108 H 8.953416 10.839774 1.034175 109 H 7.258765 11.262160 0.624982 110 H 7.991579 11.680330 12.046027 111 H 8.467122 10.148760 12.860502 112 H 6.914066 10.943916 13.282541 113 H 6.294982 16.560128 11.104775 114 H 5.276722 15.099172 10.835943 115 H 6.059535 15.907955 9.444246 116 H 11.896936 17.819787 10.571816 117 H 13.290394 17.463471 9.500724 118 H 12.627005 16.174899 10.567400 119 H 11.900424 16.725605 4.515663 120 H 11.496670 17.244076 2.841671 121 H 12.914259 16.176301 3.146509 122 H 4.571300 16.088754 4.445431 123 H 5.586377 15.049567 3.379947 124 H 5.793791 16.836767 3.370751 125 H 11.471450 10.532739 1.063508 126 H 12.642452 11.856566 0.757557 127 H 11.314582 12.095600 1.942179 128 H 16.659422 14.708705 3.221442 129 H 17.188722 13.794623 4.672903 130 H 17.024201 15.578869 4.751001 131 H 15.174855 16.167586 9.578319 132 H 16.889652 15.647815 9.475233 133 H 15.974854 15.433318 11.007587 134 H 10.711026 11.277789 12.994178 135 H 12.245143 12.140144 13.338184 136 H 12.225018 10.803426 12.140553 137 H 16.670464 11.468749 11.037817 138 H 17.002001 10.384634 9.653504 139 H 17.398473 9.846890 11.324133 140 H 14.701912 3.379079 9.502444 141 H 13.977151 4.585272 10.621836 142 H 15.757646 4.323643 10.601416 143 H 14.995922 5.029467 4.502123 144 H 15.635487 5.178229 2.826819 145 H 14.013886 4.452912 3.120008 146 H 18.057512 11.691852 4.696646 147 H 16.661316 11.384641 3.602463 148 H 18.093830 10.295421 3.574765 149 H 11.292360 7.816802 1.930137 150 H 9.869399 8.504249 1.068122 151 H 10.420492 6.836294 0.703793 152 H 9.816232 1.904923 4.540111 153 H 11.425177 1.129558 4.710067 154 H 10.950012 1.880866 3.148060 155 H 12.659884 2.393675 9.585030 156 H 11.342519 1.186007 9.420558 157 H 11.556698 2.078285 10.965359 158 H 10.510695 8.707365 12.945569 159 H 10.562237 6.963597 13.362428 160 H 9.421859 7.548947 12.103211 ---------------------------------------------------------------------- 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: 0.022740 Norm of Displacement of Cartesian Coordinates: 0.019628 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 83 -18979.0493126 -0.0000262 0.000310 0.004933 Step 83 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.261866E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.310381E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.493260E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649301Ha -20.4668913Ha 1.52E-02 35.3m 1 Ef -18978.641872Ha -20.4594621Ha 1.18E-02 35.3m 2 Ef -18978.650030Ha -20.4676203Ha 2.44E-03 35.4m 3 Ef -18978.649389Ha -20.4669789Ha 1.17E-03 35.4m 4 Ef -18978.649302Ha -20.4668915Ha 8.27E-04 35.4m 5 Ef -18978.649264Ha -20.4668541Ha 5.62E-04 35.4m 6 Ef -18978.649262Ha -20.4668523Ha 9.04E-05 35.4m 7 Ef -18978.649283Ha -20.4668726Ha 3.83E-05 35.5m 8 Ef -18978.649287Ha -20.4668767Ha 1.78E-05 35.5m 9 Ef -18978.649288Ha -20.4668781Ha 1.08E-05 35.5m 10 Ef -18978.649289Ha -20.4668792Ha 5.91E-06 35.5m 11 Ef -18978.649290Ha -20.4668804Ha 2.10E-06 35.5m 12 Ef -18978.649291Ha -20.4668809Ha 9.11E-07 35.