=============================================================== 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 09:31:48 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-0step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 15.77448854681480 18.33746677097078 17.61573613290605 S 12.76843149157020 18.14010372345384 21.08075952502828 Au 17.07523061573233 21.35033603756241 8.75189988434778 S 15.08748659060735 23.46697876733281 5.19602382884777 Au 17.99918331819440 24.47499001028409 13.26311027337990 Au 22.41843900281580 27.39976789076042 14.37986030331146 Au 12.88191605170311 25.87362995904736 12.18997022424307 Au 14.51651385437931 15.33752437057896 13.10457783039511 Au 9.73132275899588 17.68788281689170 14.00810095505345 Au 15.87891804202389 10.20012209868203 12.09724131604648 Au 23.25641843758703 22.44700029890252 13.35391357144210 Au 25.59159576907464 19.99033740702425 17.28904780341686 Au 21.45886411441057 25.34394410092764 9.43499060069501 Au 27.97489560750374 20.65727569876673 12.44409760587521 Au 13.63913361856360 20.89639046489339 13.13974468115928 S 6.79136967286801 14.58762336218126 15.51527711404612 S 31.72883091397102 18.65802010270545 10.87848089545885 Au 24.18375381028407 16.88710522036714 13.31066976476833 Au 19.87692218472232 21.74360037274682 17.73971555730495 S 21.13866551450518 24.33113841870682 21.31495801557296 Au 22.03723530794195 19.39384080520952 8.84045856004954 S 24.93801237405819 20.20341160163959 5.37924527531449 Au 24.46759296460618 11.57296353095333 14.26374248919186 S 20.19652573821684 28.21148364161565 6.07330241251576 S 21.18392910392505 31.44534124181903 16.00665748661904 Au 19.77955082792844 13.34738868728321 13.19535722909101 S 28.55483710297375 10.54572741060300 15.93266087792003 Au 23.25183715375523 13.59136115315115 9.34649500783075 S 26.45781922247511 13.35381794374127 6.07014867504192 S 28.03343854239915 18.06098928665353 20.66229531402186 Au 16.40639239523351 12.43103866671652 17.03009594342871 S 13.45797127059501 11.19154175601547 20.32651569733849 S 12.30043481116591 7.99277409850243 10.40393426934779 S 12.80010703174446 30.12232605198954 10.61910508297346 Au 20.77959670707724 16.49524393691067 17.70538388045036 S 22.31382735879525 14.00110210679541 21.23731059395047 Au 17.85605561266547 16.08082395524051 8.71853928294676 S 17.17573949048072 13.26540123560438 5.15738270526445 Au 14.46109320057666 24.14411189530386 17.10647344830822 Au 12.20075792046939 17.89052375609218 9.15626236185604 S 10.48586064696798 15.34139377568222 5.74277137975345 S 14.78126738522051 27.21580557905613 20.50707816686652 Au 10.18713705915319 12.86414603665317 17.82063058184893 Au 11.36272077913148 11.72890407849740 8.18100419414358 Au 17.92851796595168 29.29756030982882 18.15105397959061 Au 16.55798708480588 29.15850336161150 8.44453092612279 Au 28.29503751184593 14.36657509968492 18.19914876613957 Au 29.04851928668883 15.96001258299085 8.56940006381696 Au 19.49153754260651 10.07144293296918 7.17895013894653 S 21.96923666917668 6.79423748722023 8.87819220502229 Au 20.78192220215693 7.11318516024046 13.15606448825555 Au 21.09820536323066 10.27630540774603 19.17078737888839 S 19.75596409035685 6.41182125902690 17.42851533431908 Au 26.45836207465040 23.80972265028613 7.45838094772316 S 27.98005075013710 27.60198409322732 9.21834091386008 Au 28.16042163167167 26.43348431965393 13.50925384937231 Au 25.04703208772421 25.15041916086988 19.39482518055556 S 29.13204083693318 25.92899904222406 17.82181592767865 Au 11.12353742917457 22.98241632252845 7.12407586543785 S 7.00790556606486 22.38480158488337 8.69995591465482 Au 7.74422826864486 23.13177917562734 13.02202834393110 Au 10.17968497142243 21.09810298920756 19.03964033479123 S 7.51777349781519 24.22203702351877 17.32994453622831 Au 18.89918854759571 18.89984995929836 13.22734728394316 C 7.06222037859534 15.81697521015015 6.05860697998146 C 13.43000902146937 5.84676590914145 7.91910656860055 C 4.82660776366147 16.05996949519429 17.97109250911075 C 13.21604664612666 7.75532375212406 19.90062814889458 C 4.28207543664690 23.35001454866129 18.23664919434206 C 5.14881461331441 25.12679385965727 7.66514312448921 C 15.10653412854793 20.99899774444331 2.75049304901019 C 14.35587736198106 19.99042303618416 23.55409671772660 C 11.92893734115430 29.14577490909592 20.07058638058795 C 23.37433951908195 32.31398549107739 18.55848646080811 C 22.30990401334947 30.92376940469712 6.54106802287866 C 10.42524463149085 30.31578558673638 8.09454419158445 C 22.83060254188860 21.49761616113798 2.93996393504556 C 31.31508611821724 27.83243207645706 8.28474007860657 C 29.98099732793709 29.13109006658682 18.86138580289747 C 21.88366314470170 21.94499392262944 23.72709500285986 C 31.14415009309392 19.56286121684967 20.32627050726350 C 28.15353252736861 8.12096604179766 18.38436542702303 C 27.75614273297046 10.16155383915864 6.47920408896036 C 33.11719542401730 20.69294458551161 8.43279843675385 C 19.39512373460660 14.52031928469433 2.79708821315704 C 20.50906526679928 3.82403774709189 7.82912344569166 C 22.06129201851109 4.03043173906838 18.46424244579355 C 19.82071213562547 14.46311867517784 23.61100007143391 H 6.10270915506326 14.34998809476321 4.93876553763339 H 6.61436243013661 17.70079362797836 5.30298938753921 H 6.46168310201918 15.71750939808234 8.04267385695968 H 11.81228848942714 5.31696973825918 6.72236595680700 H 14.18645539676744 4.14874126888610 8.85011204076591 H 14.90677511617437 6.74072683819361 6.76201327073475 H 5.95383149481614 17.29984670949855 19.19744650878303 H 3.94451453955167 14.55297550202062 19.10226093961641 H 3.34467900899258 17.16262998792011 17.01555018854187 H 14.94160943750150 6.89544811932404 20.67804180844743 H 13.04249554996143 7.24882765302938 17.89465037937722 H 11.55106940217464 7.09142411164468 20.95703025312518 H 4.13465393888047 23.48884447274085 20.30665809049992 H 3.80280899466126 21.43165952073914 17.62455610267183 H 2.99121603065073 24.72029243138374 17.35162099879302 H 3.24505500606112 24.93810414104855 8.48277908115842 H 5.02728829909015 25.06716416405436 5.58949130203171 H 6.00524064933901 26.91276655030134 8.27322592630438 H 14.48179720251853 19.17174987687508 3.50909834569921 H 17.05496603936520 20.84819357455217 2.04692045479900 H 13.85071701579784 21.59741863358413 1.20458116296493 H 15.11134153133867 21.77280365037216 22.80715515083175 H 15.90537696677394 18.82110250920125 24.29650176084265 H 12.98534487078860 20.37793924590526 25.07077444802164 H 12.15688990513119 30.89017634997520 21.17858086907623 H 10.31009723708986 28.05171260409841 20.78132574790010 H 11.62071955385876 29.60328200890846 18.06873768155097 H 22.46839308522997 33.76919912326655 19.73846852968068 H 25.08413045590662 33.10261200688879 17.67634016751955 H 23.87206200906186 30.66558977562077 19.72114453157022 H 22.46252465980155 31.42972818284487 8.54851950287350 H 21.55763456584589 32.52697667380350 5.44899734181826 H 24.18625249687340 30.39227397507572 5.82405781673922 H 8.56020140427408 30.49489289911802 8.99689093338409 H 10.46873714124047 28.62871739525031 6.88152580209337 H 10.81175437874695 32.01435948911804 6.95819341394813 H 21.75146359685223 19.90425823908137 2.15710500698682 H 23.99672092228353 22.35715883175368 1.44713112804366 H 21.53567621283513 22.91265918022031 3.72938572319940 H 31.39364221086748 28.04694935097912 6.21733167236385 H 32.39074702043083 26.15869711787672 8.86019690816209 H 32.10997180757656 29.52744514900414 9.19130829282492 H 28.58168266568897 30.52988918887132 18.25369356022918 H 31.83813562479286 29.58660879657065 18.04252394309646 H 30.11364109370675 29.11763663387146 20.93682830039211 H 20.07501018031368 21.18021949217319 24.40645324743830 H 22.88141463744228 22.87880750891928 25.29403400944794 H 23.05180500414701 20.41383044192121 22.95380904184621 H 30.99925020996388 21.49414457361965 21.07914574994014 H 31.73580738787174 19.64203209976933 18.33827884486820 H 32.51131887556334 18.46003157473840 21.44042460151990 H 27.97799847732974 6.28381364150763 17.42590666188983 H 26.46564641139304 8.48296623396466 19.53951302318630 H 29.85044850877014 8.11542404766007 19.58933694126497 H 28.06141105273765 9.71607754088113 8.48407876486733 H 29.55429614846143 10.05708631321128 5.43839605384609 H 26.38999950864853 8.81567184827832 5.67953965450698 H 34.19766652770603 22.18849068773995 9.39229980725391 H 31.65237907104521 21.54157552394733 7.22707989865689 H 34.40632475362070 19.54130144109373 7.27631437903183 H 21.25985672548543 14.89546474437859 3.62790910836404 H 18.57432806892900 16.28318050199753 2.06478537378466 H 19.57009813091520 13.13676297490323 1.25404001052269 H 18.51188584480139 3.72442154306015 8.36641420802470 H 21.55780179904905 2.26260798757738 8.71566866424097 H 20.69450634588817 3.70776583336570 5.76103443757748 H 23.99250637571107 4.55194739085314 17.93058261079598 H 21.54198552081714 2.22473901553736 17.57071681893373 H 21.91844735994062 3.85618397646991 20.53167932831925 H 20.04045594285445 16.38568046211109 24.36775087405181 H 20.09992397238736 13.07810139733251 25.13806677897097 H 17.92974741420970 14.23756167165618 22.78619959799675 $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 -40.473433 7 39 9 40 45.910906 40 9 31 10 -40.736364 10 31 23 28 45.700910 28 23 12 14 -40.598937 14 12 6 13 45.861536 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 8.347500 9.703770 9.321846 2 S 6.756763 9.599329 11.155458 3 Au 9.035823 11.298111 4.631306 4 S 7.983954 12.418190 2.749617 5 Au 9.524758 12.951607 7.018536 6 Au 11.863327 14.499333 7.609494 7 Au 6.816816 13.691735 6.450654 8 Au 7.681808 8.116268 6.934644 9 Au 5.149594 9.360024 7.412768 10 Au 8.402762 5.397672 6.401584 11 Au 12.306767 11.878441 7.066587 12 Au 13.542489 10.578431 9.148970 13 Au 11.355542 13.411438 4.992782 14 Au 14.803677 10.931360 6.585133 15 Au 7.217519 11.057894 6.953253 16 S 3.593838 7.719438 8.210331 17 S 16.790174 9.873399 5.756644 18 Au 12.797491 8.936271 7.043703 19 Au 10.518414 11.506218 9.387453 20 S 11.186100 12.875484 11.279390 21 Au 11.661603 10.262779 4.678169 22 S 13.196628 10.691185 2.846574 23 Au 12.947693 6.124149 7.548047 24 S 10.687541 14.928874 3.213853 25 S 11.210053 16.640158 8.470358 26 Au 10.466888 7.063134 6.982682 27 S 15.110569 5.580559 8.431201 28 Au 12.304342 7.192239 4.945952 29 S 14.000875 7.066536 3.212184 30 S 14.834657 9.557464 10.934016 31 Au 8.681889 6.578222 9.011939 32 S 7.121652 5.922309 10.756329 33 S 6.509110 4.229594 5.505525 34 S 6.773525 15.940048 5.619388 35 Au 10.996089 8.728907 9.369286 36 S 11.807969 7.409064 11.238301 37 Au 9.449018 8.509606 4.613652 38 S 9.089010 7.019748 2.729169 39 Au 7.652481 12.776514 9.052356 40 Au 6.456363 9.467257 4.845285 41 S 5.548878 8.118316 3.038944 42 S 7.821910 14.401984 10.851878 43 Au 5.390801 6.807413 9.430272 44 Au 6.012893 6.206669 4.329201 45 Au 9.487363 15.503601 9.605124 46 Au 8.762109 15.430015 4.468653 47 Au 14.973089 7.602464 9.630575 48 Au 15.371814 8.445675 4.534731 49 Au 10.314477 5.329578 3.798937 50 S 11.625619 3.595356 4.698137 51 Au 10.997320 3.764135 6.961890 52 Au 11.164689 5.437987 10.144744 53 S 10.454406 3.392990 9.222773 54 Au 14.001162 12.599563 3.946805 55 S 14.806405 14.606341 4.878136 56 Au 14.901853 13.987998 7.148789 57 Au 13.254319 13.309029 10.263299 58 S 15.416012 13.721035 9.430899 59 Au 5.886323 12.161771 3.769899 60 S 3.708424 11.845527 4.603818 61 Au 4.098069 12.240810 6.890961 62 Au 5.386857 11.164635 10.075344 63 S 3.978234 12.817750 9.170612 64 Au 10.001020 10.001370 6.999611 65 C 3.737166 8.369983 3.206077 66 C 7.106855 3.093975 4.190611 67 C 2.554131 8.498570 9.509893 68 C 6.993631 4.103941 10.530959 69 C 2.265977 12.356296 9.650419 70 C 2.724635 13.296527 4.056219 71 C 7.994034 11.112191 1.455498 72 C 7.596803 10.578476 12.464291 73 C 6.312522 15.423280 10.620897 74 C 12.369168 17.099825 9.820728 75 C 11.805893 16.364154 3.461384 76 C 5.516802 16.042423 4.283448 77 C 12.081435 11.376049 1.555762 78 C 16.571230 14.728289 4.384096 79 C 15.865261 15.415509 9.981016 80 C 11.580336 11.612791 12.555838 81 C 16.480774 10.352220 10.756199 82 C 14.898208 4.297430 9.728587 83 C 14.687918 5.377263 3.428647 84 C 17.524865 10.950235 4.462445 85 C 10.263457 7.683822 1.480155 86 C 10.852930 2.023594 4.142994 87 C 11.674333 2.132813 9.770856 88 C 10.488669 7.653553 12.494403 89 H 3.229415 7.593687 2.613482 90 H 3.500170 9.366857 2.806221 91 H 3.419375 8.317348 4.256000 92 H 6.250794 2.813619 3.557323 93 H 7.507149 2.195419 4.683278 94 H 7.888326 3.567039 3.578303 95 H 3.150632 9.154685 10.158851 96 H 2.087347 7.701103 10.108481 97 H 1.769928 9.082073 9.004241 98 H 7.906759 3.648914 10.942348 99 H 6.901791 3.835914 9.469441 100 H 6.112563 3.752620 11.089983 101 H 2.187965 12.429761 10.745821 102 H 2.012360 11.341146 9.326513 103 H 1.582883 13.081415 9.182082 104 H 1.717209 13.196676 4.488893 105 H 2.660326 13.264972 2.957831 106 H 3.177836 14.241623 4.378003 107 H 7.663437 10.145253 1.856935 108 H 9.025099 11.032389 1.083184 109 H 7.329484 11.428862 0.637437 110 H 7.996578 11.521672 12.069027 111 H 8.416763 9.959699 12.857155 112 H 6.871549 10.783541 13.266882 113 H 6.433149 16.346377 11.207222 114 H 5.455868 14.844327 10.997004 115 H 6.149420 15.665382 9.561564 116 H 11.889762 17.869891 10.445148 117 H 13.273950 17.517148 9.353916 118 H 12.632551 16.227531 10.435980 119 H 11.886656 16.631896 4.523682 120 H 11.407809 17.212535 2.883485 121 H 12.798814 16.082899 3.081959 122 H 4.529864 16.137202 4.760950 123 H 5.539817 15.149665 3.641547 124 H 5.721334 16.941269 3.682117 125 H 11.510379 10.532880 1.141491 126 H 12.698518 11.830899 0.765789 127 H 11.396189 12.124857 1.973506 128 H 16.612800 14.841806 3.290070 129 H 17.140445 13.842586 4.688614 130 H 16.991865 15.625251 4.863831 131 H 15.124775 16.155722 9.659439 132 H 16.848016 15.656559 9.547692 133 H 15.935453 15.408390 11.079292 134 H 10.623238 11.208089 12.915339 135 H 12.108323 12.106944 13.385026 136 H 12.198490 10.802534 12.146633 137 H 16.404097 11.374211 11.154604 138 H 16.793866 10.394116 9.704199 139 H 17.204249 9.768628 11.345784 140 H 14.805319 3.325251 9.221393 141 H 14.005017 4.488992 10.339865 142 H 15.796177 4.294497 10.366231 143 H 14.849459 5.141527 4.489581 144 H 15.639460 5.321981 2.877875 145 H 13.964986 4.665053 3.005483 146 H 18.096626 11.741644 4.970191 147 H 16.749718 11.399311 3.824406 148 H 18.207043 10.340811 3.850460 149 H 11.250232 7.882340 1.919807 150 H 9.829111 8.616688 1.092637 151 H 10.356050 6.951676 0.663609 152 H 9.796068 1.970879 4.427316 153 H 11.407897 1.197321 4.612133 154 H 10.951061 1.962065 3.048608 155 H 12.696288 2.408787 9.488456 156 H 11.399528 1.177281 9.298023 157 H 11.598743 2.040605 10.864897 158 H 10.604953 8.670929 12.894858 159 H 10.636422 6.920633 13.302492 160 H 9.488014 7.534193 12.057938 ---------------------------------------------------------------------- internal constraints # type target actual definition 1 Torsion -40.47 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 45.91 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -40.74 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 45.70 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -40.60 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 45.86 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: 1137 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 -18981.170510Ha -22.9881001Ha 1.35E-01 0.0m 1 Ef -18979.231834Ha -21.0494239Ha 8.29E-02 0.1m 2 Ef -18978.771684Ha -20.5892736Ha 4.97E-02 0.1m 3 Ef -18978.710795Ha -20.5283846Ha 3.01E-02 0.1m 4 Ef -18978.656735Ha -20.4743251Ha 1.04E-02 0.1m 5 Ef -18978.649263Ha -20.4668534Ha 3.48E-03 0.1m 6 Ef -18978.648196Ha -20.4657862Ha 1.72E-03 0.2m 7 Ef -18978.647926Ha -20.4655162Ha 7.77E-04 0.2m 8 Ef -18978.647789Ha -20.4653791Ha 3.87E-04 0.2m 9 Ef -18978.647727Ha -20.4653166Ha 1.48E-04 0.2m 10 Ef -18978.647712Ha -20.4653016Ha 6.50E-05 0.2m 11 Ef -18978.647711Ha -20.4653012Ha 3.31E-05 0.3m 12 Ef -18978.647710Ha -20.4653002Ha 1.85E-05 0.3m 13 Ef -18978.647710Ha -20.4652999Ha 1.18E-05 0.3m 14 Ef -18978.647709Ha -20.4652987Ha 6.75E-06 0.3m 15 Ef -18978.647708Ha -20.4652978Ha 3.60E-06 0.3m 16 Ef -18978.647707Ha -20.4652972Ha 2.26E-06 0.4m 17 Ef -18978.647707Ha -20.4652969Ha 1.51E-06 0.4m 18 Ef -18978.647707Ha -20.4652968Ha 9.94E-07 0.4m 19 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16090Ha -4.378eV Energy of Lowest Unoccupied Molecular Orbital: -0.11655Ha -3.171eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774489 18.337467 17.615736 0.000409 0.000212 -0.000118 df S 12.768431 18.140104 21.080760 -0.001179 -0.000018 -0.000388 df Au 17.075231 21.350336 8.751900 0.000168 -0.000551 -0.000422 df S 15.087487 23.466979 5.196024 0.000117 0.000948 0.000267 df Au 17.999183 24.474990 13.263110 -0.000240 0.000238 0.000043 df Au 22.418439 27.399768 14.379860 0.000244 -0.000433 -0.000152 df Au 12.881916 25.873630 12.189970 0.000097 -0.000517 -0.000015 df Au 14.516514 15.337524 13.104578 -0.000328 -0.000402 -0.000082 df Au 9.731323 17.687883 14.008101 0.000018 -0.000158 0.000283 df Au 15.878918 10.200122 12.097241 0.000242 0.000582 0.000230 df Au 23.256418 22.447000 13.353914 0.000635 0.000481 -0.000040 df Au 25.591596 19.990337 17.289048 0.000205 0.000192 -0.000229 df Au 21.458864 25.343944 9.434991 -0.000036 -0.000016 0.000532 df Au 27.974896 20.657276 12.444098 -0.000605 0.000035 0.000064 df Au 13.639134 20.896390 13.139745 -0.000156 0.000343 -0.000104 df S 6.791370 14.587623 15.515277 0.000427 -0.000010 -0.000437 df S 31.728831 18.658020 10.878481 0.000016 -0.000428 0.000595 df Au 24.183754 16.887105 13.310670 0.000358 -0.000281 0.000159 df Au 19.876922 21.743600 17.739716 0.000335 -0.000225 0.000290 df S 21.138666 24.331138 21.314958 -0.000168 0.001026 -0.000335 df Au 22.037235 19.393841 8.840459 -0.000423 0.000442 -0.000171 df S 24.938012 20.203412 5.379245 0.001185 -0.000110 0.000327 df Au 24.467593 11.572964 14.263742 -0.000290 0.000134 0.000022 df S 20.196526 28.211484 6.073302 -0.000690 0.000088 -0.000746 df S 21.183929 31.445341 16.006657 -0.000660 -0.000310 -0.000250 df Au 19.779551 13.347389 13.195357 -0.000008 -0.000386 -0.000051 df S 28.554837 10.545727 15.932661 0.000262 0.000717 -0.000020 df Au 23.251837 13.591361 9.346495 0.000205 -0.000305 -0.000501 df S 26.457819 13.353818 6.070149 -0.000013 0.000851 0.000029 df S 28.033439 18.060989 20.662295 -0.000452 -0.000399 0.000578 df Au 16.406392 12.431039 17.030096 0.000521 -0.000267 -0.000554 df S 13.457971 11.191542 20.326516 -0.000837 0.000649 0.000511 df S 12.300435 7.992774 10.403934 -0.000454 0.000543 0.000152 df S 12.800107 30.122326 10.619105 0.000756 -0.000012 0.000508 df Au 20.779597 16.495244 17.705384 -0.000396 0.000205 0.000474 df S 22.313827 14.001102 21.237311 0.000816 -0.000635 -0.000253 df Au 17.856056 16.080824 8.718539 0.000241 0.000395 0.000174 df S 17.175739 13.265401 5.157383 -0.000736 -0.000571 -0.000232 df Au 14.461093 24.144112 17.106473 -0.000436 -0.000117 0.000000 df Au 12.200758 17.890524 9.156262 -0.000010 0.000385 0.000362 df S 10.485861 15.341394 5.742771 0.000283 -0.000595 -0.000955 df S 14.781267 27.215806 20.507078 0.000425 0.000074 0.000418 df Au 10.187137 12.864146 17.820631 0.000702 0.000117 -0.000064 df Au 11.362721 11.728904 8.181004 0.000442 -0.000109 0.000359 df Au 17.928518 29.297560 18.151054 0.000466 -0.000195 -0.000244 df Au 16.557987 29.158503 8.444531 -0.000044 -0.000213 0.000223 df Au 28.295038 14.366575 18.199149 -0.000431 -0.000125 -0.000474 df Au 29.048519 15.960013 8.569400 -0.000454 -0.000000 -0.000225 df Au 19.491538 10.071443 7.178950 0.000277 -0.000362 0.000364 df S 21.969237 6.794237 8.878192 0.000044 0.001301 -0.000130 df Au 20.781922 7.113185 13.156064 -0.000094 0.000146 0.000210 df Au 21.098205 10.276305 19.170787 -0.000138 0.000501 -0.000269 df S 19.755964 6.411821 17.428515 -0.000787 0.000429 -0.000121 df Au 26.458362 23.809723 7.458381 -0.000486 -0.000445 0.000162 df S 27.980051 27.601984 9.218341 -0.000708 0.000258 -0.000222 df Au 28.160422 26.433484 13.509254 -0.000221 -0.000274 0.000624 df Au 25.047032 25.150419 19.394825 0.000172 -0.000163 -0.000306 df S 29.132041 25.928999 17.821816 -0.000509 -0.000656 -0.000468 df Au 11.123537 22.982416 7.124076 -0.000164 -0.000241 0.000088 df S 7.007906 22.384802 8.699956 0.000537 -0.000763 0.000523 df Au 7.744228 23.131779 13.022028 0.000035 -0.000274 -0.000337 df Au 10.179685 21.098103 19.039640 0.000707 -0.000080 0.000207 df S 7.517773 24.222037 17.329945 0.000834 -0.000041 -0.000089 df Au 18.899189 18.899850 13.227347 0.000071 0.000009 -0.000106 df C 7.062220 15.816975 6.058607 0.002309 -0.000208 0.000385 df C 13.430009 5.846766 7.919107 -0.000697 0.001630 0.001512 df C 4.826608 16.059969 17.971093 0.001973 -0.000488 -0.001036 df C 13.216047 7.755324 19.900628 0.000313 0.002352 -0.000212 df C 4.282075 23.350015 18.236649 0.002302 -0.000399 -0.000914 df C 5.148815 25.126794 7.665143 0.001586 -0.001649 0.001085 df C 15.106534 20.998998 2.750493 0.000234 0.001038 0.002390 df C 14.355877 19.990423 23.554097 -0.000367 -0.000803 -0.002664 df C 11.928937 29.145775 20.070586 0.002128 -0.000779 0.000064 df C 23.374340 32.313985 18.558486 -0.001341 -0.001166 -0.001484 df C 22.309904 30.923769 6.541068 -0.001247 -0.002124 0.000042 df C 10.425245 30.315786 8.094544 0.001676 0.000051 0.001383 df C 22.830603 21.497616 2.939964 0.000539 -0.000683 0.002533 df C 31.315086 27.832432 8.284740 -0.002230 -0.000638 0.000824 df C 29.980997 29.131090 18.861386 -0.001452 -0.001675 -0.001262 df C 21.883663 21.944994 23.727095 -0.000344 0.001089 -0.002165 df C 31.144150 19.562861 20.326271 -0.001945 -0.001041 -0.000234 df C 28.153533 8.120966 18.384365 -0.000426 0.001636 -0.001316 df C 27.756143 10.161554 6.479204 -0.000884 0.002030 -0.000029 df C 33.117195 20.692945 8.432798 -0.000934 -0.001636 0.001272 df C 19.395124 14.520319 2.797088 -0.001089 -0.000459 0.002251 df C 20.509065 3.824038 7.829123 0.000417 0.002115 0.000967 df C 22.061292 4.030432 18.464242 -0.000476 0.001910 -0.000654 df C 19.820712 14.463119 23.611000 0.001276 -0.000085 -0.002548 df H 6.102709 14.349988 4.938766 -0.001004 -0.001444 -0.001172 df H 6.614362 17.700794 5.302989 -0.000688 0.001689 -0.000378 df H 6.461683 15.717509 8.042674 -0.000657 0.000004 0.001525 df H 11.812288 5.316970 6.722366 -0.001519 -0.000566 -0.001415 df H 14.186455 4.148741 8.850112 0.000761 -0.001428 0.000503 df H 14.906775 6.740727 6.762013 0.001482 0.000471 -0.001024 df H 5.953831 17.299847 19.197447 0.000398 0.000885 0.000759 df H 3.944515 14.552976 19.102261 -0.000994 -0.001409 0.001348 df H 3.344679 17.162630 17.015550 -0.001395 0.001150 -0.000561 df H 14.941609 6.895448 20.678042 0.001447 -0.001002 0.000526 df H 13.042496 7.248828 17.894650 -0.000075 -0.000623 -0.001807 df H 11.551069 7.091424 20.957030 -0.001792 -0.000750 0.001206 df H 4.134654 23.488844 20.306658 -0.000444 0.000055 0.001839 df H 3.802809 21.431660 17.624556 -0.000651 -0.001359 -0.000260 df H 2.991216 24.720292 17.351621 -0.001488 0.001323 -0.000802 df H 3.245055 24.938104 8.482779 -0.002024 -0.000056 0.000726 df H 5.027288 25.067164 5.589491 -0.000299 0.000033 -0.002037 df H 6.005241 26.912767 8.273226 0.000589 0.001782 0.000373 df H 14.481797 19.171750 3.509098 -0.000174 -0.001527 0.000543 df H 17.054966 20.848194 2.046920 0.001511 -0.000380 -0.000526 df H 13.850717 21.597419 1.204581 -0.001199 0.000473 -0.001563 df H 15.111342 21.772804 22.807155 0.000766 0.000981 -0.000480 df H 15.905377 18.821103 24.296502 0.001532 -0.000689 0.000777 df H 12.985345 20.377939 25.070774 -0.001357 0.000497 0.001659 df H 12.156890 30.890176 21.178581 0.000242 0.001337 0.000941 df H 10.310097 28.051713 20.781326 -0.001766 -0.000906 0.000551 df H 11.620720 29.603282 18.068738 -0.000460 0.000382 -0.001870 df H 22.468393 33.769199 19.738469 -0.000748 0.001727 0.001493 df H 25.084130 33.102612 17.676340 0.001523 0.000427 -0.000418 df H 23.872062 30.665590 19.721145 0.000553 -0.001110 0.000880 df H 22.462525 31.429728 8.548520 0.000264 0.000427 0.001697 df H 21.557635 32.526977 5.448997 -0.000748 0.001660 -0.001141 df H 24.186252 30.392274 5.824058 0.001618 -0.000161 -0.000431 df H 8.560201 30.494893 8.996891 -0.001576 -0.000010 0.000326 df H 10.468737 28.628717 6.881526 -0.000260 -0.001352 -0.001101 df H 10.811754 32.014359 6.958193 0.000236 0.001400 -0.001028 df H 21.751464 19.904258 2.157105 -0.001050 -0.001071 -0.000531 df H 23.996721 22.357159 1.447131 0.000994 0.000860 -0.001604 df H 21.535676 22.912659 3.729386 -0.001048 0.000799 0.000518 df H 31.393642 28.046949 6.217332 0.000332 0.000215 -0.001857 df H 32.390747 26.158697 8.860197 0.001182 -0.001344 0.000360 df H 32.109972 29.527445 9.191308 0.000931 0.001634 0.000810 df H 28.581683 30.529889 18.253694 -0.000672 0.001020 -0.000149 df H 31.838136 29.586609 18.042524 0.001783 0.000643 -0.000620 df H 30.113641 29.117637 20.936828 0.000234 0.000241 0.001891 df H 20.075010 21.180219 24.406453 -0.001311 -0.000897 0.000596 df H 22.881415 22.878808 25.294034 0.000780 0.000541 0.001352 df H 23.051805 20.413830 22.953809 0.000662 -0.001351 -0.000543 df H 30.999250 21.494145 21.079146 0.000112 0.001723 0.000549 df H 31.735807 19.642032 18.338279 0.000582 0.000222 -0.001644 df H 32.511319 18.460032 21.440425 0.001183 -0.001041 0.001067 df H 27.977998 6.283814 17.425907 -0.000372 -0.001496 -0.000477 df H 26.465646 8.482966 19.539513 -0.001175 -0.000016 0.000729 df H 29.850449 8.115424 19.589337 0.001871 -0.000146 0.001472 df H 28.061411 9.716078 8.484079 0.000282 -0.000484 0.001796 df H 29.554296 10.057086 5.438396 0.001760 -0.000199 -0.001157 df H 26.390000 8.815672 5.679540 -0.001018 -0.001310 -0.000406 df H 34.197667 22.188491 9.392300 0.000802 0.001560 0.000512 df H 31.652379 21.541576 7.227080 -0.001038 0.000877 -0.001117 df H 34.406325 19.541301 7.276314 0.001114 -0.000841 -0.001108 df H 21.259857 14.895465 3.627909 0.001483 0.000673 0.000626 df H 18.574328 16.283181 2.064785 -0.000273 0.001513 -0.000591 df H 19.570098 13.136763 1.254040 0.000200 -0.001132 -0.001417 df H 18.511886 3.724422 8.366414 -0.001499 -0.000337 0.000285 df H 21.557802 2.262608 8.715669 0.000835 -0.001543 0.000639 df H 20.694506 3.707766 5.761034 0.000013 -0.000384 -0.001854 df H 23.992506 4.551947 17.930583 0.001328 0.000243 -0.000288 df H 21.541986 2.224739 17.570717 -0.000430 -0.001952 -0.000917 df H 21.918447 3.856184 20.531679 -0.000034 -0.000330 0.001843 df H 20.040456 16.385680 24.367751 -0.000214 0.001716 0.000696 df H 20.099924 13.078101 25.138067 0.000184 -0.001365 0.001625 df H 17.929747 14.237562 22.786200 -0.001536 0.000197 -0.000599 df binding energy -20.8725998Ha -567.97258eV -13098.016kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.2595179Ha Electrostatic = -0.8839565Ha Exchange-correlation = 7.3722553Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4073031Ha ===================== Total DFT-D energy = -18979.0550099Ha Total Energy Binding E Time Iter Ef -18979.055010Ha -20.8725998Ha 0.5m 20 Df binding energy extrapolated to T=0K -20.8725998 Ha -567.97258 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347500 9.703770 9.321846 2 S 6.756763 9.599329 11.155458 3 Au 9.035823 11.298111 4.631306 4 S 7.983954 12.418190 2.749617 5 Au 9.524758 12.951607 7.018536 6 Au 11.863327 14.499333 7.609494 7 Au 6.816816 13.691735 6.450654 8 Au 7.681808 8.116268 6.934644 9 Au 5.149594 9.360024 7.412768 10 Au 8.402762 5.397672 6.401584 11 Au 12.306767 11.878441 7.066587 12 Au 13.542489 10.578431 9.148970 13 Au 11.355542 13.411438 4.992782 14 Au 14.803677 10.931360 6.585133 15 Au 7.217519 11.057894 6.953253 16 S 3.593838 7.719438 8.210331 17 S 16.790174 9.873399 5.756644 18 Au 12.797491 8.936271 7.043703 19 Au 10.518414 11.506218 9.387453 20 S 11.186100 12.875484 11.279390 21 Au 11.661603 10.262779 4.678169 22 S 13.196628 10.691185 2.846574 23 Au 12.947693 6.124149 7.548047 24 S 10.687541 14.928874 3.213853 25 S 11.210053 16.640158 8.470358 26 Au 10.466888 7.063134 6.982682 27 S 15.110569 5.580559 8.431201 28 Au 12.304342 7.192239 4.945952 29 S 14.000875 7.066536 3.212184 30 S 14.834657 9.557464 10.934016 31 Au 8.681889 6.578222 9.011939 32 S 7.121652 5.922309 10.756329 33 S 6.509110 4.229594 5.505525 34 S 6.773525 15.940048 5.619388 35 Au 10.996089 8.728907 9.369286 36 S 11.807969 7.409064 11.238301 37 Au 9.449018 8.509606 4.613652 38 S 9.089010 7.019748 2.729169 39 Au 7.652481 12.776514 9.052356 40 Au 6.456363 9.467257 4.845285 41 S 5.548878 8.118316 3.038944 42 S 7.821910 14.401984 10.851878 43 Au 5.390801 6.807413 9.430272 44 Au 6.012893 6.206669 4.329201 45 Au 9.487363 15.503601 9.605124 46 Au 8.762109 15.430015 4.468653 47 Au 14.973089 7.602464 9.630575 48 Au 15.371814 8.445675 4.534731 49 Au 10.314477 5.329578 3.798937 50 S 11.625619 3.595356 4.698137 51 Au 10.997320 3.764135 6.961890 52 Au 11.164689 5.437987 10.144744 53 S 10.454406 3.392990 9.222773 54 Au 14.001162 12.599563 3.946805 55 S 14.806405 14.606341 4.878136 56 Au 14.901853 13.987998 7.148789 57 Au 13.254319 13.309029 10.263299 58 S 15.416012 13.721035 9.430899 59 Au 5.886323 12.161771 3.769899 60 S 3.708424 11.845527 4.603818 61 Au 4.098069 12.240810 6.890961 62 Au 5.386857 11.164635 10.075344 63 S 3.978234 12.817750 9.170612 64 Au 10.001020 10.001370 6.999611 65 C 3.737166 8.369983 3.206077 66 C 7.106855 3.093975 4.190611 67 C 2.554131 8.498570 9.509893 68 C 6.993631 4.103941 10.530959 69 C 2.265977 12.356296 9.650419 70 C 2.724635 13.296527 4.056219 71 C 7.994034 11.112191 1.455498 72 C 7.596803 10.578476 12.464291 73 C 6.312522 15.423280 10.620897 74 C 12.369168 17.099825 9.820728 75 C 11.805893 16.364154 3.461384 76 C 5.516802 16.042423 4.283448 77 C 12.081435 11.376049 1.555762 78 C 16.571230 14.728289 4.384096 79 C 15.865261 15.415509 9.981016 80 C 11.580336 11.612791 12.555838 81 C 16.480774 10.352220 10.756199 82 C 14.898208 4.297430 9.728587 83 C 14.687918 5.377263 3.428647 84 C 17.524865 10.950235 4.462445 85 C 10.263457 7.683822 1.480155 86 C 10.852930 2.023594 4.142994 87 C 11.674333 2.132813 9.770856 88 C 10.488669 7.653553 12.494403 89 H 3.229415 7.593687 2.613482 90 H 3.500170 9.366857 2.806221 91 H 3.419375 8.317348 4.256000 92 H 6.250794 2.813619 3.557323 93 H 7.507149 2.195419 4.683278 94 H 7.888326 3.567039 3.578303 95 H 3.150632 9.154685 10.158851 96 H 2.087347 7.701103 10.108481 97 H 1.769928 9.082073 9.004241 98 H 7.906759 3.648914 10.942348 99 H 6.901791 3.835914 9.469441 100 H 6.112563 3.752620 11.089983 101 H 2.187965 12.429761 10.745821 102 H 2.012360 11.341146 9.326513 103 H 1.582883 13.081415 9.182082 104 H 1.717209 13.196676 4.488893 105 H 2.660326 13.264972 2.957831 106 H 3.177836 14.241623 4.378003 107 H 7.663437 10.145253 1.856935 108 H 9.025099 11.032389 1.083184 109 H 7.329484 11.428862 0.637437 110 H 7.996578 11.521672 12.069027 111 H 8.416763 9.959699 12.857155 112 H 6.871549 10.783541 13.266882 113 H 6.433149 16.346377 11.207222 114 H 5.455868 14.844327 10.997004 115 H 6.149420 15.665382 9.561564 116 H 11.889762 17.869891 10.445148 117 H 13.273950 17.517148 9.353916 118 H 12.632551 16.227531 10.435980 119 H 11.886656 16.631896 4.523682 120 H 11.407809 17.212535 2.883485 121 H 12.798814 16.082899 3.081959 122 H 4.529864 16.137202 4.760950 123 H 5.539817 15.149665 3.641547 124 H 5.721334 16.941269 3.682117 125 H 11.510379 10.532880 1.141491 126 H 12.698518 11.830899 0.765789 127 H 11.396189 12.124857 1.973506 128 H 16.612800 14.841806 3.290070 129 H 17.140445 13.842586 4.688614 130 H 16.991865 15.625251 4.863831 131 H 15.124775 16.155722 9.659439 132 H 16.848016 15.656559 9.547692 133 H 15.935453 15.408390 11.079292 134 H 10.623238 11.208089 12.915339 135 H 12.108323 12.106944 13.385026 136 H 12.198490 10.802534 12.146633 137 H 16.404097 11.374211 11.154604 138 H 16.793866 10.394116 9.704199 139 H 17.204249 9.768628 11.345784 140 H 14.805319 3.325251 9.221393 141 H 14.005017 4.488992 10.339865 142 H 15.796177 4.294497 10.366231 143 H 14.849459 5.141527 4.489581 144 H 15.639460 5.321981 2.877875 145 H 13.964986 4.665053 3.005483 146 H 18.096626 11.741644 4.970191 147 H 16.749718 11.399311 3.824406 148 H 18.207043 10.340811 3.850460 149 H 11.250232 7.882340 1.919807 150 H 9.829111 8.616688 1.092637 151 H 10.356050 6.951676 0.663609 152 H 9.796068 1.970879 4.427316 153 H 11.407897 1.197321 4.612133 154 H 10.951061 1.962065 3.048608 155 H 12.696288 2.408787 9.488456 156 H 11.399528 1.177281 9.298023 157 H 11.598743 2.040605 10.864897 158 H 10.604953 8.670929 12.894858 159 H 10.636422 6.920633 13.302492 160 H 9.488014 7.534193 12.057938 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.000748 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.090258 Norm of Displacement of Cartesian Coordinates: 1.041811 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18979.0550099 0.0000000 0.007345 0.337247 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.208726E+02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.734514E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.337247E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -40.47 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 45.91 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -40.74 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 45.70 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -40.60 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 45.86 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.644344Ha -20.4619336Ha 1.55E-02 0.6m 1 Ef -18978.640536Ha -20.4581257Ha 1.21E-02 0.6m 2 Ef -18978.649081Ha -20.4666714Ha 2.59E-03 0.6m 3 Ef -18978.648397Ha -20.4659872Ha 9.87E-04 0.6m 4 Ef -18978.648294Ha -20.4658837Ha 5.77E-04 0.7m 5 Ef -18978.648270Ha -20.4658604Ha 2.98E-04 0.7m 6 Ef -18978.648287Ha -20.4658768Ha 9.52E-05 0.7m 7 Ef -18978.648304Ha -20.4658939Ha 4.57E-05 0.7m 8 Ef -18978.648310Ha -20.4659003Ha 2.60E-05 0.7m 9 Ef -18978.648312Ha -20.4659023Ha 1.52E-05 0.8m 10 Ef -18978.648313Ha -20.4659032Ha 8.30E-06 0.8m 11 Ef -18978.648313Ha -20.4659027Ha 3.63E-06 0.8m 12 Ef -18978.648312Ha -20.4659024Ha 2.05E-06 0.8m 13 Ef -18978.648312Ha -20.4659022Ha 1.10E-06 0.8m 14 Ef -18978.648312Ha -20.4659023Ha 5.46E-07 0.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16071Ha -4.373eV Energy of Lowest Unoccupied Molecular Orbital: -0.11669Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.754433 18.330930 17.615110 -0.000120 0.000218 -0.000494 df S 12.722305 18.157179 21.061577 -0.000879 0.000158 -0.000012 df Au 17.056654 21.341368 8.753143 0.000234 0.000259 0.000106 df S 15.083368 23.461069 5.188474 0.000082 0.000889 0.000140 df Au 17.976019 24.459776 13.260572 0.000271 0.000115 -0.000104 df Au 22.382644 27.394795 14.373227 0.000100 -0.001782 -0.000551 df Au 12.844869 25.847408 12.182028 -0.000881 -0.001321 -0.000059 df Au 14.509329 15.317905 13.105705 -0.000903 -0.000307 -0.000221 df Au 9.722941 17.650058 14.003596 0.000809 -0.000457 0.000193 df Au 15.883266 10.175900 12.099087 -0.001307 -0.000240 -0.000223 df Au 23.235973 22.442663 13.353180 0.000379 0.000381 -0.000034 df Au 25.580434 19.989813 17.285401 0.000298 -0.000005 -0.000163 df Au 21.435318 25.338911 9.434961 -0.000869 -0.000199 0.001304 df Au 27.962473 20.668300 12.443746 -0.000652 0.000420 0.000067 df Au 13.620644 20.872003 13.138314 0.000180 0.000519 0.000220 df S 6.781482 14.531864 15.502042 -0.000495 -0.001421 -0.000337 df S 31.723824 18.674718 10.872226 0.000660 -0.000566 0.000363 df Au 24.172513 16.883972 13.312004 0.000155 -0.000604 0.000309 df Au 19.865043 21.735452 17.739052 0.000327 0.000264 -0.000093 df S 21.134026 24.329272 21.309324 -0.000262 0.000516 -0.000076 df Au 22.026807 19.385912 8.841066 -0.000111 0.000114 0.000335 df S 24.931062 20.200368 5.380867 0.000686 -0.000022 0.000045 df Au 24.469177 11.574230 14.265890 0.000230 0.000294 -0.000009 df S 20.173889 28.222736 6.077833 0.000085 0.002824 -0.000391 df S 21.124622 31.465587 15.990565 -0.002132 0.002739 -0.000416 df Au 19.776017 13.335561 13.198898 0.000363 -0.000183 -0.000051 df S 28.551383 10.553120 15.927824 -0.000993 0.000396 -0.000016 df Au 23.249832 13.582390 9.352015 0.000173 -0.000120 -0.000097 df S 26.465621 13.337222 6.080800 0.000840 -0.000306 0.000109 df S 28.032217 18.075405 20.653579 -0.002301 -0.000436 0.000630 df Au 16.399176 12.413202 17.030748 -0.000090 0.000279 -0.000923 df S 13.451092 11.144334 20.321869 -0.001638 -0.001848 0.000164 df S 12.334781 7.964330 10.406777 0.002320 0.001291 0.000541 df S 12.752730 30.105121 10.600706 0.000477 0.001208 0.000205 df Au 20.771458 16.479650 17.703623 0.000272 -0.000066 -0.000016 df S 22.312638 13.989535 21.237654 0.000601 -0.000414 -0.000078 df Au 17.851301 16.059334 8.719509 0.000078 0.000020 0.000493 df S 17.185539 13.225910 5.167663 -0.000347 -0.000186 -0.000348 df Au 14.436914 24.127276 17.100212 -0.001113 -0.001095 -0.000320 df Au 12.185018 17.860967 9.156548 0.000292 -0.001538 0.000646 df S 10.489844 15.312334 5.750634 0.004385 0.000134 -0.001222 df S 14.726808 27.228346 20.496662 -0.003592 0.004590 -0.000527 df Au 10.184537 12.840069 17.821470 0.000743 0.001233 0.000095 df Au 11.318987 11.673653 8.169436 -0.001549 -0.000414 0.000198 df Au 17.924113 29.249735 18.152348 0.002150 -0.001998 0.000397 df Au 16.512166 29.120441 8.433001 -0.000265 -0.001384 -0.000010 df Au 28.319289 14.374144 18.200643 0.000283 0.000015 -0.000455 df Au 29.037960 15.971802 8.571246 -0.000861 0.000308 -0.000208 df Au 19.508120 10.031671 7.184136 0.000108 -0.000394 0.000381 df S 21.997137 6.750006 8.865087 0.000153 0.000649 -0.000464 df Au 20.843275 7.062582 13.153442 -0.000053 -0.000005 0.000226 df Au 21.147362 10.246504 19.171697 0.000623 0.000174 0.000002 df S 19.856783 6.360768 17.435430 -0.000266 -0.000055 -0.000042 df Au 26.494618 23.787380 7.466231 0.000501 -0.000832 0.000004 df S 28.062690 27.563254 9.224543 0.000084 0.000289 -0.000302 df Au 28.209844 26.422784 13.525284 0.000127 -0.000367 0.000622 df Au 25.047438 25.152550 19.396684 0.000262 -0.000304 -0.000327 df S 29.143775 25.935104 17.850046 -0.000154 -0.000393 0.000008 df Au 11.112124 23.091403 7.127334 -0.000436 0.001468 -0.000075 df S 6.980980 22.610596 8.702344 0.000302 0.000747 0.000404 df Au 7.732954 23.289833 13.034772 0.000249 0.000129 -0.000012 df Au 10.169283 21.154651 19.027396 0.001496 0.000688 -0.000131 df S 7.538625 24.330071 17.358031 0.000881 0.000584 0.000449 df Au 18.885152 18.887138 13.227321 0.000049 -0.000001 -0.000101 df C 7.043841 15.775671 6.060920 -0.001324 -0.000843 0.000430 df C 13.451731 5.803722 7.931057 -0.001707 0.000762 0.000307 df C 4.802288 16.008966 17.944225 0.001335 -0.000188 -0.000256 df C 13.233109 7.715763 19.894311 0.000223 0.001987 0.000202 df C 4.292624 23.501451 18.269340 0.000766 -0.000277 -0.000808 df C 5.204674 25.413935 7.685989 0.000772 -0.000204 0.000131 df C 15.034865 21.007259 2.727417 0.000257 0.000298 0.000893 df C 14.286764 19.979603 23.569116 -0.000003 -0.000481 -0.001534 df C 11.880498 29.122091 20.057460 0.002574 -0.002701 0.000943 df C 23.338786 32.335155 18.525793 0.000162 -0.001451 -0.000498 df C 22.278039 30.928731 6.548021 -0.001275 -0.001930 -0.000718 df C 10.365745 30.266991 8.086397 0.000357 -0.000883 0.000318 df C 22.867083 21.515089 2.915472 0.000187 -0.000338 0.001223 df C 31.402260 27.754393 8.299255 -0.000834 -0.000679 0.000238 df C 29.988941 29.138277 18.888313 -0.000460 -0.000725 -0.000874 df C 21.888325 21.979903 23.754916 -0.000107 0.000748 -0.000648 df C 31.144681 19.592906 20.308160 0.000186 -0.000291 -0.000377 df C 28.173505 8.117642 18.370767 0.000279 0.000760 -0.000358 df C 27.759385 10.149329 6.493528 -0.000663 0.001463 -0.000189 df C 33.103799 20.724343 8.434465 -0.000785 -0.000318 0.000453 df C 19.382716 14.454532 2.772789 -0.000400 -0.000293 0.000676 df C 20.537761 3.778803 7.820234 0.000305 0.001024 -0.000003 df C 22.191241 4.006425 18.466127 -0.000317 0.000484 -0.000167 df C 19.832855 14.408578 23.634367 0.000398 0.000193 -0.001233 df H 6.091013 14.310322 4.941417 -0.000764 -0.000328 -0.000377 df H 6.598711 17.654580 5.304408 -0.000223 0.000075 0.000130 df H 6.443941 15.675446 8.041848 -0.000672 0.000076 0.000498 df H 11.840633 5.266766 6.738103 0.000115 -0.000309 -0.000657 df H 14.209226 4.114354 8.871950 0.000362 -0.000872 0.000317 df H 14.924099 6.698252 6.774875 0.000529 0.000381 -0.000155 df H 5.918165 17.250745 19.174326 -0.000029 0.000385 0.000429 df H 3.920730 14.501194 19.067507 -0.000325 -0.000628 0.000467 df H 3.325538 17.103010 16.977254 -0.000664 0.000319 -0.000292 df H 14.961748 6.870738 20.672579 0.000563 -0.000363 0.000149 df H 13.064835 7.210748 17.891629 0.000001 -0.000137 -0.000487 df H 11.574589 7.043148 20.946174 -0.000586 -0.000040 0.000408 df H 4.160521 23.622257 20.337831 -0.000166 0.000039 0.000697 df H 3.784803 21.599956 17.638936 -0.000210 0.000054 -0.000013 df H 3.024258 24.899069 17.404797 -0.000588 0.000494 -0.000146 df H 3.299170 25.275351 8.499390 -0.000751 0.000088 0.000237 df H 5.086520 25.372248 5.614109 -0.000222 0.000057 -0.000607 df H 6.113811 27.163486 8.308681 0.000607 0.000867 0.000183 df H 14.370500 19.193812 3.477489 -0.000255 -0.000384 0.000143 df H 16.973952 20.817954 2.016333 0.000439 -0.000234 -0.000240 df H 13.789395 21.644981 1.194398 -0.000396 0.000215 -0.000645 df H 15.057791 21.763293 22.848512 0.000251 0.000300 -0.000228 df H 15.816837 18.796068 24.319019 0.000408 -0.000056 0.000270 df H 12.899620 20.358310 25.068487 -0.000672 0.000295 0.000955 df H 12.096285 30.865481 21.161931 0.000513 -0.000000 0.000282 df H 10.272067 28.018530 20.767281 -0.000849 -0.000479 0.000295 df H 11.572554 29.575997 18.058206 0.000155 -0.000108 -0.000785 df H 22.429094 33.789958 19.696758 -0.000686 0.000822 0.000302 df H 25.034933 33.127209 17.630693 0.000305 -0.000027 0.000086 df H 23.848807 30.698015 19.693956 0.000557 -0.000200 0.000734 df H 22.424829 31.434993 8.552479 0.000006 0.000058 0.000589 df H 21.526121 32.526568 5.456747 -0.000406 0.000291 -0.000311 df H 24.152902 30.397532 5.835212 0.000668 -0.000014 -0.000143 df H 8.508629 30.441983 8.998428 -0.000904 -0.000266 -0.000008 df H 10.414797 28.578040 6.881800 -0.000327 -0.000381 -0.000522 df H 10.740157 31.961079 6.946331 0.000257 0.000417 -0.000096 df H 21.781690 19.935170 2.123068 -0.000285 -0.000111 -0.000124 df H 24.062022 22.355417 1.439741 0.000298 0.000349 -0.000733 df H 21.583474 22.946260 3.685790 -0.000142 0.000162 0.000079 df H 31.485533 27.958146 6.235024 0.000172 0.000081 -0.000565 df H 32.452918 26.073906 8.885062 0.000422 -0.000383 0.000073 df H 32.211186 29.441283 9.200556 0.000511 0.000657 0.000341 df H 28.594888 30.532230 18.265726 -0.000116 0.000238 -0.000059 df H 31.848909 29.588022 18.083257 0.000586 0.000319 -0.000106 df H 30.104140 29.126787 20.961397 0.000134 0.000113 0.000847 df H 20.084235 21.218013 24.438928 -0.000240 -0.000249 0.000184 df H 22.875241 22.941100 25.306386 0.000162 -0.000004 0.000338 df H 23.065809 20.447975 23.004301 0.000296 -0.000569 -0.000267 df H 30.989392 21.520206 21.058436 0.000150 0.000578 0.000183 df H 31.727972 19.671663 18.321286 0.000362 0.000182 -0.000538 df H 32.519058 18.501424 21.417335 0.000597 -0.000144 0.000268 df H 28.003640 6.287870 17.403412 -0.000294 -0.000676 -0.000198 df H 26.489621 8.471016 19.529297 -0.000427 0.000039 0.000134 df H 29.870195 8.115115 19.567779 0.000512 -0.000190 0.000633 df H 28.062884 9.705941 8.495516 0.000163 -0.000129 0.000641 df H 29.554874 10.044499 5.456789 0.000468 -0.000044 -0.000402 df H 26.394498 8.807541 5.692559 -0.000431 -0.000623 -0.000137 df H 34.178354 22.214430 9.401723 0.000191 0.000817 0.000130 df H 31.639136 21.571615 7.233574 -0.000168 0.000398 -0.000456 df H 34.394622 19.580036 7.277838 0.000487 -0.000435 -0.000452 df H 21.253020 14.830654 3.581982 0.000385 0.000194 0.000204 df H 18.555659 16.207544 2.034756 0.000085 0.000231 -0.000135 df H 19.537791 13.057395 1.245866 0.000123 -0.000160 -0.000406 df H 18.546547 3.676867 8.369010 -0.000610 -0.000185 0.000112 df H 21.594454 2.221833 8.697559 0.000384 -0.000719 0.000227 df H 20.711975 3.670325 5.755811 -0.000084 -0.000115 -0.000220 df H 24.112586 4.548058 17.924149 0.000824 0.000247 -0.000192 df H 21.687842 2.197388 17.581454 -0.000055 -0.000591 -0.000135 df H 22.056995 3.836813 20.530392 0.000026 -0.000224 0.000488 df H 20.036414 16.326835 24.394913 -0.000195 0.000245 0.000205 df H 20.145552 13.022402 25.148525 -0.000034 -0.000506 0.000686 df H 17.942207 14.158342 22.825927 -0.000264 0.000037 -0.000005 df binding energy -20.8723784Ha -567.96656eV -13097.877kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9816583Ha Electrostatic = -1.1678845Ha Exchange-correlation = 7.3777182Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4064762Ha ===================== Total DFT-D energy = -18979.0547885Ha Total Energy Binding E Time Iter Ef -18979.054788Ha -20.8723784Ha 1.0m 16 Df binding energy extrapolated to T=0K -20.8723784 Ha -567.96656 eV Evaluating last optimization step: Predicted energy change = -0.000748 Ha Actual energy change = 0.000221 Ha Rejection threshold = 0.000200 Ha Warning: Energy went up too far during optimization. Dismissing last step and starting in new search direction. Warning: optimizer is doing something very strange. Switching to optimizing in cartesian coordinates. internal constraints # type target actual definition 1 Torsion -40.47 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 45.91 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -40.74 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 45.70 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -40.60 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 45.86 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Warning: switching to optimization with Cartesians Switching to Cartesian coordinates Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Resetting SCF cycle automatically Symmetry orbitals C1 n norb representation 1 1888 a total number of valence orbitals: 1888 molecule charge= 0.0 active electron number= 1360.0 (without charge= 1360.0) electron temperature= 0.001_Ha 0.03_eV 316._K real array elements, matrices vectors etc: 88.7 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 -18981.180831Ha -22.9984208Ha 1.35E-01 1.0m 1 Ef -18979.234811Ha -21.0524006Ha 8.31E-02 1.0m 2 Ef -18978.772437Ha -20.5900265Ha 4.98E-02 1.1m 3 Ef -18978.711344Ha -20.5289340Ha 3.01E-02 1.1m 4 Ef -18978.657093Ha -20.4746833Ha 1.04E-02 1.1m 5 Ef -18978.649575Ha -20.4671648Ha 3.49E-03 1.1m 6 Ef -18978.648505Ha -20.4660952Ha 1.72E-03 1.1m 7 Ef -18978.648236Ha -20.4658256Ha 7.79E-04 1.2m 8 Ef -18978.648098Ha -20.4656882Ha 3.88E-04 1.2m 9 Ef -18978.648036Ha -20.4656256Ha 1.49E-04 1.2m 10 Ef -18978.648020Ha -20.4656101Ha 6.56E-05 1.2m 11 Ef -18978.648020Ha -20.4656096Ha 3.32E-05 1.2m 12 Ef -18978.648019Ha -20.4656086Ha 1.86E-05 1.3m 13 Ef -18978.648018Ha -20.4656084Ha 1.18E-05 1.3m 14 Ef -18978.648017Ha -20.4656072Ha 6.77E-06 1.3m 15 Ef -18978.648016Ha -20.4656063Ha 3.63E-06 1.3m 16 Ef -18978.648016Ha -20.4656057Ha 2.28E-06 1.3m 17 Ef -18978.648016Ha -20.4656055Ha 1.51E-06 1.4m 18 Ef -18978.648015Ha -20.4656053Ha 9.92E-07 1.4m 19 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16083Ha -4.376eV Energy of Lowest Unoccupied Molecular Orbital: -0.11650Ha -3.170eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774079 18.337253 17.615854 0.000346 0.000190 -0.000113 df S 12.769610 18.140119 21.081147 -0.001052 -0.000152 -0.000471 df Au 17.075063 21.350888 8.752323 0.000145 -0.000492 -0.000404 df S 15.087370 23.466034 5.195758 0.000096 0.000961 0.000384 df Au 17.999423 24.474752 13.263068 -0.000230 0.000223 0.000048 df Au 22.418300 27.400117 14.380029 0.000232 -0.000379 -0.000140 df Au 12.882018 25.873951 12.189854 0.000088 -0.000465 -0.000026 df Au 14.516842 15.337926 13.104658 -0.000334 -0.000370 -0.000079 df Au 9.731331 17.687770 14.007834 0.000044 -0.000140 0.000256 df Au 15.878528 10.199729 12.096940 0.000171 0.000510 0.000190 df Au 23.255784 22.446520 13.353954 0.000582 0.000434 -0.000038 df Au 25.591628 19.990033 17.289382 0.000213 0.000155 -0.000168 df Au 21.458786 25.344050 9.434445 -0.000073 0.000018 0.000438 df Au 27.975242 20.657365 12.443924 -0.000539 0.000014 0.000043 df Au 13.639289 20.896048 13.139849 -0.000148 0.000281 -0.000099 df S 6.790943 14.587632 15.515712 0.000502 -0.000067 -0.000477 df S 31.728815 18.658449 10.877886 -0.000072 -0.000510 0.000642 df Au 24.183396 16.887386 13.310511 0.000326 -0.000286 0.000146 df Au 19.876587 21.743824 17.739426 0.000324 -0.000196 0.000260 df S 21.138833 24.330111 21.315294 -0.000171 0.001027 -0.000410 df Au 22.037659 19.393400 8.840629 -0.000353 0.000420 -0.000156 df S 24.936828 20.203525 5.378919 0.001114 -0.000204 0.000396 df Au 24.467651 11.573106 14.263952 -0.000278 0.000140 0.000011 df S 20.197215 28.211398 6.074051 -0.000738 -0.000119 -0.000691 df S 21.184588 31.445650 16.006911 -0.000660 -0.000323 -0.000371 df Au 19.779559 13.347774 13.195407 0.000060 -0.000331 -0.000071 df S 28.554575 10.545010 15.932679 0.000243 0.000715 -0.000156 df Au 23.251896 13.591344 9.346796 0.000180 -0.000280 -0.000467 df S 26.457833 13.352970 6.070118 -0.000102 0.000884 -0.000041 df S 28.033890 18.061387 20.661718 -0.000579 -0.000438 0.000510 df Au 16.406005 12.431144 17.030698 0.000459 -0.000259 -0.000441 df S 13.458808 11.190891 20.326002 -0.000666 0.000759 0.000487 df S 12.300889 7.992232 10.403779 -0.000436 0.000583 0.000305 df S 12.799351 30.122338 10.618600 0.000762 -0.000018 0.000582 df Au 20.779992 16.495038 17.704910 -0.000351 0.000183 0.000448 df S 22.313011 14.001734 21.237563 0.000880 -0.000552 -0.000356 df Au 17.855815 16.080430 8.718365 0.000213 0.000317 0.000134 df S 17.176476 13.265974 5.157613 -0.000762 -0.000589 -0.000022 df Au 14.461356 24.144404 17.106589 -0.000408 -0.000087 0.000051 df Au 12.200731 17.890432 9.155893 -0.000014 0.000343 0.000291 df S 10.485578 15.341990 5.743724 0.000470 -0.000558 -0.000851 df S 14.780842 27.215729 20.506662 0.000566 -0.000041 0.000383 df Au 10.186436 12.864027 17.820692 0.000614 0.000154 -0.000125 df Au 11.362280 11.729014 8.180643 0.000417 -0.000028 0.000304 df Au 17.928051 29.297754 18.151300 0.000395 -0.000239 -0.000201 df Au 16.558031 29.158717 8.444311 -0.000011 -0.000218 0.000211 df Au 28.295468 14.366699 18.199622 -0.000436 -0.000040 -0.000411 df Au 29.048974 15.960015 8.569624 -0.000389 0.000056 -0.000145 df Au 19.491261 10.071806 7.178584 0.000160 -0.000221 0.000292 df S 21.969193 6.792938 8.878319 0.000125 0.001214 -0.000013 df Au 20.782017 7.113039 13.155851 -0.000089 0.000175 0.000173 df Au 21.098344 10.275803 19.171054 -0.000156 0.000432 -0.000309 df S 19.756751 6.411391 17.428633 -0.000769 0.000466 -0.000126 df Au 26.458848 23.810169 7.458221 -0.000431 -0.000353 0.000216 df S 27.980758 27.601728 9.218565 -0.000837 0.000190 -0.000098 df Au 28.160642 26.433759 13.508632 -0.000259 -0.000251 0.000455 df Au 25.046859 25.150581 19.395133 0.000106 -0.000160 -0.000296 df S 29.132549 25.929654 17.822287 -0.000462 -0.000714 -0.000436 df Au 11.123701 22.982658 7.123988 -0.000098 -0.000223 0.000089 df S 7.007368 22.385565 8.699433 0.000528 -0.000823 0.000491 df Au 7.744193 23.132053 13.022366 0.000067 -0.000262 -0.000248 df Au 10.178978 21.098181 19.039434 0.000610 -0.000003 0.000139 df S 7.516939 24.222076 17.330034 0.000907 -0.000038 -0.000147 df Au 18.899117 18.899841 13.227453 0.000085 0.000016 -0.000085 df C 7.059913 15.817184 6.058221 0.001075 -0.000187 0.000068 df C 13.430706 5.845138 7.917592 -0.000433 0.000833 0.000649 df C 4.824636 16.060455 17.972126 0.000729 -0.000400 -0.000528 df C 13.215734 7.752971 19.900836 -0.000015 0.001099 -0.000038 df C 4.279774 23.350411 18.237563 0.001100 0.000001 -0.000443 df C 5.147229 25.128443 7.664060 0.000734 -0.000838 0.000533 df C 15.106301 20.997963 2.748104 0.000047 0.000661 0.001147 df C 14.356243 19.991223 23.556760 -0.000407 -0.000545 -0.001193 df C 11.926809 29.146551 20.070525 0.000909 -0.000457 -0.000033 df C 23.375679 32.315150 18.559974 -0.000834 -0.000374 -0.000626 df C 22.311150 30.925895 6.541030 -0.000743 -0.000932 -0.000046 df C 10.423569 30.315735 8.093164 0.000892 -0.000013 0.000654 df C 22.830064 21.498302 2.937433 0.000520 -0.000346 0.001183 df C 31.317315 27.833072 8.283920 -0.001087 -0.000272 0.000402 df C 29.982448 29.132764 18.862651 -0.000534 -0.000976 -0.000549 df C 21.884006 21.943903 23.729260 -0.000212 0.000615 -0.001140 df C 31.146094 19.563900 20.326505 -0.000942 -0.000537 -0.000078 df C 28.153958 8.119330 18.385678 0.000092 0.000811 -0.000517 df C 27.757028 10.159527 6.479231 -0.000311 0.001035 -0.000013 df C 33.118129 20.694581 8.431528 -0.000457 -0.000766 0.000626 df C 19.396213 14.520781 2.794837 -0.000551 -0.000314 0.001123 df C 20.508650 3.821925 7.828153 0.000306 0.001089 0.000429 df C 22.061768 4.028522 18.464893 -0.000385 0.000719 -0.000298 df C 19.819437 14.463201 23.613546 0.000771 -0.000154 -0.001205 df H 6.103713 14.351433 4.939935 -0.000486 -0.000718 -0.000605 df H 6.615050 17.699107 5.303366 -0.000427 0.000924 -0.000084 df H 6.462340 15.717506 8.041148 -0.000382 0.000012 0.000949 df H 11.813808 5.317537 6.723776 -0.000827 -0.000280 -0.000842 df H 14.185696 4.150170 8.849605 0.000431 -0.000738 0.000211 df H 14.905295 6.740258 6.763033 0.000893 0.000200 -0.000547 df H 5.953434 17.298960 19.196687 0.000297 0.000652 0.000524 df H 3.945508 14.554381 19.100911 -0.000487 -0.000691 0.000762 df H 3.346074 17.161478 17.016109 -0.000648 0.000612 -0.000177 df H 14.940163 6.896447 20.677513 0.000784 -0.000550 0.000225 df H 13.042571 7.249449 17.896453 -0.000013 -0.000364 -0.001102 df H 11.552861 7.092171 20.955821 -0.000914 -0.000357 0.000646 df H 4.135097 23.488787 20.304821 -0.000290 -0.000017 0.000901 df H 3.803459 21.433016 17.624816 -0.000463 -0.000960 -0.000162 df H 2.992703 24.718968 17.352423 -0.000728 0.000597 -0.000387 df H 3.247078 24.938160 8.482054 -0.001093 -0.000026 0.000402 df H 5.027587 25.067133 5.591529 -0.000184 -0.000008 -0.001017 df H 6.004652 26.910986 8.272855 0.000332 0.001041 0.000190 df H 14.481972 19.173279 3.508556 -0.000018 -0.000992 0.000430 df H 17.053457 20.848576 2.047447 0.000851 -0.000281 -0.000208 df H 13.851916 21.596948 1.206144 -0.000514 0.000168 -0.000660 df H 15.110576 21.771821 22.807635 0.000607 0.000632 -0.000423 df H 15.903845 18.821788 24.295725 0.000897 -0.000286 0.000386 df H 12.986701 20.377439 25.069116 -0.000519 0.000250 0.000666 df H 12.156647 30.888838 21.177643 0.000226 0.000786 0.000590 df H 10.311861 28.052615 20.780777 -0.000875 -0.000389 0.000209 df H 11.621179 29.602898 18.070609 -0.000263 0.000198 -0.001085 df H 22.469139 33.767472 19.736981 -0.000313 0.000908 0.000818 df H 25.082607 33.102184 17.676762 0.000838 0.000107 -0.000163 df H 23.871508 30.666698 19.720269 0.000366 -0.000713 0.000534 df H 22.462260 31.429303 8.546827 0.000161 0.000180 0.000982 df H 21.558382 32.525320 5.450142 -0.000389 0.000790 -0.000581 df H 24.184635 30.392437 5.824492 0.000948 -0.000060 -0.000197 df H 8.561777 30.494903 8.996568 -0.000833 -0.000056 0.000068 df H 10.468997 28.630070 6.882629 -0.000202 -0.000691 -0.000590 df H 10.811518 32.012961 6.959224 0.000163 0.000857 -0.000608 df H 21.752514 19.905332 2.157636 -0.000652 -0.000559 -0.000174 df H 23.995728 22.356302 1.448735 0.000326 0.000344 -0.000668 df H 21.536724 22.911863 3.728869 -0.000762 0.000505 0.000457 df H 31.393310 28.046738 6.219191 0.000218 0.000100 -0.000952 df H 32.389565 26.160042 8.859839 0.000727 -0.000779 0.000200 df H 32.109041 29.525813 9.190503 0.000499 0.000850 0.000428 df H 28.582353 30.528868 18.253847 -0.000502 0.000744 -0.000113 df H 31.836352 29.585965 18.043147 0.000856 0.000360 -0.000290 df H 30.113406 29.117394 20.934941 0.000125 0.000179 0.000857 df H 20.076320 21.181113 24.405859 -0.000666 -0.000562 0.000270 df H 22.880634 22.878264 25.292684 0.000345 0.000182 0.000622 df H 23.051143 20.415179 22.954352 0.000336 -0.000880 -0.000408 df H 30.999138 21.492421 21.078599 0.000105 0.000907 0.000252 df H 31.735226 19.641810 18.339923 0.000316 0.000149 -0.001004 df H 32.510136 18.461070 21.439359 0.000577 -0.000608 0.000591 df H 27.978371 6.285308 17.426381 -0.000305 -0.000784 -0.000205 df H 26.466822 8.482981 19.538782 -0.000807 -0.000028 0.000429 df H 29.848578 8.115569 19.587863 0.000937 -0.000101 0.000796 df H 28.061130 9.716563 8.482281 0.000151 -0.000252 0.001027 df H 29.552538 10.057288 5.439551 0.000931 -0.000092 -0.000677 df H 26.391018 8.816984 5.679943 -0.000572 -0.000748 -0.000129 df H 34.196865 22.186933 9.391790 0.000322 0.000851 0.000164 df H 31.653417 21.540702 7.228198 -0.000527 0.000484 -0.000616 df H 34.405212 19.542145 7.277423 0.000667 -0.000524 -0.000688 df H 21.258375 14.894795 3.627283 0.000896 0.000524 0.000462 df H 18.574601 16.281671 2.065376 -0.000035 0.000872 -0.000268 df H 19.569899 13.137897 1.255455 0.000094 -0.000461 -0.000611 df H 18.513385 3.724760 8.366125 -0.000924 -0.000235 0.000172 df H 21.556968 2.264151 8.715025 0.000428 -0.000807 0.000321 df H 20.694495 3.708151 5.762884 -0.000053 -0.000246 -0.000929 df H 23.991180 4.551704 17.930866 0.000932 0.000222 -0.000214 df H 21.542416 2.226689 17.571629 -0.000170 -0.000935 -0.000475 df H 21.918482 3.856512 20.529833 0.000009 -0.000193 0.000999 df H 20.040669 16.383962 24.367054 -0.000226 0.000933 0.000303 df H 20.099740 13.079462 25.136441 0.000050 -0.000573 0.000686 df H 17.931283 14.237362 22.786797 -0.000961 0.000240 -0.000462 df binding energy -20.8728970Ha -567.98067eV -13098.202kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.2019303Ha Electrostatic = -0.9499926Ha Exchange-correlation = 7.3803954Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4072917Ha ===================== Total DFT-D energy = -18979.0553070Ha Total Energy Binding E Time Iter Ef -18979.055307Ha -20.8728970Ha 1.5m 20 Df binding energy extrapolated to T=0K -20.8728970 Ha -567.98067 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347283 9.703657 9.321908 2 S 6.757386 9.599338 11.155663 3 Au 9.035734 11.298403 4.631530 4 S 7.983892 12.417690 2.749477 5 Au 9.524885 12.951481 7.018514 6 Au 11.863253 14.499517 7.609583 7 Au 6.816870 13.691905 6.450593 8 Au 7.681982 8.116481 6.934686 9 Au 5.149598 9.359965 7.412626 10 Au 8.402555 5.397464 6.401425 11 Au 12.306431 11.878187 7.066608 12 Au 13.542506 10.578270 9.149147 13 Au 11.355501 13.411494 4.992493 14 Au 14.803861 10.931407 6.585041 15 Au 7.217601 11.057712 6.953309 16 S 3.593612 7.719442 8.210561 17 S 16.790166 9.873626 5.756330 18 Au 12.797302 8.936420 7.043619 19 Au 10.518237 11.506336 9.387300 20 S 11.186189 12.874940 11.279568 21 Au 11.661827 10.262545 4.678260 22 S 13.196001 10.691245 2.846401 23 Au 12.947723 6.124224 7.548158 24 S 10.687906 14.928829 3.214249 25 S 11.210401 16.640321 8.470493 26 Au 10.466892 7.063338 6.982709 27 S 15.110430 5.580179 8.431211 28 Au 12.304374 7.192229 4.946112 29 S 14.000882 7.066087 3.212168 30 S 14.834896 9.557674 10.933710 31 Au 8.681684 6.578278 9.012257 32 S 7.122095 5.921964 10.756057 33 S 6.509350 4.229307 5.505443 34 S 6.773125 15.940055 5.619121 35 Au 10.996298 8.728798 9.369035 36 S 11.807537 7.409399 11.238434 37 Au 9.448890 8.509397 4.613560 38 S 9.089399 7.020051 2.729291 39 Au 7.652620 12.776668 9.052417 40 Au 6.456349 9.467209 4.845090 41 S 5.548729 8.118632 3.039448 42 S 7.821685 14.401944 10.851658 43 Au 5.390430 6.807350 9.430304 44 Au 6.012659 6.206727 4.329010 45 Au 9.487116 15.503704 9.605255 46 Au 8.762132 15.430129 4.468537 47 Au 14.973317 7.602530 9.630825 48 Au 15.372055 8.445676 4.534850 49 Au 10.314331 5.329770 3.798743 50 S 11.625596 3.594668 4.698204 51 Au 10.997370 3.764058 6.961777 52 Au 11.164763 5.437721 10.144885 53 S 10.454823 3.392762 9.222836 54 Au 14.001419 12.599799 3.946720 55 S 14.806779 14.606206 4.878255 56 Au 14.901970 13.988143 7.148460 57 Au 13.254227 13.309114 10.263463 58 S 15.416281 13.721382 9.431148 59 Au 5.886409 12.161899 3.769852 60 S 3.708140 11.845931 4.603542 61 Au 4.098050 12.240955 6.891139 62 Au 5.386483 11.164677 10.075235 63 S 3.977793 12.817771 9.170659 64 Au 10.000982 10.001365 6.999667 65 C 3.735945 8.370093 3.205873 66 C 7.107224 3.093114 4.189809 67 C 2.553087 8.498827 9.510440 68 C 6.993465 4.102696 10.531069 69 C 2.264759 12.356506 9.650903 70 C 2.723796 13.297399 4.055646 71 C 7.993910 11.111644 1.454234 72 C 7.596997 10.578899 12.465700 73 C 6.311396 15.423691 10.620865 74 C 12.369877 17.100441 9.821515 75 C 11.806552 16.365279 3.461364 76 C 5.515915 16.042396 4.282718 77 C 12.081150 11.376411 1.554423 78 C 16.572409 14.728627 4.383662 79 C 15.866028 15.416395 9.981685 80 C 11.580517 11.612213 12.556984 81 C 16.481803 10.352770 10.756323 82 C 14.898433 4.296564 9.729282 83 C 14.688386 5.376190 3.428662 84 C 17.525359 10.951101 4.461773 85 C 10.264034 7.684067 1.478964 86 C 10.852710 2.022476 4.142480 87 C 11.674585 2.131802 9.771200 88 C 10.487994 7.653596 12.495750 89 H 3.229946 7.594451 2.614101 90 H 3.500534 9.365964 2.806420 91 H 3.419723 8.317346 4.255192 92 H 6.251598 2.813919 3.558069 93 H 7.506747 2.196175 4.683009 94 H 7.887542 3.566791 3.578843 95 H 3.150422 9.154215 10.158449 96 H 2.087873 7.701847 10.107767 97 H 1.770666 9.081463 9.004537 98 H 7.905994 3.649443 10.942068 99 H 6.901831 3.836243 9.470395 100 H 6.113511 3.753015 11.089343 101 H 2.188199 12.429731 10.744848 102 H 2.012704 11.341864 9.326651 103 H 1.583670 13.080715 9.182507 104 H 1.718280 13.196706 4.488510 105 H 2.660484 13.264955 2.958910 106 H 3.177525 14.240681 4.377806 107 H 7.663529 10.146062 1.856648 108 H 9.024301 11.032591 1.083462 109 H 7.330118 11.428613 0.638264 110 H 7.996172 11.521151 12.069281 111 H 8.415953 9.960061 12.856744 112 H 6.872266 10.783276 13.266005 113 H 6.433021 16.345669 11.206726 114 H 5.456802 14.844805 10.996714 115 H 6.149663 15.665179 9.562555 116 H 11.890156 17.868976 10.444360 117 H 13.273144 17.516921 9.354140 118 H 12.632258 16.228117 10.435517 119 H 11.886516 16.631671 4.522786 120 H 11.408204 17.211658 2.884091 121 H 12.797958 16.082985 3.082188 122 H 4.530697 16.137208 4.760779 123 H 5.539955 15.150381 3.642130 124 H 5.721209 16.940530 3.682663 125 H 11.510935 10.533448 1.141772 126 H 12.697992 11.830446 0.766638 127 H 11.396744 12.124436 1.973233 128 H 16.612624 14.841694 3.291054 129 H 17.139820 13.843298 4.688425 130 H 16.991373 15.624388 4.863405 131 H 15.125130 16.155181 9.659520 132 H 16.847072 15.656219 9.548022 133 H 15.935328 15.408261 11.078294 134 H 10.623931 11.208563 12.915024 135 H 12.107910 12.106656 13.384312 136 H 12.198140 10.803247 12.146920 137 H 16.404037 11.373300 11.154314 138 H 16.793558 10.393998 9.705069 139 H 17.203623 9.769178 11.345220 140 H 14.805516 3.326042 9.221644 141 H 14.005639 4.489000 10.339478 142 H 15.795187 4.294574 10.365451 143 H 14.849310 5.141784 4.488630 144 H 15.638530 5.322088 2.878486 145 H 13.965525 4.665747 3.005696 146 H 18.096202 11.740820 4.969921 147 H 16.750267 11.398848 3.824998 148 H 18.206454 10.341258 3.851046 149 H 11.249448 7.881986 1.919475 150 H 9.829256 8.615889 1.092950 151 H 10.355945 6.952276 0.664358 152 H 9.796862 1.971058 4.427162 153 H 11.407456 1.198137 4.611793 154 H 10.951055 1.962269 3.049587 155 H 12.695586 2.408658 9.488606 156 H 11.399755 1.178313 9.298506 157 H 11.598761 2.040778 10.863920 158 H 10.605066 8.670019 12.894490 159 H 10.636324 6.921353 13.301632 160 H 9.488826 7.534087 12.058254 ---------------------------------------------------------------------- Energy is -20.872896997 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18979.0553070 -0.0002972 0.001214 0.002970 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648173Ha -20.4657628Ha 1.55E-02 1.6m 1 Ef -18978.640461Ha -20.4580513Ha 1.21E-02 1.6m 2 Ef -18978.648899Ha -20.4664889Ha 2.42E-03 1.6m 3 Ef -18978.648259Ha -20.4658487Ha 1.08E-03 1.6m 4 Ef -18978.648175Ha -20.4657650Ha 7.22E-04 1.6m 5 Ef -18978.648146Ha -20.4657362Ha 4.76E-04 1.7m 6 Ef -18978.648154Ha -20.4657439Ha 9.08E-05 1.7m 7 Ef -18978.648174Ha -20.4657639Ha 3.90E-05 1.7m 8 Ef -18978.648177Ha -20.4657674Ha 1.69E-05 1.7m 9 Ef -18978.648179Ha -20.4657685Ha 1.04E-05 1.7m 10 Ef -18978.648180Ha -20.4657699Ha 4.89E-06 1.8m 11 Ef -18978.648181Ha -20.4657709Ha 1.93E-06 1.8m 12 Ef -18978.648181Ha -20.4657713Ha 9.64E-07 1.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16073Ha -4.374eV Energy of Lowest Unoccupied Molecular Orbital: -0.11644Ha -3.168eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.773261 18.336802 17.616118 0.000227 0.000154 -0.000099 df S 12.772087 18.140454 21.082239 -0.000733 -0.000287 -0.000423 df Au 17.074722 21.352049 8.753273 0.000099 -0.000383 -0.000363 df S 15.087144 23.463789 5.194875 0.000047 0.000830 0.000399 df Au 17.999962 24.474228 13.262960 -0.000206 0.000187 0.000057 df Au 22.418000 27.400796 14.380405 0.000212 -0.000274 -0.000110 df Au 12.882262 25.874576 12.189607 0.000076 -0.000365 -0.000041 df Au 14.517624 15.338796 13.104840 -0.000333 -0.000308 -0.000069 df Au 9.731306 17.687519 14.007276 0.000088 -0.000101 0.000208 df Au 15.877809 10.198958 12.096323 0.000045 0.000374 0.000115 df Au 23.254415 22.445500 13.354047 0.000468 0.000336 -0.000035 df Au 25.591655 19.989417 17.290017 0.000229 0.000083 -0.000055 df Au 21.458685 25.344242 9.433371 -0.000143 0.000090 0.000254 df Au 27.975939 20.657605 12.443580 -0.000408 -0.000028 0.000002 df Au 13.639636 20.895381 13.140083 -0.000124 0.000167 -0.000088 df S 6.789776 14.587780 15.516821 0.000464 -0.000101 -0.000416 df S 31.728973 18.659637 10.876389 -0.000120 -0.000486 0.000556 df Au 24.182630 16.888056 13.310166 0.000260 -0.000287 0.000123 df Au 19.875827 21.744284 17.738815 0.000300 -0.000142 0.000198 df S 21.139231 24.327700 21.316250 -0.000139 0.000876 -0.000377 df Au 22.038494 19.392418 8.840998 -0.000222 0.000376 -0.000127 df S 24.934212 20.203998 5.378001 0.000876 -0.000286 0.000342 df Au 24.467789 11.573388 14.264436 -0.000246 0.000143 0.000001 df S 20.198937 28.211659 6.075680 -0.000659 -0.000276 -0.000555 df S 21.186131 31.446403 16.007775 -0.000520 -0.000250 -0.000404 df Au 19.779426 13.348556 13.195567 0.000167 -0.000222 -0.000101 df S 28.554006 10.543335 15.933024 0.000215 0.000547 -0.000244 df Au 23.252057 13.591292 9.347452 0.000142 -0.000234 -0.000404 df S 26.458063 13.350910 6.070204 -0.000157 0.000716 -0.000143 df S 28.035231 18.062403 20.660516 -0.000593 -0.000387 0.000376 df Au 16.405201 12.431381 17.031858 0.000336 -0.000245 -0.000229 df S 13.460387 11.189121 20.324854 -0.000375 0.000683 0.000407 df S 12.301914 7.990872 10.403073 -0.000326 0.000490 0.000395 df S 12.797566 30.122382 10.617253 0.000596 -0.000021 0.000540 df Au 20.780818 16.494605 17.703856 -0.000269 0.000138 0.000397 df S 22.310958 14.003032 21.238381 0.000818 -0.000379 -0.000348 df Au 17.855314 16.079682 8.718044 0.000163 0.000169 0.000061 df S 17.178259 13.267357 5.157685 -0.000665 -0.000524 0.000172 df Au 14.461919 24.145028 17.106747 -0.000348 -0.000028 0.000145 df Au 12.200663 17.890253 9.155177 -0.000029 0.000256 0.000149 df S 10.484500 15.343305 5.745726 0.000545 -0.000443 -0.000648 df S 14.779531 27.215807 20.505766 0.000578 -0.000136 0.000288 df Au 10.184990 12.863667 17.820973 0.000452 0.000225 -0.000219 df Au 11.361303 11.729090 8.179920 0.000367 0.000115 0.000207 df Au 17.927117 29.298306 18.151782 0.000264 -0.000309 -0.000132 df Au 16.558060 29.159229 8.443823 0.000041 -0.000228 0.000189 df Au 28.296490 14.366801 18.200589 -0.000441 0.000105 -0.000300 df Au 29.049892 15.959894 8.569973 -0.000276 0.000153 -0.000009 df Au 19.490875 10.072343 7.177886 -0.000043 0.000017 0.000170 df S 21.968912 6.790089 8.878356 0.000193 0.000858 0.000111 df Au 20.782229 7.112634 13.155434 -0.000083 0.000219 0.000111 df Au 21.098706 10.274781 19.171769 -0.000168 0.000302 -0.000371 df S 19.758555 6.410300 17.428920 -0.000635 0.000361 -0.000079 df Au 26.459864 23.811010 7.457726 -0.000328 -0.000196 0.000306 df S 27.982702 27.601278 9.218815 -0.000798 0.000108 0.000048 df Au 28.161243 26.434349 13.507555 -0.000322 -0.000201 0.000156 df Au 25.046602 25.150954 19.395832 -0.000012 -0.000141 -0.000273 df S 29.133634 25.931316 17.823316 -0.000281 -0.000639 -0.000298 df Au 11.123939 22.983186 7.123782 0.000017 -0.000188 0.000095 df S 7.006131 22.387487 8.698280 0.000360 -0.000728 0.000341 df Au 7.744040 23.132667 13.022958 0.000120 -0.000240 -0.000090 df Au 10.177537 21.098191 19.039102 0.000427 0.000113 0.000025 df S 7.514822 24.222161 17.330373 0.000790 -0.000032 -0.000183 df Au 18.898920 18.899804 13.227655 0.000109 0.000030 -0.000048 df C 7.057258 15.817628 6.058024 -0.000330 -0.000056 -0.000089 df C 13.431752 5.843100 7.915966 -0.000047 -0.000113 -0.000315 df C 4.822788 16.061398 17.973416 -0.000349 -0.000053 0.000217 df C 13.215734 7.750251 19.900936 -0.000225 -0.000326 0.000015 df C 4.277061 23.350448 18.238656 -0.000235 0.000049 0.000040 df C 5.145414 25.130498 7.662752 -0.000207 0.000148 -0.000045 df C 15.106171 20.996379 2.745280 -0.000012 -0.000040 -0.000081 df C 14.357190 19.992521 23.559719 -0.000059 -0.000031 0.000175 df C 11.924542 29.147653 20.070597 -0.000324 0.000141 -0.000107 df C 23.377688 32.316111 18.561546 -0.000043 0.000236 0.000317 df C 22.312945 30.928217 6.541135 0.000028 0.000298 -0.000049 df C 10.421391 30.315760 8.091558 -0.000013 0.000039 -0.000186 df C 22.828845 21.499157 2.934511 0.000075 0.000045 -0.000075 df C 31.319988 27.833755 8.282939 0.000256 0.000065 -0.000059 df C 29.983800 29.135126 18.864026 0.000179 0.000052 0.000085 df C 21.884516 21.942403 23.732049 -0.000032 -0.000070 -0.000027 df C 31.148412 19.565210 20.326707 0.000225 0.000055 0.000010 df C 28.153802 8.117335 18.386972 0.000277 -0.000145 0.000348 df C 27.757823 10.156997 6.479259 0.000237 -0.000166 0.000020 df C 33.119253 20.696477 8.429993 0.000135 0.000112 -0.000195 df C 19.397565 14.521539 2.792078 0.000154 0.000053 -0.000054 df C 20.507924 3.819262 7.827079 0.000007 -0.000100 -0.000088 df C 22.062681 4.026701 18.465622 0.000044 -0.000349 0.000105 df C 19.817575 14.463547 23.616517 -0.000047 -0.000028 0.000119 df H 6.104910 14.353200 4.941412 0.000096 0.000109 0.000037 df H 6.616080 17.696861 5.303594 -0.000079 -0.000080 0.000275 df H 6.463266 15.717480 8.038857 0.000036 0.000008 0.000035 df H 11.815825 5.318229 6.725803 0.000036 0.000083 -0.000124 df H 14.184653 4.151978 8.849069 -0.000030 0.000184 -0.000177 df H 14.903140 6.739763 6.764359 0.000087 -0.000145 0.000086 df H 5.952726 17.297401 19.195431 -0.000013 0.000139 0.000029 df H 3.946705 14.556075 19.099056 0.000079 0.000096 0.000082 df H 3.347675 17.159980 17.016565 0.000179 -0.000024 0.000229 df H 14.938254 6.897780 20.676944 -0.000130 0.000063 -0.000170 df H 13.042610 7.250328 17.899106 0.000054 0.000011 -0.000055 df H 11.555102 7.093045 20.954237 0.000082 0.000085 -0.000001 df H 4.135792 23.488811 20.302607 -0.000087 -0.000077 -0.000231 df H 3.804563 21.435305 17.625207 -0.000141 -0.000133 0.000053 df H 2.994492 24.717484 17.353378 0.000144 -0.000185 0.000061 df H 3.249742 24.938227 8.481078 0.000095 0.000002 -0.000008 df H 5.028031 25.067151 5.594027 -0.000034 -0.000076 0.000246 df H 6.003844 26.908467 8.272394 -0.000032 -0.000012 -0.000068 df H 14.482033 19.175667 3.507535 0.000225 -0.000071 0.000208 df H 17.051390 20.849253 2.047970 -0.000061 -0.000122 0.000212 df H 13.853198 21.596528 1.207793 0.000214 -0.000138 0.000317 df H 15.109136 21.770294 22.808632 0.000243 -0.000116 -0.000220 df H 15.901672 18.822496 24.294777 0.000023 0.000213 -0.000123 df H 12.988009 20.376817 25.067445 0.000302 -0.000009 -0.000332 df H 12.156113 30.886930 21.176228 0.000166 -0.000061 0.000039 df H 10.314008 28.053580 20.780253 0.000129 0.000168 -0.000167 df H 11.621814 29.602410 18.073245 -0.000004 -0.000050 -0.000050 df H 22.469919 33.765250 19.734998 0.000135 0.000008 0.000065 df H 25.080565 33.101894 17.677183 -0.000093 -0.000291 0.000173 df H 23.870628 30.668408 19.718988 0.000044 -0.000021 -0.000017 df H 22.461870 31.428856 8.544456 -0.000006 -0.000151 -0.000025 df H 21.559333 32.523376 5.451575 0.000008 -0.000173 0.000051 df H 24.182340 30.392594 5.824988 -0.000045 0.000101 0.000132 df H 8.563809 30.495030 8.996387 0.000140 -0.000111 -0.000248 df H 10.469477 28.631765 6.884074 -0.000098 0.000113 0.000040 df H 10.811128 32.010897 6.960702 0.000058 0.000068 -0.000012 df H 21.754087 19.906706 2.158085 -0.000072 0.000136 0.000303 df H 23.994889 22.355447 1.450408 -0.000318 -0.000172 0.000279 df H 21.538541 22.910653 3.727795 -0.000151 -0.000085 0.000257 df H 31.392787 28.046498 6.221529 0.000069 -0.000039 0.000177 df H 32.387811 26.161934 8.859360 0.000070 0.000032 -0.000027 df H 32.107823 29.523738 9.189467 -0.000053 -0.000126 -0.000048 df H 28.583545 30.527092 18.254123 -0.000034 0.000136 0.000035 df H 31.834241 29.585088 18.043872 -0.000198 0.000001 0.000081 df H 30.113100 29.116965 20.932825 0.000006 0.000066 -0.000295 df H 20.077950 21.182460 24.405190 0.000150 -0.000107 -0.000159 df H 22.879776 22.877791 25.291148 -0.000167 -0.000232 -0.000255 df H 23.050319 20.417287 22.955325 -0.000165 -0.000134 -0.000193 df H 30.998889 21.490202 21.077979 0.000088 -0.000139 -0.000117 df H 31.734456 19.641452 18.342348 -0.000069 0.000032 -0.000059 df H 32.508716 18.462540 21.437921 -0.000182 -0.000060 -0.000013 df H 27.979095 6.287223 17.426883 -0.000174 0.000172 0.000160 df H 26.468753 8.483043 19.537737 -0.000112 -0.000067 -0.000071 df H 29.846280 8.115808 19.585916 -0.000049 -0.000042 0.000070 df H 28.060762 9.717183 8.479786 -0.000006 0.000072 -0.000009 df H 29.550266 10.057522 5.441186 -0.000091 0.000050 -0.000075 df H 26.392410 8.818804 5.680270 0.000063 0.000045 0.000250 df H 34.196057 22.184865 9.391370 -0.000242 -0.000007 -0.000233 df H 31.654709 21.539530 7.229700 0.000111 -0.000031 0.000032 df H 34.403600 19.543415 7.279084 0.000017 -0.000044 -0.000074 df H 21.256212 14.893557 3.626179 -0.000006 0.000271 0.000197 df H 18.574712 16.279564 2.066038 0.000264 -0.000005 0.000164 df H 19.569669 13.139061 1.256972 -0.000014 0.000271 0.000285 df H 18.515617 3.725324 8.365699 -0.000004 -0.000078 -0.000016 df H 21.555923 2.266128 8.714226 -0.000067 0.000146 -0.000077 df H 20.694614 3.708747 5.765154 -0.000114 -0.000059 0.000175 df H 23.988955 4.551180 17.931368 0.000093 0.000100 -0.000037 df H 21.542845 2.228991 17.572780 0.000086 0.000163 0.000001 df H 21.918467 3.856975 20.527389 0.000042 -0.000037 -0.000070 df H 20.041198 16.381682 24.366298 -0.000207 -0.000118 -0.000210 df H 20.099607 13.080885 25.134725 -0.000080 0.000256 -0.000315 df H 17.933597 14.236798 22.787892 0.000007 0.000286 -0.000199 df binding energy -20.8730423Ha -567.98462eV -13098.293kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1199447Ha Electrostatic = -1.0438821Ha Exchange-correlation = 7.3921333Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4072710Ha ===================== Total DFT-D energy = -18979.0554523Ha Total Energy Binding E Time Iter Ef -18979.055452Ha -20.8730423Ha 1.9m 14 Df binding energy extrapolated to T=0K -20.8730423 Ha -567.98462 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346850 9.703418 9.322048 2 S 6.758697 9.599515 11.156241 3 Au 9.035554 11.299018 4.632033 4 S 7.983773 12.416502 2.749009 5 Au 9.525170 12.951204 7.018456 6 Au 11.863095 14.499877 7.609782 7 Au 6.816999 13.692236 6.450462 8 Au 7.682396 8.116941 6.934783 9 Au 5.149585 9.359832 7.412331 10 Au 8.402175 5.397056 6.401099 11 Au 12.305707 11.877647 7.066657 12 Au 13.542521 10.577944 9.149483 13 Au 11.355447 13.411595 4.991925 14 Au 14.804229 10.931534 6.584859 15 Au 7.217785 11.057360 6.953433 16 S 3.592995 7.719521 8.211148 17 S 16.790250 9.874255 5.755537 18 Au 12.796897 8.936774 7.043437 19 Au 10.517835 11.506580 9.386977 20 S 11.186399 12.873664 11.280073 21 Au 11.662269 10.262026 4.678455 22 S 13.194617 10.691495 2.845916 23 Au 12.947796 6.124373 7.548415 24 S 10.688817 14.928967 3.215112 25 S 11.211218 16.640720 8.470950 26 Au 10.466821 7.063752 6.982793 27 S 15.110129 5.579293 8.431393 28 Au 12.304459 7.192202 4.946459 29 S 14.001004 7.064997 3.212214 30 S 14.835605 9.558212 10.933074 31 Au 8.681258 6.578403 9.012871 32 S 7.122930 5.921028 10.755450 33 S 6.509893 4.228588 5.505069 34 S 6.772180 15.940078 5.618409 35 Au 10.996735 8.728569 9.368477 36 S 11.806450 7.410085 11.238867 37 Au 9.448625 8.509001 4.613390 38 S 9.090343 7.020783 2.729330 39 Au 7.652918 12.776999 9.052500 40 Au 6.456313 9.467114 4.844711 41 S 5.548158 8.119328 3.040507 42 S 7.820991 14.401985 10.851184 43 Au 5.389664 6.807159 9.430453 44 Au 6.012143 6.206767 4.328627 45 Au 9.486622 15.503996 9.605510 46 Au 8.762148 15.430399 4.468279 47 Au 14.973857 7.602584 9.631337 48 Au 15.372541 8.445612 4.535034 49 Au 10.314127 5.330054 3.798374 50 S 11.625448 3.593160 4.698224 51 Au 10.997482 3.763844 6.961556 52 Au 11.164955 5.437180 10.145263 53 S 10.455777 3.392185 9.222987 54 Au 14.001957 12.600244 3.946458 55 S 14.807808 14.605967 4.878387 56 Au 14.902288 13.988455 7.147890 57 Au 13.254091 13.309312 10.263833 58 S 15.416855 13.722262 9.431692 59 Au 5.886535 12.162178 3.769743 60 S 3.707485 11.846948 4.602932 61 Au 4.097969 12.241280 6.891452 62 Au 5.385721 11.164682 10.075059 63 S 3.976672 12.817816 9.170839 64 Au 10.000878 10.001346 6.999774 65 C 3.734540 8.370328 3.205768 66 C 7.107777 3.092035 4.188949 67 C 2.552109 8.499326 9.511122 68 C 6.993465 4.101256 10.531122 69 C 2.263323 12.356525 9.651481 70 C 2.722836 13.298487 4.054954 71 C 7.993841 11.110805 1.452739 72 C 7.597498 10.579586 12.467266 73 C 6.310196 15.424274 10.620902 74 C 12.370940 17.100950 9.822347 75 C 11.807502 16.366507 3.461419 76 C 5.514762 16.042409 4.281868 77 C 12.080505 11.376864 1.552877 78 C 16.573824 14.728989 4.383143 79 C 15.866744 15.417645 9.982412 80 C 11.580787 11.611420 12.558459 81 C 16.483030 10.353463 10.756430 82 C 14.898351 4.295509 9.729967 83 C 14.688807 5.374851 3.428676 84 C 17.525954 10.952104 4.460960 85 C 10.264749 7.684468 1.477504 86 C 10.852326 2.021066 4.141912 87 C 11.675068 2.130838 9.771586 88 C 10.487009 7.653779 12.497322 89 H 3.230579 7.595386 2.614883 90 H 3.501079 9.364776 2.806541 91 H 3.420213 8.317332 4.253980 92 H 6.252665 2.814285 3.559142 93 H 7.506195 2.197132 4.682725 94 H 7.886402 3.566529 3.579545 95 H 3.150047 9.153391 10.157785 96 H 2.088506 7.702743 10.106785 97 H 1.771514 9.080670 9.004778 98 H 7.904983 3.650148 10.941767 99 H 6.901852 3.836708 9.471799 100 H 6.114697 3.753478 11.088505 101 H 2.188567 12.429744 10.743677 102 H 2.013288 11.343075 9.326858 103 H 1.584617 13.079929 9.183012 104 H 1.719689 13.196741 4.487993 105 H 2.660719 13.264965 2.960232 106 H 3.177098 14.239348 4.377562 107 H 7.663562 10.147326 1.856108 108 H 9.023207 11.032950 1.083739 109 H 7.330797 11.428390 0.639137 110 H 7.995410 11.520344 12.069808 111 H 8.414803 9.960436 12.856242 112 H 6.872959 10.782947 13.265121 113 H 6.432738 16.344660 11.205977 114 H 5.457938 14.845315 10.996437 115 H 6.149999 15.664921 9.563949 116 H 11.890569 17.867801 10.443311 117 H 13.272063 17.516768 9.354363 118 H 12.631793 16.229023 10.434839 119 H 11.886310 16.631434 4.521531 120 H 11.408708 17.210630 2.884849 121 H 12.796743 16.083068 3.082451 122 H 4.531773 16.137275 4.760683 123 H 5.540209 15.151278 3.642895 124 H 5.721002 16.939437 3.683445 125 H 11.511767 10.534175 1.142010 126 H 12.697548 11.829993 0.767523 127 H 11.397705 12.123796 1.972664 128 H 16.612347 14.841567 3.292291 129 H 17.138891 13.844299 4.688171 130 H 16.990728 15.623289 4.862856 131 H 15.125760 16.154241 9.659666 132 H 16.845955 15.655754 9.548406 133 H 15.935166 15.408034 11.077174 134 H 10.624793 11.209275 12.914671 135 H 12.107456 12.106405 13.383499 136 H 12.197704 10.804363 12.147435 137 H 16.403906 11.372125 11.153986 138 H 16.793151 10.393809 9.706353 139 H 17.202872 9.769955 11.344459 140 H 14.805899 3.327055 9.221909 141 H 14.006661 4.489033 10.338925 142 H 15.793971 4.294701 10.364421 143 H 14.849116 5.142112 4.487309 144 H 15.637327 5.322211 2.879352 145 H 13.966262 4.666710 3.005869 146 H 18.095774 11.739725 4.969699 147 H 16.750951 11.398229 3.825793 148 H 18.205601 10.341930 3.851925 149 H 11.248303 7.881331 1.918891 150 H 9.829314 8.614774 1.093300 151 H 10.355823 6.952892 0.665161 152 H 9.798042 1.971357 4.426937 153 H 11.406903 1.199183 4.611370 154 H 10.951118 1.962585 3.050788 155 H 12.694408 2.408381 9.488871 156 H 11.399983 1.179531 9.299115 157 H 11.598753 2.041023 10.862626 158 H 10.605345 8.668813 12.894089 159 H 10.636254 6.922106 13.300724 160 H 9.490051 7.533789 12.058833 ---------------------------------------------------------------------- Energy is -20.873042265 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18979.0554523 -0.0001453 0.000876 0.001315 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648237Ha -20.4658265Ha 1.55E-02 2.0m 1 Ef -18978.640446Ha -20.4580362Ha 1.21E-02 2.0m 2 Ef -18978.648939Ha -20.4665292Ha 2.43E-03 2.0m 3 Ef -18978.648305Ha -20.4658945Ha 1.14E-03 2.0m 4 Ef -18978.648223Ha -20.4658132Ha 8.06E-04 2.0m 5 Ef -18978.648186Ha -20.4657763Ha 5.44E-04 2.1m 6 Ef -18978.648184Ha -20.4657738Ha 9.05E-05 2.1m 7 Ef -18978.648204Ha -20.4657935Ha 3.90E-05 2.1m 8 Ef -18978.648208Ha -20.4657977Ha 1.71E-05 2.1m 9 Ef -18978.648209Ha -20.4657989Ha 1.04E-05 2.2m 10 Ef -18978.648211Ha -20.4658005Ha 3.95E-06 2.2m 11 Ef -18978.648211Ha -20.4658013Ha 1.81E-06 2.2m 12 Ef -18978.648212Ha -20.4658016Ha 9.39E-07 2.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16071Ha -4.373eV Energy of Lowest Unoccupied Molecular Orbital: -0.11643Ha -3.168eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.772901 18.336571 17.616261 0.000177 0.000140 -0.000092 df S 12.773220 18.140800 21.082838 -0.000549 -0.000261 -0.000303 df Au 17.074567 21.352626 8.753797 0.000080 -0.000337 -0.000339 df S 15.087062 23.462591 5.194333 0.000029 0.000676 0.000295 df Au 18.000259 24.473954 13.262885 -0.000193 0.000167 0.000059 df Au 22.417845 27.401071 14.380606 0.000202 -0.000228 -0.000095 df Au 12.882409 25.874832 12.189477 0.000072 -0.000325 -0.000046 df Au 14.518091 15.339250 13.104937 -0.000323 -0.000281 -0.000061 df Au 9.731256 17.687382 14.007005 0.000102 -0.000084 0.000189 df Au 15.877559 10.198640 12.096033 0.000002 0.000322 0.000088 df Au 23.253720 22.444996 13.354099 0.000412 0.000289 -0.000034 df Au 25.591626 19.989140 17.290262 0.000233 0.000052 -0.000014 df Au 21.458700 25.344298 9.432921 -0.000174 0.000122 0.000178 df Au 27.976243 20.657780 12.443431 -0.000350 -0.000047 -0.000015 df Au 13.639818 20.895108 13.140212 -0.000106 0.000122 -0.000083 df S 6.789122 14.587904 15.517417 0.000353 -0.000060 -0.000307 df S 31.729118 18.660319 10.875589 -0.000072 -0.000380 0.000425 df Au 24.182244 16.888458 13.309985 0.000230 -0.000279 0.000114 df Au 19.875398 21.744500 17.738517 0.000288 -0.000118 0.000170 df S 21.139434 24.326425 21.316782 -0.000107 0.000720 -0.000267 df Au 22.038851 19.391878 8.841187 -0.000166 0.000354 -0.000112 df S 24.932907 20.204369 5.377514 0.000706 -0.000258 0.000230 df Au 24.467862 11.573516 14.264706 -0.000219 0.000137 0.000005 df S 20.199878 28.211983 6.076507 -0.000524 -0.000211 -0.000478 df S 21.186900 31.446773 16.008325 -0.000382 -0.000178 -0.000306 df Au 19.779230 13.348906 13.195696 0.000188 -0.000175 -0.000107 df S 28.553695 10.542518 15.933324 0.000193 0.000393 -0.000183 df Au 23.252165 13.591255 9.347803 0.000133 -0.000215 -0.000383 df S 26.458258 13.349863 6.070366 -0.000118 0.000526 -0.000160 df S 28.036045 18.062954 20.659943 -0.000469 -0.000294 0.000317 df Au 16.404816 12.431510 17.032324 0.000283 -0.000237 -0.000146 df S 13.461015 11.188149 20.324255 -0.000276 0.000500 0.000346 df S 12.302406 7.990163 10.402556 -0.000238 0.000361 0.000316 df S 12.796682 30.122411 10.616496 0.000437 -0.000014 0.000424 df Au 20.781224 16.494395 17.703281 -0.000234 0.000116 0.000373 df S 22.309799 14.003620 21.238860 0.000679 -0.000295 -0.000242 df Au 17.855069 16.079396 8.717931 0.000144 0.000109 0.000035 df S 17.179218 13.268111 5.157520 -0.000542 -0.000427 0.000134 df Au 14.462200 24.145348 17.106739 -0.000319 -0.000002 0.000179 df Au 12.200623 17.890180 9.154893 -0.000039 0.000216 0.000085 df S 10.483777 15.343966 5.746703 0.000416 -0.000363 -0.000554 df S 14.778737 27.215954 20.505334 0.000444 -0.000099 0.000235 df Au 10.184299 12.863373 17.821244 0.000396 0.000247 -0.000242 df Au 11.360772 11.728980 8.179593 0.000346 0.000160 0.000174 df Au 17.926701 29.298712 18.151996 0.000217 -0.000327 -0.000112 df Au 16.558020 29.159547 8.443554 0.000055 -0.000231 0.000182 df Au 28.297107 14.366704 18.201046 -0.000438 0.000147 -0.000262 df Au 29.050319 15.959717 8.570033 -0.000241 0.000178 0.000034 df Au 19.490864 10.072405 7.177601 -0.000101 0.000082 0.000137 df S 21.968671 6.788774 8.878244 0.000161 0.000621 0.000105 df Au 20.782348 7.112343 13.155252 -0.000082 0.000230 0.000091 df Au 21.098937 10.274310 19.172264 -0.000162 0.000254 -0.000383 df S 19.759487 6.409766 17.429039 -0.000511 0.000229 -0.000032 df Au 26.460359 23.811343 7.457331 -0.000286 -0.000149 0.000330 df S 27.983818 27.601099 9.218806 -0.000622 0.000099 0.000051 df Au 28.161671 26.434648 13.507235 -0.000337 -0.000182 0.000061 df Au 25.046577 25.151156 19.396226 -0.000049 -0.000127 -0.000263 df S 29.134085 25.932227 17.823780 -0.000174 -0.000493 -0.000213 df Au 11.123956 22.983464 7.123651 0.000050 -0.000173 0.000102 df S 7.005576 22.388530 8.697756 0.000220 -0.000573 0.000238 df Au 7.743890 23.133010 13.023140 0.000137 -0.000234 -0.000041 df Au 10.176875 21.098072 19.039027 0.000358 0.000137 -0.000010 df S 7.513687 24.222205 17.330615 0.000595 -0.000041 -0.000153 df Au 18.898776 18.899767 13.227735 0.000117 0.000034 -0.000033 df C 7.057185 15.817749 6.058069 -0.000333 -0.000034 -0.000051 df C 13.431959 5.842902 7.916033 -0.000017 -0.000139 -0.000316 df C 4.822836 16.061581 17.973380 -0.000266 0.000017 0.000260 df C 13.215955 7.750163 19.900943 -0.000181 -0.000325 -0.000010 df C 4.276878 23.350431 18.238790 -0.000237 -0.000042 0.000041 df C 5.145343 25.130662 7.662593 -0.000206 0.000158 -0.000042 df C 15.106151 20.996195 2.744910 0.000035 -0.000107 -0.000065 df C 14.357370 19.992737 23.560023 0.000049 0.000033 0.000131 df C 11.924512 29.147660 20.070718 -0.000284 0.000198 -0.000089 df C 23.378030 32.316037 18.561470 0.000027 0.000168 0.000312 df C 22.313182 30.928282 6.541198 0.000086 0.000279 -0.000034 df C 10.421064 30.315715 8.091503 -0.000033 0.000068 -0.000197 df C 22.828608 21.499247 2.934114 -0.000034 0.000047 -0.000037 df C 31.320137 27.833802 8.282848 0.000270 0.000055 -0.000065 df C 29.983850 29.135423 18.864169 0.000111 0.000132 0.000056 df C 21.884626 21.942249 23.732517 -0.000024 -0.000118 -0.000010 df C 31.148538 19.565355 20.326735 0.000237 0.000060 -0.000001 df C 28.153521 8.117174 18.386815 0.000168 -0.000157 0.000337 df C 27.757709 10.156781 6.479239 0.000208 -0.000189 0.000023 df C 33.119286 20.696668 8.429962 0.000151 0.000095 -0.000220 df C 19.397610 14.521591 2.791694 0.000180 0.000110 -0.000060 df C 20.507817 3.818953 7.826991 -0.000037 -0.000125 -0.000077 df C 22.062754 4.026756 18.465623 0.000102 -0.000276 0.000104 df C 19.817350 14.463612 23.616871 -0.000114 0.000023 0.000098 df H 6.104999 14.353364 4.941603 0.000117 0.000159 0.000078 df H 6.616320 17.696605 5.303343 -0.000033 -0.000177 0.000293 df H 6.463365 15.717469 8.038480 0.000111 -0.000008 -0.000103 df H 11.816098 5.318250 6.726239 0.000116 0.000124 -0.000052 df H 14.184528 4.152061 8.849168 -0.000093 0.000276 -0.000203 df H 14.902723 6.739840 6.764466 -0.000015 -0.000162 0.000155 df H 5.952644 17.297030 19.195220 -0.000083 0.000023 -0.000068 df H 3.946811 14.556239 19.098680 0.000118 0.000133 0.000028 df H 3.347742 17.159770 17.016399 0.000217 -0.000076 0.000234 df H 14.938102 6.897913 20.677031 -0.000231 0.000138 -0.000202 df H 13.042561 7.250446 17.899556 0.000047 0.000074 0.000094 df H 11.555367 7.093091 20.953988 0.000139 0.000104 -0.000052 df H 4.135989 23.488891 20.302507 -0.000053 -0.000072 -0.000313 df H 3.804874 21.435771 17.625206 -0.000075 0.000029 0.000088 df H 2.994621 24.717438 17.353467 0.000213 -0.000218 0.000073 df H 3.250049 24.938235 8.480938 0.000207 -0.000003 -0.000036 df H 5.028133 25.067235 5.594157 -0.000013 -0.000094 0.000346 df H 6.003757 26.908101 8.272398 -0.000071 -0.000157 -0.000092 df H 14.481805 19.176094 3.507167 0.000250 0.000095 0.000181 df H 17.051142 20.849485 2.047829 -0.000154 -0.000087 0.000257 df H 13.853180 21.596606 1.207727 0.000239 -0.000144 0.000364 df H 15.108672 21.770199 22.809007 0.000153 -0.000266 -0.000181 df H 15.901319 18.822380 24.294761 -0.000079 0.000230 -0.000183 df H 12.987911 20.376724 25.067518 0.000304 -0.000013 -0.000350 df H 12.155860 30.886709 21.175982 0.000144 -0.000170 -0.000047 df H 10.314211 28.053556 20.780347 0.000191 0.000188 -0.000182 df H 11.621914 29.602387 18.073701 0.000037 -0.000076 0.000066 df H 22.469903 33.764890 19.734625 0.000146 -0.000054 0.000008 df H 25.080352 33.102152 17.677071 -0.000196 -0.000314 0.000192 df H 23.870453 30.668679 19.718820 -0.000026 0.000090 -0.000096 df H 22.461818 31.428948 8.544129 -0.000048 -0.000194 -0.000151 df H 21.559474 32.523252 5.451750 0.000029 -0.000215 0.000092 df H 24.182044 30.392512 5.824927 -0.000176 0.000113 0.000162 df H 8.563973 30.495166 8.996620 0.000244 -0.000105 -0.000255 df H 10.469650 28.631910 6.884258 -0.000056 0.000187 0.000103 df H 10.811008 32.010518 6.960941 0.000053 -0.000040 0.000070 df H 21.754399 19.906775 2.157837 0.000007 0.000193 0.000359 df H 23.995079 22.355490 1.450390 -0.000318 -0.000177 0.000303 df H 21.538960 22.910574 3.727372 -0.000008 -0.000201 0.000221 df H 31.392634 28.046503 6.221706 0.000047 -0.000050 0.000270 df H 32.387474 26.162185 8.859318 -0.000034 0.000134 -0.000047 df H 32.107692 29.523552 9.189361 -0.000111 -0.000207 -0.000082 df H 28.583746 30.526694 18.254126 0.000071 -0.000005 0.000066 df H 31.834116 29.584952 18.043905 -0.000262 -0.000044 0.000090 df H 30.113045 29.116831 20.932801 -0.000006 0.000032 -0.000349 df H 20.078043 21.182773 24.405256 0.000210 -0.000045 -0.000215 df H 22.879816 22.877954 25.291177 -0.000194 -0.000249 -0.000321 df H 23.050370 20.417738 22.955672 -0.000239 0.000002 -0.000174 df H 30.998759 21.490006 21.078006 0.000076 -0.000238 -0.000143 df H 31.734413 19.641364 18.342773 -0.000131 0.000000 0.000079 df H 32.508688 18.462826 21.437715 -0.000248 -0.000008 -0.000077 df H 27.979384 6.287333 17.426789 -0.000136 0.000274 0.000186 df H 26.469152 8.483122 19.537655 0.000025 -0.000061 -0.000145 df H 29.845966 8.115887 19.585533 -0.000099 -0.000033 0.000032 df H 28.060712 9.717203 8.479414 -0.000013 0.000126 -0.000132 df H 29.550012 10.057508 5.441513 -0.000183 0.000067 -0.000014 df H 26.392554 8.819034 5.680055 0.000135 0.000148 0.000283 df H 34.196183 22.184554 9.391548 -0.000271 -0.000080 -0.000245 df H 31.654792 21.539387 7.229898 0.000159 -0.000102 0.000102 df H 34.403341 19.543652 7.279411 -0.000070 0.000021 0.000013 df H 21.255898 14.893091 3.625807 -0.000143 0.000211 0.000171 df H 18.574454 16.279254 2.065966 0.000270 -0.000094 0.000213 df H 19.569647 13.138969 1.256913 -0.000008 0.000298 0.000330 df H 18.515950 3.725492 8.365648 0.000142 -0.000040 -0.000037 df H 21.555833 2.266278 8.714179 -0.000098 0.000252 -0.000102 df H 20.694751 3.708901 5.765320 -0.000107 -0.000024 0.000258 df H 23.988540 4.551000 17.931474 -0.000089 0.000070 0.000001 df H 21.542826 2.229185 17.572956 0.000091 0.000225 0.000025 df H 21.918423 3.857084 20.527083 0.000039 -0.000023 -0.000175 df H 20.041492 16.381457 24.366401 -0.000172 -0.000210 -0.000263 df H 20.099668 13.080843 25.134777 -0.000084 0.000274 -0.000352 df H 17.933928 14.236411 22.788260 0.000170 0.000271 -0.000168 df binding energy -20.8730657Ha -567.98526eV -13098.308kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1026198Ha Electrostatic = -1.0633905Ha Exchange-correlation = 7.3942864Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4072641Ha ===================== Total DFT-D energy = -18979.0554757Ha Total Energy Binding E Time Iter Ef -18979.055476Ha -20.8730657Ha 2.3m 14 Df binding energy extrapolated to T=0K -20.8730657 Ha -567.98526 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346660 9.703296 9.322124 2 S 6.759297 9.599698 11.156557 3 Au 9.035472 11.299323 4.632310 4 S 7.983729 12.415869 2.748723 5 Au 9.525327 12.951059 7.018417 6 Au 11.863013 14.500022 7.609889 7 Au 6.817077 13.692371 6.450393 8 Au 7.682643 8.117181 6.934834 9 Au 5.149559 9.359759 7.412188 10 Au 8.402042 5.396888 6.400945 11 Au 12.305339 11.877380 7.066685 12 Au 13.542505 10.577797 9.149612 13 Au 11.355455 13.411625 4.991687 14 Au 14.804390 10.931626 6.584780 15 Au 7.217881 11.057215 6.953501 16 S 3.592649 7.719586 8.211463 17 S 16.790326 9.874616 5.755114 18 Au 12.796692 8.936987 7.043341 19 Au 10.517607 11.506694 9.386819 20 S 11.186507 12.872989 11.280355 21 Au 11.662458 10.261740 4.678554 22 S 13.193926 10.691692 2.845658 23 Au 12.947835 6.124441 7.548557 24 S 10.689315 14.929138 3.215549 25 S 11.211625 16.640915 8.471241 26 Au 10.466718 7.063937 6.982862 27 S 15.109965 5.578860 8.431552 28 Au 12.304516 7.192183 4.946644 29 S 14.001107 7.064443 3.212299 30 S 14.836036 9.558504 10.932771 31 Au 8.681055 6.578472 9.013118 32 S 7.123263 5.920513 10.755132 33 S 6.510153 4.228212 5.504796 34 S 6.771712 15.940093 5.618008 35 Au 10.996950 8.728458 9.368173 36 S 11.805837 7.410396 11.239121 37 Au 9.448496 8.508850 4.613330 38 S 9.090851 7.021182 2.729242 39 Au 7.653067 12.777168 9.052496 40 Au 6.456292 9.467076 4.844561 41 S 5.547776 8.119677 3.041024 42 S 7.820571 14.402063 10.850955 43 Au 5.389299 6.807004 9.430596 44 Au 6.011862 6.206709 4.328454 45 Au 9.486402 15.504211 9.605623 46 Au 8.762127 15.430568 4.468137 47 Au 14.974184 7.602532 9.631579 48 Au 15.372767 8.445518 4.535066 49 Au 10.314121 5.330087 3.798223 50 S 11.625320 3.592464 4.698165 51 Au 10.997545 3.763690 6.961460 52 Au 11.165076 5.436931 10.145525 53 S 10.456270 3.391902 9.223050 54 Au 14.002219 12.600420 3.946249 55 S 14.808399 14.605872 4.878382 56 Au 14.902515 13.988613 7.147721 57 Au 13.254078 13.309418 10.264041 58 S 15.417094 13.722744 9.431938 59 Au 5.886544 12.162325 3.769674 60 S 3.707191 11.847500 4.602654 61 Au 4.097890 12.241462 6.891549 62 Au 5.385370 11.164619 10.075019 63 S 3.976072 12.817839 9.170966 64 Au 10.000801 10.001326 6.999816 65 C 3.734502 8.370392 3.205792 66 C 7.107887 3.091931 4.188984 67 C 2.552135 8.499422 9.511103 68 C 6.993582 4.101209 10.531126 69 C 2.263226 12.356516 9.651552 70 C 2.722798 13.298574 4.054869 71 C 7.993831 11.110708 1.452544 72 C 7.597593 10.579701 12.467427 73 C 6.310180 15.424277 10.620967 74 C 12.371121 17.100911 9.822307 75 C 11.807627 16.366542 3.461453 76 C 5.514589 16.042386 4.281839 77 C 12.080379 11.376912 1.552666 78 C 16.573902 14.729014 4.383095 79 C 15.866770 15.417802 9.982488 80 C 11.580845 11.611338 12.558707 81 C 16.483097 10.353540 10.756445 82 C 14.898202 4.295424 9.729883 83 C 14.688747 5.374737 3.428666 84 C 17.525971 10.952205 4.460944 85 C 10.264773 7.684495 1.477301 86 C 10.852269 2.020903 4.141865 87 C 11.675107 2.130867 9.771587 88 C 10.486890 7.653814 12.497510 89 H 3.230626 7.595473 2.614984 90 H 3.501206 9.364640 2.806408 91 H 3.420266 8.317326 4.253781 92 H 6.252810 2.814297 3.559372 93 H 7.506129 2.197176 4.682778 94 H 7.886181 3.566570 3.579601 95 H 3.150003 9.153194 10.157673 96 H 2.088563 7.702830 10.106586 97 H 1.771549 9.080559 9.004691 98 H 7.904903 3.650219 10.941814 99 H 6.901826 3.836771 9.472037 100 H 6.114837 3.753502 11.088373 101 H 2.188671 12.429786 10.743624 102 H 2.013453 11.343321 9.326857 103 H 1.584685 13.079905 9.183059 104 H 1.719852 13.196746 4.487919 105 H 2.660774 13.265009 2.960300 106 H 3.177051 14.239154 4.377564 107 H 7.663441 10.147552 1.855913 108 H 9.023076 11.033072 1.083665 109 H 7.330787 11.428432 0.639102 110 H 7.995165 11.520293 12.070007 111 H 8.414616 9.960374 12.856234 112 H 6.872906 10.782898 13.265159 113 H 6.432604 16.344543 11.205847 114 H 5.458045 14.845303 10.996486 115 H 6.150052 15.664908 9.564191 116 H 11.890560 17.867610 10.443114 117 H 13.271951 17.516904 9.354303 118 H 12.631699 16.229166 10.434750 119 H 11.886282 16.631483 4.521358 120 H 11.408782 17.210564 2.884942 121 H 12.796586 16.083025 3.082419 122 H 4.531859 16.137347 4.760806 123 H 5.540300 15.151354 3.642992 124 H 5.720939 16.939236 3.683571 125 H 11.511932 10.534212 1.141878 126 H 12.697649 11.830016 0.767513 127 H 11.397927 12.123754 1.972440 128 H 16.612267 14.841570 3.292385 129 H 17.138713 13.844432 4.688149 130 H 16.990659 15.623191 4.862801 131 H 15.125867 16.154031 9.659667 132 H 16.845889 15.655682 9.548423 133 H 15.935137 15.407963 11.077161 134 H 10.624843 11.209440 12.914705 135 H 12.107477 12.106492 13.383515 136 H 12.197731 10.804602 12.147619 137 H 16.403837 11.372021 11.154001 138 H 16.793128 10.393762 9.706577 139 H 17.202857 9.770107 11.344350 140 H 14.806053 3.327113 9.221860 141 H 14.006872 4.489075 10.338882 142 H 15.793805 4.294743 10.364218 143 H 14.849089 5.142123 4.487113 144 H 15.637193 5.322204 2.879525 145 H 13.966338 4.666832 3.005756 146 H 18.095841 11.739561 4.969793 147 H 16.750994 11.398153 3.825897 148 H 18.205464 10.342055 3.852099 149 H 11.248137 7.881085 1.918695 150 H 9.829178 8.614610 1.093262 151 H 10.355811 6.952843 0.665130 152 H 9.798219 1.971446 4.426910 153 H 11.406855 1.199263 4.611345 154 H 10.951191 1.962666 3.050876 155 H 12.694188 2.408285 9.488928 156 H 11.399973 1.179634 9.299208 157 H 11.598730 2.041081 10.862464 158 H 10.605501 8.668694 12.894144 159 H 10.636286 6.922084 13.300751 160 H 9.490226 7.533584 12.059028 ---------------------------------------------------------------------- Energy is -20.873065660 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18979.0554757 -0.0000234 0.000720 0.004621 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648342Ha -20.4659324Ha 1.55E-02 2.4m 1 Ef -18978.640502Ha -20.4580918Ha 1.21E-02 2.4m 2 Ef -18978.649013Ha -20.4666031Ha 2.43E-03 2.4m 3 Ef -18978.648373Ha -20.4659629Ha 1.13E-03 2.4m 4 Ef -18978.648288Ha -20.4658777Ha 7.85E-04 2.5m 5 Ef -18978.648252Ha -20.4658420Ha 5.28E-04 2.5m 6 Ef -18978.648250Ha -20.4658400Ha 9.02E-05 2.5m 7 Ef -18978.648270Ha -20.4658600Ha 3.92E-05 2.5m 8 Ef -18978.648274Ha -20.4658643Ha 1.72E-05 2.5m 9 Ef -18978.648276Ha -20.4658655Ha 1.05E-05 2.6m 10 Ef -18978.648277Ha -20.4658666Ha 5.52E-06 2.6m 11 Ef -18978.648278Ha -20.4658677Ha 1.98E-06 2.6m 12 Ef -18978.648278Ha -20.4658681Ha 9.29E-07 2.