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16533Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11459Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.773534 18.353702 17.692625 0.000158 0.000405 0.000150 df S 12.817158 18.342592 21.177490 0.000203 -0.000027 -0.000561 df Au 16.951280 21.176394 8.750885 -0.000343 -0.001036 -0.000524 df S 15.088362 23.200367 5.092201 0.000479 0.000068 0.000434 df Au 18.019669 24.342088 13.214226 0.000077 0.000030 0.000034 df Au 22.296955 27.263472 14.650830 -0.001665 -0.002480 0.001259 df Au 13.060463 25.752094 11.713160 0.002339 -0.002668 -0.001161 df Au 14.528100 15.377777 13.187600 0.000204 -0.000249 -0.000058 df Au 9.831044 17.700605 14.434348 0.002377 0.000713 0.001645 df Au 15.925854 10.380882 11.791716 0.001128 0.003837 -0.001243 df Au 23.242924 22.390685 13.387558 -0.000050 0.000170 0.000183 df Au 26.029624 20.040731 17.136641 0.003098 0.000861 0.001453 df Au 21.612385 25.534102 9.546962 0.001713 0.002460 -0.001183 df Au 27.811953 20.544507 12.019401 -0.003718 -0.000865 -0.001660 df Au 13.629706 20.904354 13.238689 0.000209 -0.000240 0.000067 df S 6.775307 14.669699 15.910143 0.000111 -0.000316 -0.000011 df S 31.636673 18.642079 10.455989 0.000384 -0.000025 0.000070 df Au 24.087481 16.910623 13.350812 -0.000065 -0.000126 -0.000346 df Au 19.858040 21.768990 17.760833 0.000711 -0.000822 0.000246 df S 21.196525 24.332934 21.305962 -0.000299 0.000041 -0.000659 df Au 21.961893 19.384226 8.829858 -0.000582 0.000832 -0.000285 df S 24.790301 20.148491 5.305044 0.000296 -0.000344 0.000398 df Au 24.407837 11.717314 14.731574 -0.001114 0.002044 0.001331 df S 20.497643 28.239215 6.032357 -0.000162 0.000047 0.000185 df S 21.239686 31.386352 16.224764 0.000317 0.000238 0.000239 df Au 19.764810 13.368509 13.343215 -0.000270 0.000469 -0.000209 df S 28.478229 10.588298 16.385372 0.000230 -0.000016 0.000035 df Au 23.442523 13.257060 9.614433 0.001486 -0.002471 -0.001030 df S 26.367658 12.958352 6.117154 -0.000204 0.000014 -0.000041 df S 28.379271 18.372471 20.678009 0.000391 0.000099 0.000188 df Au 16.201860 12.085493 16.950878 -0.001455 -0.003395 0.001188 df S 13.464752 10.970767 20.427678 -0.000326 -0.000036 -0.000071 df S 12.439529 8.022170 10.072490 0.000115 -0.000109 -0.000160 df S 12.823108 30.011217 10.124713 0.000169 0.000111 -0.000005 df Au 20.780161 16.543550 17.793773 -0.000805 0.000075 0.000403 df S 22.208079 14.087313 21.381349 0.000162 0.000253 -0.000657 df Au 17.890273 15.944309 8.769626 0.000847 0.000251 -0.000274 df S 17.269452 13.145056 5.198007 -0.000293 -0.000077 0.000164 df Au 14.238899 24.607934 16.887860 -0.001822 0.002565 0.001036 df Au 11.838453 17.842316 9.385457 -0.003098 -0.000230 -0.000946 df S 10.192948 15.492000 5.828285 -0.000271 -0.000434 -0.000447 df S 14.403571 27.528501 20.385510 -0.000187 0.000072 0.000022 df Au 10.133544 12.779340 18.116690 0.000376 0.000296 -0.000209 df Au 11.289639 11.772864 7.988959 0.000443 0.000449 0.000218 df Au 17.785959 29.465101 18.255776 0.000020 -0.000544 -0.000157 df Au 16.679961 29.136717 8.106990 0.000092 -0.000050 -0.000055 df Au 28.433050 14.489531 18.512536 -0.000506 -0.000032 -0.000104 df Au 29.000028 15.781589 8.313375 -0.000241 0.000128 0.000099 df Au 19.569055 9.941008 7.247537 0.000126 -0.000113 -0.000074 df S 22.009711 6.660377 9.018413 -0.000139 0.000158 0.000031 df Au 20.812194 7.057470 13.286358 0.000138 -0.000171 0.000142 df Au 21.062075 10.312794 19.331010 0.000911 -0.000648 0.000485 df S 19.733978 6.452321 17.559071 -0.000612 0.000374 -0.000353 df Au 26.454185 23.737392 7.329318 0.000246 -0.000039 -0.000223 df S 28.068037 27.489454 9.098665 -0.000106 -0.000009 -0.000057 df Au 28.242349 26.400669 13.406870 0.000120 -0.000001 0.000217 df Au 25.095078 25.197832 19.354533 0.000163 0.001283 0.000409 df S 29.172867 25.946693 17.735583 -0.000170 -0.000641 -0.000188 df Au 11.085373 22.948802 7.001391 -0.000304 0.000807 -0.000558 df S 6.973766 22.481124 8.642904 -0.000031 -0.000281 0.000090 df Au 7.740952 23.223207 12.967234 0.000019 -0.000003 0.000042 df Au 10.173064 21.229308 19.071670 -0.001048 -0.000770 0.000619 df S 7.529317 24.329903 17.272337 0.000392 0.000425 -0.000130 df Au 18.863976 18.862712 13.267340 -0.000305 -0.000235 0.000447 df C 6.753582 15.790723 6.199446 0.000111 -0.000030 0.000093 df C 13.588095 5.941129 7.545660 0.000053 0.000094 0.000172 df C 4.847954 16.151382 18.388766 -0.000046 0.000028 -0.000118 df C 13.097516 7.534732 20.088064 0.000165 0.000010 -0.000078 df C 4.286646 23.492694 18.187524 0.000294 0.000024 -0.000040 df C 5.152168 25.251455 7.622847 -0.000078 -0.000619 0.000055 df C 14.996232 20.683702 2.698968 0.000183 0.000082 0.000162 df C 14.413645 20.293818 23.572217 0.000058 0.000111 -0.000021 df C 11.650197 29.577313 19.850375 -0.000053 -0.000056 0.000062 df C 23.396093 32.222556 18.811968 -0.000127 0.000050 -0.000217 df C 22.477569 31.047193 6.540331 0.000096 -0.000008 -0.000001 df C 10.509755 30.161118 7.539705 -0.000184 -0.000288 -0.000016 df C 22.707367 21.485231 2.865056 -0.000155 0.000042 0.000048 df C 31.402098 27.696487 8.156240 -0.000189 0.000061 0.000088 df C 30.059569 29.153153 18.731557 -0.000050 -0.000142 -0.000053 df C 22.020420 21.991350 23.740101 -0.000136 -0.000257 0.000029 df C 31.558022 19.698165 20.230581 0.000011 0.000189 -0.000027 df C 28.052620 8.220634 18.885970 -0.000108 0.000102 -0.000117 df C 27.846162 9.844036 6.528663 0.000052 -0.000056 -0.000071 df C 32.974900 20.636310 7.950465 -0.000152 0.000030 0.000127 df C 19.490521 14.351394 2.815193 -0.000300 -0.000021 0.000131 df C 20.533722 3.682948 8.011803 0.000074 0.000202 -0.000001 df C 21.988307 4.048837 18.656940 -0.000114 0.000006 -0.000013 df C 19.675736 14.529525 23.720816 -0.000039 0.000020 0.000050 df H 5.851383 14.379056 4.976875 -0.000012 0.000051 -0.000054 df H 6.225799 17.704797 5.603274 -0.000047 0.000019 -0.000010 df H 6.187680 15.499369 8.170064 -0.000005 -0.000022 -0.000018 df H 11.970245 5.388602 6.370634 -0.000021 -0.000071 -0.000061 df H 14.391237 4.257103 8.449652 0.000036 0.000041 -0.000004 df H 15.026931 6.880619 6.386329 -0.000049 0.000024 -0.000089 df H 5.998833 17.364615 19.613757 0.000019 -0.000010 0.000042 df H 3.953372 14.650774 19.506373 0.000019 -0.000009 0.000070 df H 3.383863 17.275564 17.443944 0.000011 -0.000041 -0.000013 df H 14.848510 6.655765 20.765061 -0.000059 0.000002 0.000069 df H 12.777530 7.006556 18.111895 -0.000046 0.000014 -0.000002 df H 11.494244 6.938472 21.260514 -0.000029 -0.000043 -0.000012 df H 4.158701 23.605406 20.254382 -0.000010 -0.000090 0.000049 df H 3.789759 21.591736 17.550121 -0.000059 0.000059 -0.000061 df H 3.014858 24.885890 17.325953 -0.000046 0.000012 0.000067 df H 3.246515 25.070201 8.420686 0.000044 0.000122 0.000167 df H 5.058010 25.225547 5.551707 0.000115 0.000169 -0.000021 df H 6.020863 27.012284 8.267188 0.000021 0.000123 -0.000061 df H 14.347970 18.891019 3.506657 -0.000049 -0.000011 -0.000043 df H 16.919931 20.482391 1.955304 -0.000023 0.000045 -0.000059 df H 13.718401 21.281928 1.179747 -0.000125 -0.000058 0.000009 df H 15.101917 22.071334 22.763709 -0.000001 -0.000013 0.000029 df H 15.999844 19.176757 24.302192 0.000036 -0.000008 0.000022 df H 13.065287 20.679860 25.100231 0.000019 0.000014 0.000041 df H 11.899360 31.296882 20.982591 -0.000034 0.000022 -0.000024 df H 9.973397 28.535913 20.481898 0.000022 -0.000020 -0.000015 df H 11.449274 30.059919 17.847362 -0.000006 0.000013 -0.000002 df H 22.482325 33.674700 19.976831 -0.000005 -0.000002 0.000016 df H 25.116064 33.001257 17.953511 -0.000021 -0.000047 0.000025 df H 23.861965 30.566385 19.969265 -0.000009 -0.000014 0.000049 df H 22.488329 31.606345 8.533719 -0.000033 0.000018 -0.000002 df H 21.725976 32.585845 5.370000 -0.000050 0.000045 0.000065 df H 24.404647 30.568267 5.946734 -0.000042 0.000019 -0.000031 df H 8.638530 30.403358 8.400617 0.000031 0.000081 0.000004 df H 10.556649 28.439598 6.386750 0.000093 0.000082 -0.000046 df H 10.948557 31.816795 6.369678 -0.000019 0.000071 -0.000008 df H 21.679283 19.901687 2.008476 0.000049 -0.000005 -0.000091 df H 23.890090 22.405155 1.431540 0.000000 0.000083 0.000018 df H 21.379532 22.854319 3.669549 -0.000029 -0.000007 -0.000035 df H 31.480283 27.794596 6.086592 0.000048 -0.000100 -0.000055 df H 32.482059 26.069068 8.829930 0.000030 0.000018 0.000018 df H 32.169855 29.440740 8.976061 0.000027 0.000052 -0.000022 df H 28.676210 30.551725 18.098546 -0.000004 0.000006 0.000026 df H 31.916954 29.569233 17.907272 -0.000004 0.000039 -0.000044 df H 30.185465 29.165265 20.801444 0.000031 0.000028 0.000020 df H 20.239389 21.311968 24.554814 0.000011 0.000030 0.000042 df H 23.138431 22.941235 25.205695 0.000064 -0.000019 0.000011 df H 23.100481 20.415261 22.942236 0.000103 0.000046 0.000030 df H 31.504161 21.672881 20.857693 -0.000024 -0.000057 0.000009 df H 32.129840 19.623155 18.242355 0.000030 -0.000068 0.000003 df H 32.879051 18.607658 21.399574 0.000058 -0.000032 -0.000028 df H 27.783927 6.385464 17.958940 -0.000001 -0.000054 -0.000007 df H 26.412894 8.665017 20.073326 0.000077 0.000033 0.000041 df H 29.777749 8.171663 20.035619 0.000042 -0.000060 -0.000061 df H 28.339121 9.505174 8.510795 0.000005 0.000020 0.000002 df H 29.547798 9.785651 5.344881 0.000030 0.000041 0.000036 df H 26.483958 8.413981 5.899114 0.000027 -0.000020 0.000002 df H 34.123898 22.094881 8.874213 0.000041 -0.000042 -0.000002 df H 31.484895 21.514631 6.807314 -0.000009 -0.000015 -0.000045 df H 34.191526 19.455899 6.754046 0.000048 0.000019 -0.000046 df H 21.339576 14.772082 3.647752 0.000047 0.000000 -0.000042 df H 18.651106 16.071044 2.017838 0.000018 0.000010 -0.000020 df H 19.692797 12.918806 1.330063 0.000085 -0.000019 0.000002 df H 18.548812 3.599937 8.578083 -0.000001 -0.000042 0.000028 df H 21.589320 2.134582 8.899777 0.000040 -0.000064 -0.000018 df H 20.692108 3.554607 5.948080 -0.000074 -0.000025 -0.000050 df H 23.923973 4.524057 18.112286 0.000027 -0.000025 -0.000017 df H 21.434508 2.241647 17.803539 0.000020 -0.000013 0.000009 df H 21.840500 3.928583 20.722000 0.000135 0.000032 0.000039 df H 