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16064Ha -4.371eV Energy of Lowest Unoccupied Molecular Orbital: -0.11642Ha -3.168eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771664 18.335692 17.616818 0.000003 0.000090 -0.000069 df S 12.777050 18.142187 21.084830 0.000094 -0.000107 0.000128 df Au 17.074022 21.354771 8.755837 0.000019 -0.000173 -0.000240 df S 15.086814 23.458303 5.192488 -0.000022 0.000096 -0.000103 df Au 18.001417 24.472917 13.262567 -0.000141 0.000092 0.000067 df Au 22.417260 27.401951 14.381380 0.000163 -0.000070 -0.000041 df Au 12.883007 25.875671 12.188968 0.000060 -0.000192 -0.000060 df Au 14.519970 15.340983 13.105306 -0.000267 -0.000189 -0.000030 df Au 9.731012 17.686856 14.006009 0.000140 -0.000030 0.000122 df Au 15.876833 10.197580 12.094973 -0.000125 0.000155 -0.000000 df Au 23.251125 22.443145 13.354306 0.000208 0.000124 -0.000029 df Au 25.591426 19.988178 17.291035 0.000242 -0.000054 0.000116 df Au 21.458900 25.344416 9.431421 -0.000281 0.000228 -0.000079 df Au 27.977281 20.658557 12.442928 -0.000147 -0.000109 -0.000074 df Au 13.640486 20.894200 13.140711 -0.000033 -0.000020 -0.000062 df S 6.786864 14.588278 15.519429 -0.000065 0.000112 0.000103 df S 31.729560 18.662716 10.872830 0.000124 0.000025 -0.000061 df Au 24.180798 16.890076 13.309286 0.000123 -0.000234 0.000083 df Au 19.873694 21.745275 17.737426 0.000238 -0.000032 0.000067 df S 21.140136 24.321834 21.318549 0.000004 0.000137 0.000141 df Au 22.040051 19.389764 8.841891 0.000027 0.000265 -0.000053 df S 24.928287 20.205825 5.375949 0.000092 -0.000113 -0.000162 df Au 24.468105 11.573985 14.265743 -0.000106 0.000104 0.000026 df S 20.203208 28.213143 6.079556 -0.000008 0.000070 -0.000199 df S 21.189485 31.447992 16.010236 0.000116 0.000071 0.000084 df Au 19.778300 13.350116 13.196261 0.000217 -0.000015 -0.000113 df S 28.552513 10.539811 15.934367 0.000094 -0.000148 0.000076 df Au 23.252597 13.591101 9.349184 0.000114 -0.000148 -0.000316 df S 26.458941 13.346347 6.071137 0.000046 -0.000150 -0.000188 df S 28.038936 18.064852 20.657869 0.000015 0.000062 0.000114 df Au 16.403412 12.432011 17.033845 0.000098 -0.000204 0.000123 df S 13.463099 11.184869 20.322054 0.000041 -0.000168 0.000107 df S 12.304051 7.987769 10.400684 0.000070 -0.000108 -0.000021 df S 12.793712 30.122505 10.613831 -0.000127 0.000011 -0.000012 df Au 20.782721 16.493632 17.701034 -0.000110 0.000041 0.000277 df S 22.305586 14.005643 21.240427 0.000134 -0.000012 0.000149 df Au 17.854155 16.078507 8.717599 0.000080 -0.000085 -0.000043 df S 17.182656 13.270821 5.156894 -0.000083 -0.000036 -0.000069 df Au 14.463246 24.146554 17.106538 -0.000217 0.000085 0.000284 df Au 12.200472 17.889944 9.154006 -0.000077 0.000071 -0.000139 df S 10.481252 15.346330 5.750271 -0.000099 -0.000059 -0.000218 df S 14.775968 27.216470 20.503800 -0.000075 0.000059 0.000048 df Au 10.181748 12.862058 17.822481 0.000226 0.000299 -0.000291 df Au 11.358693 11.728299 8.178415 0.000273 0.000281 0.000075 df Au 17.925223 29.300476 18.152766 0.000073 -0.000366 -0.000054 df Au 16.557781 29.160866 8.442489 0.000089 -0.000231 0.000160 df Au 28.299628 14.366084 18.202735 -0.000415 0.000257 -0.000147 df Au 29.051891 15.958851 8.570058 -0.000142 0.000234 0.000154 df Au 19.491129 10.072313 7.176611 -0.000251 0.000240 0.000053 df S 21.967767 6.784417 8.877749 0.000002 -0.000179 0.000046 df Au 20.782833 7.111088 13.154606 -0.000085 0.000250 0.000036 df Au 21.099867 10.272616 19.174367 -0.000131 0.000099 -0.000402 df S 19.762792 6.408103 17.429333 -0.000059 -0.000231 0.000128 df Au 26.462192 23.812462 7.455580 -0.000147 -0.000013 0.000387 df S 27.987735 27.600432 9.218694 0.000050 0.000085 0.000017 df Au 28.163514 26.435782 13.506408 -0.000367 -0.000123 -0.000202 df Au 25.046663 25.151921 19.397793 -0.000145 -0.000070 -0.000229 df S 29.135461 25.935394 17.825309 0.000166 0.000058 0.000061 df Au 11.123850 22.984530 7.123088 0.000131 -0.000118 0.000130 df S 7.003892 22.392195 8.696052 -0.000251 -0.000003 -0.000109 df Au 7.743190 23.134386 13.023636 0.000182 -0.000214 0.000092 df Au 10.174495 21.097441 19.038903 0.000137 0.000181 -0.000110 df S 7.509800 24.222420 17.331514 -0.000129 -0.000080 -0.000028 df Au 18.898141 18.899592 13.227991 0.000139 0.000046 0.000014 df C 7.057538 15.818106 6.058192 0.000057 -0.000041 0.000030 df C 13.432524 5.842617 7.916752 -0.000044 0.000055 -0.000043 df C 4.823227 16.061919 17.972739 0.000173 0.000057 0.000111 df C 13.216801 7.750440 19.901038 -0.000042 0.000097 -0.000035 df C 4.276744 23.350660 18.239113 0.000106 -0.000188 -0.000060 df C 5.145477 25.130851 7.662190 0.000043 -0.000124 0.000101 df C 15.105932 20.995999 2.743894 0.000143 -0.000020 0.000242 df C 14.357563 19.993160 23.560799 0.000155 0.000019 -0.000240 df C 11.924805 29.147213 20.071189 0.000147 0.000104 -0.000013 df C 23.378820 32.315698 18.560745 -0.000027 -0.000114 0.000033 df C 22.313593 30.928058 6.541410 -0.000023 -0.000077 -0.000034 df C 10.420209 30.315405 8.091701 0.000143 0.000095 0.000014 df C 22.828225 21.499430 2.932921 -0.000095 -0.000065 0.000302 df C 31.320086 27.833875 8.282707 -0.000085 -0.000029 0.000036 df C 29.983969 29.135887 18.864567 -0.000160 0.000024 -0.000125 df C 21.884967 21.942102 23.733867 -0.000065 -0.000020 -0.000207 df C 31.148487 19.565663 20.326849 -0.000080 -0.000094 -0.000012 df C 28.152672 8.116993 18.385814 -0.000088 0.000076 0.000057 df C 27.757100 10.156523 6.479133 -0.000013 0.000105 0.000006 df C 33.119092 20.697108 8.430300 0.000015 -0.000149 -0.000027 df C 19.397383 14.521434 2.790680 0.000021 0.000116 0.000182 df C 20.507668 3.818318 7.826828 -0.000026 0.000114 0.000059 df C 22.062658 4.027205 18.465448 0.000019 0.000168 -0.000017 df C 19.817039 14.463640 23.617795 -0.000006 0.000084 -0.000235 df H 6.105019 14.353479 4.941944 0.000046 0.000136 0.000074 df H 6.616977 17.696365 5.302081 0.000046 -0.000232 0.000245 df H 6.463310 15.717487 8.037853 0.000264 -0.000081 -0.000276 df H 11.816530 5.318018 6.727437 0.000164 0.000182 0.000015 df H 14.184456 4.151645 8.849846 -0.000188 0.000317 -0.000159 df H 14.901756 6.740374 6.764368 -0.000152 -0.000096 0.000214 df H 5.952699 17.296160 19.194936 -0.000155 -0.000174 -0.000198 df H 3.946843 14.556419 19.097647 0.000148 0.000095 -0.000017 df H 3.347496 17.159391 17.015518 0.000166 -0.000116 0.000154 df H 14.938264 6.897907 20.677688 -0.000299 0.000230 -0.000188 df H 13.042354 7.250529 17.900382 -0.000006 0.000204 0.000289 df H 11.555792 7.093011 20.953447 0.000109 0.000062 -0.000088 df H 4.136576 23.489226 20.302912 0.000032 -0.000043 -0.000296 df H 3.805760 21.436718 17.624977 0.000069 0.000260 0.000103 df H 2.994500 24.717731 17.353584 0.000267 -0.000168 0.000007 df H 3.250362 24.938279 8.480656 0.000275 -0.000040 -0.000012 df H 5.028411 25.067679 5.593746 0.000026 -0.000151 0.000355 df H 6.003703 26.907613 8.272618 -0.000080 -0.000366 -0.000080 df H 14.480670 19.176818 3.505855 0.000240 0.000372 0.000199 df H 17.050879 20.850234 2.046893 -0.000179 0.000003 0.000297 df H 13.852681 21.597086 1.206833 0.000171 -0.000102 0.000324 df H 15.107264 21.770691 22.810310 -0.000025 -0.000467 -0.000166 df H 15.900642 18.821612 24.295148 -0.000173 0.000118 -0.000261 df H 12.987121 20.376475 25.068346 0.000166 0.000030 -0.000235 df H 12.154931 30.886581 21.175533 0.000088 -0.000249 -0.000167 df H 10.314353 28.053129 20.780954 0.000195 0.000139 -0.000142 df H 11.622057 29.602499 18.074675 0.000129 -0.000090 0.000194 df H 22.469591 33.764056 19.733645 0.000089 -0.000098 -0.000041 df H 25.080280 33.103476 17.676387 -0.000278 -0.000270 0.000135 df H 23.870134 30.669068 19.718671 -0.000181 0.000214 -0.000179 df H 22.461836 31.429632 8.543706 -0.000161 -0.000254 -0.000290 df H 21.559792 32.523338 5.452031 0.000018 -0.000138 0.000093 df H 24.181761 30.392063 5.824418 -0.000318 0.000077 0.000148 df H 8.563818 30.495726 8.997746 0.000338 -0.000057 -0.000167 df H 10.470160 28.631868 6.884490 0.000088 0.000238 0.000165 df H 10.810583 32.009713 6.961350 0.000083 -0.000172 0.000182 df H 21.755125 19.906533 2.156394 0.000102 0.000157 0.000423 df H 23.996156 22.355922 1.449793 -0.000204 -0.000092 0.000214 df H 21.539881 22.910940 3.725856 0.000268 -0.000369 0.000218 df H 31.392159 28.046630 6.221579 -0.000007 -0.000052 0.000281 df H 32.386771 26.162478 8.859322 -0.000220 0.000235 -0.000034 df H 32.107616 29.523532 9.189269 -0.000175 -0.000228 -0.000065 df H 28.583975 30.525850 18.253958 0.000206 -0.000256 0.000079 df H 31.834318 29.584723 18.043839 -0.000240 -0.000120 0.000018 df H 30.112918 29.116458 20.933432 -0.000030 -0.000071 -0.000269 df H 20.077831 21.183622 24.405923 0.000169 0.000054 -0.000304 df H 22.880312 22.878875 25.291936 -0.000148 -0.000198 -0.000326 df H 23.051077 20.418749 22.956932 -0.000324 0.000253 -0.000209 df H 30.998279 21.490043 21.078382 0.000024 -0.000303 -0.000128 df H 31.734640 19.641174 18.343581 -0.000244 -0.000095 0.000272 df H 32.509161 18.463561 21.437376 -0.000268 0.000019 -0.000142 df H 27.980375 6.286976 17.426141 -0.000033 0.000347 0.000152 df H 26.469970 8.483443 19.537821 0.000243 0.000008 -0.000213 df H 29.845315 8.116153 19.584436 -0.000101 -0.000011 0.000032 df H 28.060605 9.716939 8.478812 0.000011 0.000243 -0.000265 df H 29.549772 10.057322 5.442355 -0.000241 0.000096 0.000050 df H 26.392593 8.819237 5.678882 0.000180 0.000276 0.000268 df H 34.197062 22.183939 9.392502 -0.000220 -0.000133 -0.000175 df H 31.654664 21.539294 7.230153 0.000139 -0.000233 0.000174 df H 34.402892 19.544172 7.280153 -0.000171 0.000082 0.000137 df H 21.255519 14.891519 3.624497 -0.000336 0.000057 0.000191 df H 18.573236 16.278703 2.065294 0.000171 -0.000129 0.000268 df H 19.569585 13.138151 1.256100 0.000050 0.000222 0.000276 df H 18.516369 3.725968 8.365605 0.000338 0.000068 -0.000032 df H 21.555800 2.266072 8.714259 -0.000062 0.000371 -0.000071 df H 20.695315 3.709320 5.765189 -0.000062 0.000069 0.000265 df H 23.987881 4.550428 17.931691 -0.000406 0.000038 0.000056 df H 21.542613 2.229250 17.573371 0.000062 0.000222 0.000015 df H 21.918237 3.857407 20.526699 0.000021 -0.000006 -0.000256 df H 20.042563 16.381348 24.367255 -0.000030 -0.000206 -0.000311 df H 20.099992 13.080227 25.135587 -0.000080 0.000158 -0.000271 df H 17.934254 14.234856 22.789538 0.000406 0.000180 -0.000187 df binding energy -20.8731171Ha -567.98666eV -13098.340kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0594050Ha Electrostatic = -1.1112052Ha Exchange-correlation = 7.3988198Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4072490Ha ===================== Total DFT-D energy = -18979.0555271Ha Total Energy Binding E Time Iter Ef -18979.055527Ha -20.8731171Ha 2.7m 14 Df binding energy extrapolated to T=0K -20.8731171 Ha -567.98666 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346005 9.702831 9.322418 2 S 6.761324 9.600432 11.157612 3 Au 9.035183 11.300458 4.633389 4 S 7.983598 12.413600 2.747746 5 Au 9.525940 12.950510 7.018248 6 Au 11.862703 14.500488 7.610298 7 Au 6.817394 13.692815 6.450124 8 Au 7.683637 8.118098 6.935029 9 Au 5.149430 9.359481 7.411661 10 Au 8.401658 5.396327 6.400384 11 Au 12.303965 11.876401 7.066794 12 Au 13.542399 10.577288 9.150022 13 Au 11.355561 13.411688 4.990893 14 Au 14.804939 10.932038 6.584514 15 Au 7.218234 11.056734 6.953765 16 S 3.591454 7.719784 8.212528 17 S 16.790560 9.875884 5.753654 18 Au 12.795927 8.937843 7.042971 19 Au 10.516706 11.507104 9.386242 20 S 11.186878 12.870560 11.281291 21 Au 11.663093 10.260621 4.678927 22 S 13.191481 10.692462 2.844830 23 Au 12.947963 6.124689 7.549106 24 S 10.691077 14.929752 3.217163 25 S 11.212993 16.641561 8.472252 26 Au 10.466225 7.064577 6.983161 27 S 15.109339 5.577428 8.432104 28 Au 12.304745 7.192101 4.947375 29 S 14.001469 7.062583 3.212707 30 S 14.837566 9.559508 10.931673 31 Au 8.680312 6.578737 9.013923 32 S 7.124365 5.918778 10.753968 33 S 6.511024 4.226946 5.503805 34 S 6.770141 15.940143 5.616598 35 Au 10.997743 8.728054 9.366984 36 S 11.803608 7.411467 11.239950 37 Au 9.448012 8.508380 4.613155 38 S 9.092670 7.022616 2.728911 39 Au 7.653620 12.777806 9.052390 40 Au 6.456212 9.466951 4.844092 41 S 5.546440 8.120928 3.042913 42 S 7.819105 14.402335 10.850144 43 Au 5.387949 6.806308 9.431251 44 Au 6.010761 6.206349 4.327831 45 Au 9.485620 15.505144 9.606030 46 Au 8.762000 15.431266 4.467573 47 Au 14.975518 7.602204 9.632473 48 Au 15.373598 8.445060 4.535080 49 Au 10.314261 5.330038 3.797699 50 S 11.624842 3.590159 4.697902 51 Au 10.997802 3.763026 6.961118 52 Au 11.165569 5.436034 10.146638 53 S 10.458019 3.391022 9.223206 54 Au 14.003189 12.601012 3.945323 55 S 14.810472 14.605520 4.878323 56 Au 14.903490 13.989213 7.147283 57 Au 13.254123 13.309824 10.264870 58 S 15.417822 13.724420 9.432747 59 Au 5.886488 12.162889 3.769376 60 S 3.706300 11.849440 4.601752 61 Au 4.097519 12.242190 6.891811 62 Au 5.384111 11.164285 10.074954 63 S 3.974015 12.817952 9.171442 64 Au 10.000466 10.001234 6.999952 65 C 3.734688 8.370581 3.205857 66 C 7.108186 3.091780 4.189365 67 C 2.552342 8.499602 9.510764 68 C 6.994030 4.101356 10.531176 69 C 2.263155 12.356637 9.651723 70 C 2.722869 13.298673 4.054657 71 C 7.993715 11.110604 1.452006 72 C 7.597695 10.579925 12.467838 73 C 6.310335 15.424041 10.621216 74 C 12.371539 17.100731 9.821923 75 C 11.807845 16.366424 3.461565 76 C 5.514137 16.042222 4.281944 77 C 12.080177 11.377009 1.552035 78 C 16.573876 14.729053 4.383020 79 C 15.866833 15.418047 9.982699 80 C 11.581026 11.611260 12.559421 81 C 16.483069 10.353703 10.756505 82 C 14.897752 4.295328 9.729354 83 C 14.688425 5.374601 3.428610 84 C 17.525869 10.952438 4.461123 85 C 10.264653 7.684412 1.476764 86 C 10.852191 2.020567 4.141779 87 C 11.675056 2.131105 9.771494 88 C 10.486726 7.653829 12.497999 89 H 3.230637 7.595534 2.615164 90 H 3.501553 9.364513 2.805741 91 H 3.420236 8.317336 4.253449 92 H 6.253039 2.814174 3.560007 93 H 7.506091 2.196956 4.683137 94 H 7.885670 3.566852 3.579549 95 H 3.150033 9.152734 10.157522 96 H 2.088579 7.702925 10.106040 97 H 1.771419 9.080359 9.004224 98 H 7.904989 3.650215 10.942161 99 H 6.901716 3.836815 9.472474 100 H 6.115062 3.753460 11.088086 101 H 2.188982 12.429963 10.743838 102 H 2.013922 11.343823 9.326736 103 H 1.584621 13.080060 9.183121 104 H 1.720018 13.196769 4.487770 105 H 2.660920 13.265244 2.960083 106 H 3.177023 14.238896 4.377681 107 H 7.662841 10.147935 1.855218 108 H 9.022937 11.033469 1.083169 109 H 7.330523 11.428686 0.638628 110 H 7.994420 11.520553 12.070696 111 H 8.414258 9.959968 12.856439 112 H 6.872488 10.782766 13.265597 113 H 6.432112 16.344475 11.205610 114 H 5.458121 14.845077 10.996807 115 H 6.150128 15.664968 9.564706 116 H 11.890396 17.867169 10.442595 117 H 13.271913 17.517605 9.353941 118 H 12.631531 16.229372 10.434671 119 H 11.886292 16.631845 4.521135 120 H 11.408950 17.210609 2.885091 121 H 12.796437 16.082787 3.082150 122 H 4.531777 16.137643 4.761402 123 H 5.540570 15.151332 3.643115 124 H 5.720714 16.938811 3.683788 125 H 11.512316 10.534083 1.141114 126 H 12.698219 11.830244 0.767197 127 H 11.398414 12.123947 1.971638 128 H 16.612015 14.841637 3.292318 129 H 17.138341 13.844587 4.688151 130 H 16.990618 15.623180 4.862752 131 H 15.125988 16.153584 9.659579 132 H 16.845996 15.655561 9.548388 133 H 15.935070 15.407766 11.077495 134 H 10.624731 11.209890 12.915058 135 H 12.107739 12.106979 13.383916 136 H 12.198105 10.805136 12.148285 137 H 16.403583 11.372041 11.154199 138 H 16.793248 10.393662 9.707005 139 H 17.203107 9.770496 11.344171 140 H 14.806577 3.326924 9.221517 141 H 14.007305 4.489245 10.338969 142 H 15.793461 4.294883 10.363637 143 H 14.849033 5.141982 4.486794 144 H 15.637066 5.322106 2.879970 145 H 13.966359 4.666939 3.005135 146 H 18.096306 11.739235 4.970298 147 H 16.750927 11.398103 3.826032 148 H 18.205226 10.342330 3.852491 149 H 11.247936 7.880252 1.918001 150 H 9.828533 8.614319 1.092906 151 H 10.355778 6.952410 0.664699 152 H 9.798441 1.971697 4.426888 153 H 11.406838 1.199153 4.611387 154 H 10.951489 1.962888 3.050807 155 H 12.693840 2.407983 9.489042 156 H 11.399860 1.179668 9.299428 157 H 11.598632 2.041252 10.862261 158 H 10.606068 8.668636 12.894596 159 H 10.636458 6.921758 13.301180 160 H 9.490399 7.532761 12.059704 ---------------------------------------------------------------------- Energy is -20.873117096 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -18979.0555271 -0.0000514 0.000467 0.001540 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648310Ha -20.4659000Ha 1.55E-02 2.8m 1 Ef -18978.640515Ha -20.4581050Ha 1.21E-02 2.8m 2 Ef -18978.649015Ha -20.4666046Ha 2.43E-03 2.8m 3 Ef -18978.648385Ha -20.4659754Ha 1.16E-03 2.8m 4 Ef -18978.648304Ha -20.4658939Ha 8.26E-04 2.9m 5 Ef -18978.648265Ha -20.4658549Ha 5.57E-04 2.9m 6 Ef -18978.648260Ha -20.4658501Ha 9.06E-05 2.9m 7 Ef -18978.648280Ha -20.4658698Ha 3.91E-05 2.9m 8 Ef -18978.648284Ha -20.4658741Ha 1.72E-05 3.0m 9 Ef -18978.648285Ha -20.4658753Ha 1.05E-05 3.0m 10 Ef -18978.648287Ha -20.4658769Ha 3.98E-06 3.0m 11 Ef -18978.648288Ha -20.4658777Ha 1.82E-06 3.0m 12 Ef -18978.648288Ha -20.4658780Ha 9.32E-07 3.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16062Ha -4.371eV Energy of Lowest Unoccupied Molecular Orbital: -0.11643Ha -3.168eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771291 18.335325 17.617064 -0.000050 0.000071 -0.000064 df S 12.778093 18.142726 21.085290 0.000263 -0.000047 0.000211 df Au 17.073837 21.355613 8.756723 0.000002 -0.000116 -0.000194 df S 15.086764 23.456905 5.192046 -0.000030 -0.000068 -0.000193 df Au 18.001926 24.472502 13.262396 -0.000118 0.000062 0.000067 df Au 22.417028 27.402137 14.381707 0.000146 -0.000020 -0.000022 df Au 12.883294 25.875886 12.188739 0.000056 -0.000156 -0.000063 df Au 14.520839 15.341719 13.105449 -0.000232 -0.000157 -0.000017 df Au 9.730864 17.686640 14.005629 0.000142 -0.000016 0.000100 df Au 15.876750 10.197282 12.094564 -0.000146 0.000113 -0.000022 df Au 23.250109 22.442449 13.354401 0.000132 0.000069 -0.000027 df Au 25.591246 19.987873 17.291204 0.000237 -0.000087 0.000144 df Au 21.459142 25.344362 9.431021 -0.000315 0.000257 -0.000153 df Au 27.977589 20.659003 12.442791 -0.000081 -0.000124 -0.000092 df Au 13.640723 20.893951 13.140933 0.000001 -0.000057 -0.000055 df S 6.786255 14.588263 15.519919 -0.000174 0.000159 0.000202 df S 31.729555 18.663415 10.872066 0.000174 0.000130 -0.000181 df Au 24.180224 16.890829 13.308981 0.000087 -0.000205 0.000073 df Au 19.872910 21.745542 17.737023 0.000215 -0.000000 0.000031 df S 21.140343 24.320293 21.318927 0.000023 -0.000032 0.000233 df Au 22.040378 19.388828 8.842163 0.000088 0.000224 -0.000026 df S 24.926793 20.206397 5.375658 -0.000077 -0.000058 -0.000229 df Au 24.468137 11.574181 14.266173 -0.000054 0.000083 0.000039 df S 20.204222 28.213423 6.080702 0.000135 0.000134 -0.000110 df S 21.190133 31.448280 16.010725 0.000232 0.000124 0.000186 df Au 19.777773 13.350496 13.196559 0.000188 0.000033 -0.000102 df S 28.552052 10.539161 15.934598 0.000052 -0.000265 0.000140 df Au 23.252780 13.591023 9.349830 0.000118 -0.000124 -0.000299 df S 26.459098 13.345456 6.071583 0.000087 -0.000294 -0.000177 df S 28.039795 18.065353 20.657116 0.000133 0.000163 0.000055 df Au 16.402886 12.432220 17.034231 0.000041 -0.000186 0.000190 df S 13.463674 11.184063 20.321270 0.000125 -0.000310 0.000016 df S 12.304469 7.987169 10.400135 0.000143 -0.000217 -0.000119 df S 12.792959 30.122522 10.613043 -0.000257 0.000015 -0.000121 df Au 20.783296 16.493356 17.700043 -0.000067 0.000015 0.000234 df S 22.304163 14.006262 21.240734 -0.000028 0.000059 0.000223 df Au 17.853791 16.078340 8.717548 0.000060 -0.000136 -0.000056 df S 17.183787 13.271679 5.156775 0.000039 0.000101 -0.000129 df Au 14.463653 24.147047 17.106285 -0.000181 0.000113 0.000303 df Au 12.200412 17.889892 9.153853 -0.000089 0.000022 -0.000209 df S 10.480597 15.347108 5.751589 -0.000225 0.000045 -0.000111 df S 14.775213 27.216560 20.503287 -0.000210 0.000086 -0.000004 df Au 10.180724 12.861320 17.823184 0.000191 0.000294 -0.000281 df Au 11.357757 11.727775 8.177973 0.000248 0.000290 0.000054 df Au 17.924697 29.301423 18.153062 0.000040 -0.000360 -0.000045 df Au 16.557607 29.161527 8.441989 0.000089 -0.000223 0.000154 df Au 28.300859 14.365602 18.203408 -0.000395 0.000261 -0.000121 df Au 29.052524 15.958326 8.569889 -0.000127 0.000222 0.000167 df Au 19.491497 10.072013 7.176250 -0.000257 0.000234 0.000049 df S 21.967492 6.783309 8.877540 -0.000057 -0.000337 0.000022 df Au 20.783077 7.110425 13.154367 -0.000088 0.000240 0.000027 df Au 21.100296 10.271992 19.175455 -0.000110 0.000060 -0.000383 df S 19.763855 6.407860 17.429273 0.000052 -0.000321 0.000148 df Au 26.462909 23.812815 7.454613 -0.000104 0.000007 0.000380 df S 27.988863 27.600139 9.218640 0.000220 0.000083 -0.000005 df Au 28.164486 26.436263 13.506394 -0.000352 -0.000107 -0.000231 df Au 25.046854 25.152230 19.398528 -0.000150 -0.000046 -0.000216 df S 29.135688 25.936285 17.825703 0.000223 0.000195 0.000104 df Au 11.123669 22.984986 7.122771 0.000126 -0.000099 0.000141 df S 7.003667 22.393308 8.695663 -0.000331 0.000128 -0.000180 df Au 7.742771 23.135044 13.023680 0.000183 -0.000209 0.000104 df Au 10.173625 21.097042 19.038993 0.000078 0.000162 -0.000121 df S 7.508771 24.222573 17.331820 -0.000309 -0.000080 0.000009 df Au 18.897792 18.899487 13.228052 0.000139 0.000046 0.000025 df C 7.057616 15.818265 6.058211 0.000250 -0.000076 0.000006 df C 13.432740 5.842492 7.917039 -0.000088 0.000178 0.000096 df C 4.823198 16.061960 17.972410 0.000259 -0.000018 -0.000028 df C 13.217121 7.750449 19.901092 -0.000033 0.000298 -0.000002 df C 4.276620 23.350916 18.239265 0.000263 -0.000124 -0.000101 df C 5.145496 25.131027 7.661975 0.000152 -0.000272 0.000153 df C 15.105714 20.995968 2.743356 0.000132 0.000115 0.000346 df C 14.357460 19.993262 23.561250 0.000060 -0.000075 -0.000331 df C 11.924766 29.146958 20.071353 0.000302 -0.000032 0.000006 df C 23.379079 32.315690 18.560467 -0.000135 -0.000154 -0.000100 df C 22.313735 30.928041 6.541522 -0.000158 -0.000218 -0.000061 df C 10.419813 30.315212 8.091768 0.000239 0.000059 0.000130 df C 22.828203 21.499554 2.932270 0.000027 -0.000125 0.000382 df C 31.320136 27.833918 8.282639 -0.000275 -0.000049 0.000088 df C 29.984147 29.135986 18.864803 -0.000178 -0.000130 -0.000155 df C 21.885142 21.942085 23.734476 -0.000097 0.000093 -0.000299 df C 31.148534 19.565847 20.326889 -0.000253 -0.000174 0.000009 df C 28.152486 8.116875 18.385420 -0.000062 0.000201 -0.000074 df C 27.756911 10.156356 6.479092 -0.000082 0.000277 -0.000008 df C 33.119005 20.697382 8.430448 -0.000074 -0.000226 0.000105 df C 19.397278 14.521261 2.790203 -0.000097 0.000041 0.000287 df C 20.507651 3.818030 7.826726 0.000040 0.000246 0.000102 df C 22.062617 4.027193 18.465400 -0.000116 0.000279 -0.000075 df C 19.816960 14.463558 23.618292 0.000135 0.000047 -0.000341 df H 6.104958 14.353338 4.941943 -0.000013 0.000074 0.000032 df H 6.617114 17.696578 5.301415 0.000050 -0.000150 0.000189 df H 6.462986 15.717585 8.037988 0.000270 -0.000113 -0.000197 df H 11.816456 5.317735 6.727761 0.000097 0.000174 -0.000021 df H 14.184657 4.151144 8.850232 -0.000170 0.000219 -0.000089 df H 14.901652 6.740651 6.764080 -0.000109 -0.000021 0.000162 df H 5.952888 17.296091 19.195073 -0.000082 -0.000131 -0.000131 df H 3.946667 14.556338 19.097373 0.000136 0.000043 0.000004 df H 3.347210 17.159423 17.015064 0.000105 -0.000092 0.000102 df H 14.938668 6.897630 20.678103 -0.000209 0.000196 -0.000132 df H 13.042298 7.250313 17.900284 -0.000037 0.000211 0.000213 df H 11.555769 7.092901 20.953397 0.000037 0.000025 -0.000061 df H 4.136711 23.489375 20.303397 0.000055 -0.000031 -0.000188 df H 3.805945 21.436705 17.624793 0.000078 0.000170 0.000054 df H 2.994135 24.718032 17.353600 0.000234 -0.000109 -0.000044 df H 3.250118 24.938337 8.480595 0.000187 -0.000060 0.000040 df H 5.028461 25.067987 5.593192 0.000029 -0.000167 0.000242 df H 6.003782 26.907900 8.272781 -0.000025 -0.000314 -0.000034 df H 14.480053 19.176608 3.505233 0.000192 0.000323 0.000259 df H 17.051017 20.850457 2.046266 -0.000064 0.000022 0.000266 df H 13.852313 21.597361 1.206167 0.000111 -0.000075 0.000257 df H 15.106869 21.771365 22.810897 -0.000014 -0.000368 -0.000228 df H 15.900650 18.821235 24.295572 -0.000101 0.000015 -0.000236 df H 12.986664 20.376369 25.068898 0.000103 0.000056 -0.000173 df H 12.154549 30.886832 21.175598 0.000085 -0.000149 -0.000129 df H 10.314145 28.052823 20.781312 0.000145 0.000092 -0.000103 df H 11.621947 29.602637 18.074731 0.000146 -0.000065 0.000131 df H 22.469381 33.763941 19.733423 0.000043 -0.000072 -0.000022 df H 25.080591 33.104189 17.676027 -0.000196 -0.000208 0.000067 df H 23.870247 30.668936 19.718838 -0.000192 0.000126 -0.000115 df H 22.462027 31.430135 8.543929 -0.000187 -0.000240 -0.000212 df H 21.559854 32.523551 5.451997 -0.000009 -0.000057 0.000056 df H 24.182049 30.391842 5.824096 -0.000232 0.000027 0.000092 df H 8.563367 30.495961 8.998284 0.000264 -0.000026 -0.000090 df H 10.470211 28.631567 6.884362 0.000139 0.000178 0.000124 df H 10.810360 32.009679 6.961262 0.000118 -0.000110 0.000147 df H 21.755219 19.906275 2.155469 0.000060 0.000048 0.000392 df H 23.996737 22.356179 1.449337 -0.000151 -0.000048 0.000159 df H 21.539853 22.911473 3.725150 0.000245 -0.000303 0.000283 df H 31.392028 28.046733 6.221200 -0.000024 -0.000041 0.000177 df H 32.386820 26.162289 8.859367 -0.000212 0.000159 0.000006 df H 32.107803 29.523809 9.189330 -0.000152 -0.000146 -0.000013 df H 28.583814 30.525886 18.253826 0.000122 -0.000216 0.000027 df H 31.834680 29.584798 18.043792 -0.000161 -0.000118 -0.000039 df H 30.112917 29.116426 20.933963 -0.000036 -0.000097 -0.000169 df H 20.077560 21.183803 24.406479 0.000057 0.000045 -0.000295 df H 22.880642 22.879384 25.292558 -0.000086 -0.000144 -0.000254 df H 23.051664 20.418754 22.957549 -0.000271 0.000231 -0.000270 df H 30.998108 21.490419 21.078649 -0.000001 -0.000223 -0.000083 df H 31.734992 19.641227 18.343502 -0.000240 -0.000123 0.000207 df H 32.509624 18.463748 21.437448 -0.000200 -0.000031 -0.000104 df H 27.980710 6.286456 17.425763 -0.000012 0.000261 0.000090 df H 26.469939 8.483527 19.538112 0.000184 0.000060 -0.000142 df H 29.845267 8.116242 19.584089 -0.000072 -0.000002 0.000057 df H 28.060563 9.716578 8.478948 0.000038 0.000255 -0.000186 df H 29.549997 10.057157 5.442535 -0.000170 0.000096 0.000019 df H 26.392392 8.818974 5.678214 0.000106 0.000224 0.000208 df H 34.197591 22.183929 9.393000 -0.000154 -0.000090 -0.000113 df H 31.654455 21.539544 7.230019 0.000058 -0.000233 0.000131 df H 34.402960 19.544233 7.280212 -0.000120 0.000028 0.000104 df H 21.255798 14.890987 3.623885 -0.000276 0.000030 0.000249 df H 18.572671 16.278702 2.064778 0.000088 -0.000037 0.000243 df H 19.569512 13.137635 1.255514 0.000079 0.000151 0.000203 df H 18.516103 3.726032 8.365625 0.000254 0.000095 0.000010 df H 21.555873 2.265570 8.714366 0.000001 0.000314 -0.000014 df H 20.695558 3.709366 5.764817 -0.000038 0.000095 0.000171 df H 23.988146 4.550208 17.931689 -0.000345 0.000074 0.000030 df H 21.542470 2.228982 17.573459 0.000041 0.000170 -0.000012 df H 21.918157 3.857505 20.526893 0.000012 -0.000006 -0.000181 df H 20.042920 16.381564 24.367876 0.000027 -0.000086 -0.000279 df H 20.100186 13.079832 25.136168 -0.000077 0.000081 -0.000199 df H 17.933883 14.234180 22.790136 0.000335 0.000129 -0.000255 df binding energy -20.8731337Ha -567.98711eV -13098.351kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0531310Ha Electrostatic = -1.1173862Ha Exchange-correlation = 7.3987169Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4072557Ha ===================== Total DFT-D energy = -18979.0555437Ha Total Energy Binding E Time Iter Ef -18979.055544Ha -20.8731337Ha 3.2m 14 Df binding energy extrapolated to T=0K -20.8731337 Ha -567.98711 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345808 9.702636 9.322549 2 S 6.761876 9.600717 11.157855 3 Au 9.035085 11.300904 4.633858 4 S 7.983572 12.412859 2.747513 5 Au 9.526209 12.950290 7.018158 6 Au 11.862581 14.500586 7.610471 7 Au 6.817546 13.692929 6.450003 8 Au 7.684097 8.118488 6.935105 9 Au 5.149351 9.359367 7.411460 10 Au 8.401614 5.396169 6.400168 11 Au 12.303428 11.876032 7.066845 12 Au 13.542304 10.577127 9.150111 13 Au 11.355689 13.411659 4.990681 14 Au 14.805102 10.932273 6.584442 15 Au 7.218360 11.056603 6.953882 16 S 3.591131 7.719776 8.212788 17 S 16.790558 9.876254 5.753250 18 Au 12.795624 8.938242 7.042810 19 Au 10.516291 11.507245 9.386029 20 S 11.186988 12.869745 11.281490 21 Au 11.663266 10.260126 4.679071 22 S 13.190691 10.692765 2.844676 23 Au 12.947981 6.124793 7.549333 24 S 10.691614 14.929901 3.217769 25 S 11.213336 16.641713 8.472511 26 Au 10.465947 7.064778 6.983318 27 S 15.109095 5.577084 8.432226 28 Au 12.304841 7.192060 4.947717 29 S 14.001552 7.062111 3.212943 30 S 14.838021 9.559773 10.931275 31 Au 8.680033 6.578848 9.014127 32 S 7.124670 5.918351 10.753553 33 S 6.511244 4.226628 5.503515 34 S 6.769742 15.940152 5.616180 35 Au 10.998047 8.727908 9.366460 36 S 11.802855 7.411795 11.240113 37 Au 9.447819 8.508291 4.613128 38 S 9.093269 7.023070 2.728848 39 Au 7.653835 12.778067 9.052256 40 Au 6.456180 9.466923 4.844010 41 S 5.546093 8.121340 3.043610 42 S 7.818706 14.402383 10.849872 43 Au 5.387407 6.805917 9.431623 44 Au 6.010266 6.206071 4.327597 45 Au 9.485341 15.505645 9.606187 46 Au 8.761908 15.431616 4.467308 47 Au 14.976169 7.601949 9.632829 48 Au 15.373934 8.444783 4.534990 49 Au 10.314456 5.329880 3.797508 50 S 11.624696 3.589572 4.697792 51 Au 10.997931 3.762675 6.960991 52 Au 11.165796 5.435704 10.147214 53 S 10.458582 3.390894 9.223174 54 Au 14.003568 12.601199 3.944812 55 S 14.811068 14.605364 4.878294 56 Au 14.904004 13.989468 7.147276 57 Au 13.254224 13.309987 10.265259 58 S 15.417942 13.724891 9.432956 59 Au 5.886392 12.163131 3.769208 60 S 3.706181 11.850028 4.601547 61 Au 4.097298 12.242538 6.891835 62 Au 5.383650 11.164074 10.075001 63 S 3.973471 12.818034 9.171604 64 Au 10.000281 10.001178 6.999984 65 C 3.734730 8.370666 3.205867 66 C 7.108300 3.091714 4.189517 67 C 2.552327 8.499623 9.510590 68 C 6.994199 4.101361 10.531204 69 C 2.263090 12.356772 9.651803 70 C 2.722879 13.298767 4.054543 71 C 7.993600 11.110588 1.451722 72 C 7.597641 10.579979 12.468077 73 C 6.310315 15.423906 10.621302 74 C 12.371676 17.100727 9.821776 75 C 11.807920 16.366414 3.461624 76 C 5.513927 16.042119 4.281979 77 C 12.080165 11.377074 1.551690 78 C 16.573902 14.729075 4.382984 79 C 15.866927 15.418100 9.982824 80 C 11.581118 11.611251 12.559744 81 C 16.483094 10.353800 10.756526 82 C 14.897654 4.295265 9.729146 83 C 14.688325 5.374512 3.428588 84 C 17.525822 10.952583 4.461201 85 C 10.264598 7.684321 1.476512 86 C 10.852182 2.020414 4.141725 87 C 11.675034 2.131099 9.771469 88 C 10.486683 7.653785 12.498262 89 H 3.230604 7.595459 2.615164 90 H 3.501626 9.364626 2.805388 91 H 3.420065 8.317388 4.253520 92 H 6.252999 2.814024 3.560178 93 H 7.506197 2.196691 4.683341 94 H 7.885615 3.566999 3.579397 95 H 3.150132 9.152697 10.157595 96 H 2.088486 7.702882 10.105894 97 H 1.771267 9.080376 9.003984 98 H 7.905203 3.650069 10.942381 99 H 6.901687 3.836701 9.472422 100 H 6.115050 3.753402 11.088060 101 H 2.189053 12.430042 10.744095 102 H 2.014019 11.343816 9.326639 103 H 1.584428 13.080219 9.183129 104 H 1.719888 13.196800 4.487738 105 H 2.660947 13.265408 2.959790 106 H 3.177065 14.239048 4.377767 107 H 7.662514 10.147824 1.854889 108 H 9.023009 11.033587 1.082837 109 H 7.330328 11.428831 0.638276 110 H 7.994211 11.520910 12.071007 111 H 8.414261 9.959768 12.856663 112 H 6.872246 10.782710 13.265890 113 H 6.431910 16.344607 11.205644 114 H 5.458010 14.844915 10.996997 115 H 6.150069 15.665041 9.564736 116 H 11.890285 17.867108 10.442478 117 H 13.272077 17.517982 9.353751 118 H 12.631591 16.229302 10.434760 119 H 11.886393 16.632111 4.521252 120 H 11.408984 17.210722 2.885072 121 H 12.796589 16.082670 3.081979 122 H 4.531539 16.137768 4.761687 123 H 5.540597 15.151173 3.643048 124 H 5.720596 16.938793 3.683741 125 H 11.512366 10.533947 1.140625 126 H 12.698526 11.830380 0.766956 127 H 11.398399 12.124229 1.971264 128 H 16.611946 14.841692 3.292117 129 H 17.138367 13.844487 4.688175 130 H 16.990718 15.623327 4.862784 131 H 15.125903 16.153603 9.659509 132 H 16.846187 15.655601 9.548364 133 H 15.935069 15.407749 11.077776 134 H 10.624587 11.209986 12.915353 135 H 12.107914 12.107249 13.384245 136 H 12.198415 10.805139 12.148612 137 H 16.403492 11.372240 11.154341 138 H 16.793435 10.393690 9.706963 139 H 17.203352 9.770595 11.344209 140 H 14.806754 3.326649 9.221317 141 H 14.007288 4.489289 10.339124 142 H 15.793435 4.294930 10.363454 143 H 14.849011 5.141792 4.486866 144 H 15.637185 5.322018 2.880065 145 H 13.966252 4.666800 3.004781 146 H 18.096586 11.739229 4.970562 147 H 16.750816 11.398236 3.825962 148 H 18.205262 10.342363 3.852522 149 H 11.248084 7.879971 1.917677 150 H 9.828234 8.614318 1.092633 151 H 10.355740 6.952137 0.664390 152 H 9.798300 1.971731 4.426898 153 H 11.406877 1.198888 4.611444 154 H 10.951617 1.962912 3.050610 155 H 12.693980 2.407866 9.489041 156 H 11.399784 1.179526 9.299474 157 H 11.598589 2.041304 10.862364 158 H 10.606256 8.668750 12.894924 159 H 10.636560 6.921549 13.301487 160 H 9.490202 7.532404 12.060020 ---------------------------------------------------------------------- Energy is -20.873133697 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -18979.0555437 -0.0000166 0.000395 0.003003 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648310Ha -20.4659000Ha 1.55E-02 3.2m 1 Ef -18978.640510Ha -20.4581000Ha 1.21E-02 3.2m 2 Ef -18978.649004Ha -20.4665938Ha 2.43E-03 3.2m 3 Ef -18978.648388Ha -20.4659783Ha 1.17E-03 3.3m 4 Ef -18978.648306Ha -20.4658960Ha 8.36E-04 3.3m 5 Ef -18978.648266Ha -20.4658558Ha 5.61E-04 3.3m 6 Ef -18978.648260Ha -20.4658497Ha 9.07E-05 3.3m 7 Ef -18978.648279Ha -20.4658694Ha 3.91E-05 3.3m 8 Ef -18978.648284Ha -20.4658738Ha 1.74E-05 3.4m 9 Ef -18978.648285Ha -20.4658750Ha 1.06E-05 3.4m 10 Ef -18978.648286Ha -20.4658764Ha 4.61E-06 3.4m 11 Ef -18978.648287Ha -20.4658773Ha 1.93E-06 3.4m 12 Ef -18978.648288Ha -20.4658777Ha 9.27E-07 3.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16059Ha -4.370eV Energy of Lowest Unoccupied Molecular Orbital: -0.11644Ha -3.169eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770687 18.334512 17.617640 -0.000135 0.000034 -0.000059 df S 12.779580 18.143803 21.085806 0.000469 0.000036 0.000230 df Au 17.073487 21.357388 8.758716 -0.000022 -0.000005 -0.000087 df S 15.086719 23.454414 5.191548 -0.000035 -0.000271 -0.000244 df Au 18.003079 24.471622 13.261961 -0.000063 -0.000001 0.000063 df Au 22.416549 27.402260 14.382435 0.000113 0.000063 0.000009 df Au 12.883990 25.876166 12.188205 0.000050 -0.000104 -0.000066 df Au 14.522866 15.343372 13.105743 -0.000140 -0.000093 0.000010 df Au 9.730484 17.686182 14.004843 0.000131 0.000008 0.000058 df Au 15.876872 10.196821 12.093693 -0.000146 0.000055 -0.000050 df Au 23.247987 22.441031 13.354631 -0.000018 -0.000032 -0.000026 df Au 25.590695 19.987349 17.291358 0.000210 -0.000143 0.000166 df Au 21.459938 25.344076 9.430483 -0.000374 0.000295 -0.000261 df Au 27.978077 20.660185 12.442612 0.000039 -0.000143 -0.000121 df Au 13.641155 20.893585 13.141447 0.000076 -0.000105 -0.000044 df S 6.785420 14.587948 15.520486 -0.000291 0.000198 0.000280 df S 31.729240 18.664499 10.870946 0.000213 0.000237 -0.000291 df Au 24.179001 16.892592 13.308280 0.000015 -0.000132 0.000054 df Au 19.871066 21.746032 17.736223 0.000157 0.000063 -0.000042 df S 21.140699 24.317468 21.319239 0.000024 -0.000254 0.000287 df Au 22.040824 19.386693 8.842709 0.000191 0.000125 0.000038 df S 24.924135 20.207563 5.375486 -0.000288 0.000029 -0.000217 df Au 24.468054 11.574636 14.267099 0.000054 0.000032 0.000066 df S 20.205875 28.213727 6.083037 0.000305 0.000157 0.000038 df S 21.190947 31.448611 16.011320 0.000327 0.000164 0.000283 df Au 19.776483 13.351145 13.197284 0.000083 0.000112 -0.000062 df S 28.551112 10.538392 15.934782 -0.000027 -0.000341 0.000182 df Au 23.253154 13.590829 9.351402 0.000134 -0.000077 -0.000266 df S 26.459241 13.344282 6.072717 0.000121 -0.000377 -0.000138 df S 28.041181 18.065992 20.655612 0.000226 0.000289 -0.000033 df Au 16.401806 12.432672 17.034728 -0.000054 -0.000141 0.000276 df S 13.464528 11.183065 20.319790 0.000249 -0.000384 -0.000152 df S 12.305006 7.986416 10.399317 0.000208 -0.000302 -0.000227 df S 12.791985 30.122531 10.611777 -0.000365 0.000007 -0.000222 df Au 20.784485 16.492814 17.697781 0.000015 -0.000029 0.000134 df S 22.301559 14.007316 21.240938 -0.000240 0.000140 0.000230 df Au 17.853003 16.078272 8.717544 0.000026 -0.000202 -0.000055 df S 17.185842 13.273083 5.156782 0.000176 0.000324 -0.000176 df Au 14.464505 24.148127 17.105475 -0.000109 0.000157 0.000311 df Au 12.200288 17.889853 9.153863 -0.000107 -0.000069 -0.000321 df S 10.479757 15.348470 5.754239 -0.000319 0.000221 0.000070 df S 14.774165 27.216586 20.502338 -0.000342 0.000057 -0.000075 df Au 10.178457 12.859424 17.824981 0.000150 0.000252 -0.000226 df Au 11.355565 11.726295 8.177040 0.000196 0.000263 0.000031 df Au 17.923633 29.303825 18.153708 -0.000002 -0.000317 -0.000044 df Au 16.557128 29.163159 8.440782 0.000071 -0.000195 0.000140 df Au 28.303862 14.364253 18.204887 -0.000338 0.000220 -0.000086 df Au 29.053949 15.956972 8.569286 -0.000122 0.000158 0.000153 df Au 19.492617 10.071076 7.175466 -0.000210 0.000149 0.000070 df S 21.967092 6.781787 8.877108 -0.000143 -0.000418 -0.000004 df Au 20.783695 7.108769 13.153860 -0.000098 0.000191 0.000019 df Au 21.101288 10.270713 19.178154 -0.000052 0.000002 -0.000306 df S 19.765766 6.407945 17.428911 0.000153 -0.000348 0.000119 df Au 26.464433 23.813481 7.452144 -0.000028 0.000014 0.000324 df S 27.990595 27.599443 9.218563 0.000375 0.000074 -0.000040 df Au 28.166919 26.437358 13.506750 -0.000287 -0.000081 -0.000204 df Au 25.047462 25.152880 19.400291 -0.000121 0.000006 -0.000185 df S 29.135745 25.937614 17.826288 0.000229 0.000316 0.000097 df Au 11.123125 22.986016 7.121925 0.000076 -0.000061 0.000158 df S 7.003796 22.395185 8.695239 -0.000330 0.000229 -0.000223 df Au 7.741669 23.136649 13.023600 0.000162 -0.000202 0.000083 df Au 10.171855 21.096027 19.039366 -0.000014 0.000081 -0.000111 df S 7.507380 24.222992 17.332379 -0.000479 -0.000044 0.000048 df Au 18.896894 18.899211 13.228123 0.000126 0.000037 0.000037 df C 7.057259 15.818736 6.058289 0.000479 -0.000135 -0.000062 df C 13.433332 5.841891 7.917356 -0.000141 0.000341 0.000277 df C 4.822745 16.062151 17.971927 0.000283 -0.000153 -0.000236 df C 13.217816 7.749870 19.901145 -0.000045 0.000532 0.000070 df C 4.275884 23.351497 18.239735 0.000423 0.000035 -0.000135 df C 5.145238 25.131899 7.661300 0.000262 -0.000444 0.000190 df C 15.105116 20.995606 2.741743 0.000082 0.000325 0.000420 df C 14.357287 19.993667 23.562641 -0.000127 -0.000236 -0.000362 df C 11.924146 29.146633 20.071659 0.000457 -0.000258 0.000022 df C 23.379887 32.315890 18.560168 -0.000287 -0.000150 -0.000263 df C 22.314377 30.928416 6.541877 -0.000369 -0.000370 -0.000111 df C 10.418609 30.314790 8.091629 0.000339 -0.000025 0.000272 df C 22.827974 21.500034 2.930414 0.000253 -0.000199 0.000399 df C 31.320783 27.834077 8.282343 -0.000504 -0.000056 0.000149 df C 29.984718 29.136510 18.865492 -0.000116 -0.000364 -0.000142 df C 21.885658 21.941807 23.736167 -0.000141 0.000262 -0.000378 df C 31.149137 19.566523 20.326919 -0.000476 -0.000269 0.000059 df C 28.152142 8.116250 18.384842 0.000043 0.000353 -0.000241 df C 27.756699 10.155485 6.479035 -0.000149 0.000493 -0.000031 df C 33.119013 20.698294 8.430476 -0.000198 -0.000272 0.000283 df C 19.397317 14.520941 2.788784 -0.000267 -0.000088 0.000389 df C 20.507487 3.817009 7.826353 0.000150 0.000392 0.000137 df C 22.062859 4.026708 18.465453 -0.000334 0.000346 -0.000144 df C 19.816468 14.463370 23.619811 0.000349 -0.000030 -0.000410 df H 6.104890 14.352980 4.941906 -0.000108 -0.000050 -0.000052 df H 6.617294 17.697175 5.299859 0.000058 0.000028 0.000070 df H 6.461924 15.717984 8.038482 0.000263 -0.000178 0.000017 df H 11.816204 5.316912 6.728435 -0.000055 0.000158 -0.000094 df H 14.185305 4.149902 8.851060 -0.000121 -0.000007 0.000061 df H 14.901594 6.741164 6.763296 0.000006 0.000148 0.000037 df H 5.953301 17.296104 19.195472 0.000111 0.000003 0.000046 df H 3.946102 14.556126 19.096831 0.000118 -0.000055 0.000043 df H 3.346508 17.159624 17.014048 -0.000007 -0.000044 0.000001 df H 14.939713 6.896800 20.679068 0.000003 0.000111 -0.000006 df H 13.042274 7.249551 17.899821 -0.000102 0.000211 0.000005 df H 11.555700 7.092660 20.953388 -0.000105 -0.000027 -0.000003 df H 4.136864 23.489702 20.304573 0.000103 -0.000006 0.000037 df H 3.806175 21.436512 17.624403 0.000084 -0.000082 -0.000067 df H 2.993057 24.718765 17.353730 0.000161 0.000005 -0.000143 df H 3.249404 24.938563 8.480378 -0.000009 -0.000104 0.000152 df H 5.028508 25.068869 5.591809 0.000030 -0.000199 -0.000002 df H 6.003927 26.908914 8.273116 0.000107 -0.000165 0.000075 df H 14.478592 19.175747 3.503552 0.000079 0.000161 0.000398 df H 17.051288 20.850846 2.044647 0.000195 0.000061 0.000196 df H 13.851444 21.598011 1.204487 -0.000001 -0.000023 0.000125 df H 15.106097 21.773143 22.812469 0.000042 -0.000101 -0.000374 df H 15.900766 18.820553 24.296756 0.000070 -0.000199 -0.000167 df H 12.985622 20.376060 25.070242 0.000001 0.000097 -0.000079 df H 12.153669 30.887459 21.175896 0.000093 0.000080 -0.000028 df H 10.313519 28.052098 20.782154 0.000058 -0.000002 -0.000023 df H 11.621481 29.602985 18.074680 0.000180 -0.000007 -0.000026 df H 22.468926 33.763837 19.733042 -0.000052 -0.000019 0.000010 df H 25.081440 33.105856 17.675283 -0.000002 -0.000071 -0.000080 df H 23.870775 30.668566 19.719290 -0.000193 -0.000104 0.000045 df H 22.462715 31.431488 8.544638 -0.000232 -0.000199 -0.000013 df H 21.560001 32.524021 5.451860 -0.000069 0.000087 -0.000019 df H 24.182900 30.391420 5.823376 -0.000026 -0.000084 -0.000035 df H 8.562125 30.496435 8.999417 0.000082 0.000039 0.000075 df H 10.470043 28.630742 6.883946 0.000238 0.000026 0.000020 df H 10.809708 32.009733 6.960892 0.000195 0.000055 0.000055 df H 21.755343 19.905793 2.153072 -0.000046 -0.000193 0.000310 df H 23.998093 22.356746 1.448206 -0.000058 0.000028 0.000067 df H 21.539449 22.912920 3.723257 0.000143 -0.000115 0.000439 df H 31.391828 28.046998 6.220255 -0.000071 -0.000019 -0.000040 df H 32.387246 26.161738 8.859415 -0.000172 -0.000033 0.000099 df H 32.108398 29.524529 9.189435 -0.000105 0.000030 0.000099 df H 28.583405 30.526237 18.253586 -0.000103 -0.000081 -0.000100 df H 31.835600 29.585133 18.043806 0.000001 -0.000104 -0.000151 df H 30.112980 29.116538 20.935219 -0.000048 -0.000143 0.000029 df H 20.077028 21.184085 24.408028 -0.000190 0.000016 -0.000264 df H 22.881377 22.880561 25.294127 0.000046 -0.000030 -0.000094 df H 23.053182 20.418421 22.959236 -0.000124 0.000134 -0.000410 df H 30.997799 21.491448 21.079268 -0.000059 -0.000039 0.000019 df H 31.736055 19.641549 18.343081 -0.000213 -0.000176 0.000018 df H 32.510795 18.464195 21.437728 -0.000053 -0.000149 -0.000012 df H 27.981368 6.285096 17.424929 0.000022 0.000059 -0.000045 df H 26.469657 8.483544 19.538829 0.000005 0.000177 0.000035 df H 29.845304 8.116408 19.583325 -0.000022 0.000024 0.000091 df H 28.060403 9.715464 8.479440 0.000095 0.000270 0.000021 df H 29.550665 10.056687 5.442867 -0.000008 0.000095 -0.000059 df H 26.391896 8.818154 5.676632 -0.000073 0.000088 0.000068 df H 34.198820 22.184037 9.394106 -0.000019 -0.000003 0.000018 df H 31.654017 21.540412 7.229584 -0.000126 -0.000217 0.000021 df H 34.403237 19.544362 7.280191 0.000008 -0.000105 0.000019 df H 21.256721 14.889930 3.622244 -0.000110 -0.000013 0.000381 df H 18.571500 16.278690 2.063405 -0.000088 0.000164 0.000184 df H 19.569224 13.136435 1.254086 0.000130 0.000015 0.000068 df H 18.515267 3.725984 8.365599 0.000019 0.000142 0.000112 df H 21.555969 2.264137 8.714545 0.000139 0.000162 0.000109 df H 20.696073 3.709284 5.763872 0.000014 0.000149 -0.000033 df H 23.989129 4.549619 17.931662 -0.000140 0.000173 -0.000045 df H 21.542135 2.228194 17.573647 -0.000003 0.000069 -0.000069 df H 21.917990 3.857697 20.527499 -0.000016 0.000000 -0.000003 df H 20.043525 16.382022 24.369503 0.000140 0.000166 -0.000206 df H 20.100689 13.078962 25.137589 -0.000071 -0.000055 -0.000073 df H 17.932704 14.232699 22.791766 0.000142 0.000024 -0.000408 df binding energy -20.8731664Ha -567.98800eV -13098.371kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0481456Ha Electrostatic = -1.1206989Ha Exchange-correlation = 7.3970445Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4072887Ha ===================== Total DFT-D energy = -18979.0555764Ha Total Energy Binding E Time Iter Ef -18979.055576Ha -20.8731664Ha 3.6m 14 Df binding energy extrapolated to T=0K -20.8731664 Ha -567.98800 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345488 9.702206 9.322854 2 S 6.762662 9.601287 11.158128 3 Au 9.034900 11.301843 4.634913 4 S 7.983548 12.411541 2.747249 5 Au 9.526819 12.949825 7.017927 6 Au 11.862327 14.500652 7.610857 7 Au 6.817914 13.693078 6.449720 8 Au 7.685170 8.119363 6.935260 9 Au 5.149150 9.359124 7.411044 10 Au 8.401679 5.395925 6.399707 11 Au 12.302305 11.875282 7.066966 12 Au 13.542013 10.576849 9.150193 13 Au 11.356110 13.411507 4.990397 14 Au 14.805361 10.932899 6.584347 15 Au 7.218589 11.056409 6.954154 16 S 3.590690 7.719610 8.213088 17 S 16.790391 9.876827 5.752657 18 Au 12.794976 8.939175 7.042439 19 Au 10.515315 11.507505 9.385605 20 S 11.187176 12.868250 11.281655 21 Au 11.663502 10.258996 4.679360 22 S 13.189284 10.693382 2.844585 23 Au 12.947936 6.125034 7.549824 24 S 10.692489 14.930061 3.219005 25 S 11.213766 16.641888 8.472825 26 Au 10.465264 7.065122 6.983702 27 S 15.108598 5.576677 8.432324 28 Au 12.305039 7.191957 4.948549 29 S 14.001627 7.061490 3.213544 30 S 14.838754 9.560111 10.930479 31 Au 8.679462 6.579087 9.014390 32 S 7.125121 5.917823 10.752770 33 S 6.511529 4.226229 5.503082 34 S 6.769227 15.940157 5.615511 35 Au 10.998676 8.727621 9.365262 36 S 11.801477 7.412352 11.240220 37 Au 9.447402 8.508255 4.613125 38 S 9.094356 7.023813 2.728851 39 Au 7.654286 12.778639 9.051828 40 Au 6.456114 9.466902 4.844016 41 S 5.545648 8.122061 3.045012 42 S 7.818151 14.402397 10.849370 43 Au 5.386207 6.804914 9.432574 44 Au 6.009106 6.205288 4.327103 45 Au 9.484778 15.506916 9.606529 46 Au 8.761655 15.432479 4.466670 47 Au 14.977759 7.601235 9.633611 48 Au 15.374688 8.444066 4.534671 49 Au 10.315049 5.329384 3.797093 50 S 11.624485 3.588767 4.697563 51 Au 10.998258 3.761798 6.960723 52 Au 11.166321 5.435027 10.148642 53 S 10.459593 3.390939 9.222982 54 Au 14.004375 12.601551 3.943505 55 S 14.811985 14.604996 4.878253 56 Au 14.905291 13.990048 7.147465 57 Au 13.254546 13.310331 10.266192 58 S 15.417972 13.725594 9.433265 59 Au 5.886104 12.163676 3.768760 60 S 3.706249 11.851022 4.601322 61 Au 4.096715 12.243387 6.891792 62 Au 5.382714 11.163537 10.075199 63 S 3.972735 12.818255 9.171900 64 Au 9.999806 10.001032 7.000021 65 C 3.734541 8.370914 3.205908 66 C 7.108613 3.091396 4.189684 67 C 2.552087 8.499724 9.510334 68 C 6.994567 4.101054 10.531232 69 C 2.262700 12.357080 9.652052 70 C 2.722743 13.299228 4.054185 71 C 7.993283 11.110396 1.450868 72 C 7.597549 10.580193 12.468813 73 C 6.309987 15.423734 10.621464 74 C 12.372104 17.100833 9.821618 75 C 11.808260 16.366613 3.461812 76 C 5.513291 16.041896 4.281906 77 C 12.080043 11.377328 1.550708 78 C 16.574244 14.729159 4.382827 79 C 15.867229 15.418377 9.983189 80 C 11.581392 11.611104 12.560639 81 C 16.483413 10.354158 10.756542 82 C 14.897472 4.294935 9.728840 83 C 14.688213 5.374051 3.428558 84 C 17.525827 10.953066 4.461216 85 C 10.264618 7.684151 1.475761 86 C 10.852095 2.019874 4.141528 87 C 11.675162 2.130842 9.771497 88 C 10.486423 7.653686 12.499066 89 H 3.230569 7.595270 2.615144 90 H 3.501721 9.364942 2.804564 91 H 3.419503 8.317599 4.253781 92 H 6.252866 2.813588 3.560534 93 H 7.506540 2.196034 4.683779 94 H 7.885584 3.567270 3.578982 95 H 3.150351 9.152704 10.157806 96 H 2.088187 7.702770 10.105608 97 H 1.770896 9.080482 9.003446 98 H 7.905756 3.649629 10.942892 99 H 6.901674 3.836297 9.472177 100 H 6.115013 3.753274 11.088055 101 H 2.189134 12.430215 10.744717 102 H 2.014141 11.343713 9.326432 103 H 1.583858 13.080607 9.183199 104 H 1.719510 13.196919 4.487623 105 H 2.660972 13.265874 2.959058 106 H 3.177141 14.239584 4.377945 107 H 7.661741 10.147369 1.854000 108 H 9.023153 11.033792 1.081981 109 H 7.329868 11.429175 0.637387 110 H 7.993802 11.521851 12.071839 111 H 8.414323 9.959408 12.857290 112 H 6.871695 10.782546 13.266601 113 H 6.431445 16.344939 11.205802 114 H 5.457679 14.844531 10.997442 115 H 6.149823 15.665225 9.564709 116 H 11.890044 17.867053 10.442276 117 H 13.272526 17.518865 9.353357 118 H 12.631870 16.229106 10.434999 119 H 11.886757 16.632827 4.521628 120 H 11.409061 17.210971 2.885000 121 H 12.797040 16.082447 3.081598 122 H 4.530881 16.138018 4.762286 123 H 5.540508 15.150736 3.642827 124 H 5.720251 16.938821 3.683546 125 H 11.512432 10.533692 1.139357 126 H 12.699244 11.830680 0.766357 127 H 11.398185 12.124995 1.970263 128 H 16.611840 14.841832 3.291617 129 H 17.138593 13.844195 4.688200 130 H 16.991032 15.623708 4.862839 131 H 15.125687 16.153789 9.659382 132 H 16.846674 15.655778 9.548371 133 H 15.935103 15.407808 11.078441 134 H 10.624306 11.210135 12.916172 135 H 12.108303 12.107872 13.385076 136 H 12.199219 10.804963 12.149504 137 H 16.403329 11.372784 11.154668 138 H 16.793997 10.393860 9.706740 139 H 17.203972 9.770831 11.344357 140 H 14.807102 3.325930 9.220875 141 H 14.007139 4.489298 10.339503 142 H 15.793455 4.295018 10.363049 143 H 14.848926 5.141202 4.487126 144 H 15.637538 5.321770 2.880241 145 H 13.965990 4.666366 3.003945 146 H 18.097236 11.739287 4.971147 147 H 16.750584 11.398695 3.825731 148 H 18.205409 10.342431 3.852511 149 H 11.248572 7.879412 1.916809 150 H 9.827615 8.614312 1.091907 151 H 10.355587 6.951502 0.663634 152 H 9.797857 1.971706 4.426885 153 H 11.406927 1.198130 4.611539 154 H 10.951890 1.962868 3.050110 155 H 12.694500 2.407555 9.489027 156 H 11.399607 1.179110 9.299573 157 H 11.598501 2.041406 10.862685 158 H 10.606576 8.668993 12.895786 159 H 10.636827 6.921089 13.302239 160 H 9.489578 7.531620 12.060883 ---------------------------------------------------------------------- Energy is -20.873166372 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -18979.0555764 -0.0000327 0.000532 0.003596 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648273Ha -20.4658634Ha 1.55E-02 3.6m 1 Ef -18978.640495Ha -20.4580852Ha 1.21E-02 3.6m 2 Ef -18978.648975Ha -20.4665647Ha 2.42E-03 3.7m 3 Ef -18978.648368Ha -20.4659583Ha 1.17E-03 3.7m 4 Ef -18978.648286Ha -20.4658764Ha 8.37E-04 3.7m 5 Ef -18978.648246Ha -20.4658363Ha 5.61E-04 3.7m 6 Ef -18978.648241Ha -20.4658305Ha 9.08E-05 3.7m 7 Ef -18978.648260Ha -20.4658501Ha 3.91E-05 3.8m 8 Ef -18978.648265Ha -20.4658546Ha 1.74E-05 3.8m 9 Ef -18978.648266Ha -20.4658557Ha 1.06E-05 3.8m 10 Ef -18978.648267Ha -20.4658572Ha 4.40E-06 3.8m 11 Ef -18978.648268Ha -20.4658580Ha 1.91E-06 3.8m 12 Ef -18978.648268Ha -20.4658584Ha 9.29E-07 3.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16055Ha -4.369eV Energy of Lowest Unoccupied Molecular Orbital: -0.11646Ha -3.169eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770265 18.333622 17.618323 -0.000189 0.000001 -0.000066 df S 12.780430 18.144867 21.086019 0.000531 0.000068 0.000109 df Au 17.073157 21.359225 8.760897 -0.000032 0.000096 0.000038 df S 15.086725 23.452234 5.191375 -0.000035 -0.000337 -0.000160 df Au 18.004359 24.470718 13.261422 -0.000001 -0.000065 0.000053 df Au 22.416076 27.402075 14.383238 0.000080 0.000118 0.000031 df Au 12.884814 25.876285 12.187580 0.000047 -0.000078 -0.000061 df Au 14.525159 15.345214 13.106028 -0.000030 -0.000025 0.000036 df Au 9.730032 17.685717 14.004041 0.000111 0.000029 0.000016 df Au 15.877296 10.196494 12.092753 -0.000107 0.000023 -0.000064 df Au 23.245828 22.439618 13.354908 -0.000161 -0.000117 -0.000027 df Au 25.589925 19.986938 17.291318 0.000162 -0.000183 0.000150 df Au 21.461110 25.343583 9.430258 -0.000417 0.000308 -0.000322 df Au 27.978407 20.661708 12.442563 0.000135 -0.000146 -0.000138 df Au 13.641485 20.893362 13.142044 0.000154 -0.000134 -0.000036 df S 6.784976 14.587339 15.520672 -0.000298 0.000170 0.000234 df S 31.728610 18.665284 10.870203 0.000186 0.000231 -0.000270 df Au 24.177719 16.894604 13.307477 -0.000054 -0.000046 0.000034 df Au 19.868934 21.746441 17.735464 0.000087 0.000119 -0.000116 df S 21.141036 24.314914 21.319158 -0.000011 -0.000347 0.000205 df Au 22.041001 19.384311 8.843213 0.000265 0.000011 0.000114 df S 24.921807 20.208734 5.375608 -0.000359 0.000079 -0.000068 df Au 24.467747 11.575185 14.268071 0.000146 -0.000020 0.000085 df S 20.207145 28.213833 6.085394 0.000341 0.000071 0.000146 df S 21.191320 31.448717 16.011538 0.000278 0.000144 0.000263 df Au 19.775035 13.351648 13.198120 -0.000051 0.000171 -0.000007 df S 28.550184 10.538082 15.934717 -0.000085 -0.000264 0.000133 df Au 23.253499 13.590596 9.353313 0.000153 -0.000029 -0.000220 df S 26.459218 13.343606 6.074091 0.000103 -0.000264 -0.000091 df S 28.042300 18.066232 20.654109 0.000164 0.000323 -0.000089 df Au 16.400698 12.433141 17.034929 -0.000127 -0.000086 0.000309 df S 13.465039 11.182569 20.318487 0.000326 -0.000255 -0.000290 df S 12.305263 7.986067 10.398788 0.000188 -0.000250 -0.000234 df S 12.791501 30.122532 10.610788 -0.000320 -0.000012 -0.000201 df Au 20.785686 16.492297 17.695254 0.000088 -0.000062 0.000015 df S 22.299212 14.008197 21.240829 -0.000324 0.000161 0.000099 df Au 17.852152 16.078502 8.717617 0.000001 -0.000228 -0.000025 df S 17.187715 13.274059 5.157028 0.000200 0.000467 -0.000131 df Au 14.465384 24.149301 17.104339 -0.000040 0.000187 0.000282 df Au 12.200160 17.889895 9.154270 -0.000114 -0.000146 -0.000393 df S 10.479335 15.349552 5.756866 -0.000245 0.000350 0.000208 df S 14.773568 27.216543 20.501471 -0.000328 -0.000055 -0.000110 df Au 10.175897 12.857093 17.827164 0.000128 0.000187 -0.000145 df Au 11.353018 11.724383 8.176030 0.000141 0.000198 0.000020 df Au 17.922538 29.306766 18.154445 -0.000026 -0.000247 -0.000055 df Au 16.556529 29.165132 8.439336 0.000040 -0.000159 0.000122 df Au 28.307458 14.362538 18.206536 -0.000264 0.000142 -0.000062 df Au 29.055599 15.955348 8.568438 -0.000130 0.000066 0.000108 df Au 19.494082 10.069897 7.174548 -0.000130 0.000019 0.000104 df S 21.966886 6.780811 8.876655 -0.000185 -0.000285 -0.000001 df Au 20.784479 7.106780 13.153304 -0.000109 0.000119 0.000016 df Au 21.102385 10.269388 19.181383 0.000019 -0.000039 -0.000193 df S 19.767526 6.408525 17.428364 0.000133 -0.000232 0.000030 df Au 26.466044 23.814151 7.449124 0.000042 -0.000004 0.000233 df S 27.991855 27.598621 9.218540 0.000335 0.000055 -0.000053 df Au 28.169849 26.438607 13.507420 -0.000192 -0.000053 -0.000114 df Au 25.048267 25.153539 19.402384 -0.000067 0.000060 -0.000144 df S 29.135476 25.938539 17.826760 0.000142 0.000276 0.000014 df Au 11.122454 22.987169 7.120821 0.000001 -0.000020 0.000165 df S 7.004395 22.396806 8.695121 -0.000186 0.000172 -0.000174 df Au 7.740293 23.138603 13.023398 0.000122 -0.000192 0.000030 df Au 10.170053 21.094861 19.039914 -0.000088 -0.000033 -0.000074 df S 7.506627 24.223480 17.332894 -0.000447 0.000023 0.000050 df Au 18.895783 18.898873 13.228142 0.000099 0.000018 0.000039 df C 7.056252 15.819416 6.058464 0.000465 -0.000147 -0.000102 df C 13.434133 5.840814 7.917315 -0.000119 0.000347 0.000295 df C 4.821910 16.062552 17.971739 0.000190 -0.000185 -0.000279 df C 13.218610 7.748554 19.901093 -0.000057 0.000511 0.000105 df C 4.274565 23.352043 18.240399 0.000365 0.000125 -0.000108 df C 5.144631 25.133405 7.660354 0.000226 -0.000421 0.000144 df C 15.104381 20.994793 2.739517 0.000043 0.000363 0.000338 df C 14.357276 19.994403 23.564551 -0.000185 -0.000279 -0.000254 df C 11.922890 29.146645 20.071952 0.000420 -0.000332 0.000018 df C 23.381106 32.316289 18.560207 -0.000282 -0.000099 -0.000265 df C 22.315546 30.929296 6.542410 -0.000416 -0.000346 -0.000129 df C 10.416909 30.314392 8.091131 0.000293 -0.000080 0.000265 df C 22.827387 21.500809 2.927967 0.000323 -0.000203 0.000283 df C 31.322127 27.834313 8.281843 -0.000492 -0.000036 0.000142 df C 29.985446 29.137538 18.866390 -0.000013 -0.000403 -0.000079 df C 21.886391 21.941164 23.738421 -0.000146 0.000283 -0.000312 df C 31.150405 19.567588 20.326860 -0.000485 -0.000260 0.000091 df C 28.151718 8.115128 18.384556 0.000105 0.000344 -0.000263 df C 27.756674 10.153921 6.479015 -0.000133 0.000487 -0.000037 df C 33.119286 20.699598 8.430128 -0.000217 -0.000195 0.000296 df C 19.397717 14.520727 2.786796 -0.000298 -0.000122 0.000341 df C 20.507114 3.815437 7.825782 0.000173 0.000351 0.000114 df C 22.063577 4.025747 18.465694 -0.000389 0.000264 -0.000141 df C 19.815486 14.463211 23.621921 0.000383 -0.000058 -0.000322 df H 6.104959 14.352662 4.941924 -0.000151 -0.000135 -0.000109 df H 6.617383 17.697781 5.298140 0.000083 0.000152 -0.000030 df H 6.460428 15.718661 8.038987 0.000262 -0.000240 0.000190 df H 11.816001 5.315817 6.729241 -0.000167 0.000163 -0.000125 df H 14.186168 4.148608 8.851829 -0.000090 -0.000184 0.000181 df H 14.901547 6.741484 6.762410 0.000092 0.000297 -0.000060 df H 5.953568 17.296121 19.195828 0.000275 0.000104 0.000185 df H 3.945327 14.555962 19.096229 0.000119 -0.000128 0.000056 df H 3.345769 17.159913 17.012986 -0.000084 -0.000021 -0.000083 df H 14.940813 6.895759 20.680077 0.000167 0.000050 0.000100 df H 13.042401 7.248439 17.899305 -0.000161 0.000217 -0.000164 df H 11.555756 7.092430 20.953396 -0.000203 -0.000038 0.000035 df H 4.136862 23.490046 20.305767 0.000157 0.000018 0.000203 df H 3.806277 21.436412 17.624096 0.000105 -0.000282 -0.000169 df H 2.991681 24.719533 17.354068 0.000105 0.000093 -0.000221 df H 3.248644 24.938951 8.479943 -0.000145 -0.000148 0.000238 df H 5.028506 25.070078 5.590353 0.000033 -0.000227 -0.000187 df H 6.003924 26.910233 8.273361 0.000225 -0.000054 0.000171 df H 14.476961 19.174604 3.501233 -0.000018 0.000031 0.000509 df H 17.051303 20.851155 2.042675 0.000389 0.000109 0.000148 df H 13.850526 21.598729 1.202542 -0.000082 0.000021 0.000024 df H 15.105246 21.775139 22.814641 0.000080 0.000112 -0.000484 df H 15.900807 18.820125 24.298238 0.000195 -0.000367 -0.000108 df H 12.984521 20.375600 25.071779 -0.000068 0.000120 -0.000027 df H 12.152623 30.888009 21.176266 0.000106 0.000240 0.000040 df H 10.312755 28.051333 20.783073 0.000012 -0.000077 0.000043 df H 11.620725 29.603359 18.074643 0.000221 0.000036 -0.000147 df H 22.468521 33.763782 19.732664 -0.000138 0.000008 0.000014 df H 25.082342 33.107691 17.674632 0.000147 0.000042 -0.000199 df H 23.871613 30.668322 19.719708 -0.000200 -0.000296 0.000176 df H 22.463772 31.433189 8.545420 -0.000275 -0.000164 0.000143 df H 21.560242 32.524413 5.451734 -0.000119 0.000171 -0.000070 df H 24.183843 30.391111 5.822682 0.000117 -0.000180 -0.000141 df H 8.560694 30.496868 9.000487 -0.000063 0.000098 0.000217 df H 10.469513 28.629834 6.883476 0.000330 -0.000107 -0.000071 df H 10.808746 32.009729 6.960419 0.000265 0.000182 -0.000008 df H 21.755523 19.905569 2.150129 -0.000121 -0.000382 0.000241 df H 23.999596 22.357312 1.446911 0.000018 0.000078 0.000007 df H 21.538807 22.914599 3.720660 0.000064 0.000043 0.000564 df H 31.391733 28.047308 6.219309 -0.000132 -0.000004 -0.000190 df H 32.387958 26.161201 8.859325 -0.000153 -0.000193 0.000181 df H 32.109184 29.525259 9.189415 -0.000085 0.000158 0.000183 df H 28.583126 30.526733 18.253488 -0.000287 0.000013 -0.000207 df H 31.836577 29.585641 18.044038 0.000121 -0.000097 -0.000238 df H 30.113120 29.116866 20.936510 -0.000061 -0.000185 0.000172 df H 20.076739 21.184333 24.410029 -0.000387 0.000008 -0.000243 df H 22.882083 22.881826 25.295913 0.000148 0.000062 0.000029 df H 23.054944 20.417858 22.961579 0.000004 0.000056 -0.000525 df H 30.997572 21.492593 21.079889 -0.000120 0.000097 0.000106 df H 31.737476 19.642144 18.342597 -0.000195 -0.000227 -0.000141 df H 32.512104 18.464861 21.438051 0.000050 -0.000246 0.000059 df H 27.982011 6.283579 17.424121 0.000058 -0.000097 -0.000155 df H 26.469344 8.483296 19.539525 -0.000137 0.000285 0.000178 df H 29.845406 8.116538 19.582421 0.000005 0.000060 0.000096 df H 28.060101 9.713908 8.479937 0.000143 0.000293 0.000194 df H 29.551393 10.056061 5.443277 0.000118 0.000101 -0.000118 df H 26.391479 8.817160 5.674886 -0.000219 -0.000015 -0.000050 df H 34.200133 22.184181 9.395232 0.000086 0.000049 0.000132 df H 31.653735 21.541645 7.229088 -0.000284 -0.000207 -0.000070 df H 34.403530 19.544641 7.280123 0.000099 -0.000209 -0.000031 df H 21.257860 14.888872 3.619990 0.000013 -0.000062 0.000485 df H 18.570415 16.278464 2.061701 -0.000236 0.000299 0.000147 df H 19.568738 13.135157 1.252479 0.000165 -0.000080 -0.000017 df H 18.514356 3.725722 8.365405 -0.000178 0.000186 0.000200 df H 21.555876 2.262397 8.714573 0.000249 0.000035 0.000206 df H 20.696586 3.708973 5.762908 0.000066 0.000210 -0.000184 df H 23.990368 4.548754 17.931692 0.000035 0.000266 -0.000114 df H 21.541788 2.227246 17.573922 -0.000046 -0.000006 -0.000116 df H 21.917843 3.857886 20.528152 -0.000051 0.000017 0.000135 df H 20.043940 16.382277 24.371500 0.000245 0.000338 -0.000156 df H 20.101319 13.078114 25.139193 -0.000066 -0.000145 0.000005 df H 17.931253 14.231131 22.794044 0.000002 -0.000072 -0.000526 df binding energy -20.8731978Ha -567.98885eV -13098.391kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0470459Ha Electrostatic = -1.1194463Ha Exchange-correlation = 7.3947114Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4073394Ha ===================== Total DFT-D energy = -18979.0556079Ha Total Energy Binding E Time Iter Ef -18979.055608Ha -20.8731978Ha 4.0m 14 Df binding energy extrapolated to T=0K -20.8731978 Ha -567.98885 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 8 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345265 9.701735 9.323215 2 S 6.763112 9.601850 11.158241 3 Au 9.034726 11.302815 4.636067 4 S 7.983551 12.410388 2.747157 5 Au 9.527497 12.949346 7.017642 6 Au 11.862077 14.500554 7.611282 7 Au 6.818350 13.693140 6.449390 8 Au 7.686383 8.120337 6.935411 9 Au 5.148911 9.358878 7.410619 10 Au 8.401903 5.395752 6.399209 11 Au 12.301162 11.874535 7.067113 12 Au 13.541605 10.576632 9.150172 13 Au 11.356730 13.411247 4.990278 14 Au 14.805535 10.933705 6.584321 15 Au 7.218763 11.056291 6.954470 16 S 3.590455 7.719287 8.213186 17 S 16.790058 9.877243 5.752264 18 Au 12.794298 8.940239 7.042014 19 Au 10.514187 11.507721 9.385203 20 S 11.187354 12.866898 11.281612 21 Au 11.663595 10.257736 4.679627 22 S 13.188052 10.694001 2.844649 23 Au 12.947774 6.125324 7.550338 24 S 10.693161 14.930117 3.220252 25 S 11.213964 16.641944 8.472941 26 Au 10.464498 7.065388 6.984144 27 S 15.108107 5.576513 8.432289 28 Au 12.305221 7.191834 4.949560 29 S 14.001615 7.061132 3.214270 30 S 14.839346 9.560238 10.929684 31 Au 8.678875 6.579335 9.014496 32 S 7.125392 5.917561 10.752080 33 S 6.511665 4.226045 5.502801 34 S 6.768971 15.940157 5.614987 35 Au 10.999312 8.727348 9.363925 36 S 11.800235 7.412819 11.240163 37 Au 9.446952 8.508377 4.613164 38 S 9.095347 7.024330 2.728982 39 Au 7.654752 12.779260 9.051226 40 Au 6.456047 9.466925 4.844231 41 S 5.545425 8.122633 3.046402 42 S 7.817835 14.402374 10.848911 43 Au 5.384853 6.803681 9.433729 44 Au 6.007758 6.204276 4.326569 45 Au 9.484199 15.508473 9.606919 46 Au 8.761338 15.433523 4.465905 47 Au 14.979662 7.600328 9.634484 48 Au 15.375561 8.443206 4.534222 49 Au 10.315824 5.328760 3.796607 50 S 11.624376 3.588251 4.697323 51 Au 10.998673 3.760746 6.960429 52 Au 11.166901 5.434326 10.150351 53 S 10.460525 3.391246 9.222693 54 Au 14.005227 12.601906 3.941907 55 S 14.812652 14.604561 4.878241 56 Au 14.906842 13.990708 7.147819 57 Au 13.254972 13.310680 10.267300 58 S 15.417830 13.726084 9.433515 59 Au 5.885749 12.164286 3.768176 60 S 3.706566 11.851879 4.601260 61 Au 4.095987 12.244421 6.891686 62 Au 5.381760 11.162920 10.075489 63 S 3.972336 12.818513 9.172172 64 Au 9.999218 10.000853 7.000031 65 C 3.734008 8.371274 3.206001 66 C 7.109037 3.090825 4.189662 67 C 2.551645 8.499937 9.510234 68 C 6.994987 4.100358 10.531205 69 C 2.262002 12.357369 9.652403 70 C 2.722421 13.300025 4.053685 71 C 7.992894 11.109966 1.449690 72 C 7.597543 10.580583 12.469823 73 C 6.309322 15.423740 10.621620 74 C 12.372749 17.101044 9.821639 75 C 11.808878 16.367079 3.462094 76 C 5.512391 16.041685 4.281642 77 C 12.079733 11.377738 1.549413 78 C 16.574956 14.729284 4.382562 79 C 15.867615 15.418921 9.983664 80 C 11.581779 11.610764 12.561831 81 C 16.484084 10.354722 10.756511 82 C 14.897248 4.294341 9.728688 83 C 14.688199 5.373224 3.428547 84 C 17.525972 10.953755 4.461032 85 C 10.264830 7.684038 1.474709 86 C 10.851897 2.019042 4.141225 87 C 11.675542 2.130334 9.771625 88 C 10.485904 7.653602 12.500182 89 H 3.230605 7.595102 2.615153 90 H 3.501768 9.365262 2.803655 91 H 3.418711 8.317957 4.254049 92 H 6.252758 2.813009 3.560961 93 H 7.506997 2.195349 4.684186 94 H 7.885559 3.567440 3.578514 95 H 3.150493 9.152713 10.157995 96 H 2.087777 7.702683 10.105289 97 H 1.770505 9.080635 9.002885 98 H 7.906338 3.649078 10.943426 99 H 6.901741 3.835709 9.471904 100 H 6.115043 3.753152 11.088060 101 H 2.189133 12.430397 10.745349 102 H 2.014195 11.343660 9.326270 103 H 1.583129 13.081013 9.183377 104 H 1.719109 13.197124 4.487393 105 H 2.660971 13.266514 2.958287 106 H 3.177140 14.240282 4.378074 107 H 7.660878 10.146764 1.852773 108 H 9.023161 11.033956 1.080937 109 H 7.329382 11.429555 0.636358 110 H 7.993352 11.522907 12.072988 111 H 8.414345 9.959181 12.858074 112 H 6.871112 10.782303 13.267414 113 H 6.430891 16.345230 11.205997 114 H 5.457275 14.844126 10.997928 115 H 6.149423 15.665423 9.564689 116 H 11.889829 17.867024 10.442076 117 H 13.273004 17.519835 9.353012 118 H 12.632314 16.228977 10.435220 119 H 11.887316 16.633727 4.522042 120 H 11.409188 17.211178 2.884934 121 H 12.797539 16.082283 3.081231 122 H 4.530124 16.138247 4.762852 123 H 5.540228 15.150256 3.642578 124 H 5.719742 16.938819 3.683295 125 H 11.512527 10.533573 1.137799 126 H 12.700039 11.830980 0.765672 127 H 11.397846 12.125884 1.968888 128 H 16.611790 14.841996 3.291116 129 H 17.138969 13.843911 4.688153 130 H 16.991448 15.624094 4.862829 131 H 15.125539 16.154051 9.659330 132 H 16.847191 15.656047 9.548494 133 H 15.935177 15.407982 11.079124 134 H 10.624153 11.210266 12.917231 135 H 12.108677 12.108541 13.386020 136 H 12.200151 10.804665 12.150744 137 H 16.403209 11.373391 11.154997 138 H 16.794749 10.394175 9.706484 139 H 17.204665 9.771183 11.344528 140 H 14.807443 3.325127 9.220448 141 H 14.006973 4.489167 10.339871 142 H 15.793509 4.295087 10.362571 143 H 14.848766 5.140379 4.487390 144 H 15.637924 5.321438 2.880458 145 H 13.965769 4.665840 3.003020 146 H 18.097931 11.739363 4.971743 147 H 16.750435 11.399348 3.825468 148 H 18.205564 10.342579 3.852475 149 H 11.249175 7.878852 1.915616 150 H 9.827041 8.614192 1.091005 151 H 10.355330 6.950826 0.662783 152 H 9.797375 1.971567 4.426781 153 H 11.406878 1.197209 4.611553 154 H 10.952161 1.962704 3.049600 155 H 12.695156 2.407097 9.489043 156 H 11.399423 1.178608 9.299719 157 H 11.598423 2.041505 10.863030 158 H 10.606796 8.669127 12.896842 159 H 10.637160 6.920640 13.303088 160 H 9.488810 7.530790 12.062089 ---------------------------------------------------------------------- Energy is -20.873197811 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -18979.0556079 -0.0000314 0.000564 0.004542 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648217Ha -20.4658071Ha 1.55E-02 4.0m 1 Ef -18978.640465Ha -20.4580553Ha 1.21E-02 4.0m 2 Ef -18978.648928Ha -20.4665184Ha 2.42E-03 4.1m 3 Ef -18978.648331Ha -20.4659211Ha 1.17E-03 4.1m 4 Ef -18978.648250Ha -20.4658395Ha 8.34E-04 4.1m 5 Ef -18978.648210Ha -20.4658002Ha 5.59E-04 4.1m 6 Ef -18978.648205Ha -20.4657950Ha 9.10E-05 4.1m 7 Ef -18978.648225Ha -20.4658145Ha 3.90E-05 4.2m 8 Ef -18978.648229Ha -20.4658189Ha 1.74E-05 4.2m 9 Ef -18978.648230Ha -20.4658200Ha 1.06E-05 4.2m 10 Ef -18978.648232Ha -20.4658216Ha 4.16E-06 4.2m 11 Ef -18978.648232Ha -20.4658224Ha 1.87E-06 4.2m 12 Ef -18978.648233Ha -20.4658228Ha 9.33E-07 4.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16052Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11648Ha -3.170eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770069 18.332595 17.619213 -0.000199 -0.000029 -0.000090 df S 12.780593 18.146005 21.086106 0.000445 0.000047 -0.000135 df Au 17.072827 21.361188 8.763341 -0.000025 0.000186 0.000185 df S 15.086789 23.450233 5.191406 -0.000031 -0.000264 0.000056 df Au 18.005830 24.469782 13.260724 0.000070 -0.000131 0.000037 df Au 22.415626 27.401456 14.384175 0.000049 0.000130 0.000037 df Au 12.885832 25.876220 12.186799 0.000049 -0.000087 -0.000045 df Au 14.527842 15.347362 13.106300 0.000100 0.000056 0.000055 df Au 9.729479 17.685243 14.003199 0.000085 0.000052 -0.000032 df Au 15.878093 10.196292 12.091663 -0.000022 0.000019 -0.000061 df Au 23.243598 22.438177 13.355270 -0.000292 -0.000181 -0.000031 df Au 25.588830 19.986671 17.291054 0.000083 -0.000204 0.000079 df Au 21.462866 25.342790 9.430443 -0.000439 0.000283 -0.000319 df Au 27.978539 20.663770 12.442713 0.000198 -0.000126 -0.000135 df Au 13.641628 20.893318 13.142786 0.000229 -0.000142 -0.000033 df S 6.784911 14.586392 15.520539 -0.000195 0.000072 0.000068 df S 31.727613 18.665849 10.869753 0.000096 0.000108 -0.000124 df Au 24.176333 16.896989 13.306503 -0.000126 0.000051 0.000011 df Au 19.866353 21.746725 17.734775 -0.000002 0.000163 -0.000194 df S 21.141441 24.312493 21.318770 -0.000074 -0.000305 -0.000013 df Au 22.040794 19.381564 8.843613 0.000300 -0.000128 0.000210 df S 24.919673 20.209978 5.375845 -0.000291 0.000088 0.000203 df Au 24.467080 11.575901 14.269123 0.000200 -0.000065 0.000084 df S 20.208098 28.213873 6.087883 0.000238 -0.000114 0.000205 df S 21.191332 31.448613 16.011410 0.000089 0.000075 0.000132 df Au 19.773439 13.351960 13.199091 -0.000202 0.000204 0.000061 df S 28.549238 10.538127 15.934452 -0.000110 -0.000047 0.000002 df Au 23.253777 13.590303 9.355778 0.000163 0.000025 -0.000141 df S 26.459045 13.343228 6.075818 0.000035 0.000026 -0.000042 df S 28.043361 18.066021 20.652519 -0.000045 0.000258 -0.000110 df Au 16.399491 12.433626 17.034773 -0.000171 -0.000018 0.000277 df S 13.465114 11.182372 20.317426 0.000350 0.000055 -0.000385 df S 12.305277 7.986039 10.398511 0.000081 -0.000065 -0.000140 df S 12.791427 30.122553 10.609951 -0.000129 -0.000039 -0.000063 df Au 20.786932 16.491794 17.692332 0.000147 -0.000076 -0.000135 df S 22.296993 14.008956 21.240563 -0.000278 0.000123 -0.000157 df Au 17.851173 16.079122 8.717737 -0.000014 -0.000201 0.000040 df S 17.189572 13.274486 5.157477 0.000114 0.000505 0.000015 df Au 14.466326 24.150652 17.102745 0.000030 0.000198 0.000204 df Au 12.200023 17.890051 9.155252 -0.000103 -0.000204 -0.000401 df S 10.479199 15.350263 5.759562 -0.000015 0.000420 0.000294 df S 14.773365 27.216593 20.500649 -0.000171 -0.000240 -0.000108 df Au 10.172770 12.854118 17.829903 0.000109 0.000099 -0.000042 df Au 11.349875 11.721873 8.174841 0.000079 0.000098 0.000016 df Au 17.921329 29.310529 18.155377 -0.000037 -0.000149 -0.000072 df Au 16.555775 29.167648 8.437493 -0.000003 -0.000112 0.000097 df Au 28.312000 14.360337 18.208517 -0.000168 0.000031 -0.000041 df Au 29.057686 15.953374 8.567286 -0.000138 -0.000050 0.000037 df Au 19.495986 10.068491 7.173343 -0.000031 -0.000130 0.000134 df S 21.966918 6.780138 8.876113 -0.000178 0.000035 0.000033 df Au 20.785550 7.104310 13.152641 -0.000119 0.000022 0.000011 df Au 21.103618 10.267931 19.185389 0.000102 -0.000069 -0.000041 df S 19.769356 6.409541 17.427685 0.000004 0.000015 -0.000108 df Au 26.467823 23.814919 7.445291 0.000109 -0.000039 0.000105 df S 27.992813 27.597602 9.218581 0.000106 0.000023 -0.000039 df Au 28.173515 26.440119 13.508390 -0.000065 -0.000019 0.000024 df Au 25.049305 25.154201 19.405011 0.000005 0.000116 -0.000088 df S 29.134940 25.939197 17.827278 -0.000029 0.000084 -0.000132 df Au 11.121669 22.988523 7.119302 -0.000090 0.000027 0.000156 df S 7.005373 22.398418 8.695259 0.000076 -0.000028 -0.000044 df Au 7.738521 23.141142 13.023110 0.000061 -0.000176 -0.000043 df Au 10.168130 21.093561 19.040668 -0.000150 -0.000176 -0.000016 df S 7.506427 24.223996 17.333421 -0.000217 0.000113 0.000015 df Au 18.894353 18.898458 13.228102 0.000053 -0.000014 0.000031 df C 7.054528 15.820387 6.058783 0.000199 -0.000101 -0.000093 df C 13.435181 5.839153 7.916912 -0.000010 0.000177 0.000136 df C 4.820679 16.063193 17.971822 0.000015 -0.000080 -0.000127 df C 13.219590 7.746405 19.900905 -0.000049 0.000228 0.000085 df C 4.272615 23.352570 18.241295 0.000086 0.000106 -0.000021 df C 5.143670 25.135664 7.659092 0.000046 -0.000199 0.000023 df C 15.103435 20.993444 2.736520 0.000033 0.000191 0.000106 df C 14.357412 19.995567 23.567085 -0.000063 -0.000173 -0.000033 df C 11.920894 29.147036 20.072270 0.000194 -0.000217 -0.000000 df C 23.382810 32.316906 18.560568 -0.000088 -0.000025 -0.000097 df C 22.317393 30.930746 6.543200 -0.000259 -0.000145 -0.000103 df C 10.414596 30.314020 8.090252 0.000092 -0.000087 0.000097 df C 22.826369 21.501972 2.924770 0.000182 -0.000127 0.000057 df C 31.324275 27.834632 8.281097 -0.000223 0.000008 0.000066 df C 29.986322 29.139175 18.867536 0.000095 -0.000210 0.000016 df C 21.887429 21.940103 23.741405 -0.000104 0.000125 -0.000098 df C 31.152470 19.569145 20.326671 -0.000256 -0.000137 0.000094 df C 28.151155 8.113410 18.384537 0.000077 0.000163 -0.000130 df C 27.756816 10.151524 6.479032 -0.000041 0.000240 -0.000024 df C 33.119860 20.701342 8.429391 -0.000119 -0.000006 0.000121 df C 19.398533 14.520583 2.784074 -0.000165 -0.000028 0.000139 df C 20.506494 3.813213 7.824972 0.000089 0.000116 0.000040 df C 22.064871 4.024282 18.466139 -0.000245 0.000056 -0.000067 df C 19.813915 14.463055 23.624763 0.000203 -0.000016 -0.000094 df H 6.105220 14.352446 4.942065 -0.000127 -0.000171 -0.000133 df H 6.617325 17.698345 5.296176 0.000126 0.000195 -0.000101 df H 6.458263 15.719810 8.039392 0.000271 -0.000295 0.000284 df H 11.815946 5.314276 6.730287 -0.000215 0.000195 -0.000095 df H 14.187347 4.147305 8.852475 -0.000092 -0.000279 0.000248 df H 14.901434 6.741437 6.761415 0.000124 0.000405 -0.000109 df H 5.953526 17.296067 19.196042 0.000376 0.000139 0.000250 df H 3.944219 14.555920 19.095495 0.000138 -0.000169 0.000040 df H 3.344998 17.160319 17.011869 -0.000125 -0.000025 -0.000143 df H 14.941924 6.894420 20.681121 0.000252 0.000024 0.000172 df H 13.042788 7.246788 17.898838 -0.000210 0.000235 -0.000256 df H 11.556063 7.092182 20.953390 -0.000241 0.000006 0.000048 df H 4.136603 23.490411 20.306932 0.000215 0.000040 0.000279 df H 3.806195 21.436591 17.623964 0.000150 -0.000377 -0.000234 df H 2.989883 24.720316 17.354770 0.000066 0.000145 -0.000267 df H 3.247884 24.939622 8.479122 -0.000196 -0.000188 0.000284 df H 5.028442 25.071826 5.588856 0.000036 -0.000248 -0.000282 df H 6.003618 26.911947 8.273414 0.000310 -0.000012 0.000240 df H 14.475080 19.173126 3.497827 -0.000088 -0.000029 0.000566 df H 17.050835 20.851329 2.040137 0.000474 0.000171 0.000133 df H 13.849550 21.599542 1.200209 -0.000122 0.000052 -0.000039 df H 15.104207 21.777392 22.817831 0.000078 0.000218 -0.000527 df H 15.900651 18.820134 24.300155 0.000241 -0.000465 -0.000070 df H 12.983326 20.374897 25.073635 -0.000102 0.000121 -0.000020 df H 12.151264 30.888385 21.176707 0.000121 0.000292 0.000054 df H 10.311792 28.050535 20.784092 0.000011 -0.000129 0.000092 df H 11.619493 29.603758 18.074734 0.000272 0.000058 -0.000206 df H 22.468241 33.763757 19.732262 -0.000205 0.000005 -0.000017 df H 25.083252 33.109776 17.674152 0.000220 0.000118 -0.000267 df H 23.872922 30.668391 19.719997 -0.000221 -0.000405 0.000248 df H 22.465425 31.435430 8.546216 -0.000317 -0.000138 0.000222 df H 21.560677 32.524675 5.451660 -0.000156 0.000180 -0.000088 df H 24.184871 30.391007 5.822064 0.000154 -0.000244 -0.000209 df H 8.559050 30.497224 9.001426 -0.000141 0.000147 0.000315 df H 10.468387 28.628889 6.882996 0.000409 -0.000200 -0.000133 df H 10.807246 32.009542 6.959824 0.000315 0.000237 -0.000019 df H 21.755848 19.905820 2.146327 -0.000142 -0.000485 0.000196 df H 24.001321 22.357875 1.445370 0.000074 0.000099 -0.000019 df H 21.537872 22.916564 3.716858 0.000042 0.000135 0.000626 df H 31.391839 28.047688 6.218407 -0.000205 0.000001 -0.000243 df H 32.389078 26.160794 8.858973 -0.000171 -0.000291 0.000240 df H 32.110266 29.525945 9.189159 -0.000099 0.000216 0.000226 df H 28.583145 30.527390 18.253659 -0.000380 0.000022 -0.000273 df H 31.837590 29.586402 18.044643 0.000180 -0.000100 -0.000287 df H 30.113378 29.117535 20.937816 -0.000071 -0.000223 0.000240 df H 20.076914 21.184555 24.412744 -0.000498 0.000034 -0.000237 df H 22.882712 22.883215 25.297996 0.000205 0.000118 0.000096 df H 23.057030 20.417030 22.965044 0.000090 0.000027 -0.000591 df H 30.997495 21.493858 21.080474 -0.000177 0.000157 0.000167 df H 31.739451 19.643186 18.342150 -0.000194 -0.000275 -0.000233 df H 32.513608 18.465949 21.438386 0.000087 -0.000302 0.000093 df H 27.982648 6.281882 17.423381 0.000097 -0.000177 -0.000222 df H 26.469086 8.482587 19.540124 -0.000200 0.000371 0.000256 df H 29.845563 8.116587 19.581269 0.000011 0.000110 0.000065 df H 28.059550 9.711640 8.480313 0.000174 0.000330 0.000295 df H 29.552137 10.055178 5.443875 0.000181 0.000114 -0.000144 df H 26.391260 8.815958 5.672904 -0.000300 -0.000055 -0.000129 df H 34.201557 22.184341 9.396356 0.000150 0.000053 0.000215 df H 31.653788 21.543429 7.228566 -0.000395 -0.000211 -0.000127 df H 34.403792 19.545226 7.280020 0.000130 -0.000260 -0.000025 df H 21.259262 14.887782 3.616693 0.000060 -0.000121 0.000537 df H 18.569491 16.277852 2.059470 -0.000335 0.000335 0.000139 df H 19.567938 13.133762 1.250589 0.000178 -0.000120 -0.000039 df H 18.513461 3.725124 8.364895 -0.000287 0.000223 0.000260 df H 21.555433 2.260258 8.714321 0.000312 -0.000041 0.000260 df H 20.697079 3.708282 5.761979 0.000112 0.000276 -0.000251 df H 23.991871 4.547378 17.931864 0.000132 0.000336 -0.000161 df H 21.541452 2.226102 17.574385 -0.000088 -0.000050 -0.000150 df H 21.917756 3.858062 20.528784 -0.000095 0.000047 0.000205 df H 20.044043 16.382161 24.374085 0.000336 0.000395 -0.000139 df H 20.102149 13.077307 25.141089 -0.000062 -0.000182 0.000029 df H 17.929450 14.229424 22.797420 -0.000045 -0.000153 -0.000581 df binding energy -20.8732306Ha -567.98975eV -13098.412kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0485711Ha Electrostatic = -1.1152622Ha Exchange-correlation = 7.3920882Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4074078Ha ===================== Total DFT-D energy = -18979.0556407Ha Total Energy Binding E Time Iter Ef -18979.055641Ha -20.8732306Ha 4.4m 14 Df binding energy extrapolated to T=0K -20.8732306 Ha -567.98975 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 9 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345161 9.701192 9.323686 2 S 6.763199 9.602452 11.158287 3 Au 9.034551 11.303854 4.637360 4 S 7.983585 12.409329 2.747174 5 Au 9.528275 12.948851 7.017273 6 Au 11.861839 14.500226 7.611778 7 Au 6.818889 13.693106 6.448976 8 Au 7.687803 8.121474 6.935556 9 Au 5.148619 9.358627 7.410174 10 Au 8.402325 5.395645 6.398632 11 Au 12.299983 11.873772 7.067305 12 Au 13.541026 10.576491 9.150031 13 Au 11.357660 13.410827 4.990376 14 Au 14.805605 10.934796 6.584400 15 Au 7.218838 11.056268 6.954863 16 S 3.590420 7.718786 8.213115 17 S 16.789530 9.877542 5.752026 18 Au 12.793564 8.941501 7.041498 19 Au 10.512821 11.507871 9.384839 20 S 11.187569 12.865617 11.281407 21 Au 11.663486 10.256282 4.679838 22 S 13.186923 10.694660 2.844775 23 Au 12.947421 6.125703 7.550895 24 S 10.693665 14.930139 3.221569 25 S 11.213970 16.641889 8.472873 26 Au 10.463653 7.065553 6.984658 27 S 15.107606 5.576537 8.432149 28 Au 12.305369 7.191678 4.950865 29 S 14.001523 7.060932 3.215184 30 S 14.839907 9.560127 10.928843 31 Au 8.678237 6.579591 9.014413 32 S 7.125431 5.917456 10.751519 33 S 6.511672 4.226030 5.502655 34 S 6.768932 15.940169 5.614544 35 Au 10.999971 8.727082 9.362379 36 S 11.799061 7.413220 11.240022 37 Au 9.446434 8.508705 4.613228 38 S 9.096330 7.024556 2.729219 39 Au 7.655250 12.779975 9.050383 40 Au 6.455974 9.467008 4.844751 41 S 5.545353 8.123009 3.047829 42 S 7.817728 14.402401 10.848476 43 Au 5.383198 6.802106 9.435178 44 Au 6.006095 6.202948 4.325940 45 Au 9.483559 15.510464 9.607412 46 Au 8.760939 15.434854 4.464929 47 Au 14.982065 7.599163 9.635532 48 Au 15.376665 8.442162 4.533613 49 Au 10.316832 5.328016 3.795969 50 S 11.624393 3.587894 4.697037 51 Au 10.999239 3.759439 6.960078 52 Au 11.167554 5.433555 10.152471 53 S 10.461493 3.391783 9.222334 54 Au 14.006169 12.602313 3.939878 55 S 14.813159 14.604022 4.878263 56 Au 14.908782 13.991509 7.148332 57 Au 13.255521 13.311030 10.268690 58 S 15.417546 13.726432 9.433789 59 Au 5.885334 12.165003 3.767372 60 S 3.707084 11.852733 4.601333 61 Au 4.095049 12.245765 6.891533 62 Au 5.380743 11.162232 10.075887 63 S 3.972230 12.818787 9.172451 64 Au 9.998461 10.000633 7.000010 65 C 3.733096 8.371788 3.206170 66 C 7.109591 3.089947 4.189449 67 C 2.550994 8.500276 9.510279 68 C 6.995506 4.099221 10.531105 69 C 2.260971 12.357648 9.652878 70 C 2.721913 13.301221 4.053017 71 C 7.992393 11.109252 1.448104 72 C 7.597615 10.581198 12.471164 73 C 6.308266 15.423947 10.621788 74 C 12.373650 17.101370 9.821830 75 C 11.809856 16.367846 3.462512 76 C 5.511167 16.041488 4.281177 77 C 12.079194 11.378354 1.547721 78 C 16.576092 14.729453 4.382168 79 C 15.868078 15.419787 9.984270 80 C 11.582329 11.610203 12.563410 81 C 16.485177 10.355546 10.756411 82 C 14.896950 4.293432 9.728678 83 C 14.688274 5.371955 3.428556 84 C 17.526275 10.954679 4.460642 85 C 10.265262 7.683962 1.473268 86 C 10.851570 2.017866 4.140797 87 C 11.676227 2.129558 9.771860 88 C 10.485072 7.653519 12.501686 89 H 3.230743 7.594987 2.615228 90 H 3.501738 9.365561 2.802616 91 H 3.417565 8.318565 4.254263 92 H 6.252729 2.812194 3.561515 93 H 7.507621 2.194659 4.684528 94 H 7.885499 3.567415 3.577987 95 H 3.150470 9.152684 10.158108 96 H 2.087191 7.702661 10.104901 97 H 1.770097 9.080850 9.002293 98 H 7.906926 3.648370 10.943978 99 H 6.901946 3.834835 9.471657 100 H 6.115205 3.753021 11.088057 101 H 2.188996 12.430590 10.745966 102 H 2.014152 11.343756 9.326200 103 H 1.582178 13.081428 9.183749 104 H 1.718706 13.197480 4.486958 105 H 2.660937 13.267439 2.957495 106 H 3.176978 14.241189 4.378102 107 H 7.659882 10.145981 1.850970 108 H 9.022913 11.034048 1.079594 109 H 7.328866 11.429985 0.635123 110 H 7.992802 11.524099 12.074676 111 H 8.414262 9.959186 12.859088 112 H 6.870480 10.781931 13.268396 113 H 6.430172 16.345429 11.206231 114 H 5.456766 14.843704 10.998468 115 H 6.148771 15.665634 9.564737 116 H 11.889681 17.867011 10.441864 117 H 13.273485 17.520939 9.352758 118 H 12.633006 16.229013 10.435373 119 H 11.888191 16.634913 4.522463 120 H 11.409419 17.211317 2.884894 121 H 12.798083 16.082228 3.080903 122 H 4.529254 16.138436 4.763349 123 H 5.539632 15.149756 3.642325 124 H 5.718949 16.938720 3.682980 125 H 11.512699 10.533706 1.135787 126 H 12.700952 11.831278 0.764857 127 H 11.397351 12.126923 1.966876 128 H 16.611846 14.842197 3.290639 129 H 17.139562 13.843696 4.687967 130 H 16.992021 15.624457 4.862693 131 H 15.125549 16.154399 9.659421 132 H 16.847727 15.656450 9.548814 133 H 15.935314 15.408336 11.079815 134 H 10.624245 11.210384 12.918668 135 H 12.109010 12.109276 13.387123 136 H 12.201255 10.804227 12.152578 137 H 16.403168 11.374060 11.155306 138 H 16.795794 10.394726 9.706248 139 H 17.205461 9.771760 11.344705 140 H 14.807779 3.324229 9.220056 141 H 14.006837 4.488792 10.340188 142 H 15.793592 4.295113 10.361961 143 H 14.848474 5.139178 4.487588 144 H 15.638317 5.320971 2.880775 145 H 13.965653 4.665204 3.001972 146 H 18.098684 11.739448 4.972338 147 H 16.750463 11.400292 3.825192 148 H 18.205703 10.342888 3.852420 149 H 11.249917 7.878275 1.913872 150 H 9.826551 8.613869 1.089825 151 H 10.354907 6.950088 0.661783 152 H 9.796902 1.971251 4.426512 153 H 11.406644 1.196077 4.611420 154 H 10.952423 1.962338 3.049108 155 H 12.695951 2.406369 9.489134 156 H 11.399245 1.178002 9.299964 157 H 11.598377 2.041598 10.863365 158 H 10.606851 8.669066 12.898210 159 H 10.637599 6.920213 13.304091 160 H 9.487856 7.529887 12.063875 ---------------------------------------------------------------------- Energy is -20.873230645 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -18979.0556407 -0.0000328 0.000626 0.003646 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648191Ha -20.4657805Ha 1.55E-02 4.4m 1 Ef -18978.640445Ha -20.4580347Ha 1.21E-02 4.5m 2 Ef -18978.648910Ha -20.4665003Ha 2.42E-03 4.5m 3 Ef -18978.648303Ha -20.4658934Ha 1.16E-03 4.5m 4 Ef -18978.648223Ha -20.4658130Ha 8.25E-04 4.5m 5 Ef -18978.648185Ha -20.4657749Ha 5.55E-04 4.5m 6 Ef -18978.648181Ha -20.4657710Ha 9.09E-05 4.6m 7 Ef -18978.648201Ha -20.4657905Ha 3.90E-05 4.6m 8 Ef -18978.648205Ha -20.4657948Ha 1.73E-05 4.6m 9 Ef -18978.648206Ha -20.4657959Ha 1.05E-05 4.6m 10 Ef -18978.648208Ha -20.4657976Ha 3.55E-06 4.6m 11 Ef -18978.648208Ha -20.4657984Ha 1.60E-06 4.7m 12 Ef -18978.648209Ha -20.4657987Ha 9.34E-07 4.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16051Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11650Ha -3.170eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770230 18.331883 17.619997 -0.000149 -0.000040 -0.000124 df S 12.779981 18.146768 21.086287 0.000267 -0.000004 -0.000340 df Au 17.072627 21.362351 8.764869 0.000001 0.000217 0.000289 df S 15.086893 23.449216 5.191410 -0.000027 -0.000111 0.000267 df Au 18.006807 24.469287 13.260157 0.000118 -0.000164 0.000022 df Au 22.415456 27.400594 14.384854 0.000034 0.000082 0.000019 df Au 12.886594 25.876008 12.186169 0.000057 -0.000132 -0.000022 df Au 14.529677 15.348850 13.106421 0.000185 0.000115 0.000054 df Au 9.729064 17.684995 14.002727 0.000072 0.000071 -0.000069 df Au 15.878918 10.196284 12.090875 0.000068 0.000042 -0.000044 df Au 23.242394 22.437394 13.355584 -0.000340 -0.000187 -0.000038 df Au 25.587856 19.986712 17.290696 0.000001 -0.000188 -0.000021 df Au 21.464556 25.342006 9.431031 -0.000421 0.000221 -0.000239 df Au 27.978386 20.665558 12.443061 0.000187 -0.000087 -0.000108 df Au 13.641400 20.893515 13.143379 0.000259 -0.000128 -0.000037 df S 6.785201 14.585570 15.520281 -0.000050 -0.000035 -0.000105 df S 31.726714 18.666058 10.869671 0.000002 -0.000052 0.000045 df Au 24.175506 16.898675 13.305772 -0.000165 0.000111 -0.000006 df Au 19.864458 21.746690 17.734562 -0.000073 0.000166 -0.000241 df S 21.141823 24.311217 21.318445 -0.000121 -0.000168 -0.000233 df Au 22.040189 19.379734 8.843598 0.000268 -0.000230 0.000282 df S 24.918602 20.210765 5.375804 -0.000139 0.000059 0.000420 df Au 24.466253 11.576494 14.269781 0.000169 -0.000074 0.000050 df S 20.208392 28.214031 6.089395 0.000064 -0.000266 0.000183 df S 21.191135 31.448382 16.011080 -0.000118 0.000008 -0.000019 df Au 19.772525 13.351876 13.199726 -0.000277 0.000191 0.000105 df S 28.548701 10.538319 15.934215 -0.000086 0.000165 -0.000118 df Au 23.253812 13.590072 9.357774 0.000152 0.000061 -0.000047 df S 26.458846 13.343034 6.077167 -0.000036 0.000293 -0.000018 df S 28.044140 18.065451 20.651532 -0.000259 0.000133 -0.000084 df Au 16.398707 12.433877 17.034294 -0.000159 0.000034 0.000186 df S 13.464617 11.182257 20.317211 0.000301 0.000331 -0.000377 df S 12.305125 7.986185 10.398539 -0.000047 0.000130 -0.000013 df S 12.791647 30.122620 10.609492 0.000082 -0.000055 0.000095 df Au 20.787625 16.491537 17.690382 0.000162 -0.000057 -0.000248 df S 22.295821 14.009291 21.240522 -0.000145 0.000054 -0.000373 df Au 17.850480 16.079897 8.717781 -0.000010 -0.000125 0.000113 df S 17.190713 13.274049 5.157797 -0.000013 0.000411 0.000171 df Au 14.466891 24.151599 17.101376 0.000067 0.000179 0.000103 df Au 12.199928 17.890273 9.156494 -0.000072 -0.000210 -0.000321 df S 10.479191 15.350157 5.761086 0.000213 0.000385 0.000278 df S 14.773532 27.216945 20.500228 0.000021 -0.000372 -0.000071 df Au 10.170349 12.851761 17.832002 0.000086 0.000035 0.000025 df Au 11.347456 11.719851 8.173961 0.000036 0.000019 0.000013 df Au 17.920518 29.313529 18.156158 -0.000036 -0.000072 -0.000082 df Au 16.555211 29.169668 8.436004 -0.000033 -0.000076 0.000073 df Au 28.315592 14.358635 18.210009 -0.000093 -0.000050 -0.000023 df Au 29.059397 15.951968 8.566351 -0.000129 -0.000121 -0.000017 df Au 19.497486 10.067583 7.172287 0.000016 -0.000196 0.000131 df S 21.967207 6.779745 8.875661 -0.000133 0.000321 0.000071 df Au 20.786510 7.102445 13.152146 -0.000122 -0.000049 0.000001 df Au 21.104383 10.266981 19.188412 0.000157 -0.000079 0.000075 df S 19.770630 6.410350 17.427298 -0.000137 0.000230 -0.000201 df Au 26.468955 23.815512 7.442295 0.000143 -0.000065 0.000003 df S 27.993272 27.596827 9.218661 -0.000157 -0.000006 -0.000009 df Au 28.176327 26.441250 13.509143 0.000029 0.000011 0.000120 df Au 25.050092 25.154514 19.407071 0.000046 0.000144 -0.000038 df S 29.134514 25.939479 17.827792 -0.000174 -0.000123 -0.000238 df Au 11.121188 22.989477 7.117960 -0.000135 0.000061 0.000128 df S 7.006082 22.399557 8.695489 0.000278 -0.000228 0.000082 df Au 7.737113 23.143261 13.022924 0.000012 -0.000156 -0.000088 df Au 10.166967 21.092827 19.041273 -0.000178 -0.000269 0.000029 df S 7.506696 24.224224 17.333777 0.000057 0.000159 -0.000029 df Au 18.893219 18.898171 13.228021 0.000007 -0.000045 0.000015 df C 7.053018 15.821220 6.059104 -0.000130 -0.000023 -0.000035 df C 13.435930 5.837729 7.916451 0.000116 -0.000050 -0.000086 df C 4.819684 16.063690 17.971988 -0.000113 0.000091 0.000111 df C 13.220343 7.744533 19.900676 -0.000018 -0.000112 0.000021 df C 4.271088 23.352906 18.241982 -0.000217 -0.000002 0.000063 df C 5.142913 25.137576 7.658135 -0.000144 0.000059 -0.000088 df C 15.102640 20.992275 2.734160 0.000057 -0.000071 -0.000116 df C 14.357476 19.996583 23.569032 0.000160 0.000011 0.000147 df C 11.919142 29.147541 20.072499 -0.000062 0.000002 -0.000020 df C 23.384104 32.317452 18.560950 0.000162 0.000016 0.000120 df C 22.319036 30.932011 6.543911 -0.000005 0.000092 -0.000046 df C 10.412794 30.313832 8.089508 -0.000126 -0.000045 -0.000114 df C 22.825491 21.503000 2.922303 -0.000074 -0.000026 -0.000122 df C 31.326121 27.834866 8.280472 0.000110 0.000044 -0.000024 df C 29.986900 29.140572 18.868391 0.000133 0.000076 0.000072 df C 21.888330 21.939213 23.743717 -0.000044 -0.000104 0.000119 df C 31.154304 19.570465 20.326416 0.000053 0.000017 0.000066 df C 28.150745 8.111949 18.384680 -0.000029 -0.000065 0.000061 df C 27.756991 10.149478 6.479068 0.000062 -0.000076 -0.000003 df C 33.120416 20.702646 8.428732 0.000027 0.000165 -0.000119 df C 19.399316 14.520449 2.781891 0.000039 0.000131 -0.000080 df C 20.505969 3.811458 7.824308 -0.000043 -0.000148 -0.000029 df C 22.066088 4.023074 18.466544 -0.000004 -0.000128 0.000022 df C 19.812563 14.462903 23.626997 -0.000065 0.000064 0.000114 df H 6.105562 14.352481 4.942317 -0.000048 -0.000139 -0.000111 df H 6.617069 17.698582 5.294843 0.000157 0.000140 -0.000106 df H 6.456221 15.721084 8.039417 0.000277 -0.000312 0.000250 df H 11.816131 5.312826 6.731123 -0.000170 0.000235 -0.000023 df H 14.188405 4.146643 8.852633 -0.000123 -0.000240 0.000221 df H 14.901268 6.740861 6.760763 0.000085 0.000409 -0.000083 df H 5.953040 17.295936 19.195947 0.000354 0.000087 0.000204 df H 3.943175 14.556090 19.094939 0.000160 -0.000159 0.000009 df H 3.344569 17.160694 17.011234 -0.000113 -0.000048 -0.000142 df H 14.942491 6.893327 20.681681 0.000211 0.000041 0.000169 df H 13.043372 7.245184 17.898715 -0.000223 0.000245 -0.000222 df H 11.556575 7.091962 20.953355 -0.000198 0.000084 0.000029 df H 4.136085 23.490618 20.307488 0.000238 0.000047 0.000225 df H 3.805867 21.437097 17.624159 0.000197 -0.000306 -0.000223 df H 2.988406 24.720721 17.355652 0.000055 0.000131 -0.000254 df H 3.247491 24.940386 8.478150 -0.000133 -0.000200 0.000264 df H 5.028328 25.073481 5.588052 0.000033 -0.000244 -0.000238 df H 6.002994 26.913360 8.273146 0.000311 -0.000062 0.000240 df H 14.473782 19.171931 3.494546 -0.000090 0.000010 0.000527 df H 17.049920 20.851193 2.038029 0.000400 0.000211 0.000155 df H 13.848971 21.600083 1.198496 -0.000097 0.000048 -0.000035 df H 15.103408 21.778894 22.820883 0.000040 0.000157 -0.000469 df H 15.900295 18.820756 24.301721 0.000183 -0.000433 -0.000066 df H 12.982578 20.374208 25.075056 -0.000077 0.000099 -0.000060 df H 12.150106 30.888359 21.177043 0.000128 0.000210 0.000006 df H 10.311012 28.050102 20.784737 0.000045 -0.000130 0.000098 df H 11.618167 29.603993 18.074994 0.000301 0.000049 -0.000175 df H 22.468309 33.763781 19.732044 -0.000216 -0.000027 -0.000066 df H 25.083713 33.111181 17.674149 0.000177 0.000116 -0.000239 df H 23.874256 30.668898 19.719946 -0.000240 -0.000365 0.000221 df H 22.467122 31.437318 8.546613 -0.000329 -0.000128 0.000182 df H 21.561198 32.524666 5.451698 -0.000160 0.000108 -0.000066 df H 24.185541 30.391258 5.821870 0.000069 -0.000239 -0.000202 df H 8.557934 30.497281 9.001702 -0.000108 0.000157 0.000309 df H 10.466953 28.628406 6.882776 0.000426 -0.000196 -0.000130 df H 10.805703 32.009174 6.959342 0.000313 0.000186 0.000028 df H 21.756215 19.906626 2.143190 -0.000097 -0.000439 0.000194 df H 24.002494 22.358166 1.444234 0.000077 0.000076 0.000004 df H 21.536996 22.917942 3.713212 0.000086 0.000110 0.000580 df H 31.392222 28.047983 6.217993 -0.000246 -0.000006 -0.000175 df H 32.390234 26.160810 8.858400 -0.000216 -0.000272 0.000242 df H 32.111254 29.526229 9.188690 -0.000132 0.000177 0.000204 df H 28.583583 30.527976 18.254137 -0.000324 -0.000064 -0.000256 df H 31.838147 29.587140 18.045482 0.000147 -0.000109 -0.000267 df H 30.113676 29.118366 20.938505 -0.000072 -0.000235 0.000192 df H 20.077674 21.184613 24.415133 -0.000454 0.000079 -0.000242 df H 22.882923 22.884095 25.299467 0.000181 0.000099 0.000070 df H 23.058518 20.416257 22.968411 0.000085 0.000065 -0.000562 df H 30.997693 21.494665 21.080699 -0.000194 0.000109 0.000169 df H 31.741235 19.644364 18.342020 -0.000205 -0.000291 -0.000202 df H 32.514665 18.467127 21.438560 0.000040 -0.000285 0.000070 df H 27.982955 6.280777 17.423107 0.000118 -0.000139 -0.000204 df H 26.469051 8.481543 19.540278 -0.000147 0.000384 0.000225 df H 29.845703 8.116458 19.580353 -0.000006 0.000147 0.000016 df H 28.058909 9.709456 8.480285 0.000172 0.000358 0.000261 df H 29.552516 10.054354 5.444462 0.000148 0.000122 -0.000122 df H 26.391446 8.815055 5.671578 -0.000267 -0.000011 -0.000123 df H 34.202430 22.184452 9.396903 0.000141 0.000010 0.000219 df H 31.654331 21.545105 7.228297 -0.000393 -0.000221 -0.000122 df H 34.403883 19.545964 7.279897 0.000087 -0.000226 0.000031 df H 21.260338 14.887197 3.613531 0.000010 -0.000155 0.000504 df H 18.569257 16.277025 2.057580 -0.000326 0.000254 0.000155 df H 19.567095 13.132871 1.249196 0.000164 -0.000083 0.000008 df H 18.513067 3.724343 8.364172 -0.000240 0.000230 0.000255 df H 21.554704 2.258641 8.713793 0.000287 -0.000024 0.000236 df H 20.697284 3.707360 5.761554 0.000128 0.000306 -0.000190 df H 23.992963 4.545918 17.932174 0.000094 0.000340 -0.000157 df H 21.541324 2.225274 17.574910 -0.000103 -0.000046 -0.000151 df H 21.917831 3.858110 20.529053 -0.000123 0.000074 0.000166 df H 20.043627 16.381612 24.376239 0.000361 0.000305 -0.000158 df H 20.102854 13.076937 25.142486 -0.000061 -0.000146 -0.000009 df H 17.928033 14.228377 22.800692 0.000020 -0.000174 -0.000534 df binding energy -20.8732551Ha -567.99041eV -13098.427kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0514349Ha Electrostatic = -1.1110361Ha Exchange-correlation = 7.3907501Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4074565Ha ===================== Total DFT-D energy = -18979.0556652Ha Total Energy Binding E Time Iter Ef -18979.055665Ha -20.8732551Ha 4.8m 14 Df binding energy extrapolated to T=0K -20.8732551 Ha -567.99041 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 10 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345247 9.700815 9.324101 2 S 6.762875 9.602856 11.158382 3 Au 9.034445 11.304469 4.638169 4 S 7.983640 12.408790 2.747176 5 Au 9.528792 12.948589 7.016973 6 Au 11.861748 14.499770 7.612137 7 Au 6.819292 13.692994 6.448643 8 Au 7.688774 8.122262 6.935619 9 Au 5.148399 9.358496 7.409924 10 Au 8.402762 5.395641 6.398216 11 Au 12.299345 11.873358 7.067471 12 Au 13.540510 10.576513 9.149842 13 Au 11.358554 13.410412 4.990687 14 Au 14.805524 10.935743 6.584584 15 Au 7.218718 11.056372 6.955177 16 S 3.590574 7.718351 8.212979 17 S 16.789054 9.877653 5.751982 18 Au 12.793127 8.942394 7.041111 19 Au 10.511819 11.507853 9.384726 20 S 11.187771 12.864942 11.281235 21 Au 11.663166 10.255314 4.679831 22 S 13.186356 10.695077 2.844753 23 Au 12.946984 6.126017 7.551243 24 S 10.693821 14.930222 3.222369 25 S 11.213866 16.641767 8.472699 26 Au 10.463169 7.065508 6.984994 27 S 15.107322 5.576638 8.432023 28 Au 12.305387 7.191556 4.951921 29 S 14.001418 7.060829 3.215898 30 S 14.840320 9.559825 10.928320 31 Au 8.677822 6.579724 9.014160 32 S 7.125168 5.917395 10.751405 33 S 6.511592 4.226107 5.502670 34 S 6.769048 15.940204 5.614301 35 Au 11.000338 8.726945 9.361347 36 S 11.798441 7.413398 11.240000 37 Au 9.446067 8.509115 4.613251 38 S 9.096934 7.024324 2.729389 39 Au 7.655549 12.780476 9.049658 40 Au 6.455924 9.467125 4.845408 41 S 5.545349 8.122953 3.048636 42 S 7.817816 14.402587 10.848254 43 Au 5.381917 6.800859 9.436289 44 Au 6.004815 6.201878 4.325474 45 Au 9.483130 15.512052 9.607825 46 Au 8.760640 15.435924 4.464141 47 Au 14.983966 7.598263 9.636322 48 Au 15.377570 8.441418 4.533118 49 Au 10.317625 5.327535 3.795411 50 S 11.624545 3.587687 4.696797 51 Au 10.999747 3.758452 6.959816 52 Au 11.167958 5.433052 10.154070 53 S 10.462167 3.392211 9.222129 54 Au 14.006768 12.602626 3.938293 55 S 14.813402 14.603612 4.878306 56 Au 14.910270 13.992107 7.148730 57 Au 13.255938 13.311196 10.269780 58 S 15.417321 13.726581 9.434061 59 Au 5.885079 12.165507 3.766662 60 S 3.707459 11.853335 4.601455 61 Au 4.094304 12.246886 6.891435 62 Au 5.380127 11.161843 10.076208 63 S 3.972373 12.818907 9.172640 64 Au 9.997861 10.000481 6.999967 65 C 3.732297 8.372229 3.206340 66 C 7.109988 3.089193 4.189205 67 C 2.550467 8.500539 9.510366 68 C 6.995904 4.098231 10.530984 69 C 2.260162 12.357826 9.653241 70 C 2.721512 13.302232 4.052511 71 C 7.991973 11.108633 1.446855 72 C 7.597649 10.581736 12.472194 73 C 6.307338 15.424215 10.621909 74 C 12.374335 17.101659 9.822032 75 C 11.810725 16.368515 3.462889 76 C 5.510213 16.041389 4.280784 77 C 12.078730 11.378897 1.546416 78 C 16.577070 14.729577 4.381837 79 C 15.868384 15.420526 9.984723 80 C 11.582805 11.609732 12.564634 81 C 16.486148 10.356244 10.756276 82 C 14.896733 4.292659 9.728753 83 C 14.688367 5.370873 3.428575 84 C 17.526569 10.955368 4.460293 85 C 10.265676 7.683890 1.472113 86 C 10.851292 2.016937 4.140446 87 C 11.676871 2.128919 9.772074 88 C 10.484357 7.653439 12.502869 89 H 3.230924 7.595006 2.615362 90 H 3.501602 9.365686 2.801910 91 H 3.416485 8.319240 4.254276 92 H 6.252827 2.811426 3.561957 93 H 7.508181 2.194309 4.684611 94 H 7.885411 3.567110 3.577642 95 H 3.150213 9.152615 10.158058 96 H 2.086638 7.702751 10.104606 97 H 1.769870 9.081048 9.001957 98 H 7.907226 3.647792 10.944274 99 H 6.902255 3.833986 9.471592 100 H 6.115476 3.752905 11.088038 101 H 2.188722 12.430700 10.746260 102 H 2.013978 11.344023 9.326303 103 H 1.581396 13.081642 9.184216 104 H 1.718498 13.197884 4.486444 105 H 2.660876 13.268315 2.957070 106 H 3.176647 14.241937 4.377961 107 H 7.659196 10.145349 1.849234 108 H 9.022429 11.033976 1.078479 109 H 7.328560 11.430272 0.634217 110 H 7.992379 11.524894 12.076291 111 H 8.414074 9.959515 12.859917 112 H 6.870085 10.781567 13.269148 113 H 6.429559 16.345416 11.206409 114 H 5.456353 14.843475 10.998809 115 H 6.148069 15.665758 9.564875 116 H 11.889717 17.867023 10.441748 117 H 13.273729 17.521682 9.352757 118 H 12.633712 16.229282 10.435346 119 H 11.889089 16.635912 4.522673 120 H 11.409695 17.211312 2.884915 121 H 12.798437 16.082361 3.080801 122 H 4.528664 16.138466 4.763496 123 H 5.538873 15.149500 3.642208 124 H 5.718132 16.938525 3.682725 125 H 11.512893 10.534133 1.134127 126 H 12.701573 11.831432 0.764256 127 H 11.396887 12.127652 1.964947 128 H 16.612048 14.842353 3.290420 129 H 17.140174 13.843704 4.687664 130 H 16.992544 15.624608 4.862445 131 H 15.125781 16.154709 9.659673 132 H 16.848022 15.656840 9.549258 133 H 15.935471 15.408776 11.080180 134 H 10.624648 11.210414 12.919932 135 H 12.109121 12.109741 13.387901 136 H 12.202042 10.803818 12.154359 137 H 16.403273 11.374487 11.155426 138 H 16.796738 10.395350 9.706179 139 H 17.206020 9.772383 11.344797 140 H 14.807942 3.323644 9.219911 141 H 14.006818 4.488239 10.340270 142 H 15.793666 4.295045 10.361476 143 H 14.848135 5.138023 4.487574 144 H 15.638518 5.320535 2.881085 145 H 13.965752 4.664726 3.001270 146 H 18.099146 11.739506 4.972627 147 H 16.750751 11.401179 3.825050 148 H 18.205751 10.343279 3.852356 149 H 11.250486 7.877965 1.912198 150 H 9.826428 8.613431 1.088824 151 H 10.354461 6.949616 0.661046 152 H 9.796693 1.970838 4.426129 153 H 11.406258 1.195221 4.611141 154 H 10.952531 1.961851 3.048883 155 H 12.696529 2.405596 9.489298 156 H 11.399178 1.177565 9.300242 157 H 11.598417 2.041624 10.863507 158 H 10.606631 8.668776 12.899350 159 H 10.637972 6.920017 13.304831 160 H 9.487106 7.529333 12.065606 ---------------------------------------------------------------------- Energy is -20.873255140 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -18979.0556652 -0.0000245 0.000580 0.004588 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648185Ha -20.4657749Ha 1.55E-02 4.8m 1 Ef -18978.640439Ha -20.4580289Ha 1.21E-02 4.9m 2 Ef -18978.648909Ha -20.4664985Ha 2.42E-03 4.9m 3 Ef -18978.648295Ha -20.4658849Ha 1.15E-03 4.9m 4 Ef -18978.648215Ha -20.4658047Ha 8.16E-04 4.9m 5 Ef -18978.648178Ha -20.4657676Ha 5.50E-04 4.9m 6 Ef -18978.648175Ha -20.4657646Ha 9.08E-05 5.0m 7 Ef -18978.648194Ha -20.4657840Ha 3.90E-05 5.0m 8 Ef -18978.648198Ha -20.4657882Ha 1.72E-05 5.0m 9 Ef -18978.648199Ha -20.4657893Ha 1.05E-05 5.0m 10 Ef -18978.648201Ha -20.4657910Ha 3.78E-06 5.1m 11 Ef -18978.648202Ha -20.4657918Ha 1.74E-06 5.1m 12 Ef -18978.648202Ha -20.4657921Ha 9.39E-07 5.