19.863055 16.454887 24.463969 -0.000014 0.000024 0.000013 df H 19.960685 13.159730 25.251882 -0.000017 -0.000023 -0.000003 df H 17.805254 14.265853 22.872534 -0.000009 -0.000023 0.000012 df binding energy -20.8669089Ha -567.81772eV -13094.445kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4720490Ha Electrostatic = -1.6747281Ha Exchange-correlation = 7.3739739Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4000280Ha ===================== Total DFT-D energy = -18979.0493190Ha Total Energy Binding E Time Iter Ef -18979.049319Ha -20.8669089Ha 35.7m 14 Df binding energy extrapolated to T=0K -20.8669089 Ha -567.81772 eV Evaluating last optimization step: Predicted energy change = -0.179E-04 Ha Actual energy change = -0.641E-05 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346995 9.712361 9.362534 2 S 6.782548 9.706481 11.206645 3 Au 8.970231 11.206065 4.630769 4 S 7.984417 12.277106 2.694677 5 Au 9.535598 12.881278 6.992667 6 Au 11.799041 14.427208 7.752885 7 Au 6.911300 13.627421 6.198337 8 Au 7.687939 8.137569 6.978577 9 Au 5.202365 9.366757 7.638328 10 Au 8.427599 5.493326 6.239907 11 Au 12.299626 11.848640 7.084391 12 Au 13.774284 10.605098 9.068320 13 Au 11.436782 13.512065 5.052035 14 Au 14.717452 10.871685 6.360393 15 Au 7.212530 11.062108 7.005612 16 S 3.585338 7.762871 8.419285 17 S 16.741407 9.864963 5.533071 18 Au 12.746546 8.948716 7.064945 19 Au 10.508422 11.519653 9.398628 20 S 11.216718 12.876434 11.274630 21 Au 11.621733 10.257691 4.672560 22 S 13.118462 10.662122 2.807308 23 Au 12.916071 6.200536 7.795613 24 S 10.846885 14.943549 3.192186 25 S 11.239558 16.608942 8.585775 26 Au 10.459087 7.074310 7.060925 27 S 15.070030 5.603086 8.670765 28 Au 12.405249 7.015334 5.087739 29 S 13.953164 6.857265 3.237058 30 S 15.017663 9.722293 10.942331 31 Au 8.573655 6.395367 8.970019 32 S 7.125240 5.805480 10.809862 33 S 6.582715 4.245150 5.330132 34 S 6.785696 15.881252 5.357768 35 Au 10.996387 8.754469 9.416059 36 S 11.752009 7.454685 11.314523 37 Au 9.467125 8.437365 4.640686 38 S 9.138600 6.956064 2.750667 39 Au 7.534901 13.021958 8.936671 40 Au 6.264640 9.441747 4.966570 41 S 5.393876 8.198014 3.084196 42 S 7.622042 14.567455 10.787547 43 Au 5.362441 6.762535 9.586940 44 Au 5.974220 6.229931 4.227575 45 Au 9.411924 15.592260 9.660541 46 Au 8.826655 15.418487 4.290035 47 Au 15.046122 7.667529 9.796412 48 Au 15.346154 8.351257 4.399249 49 Au 10.355498 5.260555 3.835231 50 S 11.647038 3.524520 4.772339 51 Au 11.013339 3.734652 7.030838 52 Au 11.145570 5.457295 10.229530 53 S 10.442772 3.414421 9.291860 54 Au 13.998952 12.561287 3.878508 55 S 14.852965 14.546793 4.814806 56 Au 14.945208 13.970632 7.094610 57 Au 13.279743 13.334118 10.241978 58 S 15.437616 13.730399 9.385267 59 Au 5.866127 12.143983 3.704976 60 S 3.690358 11.896498 4.573628 61 Au 4.096335 12.289192 6.861965 62 Au 5.383354 11.234066 10.092293 63 S 3.984343 12.874830 9.140127 64 Au 9.982386 9.981717 7.020774 65 C 3.573842 8.356091 3.280606 66 C 7.190510 3.143910 3.992991 67 C 2.565427 8.546944 9.730916 68 C 6.930907 3.987208 10.630146 69 C 2.268395 12.431798 9.624423 70 C 2.726410 13.362495 4.033837 71 C 7.935664 10.945344 1.428233 72 C 7.627372 10.739026 12.473880 73 C 6.165019 15.651640 10.504366 74 C 12.380679 17.051442 9.954865 75 C 11.894618 16.429467 3.460994 76 C 5.561523 15.960576 3.989840 77 C 12.016221 11.369495 1.516122 78 C 16.617274 14.656350 4.316096 79 C 15.906839 15.427184 9.912313 80 C 11.652705 11.637321 12.562720 81 C 16.699786 10.423820 10.705563 82 C 14.844807 4.350172 9.994025 83 C 14.735555 5.209240 3.454820 84 C 17.449566 10.920265 4.207205 85 C 10.313940 7.594430 1.489736 86 C 10.865978 1.948932 4.239663 87 C 11.635711 2.142552 9.872827 88 C 10.411951 7.688694 12.552515 89 H 3.096419 7.609069 2.633649 90 H 3.294551 9.368975 2.965125 91 H 3.274379 8.201913 4.323411 92 H 6.334381 2.851525 3.371194 93 H 7.615515 2.252762 4.471363 94 H 7.951909 3.641067 3.379500 95 H 3.174445 9.188958 10.379153 96 H 2.092034 7.752855 10.322328 97 H 1.790663 9.141835 9.230938 98 H 7.857493 3.522079 10.988397 99 H 6.761578 3.707710 9.584402 100 H 6.082492 3.671681 11.250579 101 H 2.200690 12.491443 10.718157 102 H 2.005454 11.425855 9.287124 103 H 1.595394 13.169046 9.168499 104 H 1.717982 13.266579 4.456035 105 H 2.676583 13.348784 2.937837 106 H 3.186103 14.294285 4.374808 107 H 7.592619 9.996697 1.855643 108 H 8.953642 10.838815 1.034702 109 H 7.259465 11.261911 0.624295 110 H 7.991590 11.679647 12.046036 111 H 8.466753 10.147903 12.860166 112 H 6.913852 10.943311 13.282470 113 H 6.296870 16.561597 11.103509 114 H 5.277695 15.100555 10.838554 115 H 6.058695 15.907024 9.444417 116 H 11.897134 17.819884 10.571284 117 H 13.290848 17.463513 9.500589 118 H 12.627208 16.175034 10.567280 119 H 11.900311 16.725357 4.515849 120 H 11.496891 17.243687 2.841682 121 H 12.914383 16.176030 3.146876 122 H 4.571313 16.088764 4.445415 123 H 5.586338 15.049587 3.379723 124 H 5.793727 16.836723 3.370688 125 H 11.472183 10.531519 1.062840 126 H 12.642091 11.856297 0.757538 127 H 11.313561 12.093985 1.941842 128 H 16.658648 14.708267 3.220886 129 H 17.188766 13.795157 4.672597 130 H 17.023554 15.579369 4.749927 131 H 15.174797 16.167277 9.577338 132 H 16.889725 15.647364 9.476120 133 H 15.973460 15.433594 11.007650 134 H 10.710223 11.277808 12.993848 135 H 12.244330 12.139979 13.338279 136 H 12.224248 10.803291 12.140509 137 H 16.671284 11.468795 11.037416 138 H 17.002379 10.384127 9.653439 139 H 17.398844 9.846749 11.324167 140 H 14.702621 3.379042 9.503462 141 H 13.977102 4.585329 10.622347 142 H 15.757706 4.324258 10.602393 143 H 14.996417 5.029922 4.503719 144 H 15.636021 5.178343 2.828389 145 H 14.014707 4.452487 3.121677 146 H 18.057589 11.692107 4.696031 147 H 16.661089 11.385052 3.602275 148 H 18.093376 10.295618 3.574087 149 H 11.292417 7.817049 1.930307 150 H 9.869740 8.504430 1.067794 151 H 10.420979 6.836338 0.703839 152 H 9.815608 1.905005 4.539326 153 H 11.424576 1.129572 4.709559 154 H 10.949792 1.881017 3.147588 155 H 12.660021 2.394028 9.584609 156 H 11.342653 1.186229 9.421227 157 H 11.557495 2.078917 10.965610 158 H 10.511076 8.707551 12.945775 159 H 10.562739 6.963829 13.362720 160 H 9.422135 7.549164 12.103623 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.340E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 35 64 3 was skipped Warning: error in makebpr Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2217 primitive internals Geometry optimization: predicted energy change is -0.866E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.046391 