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16051Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11652Ha -3.171eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770647 18.331225 17.620990 -0.000047 -0.000038 -0.000171 df S 12.778836 18.147525 21.086913 0.000042 -0.000057 -0.000477 df Au 17.072427 21.363175 8.765957 0.000047 0.000212 0.000377 df S 15.087051 23.448450 5.191070 -0.000022 0.000069 0.000449 df Au 18.007610 24.469048 13.259546 0.000153 -0.000176 0.000007 df Au 22.415505 27.399376 14.385539 0.000028 -0.000022 -0.000023 df Au 12.887319 25.875726 12.185462 0.000072 -0.000207 0.000010 df Au 14.531252 15.350166 13.106456 0.000247 0.000175 0.000036 df Au 9.728626 17.684861 14.002445 0.000072 0.000094 -0.000107 df Au 15.879877 10.196329 12.090089 0.000170 0.000081 -0.000017 df Au 23.241725 22.436910 13.355963 -0.000333 -0.000151 -0.000046 df Au 25.586755 19.986979 17.290290 -0.000101 -0.000143 -0.000162 df Au 21.466651 25.341063 9.432008 -0.000368 0.000119 -0.000093 df Au 27.978040 20.667617 12.443665 0.000119 -0.000024 -0.000055 df Au 13.640757 20.893938 13.144040 0.000255 -0.000100 -0.000046 df S 6.785644 14.584757 15.520106 0.000107 -0.000135 -0.000254 df S 31.725762 18.666290 10.869604 -0.000080 -0.000222 0.000196 df Au 24.174940 16.900217 13.305041 -0.000187 0.000149 -0.000024 df Au 19.862653 21.746385 17.734740 -0.000145 0.000137 -0.000275 df S 21.142377 24.310267 21.318406 -0.000145 0.000011 -0.000428 df Au 22.039131 19.378248 8.843131 0.000181 -0.000323 0.000348 df S 24.917829 20.211462 5.375190 0.000045 0.000010 0.000564 df Au 24.465114 11.577125 14.270336 0.000060 -0.000051 -0.000020 df S 20.208511 28.214553 6.090618 -0.000140 -0.000358 0.000104 df S 21.191029 31.448083 16.010712 -0.000311 -0.000041 -0.000155 df Au 19.772005 13.351470 13.200210 -0.000287 0.000142 0.000133 df S 28.548297 10.538362 15.934103 -0.000028 0.000336 -0.000201 df Au 23.253656 13.589830 9.359884 0.000115 0.000094 0.000087 df S 26.458670 13.342515 6.078578 -0.000096 0.000493 -0.000012 df S 28.045251 18.064607 20.650687 -0.000435 -0.000025 -0.000029 df Au 16.397997 12.433986 17.033537 -0.000108 0.000085 0.000044 df S 13.463595 11.181753 20.317603 0.000195 0.000527 -0.000289 df S 12.304993 7.986216 10.398639 -0.000176 0.000306 0.000112 df S 12.791845 30.122767 10.608960 0.000276 -0.000059 0.000239 df Au 20.788064 16.491369 17.688801 0.000145 -0.000012 -0.000356 df S 22.294942 14.009495 21.240982 0.000021 -0.000025 -0.000527 df Au 17.849798 16.080908 8.717658 0.000007 -0.000001 0.000199 df S 17.191816 13.272920 5.157882 -0.000141 0.000223 0.000318 df Au 14.467309 24.152506 17.099910 0.000089 0.000133 -0.000035 df Au 12.199821 17.890584 9.158208 -0.000015 -0.000178 -0.000157 df S 10.478946 15.349414 5.762158 0.000393 0.000270 0.000192 df S 14.773757 27.217843 20.499944 0.000207 -0.000439 -0.000013 df Au 10.167788 12.849287 17.834114 0.000041 -0.000015 0.000068 df Au 11.344949 11.717736 8.173063 -0.000006 -0.000045 -0.000001 df Au 17.919776 29.316706 18.157074 -0.000035 -0.000002 -0.000080 df Au 16.554677 29.171848 8.434384 -0.000055 -0.000043 0.000043 df Au 28.319392 14.356952 18.211536 -0.000018 -0.000109 0.000006 df Au 29.061313 15.950710 8.565396 -0.000087 -0.000160 -0.000054 df Au 19.499033 10.066915 7.171030 0.000013 -0.000182 0.000090 df S 21.967730 6.779009 8.875091 -0.000072 0.000527 0.000104 df Au 20.787679 7.100616 13.151647 -0.000119 -0.000107 -0.000019 df Au 21.104914 10.266164 19.191375 0.000196 -0.000087 0.000179 df S 19.772058 6.410906 17.427172 -0.000250 0.000392 -0.000242 df Au 26.469859 23.816190 7.439227 0.000164 -0.000077 -0.000090 df S 27.993866 27.596054 9.218761 -0.000398 -0.000034 0.000027 df Au 28.179155 26.442371 13.509788 0.000108 0.000046 0.000170 df Au 25.050850 25.154599 19.409224 0.000056 0.000154 0.000018 df S 29.134282 25.939857 17.828627 -0.000285 -0.000298 -0.000291 df Au 11.120881 22.990344 7.116396 -0.000141 0.000093 0.000079 df S 7.006471 22.400965 8.695667 0.000399 -0.000387 0.000185 df Au 7.735649 23.145655 13.022841 -0.000031 -0.000123 -0.000100 df Au 10.166103 21.092481 19.041868 -0.000196 -0.000329 0.000060 df S 7.507007 24.224221 17.334167 0.000323 0.000156 -0.000067 df Au 18.892050 18.897947 13.227908 -0.000045 -0.000078 -0.000007 df C 7.051645 15.822096 6.059455 -0.000426 0.000063 0.000048 df C 13.436506 5.836352 7.916088 0.000228 -0.000268 -0.000302 df C 4.818760 16.064015 17.971974 -0.000183 0.000266 0.000351 df C 13.221106 7.742753 19.900426 0.000030 -0.000412 -0.000064 df C 4.269832 23.353306 18.242600 -0.000469 -0.000137 0.000124 df C 5.142332 25.139462 7.657279 -0.000292 0.000275 -0.000166 df C 15.101710 20.991222 2.731894 0.000092 -0.000339 -0.000285 df C 14.357230 19.997566 23.570853 0.000405 0.000206 0.000257 df C 11.917394 29.148028 20.072754 -0.000286 0.000240 -0.000035 df C 23.385145 32.318041 18.561184 0.000396 0.000026 0.000321 df C 22.320695 30.933204 6.544703 0.000264 0.000303 0.000024 df C 10.411140 30.313693 8.088919 -0.000308 0.000019 -0.000307 df C 22.824771 21.504101 2.919918 -0.000355 0.000072 -0.000227 df C 31.327860 27.835054 8.279867 0.000411 0.000068 -0.000101 df C 29.987347 29.141851 18.869192 0.000116 0.000354 0.000086 df C 21.889316 21.938480 23.745909 0.000017 -0.000333 0.000290 df C 31.156110 19.571793 20.326062 0.000355 0.000162 0.000023 df C 28.150451 8.110543 18.384752 -0.000167 -0.000275 0.000248 df C 27.757107 10.147499 6.479105 0.000150 -0.000371 0.000016 df C 33.120945 20.703759 8.428240 0.000169 0.000287 -0.000350 df C 19.400052 14.520082 2.779766 0.000249 0.000303 -0.000265 df C 20.505521 3.809884 7.823647 -0.000175 -0.000368 -0.000074 df C 22.067314 4.021961 18.466930 0.000246 -0.000257 0.000096 df C 19.811308 14.462616 23.629147 -0.000333 0.000151 0.000257 df H 6.105976 14.352717 4.942730 0.000068 -0.000069 -0.000063 df H 6.616544 17.698652 5.293643 0.000165 0.000035 -0.000072 df H 6.453674 15.722879 8.039127 0.000260 -0.000303 0.000145 df H 11.816544 5.310965 6.731969 -0.000071 0.000271 0.000067 df H 14.189709 4.146294 8.852461 -0.000166 -0.000124 0.000128 df H 14.901021 6.739652 6.760186 0.000009 0.000337 -0.000014 df H 5.952041 17.295732 19.195591 0.000255 -0.000009 0.000097 df H 3.941849 14.556496 19.094377 0.000177 -0.000119 -0.000022 df H 3.344300 17.161168 17.010807 -0.000076 -0.000075 -0.000094 df H 14.942794 6.892112 20.682000 0.000097 0.000069 0.000121 df H 13.044321 7.243135 17.898849 -0.000211 0.000237 -0.000117 df H 11.557384 7.091594 20.953292 -0.000103 0.000189 -0.000008 df H 4.135174 23.490748 20.307746 0.000226 0.000042 0.000092 df H 3.805189 21.437987 17.624683 0.000239 -0.000135 -0.000163 df H 2.986792 24.720937 17.356947 0.000043 0.000074 -0.000196 df H 3.247244 24.941479 8.476767 -0.000007 -0.000190 0.000198 df H 5.028150 25.075556 5.587560 0.000020 -0.000213 -0.000110 df H 6.001895 26.914975 8.272520 0.000255 -0.000163 0.000191 df H 14.472584 19.170611 3.490404 -0.000051 0.000092 0.000411 df H 17.048418 20.850712 2.035619 0.000226 0.000233 0.000191 df H 13.848523 21.600567 1.196791 -0.000029 0.000016 0.000003 df H 15.102584 21.780266 22.824694 -0.000008 0.000007 -0.000336 df H 15.899702 18.822048 24.303450 0.000068 -0.000315 -0.000075 df H 12.981944 20.373346 25.076598 -0.000008 0.000062 -0.000129 df H 12.148738 30.888061 21.177428 0.000131 0.000057 -0.000070 df H 10.310128 28.049853 20.785251 0.000086 -0.000095 0.000078 df H 11.616326 29.604166 18.075479 0.000310 0.000022 -0.000094 df H 22.468709 33.763869 19.731955 -0.000183 -0.000073 -0.000121 df H 25.083959 33.112442 17.674510 0.000072 0.000066 -0.000141 df H 23.876026 30.669912 19.719601 -0.000247 -0.000231 0.000136 df H 22.469381 31.439464 8.546806 -0.000309 -0.000114 0.000078 df H 21.561968 32.524508 5.451831 -0.000143 -0.000011 -0.000022 df H 24.186186 30.391880 5.821974 -0.000079 -0.000186 -0.000151 df H 8.556908 30.497094 9.001518 -0.000010 0.000141 0.000225 df H 10.464808 28.628181 6.882727 0.000391 -0.000125 -0.000086 df H 10.803647 32.008574 6.958768 0.000274 0.000071 0.000106 df H 21.756696 19.908101 2.139662 -0.000016 -0.000294 0.000211 df H 24.003562 22.358349 1.443071 0.000041 0.000022 0.000059 df H 21.535885 22.919247 3.708624 0.000155 0.000023 0.000453 df H 31.393002 28.048301 6.217802 -0.000258 -0.000018 -0.000037 df H 32.391801 26.161197 8.857453 -0.000269 -0.000181 0.000209 df H 32.112490 29.526283 9.187916 -0.000165 0.000084 0.000140 df H 28.584462 30.528758 18.255004 -0.000175 -0.000200 -0.000186 df H 31.838512 29.588082 18.046753 0.000057 -0.000114 -0.000199 df H 30.114096 29.119593 20.938935 -0.000066 -0.000223 0.000065 df H 20.079121 21.184510 24.417970 -0.000308 0.000130 -0.000240 df H 22.882872 22.884843 25.300890 0.000102 0.000026 -0.000009 df H 23.059945 20.415288 22.972699 0.000029 0.000131 -0.000459 df H 30.998200 21.495365 21.080679 -0.000176 0.000002 0.000136 df H 31.743404 19.646033 18.342125 -0.000212 -0.000281 -0.000100 df H 32.515714 18.468741 21.438660 -0.000054 -0.000220 0.000015 df H 27.983065 6.279814 17.423123 0.000123 -0.000037 -0.000128 df H 26.469163 8.479880 19.540125 -0.000030 0.000343 0.000130 df H 29.845872 8.116092 19.579402 -0.000035 0.000176 -0.000046 df H 28.057992 9.706649 8.479916 0.000148 0.000372 0.000141 df H 29.552717 10.053322 5.445214 0.000059 0.000119 -0.000071 df H 26.392010 8.814101 5.670393 -0.000160 0.000077 -0.000064 df H 34.203110 22.184584 9.397126 0.000088 -0.000053 0.000166 df H 31.655470 21.547196 7.228178 -0.000315 -0.000227 -0.000083 df H 34.403887 19.547033 7.279678 0.000008 -0.000137 0.000105 df H 21.261492 14.886878 3.609541 -0.000084 -0.000163 0.000407 df H 18.569521 16.275837 2.055390 -0.000244 0.000113 0.000170 df H 19.565976 13.132087 1.247746 0.000133 0.000005 0.000091 df H 18.512952 3.723174 8.363045 -0.000094 0.000207 0.000205 df H 21.553534 2.256978 8.712895 0.000198 0.000045 0.000156 df H 20.697292 3.705933 5.761364 0.000121 0.000305 -0.000045 df H 23.994038 4.543920 17.932703 -0.000018 0.000299 -0.000119 df H 21.541355 2.224482 17.575664 -0.000097 -0.000016 -0.000129 df H 21.918104 3.858036 20.529115 -0.000140 0.000098 0.000060 df H 20.042626 16.380620 24.378702 0.000338 0.000129 -0.000187 df H 20.103671 13.076780 25.143929 -0.000065 -0.000062 -0.000077 df H 17.926472 14.227584 22.804831 0.000130 -0.000155 -0.000413 df binding energy -20.8732825Ha -567.99116eV -13098.444kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0550879Ha Electrostatic = -1.1069485Ha Exchange-correlation = 7.3903220Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4074904Ha ===================== Total DFT-D energy = -18979.0556925Ha Total Energy Binding E Time Iter Ef -18979.055693Ha -20.8732825Ha 5.2m 14 Df binding energy extrapolated to T=0K -20.8732825 Ha -567.99116 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 11 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345467 9.700466 9.324626 2 S 6.762269 9.603256 11.158714 3 Au 9.034339 11.304906 4.638745 4 S 7.983723 12.408385 2.746996 5 Au 9.529217 12.948463 7.016650 6 Au 11.861775 14.499125 7.612500 7 Au 6.819676 13.692844 6.448269 8 Au 7.689607 8.122958 6.935638 9 Au 5.148167 9.358425 7.409775 10 Au 8.403269 5.395665 6.397800 11 Au 12.298991 11.873102 7.067671 12 Au 13.539927 10.576654 9.149627 13 Au 11.359662 13.409913 4.991203 14 Au 14.805341 10.936832 6.584904 15 Au 7.218378 11.056596 6.955527 16 S 3.590808 7.717921 8.212886 17 S 16.788550 9.877775 5.751947 18 Au 12.792827 8.943210 7.040725 19 Au 10.510863 11.507691 9.384820 20 S 11.188064 12.864439 11.281215 21 Au 11.662606 10.254527 4.679583 22 S 13.185947 10.695445 2.844428 23 Au 12.946381 6.126351 7.551537 24 S 10.693883 14.930499 3.223016 25 S 11.213810 16.641609 8.472504 26 Au 10.462894 7.065294 6.985250 27 S 15.107108 5.576661 8.431964 28 Au 12.305305 7.191428 4.953037 29 S 14.001325 7.060555 3.216645 30 S 14.840907 9.559378 10.927873 31 Au 8.677446 6.579782 9.013760 32 S 7.124628 5.917129 10.751612 33 S 6.511522 4.226123 5.502723 34 S 6.769153 15.940282 5.614020 35 Au 11.000570 8.726857 9.360511 36 S 11.797975 7.413505 11.240243 37 Au 9.445706 8.509650 4.613186 38 S 9.097517 7.023727 2.729433 39 Au 7.655770 12.780956 9.048883 40 Au 6.455867 9.467289 4.846315 41 S 5.545219 8.122560 3.049203 42 S 7.817936 14.403062 10.848103 43 Au 5.380562 6.799550 9.437407 44 Au 6.003488 6.200759 4.324999 45 Au 9.482737 15.513733 9.608310 46 Au 8.760358 15.437077 4.463284 47 Au 14.985977 7.597372 9.637130 48 Au 15.378584 8.440752 4.532612 49 Au 10.318444 5.327182 3.794746 50 S 11.624822 3.587297 4.696496 51 Au 11.000366 3.757484 6.959552 52 Au 11.168240 5.432620 10.155638 53 S 10.462923 3.392505 9.222062 54 Au 14.007246 12.602985 3.936670 55 S 14.813716 14.603203 4.878358 56 Au 14.911766 13.992700 7.149072 57 Au 13.256339 13.311240 10.270919 58 S 15.417198 13.726781 9.434503 59 Au 5.884917 12.165966 3.765835 60 S 3.707665 11.854080 4.601549 61 Au 4.093529 12.248153 6.891391 62 Au 5.379670 11.161660 10.076523 63 S 3.972537 12.818906 9.172846 64 Au 9.997242 10.000363 6.999908 65 C 3.731570 8.372692 3.206526 66 C 7.110293 3.088465 4.189013 67 C 2.549978 8.500710 9.510359 68 C 6.996308 4.097289 10.530852 69 C 2.259498 12.358037 9.653568 70 C 2.721205 13.303230 4.052058 71 C 7.991481 11.108077 1.445656 72 C 7.597519 10.582256 12.473158 73 C 6.306413 15.424472 10.622044 74 C 12.374886 17.101971 9.822156 75 C 11.811603 16.369146 3.463308 76 C 5.509338 16.041315 4.280472 77 C 12.078349 11.379480 1.545154 78 C 16.577989 14.729676 4.381517 79 C 15.868621 15.421203 9.985147 80 C 11.583327 11.609343 12.565794 81 C 16.487104 10.356947 10.756089 82 C 14.896577 4.291914 9.728792 83 C 14.688429 5.369825 3.428595 84 C 17.526849 10.955957 4.460033 85 C 10.266065 7.683697 1.470989 86 C 10.851054 2.016104 4.140096 87 C 11.677520 2.128330 9.772278 88 C 10.483693 7.653287 12.504006 89 H 3.231143 7.595131 2.615580 90 H 3.501324 9.365723 2.801275 91 H 3.415137 8.320189 4.254123 92 H 6.253046 2.810442 3.562405 93 H 7.508871 2.194124 4.684520 94 H 7.885281 3.566470 3.577336 95 H 3.149685 9.152507 10.157869 96 H 2.085937 7.702966 10.104309 97 H 1.769727 9.081299 9.001731 98 H 7.907386 3.647149 10.944443 99 H 6.902757 3.832902 9.471663 100 H 6.115904 3.752710 11.088004 101 H 2.188240 12.430768 10.746397 102 H 2.013620 11.344494 9.326581 103 H 1.580542 13.081757 9.184901 104 H 1.718367 13.198462 4.485712 105 H 2.660783 13.269413 2.956810 106 H 3.176066 14.242792 4.377629 107 H 7.658562 10.144651 1.847043 108 H 9.021634 11.033722 1.077203 109 H 7.328323 11.430528 0.633314 110 H 7.991943 11.525621 12.078308 111 H 8.413760 9.960199 12.860832 112 H 6.869749 10.781110 13.269964 113 H 6.428835 16.345258 11.206613 114 H 5.455885 14.843343 10.999081 115 H 6.147095 15.665850 9.565132 116 H 11.889929 17.867070 10.441701 117 H 13.273859 17.522350 9.352948 118 H 12.634649 16.229818 10.435163 119 H 11.890285 16.637048 4.522775 120 H 11.410102 17.211228 2.884985 121 H 12.798778 16.082690 3.080856 122 H 4.528121 16.138367 4.763398 123 H 5.537738 15.149381 3.642182 124 H 5.717044 16.938208 3.682422 125 H 11.513147 10.534913 1.132260 126 H 12.702138 11.831529 0.763640 127 H 11.396300 12.128343 1.962519 128 H 16.612461 14.842522 3.290319 129 H 17.141003 13.843909 4.687162 130 H 16.993198 15.624636 4.862036 131 H 15.126246 16.155123 9.660132 132 H 16.848215 15.657339 9.549930 133 H 15.935693 15.409425 11.080407 134 H 10.625413 11.210360 12.921433 135 H 12.109094 12.110137 13.388654 136 H 12.202797 10.803305 12.156629 137 H 16.403541 11.374857 11.155415 138 H 16.797886 10.396233 9.706235 139 H 17.206575 9.773237 11.344850 140 H 14.808000 3.323135 9.219919 141 H 14.006878 4.487359 10.340189 142 H 15.793755 4.294851 10.360974 143 H 14.847650 5.136537 4.487378 144 H 15.638624 5.319989 2.881483 145 H 13.966050 4.664221 3.000643 146 H 18.099506 11.739576 4.972745 147 H 16.751353 11.402285 3.824987 148 H 18.205753 10.343844 3.852240 149 H 11.251097 7.877796 1.910087 150 H 9.826567 8.612802 1.087665 151 H 10.353868 6.949201 0.660279 152 H 9.796632 1.970219 4.425533 153 H 11.405639 1.194341 4.610665 154 H 10.952535 1.961095 3.048783 155 H 12.697098 2.404539 9.489578 156 H 11.399194 1.177145 9.300641 157 H 11.598561 2.041585 10.863540 158 H 10.606101 8.668251 12.900654 159 H 10.638405 6.919934 13.305594 160 H 9.486280 7.528913 12.067797 ---------------------------------------------------------------------- Energy is -20.873282456 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -18979.0556925 -0.0000273 0.000564 0.006740 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648211Ha -20.4658007Ha 1.55E-02 5.3m 1 Ef -18978.640457Ha -20.4580466Ha 1.21E-02 5.3m 2 Ef -18978.648935Ha -20.4665253Ha 2.42E-03 5.3m 3 Ef -18978.648314Ha -20.4659042Ha 1.14E-03 5.3m 4 Ef -18978.648234Ha -20.4658238Ha 8.08E-04 5.3m 5 Ef -18978.648197Ha -20.4657874Ha 5.45E-04 5.4m 6 Ef -18978.648195Ha -20.4657849Ha 9.06E-05 5.4m 7 Ef -18978.648214Ha -20.4658043Ha 3.90E-05 5.4m 8 Ef -18978.648218Ha -20.4658084Ha 1.73E-05 5.4m 9 Ef -18978.648220Ha -20.4658096Ha 1.05E-05 5.4m 10 Ef -18978.648221Ha -20.4658111Ha 4.50E-06 5.5m 11 Ef -18978.648222Ha -20.4658119Ha 1.91E-06 5.5m 12 Ef -18978.648222Ha -20.4658123Ha 9.41E-07 5.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16052Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11657Ha -3.172eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771249 18.330407 17.622567 0.000107 -0.000030 -0.000227 df S 12.777266 18.148594 21.088428 -0.000192 -0.000091 -0.000506 df Au 17.072083 21.363954 8.766823 0.000114 0.000184 0.000464 df S 15.087290 23.447345 5.189967 -0.000012 0.000230 0.000563 df Au 18.008439 24.468995 13.258731 0.000183 -0.000171 -0.000008 df Au 22.415810 27.397666 14.386487 0.000028 -0.000178 -0.000086 df Au 12.888153 25.875484 12.184448 0.000093 -0.000306 0.000051 df Au 14.532960 15.351636 13.106452 0.000299 0.000247 0.000001 df Au 9.727991 17.684764 14.002282 0.000083 0.000126 -0.000157 df Au 15.881045 10.196271 12.089048 0.000282 0.000121 0.000012 df Au 23.241333 22.436490 13.356535 -0.000277 -0.000081 -0.000057 df Au 25.585318 19.987443 17.289938 -0.000238 -0.000066 -0.000349 df Au 21.469654 25.339813 9.433411 -0.000274 -0.000031 0.000118 df Au 27.977588 20.670476 12.444636 0.000001 0.000070 0.000026 df Au 13.639529 20.894644 13.144986 0.000216 -0.000062 -0.000056 df S 6.786074 14.583874 15.520236 0.000247 -0.000206 -0.000340 df S 31.724610 18.666927 10.869237 -0.000131 -0.000370 0.000292 df Au 24.174474 16.902032 13.304113 -0.000200 0.000173 -0.000048 df Au 19.860493 21.745782 17.735395 -0.000235 0.000077 -0.000304 df S 21.143318 24.308996 21.318989 -0.000134 0.000184 -0.000564 df Au 22.037475 19.376782 8.841981 0.000045 -0.000427 0.000414 df S 24.916744 20.212368 5.373557 0.000213 -0.000046 0.000599 df Au 24.463510 11.577904 14.271049 -0.000129 0.000002 -0.000132 df S 20.208873 28.215751 6.092094 -0.000336 -0.000348 -0.000016 df S 21.191342 31.447737 16.010444 -0.000448 -0.000057 -0.000241 df Au 19.771736 13.350730 13.200648 -0.000226 0.000058 0.000147 df S 28.547801 10.537935 15.934228 0.000051 0.000424 -0.000217 df Au 23.253316 13.589507 9.362567 0.000046 0.000134 0.000283 df S 26.458571 13.341127 6.080460 -0.000134 0.000563 -0.000017 df S 28.047346 18.063527 20.649604 -0.000522 -0.000192 0.000042 df Au 16.397062 12.433982 17.032516 -0.000027 0.000146 -0.000150 df S 13.461972 11.180333 20.318535 0.000037 0.000585 -0.000132 df S 12.305081 7.985812 10.398615 -0.000279 0.000424 0.000201 df S 12.791705 30.123045 10.607919 0.000410 -0.000050 0.000333 df Au 20.788431 16.491155 17.687257 0.000107 0.000059 -0.000477 df S 22.293757 14.009798 21.242353 0.000178 -0.000093 -0.000580 df Au 17.848882 16.082228 8.717184 0.000032 0.000173 0.000300 df S 17.193472 13.271115 5.157528 -0.000230 -0.000036 0.000424 df Au 14.467734 24.153687 17.098111 0.000106 0.000058 -0.000221 df Au 12.199629 17.891011 9.160636 0.000074 -0.000118 0.000100 df S 10.478065 15.348045 5.763301 0.000474 0.000087 0.000052 df S 14.773762 27.219658 20.499588 0.000342 -0.000407 0.000057 df Au 10.164353 12.846039 17.836804 -0.000047 -0.000062 0.000091 df Au 11.341649 11.715010 8.171880 -0.000062 -0.000095 -0.000037 df Au 17.918847 29.320902 18.158405 -0.000045 0.000070 -0.000056 df Au 16.554054 29.174793 8.432187 -0.000071 -0.000003 -0.000002 df Au 28.324436 14.354890 18.213537 0.000073 -0.000148 0.000062 df Au 29.063965 15.949287 8.564209 0.000003 -0.000170 -0.000072 df Au 19.501071 10.066289 7.169241 -0.000043 -0.000080 0.000000 df S 21.968538 6.777280 8.874184 -0.000013 0.000595 0.000115 df Au 20.789404 7.098361 13.151016 -0.000108 -0.000158 -0.000054 df Au 21.105322 10.265216 19.195011 0.000223 -0.000106 0.000285 df S 19.774303 6.411073 17.427345 -0.000292 0.000461 -0.000211 df Au 26.470805 23.817203 7.435316 0.000181 -0.000064 -0.000187 df S 27.995222 27.595086 9.218862 -0.000557 -0.000059 0.000060 df Au 28.182725 26.443781 13.510397 0.000182 0.000097 0.000161 df Au 25.051774 25.154479 19.412037 0.000031 0.000148 0.000092 df S 29.134395 25.940775 17.830152 -0.000341 -0.000390 -0.000263 df Au 11.120679 22.991348 7.114221 -0.000104 0.000132 0.000004 df S 7.006417 22.403382 8.695636 0.000399 -0.000458 0.000242 df Au 7.733763 23.148999 13.022876 -0.000072 -0.000069 -0.000071 df Au 10.165258 21.092513 19.042569 -0.000219 -0.000357 0.000073 df S 7.506951 24.223999 17.334778 0.000523 0.000083 -0.000083 df Au 18.890578 18.897773 13.227772 -0.000111 -0.000118 -0.000032 df C 7.050389 15.823171 6.059848 -0.000587 0.000134 0.000137 df C 13.436951 5.834885 7.916006 0.000286 -0.000399 -0.000438 df C 4.817770 16.064074 17.971480 -0.000172 0.000382 0.000506 df C 13.222066 7.740930 19.900181 0.000087 -0.000566 -0.000148 df C 4.268799 23.354015 18.243259 -0.000576 -0.000237 0.000136 df C 5.141946 25.141615 7.656368 -0.000340 0.000364 -0.000181 df C 15.100346 20.990294 2.729268 0.000117 -0.000520 -0.000340 df C 14.356333 19.998588 23.572935 0.000589 0.000343 0.000253 df C 11.915451 29.148352 20.073145 -0.000410 0.000413 -0.000043 df C 23.385980 32.318799 18.561069 0.000529 -0.000000 0.000434 df C 22.322538 30.934385 6.545723 0.000460 0.000421 0.000093 df C 10.409362 30.313488 8.088558 -0.000385 0.000081 -0.000411 df C 22.824306 21.505477 2.917050 -0.000562 0.000135 -0.000215 df C 31.329619 27.835216 8.279196 0.000572 0.000074 -0.000133 df C 29.987785 29.143078 18.870154 0.000053 0.000515 0.000046 df C 21.890605 21.937960 23.748429 0.000060 -0.000482 0.000349 df C 31.158030 19.573335 20.325559 0.000550 0.000252 -0.000024 df C 28.150305 8.109043 18.384513 -0.000289 -0.000397 0.000366 df C 27.757060 10.145372 6.479132 0.000198 -0.000541 0.000023 df C 33.121425 20.704849 8.428064 0.000257 0.000315 -0.000493 df C 19.400691 14.519173 2.777297 0.000396 0.000429 -0.000353 df C 20.505164 3.808290 7.822852 -0.000257 -0.000460 -0.000072 df C 22.068614 4.020822 18.467315 0.000420 -0.000288 0.000123 df C 19.810094 14.462020 23.631666 -0.000509 0.000208 0.000280 df H 6.106429 14.353152 4.943383 0.000208 0.000023 -0.000002 df H 6.615621 17.698667 5.292170 0.000135 -0.000083 -0.000012 df H 6.449939 15.725706 8.038500 0.000197 -0.000268 0.000011 df H 11.817215 5.308112 6.733001 0.000053 0.000289 0.000149 df H 14.191671 4.146041 8.852035 -0.000202 0.000029 -0.000016 df H 14.900661 6.737553 6.759451 -0.000075 0.000203 0.000075 df H 5.950332 17.295454 19.194959 0.000109 -0.000112 -0.000036 df H 3.939846 14.557223 19.093645 0.000183 -0.000057 -0.000041 df H 3.344079 17.161885 17.010383 -0.000028 -0.000092 -0.000001 df H 14.943031 6.890421 20.682229 -0.000057 0.000082 0.000040 df H 13.045894 7.240087 17.899224 -0.000178 0.000192 0.000019 df H 11.558625 7.090821 20.953202 0.000028 0.000317 -0.000054 df H 4.133645 23.490853 20.307932 0.000170 0.000024 -0.000085 df H 3.803945 21.439380 17.625626 0.000268 0.000089 -0.000069 df H 2.984622 24.721098 17.358959 0.000007 -0.000019 -0.000099 df H 3.246953 24.943206 8.474639 0.000147 -0.000159 0.000101 df H 5.027894 25.078614 5.587104 -0.000011 -0.000150 0.000066 df H 6.000057 26.917332 8.271409 0.000152 -0.000283 0.000102 df H 14.471078 19.168764 3.484320 0.000015 0.000166 0.000224 df H 17.046076 20.849738 2.032159 -0.000007 0.000232 0.000222 df H 13.847981 21.601190 1.194555 0.000072 -0.000045 0.000054 df H 15.101488 21.782043 22.830235 -0.000035 -0.000170 -0.000145 df H 15.898795 18.824226 24.305831 -0.000069 -0.000132 -0.000075 df H 12.981123 20.372103 25.078815 0.000103 0.000015 -0.000214 df H 12.146730 30.887553 21.178033 0.000131 -0.000119 -0.000149 df H 10.308858 28.049670 20.785810 0.000112 -0.000030 0.000040 df H 11.613436 29.604351 18.076294 0.000292 -0.000012 0.000006 df H 22.469512 33.764075 19.732009 -0.000110 -0.000121 -0.000170 df H 25.084153 33.114003 17.675200 -0.000058 -0.000014 0.000017 df H 23.878720 30.671608 19.718932 -0.000224 -0.000041 0.000023 df H 22.472819 31.442456 8.546925 -0.000249 -0.000074 -0.000053 df H 21.563208 32.524302 5.452058 -0.000111 -0.000154 0.000033 df H 24.187127 30.392985 5.822351 -0.000236 -0.000098 -0.000075 df H 8.555583 30.496636 9.000949 0.000122 0.000104 0.000073 df H 10.461394 28.628081 6.882807 0.000303 -0.000003 -0.000016 df H 10.800517 32.007660 6.957873 0.000201 -0.000074 0.000188 df H 21.757369 19.910505 2.134696 0.000075 -0.000079 0.000223 df H 24.004908 22.358560 1.441458 -0.000034 -0.000063 0.000137 df H 21.534209 22.920926 3.701884 0.000204 -0.000085 0.000257 df H 31.394409 28.048751 6.217634 -0.000233 -0.000032 0.000130 df H 32.394258 26.162001 8.855887 -0.000311 -0.000048 0.000148 df H 32.114350 29.526207 9.186677 -0.000177 -0.000031 0.000049 df H 28.585896 30.530073 18.256433 0.000023 -0.000342 -0.000079 df H 31.838892 29.589485 18.048736 -0.000066 -0.000103 -0.000092 df H 30.114745 29.121541 20.939397 -0.000050 -0.000184 -0.000119 df H 20.081505 21.184187 24.422066 -0.000089 0.000171 -0.000211 df H 22.882647 22.885791 25.302771 -0.000018 -0.000094 -0.000116 df H 23.061778 20.413828 22.979053 -0.000052 0.000192 -0.000288 df H 30.999126 21.496262 21.080441 -0.000118 -0.000130 0.000081 df H 31.746575 19.648653 18.342433 -0.000197 -0.000240 0.000041 df H 32.517167 18.471212 21.438756 -0.000165 -0.000124 -0.000053 df H 27.983035 6.278619 17.423329 0.000105 0.000091 -0.000006 df H 26.469377 8.477169 19.539709 0.000108 0.000254 0.000002 df H 29.846130 8.115341 19.578197 -0.000067 0.000199 -0.000115 df H 28.056555 9.702394 8.479194 0.000109 0.000359 -0.000035 df H 29.552873 10.051793 5.446323 -0.000057 0.000096 -0.000007 df H 26.393002 8.812748 5.668921 -0.000003 0.000176 0.000031 df H 34.203866 22.184821 9.397173 0.000009 -0.000118 0.000063 df H 31.657454 21.550288 7.228163 -0.000173 -0.000213 -0.000030 df H 34.403859 19.548664 7.279250 -0.000076 -0.000015 0.000168 df H 21.263113 14.886690 3.603653 -0.000172 -0.000133 0.000258 df H 18.570232 16.274079 2.052256 -0.000104 -0.000046 0.000162 df H 19.564294 13.131057 1.245709 0.000090 0.000128 0.000182 df H 18.512958 3.721332 8.361243 0.000109 0.000148 0.000120 df H 21.551689 2.254733 8.711465 0.000059 0.000138 0.000032 df H 20.697125 3.703602 5.761188 0.000092 0.000266 0.000156 df H 23.995465 4.540830 17.933577 -0.000158 0.000218 -0.000057 df H 21.541546 2.223481 17.576852 -0.000069 0.000026 -0.000085 df H 21.918677 3.857789 20.529080 -0.000146 0.000121 -0.000088 df H 20.040802 16.379088 24.382222 0.000270 -0.000090 -0.000205 df H 20.104850 13.076672 25.145929 -0.000074 0.000055 -0.000157 df H 17.924250 14.226762 22.810922 0.000227 -0.000104 -0.000230 df binding energy -20.8733192Ha -567.99216eV -13098.467kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0586660Ha Electrostatic = -1.1036850Ha Exchange-correlation = 7.3906164Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4075069Ha ===================== Total DFT-D energy = -18979.0557292Ha Total Energy Binding E Time Iter Ef -18979.055729Ha -20.8733192Ha 5.6m 14 Df binding energy extrapolated to T=0K -20.8733192 Ha -567.99216 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 12 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345786 9.700034 9.325461 2 S 6.761438 9.603822 11.159516 3 Au 9.034157 11.305317 4.639203 4 S 7.983850 12.407801 2.746412 5 Au 9.529655 12.948435 7.016218 6 Au 11.861936 14.498220 7.613001 7 Au 6.820117 13.692716 6.447732 8 Au 7.690511 8.123736 6.935636 9 Au 5.147831 9.358374 7.409689 10 Au 8.403887 5.395634 6.397249 11 Au 12.298784 11.872879 7.067974 12 Au 13.539167 10.576899 9.149441 13 Au 11.361252 13.409251 4.991946 14 Au 14.805102 10.938345 6.585418 15 Au 7.217728 11.056970 6.956027 16 S 3.591036 7.717454 8.212955 17 S 16.787940 9.878112 5.751753 18 Au 12.792581 8.944170 7.040234 19 Au 10.509720 11.507372 9.385167 20 S 11.188562 12.863767 11.281523 21 Au 11.661729 10.253751 4.678975 22 S 13.185373 10.695925 2.843564 23 Au 12.945532 6.126763 7.551914 24 S 10.694075 14.931132 3.223797 25 S 11.213975 16.641426 8.472362 26 Au 10.462752 7.064902 6.985482 27 S 15.106846 5.576435 8.432030 28 Au 12.305125 7.191258 4.954457 29 S 14.001273 7.059820 3.217641 30 S 14.842016 9.558807 10.927300 31 Au 8.676952 6.579780 9.013219 32 S 7.123769 5.916377 10.752106 33 S 6.511569 4.225910 5.502710 34 S 6.769079 15.940429 5.613469 35 Au 11.000764 8.726744 9.359693 36 S 11.797348 7.413666 11.240969 37 Au 9.445222 8.510348 4.612935 38 S 9.098393 7.022772 2.729246 39 Au 7.655995 12.781581 9.047931 40 Au 6.455766 9.467515 4.847600 41 S 5.544753 8.121836 3.049808 42 S 7.817938 14.404023 10.847915 43 Au 5.378744 6.797831 9.438830 44 Au 6.001742 6.199316 4.324372 45 Au 9.482246 15.515953 9.609014 46 Au 8.760028 15.438636 4.462121 47 Au 14.988646 7.596281 9.638189 48 Au 15.379988 8.439999 4.531984 49 Au 10.319523 5.326851 3.793799 50 S 11.625250 3.586382 4.696016 51 Au 11.001279 3.756291 6.959218 52 Au 11.168456 5.432118 10.157562 53 S 10.464110 3.392594 9.222154 54 Au 14.007747 12.603521 3.934600 55 S 14.814434 14.602690 4.878411 56 Au 14.913656 13.993446 7.149394 57 Au 13.256828 13.311177 10.272408 58 S 15.417258 13.727267 9.435310 59 Au 5.884810 12.166497 3.764683 60 S 3.707636 11.855359 4.601532 61 Au 4.092531 12.249922 6.891409 62 Au 5.379223 11.161677 10.076894 63 S 3.972508 12.818788 9.173169 64 Au 9.996463 10.000271 6.999836 65 C 3.730905 8.373262 3.206733 66 C 7.110528 3.087688 4.188970 67 C 2.549454 8.500742 9.510098 68 C 6.996816 4.096324 10.530722 69 C 2.258951 12.358413 9.653917 70 C 2.721000 13.304370 4.051575 71 C 7.990759 11.107585 1.444266 72 C 7.597044 10.582797 12.474260 73 C 6.305385 15.424644 10.622251 74 C 12.375328 17.102372 9.822095 75 C 11.812578 16.369772 3.463847 76 C 5.508397 16.041207 4.280281 77 C 12.078102 11.380208 1.543636 78 C 16.578921 14.729762 4.381162 79 C 15.868852 15.421853 9.985655 80 C 11.584009 11.609069 12.567127 81 C 16.488119 10.357763 10.755823 82 C 14.896500 4.291121 9.728665 83 C 14.688404 5.368700 3.428609 84 C 17.527103 10.956534 4.459940 85 C 10.266403 7.683215 1.469682 86 C 10.850866 2.015260 4.139675 87 C 11.678208 2.127728 9.772482 88 C 10.483050 7.652972 12.505339 89 H 3.231383 7.595361 2.615926 90 H 3.500836 9.365731 2.800496 91 H 3.413161 8.321685 4.253791 92 H 6.253401 2.808932 3.562951 93 H 7.509909 2.193990 4.684295 94 H 7.885090 3.565359 3.576947 95 H 3.148780 9.152360 10.157535 96 H 2.084877 7.703351 10.103922 97 H 1.769610 9.081679 9.001507 98 H 7.907511 3.646254 10.944564 99 H 6.903590 3.831289 9.471861 100 H 6.116561 3.752301 11.087957 101 H 2.187431 12.430824 10.746495 102 H 2.012961 11.345232 9.327080 103 H 1.579394 13.081842 9.185965 104 H 1.718213 13.199376 4.484586 105 H 2.660647 13.271031 2.956568 106 H 3.175094 14.244039 4.377041 107 H 7.657765 10.143673 1.843822 108 H 9.020395 11.033206 1.075372 109 H 7.328036 11.430858 0.632131 110 H 7.991363 11.526561 12.081240 111 H 8.413280 9.961351 12.862092 112 H 6.869314 10.780452 13.271137 113 H 6.427773 16.344989 11.206932 114 H 5.455213 14.843246 10.999377 115 H 6.145566 15.665948 9.565563 116 H 11.890354 17.867179 10.441729 117 H 13.273962 17.523176 9.353313 118 H 12.636074 16.230716 10.434810 119 H 11.892104 16.638631 4.522838 120 H 11.410758 17.211119 2.885105 121 H 12.799276 16.083275 3.081055 122 H 4.527420 16.138125 4.763097 123 H 5.535931 15.149328 3.642225 124 H 5.715387 16.937724 3.681948 125 H 11.513504 10.536185 1.129632 126 H 12.702850 11.831641 0.762787 127 H 11.395413 12.129231 1.958953 128 H 16.613206 14.842760 3.290230 129 H 17.142303 13.844335 4.686333 130 H 16.994182 15.624596 4.861380 131 H 15.127005 16.155819 9.660888 132 H 16.848416 15.658081 9.550980 133 H 15.936037 15.410456 11.080652 134 H 10.626675 11.210189 12.923601 135 H 12.108976 12.110639 13.389650 136 H 12.203767 10.802533 12.159991 137 H 16.404031 11.375332 11.155289 138 H 16.799564 10.397619 9.706397 139 H 17.207344 9.774544 11.344901 140 H 14.807984 3.322502 9.220029 141 H 14.006991 4.485924 10.339969 142 H 15.793892 4.294454 10.360336 143 H 14.846890 5.134286 4.486996 144 H 15.638707 5.319180 2.882070 145 H 13.966575 4.663505 2.999864 146 H 18.099906 11.739702 4.972770 147 H 16.752403 11.403921 3.824979 148 H 18.205738 10.344708 3.852013 149 H 11.251955 7.877697 1.906971 150 H 9.826944 8.611872 1.086007 151 H 10.352978 6.948656 0.659201 152 H 9.796635 1.969244 4.424579 153 H 11.404663 1.193153 4.609909 154 H 10.952447 1.959862 3.048689 155 H 12.697853 2.402904 9.490040 156 H 11.399295 1.176615 9.301269 157 H 11.598864 2.041454 10.863521 158 H 10.605136 8.667440 12.902516 159 H 10.639029 6.919877 13.306653 160 H 9.485105 7.528478 12.071020 ---------------------------------------------------------------------- Energy is -20.873319202 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247277 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -18979.0557292 -0.0000367 0.000599 0.008751 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648283Ha -20.4658725Ha 1.55E-02 5.7m 1 Ef -18978.640507Ha -20.4580968Ha 1.21E-02 5.7m 2 Ef -18978.649007Ha -20.4665965Ha 2.42E-03 5.7m 3 Ef -18978.648373Ha -20.4659626Ha 1.14E-03 5.7m 4 Ef -18978.648292Ha -20.4658815Ha 8.04E-04 5.7m 5 Ef -18978.648255Ha -20.4658448Ha 5.42E-04 5.8m 6 Ef -18978.648252Ha -20.4658422Ha 9.03E-05 5.8m 7 Ef -18978.648272Ha -20.4658616Ha 3.90E-05 5.8m 8 Ef -18978.648276Ha -20.4658658Ha 1.73E-05 5.8m 9 Ef -18978.648277Ha -20.4658669Ha 1.05E-05 5.9m 10 Ef -18978.648278Ha -20.4658683Ha 5.05E-06 5.9m 11 Ef -18978.648279Ha -20.4658692Ha 1.96E-06 5.9m 12 Ef -18978.648280Ha -20.4658696Ha 9.41E-07 5.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16053Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11663Ha -3.174eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771783 18.329408 17.624856 0.000268 -0.000022 -0.000270 df S 12.775719 18.150056 21.091026 -0.000337 -0.000079 -0.000369 df Au 17.071470 21.364733 8.767300 0.000187 0.000152 0.000533 df S 15.087585 23.445548 5.187795 0.000010 0.000284 0.000535 df Au 18.009243 24.469132 13.257729 0.000201 -0.000149 -0.000021 df Au 22.416406 27.395760 14.387780 0.000030 -0.000340 -0.000152 df Au 12.888991 25.875547 12.183092 0.000113 -0.000392 0.000085 df Au 14.534707 15.353153 13.106463 0.000337 0.000321 -0.000044 df Au 9.727069 17.684648 14.002269 0.000095 0.000163 -0.000214 df Au 15.882171 10.195897 12.087737 0.000367 0.000134 0.000027 df Au 23.241136 22.436011 13.357333 -0.000187 0.000002 -0.000069 df Au 25.583708 19.987960 17.289943 -0.000392 0.000026 -0.000535 df Au 21.473430 25.338429 9.434927 -0.000154 -0.000198 0.000332 df Au 27.977290 20.674040 12.445890 -0.000126 0.000180 0.000116 df Au 13.637741 20.895568 13.146250 0.000147 -0.000029 -0.000061 df S 6.786203 14.583058 15.520900 0.000304 -0.000201 -0.000302 df S 31.723364 18.668293 10.868317 -0.000125 -0.000418 0.000267 df Au 24.174130 16.904084 13.303013 -0.000202 0.000182 -0.000077 df Au 19.858113 21.744962 17.736597 -0.000331 0.000002 -0.000321 df S 21.144676 24.307035 21.320525 -0.000081 0.000265 -0.000562 df Au 22.035424 19.375515 8.840000 -0.000103 -0.000528 0.000457 df S 24.914974 20.213593 5.370695 0.000276 -0.000086 0.000469 df Au 24.461716 11.578704 14.272072 -0.000345 0.000064 -0.000260 df S 20.209879 28.217700 6.094055 -0.000432 -0.000195 -0.000133 df S 21.192409 31.447416 16.010482 -0.000446 -0.000025 -0.000221 df Au 19.771675 13.349788 13.200999 -0.000099 -0.000041 0.000141 df S 28.547081 10.536762 15.934675 0.000111 0.000358 -0.000135 df Au 23.252881 13.589105 9.365573 -0.000044 0.000182 0.000507 df S 26.458645 13.338573 6.082826 -0.000129 0.000420 -0.000023 df S 28.050706 18.062515 20.648135 -0.000443 -0.000302 0.000097 df Au 16.395788 12.433858 17.031518 0.000056 0.000212 -0.000342 df S 13.460011 11.177713 20.319778 -0.000130 0.000424 0.000055 df S 12.305621 7.984673 10.398273 -0.000296 0.000412 0.000199 df S 12.790888 30.123459 10.606115 0.000404 -0.000035 0.000316 df Au 20.788790 16.490772 17.685957 0.000066 0.000134 -0.000591 df S 22.291930 14.010359 21.244862 0.000250 -0.000110 -0.000474 df Au 17.847673 16.083563 8.716155 0.000051 0.000351 0.000382 df S 17.195924 13.269036 5.156511 -0.000222 -0.000273 0.000426 df Au 14.468209 24.155213 17.096241 0.000122 -0.000028 -0.000416 df Au 12.199287 17.891471 9.163429 0.000178 -0.000051 0.000388 df S 10.476290 15.346334 5.764772 0.000379 -0.000115 -0.000094 df S 14.773235 27.222433 20.499018 0.000346 -0.000250 0.000107 df Au 10.160107 12.842075 17.840034 -0.000176 -0.000102 0.000095 df Au 11.337602 11.711758 8.170436 -0.000132 -0.000118 -0.000102 df Au 17.917715 29.326034 18.160153 -0.000073 0.000135 -0.000006 df Au 16.553376 29.178474 8.429452 -0.000075 0.000041 -0.000059 df Au 28.330634 14.352532 18.215965 0.000176 -0.000157 0.000151 df Au 29.067272 15.947741 8.562843 0.000138 -0.000149 -0.000067 df Au 19.503666 10.065611 7.167006 -0.000139 0.000091 -0.000120 df S 21.969542 6.774220 8.872902 0.000015 0.000447 0.000086 df Au 20.791703 7.095759 13.150288 -0.000093 -0.000192 -0.000096 df Au 21.105544 10.264139 19.199157 0.000233 -0.000146 0.000376 df S 19.777555 6.410616 17.427829 -0.000207 0.000378 -0.000094 df Au 26.471779 23.818581 7.430705 0.000198 -0.000019 -0.000274 df S 27.997751 27.593948 9.218914 -0.000528 -0.000071 0.000073 df Au 28.186932 26.445416 13.510906 0.000239 0.000161 0.000078 df Au 25.052882 25.154149 19.415427 -0.000027 0.000130 0.000175 df S 29.135044 25.942509 17.832429 -0.000305 -0.000324 -0.000133 df Au 11.120563 22.992436 7.111522 -0.000032 0.000171 -0.000083 df S 7.005779 22.407087 8.695222 0.000239 -0.000376 0.000212 df Au 7.731513 23.153261 13.023030 -0.000103 0.000003 0.000001 df Au 10.164445 21.093029 19.043332 -0.000251 -0.000345 0.000060 df S 7.506065 24.223647 17.335664 0.000544 -0.000061 -0.000057 df Au 18.888903 18.897722 13.227660 -0.000178 -0.000153 -0.000052 df C 7.049504 15.824364 6.060179 -0.000463 0.000149 0.000189 df C 13.437186 5.833502 7.916425 0.000231 -0.000326 -0.000376 df C 4.816774 16.063732 17.970280 -0.000062 0.000337 0.000444 df C 13.223177 7.739302 19.900051 0.000131 -0.000426 -0.000191 df C 4.268173 23.355121 18.243941 -0.000413 -0.000213 0.000067 df C 5.141847 25.143916 7.655434 -0.000216 0.000218 -0.000100 df C 15.098527 20.989721 2.726370 0.000102 -0.000469 -0.000199 df C 14.354551 19.999494 23.575248 0.000573 0.000315 0.000083 df C 11.913530 29.148294 20.073706 -0.000330 0.000390 -0.000036 df C 23.386440 32.319718 18.560410 0.000431 -0.000057 0.000352 df C 22.324322 30.935356 6.546889 0.000438 0.000340 0.000129 df C 10.407561 30.313151 8.088589 -0.000261 0.000101 -0.000319 df C 22.824338 21.507047 2.913698 -0.000540 0.000115 -0.000035 df C 31.331162 27.835328 8.278502 0.000440 0.000053 -0.000080 df C 29.988239 29.144069 18.871312 -0.000035 0.000402 -0.000051 df C 21.892156 21.937856 23.751207 0.000055 -0.000425 0.000204 df C 31.159779 19.574966 20.324954 0.000483 0.000213 -0.000048 df C 28.150413 8.107625 18.383762 -0.000312 -0.000321 0.000319 df C 27.756743 10.143333 6.479141 0.000164 -0.000432 0.000006 df C 33.121731 20.705845 8.428422 0.000215 0.000191 -0.000426 df C 19.401026 14.517544 2.774604 0.000367 0.000411 -0.000247 df C 20.504993 3.806803 7.821922 -0.000213 -0.000308 -0.000000 df C 22.069776 4.019771 18.467657 0.000383 -0.000170 0.000063 df C 19.809141 14.461053 23.634508 -0.000449 0.000183 0.000114 df H 6.106718 14.353696 4.944227 0.000330 0.000098 0.000047 df H 6.614350 17.698727 5.290343 0.000057 -0.000156 0.000052 df H 6.445100 15.729569 8.037606 0.000076 -0.000210 -0.000086 df H 11.818035 5.304206 6.734153 0.000145 0.000269 0.000174 df H 14.194338 4.145742 8.851531 -0.000201 0.000145 -0.000164 df H 14.900232 6.734684 6.758472 -0.000118 0.000045 0.000141 df H 5.948024 17.295161 19.194152 -0.000026 -0.000164 -0.000131 df H 3.937139 14.558222 19.092731 0.000170 0.000008 -0.000033 df H 3.343868 17.162850 17.009827 0.000009 -0.000080 0.000122 df H 14.943347 6.888267 20.682452 -0.000184 0.000053 -0.000045 df H 13.048081 7.236095 17.899767 -0.000130 0.000100 0.000116 df H 11.560166 7.089424 20.953120 0.000150 0.000434 -0.000086 df H 4.131563 23.490960 20.308240 0.000071 -0.000004 -0.000236 df H 3.802093 21.441096 17.626905 0.000262 0.000269 0.000021 df H 2.981978 24.721315 17.361594 -0.000067 -0.000120 0.000015 df H 3.246465 24.945561 8.471845 0.000262 -0.000115 0.000004 df H 5.027616 25.082600 5.586502 -0.000058 -0.000061 0.000219 df H 5.997554 26.920552 8.269896 0.000035 -0.000363 -0.000002 df H 14.469179 19.166378 3.476441 0.000081 0.000164 0.000008 df H 17.043117 20.848258 2.027580 -0.000205 0.000198 0.000219 df H 13.847209 21.602048 1.191725 0.000173 -0.000121 0.000087 df H 15.100076 21.784379 22.837350 -0.000000 -0.000266 0.000049 df H 15.897682 18.827094 24.308852 -0.000156 0.000055 -0.000049 df H 12.979935 20.370526 25.081865 0.000227 -0.000026 -0.000281 df H 12.144027 30.886997 21.178924 0.000131 -0.000232 -0.000184 df H 10.307186 28.049475 20.786458 0.000095 0.000051 -0.000004 df H 11.609484 29.604580 18.077395 0.000240 -0.000038 0.000079 df H 22.470648 33.764438 19.732257 -0.000015 -0.000146 -0.000186 df H 25.084400 33.115970 17.676021 -0.000144 -0.000092 0.000192 df H 23.882308 30.673836 19.718022 -0.000155 0.000126 -0.000065 df H 22.477386 31.446246 8.547060 -0.000144 0.000002 -0.000140 df H 21.564914 32.524232 5.452334 -0.000077 -0.000266 0.000070 df H 24.188514 30.394487 5.822937 -0.000314 -0.000002 -0.000008 df H 8.553829 30.495945 9.000185 0.000223 0.000054 -0.000108 df H 10.456790 28.627992 6.882972 0.000172 0.000127 0.000050 df H 10.796351 32.006548 6.956572 0.000114 -0.000180 0.000228 df H 21.758168 19.913624 2.128240 0.000127 0.000127 0.000206 df H 24.006658 22.358928 1.439266 -0.000127 -0.000154 0.000215 df H 21.531971 22.923058 3.693133 0.000173 -0.000145 0.000044 df H 31.396436 28.049351 6.217313 -0.000168 -0.000040 0.000255 df H 32.397654 26.163131 8.853732 -0.000312 0.000072 0.000082 df H 32.116849 29.526101 9.185056 -0.000144 -0.000115 -0.000038 df H 28.587711 30.532063 18.258333 0.000180 -0.000410 0.000021 df H 31.839420 29.591327 18.051325 -0.000169 -0.000068 0.000020 df H 30.115607 29.124173 20.940128 -0.000026 -0.000121 -0.000293 df H 20.084608 21.183608 24.427403 0.000125 0.000171 -0.000140 df H 22.882395 22.887114 25.305241 -0.000138 -0.000222 -0.000201 df H 23.064093 20.411862 22.987354 -0.000111 0.000189 -0.000091 df H 31.000406 21.497488 21.080027 -0.000027 -0.000222 0.000027 df H 31.750736 19.652202 18.342852 -0.000142 -0.000169 0.000153 df H 32.519158 18.474490 21.438901 -0.000236 -0.000033 -0.000100 df H 27.982904 6.277071 17.423580 0.000060 0.000179 0.000124 df H 26.469603 8.473473 19.539140 0.000189 0.000137 -0.000099 df H 29.846502 8.114146 19.576810 -0.000088 0.000209 -0.000168 df H 28.054617 9.696658 8.478267 0.000067 0.000306 -0.000194 df H 29.553085 10.049785 5.447757 -0.000145 0.000049 0.000040 df H 26.394275 8.810904 5.667039 0.000144 0.000228 0.000124 df H 34.204789 22.185215 9.397170 -0.000066 -0.000149 -0.000065 df H 31.660166 21.554371 7.228235 -0.000009 -0.000168 0.000008 df H 34.403855 19.550759 7.278572 -0.000114 0.000094 0.000172 df H 21.265252 14.886563 3.595957 -0.000186 -0.000056 0.000098 df H 18.571227 16.271882 2.048180 0.000052 -0.000141 0.000106 df H 19.562082 13.129605 1.242951 0.000050 0.000241 0.000233 df H 18.512902 3.718888 8.358826 0.000279 0.000057 0.000030 df H 21.549313 2.251819 8.709635 -0.000087 0.000200 -0.000094 df H 20.696812 3.700389 5.760786 0.000048 0.000189 0.000335 df H 23.997330 4.536674 17.934753 -0.000247 0.000120 0.000009 df H 21.541867 2.222239 17.578452 -0.000019 0.000063 -0.000031 df H 21.919580 3.857329 20.529089 -0.000136 0.000135 -0.000224 df H 20.038218 16.377240 24.386842 0.000168 -0.000260 -0.000186 df H 20.106424 13.076454 25.148608 -0.000083 0.000166 -0.000210 df H 17.921315 14.225836 22.818826 0.000226 -0.000034 -0.000034 df binding energy -20.8733626Ha -567.99334eV -13098.494kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0590783Ha Electrostatic = -1.1040770Ha Exchange-correlation = 7.3913634Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4074929Ha ===================== Total DFT-D energy = -18979.0557726Ha Total Energy Binding E Time Iter Ef -18979.055773Ha -20.8733626Ha 6.0m 14 Df binding energy extrapolated to T=0K -20.8733626 Ha -567.99334 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 13 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346068 9.699505 9.326672 2 S 6.760619 9.604596 11.160890 3 Au 9.033833 11.305730 4.639456 4 S 7.984006 12.406850 2.745263 5 Au 9.530081 12.948507 7.015688 6 Au 11.862251 14.497212 7.613685 7 Au 6.820560 13.692750 6.447015 8 Au 7.691436 8.124538 6.935641 9 Au 5.147343 9.358313 7.409682 10 Au 8.404483 5.395436 6.396555 11 Au 12.298679 11.872626 7.068396 12 Au 13.538315 10.577173 9.149444 13 Au 11.363250 13.408519 4.992748 14 Au 14.804944 10.940231 6.586081 15 Au 7.216782 11.057458 6.956696 16 S 3.591104 7.717022 8.213307 17 S 16.787281 9.878835 5.751266 18 Au 12.792399 8.945256 7.039652 19 Au 10.508461 11.506939 9.385803 20 S 11.189281 12.862729 11.282336 21 Au 11.660644 10.253081 4.677926 22 S 13.184437 10.696573 2.842050 23 Au 12.944583 6.127186 7.552455 24 S 10.694608 14.932164 3.224835 25 S 11.214540 16.641256 8.472382 26 Au 10.462720 7.064404 6.985668 27 S 15.106465 5.575815 8.432267 28 Au 12.304895 7.191045 4.956048 29 S 14.001312 7.058469 3.218893 30 S 14.843794 9.558272 10.926522 31 Au 8.676277 6.579714 9.012691 32 S 7.122731 5.914991 10.752763 33 S 6.511854 4.225307 5.502529 34 S 6.768646 15.940648 5.612515 35 Au 11.000954 8.726541 9.359005 36 S 11.796382 7.413963 11.242297 37 Au 9.444582 8.511055 4.612390 38 S 9.099691 7.021672 2.728708 39 Au 7.656246 12.782388 9.046941 40 Au 6.455585 9.467759 4.849078 41 S 5.543814 8.120930 3.050586 42 S 7.817660 14.405491 10.847613 43 Au 5.376497 6.795733 9.440539 44 Au 5.999601 6.197596 4.323609 45 Au 9.481647 15.518669 9.609939 46 Au 8.759669 15.440584 4.460674 47 Au 14.991926 7.595033 9.639473 48 Au 15.381738 8.439181 4.531261 49 Au 10.320895 5.326492 3.792616 50 S 11.625781 3.584763 4.695338 51 Au 11.002495 3.754914 6.958833 52 Au 11.168573 5.431548 10.159756 53 S 10.465832 3.392352 9.222410 54 Au 14.008262 12.604250 3.932160 55 S 14.815772 14.602088 4.878439 56 Au 14.915882 13.994312 7.149663 57 Au 13.257414 13.311003 10.274201 58 S 15.417601 13.728185 9.436515 59 Au 5.884749 12.167073 3.763255 60 S 3.707299 11.857320 4.601313 61 Au 4.091341 12.252178 6.891491 62 Au 5.378793 11.161950 10.077297 63 S 3.972038 12.818602 9.173638 64 Au 9.995577 10.000244 6.999776 65 C 3.730437 8.373893 3.206909 66 C 7.110653 3.086956 4.189192 67 C 2.548927 8.500561 9.509463 68 C 6.997404 4.095462 10.530654 69 C 2.258620 12.358998 9.654278 70 C 2.720948 13.305587 4.051081 71 C 7.989797 11.107282 1.442733 72 C 7.596101 10.583276 12.475484 73 C 6.304368 15.424613 10.622548 74 C 12.375571 17.102858 9.821746 75 C 11.813523 16.370286 3.464465 76 C 5.507444 16.041029 4.280297 77 C 12.078120 11.381039 1.541863 78 C 16.579737 14.729821 4.380795 79 C 15.869093 15.422377 9.986268 80 C 11.584830 11.609014 12.568598 81 C 16.489045 10.358626 10.755502 82 C 14.896557 4.290370 9.728268 83 C 14.688236 5.367620 3.428614 84 C 17.527265 10.957061 4.460129 85 C 10.266581 7.682354 1.468257 86 C 10.850775 2.014473 4.139183 87 C 11.678823 2.127171 9.772663 88 C 10.482546 7.652460 12.506843 89 H 3.231536 7.595649 2.616373 90 H 3.500163 9.365763 2.799529 91 H 3.410600 8.323729 4.253318 92 H 6.253835 2.806865 3.563560 93 H 7.511320 2.193832 4.684029 94 H 7.884863 3.563841 3.576430 95 H 3.147559 9.152205 10.157108 96 H 2.083444 7.703879 10.103438 97 H 1.769499 9.082189 9.001213 98 H 7.907679 3.645114 10.944682 99 H 6.904747 3.829177 9.472149 100 H 6.117376 3.751562 11.087913 101 H 2.186329 12.430881 10.746658 102 H 2.011981 11.346139 9.327757 103 H 1.577995 13.081956 9.187360 104 H 1.717955 13.200623 4.483107 105 H 2.660500 13.273140 2.956249 106 H 3.173769 14.245743 4.376240 107 H 7.656760 10.142411 1.839653 108 H 9.018829 11.032423 1.072949 109 H 7.327627 11.431311 0.630634 110 H 7.990616 11.527797 12.085005 111 H 8.412691 9.962869 12.863691 112 H 6.868686 10.779618 13.272751 113 H 6.426342 16.344695 11.207404 114 H 5.454328 14.843143 10.999720 115 H 6.143474 15.666069 9.566145 116 H 11.890955 17.867371 10.441861 117 H 13.274093 17.524217 9.353747 118 H 12.637973 16.231895 10.434328 119 H 11.894520 16.640637 4.522909 120 H 11.411661 17.211082 2.885251 121 H 12.800010 16.084070 3.081366 122 H 4.526491 16.137759 4.762693 123 H 5.533495 15.149281 3.642312 124 H 5.713183 16.937136 3.681260 125 H 11.513927 10.537836 1.126216 126 H 12.703776 11.831835 0.761627 127 H 11.394228 12.130360 1.954322 128 H 16.614278 14.843077 3.290060 129 H 17.144100 13.844933 4.685193 130 H 16.995505 15.624540 4.860522 131 H 15.127965 16.156872 9.661894 132 H 16.848696 15.659056 9.552350 133 H 15.936493 15.411849 11.081038 134 H 10.628317 11.209883 12.926425 135 H 12.108842 12.111339 13.390957 136 H 12.204992 10.801492 12.164384 137 H 16.404708 11.375981 11.155070 138 H 16.801766 10.399497 9.706619 139 H 17.208397 9.776279 11.344978 140 H 14.807915 3.321683 9.220161 141 H 14.007111 4.483969 10.339668 142 H 15.794089 4.293821 10.359602 143 H 14.845864 5.131251 4.486506 144 H 15.638819 5.318117 2.882829 145 H 13.967249 4.662530 2.998868 146 H 18.100395 11.739910 4.972768 147 H 16.753838 11.406082 3.825017 148 H 18.205736 10.345816 3.851655 149 H 11.253087 7.877630 1.902899 150 H 9.827470 8.610709 1.083850 151 H 10.351808 6.947888 0.657741 152 H 9.796606 1.967951 4.423300 153 H 11.403405 1.191612 4.608941 154 H 10.952281 1.958161 3.048476 155 H 12.698840 2.400705 9.490663 156 H 11.399465 1.175958 9.302116 157 H 11.599342 2.041210 10.863526 158 H 10.603768 8.666462 12.904961 159 H 10.639861 6.919762 13.308070 160 H 9.483552 7.527988 12.075203 ---------------------------------------------------------------------- Energy is -20.873362579 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -18979.0557726 -0.0000434 0.000591 0.007393 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648390Ha -20.4659804Ha 1.55E-02 6.1m 1 Ef -18978.640583Ha -20.4581729Ha 1.21E-02 6.1m 2 Ef -18978.649105Ha -20.4666948Ha 2.43E-03 6.1m 3 Ef -18978.648457Ha -20.4660468Ha 1.15E-03 6.1m 4 Ef -18978.648375Ha -20.4659654Ha 8.13E-04 6.2m 5 Ef -18978.648337Ha -20.4659271Ha 5.47E-04 6.2m 6 Ef -18978.648333Ha -20.4659233Ha 9.02E-05 6.2m 7 Ef -18978.648353Ha -20.4659428Ha 3.90E-05 6.2m 8 Ef -18978.648357Ha -20.4659470Ha 1.72E-05 6.2m 9 Ef -18978.648358Ha -20.4659482Ha 1.05E-05 6.3m 10 Ef -18978.648360Ha -20.4659497Ha 4.55E-06 6.3m 11 Ef -18978.648361Ha -20.4659505Ha 1.90E-06 6.3m 12 Ef -18978.648361Ha -20.4659509Ha 9.35E-07 6.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16054Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11668Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771809 18.328577 17.627128 0.000335 -0.000026 -0.000258 df S 12.775041 18.151395 21.093724 -0.000294 -0.000026 -0.000132 df Au 17.070684 21.365258 8.767057 0.000223 0.000148 0.000541 df S 15.087793 23.443539 5.185237 0.000037 0.000183 0.000363 df Au 18.009682 24.469399 13.256919 0.000196 -0.000116 -0.000023 df Au 22.417109 27.394644 14.389021 0.000032 -0.000401 -0.000175 df Au 12.889414 25.876136 12.181881 0.000116 -0.000395 0.000084 df Au 14.535765 15.354039 13.106546 0.000345 0.000357 -0.000072 df Au 9.726097 17.684490 14.002454 0.000089 0.000183 -0.000246 df Au 15.882638 10.195165 12.086660 0.000367 0.000093 0.000008 df Au 23.241113 22.435536 13.358095 -0.000112 0.000046 -0.000074 df Au 25.582687 19.988198 17.290590 -0.000486 0.000083 -0.000605 df Au 21.476452 25.337596 9.435714 -0.000066 -0.000291 0.000411 df Au 27.977510 20.676891 12.446887 -0.000173 0.000251 0.000164 df Au 13.636097 20.896327 13.147396 0.000081 -0.000019 -0.000052 df S 6.785824 14.582641 15.521909 0.000234 -0.000107 -0.000148 df S 31.722508 18.670061 10.867106 -0.000066 -0.000318 0.000126 df Au 24.174057 16.905595 13.302181 -0.000187 0.000176 -0.000097 df Au 19.856533 21.744315 17.737978 -0.000387 -0.000041 -0.000312 df S 21.145932 24.304894 21.322596 -0.000019 0.000188 -0.000402 df Au 22.033921 19.375107 8.837781 -0.000168 -0.000577 0.000438 df S 24.912975 20.214771 5.367659 0.000179 -0.000089 0.000239 df Au 24.460690 11.579084 14.273185 -0.000447 0.000088 -0.000323 df S 20.211401 28.219585 6.095979 -0.000357 0.000023 -0.000170 df S 21.193970 31.447234 16.010868 -0.000287 0.000030 -0.000101 df Au 19.771722 13.349124 13.201119 0.000024 -0.000102 0.000115 df S 28.546308 10.535222 15.935239 0.000098 0.000165 0.000002 df Au 23.252609 13.588770 9.367519 -0.000104 0.000216 0.000631 df S 26.458899 13.335791 6.084825 -0.000088 0.000127 -0.000013 df S 28.054154 18.062146 20.646708 -0.000222 -0.000278 0.000091 df Au 16.394547 12.433658 17.031159 0.000085 0.000253 -0.000420 df S 13.458668 11.174875 20.320638 -0.000210 0.000124 0.000160 df S 12.306514 7.983104 10.397672 -0.000194 0.000265 0.000100 df S 12.789567 30.123854 10.604120 0.000244 -0.000031 0.000190 df Au 20.789055 16.490242 17.685594 0.000057 0.000164 -0.000634 df S 22.289940 14.011044 21.247607 0.000183 -0.000055 -0.000254 df Au 17.846572 16.084150 8.714774 0.000041 0.000426 0.000387 df S 17.198367 13.267779 5.155110 -0.000113 -0.000326 0.000301 df Au 14.468597 24.156586 17.095239 0.000136 -0.000076 -0.000508 df Au 12.198852 17.891719 9.165206 0.000241 -0.000024 0.000540 df S 10.474253 15.345175 5.766260 0.000149 -0.000216 -0.000156 df S 14.772252 27.225046 20.498346 0.000200 -0.000044 0.000101 df Au 10.156735 12.838897 17.842612 -0.000281 -0.000128 0.000088 df Au 11.334361 11.709216 8.169336 -0.000190 -0.000107 -0.000169 df Au 17.916817 29.330150 18.161636 -0.000109 0.000169 0.000050 df Au 16.552910 29.181507 8.427239 -0.000068 0.000075 -0.000102 df Au 28.335606 14.350781 18.217826 0.000248 -0.000136 0.000233 df Au 29.069875 15.946643 8.561814 0.000252 -0.000118 -0.000048 df Au 19.505990 10.064941 7.165272 -0.000205 0.000223 -0.000198 df S 21.970333 6.770930 8.871723 -0.000008 0.000159 0.000024 df Au 20.793748 7.093824 13.149780 -0.000080 -0.000196 -0.000115 df Au 21.105451 10.263376 19.202143 0.000223 -0.000190 0.000411 df S 19.780630 6.409679 17.428351 -0.000029 0.000177 0.000048 df Au 26.472391 23.819797 7.427211 0.000207 0.000036 -0.000312 df S 28.000665 27.593071 9.218875 -0.000303 -0.000059 0.000054 df Au 28.190147 26.446595 13.511180 0.000257 0.000206 -0.000033 df Au 25.053829 25.153731 19.418052 -0.000080 0.000112 0.000223 df S 29.136048 25.944470 17.834546 -0.000188 -0.000128 0.000033 df Au 11.120514 22.993148 7.109386 0.000029 0.000190 -0.000132 df S 7.004873 22.410780 8.694533 0.000005 -0.000177 0.000105 df Au 7.729771 23.156826 13.023185 -0.000110 0.000062 0.000075 df Au 10.164011 21.093900 19.043874 -0.000276 -0.000302 0.000028 df S 7.504477 24.223465 17.336497 0.000351 -0.000198 0.000002 df Au 18.887740 18.897880 13.227649 -0.000210 -0.000161 -0.000052 df C 7.049246 15.825215 6.060258 -0.000087 0.000090 0.000168 df C 13.437168 5.832656 7.917180 0.000070 -0.000052 -0.000117 df C 4.816059 16.063145 17.968826 0.000090 0.000125 0.000164 df C 13.223989 7.738371 19.900150 0.000130 -0.000034 -0.000160 df C 4.268064 23.356187 18.244470 -0.000038 -0.000050 -0.000055 df C 5.141971 25.145669 7.654743 0.000026 -0.000104 0.000041 df C 15.096933 20.989695 2.724122 0.000043 -0.000175 0.000089 df C 14.352503 19.999971 23.577121 0.000322 0.000108 -0.000179 df C 11.912308 29.147863 20.074242 -0.000068 0.000151 -0.000019 df C 23.386436 32.320509 18.559482 0.000115 -0.000112 0.000090 df C 22.325392 30.935794 6.547728 0.000169 0.000078 0.000105 df C 10.406275 30.312778 8.088938 0.000030 0.000059 -0.000048 df C 22.824868 21.508253 2.910886 -0.000261 0.000012 0.000233 df C 31.332017 27.835360 8.277984 0.000045 0.000015 0.000040 df C 29.988616 29.144570 18.872355 -0.000092 0.000033 -0.000152 df C 21.893412 21.938181 23.753389 -0.000004 -0.000156 -0.000101 df C 31.160736 19.576114 20.324492 0.000144 0.000042 -0.000031 df C 28.150760 8.106757 18.382765 -0.000196 -0.000058 0.000104 df C 27.756266 10.142049 6.479149 0.000058 -0.000064 -0.000029 df C 33.121775 20.706490 8.429162 0.000045 -0.000036 -0.000151 df C 19.400924 14.515764 2.772567 0.000150 0.000230 0.000029 df C 20.505031 3.805825 7.821113 -0.000047 0.000035 0.000110 df C 22.070389 4.019116 18.467891 0.000124 0.000041 -0.000063 df C 19.808767 14.460083 23.636811 -0.000154 0.000073 -0.000171 df H 6.106546 14.354066 4.944908 0.000365 0.000109 0.000053 df H 6.613285 17.698889 5.288740 -0.000034 -0.000134 0.000086 df H 6.441054 15.733043 8.036841 -0.000053 -0.000156 -0.000080 df H 11.818610 5.300645 6.734981 0.000138 0.000212 0.000113 df H 14.196758 4.145383 8.851318 -0.000151 0.000146 -0.000229 df H 14.899915 6.732248 6.757528 -0.000080 -0.000049 0.000138 df H 5.946075 17.294999 19.193552 -0.000065 -0.000121 -0.000124 df H 3.934697 14.559064 19.091942 0.000143 0.000040 0.000002 df H 3.343705 17.163700 17.009173 0.000014 -0.000043 0.000210 df H 14.943771 6.886477 20.682683 -0.000201 -0.000015 -0.000086 df H 13.050060 7.232709 17.900207 -0.000089 0.000001 0.000106 df H 11.561303 7.087698 20.953109 0.000188 0.000475 -0.000081 df H 4.129792 23.491065 20.308747 -0.000022 -0.000025 -0.000264 df H 3.800288 21.442329 17.627968 0.000218 0.000285 0.000053 df H 2.979929 24.721639 17.363773 -0.000148 -0.000172 0.000084 df H 3.245818 24.947664 8.469490 0.000257 -0.000081 -0.000034 df H 5.027488 25.085984 5.585788 -0.000097 0.000007 0.000254 df H 5.995398 26.923578 8.268635 -0.000026 -0.000342 -0.000059 df H 14.467486 19.164356 3.469839 0.000108 0.000059 -0.000126 df H 17.040829 20.846825 2.023512 -0.000242 0.000145 0.000176 df H 13.846340 21.602940 1.189279 0.000215 -0.000166 0.000078 df H 15.098774 21.786523 22.843266 0.000099 -0.000198 0.000139 df H 15.896848 18.829401 24.311381 -0.000126 0.000136 -0.000002 df H 12.978620 20.369232 25.084776 0.000292 -0.000036 -0.000283 df H 12.141566 30.886720 21.179819 0.000132 -0.000202 -0.000142 df H 10.305735 28.049239 20.787013 0.000036 0.000105 -0.000031 df H 11.605922 29.604797 18.078330 0.000177 -0.000041 0.000074 df H 22.471602 33.764862 19.732641 0.000047 -0.000125 -0.000149 df H 25.084696 33.117736 17.676449 -0.000121 -0.000121 0.000282 df H 23.885420 30.675628 19.717278 -0.000067 0.000160 -0.000070 df H 22.481326 31.449363 8.547238 -0.000041 0.000086 -0.000120 df H 21.566454 32.524486 5.452517 -0.000061 -0.000273 0.000063 df H 24.189937 30.395742 5.823460 -0.000248 0.000045 0.000009 df H 8.552161 30.495317 8.999727 0.000222 0.000019 -0.000214 df H 10.452787 28.627801 6.883101 0.000064 0.000184 0.000069 df H 10.792723 32.005745 6.955285 0.000063 -0.000170 0.000189 df H 21.758756 19.916101 2.122620 0.000097 0.000202 0.000159 df H 24.008316 22.359455 1.437159 -0.000182 -0.000203 0.000247 df H 21.530044 22.924923 3.685740 0.000053 -0.000105 -0.000071 df H 31.398299 28.049899 6.216798 -0.000093 -0.000037 0.000254 df H 32.400783 26.164068 8.851820 -0.000261 0.000104 0.000048 df H 32.119054 29.526094 9.183731 -0.000076 -0.000112 -0.000068 df H 28.589094 30.534099 