Norm of Displacement of Cartesian Coordinates: 0.038485 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 84 -18979.0493190 -0.0000064 0.000359 0.006570 Step 84 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.640919E-05 | 0.100000E-04 | Ha | Yes | <-- DELOC | |F|max | 0.359381E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.656970E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -30.89 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 34.99 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -30.97 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 34.83 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -31.02 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 34.93 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Geometry optimization completed successfully in 84 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346995 9.712361 9.362534 2 S 6.782548 9.706481 11.206645 3 Au 8.970231 11.206065 4.630769 4 S 7.984417 12.277106 2.694677 5 Au 9.535598 12.881278 6.992667 6 Au 11.799041 14.427208 7.752885 7 Au 6.911300 13.627421 6.198337 8 Au 7.687939 8.137569 6.978577 9 Au 5.202365 9.366757 7.638328 10 Au 8.427599 5.493326 6.239907 11 Au 12.299626 11.848640 7.084391 12 Au 13.774284 10.605098 9.068320 13 Au 11.436782 13.512065 5.052035 14 Au 14.717452 10.871685 6.360393 15 Au 7.212530 11.062108 7.005612 16 S 3.585338 7.762871 8.419285 17 S 16.741407 9.864963 5.533071 18 Au 12.746546 8.948716 7.064945 19 Au 10.508422 11.519653 9.398628 20 S 11.216718 12.876434 11.274630 21 Au 11.621733 10.257691 4.672560 22 S 13.118462 10.662122 2.807308 23 Au 12.916071 6.200536 7.795613 24 S 10.846885 14.943549 3.192186 25 S 11.239558 16.608942 8.585775 26 Au 10.459087 7.074310 7.060925 27 S 15.070030 5.603086 8.670765 28 Au 12.405249 7.015334 5.087739 29 S 13.953164 6.857265 3.237058 30 S 15.017663 9.722293 10.942331 31 Au 8.573655 6.395367 8.970019 32 S 7.125240 5.805480 10.809862 33 S 6.582715 4.245150 5.330132 34 S 6.785696 15.881252 5.357768 35 Au 10.996387 8.754469 9.416059 36 S 11.752009 7.454685 11.314523 37 Au 9.467125 8.437365 4.640686 38 S 9.138600 6.956064 2.750667 39 Au 7.534901 13.021958 8.936671 40 Au 6.264640 9.441747 4.966570 41 S 5.393876 8.198014 3.084196 42 S 7.622042 14.567455 10.787547 43 Au 5.362441 6.762535 9.586940 44 Au 5.974220 6.229931 4.227575 45 Au 9.411924 15.592260 9.660541 46 Au 8.826655 15.418487 4.290035 47 Au 15.046122 7.667529 9.796412 48 Au 15.346154 8.351257 4.399249 49 Au 10.355498 5.260555 3.835231 50 S 11.647038 3.524520 4.772339 51 Au 11.013339 3.734652 7.030838 52 Au 11.145570 5.457295 10.229530 53 S 10.442772 3.414421 9.291860 54 Au 13.998952 12.561287 3.878508 55 S 14.852965 14.546793 4.814806 56 Au 14.945208 13.970632 7.094610 57 Au 13.279743 13.334118 10.241978 58 S 15.437616 13.730399 9.385267 59 Au 5.866127 12.143983 3.704976 60 S 3.690358 11.896498 4.573628 61 Au 4.096335 12.289192 6.861965 62 Au 5.383354 11.234066 10.092293 63 S 3.984343 12.874830 9.140127 64 Au 9.982386 9.981717 7.020774 65 C 3.573842 8.356091 3.280606 66 C 7.190510 3.143910 3.992991 67 C 2.565427 8.546944 9.730916 68 C 6.930907 3.987208 10.630146 69 C 2.268395 12.431798 9.624423 70 C 2.726410 13.362495 4.033837 71 C 7.935664 10.945344 1.428233 