18.259919 0.000185 -0.000338 0.000049 df H 31.840033 29.592900 18.053459 -0.000181 -0.000022 0.000070 df H 30.116346 29.126477 20.941099 -0.000006 -0.000064 -0.000346 df H 20.087072 21.182978 24.431982 0.000203 0.000120 -0.000055 df H 22.882358 22.888515 25.307521 -0.000186 -0.000278 -0.000204 df H 23.066112 20.410126 22.994414 -0.000103 0.000100 0.000028 df H 31.001472 21.498708 21.079634 0.000052 -0.000209 0.000009 df H 31.754327 19.655338 18.343132 -0.000064 -0.000101 0.000160 df H 32.521070 18.477316 21.439089 -0.000216 -0.000004 -0.000089 df H 27.982777 6.275633 17.423622 0.000007 0.000162 0.000189 df H 26.469694 8.470236 19.538723 0.000144 0.000052 -0.000105 df H 29.846880 8.112889 19.575819 -0.000079 0.000202 -0.000171 df H 28.052908 9.691536 8.477635 0.000047 0.000228 -0.000232 df H 29.553369 10.048074 5.448962 -0.000140 -0.000000 0.000034 df H 26.395206 8.809176 5.665306 0.000188 0.000184 0.000156 df H 34.205639 22.185665 9.397276 -0.000096 -0.000124 -0.000147 df H 31.662455 21.557927 7.228349 0.000090 -0.000107 0.000004 df H 34.403903 19.552450 7.277889 -0.000071 0.000120 0.000100 df H 21.267129 14.886436 3.589377 -0.000094 0.000040 0.000011 df H 18.571961 16.270133 2.044694 0.000134 -0.000104 0.000025 df H 19.560176 13.128088 1.240380 0.000032 0.000275 0.000202 df H 18.512625 3.716832 8.356753 0.000293 -0.000021 -0.000011 df H 21.547432 2.249221 8.708214 -0.000152 0.000178 -0.000146 df H 20.696512 3.697518 5.760071 0.000013 0.000111 0.000371 df H 23.999035 4.533027 17.935746 -0.000214 0.000057 0.000039 df H 21.542150 2.221166 17.579838 0.000026 0.000072 0.000003 df H 21.920502 3.856784 20.529297 -0.000118 0.000133 -0.000263 df H 20.035907 16.375946 24.390893 0.000083 -0.000272 -0.000132 df H 20.107850 13.076050 25.151093 -0.000084 0.000204 -0.000203 df H 17.918752 14.225056 22.825493 0.000100 0.000020 0.000072 df binding energy -20.8733978Ha -567.99430eV -13098.516kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0523403Ha Electrostatic = -1.1113504Ha Exchange-correlation = 7.3918175Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4074469Ha ===================== Total DFT-D energy = -18979.0558079Ha Total Energy Binding E Time Iter Ef -18979.055808Ha -20.8733978Ha 6.4m 14 Df binding energy extrapolated to T=0K -20.8733978 Ha -567.99430 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 14 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.346082 9.699065 9.327874 2 S 6.760260 9.605305 11.162318 3 Au 9.033417 11.306008 4.639327 4 S 7.984116 12.405787 2.743909 5 Au 9.530313 12.948648 7.015259 6 Au 11.862623 14.496622 7.614342 7 Au 6.820784 13.693061 6.446374 8 Au 7.691996 8.125008 6.935685 9 Au 5.146829 9.358229 7.409780 10 Au 8.404730 5.395049 6.395985 11 Au 12.298667 11.872374 7.068799 12 Au 13.537775 10.577299 9.149786 13 Au 11.364849 13.408078 4.993165 14 Au 14.805061 10.941739 6.586609 15 Au 7.215912 11.057860 6.957302 16 S 3.590903 7.716801 8.213840 17 S 16.786829 9.879771 5.750625 18 Au 12.792360 8.946056 7.039211 19 Au 10.507625 11.506596 9.386534 20 S 11.189945 12.861596 11.283432 21 Au 11.659849 10.252865 4.676752 22 S 13.183378 10.697196 2.840443 23 Au 12.944040 6.127387 7.553044 24 S 10.695413 14.933161 3.225853 25 S 11.215366 16.641160 8.472586 26 Au 10.462745 7.064052 6.985731 27 S 15.106055 5.574999 8.432565 28 Au 12.304751 7.190867 4.957078 29 S 14.001447 7.056997 3.219951 30 S 14.845619 9.558076 10.925768 31 Au 8.675621 6.579609 9.012501 32 S 7.122020 5.913489 10.753218 33 S 6.512327 4.224477 5.502211 34 S 6.767947 15.940857 5.611458 35 Au 11.001094 8.726260 9.358813 36 S 11.795328 7.414325 11.243750 37 Au 9.443999 8.511366 4.611660 38 S 9.100984 7.021006 2.727967 39 Au 7.656452 12.783115 9.046411 40 Au 6.455354 9.467890 4.850018 41 S 5.542736 8.120317 3.051373 42 S 7.817139 14.406874 10.847258 43 Au 5.374713 6.794052 9.441904 44 Au 5.997885 6.196250 4.323026 45 Au 9.481171 15.520847 9.610724 46 Au 8.759423 15.442188 4.459503 47 Au 14.994557 7.594106 9.640459 48 Au 15.383115 8.438600 4.530717 49 Au 10.322125 5.326137 3.791698 50 S 11.626200 3.583022 4.694714 51 Au 11.003577 3.753890 6.958564 52 Au 11.168523 5.431145 10.161337 53 S 10.467459 3.391856 9.222686 54 Au 14.008586 12.604894 3.930311 55 S 14.817314 14.601624 4.878418 56 Au 14.917584 13.994935 7.149808 57 Au 13.257916 13.310781 10.275591 58 S 15.418132 13.729222 9.437635 59 Au 5.884723 12.167450 3.762125 60 S 3.706819 11.859274 4.600949 61 Au 4.090418 12.254064 6.891573 62 Au 5.378563 11.162411 10.077584 63 S 3.971198 12.818505 9.174079 64 Au 9.994961 10.000328 6.999770 65 C 3.730300 8.374343 3.206950 66 C 7.110643 3.086509 4.189591 67 C 2.548549 8.500250 9.508693 68 C 6.997833 4.094970 10.530706 69 C 2.258562 12.359562 9.654558 70 C 2.721014 13.306515 4.050715 71 C 7.988953 11.107268 1.441543 72 C 7.595018 10.583529 12.476475 73 C 6.303722 15.424385 10.622831 74 C 12.375569 17.103277 9.821255 75 C 11.814089 16.370517 3.464909 76 C 5.506764 16.040831 4.280482 77 C 12.078400 11.381677 1.540375 78 C 16.580190 14.729838 4.380521 79 C 15.869292 15.422642 9.986820 80 C 11.585495 11.609185 12.569752 81 C 16.489551 10.359234 10.755258 82 C 14.896741 4.289911 9.727740 83 C 14.687983 5.366941 3.428618 84 C 17.527289 10.957403 4.460521 85 C 10.266527 7.681412 1.467179 86 C 10.850795 2.013956 4.138755 87 C 11.679147 2.126824 9.772787 88 C 10.482348 7.651946 12.508062 89 H 3.231445 7.595845 2.616732 90 H 3.499600 9.365849 2.798681 91 H 3.408459 8.325568 4.252913 92 H 6.254139 2.804981 3.563998 93 H 7.512601 2.193642 4.683916 94 H 7.884695 3.562552 3.575930 95 H 3.146528 9.152119 10.156790 96 H 2.082152 7.704325 10.103021 97 H 1.769413 9.082639 9.000867 98 H 7.907903 3.644166 10.944805 99 H 6.905794 3.827385 9.472382 100 H 6.117978 3.750648 11.087908 101 H 2.185392 12.430936 10.746926 102 H 2.011026 11.346792 9.328319 103 H 1.576911 13.082128 9.188513 104 H 1.717613 13.201735 4.481861 105 H 2.660432 13.274931 2.955872 106 H 3.172628 14.247344 4.375573 107 H 7.655864 10.141341 1.836160 108 H 9.017618 11.031665 1.070796 109 H 7.327168 11.431784 0.629339 110 H 7.989927 11.528931 12.088136 111 H 8.412250 9.964090 12.865029 112 H 6.867990 10.778933 13.274292 113 H 6.425040 16.344548 11.207877 114 H 5.453560 14.843018 11.000014 115 H 6.141589 15.666184 9.566640 116 H 11.891460 17.867596 10.442064 117 H 13.274249 17.525151 9.353974 118 H 12.639620 16.232843 10.433934 119 H 11.896605 16.642286 4.523003 120 H 11.412476 17.211217 2.885348 121 H 12.800763 16.084734 3.081642 122 H 4.525609 16.137427 4.762450 123 H 5.531377 15.149180 3.642380 124 H 5.711263 16.936711 3.680578 125 H 11.514238 10.539147 1.123242 126 H 12.704654 11.832114 0.760512 127 H 11.393209 12.131347 1.950410 128 H 16.615264 14.843367 3.289788 129 H 17.145756 13.845429 4.684181 130 H 16.996672 15.624536 4.859821 131 H 15.128697 16.157949 9.662733 132 H 16.849020 15.659888 9.553479 133 H 15.936884 15.413068 11.081552 134 H 10.629621 11.209549 12.928848 135 H 12.108823 12.112081 13.392163 136 H 12.206061 10.800574 12.168120 137 H 16.405272 11.376626 11.154862 138 H 16.803666 10.401157 9.706767 139 H 17.209409 9.777774 11.345077 140 H 14.807848 3.320922 9.220184 141 H 14.007159 4.482256 10.339447 142 H 15.794289 4.293156 10.359077 143 H 14.844959 5.128540 4.486171 144 H 15.638969 5.317212 2.883467 145 H 13.967742 4.661615 2.997951 146 H 18.100845 11.740148 4.972825 147 H 16.755050 11.407964 3.825078 148 H 18.205762 10.346711 3.851293 149 H 11.254080 7.877563 1.899416 150 H 9.827859 8.609784 1.082005 151 H 10.350799 6.947085 0.656381 152 H 9.796459 1.966863 4.422203 153 H 11.402410 1.190236 4.608188 154 H 10.952123 1.956642 3.048098 155 H 12.699743 2.398775 9.491188 156 H 11.399615 1.175390 9.302850 157 H 11.599830 2.040922 10.863636 158 H 10.602546 8.665778 12.907104 159 H 10.640616 6.919548 13.309385 160 H 9.482195 7.527576 12.078731 ---------------------------------------------------------------------- Energy is -20.873397811 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -18979.0558079 -0.0000352 0.000634 0.004520 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648490Ha -20.4660795Ha 1.55E-02 6.5m 1 Ef -18978.640669Ha -20.4582592Ha 1.21E-02 6.5m 2 Ef -18978.649196Ha -20.4667864Ha 2.44E-03 6.5m 3 Ef -18978.648543Ha -20.4661331Ha 1.16E-03 6.6m 4 Ef -18978.648462Ha -20.4660520Ha 8.27E-04 6.6m 5 Ef -18978.648422Ha -20.4660119Ha 5.54E-04 6.6m 6 Ef -18978.648417Ha -20.4660071Ha 9.03E-05 6.6m 7 Ef -18978.648437Ha -20.4660267Ha 3.89E-05 6.6m 8 Ef -18978.648441Ha -20.4660310Ha 1.72E-05 6.7m 9 Ef -18978.648442Ha -20.4660321Ha 1.05E-05 6.7m 10 Ef -18978.648444Ha -20.4660338Ha 3.70E-06 6.7m 11 Ef -18978.648445Ha -20.4660346Ha 1.72E-06 6.7m 12 Ef -18978.648445Ha -20.4660349Ha 9.34E-07 6.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16052Ha -4.368eV Energy of Lowest Unoccupied Molecular Orbital: -0.11670Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771322 18.328082 17.628898 0.000291 -0.000042 -0.000192 df S 12.775170 18.152287 21.095667 -0.000139 0.000018 0.000059 df Au 17.069868 21.365421 8.766189 0.000214 0.000174 0.000488 df S 15.087851 23.441914 5.183074 0.000065 0.000025 0.000172 df Au 18.009700 24.469703 13.256448 0.000173 -0.000083 -0.000015 df Au 22.417759 27.394544 14.389966 0.000032 -0.000343 -0.000149 df Au 12.889329 25.877113 12.181088 0.000098 -0.000318 0.000046 df Au 14.535962 15.354123 13.106705 0.000328 0.000339 -0.000074 df Au 9.725247 17.684298 14.002799 0.000057 0.000179 -0.000242 df Au 15.882410 10.194261 12.086083 0.000296 0.000016 -0.000034 df Au 23.241195 22.435133 13.358674 -0.000077 0.000041 -0.000071 df Au 25.582483 19.988088 17.291728 -0.000497 0.000092 -0.000543 df Au 21.478096 25.337491 9.435643 -0.000031 -0.000289 0.000340 df Au 27.978215 20.678433 12.447425 -0.000122 0.000266 0.000155 df Au 13.634984 20.896790 13.148186 0.000040 -0.000027 -0.000031 df S 6.785177 14.582549 15.522820 0.000110 0.000012 0.000007 df S 31.722104 18.671682 10.866076 -0.000010 -0.000152 -0.000019 df Au 24.174238 16.906306 13.301788 -0.000156 0.000163 -0.000102 df Au 19.856073 21.743988 17.739241 -0.000389 -0.000036 -0.000277 df S 21.146764 24.303171 21.324516 0.000013 0.000040 -0.000203 df Au 22.033265 19.375631 8.835815 -0.000136 -0.000564 0.000363 df S 24.911346 20.215663 5.365365 0.000019 -0.000075 0.000051 df Au 24.460681 11.578949 14.274185 -0.000395 0.000057 -0.000297 df S 20.212947 28.220771 6.097485 -0.000198 0.000173 -0.000126 df S 21.195435 31.447138 16.011329 -0.000090 0.000058 0.000019 df Au 19.771719 13.348896 13.201033 0.000086 -0.000111 0.000085 df S 28.545678 10.533922 15.935627 0.000021 -0.000016 0.000098 df Au 23.252583 13.588563 9.367989 -0.000112 0.000226 0.000616 df S 26.459214 13.333752 6.086070 -0.000052 -0.000120 0.000016 df S 28.056697 18.062371 20.645646 -0.000012 -0.000167 0.000036 df Au 16.393602 12.433436 17.031478 0.000056 0.000263 -0.000375 df S 13.458209 11.172801 20.320889 -0.000193 -0.000115 0.000159 df S 12.307396 7.981666 10.397092 -0.000046 0.000100 -0.000009 df S 12.788288 30.124153 10.602530 0.000056 -0.000048 0.000058 df Au 20.789172 16.489666 17.686216 0.000083 0.000137 -0.000594 df S 22.288331 14.011606 21.249735 0.000061 0.000030 -0.000062 df Au 17.845816 16.083880 8.713364 0.000003 0.000384 0.000317 df S 17.200143 13.267530 5.153800 0.000008 -0.000210 0.000138 df Au 14.468836 24.157538 17.095290 0.000143 -0.000075 -0.000475 df Au 12.198398 17.891714 9.165585 0.000246 -0.000045 0.000514 df S 10.472685 15.344830 5.767486 -0.000058 -0.000199 -0.000127 df S 14.771262 27.226745 20.497750 0.000023 0.000095 0.000052 df Au 10.154984 12.837109 17.844078 -0.000323 -0.000145 0.000090 df Au 11.332589 11.707813 8.168860 -0.000220 -0.000086 -0.000210 df Au 17.916371 29.332465 18.162507 -0.000134 0.000178 0.000090 df Au 16.552722 29.183290 8.426002 -0.000059 0.000096 -0.000121 df Au 28.338362 14.349906 18.218685 0.000280 -0.000113 0.000280 df Au 29.071168 15.946141 8.561271 0.000303 -0.000104 -0.000039 df Au 19.507678 10.064262 7.164435 -0.000200 0.000247 -0.000200 df S 21.970809 6.768485 8.870949 -0.000047 -0.000069 -0.000032 df Au 20.795133 7.092895 13.149601 -0.000074 -0.000179 -0.000103 df Au 21.105094 10.263125 19.203426 0.000202 -0.000218 0.000397 df S 19.782679 6.408758 17.428631 0.000123 -0.000007 0.000134 df Au 26.472522 23.820542 7.425484 0.000201 0.000073 -0.000307 df S 28.003029 27.592598 9.218781 -0.000054 -0.000031 0.000020 df Au 28.191787 26.447059 13.511334 0.000244 0.000218 -0.000104 df Au 25.054506 25.153330 19.419390 -0.000099 0.000100 0.000226 df S 29.137007 25.945979 17.835878 -0.000072 0.000048 0.000142 df Au 11.120465 22.993345 7.108248 0.000045 0.000184 -0.000132 df S 7.004202 22.413446 8.693886 -0.000154 -0.000006 -0.000001 df Au 7.728849 23.158961 13.023212 -0.000102 0.000091 0.000112 df Au 10.164063 21.094867 19.044151 -0.000275 -0.000259 0.000000 df S 7.502857 24.223625 17.337038 0.000101 -0.000261 0.000056 df Au 18.887312 18.898203 13.227725 -0.000202 -0.000140 -0.000036 df C 7.049191 15.825642 6.060106 0.000280 0.000009 0.000106 df C 13.437096 5.832166 7.917795 -0.000093 0.000236 0.000157 df C 4.815558 16.062673 17.967738 0.000195 -0.000104 -0.000134 df C 13.224356 7.737829 19.900409 0.000093 0.000334 -0.000095 df C 4.268032 23.356836 18.244885 0.000301 0.000131 -0.000153 df C 5.142010 25.146920 7.654258 0.000223 -0.000381 0.000153 df C 15.095921 20.989859 2.722594 -0.000021 0.000147 0.000345 df C 14.350884 20.000176 23.578513 0.000025 -0.000120 -0.000378 df C 11.911666 29.147434 20.074622 0.000194 -0.000122 -0.000002 df C 23.386350 32.321101 18.558790 -0.000208 -0.000137 -0.000170 df C 22.325885 30.935956 6.548124 -0.000148 -0.000186 0.000052 df C 10.405396 30.312490 8.089205 0.000304 -0.000003 0.000218 df C 22.825459 21.508998 2.908829 0.000061 -0.000100 0.000436 df C 31.332511 27.835355 8.277600 -0.000340 -0.000015 0.000149 df C 29.988924 29.144916 18.873198 -0.000101 -0.000333 -0.000206 df C 21.894209 21.938540 23.754924 -0.000070 0.000131 -0.000379 df C 31.161161 19.576783 20.324237 -0.000228 -0.000144 0.000005 df C 28.151149 8.106275 18.381992 -0.000036 0.000210 -0.000122 df C 27.755866 10.141307 6.479194 -0.000046 0.000304 -0.000060 df C 33.121758 20.706942 8.429800 -0.000130 -0.000231 0.000137 df C 19.400682 14.514398 2.771233 -0.000092 0.000017 0.000298 df C 20.505077 3.805135 7.820455 0.000123 0.000341 0.000189 df C 22.070655 4.018703 18.468120 -0.000159 0.000210 -0.000172 df C 19.808685 14.459418 23.638475 0.000156 -0.000045 -0.000400 df H 6.105939 14.354176 4.945281 0.000331 0.000072 0.000028 df H 6.612709 17.699115 5.287623 -0.000094 -0.000063 0.000093 df H 6.438674 15.735402 8.036382 -0.000137 -0.000120 -0.000016 df H 11.818833 5.298170 6.735393 0.000066 0.000154 0.000019 df H 14.198425 4.145016 8.851489 -0.000087 0.000074 -0.000210 df H 14.899751 6.730805 6.756789 -0.000003 -0.000064 0.000092 df H 5.944908 17.294972 19.193282 -0.000025 -0.000034 -0.000060 df H 3.933004 14.559543 19.091408 0.000122 0.000039 0.000038 df H 3.343600 17.164251 17.008461 0.000004 -0.000006 0.000240 df H 14.944253 6.885434 20.682929 -0.000139 -0.000077 -0.000086 df H 13.051404 7.230650 17.900433 -0.000064 -0.000063 0.000028 df H 11.561783 7.085966 20.953176 0.000150 0.000448 -0.000048 df H 4.128756 23.491168 20.309386 -0.000074 -0.000032 -0.000200 df H 3.798917 21.442813 17.628578 0.000166 0.000182 0.000032 df H 2.978906 24.722065 17.365013 -0.000194 -0.000168 0.000096 df H 3.245130 24.949079 8.468061 0.000172 -0.000070 -0.000016 df H 5.027560 25.088064 5.585051 -0.000113 0.000031 0.000194 df H 5.994072 26.925834 8.267928 -0.000023 -0.000258 -0.000061 df H 14.466290 19.163147 3.465896 0.000099 -0.000073 -0.000156 df H 17.039679 20.845770 2.020767 -0.000156 0.000100 0.000125 df H 13.845507 21.603734 1.187672 0.000198 -0.000165 0.000050 df H 15.097745 21.788016 22.846782 0.000206 -0.000048 0.000125 df H 15.896430 18.830642 24.312916 -0.000030 0.000115 0.000034 df H 12.977386 20.368470 25.086978 0.000283 -0.000022 -0.000236 df H 12.139831 30.886749 21.180515 0.000133 -0.000094 -0.000067 df H 10.304822 28.048943 20.787405 -0.000022 0.000123 -0.000039 df H 11.603495 29.604972 18.078893 0.000128 -0.000030 0.000025 df H 22.472128 33.765251 19.733048 0.000058 -0.000077 -0.000088 df H 25.084976 33.118997 17.676330 -0.000035 -0.000108 0.000277 df H 23.887388 30.676594 19.716863 0.000000 0.000091 -0.000021 df H 22.483792 31.451152 8.547433 0.000026 0.000141 -0.000040 df H 21.567507 32.525005 5.452575 -0.000065 -0.000206 0.000027 df H 24.191068 30.396464 5.823792 -0.000118 0.000041 -0.000008 df H 8.550884 30.494912 8.999755 0.000149 0.000005 -0.000226 df H 10.450250 28.627471 6.883131 0.000011 0.000166 0.000050 df H 10.790376 32.005402 6.954292 0.000058 -0.000083 0.000111 df H 21.759048 19.917396 2.118938 0.000020 0.000159 0.000112 df H 24.009613 22.360076 1.435511 -0.000181 -0.000203 0.000237 df H 21.528888 22.926149 3.681220 -0.000084 -0.000013 -0.000079 df H 31.399561 28.050288 6.216185 -0.000044 -0.000028 0.000174 df H 32.403014 26.164574 8.850557 -0.000196 0.000068 0.000048 df H 32.120487 29.526198 9.182988 -0.000015 -0.000056 -0.000050 df H 28.589777 30.535719 18.260862 0.000083 -0.000195 0.000016 df H 31.840627 29.593874 18.054694 -0.000122 0.000010 0.000054 df H 30.116804 29.127965 20.942162 0.000005 -0.000033 -0.000287 df H 20.088355 21.182467 24.434867 0.000158 0.000052 0.000003 df H 22.882584 22.889765 25.309186 -0.000164 -0.000253 -0.000155 df H 23.067463 20.409015 22.998774 -0.000056 -0.000017 0.000053 df H 31.002045 21.499690 21.079365 0.000089 -0.000135 0.000018 df H 31.756601 19.657397 18.343180 -0.000002 -0.000057 0.000097 df H 32.522516 18.479112 21.439282 -0.000142 -0.000028 -0.000042 df H 27.982727 6.274580 17.423387 -0.000035 0.000082 0.000184 df H 26.469657 8.468162 19.538553 0.000033 0.000019 -0.000047 df H 29.847193 8.111834 19.575407 -0.000048 0.000188 -0.000138 df H 28.051778 9.688081 8.477475 0.000047 0.000160 -0.000170 df H 29.553679 10.047030 5.449704 -0.000073 -0.000027 -0.000009 df H 26.395570 8.807926 5.664021 0.000145 0.000091 0.000131 df H 34.206293 22.186070 9.397554 -0.000090 -0.000074 -0.000163 df H 31.663773 21.560238 7.228461 0.000109 -0.000060 -0.000022 df H 34.403967 19.553383 7.277394 0.000006 0.000081 0.000006 df H 21.268324 14.886245 3.585251 0.000025 0.000114 -0.000001 df H 18.572220 16.269131 2.042524 0.000137 -0.000001 -0.000033 df H 19.558953 13.126777 1.238523 0.000032 0.000240 0.000131 df H 18.512152 3.715621 8.355460 0.000187 -0.000060 0.000000 df H 21.546459 2.247433 8.707511 -0.000131 0.000102 -0.000121 df H 20.696319 3.695614 5.759157 -0.000001 0.000063 0.000286 df H 24.000262 4.530660 17.936329 -0.000110 0.000039 0.000031 df H 21.542288 2.220429 17.580702 0.000049 0.000062 0.000008 df H 21.921235 3.856268 20.529721 -0.000101 0.000121 -0.000220 df H 20.034395 16.375459 24.393560 0.000039 -0.000178 -0.000080 df H 20.108853 13.075510 25.152903 -0.000070 0.000175 -0.000164 df H 17.917144 14.224514 22.829555 -0.000056 0.000048 0.000082 df binding energy -20.8734226Ha -567.99497eV -13098.532kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0388280Ha Electrostatic = -1.1246372Ha Exchange-correlation = 7.3915080Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4073877Ha ===================== Total DFT-D energy = -18979.0558327Ha Total Energy Binding E Time Iter Ef -18979.055833Ha -20.8734226Ha 6.9m 14 Df binding energy extrapolated to T=0K -20.8734226 Ha -567.99497 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 15 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345824 9.698803 9.328811 2 S 6.760329 9.605776 11.163346 3 Au 9.032985 11.306094 4.638867 4 S 7.984147 12.404927 2.742765 5 Au 9.530323 12.948809 7.015010 6 Au 11.862967 14.496568 7.614842 7 Au 6.820739 13.693578 6.445954 8 Au 7.692100 8.125052 6.935770 9 Au 5.146379 9.358127 7.409962 10 Au 8.404609 5.394571 6.395680 11 Au 12.298711 11.872161 7.069106 12 Au 13.537667 10.577241 9.150388 13 Au 11.365719 13.408023 4.993127 14 Au 14.805434 10.942556 6.586893 15 Au 7.215323 11.058105 6.957721 16 S 3.590561 7.716753 8.214323 17 S 16.786614 9.880629 5.750080 18 Au 12.792456 8.946432 7.039003 19 Au 10.507382 11.506423 9.387202 20 S 11.190386 12.860684 11.284448 21 Au 11.659502 10.253142 4.675712 22 S 13.182517 10.697668 2.839229 23 Au 12.944035 6.127316 7.553573 24 S 10.696231 14.933789 3.226650 25 S 11.216141 16.641109 8.472830 26 Au 10.462743 7.063932 6.985686 27 S 15.105722 5.574312 8.432771 28 Au 12.304737 7.190758 4.957327 29 S 14.001613 7.055918 3.220609 30 S 14.846965 9.558195 10.925206 31 Au 8.675120 6.579491 9.012670 32 S 7.121777 5.912392 10.753351 33 S 6.512794 4.223716 5.501904 34 S 6.767271 15.941015 5.610617 35 Au 11.001156 8.725955 9.359143 36 S 11.794477 7.414623 11.244875 37 Au 9.443599 8.511223 4.610913 38 S 9.101924 7.020875 2.727274 39 Au 7.656578 12.783619 9.046438 40 Au 6.455114 9.467887 4.850219 41 S 5.541906 8.120135 3.052022 42 S 7.816615 14.407773 10.846942 43 Au 5.373786 6.793105 9.442679 44 Au 5.996948 6.195508 4.322775 45 Au 9.480935 15.522072 9.611185 46 Au 8.759323 15.443132 4.458848 47 Au 14.996016 7.593643 9.640913 48 Au 15.383799 8.438334 4.530430 49 Au 10.323018 5.325778 3.791256 50 S 11.626451 3.581728 4.694304 51 Au 11.004311 3.753398 6.958469 52 Au 11.168335 5.431012 10.162015 53 S 10.468543 3.391369 9.222834 54 Au 14.008655 12.605288 3.929397 55 S 14.818565 14.601374 4.878369 56 Au 14.918451 13.995181 7.149890 57 Au 13.258273 13.310569 10.276298 58 S 15.418640 13.730021 9.438340 59 Au 5.884697 12.167554 3.761523 60 S 3.706464 11.860685 4.600606 61 Au 4.089931 12.255195 6.891587 62 Au 5.378591 11.162923 10.077730 63 S 3.970341 12.818590 9.174365 64 Au 9.994735 10.000498 6.999811 65 C 3.730271 8.374569 3.206870 66 C 7.110605 3.086250 4.189917 67 C 2.548283 8.500000 9.508118 68 C 6.998028 4.094683 10.530843 69 C 2.258545 12.359905 9.654777 70 C 2.721035 13.307177 4.050459 71 C 7.988417 11.107355 1.440735 72 C 7.594161 10.583638 12.477212 73 C 6.303382 15.424158 10.623032 74 C 12.375523 17.103590 9.820889 75 C 11.814350 16.370603 3.465118 76 C 5.506299 16.040679 4.280623 77 C 12.078713 11.382072 1.539286 78 C 16.580451 14.729835 4.380317 79 C 15.869455 15.422826 9.987266 80 C 11.585917 11.609376 12.570564 81 C 16.489776 10.359588 10.755123 82 C 14.896946 4.289656 9.727331 83 C 14.687772 5.366549 3.428642 84 C 17.527280 10.957642 4.460858 85 C 10.266399 7.680689 1.466474 86 C 10.850820 2.013591 4.138406 87 C 11.679287 2.126606 9.772908 88 C 10.482305 7.651594 12.508942 89 H 3.231124 7.595903 2.616930 90 H 3.499295 9.365968 2.798089 91 H 3.407200 8.326816 4.252670 92 H 6.254257 2.803671 3.564216 93 H 7.513483 2.193448 4.684006 94 H 7.884609 3.561788 3.575539 95 H 3.145910 9.152105 10.156647 96 H 2.081256 7.704578 10.102738 97 H 1.769357 9.082930 9.000490 98 H 7.908158 3.643615 10.944935 99 H 6.906505 3.826295 9.472501 100 H 6.118232 3.749732 11.087943 101 H 2.184843 12.430991 10.747264 102 H 2.010300 11.347048 9.328642 103 H 1.576369 13.082353 9.189169 104 H 1.717249 13.202484 4.481105 105 H 2.660470 13.276032 2.955482 106 H 3.171926 14.248538 4.375199 107 H 7.655231 10.140701 1.834073 108 H 9.017010 11.031106 1.069344 109 H 7.326727 11.432203 0.628489 110 H 7.989383 11.529721 12.089996 111 H 8.412029 9.964746 12.865841 112 H 6.867337 10.778530 13.275457 113 H 6.424122 16.344564 11.208246 114 H 5.453077 14.842862 11.000221 115 H 6.140305 15.666276 9.566938 116 H 11.891738 17.867801 10.442279 117 H 13.274398 17.525818 9.353911 118 H 12.640662 16.233355 10.433715 119 H 11.897910 16.643233 4.523107 120 H 11.413033 17.211491 2.885378 121 H 12.801362 16.085116 3.081818 122 H 4.524933 16.137212 4.762465 123 H 5.530034 15.149005 3.642396 124 H 5.710021 16.936529 3.680053 125 H 11.514392 10.539832 1.121294 126 H 12.705340 11.832443 0.759640 127 H 11.392597 12.131996 1.948018 128 H 16.615932 14.843573 3.289463 129 H 17.146936 13.845696 4.683513 130 H 16.997430 15.624591 4.859428 131 H 15.129058 16.158807 9.663232 132 H 16.849334 15.660403 9.554133 133 H 15.937126 15.413855 11.082115 134 H 10.630300 11.209279 12.930375 135 H 12.108942 12.112742 13.393045 136 H 12.206776 10.799986 12.170427 137 H 16.405576 11.377146 11.154719 138 H 16.804870 10.402247 9.706793 139 H 17.210174 9.778725 11.345179 140 H 14.807821 3.320365 9.220059 141 H 14.007139 4.481158 10.339357 142 H 15.794454 4.292598 10.358859 143 H 14.844361 5.126711 4.486086 144 H 15.639133 5.316659 2.883859 145 H 13.967934 4.660954 2.997271 146 H 18.101191 11.740363 4.972971 147 H 16.755747 11.409187 3.825137 148 H 18.205795 10.347205 3.851031 149 H 11.254713 7.877462 1.897233 150 H 9.827996 8.609253 1.080857 151 H 10.350152 6.946391 0.655398 152 H 9.796209 1.966222 4.421519 153 H 11.401895 1.189290 4.607817 154 H 10.952020 1.955635 3.047615 155 H 12.700392 2.397522 9.491496 156 H 11.399688 1.175000 9.303307 157 H 11.600218 2.040649 10.863861 158 H 10.601745 8.665520 12.908516 159 H 10.641147 6.919262 13.310343 160 H 9.481344 7.527289 12.080880 ---------------------------------------------------------------------- Energy is -20.873422603 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -18979.0558327 -0.0000248 0.000594 0.004026 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648604Ha -20.4661936Ha 1.55E-02 6.9m 1 Ef -18978.640775Ha -20.4583647Ha 1.21E-02 6.9m 2 Ef -18978.649307Ha -20.4668971Ha 2.44E-03 6.9m 3 Ef -18978.648648Ha -20.4662379Ha 1.16E-03 7.0m 4 Ef -18978.648567Ha -20.4661570Ha 8.36E-04 7.0m 5 Ef -18978.648525Ha -20.4661153Ha 5.56E-04 7.0m 6 Ef -18978.648520Ha -20.4661099Ha 9.05E-05 7.0m 7 Ef -18978.648540Ha -20.4661295Ha 3.88E-05 7.0m 8 Ef -18978.648544Ha -20.4661338Ha 1.71E-05 7.1m 9 Ef -18978.648545Ha -20.4661350Ha 1.05E-05 7.1m 10 Ef -18978.648547Ha -20.4661367Ha 3.58E-06 7.1m 11 Ef -18978.648547Ha -20.4661374Ha 1.66E-06 7.1m 12 Ef -18978.648548Ha -20.4661377Ha 9.35E-07 7.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16048Ha -4.367eV Energy of Lowest Unoccupied Molecular Orbital: -0.11670Ha -3.176eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770413 18.327692 17.630823 0.000172 -0.000070 -0.000073 df S 12.775570 18.153098 21.097431 0.000053 0.000029 0.000180 df Au 17.068780 21.365299 8.764625 0.000175 0.000223 0.000380 df S 15.087795 23.440326 5.180758 0.000095 -0.000129 -0.000001 df Au 18.009442 24.470110 13.256045 0.000134 -0.000037 -0.000003 df Au 22.418581 27.395006 14.390976 0.000036 -0.000201 -0.000085 df Au 12.888865 25.878581 12.180391 0.000060 -0.000177 -0.000024 df Au 14.535620 15.353671 13.106964 0.000293 0.000278 -0.000056 df Au 9.724228 17.684031 14.003383 -0.000007 0.000155 -0.000210 df Au 15.881749 10.193048 12.085754 0.000176 -0.000092 -0.000095 df Au 23.241389 22.434694 13.359319 -0.000057 0.000010 -0.000063 df Au 25.582772 19.987735 17.293471 -0.000458 0.000074 -0.000382 df Au 21.479341 25.337823 9.435109 -0.000017 -0.000227 0.000164 df Au 27.979402 20.679551 12.447864 0.000003 0.000253 0.000108 df Au 13.633898 20.897245 13.148963 0.000003 -0.000037 0.000002 df S 6.784364 14.582469 15.523705 -0.000022 0.000134 0.000127 df S 31.721780 18.673458 10.865095 0.000018 0.000037 -0.000127 df Au 24.174646 16.906697 13.301584 -0.000101 0.000144 -0.000096 df Au 19.856264 21.743740 17.740834 -0.000355 0.000001 -0.000211 df S 21.147530 24.301466 21.326663 0.000010 -0.000116 -0.000011 df Au 22.032880 19.377003 8.833441 -0.000042 -0.000504 0.000231 df S 24.909758 20.216621 5.363109 -0.000144 -0.000066 -0.000075 df Au 24.461312 11.578436 14.275371 -0.000230 -0.000024 -0.000203 df S 20.214733 28.221647 6.099082 -0.000018 0.000241 -0.000035 df S 21.196986 31.446992 16.011784 0.000099 0.000044 0.000099 df Au 19.771604 13.348869 13.200812 0.000103 -0.000097 0.000047 df S 28.545069 10.532676 15.935871 -0.000103 -0.000145 0.000134 df Au 23.252687 13.588379 9.367614 -0.000086 0.000219 0.000500 df S 26.459609 13.331973 6.087175 -0.000038 -0.000281 0.000065 df S 28.059126 18.062872 20.644601 0.000144 -0.000021 -0.000048 df Au 16.392619 12.433117 17.032247 -0.000011 0.000255 -0.000254 df S 13.458109 11.170969 20.320861 -0.000121 -0.000256 0.000095 df S 12.308315 7.980124 10.396523 0.000119 -0.000038 -0.000091 df S 12.786953 30.124513 10.600927 -0.000111 -0.000089 -0.000039 df Au 20.789149 16.488919 17.687720 0.000136 0.000069 -0.000487 df S 22.286702 14.012099 21.251852 -0.000057 0.000121 0.000076 df Au 17.845117 16.083020 8.711563 -0.000060 0.000265 0.000186 df S 17.201817 13.267655 5.152343 0.000099 0.000003 -0.000028 df Au 14.469032 24.158474 17.096015 0.000146 -0.000046 -0.000358 df Au 12.197786 17.891577 9.165210 0.000216 -0.000098 0.000369 df S 10.471256 15.344841 5.768825 -0.000200 -0.000115 -0.000047 df S 14.770249 27.228196 20.497111 -0.000134 0.000167 -0.000021 df Au 10.153870 12.835705 17.845263 -0.000322 -0.000167 0.000109 df Au 11.331309 11.706681 8.168743 -0.000237 -0.000072 -0.000235 df Au 17.916159 29.334295 18.163177 -0.000146 0.000183 0.000120 df Au 16.552648 29.184775 8.425063 -0.000049 0.000114 -0.000127 df Au 28.340448 14.349300 18.219038 0.000294 -0.000100 0.000304 df Au 29.071891 15.945865 8.560851 0.000312 -0.000107 -0.000047 df Au 19.509513 10.063291 7.163962 -0.000132 0.000188 -0.000147 df S 21.971301 6.766236 8.870269 -0.000075 -0.000198 -0.000073 df Au 20.796524 7.092333 13.149585 -0.000069 -0.000149 -0.000063 df Au 21.104446 10.263223 19.203961 0.000172 -0.000229 0.000357 df S 19.784430 6.407850 17.428707 0.000219 -0.000144 0.000165 df Au 26.472332 23.821131 7.424398 0.000176 0.000094 -0.000280 df S 28.005374 27.592216 9.218660 0.000157 0.000010 -0.000016 df Au 28.192894 26.447147 13.511603 0.000218 0.000207 -0.000134 df Au 25.055264 25.152799 19.420265 -0.000087 0.000091 0.000198 df S 29.138049 25.947367 17.836925 0.000028 0.000156 0.000192 df Au 11.120367 22.993240 7.107413 0.000028 0.000157 -0.000100 df S 7.003749 22.415985 8.693250 -0.000224 0.000103 -0.000084 df Au 7.728172 23.160780 13.023086 -0.000090 0.000105 0.000113 df Au 10.164529 21.096178 19.044391 -0.000244 -0.000221 -0.000018 df S 7.501120 24.224157 17.337467 -0.000131 -0.000258 0.000093 df Au 18.887240 18.898721 13.227854 -0.000166 -0.000096 -0.000007 df C 7.048793 15.826010 6.059796 0.000563 -0.000071 0.000032 df C 13.437153 5.831404 7.918166 -0.000233 0.000474 0.000382 df C 4.814847 16.062368 17.966892 0.000252 -0.000299 -0.000379 df C 13.224556 7.736900 19.900799 0.000037 0.000603 -0.000024 df C 4.267616 23.357237 18.245485 0.000542 0.000279 -0.000215 df C 5.141754 25.148593 7.653611 0.000343 -0.000561 0.000222 df C 15.095024 20.989840 2.720715 -0.000071 0.000417 0.000530 df C 14.349324 20.000510 23.580325 -0.000241 -0.000308 -0.000499 df C 11.910848 29.147180 20.074989 0.000401 -0.000354 0.000010 df C 23.386544 32.321830 18.558366 -0.000475 -0.000135 -0.000373 df C 22.326516 30.936333 6.548403 -0.000430 -0.000396 -0.000007 df C 10.404164 30.312225 8.089170 0.000514 -0.000061 0.000427 df C 22.825950 21.509819 2.906315 0.000339 -0.000191 0.000560 df C 31.333407 27.835364 8.277041 -0.000636 -0.000033 0.000227 df C 29.989338 29.145689 18.874274 -0.000082 -0.000611 -0.000217 df C 21.895038 21.938711 23.756876 -0.000126 0.000369 -0.000588 df C 31.161834 19.577585 20.323998 -0.000545 -0.000306 0.000043 df C 28.151567 8.105557 18.381414 0.000120 0.000429 -0.000307 df C 27.755537 10.140234 6.479317 -0.000124 0.000590 -0.000080 df C 33.121910 20.707673 8.430228 -0.000269 -0.000373 0.000374 df C 19.400555 14.513093 2.769594 -0.000300 -0.000173 0.000512 df C 20.504957 3.804041 7.819571 0.000254 0.000554 0.000228 df C 22.071097 4.018060 18.468565 -0.000388 0.000313 -0.000244 df C 19.808427 14.458859 23.640563 0.000407 -0.000142 -0.000545 df H 6.104847 14.354164 4.945578 0.000272 0.000016 -0.000010 df H 6.612324 17.699431 5.286447 -0.000130 0.000013 0.000099 df H 6.436705 15.737757 8.035981 -0.000190 -0.000086 0.000055 df H 11.818935 5.295654 6.735730 -0.000030 0.000102 -0.000080 df H 14.200093 4.144563 8.851970 -0.000022 -0.000011 -0.000154 df H 14.899602 6.729579 6.755960 0.000080 -0.000044 0.000039 df H 5.943871 17.294993 19.193127 0.000040 0.000054 0.000011 df H 3.931254 14.559916 19.090861 0.000108 0.000021 0.000066 df H 3.343491 17.164766 17.007430 -0.000004 0.000022 0.000238 df H 14.944916 6.884591 20.683285 -0.000051 -0.000120 -0.000075 df H 13.052739 7.228858 17.900600 -0.000040 -0.000103 -0.000068 df H 11.561988 7.083656 20.953306 0.000074 0.000387 -0.000001 df H 4.127918 23.491307 20.310297 -0.000100 -0.000028 -0.000101 df H 3.797398 21.442976 17.629093 0.000112 0.000039 -0.000011 df H 2.978270 24.722717 17.366005 -0.000210 -0.000137 0.000080 df H 3.244224 24.950492 8.466780 0.000057 -0.000074 0.000028 df H 5.027801 25.089930 5.584072 -0.000111 0.000027 0.000098 df H 5.992883 26.928304 8.267376 0.000010 -0.000149 -0.000035 df H 14.465036 19.162164 3.462520 0.000079 -0.000200 -0.000142 df H 17.038870 20.844647 2.018048 -0.000026 0.000059 0.000083 df H 13.844427 21.604724 1.186115 0.000153 -0.000129 0.000028 df H 15.096473 21.789453 22.849815 0.000308 0.000114 0.000069 df H 15.896095 18.831589 24.314272 0.000081 0.000054 0.000047 df H 12.975805 20.367802 25.089382 0.000229 0.000002 -0.000165 df H 12.138023 30.886926 21.181267 0.000134 0.000026 0.000013 df H 10.304009 28.048472 20.787832 -0.000067 0.000127 -0.000043 df H 11.601064 29.605178 18.079380 0.000084 -0.000022 -0.000032 df H 22.472523 33.765725 19.733570 0.000039 -0.000017 -0.000016 df H 25.085287 33.120325 17.675792 0.000061 -0.000086 0.000223 df H 23.889192 30.677344 19.716519 0.000049 -0.000015 0.000037 df H 22.486013 31.452575 8.547678 0.000077 0.000174 0.000048 df H 21.568576 32.525821 5.452591 -0.000078 -0.000111 -0.000021 df H 24.192297 30.397067 5.824113 0.000015 0.000017 -0.000029 df H 8.549480 30.494532 9.000143 0.000055 -0.000003 -0.000191 df H 10.447902 28.626918 6.883090 -0.000014 0.000113 0.000019 df H 10.788125 32.005214 6.953213 0.000079 0.000031 0.000026 df H 21.759283 19.918341 2.115383 -0.000072 0.000069 0.000074 df H 24.011086 22.360977 1.433620 -0.000142 -0.000180 0.000211 df H 21.527966 22.927294 3.677193 -0.000217 0.000087 -0.000043 df H 31.400796 28.050696 6.215342 -0.000013 -0.000019 0.000073 df H 32.405366 26.164941 8.849322 -0.000131 0.000012 0.000061 df H 32.121830 29.526390 9.182391 0.000030 0.000011 -0.000013 df H 28.590279 30.537507 18.261711 -0.000058 -0.000031 -0.000044 df H 31.841364 29.594751 18.055746 -0.000034 0.000026 0.000004 df H 30.117215 29.129380 20.943596 0.000014 -0.000016 -0.000171 df H 20.089286 21.181910 24.437512 0.000064 -0.000020 0.000036 df H 22.883051 22.891302 25.310964 -0.000113 -0.000178 -0.000098 df H 23.068787 20.408027 23.002696 0.000000 -0.000140 0.000037 df H 31.002436 21.500803 21.079089 0.000100 -0.000050 0.000034 df H 31.758691 19.659376 18.343082 0.000046 -0.000021 0.000015 df H 32.524073 18.480807 21.439521 -0.000059 -0.000072 0.000018 df H 27.982739 6.273482 17.422874 -0.000072 -0.000009 0.000152 df H 26.469581 8.466223 19.538464 -0.000094 0.000007 0.000024 df H 29.847558 8.110562 19.575243 -0.000004 0.000174 -0.000088 df H 28.050666 9.684659 8.477580 0.000055 0.000095 -0.000066 df H 29.554076 10.046116 5.450399 0.000015 -0.000034 -0.000069 df H 26.395681 8.806641 5.662631 0.000068 -0.000016 0.000085 df H 34.207039 22.186566 9.398064 -0.000079 -0.000024 -0.000146 df H 31.664814 21.562456 7.228603 0.000098 -0.000025 -0.000047 df H 34.404016 19.554119 7.276927 0.000083 0.000016 -0.000085 df H 21.269380 14.885894 3.581463 0.000137 0.000177 0.000014 df H 18.572239 16.268228 2.040576 0.000111 0.000107 -0.000062 df H 19.557785 13.125196 1.236598 0.000032 0.000174 0.000057 df H 18.511438 3.714607 8.354261 0.000030 -0.000077 0.000033 df H 21.545770 2.245641 8.707046 -0.000065 0.000008 -0.000056 df H 20.696143 3.693768 5.757864 -0.000006 0.000032 0.000140 df H 24.001550 4.528417 17.936812 0.000014 0.000035 0.000009 df H 21.542343 2.219652 17.581476 0.000057 0.000047 -0.000004 df H 21.922073 3.855598 20.530444 -0.000087 0.000106 -0.000142 df H 20.032948 16.375294 24.396138 0.000007 -0.000050 -0.000042 df H 20.109883 13.074726 25.154831 -0.000039 0.000114 -0.000123 df H 17.915757 14.223933 22.833151 -0.000201 0.000071 0.000055 df binding energy -20.8734481Ha -567.99566eV -13098.548kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0163271Ha Electrostatic = -1.1460789Ha Exchange-correlation = 7.3903460Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4073104Ha ===================== Total DFT-D energy = -18979.0558581Ha Total Energy Binding E Time Iter Ef -18979.055858Ha -20.8734481Ha 7.3m 14 Df binding energy extrapolated to T=0K -20.8734481 Ha -567.99566 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 16 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345343 9.698597 9.329830 2 S 6.760540 9.606206 11.164280 3 Au 9.032409 11.306029 4.638040 4 S 7.984118 12.404086 2.741539 5 Au 9.530186 12.949025 7.014797 6 Au 11.863402 14.496813 7.615376 7 Au 6.820494 13.694355 6.445585 8 Au 7.691919 8.124813 6.935907 9 Au 5.145840 9.357986 7.410271 10 Au 8.404260 5.393929 6.395506 11 Au 12.298814 11.871929 7.069447 12 Au 13.537820 10.577054 9.151311 13 Au 11.366378 13.408199 4.992845 14 Au 14.806062 10.943147 6.587126 15 Au 7.214748 11.058346 6.958132 16 S 3.590131 7.716710 8.214791 17 S 16.786443 9.881568 5.749561 18 Au 12.792672 8.946639 7.038895 19 Au 10.507483 11.506292 9.388045 20 S 11.190791 12.859782 11.285584 21 Au 11.659298 10.253869 4.674456 22 S 13.181676 10.698175 2.838035 23 Au 12.944369 6.127045 7.554201 24 S 10.697176 14.934253 3.227495 25 S 11.216962 16.641031 8.473071 26 Au 10.462682 7.063917 6.985569 27 S 15.105400 5.573652 8.432900 28 Au 12.304792 7.190660 4.957128 29 S 14.001822 7.054976 3.221194 30 S 14.848250 9.558460 10.924653 31 Au 8.674600 6.579322 9.013077 32 S 7.121725 5.911422 10.753337 33 S 6.513280 4.222900 5.501603 34 S 6.766564 15.941206 5.609769 35 Au 11.001144 8.725560 9.359938 36 S 11.793615 7.414883 11.245996 37 Au 9.443229 8.510768 4.609961 38 S 9.102809 7.020941 2.726503 39 Au 7.656682 12.784114 9.046821 40 Au 6.454790 9.467815 4.850020 41 S 5.541150 8.120140 3.052730 42 S 7.816079 14.408541 10.846604 43 Au 5.373197 6.792362 9.443307 44 Au 5.996271 6.194909 4.322712 45 Au 9.480823 15.523041 9.611539 46 Au 8.759284 15.443918 4.458351 47 Au 14.997119 7.593323 9.641099 48 Au 15.384182 8.438188 4.530207 49 Au 10.323990 5.325264 3.791005 50 S 11.626712 3.580538 4.693944 51 Au 11.005046 3.753101 6.958461 52 Au 11.167992 5.431064 10.162298 53 S 10.469470 3.390888 9.222875 54 Au 14.008555 12.605600 3.928822 55 S 14.819805 14.601172 4.878305 56 Au 14.919037 13.995228 7.150032 57 Au 13.258675 13.310288 10.276762 58 S 15.419191 13.730755 9.438894 59 Au 5.884645 12.167499 3.761081 60 S 3.706224 11.862028 4.600270 61 Au 4.089572 12.256157 6.891521 62 Au 5.378837 11.163617 10.077858 63 S 3.969422 12.818872 9.174593 64 Au 9.994697 10.000772 6.999879 65 C 3.730060 8.374764 3.206706 66 C 7.110635 3.085846 4.190113 67 C 2.547907 8.499839 9.507670 68 C 6.998133 4.094191 10.531049 69 C 2.258325 12.360118 9.655095 70 C 2.720899 13.308062 4.050117 71 C 7.987943 11.107345 1.439740 72 C 7.593335 10.583814 12.478171 73 C 6.302949 15.424023 10.623227 74 C 12.375626 17.103976 9.820665 75 C 11.814683 16.370803 3.465266 76 C 5.505647 16.040539 4.280604 77 C 12.078972 11.382506 1.537956 78 C 16.580925 14.729840 4.380022 79 C 15.869674 15.423235 9.987836 80 C 11.586355 11.609466 12.571597 81 C 16.490132 10.360012 10.754997 82 C 14.897167 4.289276 9.727025 83 C 14.687597 5.365981 3.428707 84 C 17.527360 10.958029 4.461084 85 C 10.266332 7.679998 1.465606 86 C 10.850756 2.013012 4.137939 87 C 11.679521 2.126266 9.773144 88 C 10.482168 7.651299 12.510047 89 H 3.230546 7.595896 2.617087 90 H 3.499091 9.366136 2.797467 91 H 3.406158 8.328062 4.252458 92 H 6.254311 2.802339 3.564395 93 H 7.514365 2.193208 4.684261 94 H 7.884530 3.561140 3.575100 95 H 3.145361 9.152116 10.156565 96 H 2.080330 7.704776 10.102449 97 H 1.769299 9.083203 8.999944 98 H 7.908509 3.643169 10.945123 99 H 6.907212 3.825347 9.472590 100 H 6.118341 3.748509 11.088012 101 H 2.184400 12.431064 10.747746 102 H 2.009496 11.347134 9.328914 103 H 1.576033 13.082699 9.189694 104 H 1.716769 13.203232 4.480427 105 H 2.660598 13.277019 2.954964 106 H 3.171297 14.249845 4.374907 107 H 7.654568 10.140180 1.832287 108 H 9.016582 11.030512 1.067905 109 H 7.326155 11.432727 0.627665 110 H 7.988710 11.530482 12.091601 111 H 8.411851 9.965248 12.866558 112 H 6.866500 10.778177 13.276729 113 H 6.423165 16.344657 11.208644 114 H 5.452647 14.842612 11.000447 115 H 6.139019 15.666385 9.567196 116 H 11.891947 17.868052 10.442555 117 H 13.274562 17.526521 9.353627 118 H 12.641616 16.233751 10.433533 119 H 11.899085 16.643986 4.523236 120 H 11.413599 17.211923 2.885387 121 H 12.802012 16.085435 3.081988 122 H 4.524190 16.137012 4.762670 123 H 5.528792 15.148713 3.642374 124 H 5.708830 16.936430 3.679482 125 H 11.514517 10.540332 1.119412 126 H 12.706120 11.832920 0.758639 127 H 11.392109 12.132602 1.945887 128 H 16.616585 14.843789 3.289018 129 H 17.148181 13.845891 4.682859 130 H 16.998140 15.624693 4.859112 131 H 15.129324 16.159753 9.663681 132 H 16.849724 15.660868 9.554689 133 H 15.937344 15.414604 11.082874 134 H 10.630792 11.208984 12.931775 135 H 12.109189 12.113555 13.393985 136 H 12.207476 10.799463 12.172503 137 H 16.405783 11.377735 11.154574 138 H 16.805976 10.403294 9.706741 139 H 17.210998 9.779622 11.345306 140 H 14.807828 3.319783 9.219788 141 H 14.007099 4.480132 10.339310 142 H 15.794648 4.291924 10.358772 143 H 14.843773 5.124901 4.486142 144 H 15.639343 5.316175 2.884227 145 H 13.967993 4.660274 2.996535 146 H 18.101586 11.740625 4.973241 147 H 16.756298 11.410360 3.825212 148 H 18.205821 10.347594 3.850784 149 H 11.255271 7.877276 1.895229 150 H 9.828005 8.608775 1.079827 151 H 10.349534 6.945554 0.654379 152 H 9.795831 1.965686 4.420884 153 H 11.401531 1.188342 4.607570 154 H 10.951927 1.954658 3.046930 155 H 12.701073 2.396335 9.491752 156 H 11.399717 1.174589 9.303717 157 H 11.600662 2.040294 10.864243 158 H 10.600980 8.665433 12.909880 159 H 10.641692 6.918847 13.311363 160 H 9.480610 7.526981 12.082783 ---------------------------------------------------------------------- Energy is -20.873448101 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -18979.0558581 -0.0000255 0.000636 0.005934 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648781Ha -20.4663706Ha 1.55E-02 7.3m 1 Ef -18978.640933Ha -20.4585225Ha 1.21E-02 7.3m 2 Ef -18978.649480Ha -20.4670696Ha 2.45E-03 7.4m 3 Ef -18978.648807Ha -20.4663966Ha 1.17E-03 7.4m 4 Ef -18978.648726Ha -20.4663156Ha 8.45E-04 7.4m 5 Ef -18978.648682Ha -20.4662715Ha 5.55E-04 7.4m 6 Ef -18978.648675Ha -20.4662652Ha 9.06E-05 7.4m 7 Ef -18978.648695Ha -20.4662849Ha 3.85E-05 7.5m 8 Ef -18978.648699Ha -20.4662891Ha 1.71E-05 7.5m 9 Ef -18978.648700Ha -20.4662903Ha 1.05E-05 7.5m 10 Ef -18978.648702Ha -20.4662919Ha 4.05E-06 7.5m 11 Ef -18978.648703Ha -20.4662927Ha 1.82E-06 7.5m 12 Ef -18978.648703Ha -20.4662930Ha 9.30E-07 7.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16041Ha -4.365eV Energy of Lowest Unoccupied Molecular Orbital: -0.11669Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.768898 18.327234 17.633754 -0.000033 -0.000118 0.000127 df S 12.775930 18.154259 21.099763 0.000267 -0.000016 0.000225 df Au 17.066934 21.364734 8.761746 0.000107 0.000293 0.000185 df S 15.087582 23.438266 5.177368 0.000131 -0.000255 -0.000148 df Au 18.008857 24.470782 13.255447 0.000068 0.000042 0.000015 df Au 22.419968 27.395905 14.392501 0.000047 0.000040 0.000024 df Au 12.887893 25.881016 12.179507 -0.000009 0.000048 -0.000139 df Au 14.534673 15.352592 13.107410 0.000229 0.000152 -0.000018 df Au 9.722611 17.683604 14.004474 -0.000123 0.000106 -0.000142 df Au 15.880619 10.191137 12.085567 -0.000004 -0.000250 -0.000180 df Au 23.241825 22.434085 13.360369 -0.000032 -0.000038 -0.000050 df Au 25.583548 19.987087 17.296383 -0.000371 0.000039 -0.000097 df Au 21.481025 25.338576 9.434257 -0.000002 -0.000111 -0.000136 df Au 27.981401 20.680942 12.448572 0.000222 0.000221 0.000023 df Au 13.632254 20.898013 13.150103 -0.000049 -0.000041 0.000056 df S 6.783270 14.582123 15.524785 -0.000150 0.000255 0.000196 df S 31.721262 18.675959 10.863886 -0.000004 0.000250 -0.000177 df Au 24.175413 16.907056 13.301423 0.000002 0.000112 -0.000079 df Au 19.857064 21.743325 17.743522 -0.000279 0.000070 -0.000088 df S 21.148659 24.299218 21.329810 -0.000037 -0.000254 0.000171 df Au 22.032283 19.379788 8.829589 0.000114 -0.000384 0.000005 df S 24.907734 20.218127 5.359885 -0.000288 -0.000080 -0.000133 df Au 24.462569 11.577457 14.277185 0.000070 -0.000172 -0.000026 df S 20.217304 28.222619 6.101420 0.000171 0.000204 0.000103 df S 21.199060 31.446689 16.012282 0.000276 -0.000034 0.000115 df Au 19.771309 13.348920 13.200414 0.000086 -0.000075 -0.000009 df S 28.544367 10.531102 15.936036 -0.000283 -0.000208 0.000089 df Au 23.252853 13.588119 9.366527 -0.000027 0.000194 0.000265 df S 26.460245 13.329808 6.088713 -0.000062 -0.000334 0.000142 df S 28.062483 18.063555 20.643185 0.000227 0.000153 -0.000169 df Au 16.391199 12.432531 17.033546 -0.000119 0.000231 -0.000051 df S 13.458028 11.168668 20.320772 0.000002 -0.000276 -0.000021 df S 12.309435 7.977953 10.395841 0.000304 -0.000136 -0.000122 df S 12.785220 30.125194 10.598659 -0.000242 -0.000159 -0.000079 df Au 20.788866 16.487749 17.690658 0.000220 -0.000050 -0.000282 df S 22.284465 14.012585 21.254860 -0.000143 0.000216 0.000157 df Au 17.844200 16.081448 8.708665 -0.000166 0.000061 -0.000034 df S 17.204092 13.267698 5.150236 0.000139 0.000306 -0.000190 df Au 14.469264 24.159839 17.097476 0.000140 0.000009 -0.000143 df Au 12.196740 17.891360 9.164306 0.000151 -0.000187 0.000095 df S 10.469463 15.344918 5.770773 -0.000255 0.000027 0.000076 df S 14.769019 27.230133 20.496254 -0.000254 0.000166 -0.000121 df Au 10.152704 12.833857 17.846860 -0.000283 -0.000207 0.000154 df Au 11.329767 11.705087 8.168926 -0.000247 -0.000077 -0.000245 df Au 17.916086 29.336752 18.163993 -0.000141 0.000198 0.000148 df Au 16.552601 29.186816 8.423858 -0.000041 0.000141 -0.000125 df Au 28.343115 14.348531 18.219095 0.000306 -0.000101 0.000310 df Au 29.072509 15.945620 8.560278 0.000288 -0.000133 -0.000081 df Au 19.512431 10.061594 7.163453 0.000010 0.000044 -0.000032 df S 21.972163 6.763273 8.869353 -0.000071 -0.000207 -0.000091 df Au 20.798697 7.091710 13.149645 -0.000061 -0.000103 0.000013 df Au 21.103224 10.263732 19.204239 0.000125 -0.000217 0.000288 df S 19.786664 6.406760 17.428581 0.000242 -0.000227 0.000138 df Au 26.471765 23.821850 7.423177 0.000119 0.000099 -0.000236 df S 28.008537 27.591637 9.218506 0.000305 0.000069 -0.000049 df Au 28.194228 26.446971 13.512235 0.000178 0.000171 -0.000118 df Au 25.056523 25.151858 19.421286 -0.000043 0.000075 0.000139 df S 29.139501 25.949150 17.838189 0.000114 0.000167 0.000176 df Au 11.120185 22.992854 7.106297 -0.000022 0.000100 -0.000037 df S 7.003431 22.419547 8.692485 -0.000190 0.000131 -0.000139 df Au 7.727288 23.163332 13.022728 -0.000077 0.000112 0.000075 df Au 10.165619 21.098448 19.044794 -0.000163 -0.000179 -0.000029 df S 7.498848 24.225284 17.337963 -0.000326 -0.000180 0.000110 df Au 18.887357 18.899615 13.228038 -0.000097 -0.000017 0.000035 df C 7.047436 15.826648 6.059270 0.000729 -0.000145 -0.000045 df C 13.437540 5.829629 7.918187 -0.000342 0.000636 0.000529 df C 4.813397 16.062276 17.966123 0.000259 -0.000439 -0.000540 df C 13.224782 7.734697 19.901424 -0.000041 0.000738 0.000044 df C 4.266276 23.357499 18.246668 0.000652 0.000366 -0.000231 df C 5.140923 25.151832 7.652357 0.000365 -0.000611 0.000241 df C 15.093753 20.989284 2.717187 -0.000099 0.000598 0.000625 df C 14.347262 20.001380 23.583723 -0.000448 -0.000425 -0.000523 df C 11.909055 29.147252 20.075517 0.000531 -0.000511 0.000016 df C 23.387439 32.323135 18.558251 -0.000661 -0.000102 -0.000491 df C 22.328020 30.937451 6.548828 -0.000649 -0.000527 -0.000065 df C 10.401638 30.311900 8.088546 0.000638 -0.000100 0.000554 df C 22.826287 21.511309 2.901788 0.000530 -0.000247 0.000593 df C 31.335599 27.835425 8.275907 -0.000806 -0.000037 0.000261 df C 29.990096 29.147617 18.876185 -0.000041 -0.000754 -0.000181 df C 21.896444 21.938489 23.760580 -0.000164 0.000525 -0.000704 df C 31.163587 19.579202 20.323583 -0.000771 -0.000428 0.000075 df C 28.152091 8.103904 18.380975 0.000256 0.000575 -0.000424 df C 27.755231 10.137852 6.479605 -0.000167 0.000752 -0.000086 df C 33.122492 20.709285 8.430372 -0.000349 -0.000459 0.000531 df C 19.400764 14.511354 2.766450 -0.000447 -0.000322 0.000646 df C 20.504462 3.801689 7.817936 0.000326 0.000640 0.000212 df C 22.072251 4.016641 18.469553 -0.000526 0.000340 -0.000266 df C 19.807537 14.458185 23.644419 0.000562 -0.000205 -0.000589 df H 6.102823 14.354106 4.946014 0.000201 -0.000052 -0.000056 df H 6.611889 17.699943 5.284548 -0.000144 0.000077 0.000124 df H 6.433983 15.741405 8.035385 -0.000222 -0.000035 0.000107 df H 11.819097 5.291726 6.736296 -0.000138 0.000060 -0.000176 df H 14.202651 4.143859 8.852892 0.000040 -0.000075 -0.000075 df H 14.899329 6.727804 6.754625 0.000156 -0.000014 -0.000004 df H 5.942293 17.295018 19.192940 0.000107 0.000129 0.000059 df H 3.928459 14.560424 19.089993 0.000103 -0.000006 0.000083 df H 3.343311 17.165538 17.005569 0.000005 0.000041 0.000213 df H 14.946021 6.883449 20.683928 0.000043 -0.000135 -0.000074 df H 13.054796 7.226279 17.900860 -0.000000 -0.000125 -0.000161 df H 11.562177 7.079653 20.953519 -0.000034 0.000296 0.000064 df H 4.126774 23.491538 20.311830 -0.000109 -0.000012 0.000012 df H 3.794923 21.443084 17.629876 0.000052 -0.000121 -0.000064 df H 2.977570 24.723887 17.367381 -0.000189 -0.000085 0.000046 df H 3.242742 24.952722 8.464834 -0.000081 -0.000091 0.000090 df H 5.028297 25.092702 5.582441 -0.000092 -0.000004 -0.000017 df H 5.991096 26.932280 8.266604 0.000062 -0.000019 0.000009 df H 14.463050 19.160888 3.457692 0.000063 -0.000314 -0.000114 df H 17.037730 20.842862 2.013846 0.000118 0.000014 0.000057 df H 13.842597 21.606371 1.183725 0.000087 -0.000051 0.000033 df H 15.094192 21.791505 22.854231 0.000410 0.000257 -0.000005 df H 15.895532 18.832938 24.316273 0.000190 -0.000018 0.000024 df H 12.973149 20.366796 25.093197 0.000129 0.000029 -0.000070 df H 12.135148 30.887205 21.182426 0.000136 0.000130 0.000093 df H 10.302849 28.047580 20.788539 -0.000093 0.000127 -0.000055 df H 11.597287 29.605531 18.080086 0.000033 -0.000026 -0.000080 df H 22.473069 33.766490 19.734411 -0.000007 0.000053 0.000070 df H 25.085717 33.122429 17.674696 0.000145 -0.000073 0.000135 df H 23.891866 30.678436 19.716001 0.000082 -0.000131 0.000078 df H 22.489243 31.454479 8.548051 0.000131 0.000186 0.000120 df H 21.570272 32.527211 5.452633 -0.000096 -0.000002 -0.000078 df H 24.194185 30.397955 5.824627 0.000124 -0.000014 -0.000030 df H 8.547257 30.493961 9.000971 -0.000042 -0.000017 -0.000126 df H 10.444374 28.625911 6.882975 -0.000030 0.000038 -0.000009 df H 10.784638 32.004944 6.951525 0.000121 0.000157 -0.000054 df H 21.759698 19.919653 2.109944 -0.000176 -0.000040 0.000052 df H 24.013455 22.362574 1.430492 -0.000058 -0.000142 0.000183 df H 21.526814 22.928940 3.671259 -0.000346 0.000176 0.000007 df H 31.402682 28.051341 6.213942 0.000008 -0.000013 -0.000030 df H 32.409131 26.165425 8.847396 -0.000066 -0.000042 0.000075 df H 32.123832 29.526704 9.181531 0.000056 0.000071 0.000032 df H 28.591071 30.540295 18.263046 -0.000211 0.000143 -0.000116 df H 31.842530 29.596060 18.057331 0.000069 0.000022 -0.000070 df H 30.117817 29.131543 20.945977 0.000023 -0.000004 -0.000008 df H 20.090577 21.181062 24.441451 -0.000048 -0.000098 0.000040 df H 22.883906 22.893817 25.313787 -0.000045 -0.000050 -0.000056 df H 23.070796 20.406670 23.008495 0.000046 -0.000272 0.000010 df H 31.002903 21.502587 21.078638 0.000090 0.000021 0.000041 df H 31.761784 19.662381 18.342834 0.000083 0.000021 -0.000060 df H 32.526512 18.483414 21.439883 0.000015 -0.000124 0.000084 df H 27.982832 6.271805 17.421887 -0.000114 -0.000089 0.000109 df H 26.469529 8.463300 19.538327 -0.000217 -0.000007 0.000083 df H 29.848135 8.108400 19.575141 0.000056 0.000162 -0.000025 df H 28.048931 9.679391 8.477877 0.000060 0.000016 0.000061 df H 29.554688 10.044784 5.451499 0.000107 -0.000014 -0.000142 df H 26.395725 8.804700 5.660430 -0.000024 -0.000130 0.000030 df H 34.208275 22.187392 9.399015 -0.000085 0.000021 -0.000105 df H 31.666213 21.565855 7.228836 0.000084 0.000001 -0.000057 df H 34.404023 19.555172 7.276292 0.000145 -0.000065 -0.000164 df H 21.270846 14.885168 3.575802 0.000225 0.000246 0.000028 df H 18.572127 16.266785 2.037716 0.000081 0.000193 -0.000050 df H 19.555994 13.122598 1.233622 0.000017 0.000086 -0.000006 df H 18.510275 3.713169 8.352415 -0.000158 -0.000078 0.000077 df H 21.544829 2.242912 8.706413 0.000032 -0.000092 0.000040 df H 20.695875 3.690938 5.755714 -0.000008 0.000006 -0.000057 df H 24.003550 4.525034 17.937499 0.000144 0.000026 -0.000021 df H 21.542353 2.218389 17.582624 0.000053 0.000033 -0.000033 df H 21.923458 3.854432 20.531764 -0.000073 0.000085 -0.000040 df H 20.030746 16.375151 24.400078 -0.000034 0.000087 -0.000025 df H 20.111465 13.073401 25.157901 0.000024 0.000025 -0.000096 df H 17.913876 14.222982 22.838426 -0.000325 0.000109 0.000020 df binding energy -20.8734829Ha -567.99661eV -13098.570kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9761390Ha Electrostatic = -1.1838953Ha Exchange-correlation = 7.3878190Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4071899Ha ===================== Total DFT-D energy = -18979.0558930Ha Total Energy Binding E Time Iter Ef -18979.055893Ha -20.8734829Ha 7.7m 14 Df binding energy extrapolated to T=0K -20.8734829 Ha -567.99661 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 17 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.344541 9.698355 9.331381 2 S 6.760731 9.606820 11.165514 3 Au 9.031433 11.305730 4.636516 4 S 7.984005 12.402996 2.739745 5 Au 9.529877 12.949380 7.014480 6 Au 11.864136 14.497288 7.616184 7 Au 6.819979 13.695644 6.445118 8 Au 7.691418 8.124242 6.936143 9 Au 5.144984 9.357760 7.410848 10 Au 8.403662 5.392918 6.395407 11 Au 12.299044 11.871606 7.070003 12 Au 13.538231 10.576711 9.152852 13 Au 11.367269 13.408597 4.992394 14 Au 14.807119 10.943883 6.587500 15 Au 7.213878 11.058752 6.958735 16 S 3.589552 7.716527 8.215362 17 S 16.786169 9.882892 5.748921 18 Au 12.793078 8.946829 7.038810 19 Au 10.507906 11.506072 9.389467 20 S 11.191389 12.858592 11.287249 21 Au 11.658982 10.255342 4.672417 22 S 13.180605 10.698972 2.836329 23 Au 12.945034 6.126526 7.555161 24 S 10.698536 14.934767 3.228732 25 S 11.218059 16.640871 8.473335 26 Au 10.462526 7.063944 6.985358 27 S 15.105028 5.572819 8.432987 28 Au 12.304880 7.190523 4.956553 29 S 14.002159 7.053831 3.222008 30 S 14.850026 9.558822 10.923903 31 Au 8.673849 6.579012 9.013764 32 S 7.121682 5.910204 10.753289 33 S 6.513873 4.221751 5.501242 34 S 6.765647 15.941566 5.608569 35 Au 11.000994 8.724941 9.361493 36 S 11.792431 7.415141 11.247588 37 Au 9.442744 8.509936 4.608427 38 S 9.104014 7.020963 2.725387 39 Au 7.656805 12.784836 9.047595 40 Au 6.454237 9.467700 4.849542 41 S 5.540201 8.120181 3.053762 42 S 7.815428 14.409566 10.846151 43 Au 5.372580 6.791385 9.444151 44 Au 5.995455 6.194065 4.322809 45 Au 9.480785 15.524341 9.611971 46 Au 8.759259 15.444998 4.457713 47 Au 14.998531 7.592915 9.641130 48 Au 15.384509 8.438059 4.529904 49 Au 10.325534 5.324366 3.790736 50 S 11.627168 3.578970 4.693460 51 Au 11.006197 3.752771 6.958492 52 Au 11.167345 5.431333 10.162446 53 S 10.470652 3.390312 9.222808 54 Au 14.008255 12.605980 3.928176 55 S 14.821480 14.600866 4.878223 56 Au 14.919743 13.995134 7.150367 57 Au 13.259341 13.309790 10.277302 58 S 15.419960 13.731699 9.439563 59 Au 5.884548 12.167295 3.760490 60 S 3.706056 11.863913 4.599865 61 Au 4.089105 12.257507 6.891331 62 Au 5.379414 11.164818 10.078071 63 S 3.968220 12.819468 9.174855 64 Au 9.994759 10.001246 6.999976 65 C 3.729343 8.375101 3.206428 66 C 7.110840 3.084907 4.190124 67 C 2.547140 8.499791 9.507263 68 C 6.998254 4.093026 10.531380 69 C 2.257616 12.360256 9.655721 70 C 2.720459 13.309776 4.049453 71 C 7.987270 11.107051 1.437873 72 C 7.592244 10.584275 12.479969 73 C 6.302001 15.424061 10.623506 74 C 12.376099 17.104667 9.820603 75 C 11.815479 16.371394 3.465491 76 C 5.504310 16.040367 4.280274 77 C 12.079151 11.383294 1.535560 78 C 16.582085 14.729873 4.379422 79 C 15.870076 15.424255 9.988847 80 C 11.587099 11.609348 12.573557 81 C 16.491060 10.360868 10.754777 82 C 14.897445 4.288401 9.726793 83 C 14.687436 5.364720 3.428859 84 C 17.527668 10.958882 4.461161 85 C 10.266442 7.679078 1.463942 86 C 10.850494 2.011767 4.137074 87 C 11.680132 2.125515 9.773666 88 C 10.481697 7.650942 12.512088 89 H 3.229475 7.595866 2.617318 90 H 3.498861 9.366406 2.796463 91 H 3.404717 8.329993 4.252143 92 H 6.254397 2.800261 3.564694 93 H 7.515719 2.192836 4.684749 94 H 7.884385 3.560200 3.574394 95 H 3.144526 9.152129 10.156467 96 H 2.078851 7.705045 10.101989 97 H 1.769204 9.083611 8.998960 98 H 7.909093 3.642564 10.945463 99 H 6.908300 3.823982 9.472727 100 H 6.118440 3.746391 11.088125 101 H 2.183795 12.431187 10.748557 102 H 2.008187 11.347191 9.329329 103 H 1.575662 13.083318 9.190422 104 H 1.715985 13.204412 4.479397 105 H 2.660860 13.278486 2.954101 106 H 3.170351 14.251949 4.374499 107 H 7.653516 10.139506 1.829732 108 H 9.015978 11.029567 1.065682 109 H 7.325187 11.433599 0.626401 110 H 7.987503 11.531568 12.093938 111 H 8.411553 9.965961 12.867618 112 H 6.865095 10.777644 13.278748 113 H 6.421644 16.344805 11.209257 114 H 5.452033 14.842140 11.000821 115 H 6.137020 15.666572 9.567570 116 H 11.892236 17.868457 10.443000 117 H 13.274790 17.527634 9.353046 118 H 12.643031 16.234329 10.433258 119 H 11.900795 16.644994 4.523434 120 H 11.414496 17.212659 2.885409 121 H 12.803012 16.085905 3.082260 122 H 4.523013 16.136709 4.763109 123 H 5.526925 15.148180 3.642314 124 H 5.706985 16.936287 3.678589 125 H 11.514736 10.541026 1.116534 126 H 12.707373 11.833764 0.756984 127 H 11.391499 12.133473 1.942747 128 H 16.617583 14.844131 3.288277 129 H 17.150174 13.846147 4.681840 130 H 16.999200 15.624859 4.858657 131 H 15.129743 16.161228 9.664388 132 H 16.850341 15.661560 9.555528 133 H 15.937662 15.415749 11.084134 134 H 10.631475 11.208535 12.933859 135 H 12.109642 12.114886 13.395479 136 H 12.208540 10.798745 12.175571 137 H 16.406029 11.378679 11.154335 138 H 16.807612 10.404884 9.706610 139 H 17.212289 9.781001 11.345497 140 H 14.807877 3.318896 9.219266 141 H 14.007072 4.478586 10.339237 142 H 15.794953 4.290780 10.358718 143 H 14.842855 5.122113 4.486299 144 H 15.639667 5.315471 2.884809 145 H 13.968016 4.659246 2.995371 146 H 18.102240 11.741062 4.973745 147 H 16.757038 11.412159 3.825335 148 H 18.205825 10.348151 3.850448 149 H 11.256047 7.876892 1.892233 150 H 9.827946 8.608012 1.078313 151 H 10.348587 6.944180 0.652805 152 H 9.795216 1.964925 4.419908 153 H 11.401032 1.186898 4.607236 154 H 10.951785 1.953160 3.045793 155 H 12.702132 2.394545 9.492115 156 H 11.399722 1.173921 9.304324 157 H 11.601394 2.039678 10.864942 158 H 10.599814 8.665357 12.911965 159 H 10.642529 6.918146 13.312988 160 H 9.479615 7.526478 12.085574 ---------------------------------------------------------------------- Energy is -20.873482944 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -18979.0558930 -0.0000348 0.000806 0.007717 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.648966Ha -20.4665561Ha 1.55E-02 7.7m 1 Ef -18978.641122Ha -20.4587120Ha 1.21E-02 7.7m 2 Ef -18978.649666Ha -20.4672561Ha 2.45E-03 7.8m 3 Ef -18978.648989Ha -20.4665785Ha 1.17E-03 7.8m 4 Ef -18978.648908Ha -20.4664980Ha 8.50E-04 7.8m 5 Ef -18978.648863Ha -20.4664526Ha 5.53E-04 7.8m 6 Ef -18978.648856Ha -20.4664462Ha 9.08E-05 7.8m 7 Ef -18978.648876Ha -20.4664659Ha 3.84E-05 7.9m 8 Ef -18978.648880Ha -20.4664701Ha 1.71E-05 7.9m 9 Ef -18978.648881Ha -20.4664713Ha 1.05E-05 7.9m 10 Ef -18978.648883Ha -20.4664727Ha 4.64E-06 7.9m 11 Ef -18978.648884Ha -20.4664736Ha 1.91E-06 8.0m 12 Ef -18978.648884Ha -20.4664740Ha 9.28E-07 8.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16033Ha -4.363eV Energy of Lowest Unoccupied Molecular Orbital: -0.11668Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.767174 18.326823 17.637288 -0.000251 -0.000176 0.000358 df S 12.775746 18.155776 21.102424 0.000389 -0.000131 0.000146 df Au 17.064495 21.363561 8.757876 0.000036 0.000353 -0.000058 df S 15.087170 23.436140 5.173308 0.000155 -0.000258 -0.000184 df Au 18.008031 24.471600 13.254646 -0.000008 0.000147 0.000028 df Au 22.421804 27.396805 14.394343 0.000072 0.000297 0.000141 df Au 12.886549 25.883980 12.178650 -0.000098 0.000284 -0.000264 df Au 14.533197 15.351060 13.107965 0.000143 -0.000016 0.000029 df Au 9.720647 17.683112 14.005992 -0.000263 0.000047 -0.000053 df Au 15.879382 10.188904 12.085679 -0.000179 -0.000405 -0.000254 df Au 23.242518 22.433446 13.361776 0.000008 -0.000073 -0.000038 df Au 25.584668 19.986294 17.299923 -0.000265 0.000008 0.000236 df Au 21.483168 25.339553 9.433616 0.000026 0.000017 -0.000460 df Au 27.983774 20.682539 12.449671 0.000469 0.000191 -0.000071 df Au 13.630163 20.899117 13.151481 -0.000117 -0.000026 0.000117 df S 6.782220 14.581298 15.525829 -0.000199 0.000305 0.000149 df S 31.720565 18.678690 10.862678 -0.000094 0.000385 -0.000109 df Au 24.176396 16.907390 13.301303 0.000140 0.000071 -0.000055 df Au 19.858384 21.742621 17.747080 -0.000178 0.000141 0.000071 df S 21.150169 24.296856 21.333508 -0.000126 -0.000273 0.000243 df Au 22.031199 19.383792 8.824690 0.000270 -0.000224 -0.000266 df S 24.905717 20.220133 5.355960 -0.000312 -0.000126 -0.000074 df Au 24.464018 11.576268 14.279272 0.000405 -0.000347 0.000180 df S 20.220175 28.223654 6.104134 0.000266 0.000031 0.000231 df S 21.201205 31.446301 16.012698 0.000343 -0.000166 0.000023 df Au 19.770861 13.348977 13.199933 0.000044 -0.000066 -0.000075 df S 28.543907 10.529474 15.936129 -0.000445 -0.000144 -0.000051 df Au 23.252908 13.587812 9.365085 0.000039 0.000153 -0.000019 df S 26.461112 13.327571 6.090517 -0.000125 -0.000205 0.000219 df S 28.066435 18.064053 20.641689 0.000151 0.000268 -0.000277 df Au 16.389575 12.431680 17.034983 -0.000228 0.000197 0.000162 df S 13.457697 11.166154 20.320866 0.000129 -0.000114 -0.000140 df S 12.310363 7.975472 10.395188 0.000414 -0.000123 -0.000056 df S 12.783477 30.126284 10.595952 -0.000249 -0.000228 -0.000010 df Au 20.788148 16.486393 17.694702 0.000305 -0.000182 -0.000021 df S 22.281954 14.012822 21.258466 -0.000123 0.000261 0.000122 df Au 17.843285 16.079555 8.705106 -0.000287 -0.000158 -0.000288 df S 17.206724 13.267092 5.147818 0.000076 0.000560 -0.000258 df Au 14.469488 24.161478 17.099301 0.000120 0.000064 0.000108 df Au 12.195354 17.891218 9.163339 0.000073 -0.000279 -0.000220 df S 10.467560 15.344764 5.772986 -0.000153 0.000169 0.000188 df S 14.767912 27.232471 20.495411 -0.000248 0.000063 -0.000203 df Au 10.151545 12.831693 17.848742 -0.000217 -0.000252 0.000214 df Au 11.328075 11.703071 8.169468 -0.000243 -0.000111 -0.000230 df Au 17.916201 29.339717 18.164862 -0.000110 0.000229 0.000161 df Au 16.552570 29.189289 8.422441 -0.000035 0.000173 -0.000113 df Au 28.346220 14.347611 18.218783 0.000313 -0.000124 0.000289 df Au 29.072981 15.945456 8.559601 0.000235 -0.000169 -0.000136 df Au 19.516169 10.059390 7.162784 0.000182 -0.000129 0.000108 df S 21.973396 6.759897 8.868265 -0.000007 -0.000050 -0.000060 df Au 20.801579 7.090988 13.149681 -0.000046 -0.000045 0.000105 df Au 21.101509 10.264682 19.204318 0.000069 -0.000169 0.000206 df S 19.789160 6.405754 17.428260 0.000139 -0.000194 0.000044 df Au 26.470868 23.822625 7.421812 0.000032 0.000081 -0.000184 df S 28.012042 27.590796 9.218378 0.000275 0.000129 -0.000059 df Au 28.195788 26.446556 13.513259 0.000132 0.000110 -0.000047 df Au 25.058201 25.150531 19.422479 0.000022 0.000050 0.000059 df S 29.141108 25.951130 17.839581 0.000149 0.000023 0.000080 df Au 11.119981 22.992254 7.104839 -0.000080 0.000023 0.000035 df S 7.003319 22.423850 8.691783 -0.000032 0.000028 -0.000125 df Au 7.726205 23.166508 13.022169 -0.000066 0.000112 -0.000002 df Au 10.167257 21.101558 19.045387 -0.000033 -0.000142 -0.000026 df S 7.496579 24.226868 17.338452 -0.000358 -0.000029 0.000083 df Au 18.887565 18.900743 13.228194 -0.000011 0.000079 0.000078 df C 7.044851 15.827642 6.058634 0.000626 -0.000167 -0.000081 df C 13.438406 5.826629 7.917595 -0.000343 0.000581 0.000463 df C 4.811153 16.062586 17.965709 0.000192 -0.000413 -0.000477 df C 13.225110 7.731016 19.902175 -0.000110 0.000596 0.000069 df C 4.263840 23.357520 18.248437 0.000500 0.000301 -0.000167 df C 5.139471 25.156664 7.650483 0.000229 -0.000439 0.000180 df C 15.092161 20.987946 2.711924 -0.000072 0.000527 0.000527 df C 14.345015 20.002918 23.588706 -0.000441 -0.000359 -0.000388 df C 11.906071 29.147887 20.076165 0.000471 -0.000458 0.000009 df C 23.389277 32.324990 18.558667 -0.000619 -0.000043 -0.000408 df C 22.330682 30.939529 6.549466 -0.000639 -0.000458 -0.000087 df C 10.397682 30.311572 8.087131 0.000558 -0.000081 0.000479 df C 22.826217 21.513524 2.895270 0.000467 -0.000215 0.000471 df C 31.339332 27.835554 8.274166 -0.000684 -0.000017 0.000207 df C 29.991169 29.150853 18.878855 0.000001 -0.000603 -0.000095 df C 21.898448 21.937650 23.766124 -0.000150 0.000453 -0.000607 df C 31.166753 19.581795 20.322959 -0.000718 -0.000417 0.000076 df C 28.152575 8.101109 18.380912 0.000281 0.000527 -0.000368 df C 27.755062 10.133951 6.480063 -0.000132 0.000628 -0.000065 df C 33.123624 20.711903 8.429969 -0.000289 -0.000414 0.000476 df C 19.401537 14.509436 2.761662 -0.000403 -0.000314 0.000576 df C 20.503510 3.797993 7.815599 0.000261 0.000481 0.000119 df C 22.074294 4.014363 18.471113 -0.000443 0.000240 -0.000200 df C 19.805810 14.457486 23.650049 0.000480 -0.000176 -0.000457 df H 6.100010 14.354092 4.946633 0.000157 -0.000102 -0.000091 df H 6.611415 17.700583 5.281941 -0.000123 0.000083 0.000175 df H 6.430604 15.746183 8.034606 -0.000218 0.000027 0.000085 df H 11.819439 5.286532 6.737175 -0.000198 0.000054 -0.000211 df H 14.205971 4.142981 8.854117 0.000067 -0.000053 -0.000014 df H 14.898881 6.725481 6.752849 0.000174 -0.000001 0.000001 df H 5.940147 17.295002 19.192710 0.000130 0.000135 0.000034 df H 3.924678 14.561085 19.088832 0.000111 -0.000034 0.000077 df H 3.343044 17.166540 17.002970 0.000036 0.000039 0.000172 df H 14.947441 6.882030 20.684850 0.000084 -0.000095 -0.000101 df H 13.057465 7.222987 17.901269 0.000051 -0.000113 -0.000188 df H 11.562484 7.074178 20.953735 -0.000131 0.000208 0.000123 df H 4.125348 23.491822 20.313802 -0.000098 0.000012 0.000079 df H 3.791599 21.443279 17.630974 0.000006 -0.000205 -0.000094 df H 2.976773 24.725474 17.369151 -0.000122 -0.000032 0.000011 df H 3.240882 24.955744 8.462189 -0.000171 -0.000113 0.000142 df H 5.028996 25.096360 5.580340 -0.000057 -0.000054 -0.000088 df H 5.988696 26.937539 8.265573 0.000100 0.000070 0.000048 df H 14.460406 19.159447 3.451538 0.000072 -0.000342 -0.000103 df H 17.036118 20.840500 2.008297 0.000191 -0.000023 0.000073 df H 13.840163 21.608505 1.180550 0.000029 0.000058 0.000088 df H 15.090855 21.793965 22.859984 0.000457 0.000274 -0.000047 df H 15.894644 18.834765 24.318929 0.000226 -0.000050 -0.000049 df H 12.969651 20.365437 25.098171 0.000014 0.000045 0.000009 df H 12.131299 30.887475 21.183887 0.000139 0.000138 0.000125 df H 10.301390 28.046284 20.789524 -0.000079 0.000127 -0.000077 df H 11.592319 29.606040 18.081002 -0.000016 -0.000050 -0.000082 df H 22.473826 33.767455 19.735456 -0.000064 0.000102 0.000130 df H 25.086173 33.125230 17.673198 0.000148 -0.000095 0.000050 df H 23.895327 30.679957 19.715303 0.000076 -0.000180 0.000056 df H 22.493330 31.456798 8.548500 0.000174 0.000162 0.000110 df H 21.572574 32.528988 5.452772 -0.000113 0.000060 -0.000116 df H 24.196590 30.399153 5.825311 0.000122 -0.000028 0.000012 df H 8.544371 30.493225 9.002114 -0.000081 -0.000040 -0.000065 df H 10.439754 28.624552 6.882796 -0.000037 -0.000018 -0.000010 df H 10.779946 32.004468 6.949345 0.000169 0.000221 -0.000076 df H 21.760397 19.921437 2.102785 -0.000240 -0.000098 0.000070 df H 24.016507 22.364768 1.426245 0.000051 -0.000110 0.000175 df H 21.525584 22.930961 3.663542 -0.000400 0.000183 0.000026 df H 31.405156 28.052203 6.212139 0.000010 -0.000014 -0.000073 df H 32.414178 26.166041 8.844815 -0.000031 -0.000050 0.000075 df H 32.126427 29.527074 9.180376 0.000040 0.000082 0.000059 df H 28.592309 30.543830 18.264930 -0.000280 0.000230 -0.000155 df H 31.843959 29.597797 18.059522 0.000128 -0.000012 -0.000133 df H 30.118585 29.134404 20.949006 0.000033 0.000003 0.000128 df H 20.092339 21.180026 24.446590 -0.000107 -0.000149 0.000001 df H 22.885032 22.897046 25.317546 0.000001 0.000090 -0.000078 df H 23.073398 20.405107 23.016029 0.000038 -0.000345 0.000002 df H 31.003455 21.504935 21.078018 0.000060 0.000020 0.000023 df H 31.765768 19.666286 18.342476 0.000089 0.000064 -0.000070 df H 32.529684 18.486914 21.440288 0.000020 -0.000152 0.000121 df H 27.983039 6.269675 17.420507 -0.000148 -0.000095 0.000087 df H 26.469611 8.459487 19.538091 -0.000255 -0.000032 0.000076 df H 29.848840 8.105404 19.575041 0.000110 0.000163 0.000020 df H 28.046610 9.672509 8.478235 0.000053 -0.000056 0.000139 df H 29.555402 10.043031 5.453053 0.000141 0.000040 -0.000194 df H 26.395804 8.802276 5.657560 -0.000072 -0.000186 -0.000000 df H 34.209982 22.188498 9.400314 -0.000122 0.000032 -0.000056 df H 31.667930 21.570342 7.229136 0.000089 0.000006 -0.000033 df H 34.403939 19.556601 7.275579 0.000144 -0.000122 -0.000181 df H 21.272614 14.884024 3.568427 0.000223 0.000299 0.000014 df H 18.571943 16.264756 2.033985 0.000078 0.000190 0.000016 df H 19.553648 13.119184 1.229760 -0.000022 0.000013 -0.000007 df H 18.508901 3.711324 8.349914 -0.000272 -0.000063 0.000100 df H 21.543524 2.239421 8.705493 0.000115 -0.000135 0.000122 df H 20.695514 3.687213 5.753029 -0.000013 -0.000008 -0.000214 df H 24.006112 4.520637 17.938392 0.000206 -0.000003 -0.000038 df H 21.542324 2.216670 17.584146 0.000035 0.000029 -0.000071 df H 21.925340 3.852818 20.533547 -0.000064 0.000064 0.000035 df H 20.027877 16.374865 24.405266 -0.000087 0.000153 -0.000048 df H 20.113452 13.071711 25.161997 0.000113 -0.000059 -0.000112 df H 17.911669 14.221648 22.845255 -0.000345 0.000166 0.000013 df binding energy -20.8735202Ha -567.99763eV -13098.593kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9232985Ha Electrostatic = -1.2332809Ha Exchange-correlation = 7.3841831Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4070463Ha ===================== Total DFT-D energy = -18979.0559303Ha Total Energy Binding E Time Iter Ef -18979.055930Ha -20.8735202Ha 8.1m 14 Df binding energy extrapolated to T=0K -20.8735202 Ha -567.99763 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 18 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343629 9.698137 9.333251 2 S 6.760634 9.607623 11.166922 3 Au 9.030142 11.305110 4.634468 4 S 7.983786 12.401871 2.737597 5 Au 9.529440 12.949813 7.014057 6 Au 11.865108 14.497765 7.617158 7 Au 6.819268 13.697212 6.444664 8 Au 7.690637 8.123431 6.936437 9 Au 5.143945 9.357500 7.411652 10 Au 8.403007 5.391736 6.395466 11 Au 12.299411 11.871268 7.070747 12 Au 13.538823 10.576291 9.154725 13 Au 11.368403 13.409114 4.992055 14 Au 14.808376 10.944728 6.588082 15 Au 7.212772 11.059337 6.959464 16 S 3.588996 7.716091 8.215915 17 S 16.785800 9.884337 5.748282 18 Au 12.793598 8.947005 7.038747 19 Au 10.508604 11.505700 9.391350 20 S 11.192187 12.857343 11.289206 21 Au 11.658409 10.257461 4.669825 22 S 13.179538 10.700034 2.834252 23 Au 12.945801 6.125897 7.556265 24 S 10.700056 14.935315 3.230169 25 S 11.219194 16.640666 8.473555 26 Au 10.462289 7.063974 6.985104 27 S 15.104785 5.571958 8.433037 28 Au 12.304909 7.190361 4.955789 29 S 14.002617 7.052647 3.222963 30 S 14.852118 9.559085 10.923111 31 Au 8.672990 6.578562 9.014525 32 S 7.121507 5.908874 10.753339 33 S 6.514363 4.220438 5.500897 34 S 6.764725 15.942143 5.607136 35 Au 11.000614 8.724223 9.363633 36 S 11.791102 7.415266 11.249496 37 Au 9.442260 8.508934 4.606544 38 S 9.105406 7.020643 2.724108 39 Au 7.656923 12.785703 9.048561 40 Au 6.453503 9.467625 4.849030 41 S 5.539194 8.120099 3.054933 42 S 7.814843 14.410803 10.845704 43 Au 5.371966 6.790239 9.445147 44 Au 5.994559 6.192999 4.323096 45 Au 9.480845 15.525910 9.612431 46 Au 8.759243 15.446307 4.456964 47 Au 15.000174 7.592429 9.640965 48 Au 15.384759 8.437972 4.529546 49 Au 10.327512 5.323200 3.790382 50 S 11.627821 3.577183 4.692884 51 Au 11.007722 3.752389 6.958512 52 Au 11.166438 5.431836 10.162487 53 S 10.471972 3.389779 9.222638 54 Au 14.007780 12.606390 3.927454 55 S 14.823334 14.600420 4.878155 56 Au 14.920569 13.994915 7.150909 57 Au 13.260229 13.309088 10.277933 58 S 15.420810 13.732746 9.440300 59 Au 5.884441 12.166977 3.759719 60 S 3.705997 11.866190 4.599493 61 Au 4.088532 12.259188 6.891035 62 Au 5.380281 11.166464 10.078385 63 S 3.967019 12.820306 9.175113 64 Au 9.994869 10.001842 7.000059 65 C 3.727975 8.375628 3.206091 66 C 7.111298 3.083319 4.189811 67 C 2.545952 8.499954 9.507044 68 C 6.998427 4.091078 10.531778 69 C 2.256327 12.360267 9.656657 70 C 2.719691 13.312333 4.048461 71 C 7.986428 11.106342 1.435088 72 C 7.591055 10.585088 12.482605 73 C 6.300422 15.424397 10.623849 74 C 12.377072 17.105648 9.820824 75 C 11.816888 16.372494 3.465828 76 C 5.502216 16.040193 4.279525 77 C 12.079114 11.384467 1.532111 78 C 16.584060 14.729941 4.378500 79 C 15.870643 15.425967 9.990260 80 C 11.588159 11.608905 12.576491 81 C 16.492735 10.362240 10.754447 82 C 14.897701 4.286922 9.726760 83 C 14.687346 5.362656 3.429102 84 C 17.528267 10.960267 4.460947 85 C 10.266851 7.678063 1.461409 86 C 10.849990 2.009812 4.135837 87 C 11.681213 2.124309 9.774492 88 C 10.480783 7.650572 12.515067 89 H 3.227986 7.595858 2.617645 90 H 3.498610 9.366745 2.795083 91 H 3.402929 8.332521 4.251730 92 H 6.254578 2.797512 3.565160 93 H 7.517476 2.192371 4.685397 94 H 7.884148 3.558971 3.573454 95 H 3.143390 9.152121 10.156345 96 H 2.076850 7.705394 10.101375 97 H 1.769063 9.084142 8.997584 98 H 7.909845 3.641814 10.945951 99 H 6.909713 3.822240 9.472944 100 H 6.118603 3.743494 11.088239 101 H 2.183040 12.431337 10.749601 102 H 2.006428 11.347295 9.329910 103 H 1.575240 13.084157 9.191359 104 H 1.715001 13.206011 4.477998 105 H 2.661230 13.280422 2.952989 106 H 3.169081 14.254732 4.373953 107 H 7.652117 10.138743 1.826475 108 H 9.015125 11.028318 1.062745 109 H 7.323899 11.434728 0.624720 110 H 7.985736 11.532870 12.096983 111 H 8.411083 9.966928 12.869023 112 H 6.863244 10.776925 13.281380 113 H 6.419607 16.344948 11.210030 114 H 5.451261 14.841454 11.001342 115 H 6.134391 15.666842 9.568054 116 H 11.892637 17.868967 10.443553 117 H 13.275031 17.529117 9.352253 118 H 12.644862 16.235134 10.432889 119 H 11.902958 16.646221 4.523671 120 H 11.415714 17.213599 2.885482 121 H 12.804284 16.086539 3.082622 122 H 4.521487 16.136320 4.763714 123 H 5.524480 15.147460 3.642219 124 H 5.704502 16.936035 3.677435 125 H 11.515106 10.541970 1.112746 126 H 12.708988 11.834926 0.754736 127 H 11.390849 12.134542 1.938663 128 H 16.618893 14.844586 3.287322 129 H 17.152845 13.846472 4.680475 130 H 17.000573 15.625055 4.858046 131 H 15.130398 16.163099 9.665384 132 H 16.851098 15.662479 9.556688 133 H 15.938069 15.417262 11.085737 134 H 10.632408 11.207987 12.936579 135 H 12.110237 12.116595 13.397468 136 H 12.209917 10.797917 12.179558 137 H 16.406322 11.379921 11.154007 138 H 16.809721 10.406951 9.706420 139 H 17.213968 9.782854 11.345712 140 H 14.807987 3.317769 9.218535 141 H 14.007115 4.476568 10.339113 142 H 15.795326 4.289195 10.358665 143 H 14.841627 5.118471 4.486489 144 H 15.640045 5.314543 2.885631 145 H 13.968058 4.657964 2.993852 146 H 18.103143 11.741648 4.974432 147 H 16.757947 11.414534 3.825494 148 H 18.205780 10.348907 3.850071 149 H 11.256982 7.876286 1.888330 150 H 9.827849 8.606938 1.076339 151 H 10.347345 6.942373 0.650761 152 H 9.794489 1.963948 4.418584 153 H 11.400342 1.185051 4.606748 154 H 10.951594 1.951189 3.044372 155 H 12.703487 2.392218 9.492588 156 H 11.399707 1.173011 9.305129 157 H 11.602390 2.038824 10.865885 158 H 10.598296 8.665206 12.914711 159 H 10.643581 6.917252 13.315155 160 H 9.478447 7.525772 12.089189 ---------------------------------------------------------------------- Energy is -20.873520229 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -18979.0559303 -0.0000373 0.000718 0.006786 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649074Ha -20.4666643Ha 1.55E-02 8.1m 1 Ef -18978.641266Ha -20.4588556Ha 1.21E-02 8.2m 2 Ef -18978.649777Ha -20.4673666Ha 2.44E-03 8.2m 3 Ef -18978.649117Ha -20.4667073Ha 1.17E-03 8.2m 4 Ef -18978.649038Ha -20.4666278Ha 8.44E-04 8.2m 5 Ef -18978.648994Ha -20.4665844Ha 5.53E-04 8.2m 6 Ef -18978.648989Ha -20.4665791Ha 9.09E-05 8.3m 7 Ef -18978.649009Ha -20.4665986Ha 3.84E-05 8.3m 8 Ef -18978.649013Ha -20.4666028Ha 1.71E-05 8.3m 9 Ef -18978.649014Ha -20.4666039Ha 1.05E-05 8.3m 10 Ef -18978.649015Ha -20.4666054Ha 4.55E-06 8.3m 11 Ef -18978.649016Ha -20.4666062Ha 1.91E-06 8.4m 12 Ef -18978.649017Ha -20.4666067Ha 9.29E-07 8.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16027Ha -4.361eV Energy of Lowest Unoccupied Molecular Orbital: -0.11667Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766150 18.326705 17.639847 -0.000347 -0.000214 0.000496 df S 12.774844 18.157257 21.104510 0.000331 -0.000256 0.000001 df Au 17.062401 21.362059 8.754665 0.000008 0.000352 -0.000229 df S 15.086659 23.434779 5.170107 0.000141 -0.000120 -0.000087 df Au 18.007340 24.472132 13.253909 -0.000055 0.000233 0.000025 df Au 22.423345 27.397033 14.395710 0.000108 0.000408 0.000192 df Au 12.885434 25.886106 12.178313 -0.000163 0.000386 -0.000324 df Au 14.531789 15.349806 13.108372 0.000066 -0.000144 0.000057 df Au 9.719252 17.682807 14.007327 -0.000349 0.000014 0.000008 df Au 15.878732 10.187406 12.086173 -0.000236 -0.000464 -0.000263 df Au 23.243192 22.433064 13.363036 0.000054 -0.000062 -0.000033 df Au 25.585635 19.985724 17.302399 -0.000202 0.000009 0.000432 df Au 21.485036 25.340265 9.433860 0.000067 0.000074 -0.000613 df Au 27.985336 20.683723 12.450899 0.000598 0.000191 -0.000110 df Au 13.628461 20.900161 13.152516 -0.000178 0.000006 0.000152 df S 6.781699 14.580177 15.526472 -0.000137 0.000234 0.000008 df S 31.720048 18.680445 10.861868 -0.000201 0.000352 0.000040 df Au 24.177071 16.907609 13.301252 0.000252 0.000036 -0.000034 df Au 19.859677 21.741769 17.750062 -0.000100 0.000166 0.000190 df S 21.151638 24.295316 21.336304 -0.000201 -0.000143 0.000160 df Au 22.029783 19.387459 8.820830 0.000317 -0.000100 -0.000442 df S 24.904538 20.221991 5.352691 -0.000187 -0.000175 0.000057 df Au 24.464766 11.575541 14.280599 0.000567 -0.000450 0.000295 df S 20.222147 28.224565 6.106060 0.000204 -0.000180 0.000268 df S 21.202500 31.446125 16.012965 0.000255 -0.000266 -0.000125 df Au 19.770458 13.349013 13.199628 0.000008 -0.000086 -0.000123 df S 28.544112 10.528353 15.936270 -0.000471 0.000006 -0.000197 df Au 23.252679 13.587596 9.364138 0.000062 0.000116 -0.000189 df S 26.461983 13.325983 6.091827 -0.000183 0.000030 0.000240 df S 28.069620 18.063995 20.640827 -0.000046 0.000245 -0.000302 df Au 16.388474 12.430853 17.035769 -0.000266 0.000172 0.000257 df S 13.457046 11.164195 20.321284 0.000182 0.000130 -0.000183 df S 12.310564 7.973591 10.394748 0.000364 -0.000008 0.000071 df S 12.782423 30.127509 10.593716 -0.000121 -0.000238 0.000125 df Au 20.787095 16.485518 17.698129 0.000333 -0.000247 0.000168 df S 22.280091 14.012614 21.261388 0.000000 0.000219 -0.000004 df Au 17.842890 16.078297 8.702491 -0.000359 -0.000261 -0.000440 df S 17.208812 13.265655 5.146067 -0.000061 0.000587 -0.000183 df Au 14.469618 24.162726 17.100534 0.000091 0.000082 0.000255 df Au 12.194174 17.891339 9.163047 0.000031 -0.000316 -0.000391 df S 10.466160 15.344222 5.774497 0.000050 0.000221 0.000214 df S 14.767383 27.234481 20.495019 -0.000110 -0.000080 -0.000215 df Au 10.150782 12.830069 17.850140 -0.000167 -0.000270 0.000249 df Au 11.326877 11.701403 8.170205 -0.000225 -0.000159 -0.000192 df Au 17.916454 29.342064 18.165429 -0.000064 0.000260 0.000151 df Au 16.552561 29.191251 8.421324 -0.000033 0.000193 -0.000096 df Au 28.348594 14.346909 18.218180 0.000310 -0.000151 0.000244 df Au 29.073150 15.945499 8.559138 0.000187 -0.000188 -0.000177 df Au 19.519191 10.057660 7.162025 0.000274 -0.000207 0.000187 df S 21.974499 6.757192 8.867363 0.000089 0.000163 0.000010 df Au 20.804137 7.090362 13.149565 -0.000025 0.000006 0.000159 df Au 21.099959 10.265718 19.204228 0.000025 -0.000100 0.000143 df S 19.791100 6.405209 17.427945 -0.000039 -0.000065 -0.000058 df Au 26.470043 23.823180 7.420755 -0.000046 0.000049 -0.000142 df S 28.014601 27.589902 9.218341 0.000067 0.000158 -0.000038 df Au 28.197050 26.446096 13.514256 0.000097 0.000050 0.000037 df Au 25.059637 25.149307 19.423500 0.000065 0.000020 -0.000001 df S 29.142211 25.952732 17.840688 0.000122 -0.000192 -0.000041 df Au 11.119896 22.991734 7.103470 -0.000097 -0.000040 0.000074 df S 7.003310 22.427441 8.691420 0.000150 -0.000138 -0.000051 df Au 7.725303 23.169162 13.021688 -0.000060 0.000105 -0.000075 df Au 10.168736 21.104384 19.045969 0.000088 -0.000119 -0.000017 df S 7.495252 24.228177 17.338770 -0.000197 0.000118 0.000026 df Au 18.887692 18.901578 13.228203 0.000052 0.000146 0.000094 df C 7.041959 15.828690 6.058160 0.000286 -0.000117 -0.000050 df C 13.439493 5.823440 7.916601 -0.000221 0.000309 0.000194 df C 4.808929 16.063210 17.965799 0.000084 -0.000216 -0.000203 df C 13.225507 7.727211 19.902750 -0.000129 0.000238 0.000033 df C 4.261259 23.357336 18.250121 0.000145 0.000100 -0.000051 df C 5.138021 25.161262 7.648688 0.000005 -0.000130 0.000070 df C 15.090781 20.986308 2.706816 0.000006 0.000212 0.000266 df C 14.343421 20.004547 23.593425 -0.000198 -0.000125 -0.000150 df C 11.902930 29.148866 20.076704 0.000235 -0.000201 -0.000008 df C 23.391446 32.326691 18.559445 -0.000342 0.000013 -0.000148 df C 22.333640 30.941832 6.550130 -0.000374 -0.000203 -0.000057 df C 10.393707 30.311344 8.085437 0.000291 -0.000007 0.000218 df C 22.825787 21.515680 2.889127 0.000151 -0.000103 0.000242 df C 31.343259 27.835689 8.272462 -0.000309 0.000016 0.000087 df C 29.992142 29.154163 18.881264 0.000018 -0.000213 -0.000004 df C 21.900346 21.936515 23.771524 -0.000082 0.000160 -0.000318 df C 31.170260 19.584497 20.322334 -0.000376 -0.000258 0.000040 df C 28.152796 8.098131 18.381249 0.000164 0.000290 -0.000154 df C 27.755079 10.129956 6.480513 -0.000034 0.000254 -0.000023 df C 33.124885 20.714622 8.429150 -0.000108 -0.000249 0.000215 df C 19.402609 14.508046 2.756919 -0.000162 -0.000129 0.000309 df C 20.502478 3.794370 7.813472 0.000084 0.000142 -0.000007 df C 22.076473 4.012084 18.472652 -0.000165 0.000065 -0.000076 df C 19.803884 14.456995 23.655392 0.000181 -0.000060 -0.000206 df H 6.097429 14.354203 4.947269 0.000166 -0.000108 -0.000097 df H 6.611058 17.701109 5.279465 -0.000078 0.000025 0.000227 df H 6.427786 15.750327 8.033945 -0.000177 0.000069 -0.000006 df H 11.819934 5.281900 6.738118 -0.000170 0.000094 -0.000155 df H 14.208844 4.142212 8.855141 0.000037 0.000058 -0.000007 df H 14.898385 6.723417 6.751246 0.000114 -0.000017 0.000058 df H 5.938152 17.294940 19.192555 0.000090 0.000063 -0.000060 df H 3.921220 14.561705 19.087790 0.000126 -0.000053 0.000050 df H 3.342748 17.167418 17.000580 0.000070 0.000018 0.000132 df H 14.948622 6.880797 20.685774 0.000039 -0.000013 -0.000147 df H 13.059738 7.220143 17.901726 0.000089 -0.000072 -0.000120 df H 11.562934 7.069238 20.953791 -0.000161 0.000169 0.000143 df H 4.124143 23.492025 20.315427 -0.000076 0.000031 0.000059 df H 3.788643 21.443603 17.632047 -0.000004 -0.000157 -0.000079 df H 2.976100 24.726855 17.370732 -0.000041 -0.000006 -0.000005 df H 3.239426 24.958535 8.459700 -0.000157 -0.000128 0.000150 df H 5.029616 25.099676 5.578607 -0.000024 -0.000097 -0.000068 df H 5.986476 26.942121 8.264595 0.000094 0.000065 0.000056 df H 14.458020 19.158413 3.446247 0.000105 -0.000256 -0.000122 df H 17.034496 20.838439 2.003333 0.000147 -0.000037 0.000121 df H 13.838050 21.610228 1.177632 0.000011 0.000149 0.000174 df H 15.087531 21.795921 22.865084 0.000413 0.000130 -0.000025 df H 15.893682 18.836470 24.321398 0.000158 -0.000013 -0.000138 df H 12.966691 20.364182 25.102447 -0.000057 0.000036 0.000023 df H 12.127813 30.887619 21.185087 0.000144 0.000033 0.000090 df H 10.300144 28.045026 20.790473 -0.000033 0.000124 -0.000096 df H 11.587973 29.606562 18.081807 -0.000042 -0.000083 -0.000033 df H 22.474607 33.768212 19.736254 -0.000102 0.000097 0.000128 df H 25.086479 33.127778 17.671922 0.000056 -0.000145 0.000016 df H 23.898358 30.681439 19.714702 0.000028 -0.000122 -0.000030 df H 22.496754 31.458715 8.548877 0.000184 0.000112 0.000012 df H 21.574703 32.530445 5.453018 -0.000120 0.000031 -0.000113 df H 24.198658 30.400258 5.825874 -0.000002 -0.000012 0.000081 df H 8.541891 30.492615 9.003104 -0.000030 -0.000063 -0.000043 df H 10.435683 28.623382 6.882612 -0.000034 -0.000019 0.000024 df H 10.775623 32.003864 6.947468 0.000196 0.000176 -0.000014 df H 21.761238 19.923143 2.096406 -0.000227 -0.000064 0.000120 df H 24.019016 22.366763 1.422364 0.000132 -0.000104 0.000199 df H 21.524818 22.932619 3.656756 -0.000338 0.000089 -0.000007 df H 31.407345 28.052979 6.210628 -0.000005 -0.000021 -0.000030 df H 32.418699 26.166579 8.842481 -0.000043 -0.000000 0.000057 df H 32.128715 29.527346 9.179297 -0.000011 0.000035 0.000050 df H 28.593662 30.546749 18.266762 -0.000205 0.000166 -0.000130 df H 31.845063 29.599397 18.061641 0.000096 -0.000064 -0.000144 df H 30.119232 29.136946 20.951436 0.000039 0.000005 0.000151 df H 20.094029 21.179242 24.451164 -0.000069 -0.000147 -0.000064 df H 22.885976 22.899662 25.320955 -0.000004 0.000171 -0.000167 df H 23.075684 20.404009 23.022634 -0.000032 -0.000313 0.000029 df H 31.003929 21.507025 21.077467 0.000022 -0.000060 -0.000014 df H 31.769219 19.669655 18.342137 0.000060 0.000088 0.000001 df H 32.532468 18.490121 21.440540 -0.000062 -0.000140 0.000105 df H 27.983343 6.267855 17.419233 -0.000155 -0.000011 0.000100 df H 26.469859 8.456165 19.537846 -0.000170 -0.000061 -0.000005 df H 29.849348 8.102601 19.574929 0.000125 0.000180 0.000015 df H 28.044525 9.666538 8.478431 0.000036 -0.000087 0.000109 df H 29.555916 10.041405 5.454594 0.000081 0.000108 -0.000189 df H 26.395948 8.800310 5.655071 -0.000040 -0.000146 0.000017 df H 34.211614 22.189481 9.401448 -0.000172 0.000004 -0.000024 df H 31.669337 21.574332 7.229369 0.000113 -0.000012 0.000012 df H 34.403783 19.557981 7.275076 0.000071 -0.000125 -0.000116 df H 21.274041 14.882767 3.561967 0.000123 0.000308 -0.000029 df H 18.571747 16.262838 2.030623 0.000110 0.000095 0.000101 df H 19.551625 13.116251 1.226380 -0.000073 -0.000007 0.000061 df H 18.507953 3.709711 8.347604 -0.000224 -0.000039 0.000080 df H 21.542207 2.236461 8.704497 0.000127 -0.000078 0.000135 df H 20.695194 3.683924 5.750965 -0.000023 -0.000009 -0.000232 df H 24.008248 4.516824 17.939196 0.000155 -0.000046 -0.000029 df H 21.542286 2.215104 17.585560 0.000012 0.000036 -0.000098 df H 21.927056 3.851340 20.535077 -0.000062 0.000050 0.000040 df H 20.025424 16.374439 24.409902 -0.000131 0.000109 -0.000098 df H 20.115016 13.070370 25.165701 0.000188 -0.000092 -0.000169 df H 17.909976 14.220318 22.851224 -0.000238 0.000215 0.000047 df binding energy -20.8735476Ha -567.99837eV -13098.610kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8802464Ha Electrostatic = -1.2733147Ha Exchange-correlation = 7.3810322Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4069409Ha ===================== Total DFT-D energy = -18979.0559576Ha Total Energy Binding E Time Iter Ef -18979.055958Ha -20.8735476Ha 8.5m 14 Df binding energy extrapolated to T=0K -20.8735476 Ha -567.99837 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 19 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343087 9.698075 9.334605 2 S 6.760156 9.608406 11.168026 3 Au 9.029034 11.304315 4.632769 4 S 7.983516 12.401151 2.735903 5 Au 9.529074 12.950095 7.013667 6 Au 11.865923 14.497886 7.617881 7 Au 6.818678 13.698338 6.444486 8 Au 7.689891 8.122767 6.936652 9 Au 5.143207 9.357338 7.412358 10 Au 8.402663 5.390943 6.395727 11 Au 12.299767 11.871066 7.071414 12 Au 13.539335 10.575990 9.156035 13 Au 11.369391 13.409491 4.992184 14 Au 14.809202 10.945355 6.588732 15 Au 7.211871 11.059889 6.960011 16 S 3.588720 7.715498 8.216255 17 S 16.785526 9.885266 5.747853 18 Au 12.793955 8.947121 7.038719 19 Au 10.509289 11.505249 9.392928 20 S 11.192965 12.856528 11.290686 21 Au 11.657659 10.259402 4.667782 22 S 13.178914 10.701017 2.832522 23 Au 12.946196 6.125512 7.556968 24 S 10.701099 14.935796 3.231188 25 S 11.219880 16.640573 8.473696 26 Au 10.462076 7.063994 6.984942 27 S 15.104893 5.571364 8.433111 28 Au 12.304788 7.190246 4.955288 29 S 14.003078 7.051807 3.223656 30 S 14.853803 9.559055 10.922655 31 Au 8.672407 6.578124 9.014941 32 S 7.121162 5.907838 10.753560 33 S 6.514470 4.219442 5.500664 34 S 6.764167 15.942791 5.605953 35 Au 11.000057 8.723760 9.365447 36 S 11.790116 7.415156 11.251042 37 Au 9.442051 8.508269 4.605160 38 S 9.106511 7.019882 2.723181 39 Au 7.656992 12.786364 9.049213 40 Au 6.452879 9.467689 4.848876 41 S 5.538453 8.119813 3.055732 42 S 7.814563 14.411867 10.845497 43 Au 5.371563 6.789380 9.445887 44 Au 5.993925 6.192116 4.323487 45 Au 9.480979 15.527151 9.612731 46 Au 8.759238 15.447345 4.456373 47 Au 15.001430 7.592057 9.640646 48 Au 15.384848 8.437994 4.529301 49 Au 10.329111 5.322284 3.789980 50 S 11.628404 3.575752 4.692406 51 Au 11.009075 3.752058 6.958450 52 Au 11.165617 5.432384 10.162440 53 S 10.472999 3.389490 9.222471 54 Au 14.007343 12.606684 3.926894 55 S 14.824688 14.599947 4.878136 56 Au 14.921236 13.994672 7.151437 57 Au 13.260989 13.308440 10.278474 58 S 15.421394 13.733594 9.440885 59 Au 5.884396 12.166702 3.758994 60 S 3.705992 11.868091 4.599302 61 Au 4.088055 12.260592 6.890780 62 Au 5.381063 11.167959 10.078693 63 S 3.966317 12.820999 9.175282 64 Au 9.994936 10.002285 7.000063 65 C 3.726444 8.376182 3.205840 66 C 7.111873 3.081632 4.189285 67 C 2.544776 8.500285 9.507091 68 C 6.998637 4.089064 10.532082 69 C 2.254961 12.360170 9.657548 70 C 2.718924 13.314767 4.047512 71 C 7.985697 11.105476 1.432385 72 C 7.590211 10.585951 12.485103 73 C 6.298759 15.424916 10.624134 74 C 12.378220 17.106548 9.821235 75 C 11.818454 16.373712 3.466180 76 C 5.500113 16.040073 4.278629 77 C 12.078886 11.385607 1.528860 78 C 16.586138 14.730012 4.377598 79 C 15.871158 15.427719 9.991535 80 C 11.589164 11.608304 12.579349 81 C 16.494591 10.363669 10.754116 82 C 14.897818 4.285346 9.726938 83 C 14.687355 5.360542 3.429340 84 C 17.528934 10.961706 4.460514 85 C 10.267418 7.677327 1.458899 86 C 10.849444 2.007894 4.134712 87 C 11.682366 2.123104 9.775306 88 C 10.479764 7.650312 12.517894 89 H 3.226621 7.595917 2.617982 90 H 3.498421 9.367024 2.793773 91 H 3.401438 8.334714 4.251381 92 H 6.254840 2.795061 3.565659 93 H 7.518997 2.191964 4.685939 94 H 7.883886 3.557879 3.572606 95 H 3.142335 9.152088 10.156263 96 H 2.075020 7.705722 10.100823 97 H 1.768906 9.084606 8.996320 98 H 7.910470 3.641161 10.946440 99 H 6.910916 3.820735 9.473185 100 H 6.118841 3.740880 11.088269 101 H 2.182402 12.431444 10.750461 102 H 2.004864 11.347466 9.330478 103 H 1.574884 13.084888 9.192195 104 H 1.714230 13.207488 4.476680 105 H 2.661558 13.282177 2.952071 106 H 3.167906 14.257156 4.373435 107 H 7.650855 10.138196 1.823675 108 H 9.014267 11.027227 1.060118 109 H 7.322781 11.435640 0.623176 110 H 7.983977 11.533905 12.099682 111 H 8.410574 9.967831 12.870330 112 H 6.861677 10.776261 13.283643 113 H 6.417762 16.345024 11.210665 114 H 5.450602 14.840789 11.001844 115 H 6.132091 15.667118 9.568480 116 H 11.893050 17.869368 10.443976 117 H 13.275193 17.530465 9.351578 118 H 12.646466 16.235918 10.432571 119 H 11.904770 16.647235 4.523871 120 H 11.416841 17.214370 2.885613 121 H 12.805379 16.087124 3.082920 122 H 4.520174 16.135997 4.764237 123 H 5.522326 15.146842 3.642121 124 H 5.702214 16.935715 3.676442 125 H 11.515551 10.542873 1.109370 126 H 12.710316 11.835981 0.752683 127 H 11.390443 12.135420 1.935072 128 H 16.620051 14.844997 3.286523 129 H 17.155236 13.846757 4.679240 130 H 17.001784 15.625199 4.857475 131 H 15.131114 16.164644 9.666354 132 H 16.851682 15.663326 9.557809 133 H 15.938411 15.418608 11.087022 134 H 10.633302 11.207572 12.938999 135 H 12.110737 12.117979 13.399273 136 H 12.211126 10.797337 12.183053 137 H 16.406573 11.381027 11.153715 138 H 16.811546 10.408733 9.706241 139 H 17.215441 9.784551 11.345845 140 H 14.808147 3.316806 9.217861 141 H 14.007246 4.474810 10.338983 142 H 15.795595 4.287712 10.358606 143 H 14.840523 5.115312 4.486592 144 H 15.640317 5.313683 2.886447 145 H 13.968134 4.656924 2.992535 146 H 18.104007 11.742168 4.975032 147 H 16.758691 11.416645 3.825617 148 H 18.205698 10.349638 3.849804 149 H 11.257738 7.875621 1.884912 150 H 9.827745 8.605923 1.074559 151 H 10.346274 6.940821 0.648972 152 H 9.793987 1.963094 4.417362 153 H 11.399645 1.183484 4.606222 154 H 10.951425 1.949449 3.043280 155 H 12.704618 2.390200 9.493014 156 H 11.399687 1.172183 9.305877 157 H 11.603298 2.038041 10.866695 158 H 10.596998 8.664980 12.917164 159 H 10.644408 6.916542 13.317115 160 H 9.477551 7.525068 12.092347 ---------------------------------------------------------------------- Energy is -20.873547556 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -18979.0559576 -0.0000273 0.000631 0.004155 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649106Ha -20.4666963Ha 1.55E-02 8.5m 1 Ef -18978.641333Ha -20.4589233Ha 1.21E-02 8.6m 2 Ef -18978.649812Ha -20.4674015Ha 2.43E-03 8.6m 3 Ef -18978.649175Ha -20.4667652Ha 1.16E-03 8.6m 4 Ef -18978.649096Ha -20.4666861Ha 8.33E-04 8.6m 5 Ef -18978.649056Ha -20.4666457Ha 5.53E-04 8.6m 6 Ef -18978.649052Ha -20.4666418Ha 9.07E-05 8.7m 7 Ef -18978.649071Ha -20.4666613Ha 3.87E-05 8.7m 8 Ef -18978.649075Ha -20.4666654Ha 1.71E-05 8.7m 9 Ef -18978.649077Ha -20.4666665Ha 1.05E-05 8.7m 10 Ef -18978.649078Ha -20.4666681Ha 4.09E-06 8.7m 11 Ef -18978.649079Ha -20.4666689Ha 1.84E-06 8.8m 12 Ef -18978.649079Ha -20.4666693Ha 9.28E-07 8.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16027Ha -4.361eV Energy of Lowest Unoccupied Molecular Orbital: -0.11668Ha -3.175eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766062 18.326932 17.640719 -0.000296 -0.000224 0.000494 df S 12.773696 18.158486 21.105721 0.000175 -0.000312 -0.000089 df Au 17.061142 21.360645 8.753036 0.000030 0.000293 -0.000275 df S 15.086183 23.434223 5.168343 0.000095 0.000042 0.000040 df Au 18.006993 24.472150 13.253426 -0.000060 0.000273 0.000007 df Au 22.424153 27.396545 14.396269 0.000144 0.000344 0.000160 df Au 12.884872 25.886881 12.178605 -0.000188 0.000330 -0.000297 df Au 14.530860 15.349249 13.108526 0.000020 -0.000189 0.000059 df Au 9.718832 17.682764 14.008102 -0.000348 0.000020 0.000018 df Au 15.878784 10.187000 12.086897 -0.000170 -0.000419 -0.000206 df Au 23.243577 22.432956 13.363845 0.000089 -0.000016 -0.000033 df Au 25.586214 19.985467 17.303133 -0.000203 0.000041 0.000434 df Au 21.486111 25.340557 9.434935 0.000104 0.000047 -0.000556 df Au 27.985672 20.684155 12.451942 0.000572 0.000218 -0.000081 df Au 13.627646 20.900821 13.152938 -0.000213 0.000037 0.000149 df S 6.781655 14.579162 15.526788 -0.000036 0.000098 -0.000119 df S 31.719968 18.680963 10.861405 -0.000249 0.000216 0.000154 df Au 24.177149 16.907702 13.301262 0.000304 0.000015 -0.000024 df Au 19.860573 21.740996 17.751627 -0.000069 0.000135 0.000230 df S 21.152793 24.294679 21.337721 -0.000220 0.000021 0.000023 df Au 22.028429 19.389803 8.819085 0.000247 -0.000048 -0.000467 df S 24.904190 20.223330 5.350678 -0.000023 -0.000187 0.000144 df Au 24.464598 11.575528 14.280799 0.000505 -0.000446 0.000280 df S 20.222959 28.225358 6.106802 0.000071 -0.000295 0.000216 df S 21.202852 31.446326 16.013235 0.000109 -0.000271 -0.000218 df Au 19.770211 13.349103 13.199616 0.000001 -0.000121 -0.000142 df S 28.544885 10.527756 15.936587 -0.000360 0.000118 -0.000251 df Au 23.252221 13.587543 9.364008 0.000031 0.000098 -0.000189 df S 26.462724 13.325077 6.092319 -0.000186 0.000198 0.000199 df S 28.071562 18.063544 20.640753 -0.000211 0.000134 -0.000245 df Au 16.388140 12.430260 17.035750 -0.000228 0.000163 0.000219 df S 13.456298 11.162920 20.321864 0.000156 0.000281 -0.000147 df S 12.310149 7.972544 10.394435 0.000208 0.000100 0.000159 df S 12.782046 30.128560 10.592268 0.000025 -0.000174 0.000217 df Au 20.785980 16.485346 17.699959 0.000295 -0.000226 0.000224 df S 22.279065 14.012136 21.263118 0.000122 0.000128 -0.000108 df Au 17.843152 16.077968 8.701535 -0.000364 -0.000222 -0.000444 df S 17.210087 13.263891 5.145264 -0.000164 0.000417 -0.000050 df Au 14.469667 24.163306 17.100825 0.000064 0.000057 0.000257 df Au 12.193489 17.891698 9.163528 0.000038 -0.000289 -0.000370 df S 10.465309 15.343496 5.775036 0.000202 0.000181 0.000162 df S 14.767299 27.235821 20.495117 0.000045 -0.000168 -0.000164 df Au 10.150549 12.829407 17.850679 -0.000158 -0.000249 0.000240 df Au 11.326439 11.700567 8.170908 -0.000199 -0.000191 -0.000149 df Au 17.916711 29.343172 18.165578 -0.000025 0.000275 0.000125 df Au 16.552585 29.192204 8.420763 -0.000030 0.000193 -0.000078 df Au 28.349657 14.346647 18.217487 0.000295 -0.000163 0.000197 df Au 29.073014 15.945758 8.559060 0.000165 -0.000171 -0.000179 df Au 19.520692 10.056865 7.161303 0.000249 -0.000153 0.000178 df S 21.975074 6.755470 8.866785 0.000158 0.000266 0.000076 df Au 20.805730 7.089942 13.149278 -0.000004 0.000043 0.000155 df Au 21.098990 10.266493 19.204023 0.000001 -0.000040 0.000106 df S 19.792278 6.405037 17.427818 -0.000174 0.000053 -0.000104 df Au 26.469589 23.823436 7.420251 -0.000087 0.000024 -0.000112 df S 28.015962 27.589147 9.218374 -0.000150 0.000151 -0.000006 df Au 28.197726 26.445762 13.514862 0.000071 0.000009 0.000082 df Au 25.060440 25.148525 19.424149 0.000062 -0.000006 -0.000026 df S 29.142646 25.953877 17.841393 0.000081 -0.000322 -0.000108 df Au 11.119957 22.991480 7.102511 -0.000060 -0.000068 0.000072 df S 7.003171 22.429720 8.691336 0.000235 -0.000241 0.000020 df Au 7.724810 23.170652 13.021485 -0.000054 0.000097 -0.000107 df Au 10.169542 21.106239 19.046373 0.000154 -0.000104 -0.000017 df S 7.494844 24.228777 17.338921 0.000005 0.000190 -0.000021 df Au 18.887669 18.901873 13.228068 0.000075 0.000165 0.000081 df C 7.039832 15.829480 6.057924 -0.000044 -0.000044 0.000007 df C 13.440414 5.821129 7.915754 -0.000071 0.000016 -0.000083 df C 4.807417 16.063813 17.966079 -0.000003 -0.000000 0.000077 df C 13.225905 7.724583 19.903056 -0.000106 -0.000079 -0.000021 df C 4.259529 23.357165 18.251200 -0.000170 -0.000094 0.000044 df C 5.137145 25.164214 7.647512 -0.000160 0.000108 -0.000015 df C 15.089886 20.985096 2.703374 0.000082 -0.000114 0.000015 df C 14.342628 20.005647 23.596491 0.000083 0.000104 0.000049 df C 11.900681 29.149683 20.077037 -0.000003 0.000063 -0.000024 df C 23.393149 32.327744 18.560103 -0.000041 0.000039 0.000103 df C 22.335893 30.943506 6.550617 -0.000065 0.000053 -0.000009 df C 10.390944 30.311197 8.084155 0.000021 0.000066 -0.000042 df C 22.825410 21.517130 2.885078 -0.000178 0.000007 0.000043 df C 31.346027 27.835757 8.271327 0.000051 0.000044 -0.000022 df C 29.992746 29.156377 18.882742 0.000011 0.000141 0.000048 df C 21.901605 21.935666 23.775183 -0.000011 -0.000144 -0.000028 df C 31.172868 19.586469 20.321905 -0.000003 -0.000071 -0.000004 df C 28.152790 8.095952 18.381650 0.000009 0.000039 0.000061 df C 27.755152 10.127229 6.480806 0.000052 -0.000104 0.000013 df C 33.125775 20.716604 8.428398 0.000066 -0.000076 -0.000056 df C 19.403447 14.507323 2.753653 0.000096 0.000090 0.000029 df C 20.501781 3.792026 7.812192 -0.000077 -0.000147 -0.000095 df C 22.077978 4.010572 18.473672 0.000102 -0.000073 0.000027 df C 19.802524 14.456727 23.658902 -0.000113 0.000060 0.000007 df H 6.095660 14.354417 4.947783 0.000200 -0.000087 -0.000087 df H 6.610898 17.701431 5.277657 -0.000037 -0.000038 0.000247 df H 6.426228 15.752782 8.033610 -0.000130 0.000076 -0.000094 df H 11.820440 5.278919 6.738856 -0.000101 0.000147 -0.000065 df H 14.210588 4.141632 8.855744 -0.000015 0.000167 -0.000030 df H 14.897986 6.722154 6.750158 0.000033 -0.000037 0.000114 df H 5.936826 17.294874 19.192582 0.000039 -0.000018 -0.000144 df H 3.918923 14.562158 19.087114 0.000134 -0.000063 0.000026 df H 3.342472 17.167952 16.998986 0.000078 0.000000 0.000101 df H 14.949316 6.880003 20.686528 -0.000035 0.000060 -0.000177 df H 13.061020 7.218438 17.902093 0.000096 -0.000027 -0.000020 df H 11.563436 7.066028 20.953645 -0.000136 0.000170 0.000125 df H 4.123465 23.492091 20.316343 -0.000057 0.000037 0.000003 df H 3.786810 21.443954 17.632810 0.000006 -0.000055 -0.000043 df H 2.975684 24.727685 17.371735 0.000013 -0.000003 -0.000007 df H 3.238720 24.960423 8.457972 -0.000081 -0.000128 0.000127 df H 5.029999 25.101867 5.577633 -0.000009 -0.000116 -0.000000 df H 5.984991 26.944890 8.263915 0.000055 0.000001 0.000040 df H 14.456423 19.158023 3.443147 0.000136 -0.000139 -0.000146 df H 17.033313 20.837211 2.000116 0.000060 -0.000033 0.000161 df H 13.836765 21.611055 1.175598 0.000022 0.000193 0.000239 df H 15.085023 21.797020 22.868252 0.000322 -0.000053 0.000023 df H 15.892928 18.837558 24.323140 0.000058 0.000044 -0.000192 df H 12.965007 20.363353 25.105011 -0.000067 0.000016 -0.000013 df H 12.125508 30.887698 21.185744 0.000149 -0.000089 0.000032 df H 10.299396 28.044104 20.791179 0.000008 0.000113 -0.000099 df H 11.585347 29.606997 18.082301 -0.000045 -0.000100 0.000015 df H 22.475242 33.768570 19.736603 -0.000114 0.000054 0.000081 df H 25.086636 33.129520 17.671167 -0.000055 -0.000182 0.000021 df H 23.900233 30.682472 19.714413 -0.000030 -0.000026 -0.000111 df H 22.498644 31.459786 8.549156 0.000164 0.000068 -0.000093 df H 21.576160 32.531287 5.453315 -0.000122 -0.000042 -0.000088 df H 24.199987 30.400968 5.826107 -0.000138 0.000012 0.000129 df H 8.540377 30.492316 9.003726 0.000049 -0.000071 -0.000049 df H 10.433187 28.622685 6.882447 -0.000022 0.000014 0.000063 df H 10.772701 32.003305 6.946301 0.000201 0.000082 0.000075 df H 21.762022 19.924292 2.092314 -0.000175 0.000006 0.000165 df H 24.020331 22.368098 1.419741 0.000159 -0.000116 0.000231 df H 21.524699 22.933583 3.652601 -0.000223 -0.000028 -0.000056 df H 31.408712 28.053488 6.209737 -0.000022 -0.000027 0.000036 df H 32.421568 26.166880 8.840980 -0.000073 0.000057 0.000038 df H 32.130165 29.527488 9.178568 -0.000058 -0.000019 0.000028 df H 28.594721 30.548386 18.268058 -0.000064 0.000027 -0.000071 df H 31.845619 29.600498 18.063155 0.000016 -0.000104 -0.000115 df H 30.119584 29.138523 20.952700 0.000040 0.000006 0.000088 df H 20.095169 21.178921 24.454096 0.000005 -0.000116 -0.000112 df H 22.886542 22.900991 25.323285 -0.000037 0.000182 -0.000257 df H 23.077160 20.403666 23.026658 -0.000108 -0.000226 0.000062 df H 31.004223 21.508416 21.077154 -0.000008 -0.000144 -0.000040 df H 31.771294 19.671625 18.341868 0.000027 0.000088 0.000082 df H 32.534278 18.492254 21.440577 -0.000164 -0.000114 0.000067 df H 27.983704 6.266717 17.418335 -0.000137 0.000086 0.000123 df H 26.470166 8.454189 19.537727 -0.000045 -0.000074 -0.000091 df H 29.849510 8.100646 19.574841 0.000103 0.000200 -0.000023 df H 28.043200 9.662978 8.478439 0.000023 -0.000085 0.000020 df H 29.556160 10.040242 5.455758 -0.000018 0.000161 -0.000148 df H 26.396080 8.799260 5.653527 0.000027 -0.000063 0.000054 df H 34.212834 22.190105 9.402137 -0.000195 -0.000026 -0.000006 df H 31.670059 21.576838 7.229465 0.000128 -0.000034 0.000040 df H 34.403638 19.558988 7.274867 -0.000012 -0.000103 -0.000024 df H 21.274830 14.881647 3.558043 0.000014 0.000281 -0.000066 df H 18.571514 16.261573 2.028389 0.000141 0.000004 0.000150 df H 19.550479 13.114499 1.224220 -0.000108 0.000006 0.000142 df H 18.507617 3.708732 8.346076 -0.000084 -0.000016 0.000037 df H 21.541215 2.234704 8.703685 0.000087 0.000026 0.000094 df H 20.695020 3.681898 5.750007 -0.000035 -0.000005 -0.000147 df H 24.009436 4.514559 17.939711 0.000057 -0.000079 -0.000007 df H 21.542262 2.214083 17.586550 -0.000005 0.000042 -0.000106 df H 21.928188 3.850369 20.535968 -0.000062 0.000042 0.000004 df H 20.024065 16.374030 24.412893 -0.000150 0.000029 -0.000133 df H 20.115709 13.069702 25.168186 0.000224 -0.000083 -0.000225 df H 17.909162 14.219238 22.854829 -0.000100 0.000233 0.000086 df binding energy -20.8735653Ha -567.99885eV -13098.622kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8585099Ha Electrostatic = -1.2934089Ha Exchange-correlation = 7.3793273Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4068960Ha ===================== Total DFT-D energy = -18979.0559753Ha Total Energy Binding E Time Iter Ef -18979.055975Ha -20.8735653Ha 8.9m 14 Df binding energy extrapolated to T=0K -20.8735653 Ha -567.99885 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 20 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343041 9.698195 9.335066 2 S 6.759549 9.609057 11.168667 3 Au 9.028368 11.303567 4.631907 4 S 7.983264 12.400857 2.734969 5 Au 9.528891 12.950104 7.013411 6 Au 11.866351 14.497627 7.618178 7 Au 6.818380 13.698747 6.444640 8 Au 7.689400 8.122473 6.936733 9 Au 5.142985 9.357316 7.412768 10 Au 8.402690 5.390728 6.396110 11 Au 12.299971 11.871009 7.071842 12 Au 13.539641 10.575854 9.156424 13 Au 11.369960 13.409645 4.992752 14 Au 14.809380 10.945584 6.589284 15 Au 7.211440 11.060238 6.960235 16 S 3.588697 7.714960 8.216422 17 S 16.785484 9.885540 5.747608 18 Au 12.793996 8.947170 7.038725 19 Au 10.509763 11.504840 9.393756 20 S 11.193576 12.856190 11.291436 21 Au 11.656943 10.260642 4.666859 22 S 13.178730 10.701726 2.831457 23 Au 12.946108 6.125506 7.557073 24 S 10.701529 14.936216 3.231580 25 S 11.220066 16.640679 8.473839 26 Au 10.461945 7.064041 6.984936 27 S 15.105302 5.571049 8.433279 28 Au 12.304545 7.190218 4.955220 29 S 14.003471 7.051327 3.223916 30 S 14.854831 9.558816 10.922616 31 Au 8.672230 6.577810 9.014931 32 S 7.120766 5.907163 10.753867 33 S 6.514250 4.218889 5.500498 34 S 6.763968 15.943347 5.605187 35 Au 10.999467 8.723669 9.366415 36 S 11.789574 7.414903 11.251957 37 Au 9.442190 8.508094 4.604654 38 S 9.107186 7.018949 2.722756 39 Au 7.657018 12.786671 9.049367 40 Au 6.452517 9.467879 4.849130 41 S 5.538003 8.119428 3.056017 42 S 7.814518 14.412576 10.845549 43 Au 5.371439 6.789030 9.446172 44 Au 5.993694 6.191673 4.323858 45 Au 9.481115 15.527738 9.612810 46 Au 8.759251 15.447849 4.456076 47 Au 15.001992 7.591919 9.640279 48 Au 15.384776 8.438132 4.529259 49 Au 10.329905 5.321864 3.789598 50 S 11.628709 3.574841 4.692100 51 Au 11.009918 3.751836 6.958298 52 Au 11.165105 5.432794 10.162332 53 S 10.473622 3.389400 9.222404 54 Au 14.007103 12.606820 3.926628 55 S 14.825409 14.599548 4.878153 56 Au 14.921594 13.994495 7.151757 57 Au 13.261414 13.308026 10.278817 58 S 15.421624 13.734200 9.441259 59 Au 5.884428 12.166567 3.758487 60 S 3.705918 11.869296 4.599257 61 Au 4.087794 12.261381 6.890673 62 Au 5.381490 11.168941 10.078907 63 S 3.966101 12.821317 9.175362 64 Au 9.994924 10.002440 6.999992 65 C 3.725319 8.376600 3.205715 66 C 7.112361 3.080409 4.188836 67 C 2.543976 8.500604 9.507239 68 C 6.998848 4.087673 10.532244 69 C 2.254046 12.360080 9.658119 70 C 2.718460 13.316328 4.046889 71 C 7.985224 11.104835 1.430564 72 C 7.589792 10.586532 12.486725 73 C 6.297569 15.425348 10.624310 74 C 12.379121 17.107105 9.821583 75 C 11.819646 16.374598 3.466437 76 C 5.498651 16.039995 4.277950 77 C 12.078687 11.386375 1.526717 78 C 16.587603 14.730048 4.376998 79 C 15.871478 15.428890 9.992317 80 C 11.589830 11.607855 12.581285 81 C 16.495971 10.364713 10.753889 82 C 14.897815 4.284193 9.727150 83 C 14.687394 5.359099 3.429495 84 C 17.529405 10.962755 4.460116 85 C 10.267862 7.676945 1.457170 86 C 10.849075 2.006654 4.134034 87 C 11.683163 2.122303 9.775846 88 C 10.479045 7.650171 12.519752 89 H 3.225684 7.596030 2.618254 90 H 3.498337 9.367194 2.792816 91 H 3.400613 8.336013 4.251203 92 H 6.255108 2.793483 3.566049 93 H 7.519919 2.191657 4.686258 94 H 7.883675 3.557211 3.572030 95 H 3.141633 9.152053 10.156277 96 H 2.073805 7.705962 10.100466 97 H 1.768760 9.084889 8.995476 98 H 7.910837 3.640741 10.946839 99 H 6.911594 3.819833 9.473380 100 H 6.119107 3.739181 11.088191 101 H 2.182044 12.431479 10.750946 102 H 2.003894 11.347652 9.330881 103 H 1.574664 13.085328 9.192726 104 H 1.713857 13.208487 4.475766 105 H 2.661761 13.283336 2.951556 106 H 3.167121 14.258622 4.373076 107 H 7.650010 10.137989 1.822035 108 H 9.013641 11.026577 1.058416 109 H 7.322101 11.436078 0.622100 110 H 7.982650 11.534486 12.101358 111 H 8.410175 9.968406 12.871251 112 H 6.860786 10.775822 13.285000 113 H 6.416542 16.345066 11.211013 114 H 5.450205 14.840301 11.002218 115 H 6.130702 15.667348 9.568742 116 H 11.893386 17.869558 10.444160 117 H 13.275276 17.531387 9.351179 118 H 12.647459 16.236465 10.432418 119 H 11.905770 16.647802 4.524018 120 H 11.417612 17.214816 2.885770 121 H 12.806082 16.087500 3.083043 122 H 4.519373 16.135838 4.764567 123 H 5.521005 15.146472 3.642034 124 H 5.700668 16.935420 3.675824 125 H 11.515966 10.543481 1.107205 126 H 12.711012 11.836688 0.751295 127 H 11.390380 12.135929 1.932873 128 H 16.620775 14.845266 3.286051 129 H 17.156755 13.846916 4.678445 130 H 17.002551 15.625274 4.857089 131 H 15.131675 16.165510 9.667040 132 H 16.851976 15.663909 9.558610 133 H 15.938598 15.419442 11.087692 134 H 10.633905 11.207403 12.940550 135 H 12.111036 12.118683 13.400505 136 H 12.211907 10.797155 12.185183 137 H 16.406728 11.381763 11.153549 138 H 16.812645 10.409775 9.706099 139 H 17.216398 9.785680 11.345865 140 H 14.808338 3.316204 9.217386 141 H 14.007409 4.473764 10.338920 142 H 15.795680 4.286677 10.358560 143 H 14.839822 5.113428 4.486596 144 H 15.640446 5.313067 2.887063 145 H 13.968204 4.656368 2.991718 146 H 18.104652 11.742498 4.975397 147 H 16.759073 11.417971 3.825668 148 H 18.205621 10.350171 3.849694 149 H 11.258155 7.875029 1.882835 150 H 9.827622 8.605254 1.073377 151 H 10.345668 6.939894 0.647829 152 H 9.793809 1.962576 4.416553 153 H 11.399120 1.182554 4.605792 154 H 10.951333 1.948377 3.042773 155 H 12.705246 2.389002 9.493286 156 H 11.399674 1.171642 9.306402 157 H 11.603898 2.037527 10.867166 158 H 10.596279 8.664764 12.918747 159 H 10.644775 6.916189 13.318431 160 H 9.477121 7.524497 12.094255 ---------------------------------------------------------------------- Energy is -20.873565295 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -18979.0559753 -0.0000177 0.000565 0.003397 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649132Ha -20.4667224Ha 1.55E-02 9.0m 1 Ef -18978.641370Ha -20.4589600Ha 1.21E-02 9.0m 2 Ef -18978.649836Ha -20.4674257Ha 2.43E-03 9.0m 3 Ef -18978.649210Ha -20.4668003Ha 1.16E-03 9.0m 4 Ef -18978.649131Ha -20.4667210Ha 8.27E-04 9.0m 5 Ef -18978.649092Ha -20.4666820Ha 5.52E-04 9.1m 6 Ef -18978.649089Ha -20.4666787Ha 9.06E-05 9.1m 7 Ef -18978.649108Ha -20.4666980Ha 3.88E-05 9.1m 8 Ef -18978.649112Ha -20.4667022Ha 1.72E-05 9.1m 9 Ef -18978.649113Ha -20.4667033Ha 1.05E-05 9.1m 10 Ef -18978.649115Ha -20.4667049Ha 4.12E-06 9.2m 11 Ef -18978.649116Ha -20.4667057Ha 1.85E-06 9.2m 12 Ef -18978.649116Ha -20.4667061Ha 9.25E-07 9.