72 C 7.627372 10.739026 12.473880 73 C 6.165019 15.651640 10.504366 74 C 12.380679 17.051442 9.954865 75 C 11.894618 16.429467 3.460994 76 C 5.561523 15.960576 3.989840 77 C 12.016221 11.369495 1.516122 78 C 16.617274 14.656350 4.316096 79 C 15.906839 15.427184 9.912313 80 C 11.652705 11.637321 12.562720 81 C 16.699786 10.423820 10.705563 82 C 14.844807 4.350172 9.994025 83 C 14.735555 5.209240 3.454820 84 C 17.449566 10.920265 4.207205 85 C 10.313940 7.594430 1.489736 86 C 10.865978 1.948932 4.239663 87 C 11.635711 2.142552 9.872827 88 C 10.411951 7.688694 12.552515 89 H 3.096419 7.609069 2.633649 90 H 3.294551 9.368975 2.965125 91 H 3.274379 8.201913 4.323411 92 H 6.334381 2.851525 3.371194 93 H 7.615515 2.252762 4.471363 94 H 7.951909 3.641067 3.379500 95 H 3.174445 9.188958 10.379153 96 H 2.092034 7.752855 10.322328 97 H 1.790663 9.141835 9.230938 98 H 7.857493 3.522079 10.988397 99 H 6.761578 3.707710 9.584402 100 H 6.082492 3.671681 11.250579 101 H 2.200690 12.491443 10.718157 102 H 2.005454 11.425855 9.287124 103 H 1.595394 13.169046 9.168499 104 H 1.717982 13.266579 4.456035 105 H 2.676583 13.348784 2.937837 106 H 3.186103 14.294285 4.374808 107 H 7.592619 9.996697 1.855643 108 H 8.953642 10.838815 1.034702 109 H 7.259465 11.261911 0.624295 110 H 7.991590 11.679647 12.046036 111 H 8.466753 10.147903 12.860166 112 H 6.913852 10.943311 13.282470 113 H 6.296870 16.561597 11.103509 114 H 5.277695 15.100555 10.838554 115 H 6.058695 15.907024 9.444417 116 H 11.897134 17.819884 10.571284 117 H 13.290848 17.463513 9.500589 118 H 12.627208 16.175034 10.567280 119 H 11.900311 16.725357 4.515849 120 H 11.496891 17.243687 2.841682 121 H 12.914383 16.176030 3.146876 122 H 4.571313 16.088764 4.445415 123 H 5.586338 15.049587 3.379723 124 H 5.793727 16.836723 3.370688 125 H 11.472183 10.531519 1.062840 126 H 12.642091 11.856297 0.757538 127 H 11.313561 12.093985 1.941842 128 H 16.658648 14.708267 3.220886 129 H 17.188766 13.795157 4.672597 130 H 17.023554 15.579369 4.749927 131 H 15.174797 16.167277 9.577338 132 H 16.889725 15.647364 9.476120 133 H 15.973460 15.433594 11.007650 134 H 10.710223 11.277808 12.993848 135 H 12.244330 12.139979 13.338279 136 H 12.224248 10.803291 12.140509 137 H 16.671284 11.468795 11.037416 138 H 17.002379 10.384127 9.653439 139 H 17.398844 9.846749 11.324167 140 H 14.702621 3.379042 9.503462 141 H 13.977102 4.585329 10.622347 142 H 15.757706 4.324258 10.602393 143 H 14.996417 5.029922 4.503719 144 H 15.636021 5.178343 2.828389 145 H 14.014707 4.452487 3.121677 146 H 18.057589 11.692107 4.696031 147 H 16.661089 11.385052 3.602275 148 H 18.093376 10.295618 3.574087 149 H 11.292417 7.817049 1.930307 150 H 9.869740 8.504430 1.067794 151 H 10.420979 6.836338 0.703839 152 H 9.815608 1.905005 4.539326 153 H 11.424576 1.129572 4.709559 154 H 10.949792 1.881017 3.147588 155 H 12.660021 2.394028 9.584609 156 H 11.342653 1.186229 9.421227 157 H 11.557495 2.078917 10.965610 158 H 10.511076 8.707551 12.945775 159 H 10.562739 6.963829 13.362720 160 H 9.422135 7.549164 12.103623 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 35.72m 2142.92s Peak memory usage: 1627828 kB on current thread (from 1620976 to 1651696 kB on other threads) DMol3.pl message: DMol3 job finished in 0 hr 40 min 30 sec.