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16030Ha -4.362eV Energy of Lowest Unoccupied Molecular Orbital: -0.11671Ha -3.176eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766455 18.327462 17.640610 -0.000155 -0.000220 0.000404 df S 12.772497 18.159896 21.106733 0.000003 -0.000295 -0.000093 df Au 17.060118 21.359086 8.752205 0.000082 0.000195 -0.000244 df S 15.085663 23.433781 5.166972 0.000026 0.000165 0.000130 df Au 18.006817 24.471732 13.253045 -0.000041 0.000284 -0.000021 df Au 22.424581 27.395633 14.396446 0.000181 0.000176 0.000076 df Au 12.884581 25.887026 12.179378 -0.000190 0.000179 -0.000214 df Au 14.530104 15.349105 13.108552 -0.000017 -0.000182 0.000044 df Au 9.718990 17.682866 14.008636 -0.000289 0.000051 -0.000005 df Au 15.879161 10.187151 12.087870 -0.000034 -0.000316 -0.000107 df Au 23.243733 22.432900 13.364523 0.000115 0.000044 -0.000035 df Au 25.586721 19.985259 17.302896 -0.000241 0.000090 0.000319 df Au 21.486728 25.340722 9.436645 0.000136 -0.000029 -0.000373 df Au 27.985337 20.684067 12.453012 0.000456 0.000260 -0.000009 df Au 13.627360 20.901276 13.153027 -0.000232 0.000059 0.000123 df S 6.781713 14.578196 15.527168 0.000044 -0.000059 -0.000189 df S 31.720276 18.680987 10.860855 -0.000231 0.000053 0.000195 df Au 24.176733 16.907745 13.301310 0.000318 0.000001 -0.000018 df Au 19.861388 21.740189 17.752479 -0.000062 0.000064 0.000219 df S 21.154013 24.294198 21.338731 -0.000185 0.000152 -0.000094 df Au 22.027000 19.391706 8.818473 0.000104 -0.000034 -0.000399 df S 24.904007 20.224651 5.348958 0.000115 -0.000154 0.000153 df Au 24.463908 11.575989 14.280317 0.000305 -0.000375 0.000183 df S 20.223430 28.226380 6.107031 -0.000057 -0.000303 0.000123 df S 21.202900 31.446884 16.013748 -0.000025 -0.000189 -0.000228 df Au 19.770003 13.349366 13.199830 0.000016 -0.000155 -0.000144 df S 28.546056 10.527171 15.937181 -0.000163 0.000153 -0.000212 df Au 23.251582 13.587612 9.364347 -0.000036 0.000093 -0.000084 df S 26.463571 13.324155 6.092378 -0.000130 0.000253 0.000114 df S 28.073326 18.062957 20.641092 -0.000290 0.000001 -0.000144 df Au 16.388183 12.429713 17.035323 -0.000144 0.000162 0.000107 df S 13.455478 11.161574 20.322536 0.000093 0.000308 -0.000073 df S 12.309472 7.971631 10.393979 0.000009 0.000148 0.000177 df S 12.781771 30.129641 10.590863 0.000128 -0.000053 0.000232 df Au 20.784650 16.485565 17.701031 0.000216 -0.000148 0.000201 df S 22.278126 14.011541 21.264561 0.000193 0.000023 -0.000149 df Au 17.843935 16.078059 8.701496 -0.000329 -0.000100 -0.000360 df S 17.211283 13.261861 5.144759 -0.000197 0.000154 0.000071 df Au 14.469728 24.163605 17.100601 0.000040 0.000006 0.000176 df Au 12.192974 17.892247 9.164497 0.000074 -0.000226 -0.000235 df S 10.464404 15.342655 5.775190 0.000262 0.000099 0.000076 df S 14.767215 27.237069 20.495465 0.000158 -0.000188 -0.000083 df Au 10.150645 12.829290 17.850713 -0.000176 -0.000194 0.000196 df Au 11.326432 11.700223 8.171699 -0.000166 -0.000201 -0.000106 df Au 17.916961 29.343582 18.165490 0.000005 0.000272 0.000091 df Au 16.552648 29.192628 8.420467 -0.000023 0.000179 -0.000055 df Au 28.349995 14.346697 18.216620 0.000265 -0.000154 0.000145 df Au 29.072624 15.946228 8.559273 0.000159 -0.000125 -0.000145 df Au 19.521471 10.056473 7.160475 0.000147 -0.000011 0.000116 df S 21.975288 6.753810 8.866229 0.000187 0.000234 0.000123 df Au 20.806966 7.089553 13.148811 0.000018 0.000080 0.000114 df Au 21.098241 10.267165 19.203685 -0.000019 0.000014 0.000069 df S 19.793406 6.404873 17.427846 -0.000238 0.000121 -0.000095 df Au 26.469367 23.823587 7.420049 -0.000102 0.000009 -0.000076 df S 28.017172 27.588328 9.218423 -0.000302 0.000124 0.000019 df Au 28.198128 26.445480 13.515228 0.000040 -0.000024 0.000087 df Au 25.060972 25.147928 19.424682 0.000028 -0.000032 -0.000036 df S 29.142822 25.955201 17.842070 0.000055 -0.000337 -0.000115 df Au 11.120088 22.991387 7.101668 0.000015 -0.000079 0.000050 df S 7.002751 22.431796 8.691275 0.000218 -0.000253 0.000063 df Au 7.724515 23.171636 13.021484 -0.000038 0.000085 -0.000104 df Au 10.169935 21.107826 19.046723 0.000183 -0.000082 -0.000033 df S 7.494593 24.228966 17.339054 0.000163 0.000199 -0.000046 df Au 18.887540 18.901841 13.227835 0.000078 0.000157 0.000053 df C 7.038148 15.830182 6.057744 -0.000279 0.000020 0.000055 df C 13.441281 5.819239 7.915140 0.000059 -0.000211 -0.000288 df C 4.806218 16.064340 17.966262 -0.000060 0.000166 0.000279 df C 13.226384 7.722557 19.903303 -0.000069 -0.000278 -0.000062 df C 4.258355 23.357122 18.252000 -0.000375 -0.000226 0.000105 df C 5.136651 25.166416 7.646596 -0.000240 0.000232 -0.000062 df C 15.089084 20.984251 2.700620 0.000140 -0.000352 -0.000172 df C 14.341968 20.006394 23.598845 0.000300 0.000259 0.000184 df C 11.898868 29.150292 20.077333 -0.000178 0.000249 -0.000037 df C 23.394618 32.328505 18.560536 0.000195 0.000045 0.000277 df C 22.337821 30.944797 6.551025 0.000184 0.000243 0.000030 df C 10.388699 30.311001 8.083158 -0.000187 0.000116 -0.000233 df C 22.825307 21.518279 2.881823 -0.000418 0.000079 -0.000100 df C 31.348201 27.835754 8.270455 0.000303 0.000061 -0.000097 df C 29.993200 29.157977 18.883834 -0.000001 0.000364 0.000069 df C 21.902614 21.935149 23.778133 0.000038 -0.000370 0.000196 df C 31.174993 19.588152 20.321570 0.000289 0.000087 -0.000038 df C 28.152735 8.094128 18.381928 -0.000121 -0.000154 0.000213 df C 27.755161 10.125180 6.481018 0.000104 -0.000353 0.000037 df C 33.126411 20.718314 8.427821 0.000188 0.000066 -0.000258 df C 19.404014 14.506687 2.751007 0.000292 0.000270 -0.000196 df C 20.501313 3.790354 7.811315 -0.000178 -0.000324 -0.000140 df C 22.079066 4.009461 18.474445 0.000278 -0.000154 0.000091 df C 19.801560 14.456455 23.661671 -0.000315 0.000153 0.000149 df H 6.093986 14.354735 4.948324 0.000224 -0.000065 -0.000078 df H 6.610851 17.701715 5.275879 -0.000006 -0.000069 0.000229 df H 6.425257 15.754554 8.033474 -0.000086 0.000056 -0.000141 df H 11.821012 5.276404 6.739544 -0.000038 0.000191 0.000020 df H 14.211941 4.140950 8.856243 -0.000064 0.000227 -0.000045 df H 14.897604 6.721241 6.749149 -0.000033 -0.000040 0.000140 df H 5.935729 17.294820 19.192807 0.000013 -0.000071 -0.000185 df H 3.916947 14.562607 19.086538 0.000134 -0.000076 0.000012 df H 3.342148 17.168347 16.997590 0.000057 -0.000007 0.000068 df H 14.949888 6.879314 20.687377 -0.000095 0.000111 -0.000180 df H 13.061857 7.217182 17.902427 0.000077 0.000015 0.000067 df H 11.564046 7.063279 20.953322 -0.000092 0.000175 0.000090 df H 4.123047 23.492080 20.317027 -0.000045 0.000034 -0.000041 df H 3.785396 21.444334 17.633475 0.000015 0.000033 -0.000009 df H 2.975365 24.728325 17.372521 0.000042 -0.000005 -0.000011 df H 3.238324 24.962080 8.456438 0.000005 -0.000121 0.000097 df H 5.030316 25.103732 5.576905 -0.000006 -0.000121 0.000067 df H 5.983758 26.947007 8.263333 0.000005 -0.000074 0.000020 df H 14.454983 19.157986 3.440996 0.000148 -0.000039 -0.000151 df H 17.032280 20.836329 1.997398 0.000000 -0.000025 0.000174 df H 13.835742 21.611398 1.173670 0.000035 0.000212 0.000271 df H 15.082554 21.797901 22.870662 0.000220 -0.000201 0.000057 df H 15.892229 18.838330 24.324768 -0.000020 0.000081 -0.000205 df H 12.963814 20.362677 25.106999 -0.000050 -0.000001 -0.000062 df H 12.123491 30.887860 21.186188 0.000155 -0.000173 -0.000017 df H 10.298828 28.043210 20.791882 0.000027 0.000085 -0.000082 df H 11.583402 29.607480 18.082683 -0.000040 -0.000094 0.000038 df H 22.475908 33.768748 19.736739 -0.000114 -0.000001 0.000020 df H 25.086814 33.131140 17.670559 -0.000136 -0.000189 0.000027 df H 23.901708 30.683327 19.714353 -0.000085 0.000050 -0.000157 df H 22.499825 31.460486 8.549497 0.000125 0.000038 -0.000162 df H 21.577479 32.531990 5.453701 -0.000128 -0.000113 -0.000063 df H 24.201188 30.401505 5.826101 -0.000224 0.000026 0.000140 df H 8.539153 30.492197 9.004292 0.000108 -0.000061 -0.000050 df H 10.431307 28.622131 6.882235 -0.000000 0.000047 0.000085 df H 10.770128 32.002726 6.945310 0.000199 -0.000006 0.000154 df H 21.762922 19.925188 2.088916 -0.000124 0.000059 0.000186 df H 24.021095 22.369319 1.417359 0.000156 -0.000127 0.000253 df H 21.524994 22.934346 3.649491 -0.000108 -0.000122 -0.000089 df H 31.409788 28.053924 6.209023 -0.000032 -0.000026 0.000074 df H 32.423880 26.167041 8.839763 -0.000096 0.000090 0.000026 df H 32.131353 29.527610 9.177961 -0.000086 -0.000046 0.000011 df H 28.595664 30.549572 18.269184 0.000072 -0.000114 -0.000011 df H 31.846006 29.601499 18.064512 -0.000067 -0.000129 -0.000075 df H 30.119789 29.139720 20.953531 0.000037 0.000008 0.000000 df H 20.096056 21.178867 24.456513 0.000058 -0.000086 -0.000133 df H 22.887032 22.901722 25.325472 -0.000065 0.000167 -0.000315 df H 23.078452 20.403783 23.029657 -0.000161 -0.000136 0.000081 df H 31.004451 21.509687 21.076968 -0.000034 -0.000187 -0.000042 df H 31.772833 19.672995 18.341551 0.000007 0.000074 0.000131 df H 32.535911 18.494085 21.440486 -0.000246 -0.000100 0.000035 df H 27.984206 6.265730 17.417444 -0.000102 0.000150 0.000131 df H 26.470505 8.452783 19.537751 0.000062 -0.000066 -0.000142 df H 29.849466 8.098819 19.574799 0.000065 0.000218 -0.000071 df H 28.042138 9.660383 8.478392 0.000022 -0.000073 -0.000068 df H 29.556357 10.039105 5.456894 -0.000114 0.000201 -0.000098 df H 26.396151 8.798579 5.652256 0.000084 0.000014 0.000079 df H 34.214072 22.190615 9.402681 -0.000180 -0.000040 0.000015 df H 31.670414 21.578815 7.229489 0.000115 -0.000049 0.000039 df H 34.403522 19.559943 7.274768 -0.000074 -0.000089 0.000063 df H 21.275377 14.880330 3.555120 -0.000056 0.000237 -0.000080 df H 18.571116 16.260562 2.026453 0.000146 -0.000033 0.000155 df H 19.549763 13.113156 1.222349 -0.000125 0.000015 0.000201 df H 18.507516 3.708016 8.344829 0.000070 0.000006 -0.000008 df H 21.540312 2.233331 8.702898 0.000033 0.000129 0.000036 df H 20.694942 3.680360 5.749508 -0.000045 -0.000004 -0.000035 df H 24.010236 4.512938 17.940114 -0.000032 -0.000097 0.000013 df H 21.542247 2.213235 17.587471 -0.000017 0.000040 -0.000103 df H 21.929161 3.849551 20.536629 -0.000059 0.000030 -0.000032 df H 20.023259 16.373635 24.415388 -0.000147 -0.000025 -0.000138 df H 20.115891 13.069319 25.170440 0.000233 -0.000063 -0.000260 df H 17.908741 14.218033 22.857468 0.000014 0.000220 0.000106 df binding energy -20.8735824Ha -567.99932eV -13098.632kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8467532Ha Electrostatic = -1.3042002Ha Exchange-correlation = 7.3783251Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4068764Ha ===================== Total DFT-D energy = -18979.0559925Ha Total Energy Binding E Time Iter Ef -18979.055992Ha -20.8735824Ha 9.3m 14 Df binding energy extrapolated to T=0K -20.8735824 Ha -567.99932 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 21 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343249 9.698475 9.335009 2 S 6.758915 9.609803 11.169202 3 Au 9.027826 11.302742 4.631467 4 S 7.982989 12.400623 2.734244 5 Au 9.528797 12.949883 7.013210 6 Au 11.866577 14.497145 7.618271 7 Au 6.818227 13.698824 6.445049 8 Au 7.689000 8.122396 6.936747 9 Au 5.143068 9.357370 7.413051 10 Au 8.402890 5.390808 6.396625 11 Au 12.300054 11.870980 7.072201 12 Au 13.539909 10.575744 9.156298 13 Au 11.370287 13.409732 4.993657 14 Au 14.809202 10.945537 6.589850 15 Au 7.211288 11.060479 6.960282 16 S 3.588728 7.714449 8.216624 17 S 16.785647 9.885552 5.747317 18 Au 12.793776 8.947193 7.038750 19 Au 10.510194 11.504413 9.394207 20 S 11.194221 12.855936 11.291970 21 Au 11.656186 10.261649 4.666535 22 S 13.178633 10.702424 2.830546 23 Au 12.945742 6.125750 7.556818 24 S 10.701779 14.936757 3.231702 25 S 11.220091 16.640975 8.474110 26 Au 10.461835 7.064180 6.985049 27 S 15.105923 5.570739 8.433593 28 Au 12.304207 7.190255 4.955399 29 S 14.003919 7.050839 3.223948 30 S 14.855764 9.558505 10.922796 31 Au 8.672253 6.577521 9.014705 32 S 7.120332 5.906450 10.754223 33 S 6.513892 4.218406 5.500257 34 S 6.763822 15.943919 5.604443 35 Au 10.998763 8.723785 9.366982 36 S 11.789077 7.414588 11.252721 37 Au 9.442604 8.508142 4.604633 38 S 9.107819 7.017875 2.722489 39 Au 7.657050 12.786829 9.049249 40 Au 6.452244 9.468169 4.849643 41 S 5.537524 8.118984 3.056099 42 S 7.814474 14.413236 10.845733 43 Au 5.371490 6.788968 9.446190 44 Au 5.993690 6.191491 4.324277 45 Au 9.481248 15.527955 9.612763 46 Au 8.759284 15.448073 4.455919 47 Au 15.002171 7.591945 9.639820 48 Au 15.384570 8.438381 4.529372 49 Au 10.330317 5.321656 3.789160 50 S 11.628821 3.573962 4.691806 51 Au 11.010572 3.751630 6.958051 52 Au 11.164708 5.433150 10.162152 53 S 10.474220 3.389313 9.222419 54 Au 14.006986 12.606899 3.926521 55 S 14.826049 14.599114 4.878179 56 Au 14.921807 13.994345 7.151951 57 Au 13.261696 13.307711 10.279099 58 S 15.421718 13.734901 9.441617 59 Au 5.884497 12.166518 3.758041 60 S 3.705696 11.870395 4.599225 61 Au 4.087637 12.261902 6.890672 62 Au 5.381698 11.169781 10.079092 63 S 3.965968 12.821417 9.175432 64 Au 9.994856 10.002423 6.999869 65 C 3.724427 8.376972 3.205620 66 C 7.112819 3.079409 4.188512 67 C 2.543341 8.500882 9.507337 68 C 6.999101 4.086601 10.532375 69 C 2.253425 12.360057 9.658542 70 C 2.718199 13.317494 4.046404 71 C 7.984799 11.104387 1.429107 72 C 7.589442 10.586928 12.487971 73 C 6.296610 15.425670 10.624467 74 C 12.379899 17.107508 9.821813 75 C 11.820666 16.375281 3.466653 76 C 5.497462 16.039891 4.277423 77 C 12.078632 11.386983 1.524995 78 C 16.588753 14.730047 4.376536 79 C 15.871718 15.429737 9.992895 80 C 11.590364 11.607581 12.582846 81 C 16.497096 10.365604 10.753712 82 C 14.897786 4.283228 9.727297 83 C 14.687399 5.358015 3.429607 84 C 17.529742 10.963660 4.459811 85 C 10.268162 7.676608 1.455770 86 C 10.848828 2.005769 4.133570 87 C 11.683739 2.121715 9.776255 88 C 10.478534 7.650026 12.521217 89 H 3.224798 7.596198 2.618540 90 H 3.498312 9.367344 2.791875 91 H 3.400099 8.336951 4.251131 92 H 6.255410 2.792153 3.566413 93 H 7.520635 2.191296 4.686522 94 H 7.883473 3.556728 3.571496 95 H 3.141052 9.152025 10.156396 96 H 2.072759 7.706200 10.100161 97 H 1.768589 9.085098 8.994738 98 H 7.911140 3.640376 10.947288 99 H 6.912037 3.819168 9.473556 100 H 6.119430 3.737726 11.088021 101 H 2.181823 12.431473 10.751308 102 H 2.003145 11.347853 9.331233 103 H 1.574495 13.085666 9.193142 104 H 1.713647 13.209364 4.474954 105 H 2.661929 13.284323 2.951171 106 H 3.166469 14.259742 4.372767 107 H 7.649248 10.137969 1.820897 108 H 9.013094 11.026111 1.056978 109 H 7.321559 11.436259 0.621079 110 H 7.981344 11.534952 12.102633 111 H 8.409805 9.968815 12.872113 112 H 6.860155 10.775465 13.286052 113 H 6.415475 16.345151 11.211248 114 H 5.449905 14.839828 11.002590 115 H 6.129672 15.667604 9.568944 116 H 11.893738 17.869652 10.444233 117 H 13.275370 17.532244 9.350857 118 H 12.648239 16.236917 10.432387 119 H 11.906395 16.648172 4.524199 120 H 11.418310 17.215188 2.885974 121 H 12.806717 16.087784 3.083040 122 H 4.518725 16.135776 4.764866 123 H 5.520010 15.146179 3.641922 124 H 5.699307 16.935113 3.675300 125 H 11.516443 10.543955 1.105407 126 H 12.711416 11.837334 0.750034 127 H 11.390536 12.136333 1.931227 128 H 16.621344 14.845497 3.285674 129 H 17.157978 13.847002 4.677801 130 H 17.003180 15.625338 4.856768 131 H 15.132174 16.166138 9.667636 132 H 16.852181 15.664439 9.559328 133 H 15.938706 15.420076 11.088131 134 H 10.634375 11.207374 12.941830 135 H 12.111296 12.119069 13.401662 136 H 12.212591 10.797217 12.186769 137 H 16.406849 11.382436 11.153451 138 H 16.813459 10.410501 9.705931 139 H 17.217263 9.786648 11.345817 140 H 14.808604 3.315681 9.216914 141 H 14.007588 4.473020 10.338932 142 H 15.795657 4.285710 10.358538 143 H 14.839261 5.112055 4.486572 144 H 15.640551 5.312466 2.887664 145 H 13.968242 4.656008 2.991045 146 H 18.105307 11.742768 4.975684 147 H 16.759261 11.419017 3.825681 148 H 18.205560 10.350676 3.849642 149 H 11.258445 7.874331 1.881289 150 H 9.827411 8.604719 1.072353 151 H 10.345289 6.939183 0.646839 152 H 9.793756 1.962197 4.415893 153 H 11.398642 1.181828 4.605375 154 H 10.951292 1.947562 3.042509 155 H 12.705670 2.388144 9.493500 156 H 11.399666 1.171194 9.306889 157 H 11.604412 2.037095 10.867516 158 H 10.595853 8.664555 12.920067 159 H 10.644871 6.915986 13.319623 160 H 9.476897 7.523859 12.095651 ---------------------------------------------------------------------- Energy is -20.873582440 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -18979.0559925 -0.0000171 0.000418 0.003986 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649173Ha -20.4667633Ha 1.55E-02 9.4m 1 Ef -18978.641405Ha -20.4589946Ha 1.21E-02 9.4m 2 Ef -18978.649868Ha -20.4674583Ha 2.42E-03 9.4m 3 Ef -18978.649248Ha -20.4668382Ha 1.15E-03 9.4m 4 Ef -18978.649169Ha -20.4667586Ha 8.25E-04 9.4m 5 Ef -18978.649130Ha -20.4667199Ha 5.52E-04 9.5m 6 Ef -18978.649127Ha -20.4667165Ha 9.04E-05 9.5m 7 Ef -18978.649146Ha -20.4667358Ha 3.89E-05 9.5m 8 Ef -18978.649150Ha -20.4667400Ha 1.72E-05 9.5m 9 Ef -18978.649151Ha -20.4667412Ha 1.05E-05 9.6m 10 Ef -18978.649153Ha -20.4667427Ha 4.34E-06 9.6m 11 Ef -18978.649154Ha -20.4667435Ha 1.89E-06 9.6m 12 Ef -18978.649154Ha -20.4667439Ha 9.21E-07 9.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16036Ha -4.364eV Energy of Lowest Unoccupied Molecular Orbital: -0.11675Ha -3.177eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.767050 18.328393 17.639866 0.000050 -0.000210 0.000246 df S 12.771287 18.161903 21.107980 -0.000146 -0.000197 0.000006 df Au 17.058814 21.357073 8.751639 0.000151 0.000061 -0.000162 df S 15.085016 23.432981 5.165242 -0.000058 0.000213 0.000150 df Au 18.006679 24.470807 13.252669 -0.000008 0.000274 -0.000060 df Au 22.424847 27.394441 14.396519 0.000224 -0.000060 -0.000047 df Au 12.884368 25.887036 12.180653 -0.000181 -0.000034 -0.000085 df Au 14.529267 15.349202 13.108531 -0.000057 -0.000140 0.000019 df Au 9.719526 17.683047 14.009185 -0.000184 0.000099 -0.000053 df Au 15.879618 10.187546 12.089212 0.000142 -0.000178 0.000029 df Au 23.243669 22.432725 13.365337 0.000131 0.000107 -0.000033 df Au 25.587455 19.984857 17.302092 -0.000302 0.000148 0.000121 df Au 21.487038 25.341018 9.439041 0.000157 -0.000132 -0.000102 df Au 27.984632 20.683474 12.454319 0.000280 0.000307 0.000101 df Au 13.627442 20.901656 13.152933 -0.000233 0.000068 0.000079 df S 6.781654 14.577211 15.527899 0.000073 -0.000218 -0.000182 df S 31.720991 18.680976 10.859910 -0.000139 -0.000099 0.000144 df Au 24.175761 16.907778 13.301402 0.000309 -0.000010 -0.000012 df Au 19.862437 21.739230 17.753079 -0.000063 -0.000039 0.000170 df S 21.155647 24.293358 21.340021 -0.000098 0.000210 -0.000151 df Au 22.025331 19.393922 8.818413 -0.000090 -0.000038 -0.000262 df S 24.903553 20.226379 5.346826 0.000193 -0.000067 0.000066 df Au 24.462930 11.576829 14.279342 0.000011 -0.000254 0.000027 df S 20.224114 28.227934 6.107162 -0.000140 -0.000197 0.000013 df S 21.203029 31.447819 16.014699 -0.000114 -0.000022 -0.000143 df Au 19.769716 13.349962 13.200285 0.000045 -0.000175 -0.000135 df S 28.547600 10.526252 15.938148 0.000097 0.000094 -0.000078 df Au 23.250757 13.587810 9.364929 -0.000131 0.000098 0.000090 df S 26.464727 13.322736 6.092238 -0.000011 0.000178 -0.000004 df S 28.075721 18.062369 20.641656 -0.000253 -0.000122 -0.000015 df Au 16.388376 12.429035 17.034709 -0.000027 0.000162 -0.000049 df S 13.454541 11.159592 20.323299 0.000009 0.000199 0.000016 df S 12.308733 7.970355 10.393180 -0.000203 0.000111 0.000109 df S 12.781215 30.130925 10.588922 0.000157 0.000120 0.000150 df Au 20.782858 16.486002 17.701955 0.000102 -0.000028 0.000126 df S 22.276720 14.010873 21.266381 0.000185 -0.000081 -0.000106 df Au 17.845314 16.078215 8.701972 -0.000266 0.000080 -0.000210 df S 17.212946 13.259476 5.144107 -0.000139 -0.000150 0.000142 df Au 14.469884 24.163893 17.100113 0.000020 -0.000062 0.000039 df Au 12.192362 17.893004 9.165849 0.000131 -0.000136 -0.000025 df S 10.462997 15.341681 5.775326 0.000207 -0.000001 -0.000019 df S 14.766838 27.238676 20.495949 0.000202 -0.000132 0.000013 df Au 10.151066 12.829511 17.850408 -0.000205 -0.000107 0.000119 df Au 11.326722 11.700202 8.172760 -0.000123 -0.000182 -0.000060 df Au 17.917225 29.343552 18.165238 0.000028 0.000244 0.000050 df Au 16.552767 29.192786 8.420260 -0.000009 0.000149 -0.000022 df Au 28.349889 14.347031 18.215395 0.000213 -0.000121 0.000082 df Au 29.071894 15.946970 8.559765 0.000156 -0.000050 -0.000079 df Au 19.522088 10.056046 7.159395 -0.000005 0.000190 0.000027 df S 21.975224 6.751561 8.865442 0.000163 0.000060 0.000139 df Au 20.808300 7.089027 13.148114 0.000044 0.000129 0.000046 df Au 21.097433 10.267889 19.203132 -0.000045 0.000064 0.000012 df S 19.795030 6.404481 17.427991 -0.000217 0.000121 -0.000034 df Au 26.469283 23.823745 7.420014 -0.000099 0.000006 -0.000019 df S 28.019017 27.587224 9.218460 -0.000347 0.000085 0.000031 df Au 28.198460 26.445182 13.515482 -0.000010 -0.000061 0.000053 df Au 25.061513 25.147324 19.425296 -0.000029 -0.000060 -0.000046 df S 29.142967 25.957210 17.842983 0.000058 -0.000220 -0.000062 df Au 11.120210 22.991397 7.100698 0.000116 -0.000083 0.000023 df S 7.001941 22.434518 8.691080 0.000103 -0.000159 0.000066 df Au 7.724276 23.172554 13.021645 -0.000009 0.000070 -0.000070 df Au 10.170071 21.109728 19.047149 0.000187 -0.000040 -0.000069 df S 7.493995 24.228924 17.339268 0.000230 0.000154 -0.000043 df Au 18.887313 18.901576 13.227507 0.000073 0.000131 0.000013 df C 7.036576 15.830961 6.057484 -0.000383 0.000061 0.000075 df C 13.442235 5.817343 7.914793 0.000145 -0.000332 -0.000383 df C 4.804990 16.064796 17.966172 -0.000088 0.000250 0.000364 df C 13.227048 7.720599 19.903647 -0.000033 -0.000327 -0.000072 df C 4.257492 23.357284 18.252775 -0.000437 -0.000272 0.000126 df C 5.136389 25.168624 7.645633 -0.000227 0.000226 -0.000066 df C 15.088040 20.983707 2.697732 0.000172 -0.000451 -0.000271 df C 14.340941 20.006939 23.601246 0.000405 0.000303 0.000246 df C 11.897073 29.150711 20.077730 -0.000265 0.000318 -0.000044 df C 23.396117 32.329253 18.560697 0.000322 0.000035 0.000340 df C 22.339814 30.945941 6.551449 0.000325 0.000333 0.000047 df C 10.386364 30.310643 8.082300 -0.000302 0.000129 -0.000319 df C 22.825662 21.519476 2.878290 -0.000516 0.000098 -0.000180 df C 31.350299 27.835664 8.269591 0.000404 0.000068 -0.000130 df C 29.993675 29.159391 18.884963 -0.000006 0.000413 0.000065 df C 21.903701 21.935004 23.781241 0.000053 -0.000474 0.000320 df C 31.177042 19.589949 20.321244 0.000443 0.000190 -0.000054 df C 28.152742 8.092237 18.381978 -0.000194 -0.000258 0.000274 df C 27.755029 10.123305 6.481209 0.000108 -0.000449 0.000046 df C 33.126901 20.720185 8.427460 0.000236 0.000165 -0.000353 df C 19.404289 14.505677 2.748259 0.000385 0.000379 -0.000330 df C 20.500975 3.788853 7.810513 -0.000196 -0.000358 -0.000139 df C 22.079978 4.008443 18.475205 0.000324 -0.000171 0.000109 df C 19.800830 14.455988 23.664603 -0.000385 0.000205 0.000211 df H 6.091751 14.355209 4.949061 0.000217 -0.000053 -0.000078 df H 6.610878 17.702079 5.273550 0.000015 -0.000052 0.000167 df H 6.424435 15.756402 8.033454 -0.000046 0.000008 -0.000129 df H 11.821757 5.273371 6.740335 -0.000005 0.000215 0.000075 df H 14.213480 4.139907 8.856877 -0.000097 0.000205 -0.000028 df H 14.897151 6.720327 6.747854 -0.000067 -0.000008 0.000117 df H 5.934462 17.294775 19.193282 0.000034 -0.000079 -0.000163 df H 3.914580 14.563219 19.085836 0.000120 -0.000093 0.000013 df H 3.341719 17.168748 16.995891 0.000004 -0.000003 0.000023 df H 14.950624 6.878458 20.688590 -0.000115 0.000136 -0.000142 df H 13.062647 7.215857 17.902782 0.000029 0.000053 0.000118 df H 11.564870 7.059919 20.952790 -0.000050 0.000160 0.000047 df H 4.122722 23.492023 20.317824 -0.000040 0.000021 -0.000044 df H 3.783860 21.444784 17.634234 0.000008 0.000070 0.000011 df H 2.975038 24.729050 17.373380 0.000052 0.000001 -0.000027 df H 3.237934 24.964089 8.454597 0.000074 -0.000106 0.000072 df H 5.030713 25.105939 5.576033 -0.000013 -0.000118 0.000107 df H 5.982392 26.949380 8.262677 -0.000048 -0.000132 0.000004 df H 14.453163 19.158172 3.438915 0.000132 0.000022 -0.000119 df H 17.031099 20.835436 1.994170 0.000005 -0.000021 0.000147 df H 13.834541 21.611475 1.171152 0.000034 0.000218 0.000259 df H 15.079366 21.799048 22.873210 0.000118 -0.000275 0.000051 df H 15.891407 18.839023 24.326819 -0.000046 0.000070 -0.000170 df H 12.962528 20.361929 25.109298 -0.000023 -0.000006 -0.000102 df H 12.120997 30.888228 21.186643 0.000159 -0.000189 -0.000040 df H 10.298219 28.042064 20.792796 0.000021 0.000037 -0.000041 df H 11.581360 29.608143 18.083124 -0.000034 -0.000060 0.000022 df H 22.476801 33.768901 19.736823 -0.000113 -0.000055 -0.000040 df H 25.087144 33.133222 17.669810 -0.000162 -0.000151 0.000009 df H 23.903386 30.684247 19.714487 -0.000133 0.000073 -0.000147 df H 22.500857 31.461121 8.550043 0.000068 0.000025 -0.000168 df H 21.579146 32.532941 5.454262 -0.000141 -0.000154 -0.000051 df H 24.202753 30.402049 5.825898 -0.000223 0.000021 0.000102 df H 8.537696 30.492178 9.005052 0.000118 -0.000029 -0.000025 df H 10.429301 28.621465 6.881905 0.000036 0.000060 0.000080 df H 10.766989 32.002024 6.944045 0.000195 -0.000056 0.000201 df H 21.764176 19.926088 2.084931 -0.000098 0.000062 0.000173 df H 24.021727 22.370907 1.414318 0.000136 -0.000126 0.000247 df H 21.525645 22.935285 3.646234 -0.000014 -0.000167 -0.000084 df H 31.410984 28.054444 6.208169 -0.000033 -0.000015 0.000061 df H 32.426509 26.167129 8.838377 -0.000097 0.000085 0.000029 df H 32.132735 29.527772 9.177276 -0.000091 -0.000032 0.000011 df H 28.596659 30.550947 18.270461 0.000166 -0.000219 0.000034 df H 31.846507 29.602757 18.066116 -0.000126 -0.000136 -0.000041 df H 30.119940 29.140980 20.954457 0.000032 0.000015 -0.000075 df H 20.096946 21.178995 24.459313 0.000056 -0.000073 -0.000120 df H 22.887686 22.902283 25.328345 -0.000068 0.000151 -0.000316 df H 23.080075 20.404255 23.032796 -0.000174 -0.000067 0.000068 df H 31.004713 21.511316 21.076814 -0.000063 -0.000162 -0.000011 df H 31.774441 19.674345 18.341083 0.000010 0.000048 0.000121 df H 32.538057 18.496287 21.440283 -0.000285 -0.000114 0.000024 df H 27.984969 6.264476 17.416226 -0.000052 0.000154 0.000106 df H 26.470896 8.451368 19.537943 0.000121 -0.000030 -0.000133 df H 29.849289 8.096447 19.574850 0.000018 0.000226 -0.000112 df H 28.040932 9.657697 8.478386 0.000037 -0.000067 -0.000125 df H 29.556698 10.037574 5.458339 -0.000182 0.000228 -0.000054 df H 26.396121 8.797894 5.650728 0.000104 0.000058 0.000075 df H 34.215718 22.191197 9.403294 -0.000116 -0.000025 0.000051 df H 31.670608 21.581011 7.229508 0.000062 -0.000054 -0.000002 df H 34.403433 19.561168 7.274645 -0.000097 -0.000103 0.000129 df H 21.275933 14.878423 3.552043 -0.000062 0.000179 -0.000060 df H 18.570413 16.259428 2.024145 0.000108 0.000013 0.000109 df H 19.549180 13.111643 1.220001 -0.000121 0.000001 0.000216 df H 18.507380 3.707280 8.343456 0.000192 0.000030 -0.000044 df H 21.539280 2.231695 8.701975 -0.000011 0.000203 -0.000019 df H 20.694946 3.678721 5.749027 -0.000053 -0.000009 0.000064 df H 24.011044 4.511303 17.940542 -0.000085 -0.000097 0.000024 df H 21.542241 2.212260 17.588637 -0.000026 0.000025 -0.000092 df H 21.930328 3.848597 20.537370 -0.000047 0.000005 -0.000047 df H 20.022655 16.373193 24.418303 -0.000123 -0.000016 -0.000104 df H 20.115728 13.068968 25.173322 0.000222 -0.000049 -0.000261 df H 17.908418 14.216321 22.860176 0.000079 0.000175 0.000089 df binding energy -20.8736029Ha -567.99988eV -13098.645kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8372856Ha Electrostatic = -1.3128849Ha Exchange-correlation = 7.3775043Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4068591Ha ===================== Total DFT-D energy = -18979.0560130Ha Total Energy Binding E Time Iter Ef -18979.056013Ha -20.8736029Ha 9.7m 14 Df binding energy extrapolated to T=0K -20.8736029 Ha -567.99988 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 22 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343564 9.698968 9.334615 2 S 6.758274 9.610865 11.169862 3 Au 9.027136 11.301676 4.631168 4 S 7.982647 12.400200 2.733328 5 Au 9.528724 12.949394 7.013010 6 Au 11.866718 14.496514 7.618310 7 Au 6.818114 13.698829 6.445724 8 Au 7.688557 8.122448 6.936736 9 Au 5.143352 9.357465 7.413341 10 Au 8.403132 5.391017 6.397335 11 Au 12.300020 11.870887 7.072631 12 Au 13.540298 10.575531 9.155873 13 Au 11.370451 13.409889 4.994925 14 Au 14.808829 10.945223 6.590542 15 Au 7.211332 11.060680 6.960232 16 S 3.588697 7.713928 8.217010 17 S 16.786026 9.885547 5.746817 18 Au 12.793262 8.947211 7.038799 19 Au 10.510749 11.503905 9.394525 20 S 11.195086 12.855491 11.292653 21 Au 11.655303 10.262821 4.666503 22 S 13.178393 10.703339 2.829419 23 Au 12.945225 6.126194 7.556303 24 S 10.702140 14.937579 3.231771 25 S 11.220160 16.641469 8.474614 26 Au 10.461683 7.064495 6.985290 27 S 15.106739 5.570252 8.434105 28 Au 12.303771 7.190359 4.955707 29 S 14.004530 7.050088 3.223873 30 S 14.857032 9.558194 10.923094 31 Au 8.672355 6.577162 9.014380 32 S 7.119836 5.905402 10.754627 33 S 6.513501 4.217730 5.499834 34 S 6.763528 15.944599 5.603416 35 Au 10.997815 8.724017 9.367471 36 S 11.788333 7.414235 11.253684 37 Au 9.443334 8.508225 4.604885 38 S 9.108699 7.016613 2.722144 39 Au 7.657133 12.786981 9.048990 40 Au 6.451920 9.468570 4.850358 41 S 5.536780 8.118468 3.056171 42 S 7.814274 14.414087 10.845989 43 Au 5.371713 6.789085 9.446029 44 Au 5.993843 6.191480 4.324838 45 Au 9.481387 15.527939 9.612630 46 Au 8.759347 15.448157 4.455810 47 Au 15.002115 7.592122 9.639172 48 Au 15.384184 8.438773 4.529633 49 Au 10.330644 5.321430 3.788589 50 S 11.628788 3.572772 4.691390 51 Au 11.011278 3.751352 6.957682 52 Au 11.164281 5.433533 10.161860 53 S 10.475079 3.389106 9.222496 54 Au 14.006941 12.606983 3.926503 55 S 14.827025 14.598530 4.878199 56 Au 14.921983 13.994188 7.152085 57 Au 13.261982 13.307391 10.279424 58 S 15.421794 13.735964 9.442100 59 Au 5.884562 12.166523 3.757528 60 S 3.705267 11.871836 4.599122 61 Au 4.087511 12.262387 6.890758 62 Au 5.381770 11.170787 10.079317 63 S 3.965652 12.821394 9.175546 64 Au 9.994736 10.002283 6.999695 65 C 3.723596 8.377384 3.205482 66 C 7.113325 3.078406 4.188328 67 C 2.542691 8.501124 9.507289 68 C 6.999452 4.085565 10.532556 69 C 2.252968 12.360142 9.658953 70 C 2.718060 13.318662 4.045895 71 C 7.984247 11.104099 1.427578 72 C 7.588899 10.587216 12.489241 73 C 6.295660 15.425892 10.624677 74 C 12.380692 17.107904 9.821898 75 C 11.821720 16.375887 3.466878 76 C 5.496227 16.039701 4.276969 77 C 12.078820 11.387616 1.523125 78 C 16.589864 14.729999 4.376079 79 C 15.871969 15.430485 9.993492 80 C 11.590939 11.607504 12.584491 81 C 16.498180 10.366554 10.753539 82 C 14.897790 4.282227 9.727324 83 C 14.687329 5.357022 3.429708 84 C 17.530001 10.964650 4.459620 85 C 10.268308 7.676074 1.454316 86 C 10.848649 2.004975 4.133146 87 C 11.684221 2.121177 9.776657 88 C 10.478148 7.649780 12.522769 89 H 3.223616 7.596449 2.618930 90 H 3.498326 9.367537 2.790642 91 H 3.399665 8.337929 4.251121 92 H 6.255804 2.790548 3.566832 93 H 7.521450 2.190744 4.686858 94 H 7.883233 3.556244 3.570810 95 H 3.140382 9.152001 10.156647 96 H 2.071507 7.706524 10.099789 97 H 1.768361 9.085310 8.993838 98 H 7.911529 3.639923 10.947930 99 H 6.912455 3.818467 9.473744 100 H 6.119866 3.735948 11.087739 101 H 2.181651 12.431443 10.751729 102 H 2.002332 11.348091 9.331635 103 H 1.574322 13.086050 9.193597 104 H 1.713441 13.210427 4.473980 105 H 2.662139 13.285491 2.950710 106 H 3.165745 14.260998 4.372420 107 H 7.648285 10.138068 1.819795 108 H 9.012469 11.025638 1.055269 109 H 7.320924 11.436300 0.619747 110 H 7.979657 11.535560 12.103982 111 H 8.409371 9.969182 12.873198 112 H 6.859475 10.775069 13.287268 113 H 6.414155 16.345346 11.211488 114 H 5.449583 14.839221 11.003074 115 H 6.128592 15.667955 9.569177 116 H 11.894211 17.869733 10.444277 117 H 13.275545 17.533346 9.350461 118 H 12.649127 16.237404 10.432457 119 H 11.906941 16.648508 4.524488 120 H 11.419192 17.215691 2.886271 121 H 12.807545 16.088071 3.082932 122 H 4.517954 16.135766 4.765268 123 H 5.518948 15.145827 3.641747 124 H 5.697645 16.934742 3.674631 125 H 11.517106 10.544432 1.103298 126 H 12.711751 11.838174 0.748425 127 H 11.390881 12.136830 1.929504 128 H 16.621977 14.845772 3.285221 129 H 17.159370 13.847049 4.677068 130 H 17.003911 15.625424 4.856405 131 H 15.132700 16.166865 9.668312 132 H 16.852446 15.665104 9.560177 133 H 15.938786 15.420743 11.088621 134 H 10.634846 11.207441 12.943311 135 H 12.111642 12.119366 13.403183 136 H 12.213450 10.797467 12.188431 137 H 16.406988 11.383298 11.153370 138 H 16.814310 10.411215 9.705683 139 H 17.218398 9.787814 11.345709 140 H 14.809008 3.315018 9.216270 141 H 14.007795 4.472271 10.339034 142 H 15.795563 4.284455 10.358564 143 H 14.838622 5.110633 4.486569 144 H 15.640731 5.311655 2.888429 145 H 13.968226 4.655645 2.990237 146 H 18.106178 11.743076 4.976009 147 H 16.759364 11.420179 3.825691 148 H 18.205513 10.351324 3.849576 149 H 11.258739 7.873322 1.879660 150 H 9.827039 8.604119 1.071131 151 H 10.344981 6.938383 0.645596 152 H 9.793684 1.961808 4.415167 153 H 11.398096 1.180962 4.604887 154 H 10.951294 1.946696 3.042254 155 H 12.706097 2.387279 9.493726 156 H 11.399663 1.170677 9.307506 157 H 11.605030 2.036590 10.867908 158 H 10.595533 8.664321 12.921609 159 H 10.644785 6.915800 13.321148 160 H 9.476727 7.522953 12.097084 ---------------------------------------------------------------------- Energy is -20.873602944 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437313 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -18979.0560130 -0.0000205 0.000516 0.003964 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649220Ha -20.4668095Ha 1.55E-02 9.8m 1 Ef -18978.641443Ha -20.4590329Ha 1.21E-02 9.8m 2 Ef -18978.649911Ha -20.4675008Ha 2.42E-03 9.8m 3 Ef -18978.649290Ha -20.4668803Ha 1.16E-03 9.8m 4 Ef -18978.649210Ha -20.4668001Ha 8.26E-04 9.9m 5 Ef -18978.649171Ha -20.4667613Ha 5.53E-04 9.9m 6 Ef -18978.649168Ha -20.4667577Ha 9.03E-05 9.9m 7 Ef -18978.649187Ha -20.4667769Ha 3.90E-05 9.9m 8 Ef -18978.649191Ha -20.4667812Ha 1.72E-05 9.9m 9 Ef -18978.649192Ha -20.4667823Ha 1.05E-05 10.0m 10 Ef -18978.649194Ha -20.4667838Ha 4.49E-06 10.0m 11 Ef -18978.649195Ha -20.4667846Ha 1.91E-06 10.0m 12 Ef -18978.649195Ha -20.4667850Ha 9.19E-07 10.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16042Ha -4.365eV Energy of Lowest Unoccupied Molecular Orbital: -0.11679Ha -3.178eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.767409 18.329549 17.638886 0.000225 -0.000200 0.000086 df S 12.770536 18.164061 21.109182 -0.000193 -0.000049 0.000172 df Au 17.057306 21.355116 8.751250 0.000202 -0.000051 -0.000070 df S 15.084451 23.431818 5.163325 -0.000115 0.000144 0.000070 df Au 18.006540 24.469551 13.252406 0.000021 0.000249 -0.000093 df Au 22.424942 27.393541 14.396656 0.000257 -0.000243 -0.000152 df Au 12.884208 25.887264 12.182034 -0.000171 -0.000200 0.000036 df Au 14.528509 15.349433 13.108513 -0.000092 -0.000083 -0.000004 df Au 9.720150 17.683201 14.009726 -0.000083 0.000137 -0.000102 df Au 15.879773 10.187850 12.090527 0.000267 -0.000076 0.000142 df Au 23.243373 22.432351 13.366165 0.000125 0.000133 -0.000023 df Au 25.588409 19.984173 17.301206 -0.000352 0.000185 -0.000066 df Au 21.486890 25.341567 9.441315 0.000150 -0.000207 0.000132 df Au 27.983992 20.682464 12.455509 0.000136 0.000332 0.000199 df Au 13.627857 20.901886 13.152753 -0.000208 0.000054 0.000036 df S 6.781398 14.576596 15.528892 0.000017 -0.000302 -0.000085 df S 31.721873 18.681214 10.858742 -0.000003 -0.000156 0.000011 df Au 24.174420 16.907806 13.301517 0.000282 -0.000014 -0.000007 df Au 19.863583 21.738424 17.753445 -0.000064 -0.000129 0.000105 df S 21.157326 24.292147 21.341544 0.000009 0.000142 -0.000104 df Au 22.023985 19.396161 8.818649 -0.000247 -0.000045 -0.000118 df S 24.902723 20.228141 5.344678 0.000157 0.000044 -0.000089 df Au 24.462231 11.577704 14.278303 -0.000231 -0.000142 -0.000112 df S 20.225096 28.229635 6.107387 -0.000123 -0.000013 -0.000054 df S 21.203417 31.448758 16.015847 -0.000107 0.000158 0.000011 df Au 19.769357 13.350835 13.200878 0.000067 -0.000156 -0.000116 df S 28.548884 10.525166 15.939159 0.000302 -0.000041 0.000095 df Au 23.250074 13.588102 9.365360 -0.000203 0.000112 0.000241 df S 26.465859 13.321083 6.092097 0.000127 -0.000007 -0.000099 df S 28.078380 18.062094 20.642136 -0.000094 -0.000169 0.000081 df Au 16.388501 12.428353 17.034273 0.000073 0.000158 -0.000173 df S 13.453798 11.157372 20.323875 -0.000057 -0.000004 0.000072 df S 12.308388 7.968906 10.392231 -0.000325 -0.000011 -0.000028 df S 12.780360 30.131978 10.586812 0.000087 0.000267 -0.000006 df Au 20.781058 16.486386 17.702757 0.000002 0.000083 0.000040 df S 22.275017 14.010415 21.268293 0.000082 -0.000132 0.000013 df Au 17.846956 16.078095 8.702604 -0.000205 0.000233 -0.000060 df S 17.214783 13.257589 5.143273 0.000001 -0.000336 0.000103 df Au 14.470161 24.164248 17.099687 0.000015 -0.000117 -0.000086 df Au 12.191682 17.893706 9.167021 0.000178 -0.000062 0.000159 df S 10.461337 15.340913 5.775615 0.000047 -0.000070 -0.000073 df S 14.766111 27.240329 20.496327 0.000142 -0.000015 0.000075 df Au 10.151768 12.829903 17.849931 -0.000218 -0.000022 0.000044 df Au 11.327190 11.700474 8.173861 -0.000082 -0.000133 -0.000026 df Au 17.917424 29.343144 18.164930 0.000035 0.000196 0.000017 df Au 16.552910 29.192715 8.420119 0.000008 0.000113 0.000013 df Au 28.349448 14.347556 18.214098 0.000152 -0.000072 0.000024 df Au 29.070949 15.947768 8.560370 0.000144 0.000024 -0.000007 df Au 19.522684 10.055364 7.158356 -0.000122 0.000336 -0.000034 df S 21.974934 6.749224 8.864522 0.000086 -0.000176 0.000105 df Au 20.809514 7.088390 13.147396 0.000062 0.000175 -0.000014 df Au 21.096708 10.268485 19.202511 -0.000075 0.000094 -0.000055 df S 19.796907 6.403872 17.428146 -0.000109 0.000046 0.000054 df Au 26.469338 23.823907 7.420085 -0.000084 0.000013 0.000045 df S 28.021347 27.586066 9.218459 -0.000238 0.000051 0.000019 df Au 28.198737 26.444957 13.515620 -0.000067 -0.000092 -0.000005 df Au 25.062064 25.146835 19.425904 -0.000077 -0.000079 -0.000061 df S 29.143110 25.959476 17.843939 0.000086 -0.000012 0.000033 df Au 11.120172 22.991501 7.099791 0.000188 -0.000086 0.000013 df S 7.000993 22.437404 8.690739 -0.000056 0.000008 0.000025 df Au 7.724092 23.173306 13.021896 0.000027 0.000054 -0.000019 df Au 10.169937 21.111627 19.047630 0.000169 0.000012 -0.000114 df S 7.492966 24.228753 17.339534 0.000152 0.000069 -0.000008 df Au 18.887051 18.901183 13.227204 0.000066 0.000099 -0.000020 df C 7.035498 15.831642 6.057156 -0.000294 0.000056 0.000048 df C 13.443019 5.815879 7.914893 0.000140 -0.000272 -0.000303 df C 4.803973 16.065012 17.965709 -0.000075 0.000200 0.000273 df C 13.227746 7.719068 19.904052 -0.000017 -0.000194 -0.000036 df C 4.257140 23.357661 18.253394 -0.000310 -0.000196 0.000096 df C 5.136372 25.170536 7.644772 -0.000124 0.000087 -0.000028 df C 15.086878 20.983659 2.695261 0.000162 -0.000339 -0.000227 df C 14.339569 20.007166 23.603266 0.000328 0.000194 0.000204 df C 11.895696 29.150789 20.078186 -0.000212 0.000220 -0.000043 df C 23.397261 32.329885 18.560475 0.000265 0.000014 0.000247 df C 22.341387 30.946641 6.551800 0.000273 0.000266 0.000026 df C 10.384430 30.310169 8.081821 -0.000259 0.000092 -0.000246 df C 22.826527 21.520525 2.875097 -0.000398 0.000045 -0.000161 df C 31.351879 27.835489 8.268899 0.000291 0.000061 -0.000102 df C 29.994093 29.160381 18.885976 0.000005 0.000239 0.000040 df C 21.904692 21.935372 23.783905 0.000020 -0.000380 0.000272 df C 31.178503 19.591452 20.320993 0.000364 0.000180 -0.000037 df C 28.152894 8.090702 18.381700 -0.000164 -0.000215 0.000203 df C 27.754760 10.121996 6.481344 0.000054 -0.000329 0.000034 df C 33.127114 20.721794 8.427497 0.000176 0.000175 -0.000279 df C 19.404115 14.504300 2.745985 0.000310 0.000349 -0.000298 df C 20.500821 3.787764 7.809886 -0.000110 -0.000216 -0.000090 df C 22.080529 4.007706 18.475818 0.000203 -0.000116 0.000073 df C 19.800521 14.455335 23.667191 -0.000271 0.000189 0.000163 df H 6.089288 14.355743 4.949879 0.000165 -0.000058 -0.000089 df H 6.610957 17.702434 5.271113 0.000017 0.000014 0.000076 df H 6.423832 15.758139 8.033504 -0.000025 -0.000051 -0.000054 df H 11.822521 5.270237 6.741043 -0.000026 0.000196 0.000066 df H 14.215021 4.138712 8.857542 -0.000095 0.000092 0.000024 df H 14.896723 6.719496 6.746509 -0.000045 0.000054 0.000042 df H 5.933174 17.294734 19.193877 0.000100 -0.000031 -0.000079 df H 3.912191 14.563921 19.085100 0.000098 -0.000103 0.000028 df H 3.341328 17.169085 16.994185 -0.000060 0.000010 -0.000019 df H 14.951433 6.877544 20.689921 -0.000073 0.000120 -0.000070 df H 13.063358 7.214611 17.903060 -0.000034 0.000075 0.000102 df H 11.565711 7.056444 20.952197 -0.000033 0.000111 0.000013 df H 4.122535 23.491956 20.318630 -0.000044 0.000003 0.000004 df H 3.782435 21.445202 17.634947 -0.000020 0.000025 0.000006 df H 2.974759 24.729756 17.374202 0.000041 0.000016 -0.000052 df H 3.237502 24.966129 8.452762 0.000086 -0.000091 0.000066 df H 5.031153 25.108151 5.575083 -0.000028 -0.000111 0.000091 df H 5.981164 26.951741 8.262067 -0.000080 -0.000137 0.000005 df H 14.451258 19.158493 3.437144 0.000089 0.000010 -0.000054 df H 17.029936 20.834652 1.990948 0.000090 -0.000026 0.000081 df H 13.833324 21.611300 1.168451 0.000016 0.000209 0.000198 df H 15.076063 21.800369 22.875545 0.000060 -0.000220 -0.000007 df H 15.890608 18.839551 24.328915 0.000006 -0.000001 -0.000091 df H 12.961265 20.361228 25.111650 -0.000003 0.000009 -0.000100 df H 12.118379 30.888754 21.187070 0.000154 -0.000116 -0.000024 df H 10.297672 28.040902 20.793725 -0.000009 -0.000015 0.000010 df H 11.579499 29.608831 18.083601 -0.000032 -0.000006 -0.000030 df H 22.477774 33.769082 19.736930 -0.000111 -0.000081 -0.000066 df H 25.087594 33.135397 17.669037 -0.000107 -0.000071 -0.000036 df H 23.905074 30.685083 19.714753 -0.000152 0.000015 -0.000069 df H 22.501680 31.461611 8.550692 0.000012 0.000036 -0.000098 df H 21.580935 32.534066 5.454893 -0.000155 -0.000133 -0.000061 df H 24.204426 30.402529 5.825602 -0.000115 -0.000007 0.000017 df H 8.536217 30.492210 9.005873 0.000058 0.000017 0.000026 df H 10.427412 28.620770 6.881532 0.000075 0.000038 0.000039 df H 10.763756 32.001362 6.942644 0.000188 -0.000032 0.000179 df H 21.765559 19.926859 2.080967 -0.000117 -0.000005 0.000119 df H 24.022201 22.372634 1.411075 0.000106 -0.000103 0.000197 df H 21.526436 22.936301 3.643279 0.000012 -0.000130 -0.000030 df H 31.412128 28.054956 6.207315 -0.000020 0.000003 -0.000009 df H 32.429066 26.167157 8.837019 -0.000071 0.000038 0.000044 df H 32.134107 29.527924 9.176613 -0.000067 0.000026 0.000030 df H 28.597443 30.552442 18.271642 0.000158 -0.000223 0.000036 df H 31.847131 29.604077 18.067672 -0.000118 -0.000116 -0.000035 df H 30.120023 29.142109 20.955476 0.000028 0.000024 -0.000086 df H 20.097715 21.179264 24.462051 -0.000018 -0.000087 -0.000071 df H 22.888420 22.902655 25.331465 -0.000035 0.000145 -0.000243 df H 23.081791 20.404925 23.035653 -0.000130 -0.000057 0.000021 df H 31.005000 21.513009 21.076663 -0.000082 -0.000063 0.000047 df H 31.775876 19.675525 18.340573 0.000039 0.000020 0.000047 df H 32.540441 18.498561 21.440012 -0.000251 -0.000154 0.000045 df H 27.985808 6.263153 17.414896 -0.000003 0.000077 0.000046 df H 26.471224 8.450087 19.538242 0.000091 0.000026 -0.000051 df H 29.849073 8.093875 19.575041 -0.000013 0.000211 -0.000117 df H 28.039731 9.655287 8.478488 0.000068 -0.000078 -0.000108 df H 29.557211 10.035852 5.459822 -0.000178 0.000228 -0.000041 df H 26.395972 8.797250 5.649172 0.000064 0.000034 0.000030 df H 34.217431 22.191739 9.403852 -0.000020 0.000014 0.000090 df H 31.670699 21.583105 7.229594 -0.000014 -0.000045 -0.000072 df H 34.403401 19.562500 7.274434 -0.000065 -0.000144 0.000144 df H 21.276402 14.876291 3.549211 0.000009 0.000129 -0.000010 df H 18.569562 16.258257 2.021885 0.000032 0.000135 0.000027 df H 19.548794 13.110182 1.217500 -0.000089 -0.000038 0.000167 df H 18.507072 3.706608 8.342204 0.000205 0.000048 -0.000049 df H 21.538340 2.229947 8.701140 -0.000014 0.000196 -0.000039 df H 20.695038 3.677228 5.748474 -0.000052 -0.000020 0.000084 df H 24.011796 4.509870 17.940921 -0.000069 -0.000075 0.000019 df H 21.542253 2.211326 17.589858 -0.000029 0.000002 -0.000077 df H 21.931505 3.847678 20.538103 -0.000027 -0.000029 -0.000025 df H 20.022295 16.372762 24.421156 -0.000084 0.000066 -0.000034 df H 20.115291 13.068654 25.176407 0.000191 -0.000052 -0.000217 df H 17.908168 14.214427 22.862598 0.000060 0.000108 0.000031 df binding energy -20.8736218Ha -568.00039eV -13098.657kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8291696Ha Electrostatic = -1.3204373Ha Exchange-correlation = 7.3768996Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4068368Ha ===================== Total DFT-D energy = -18979.0560319Ha Total Energy Binding E Time Iter Ef -18979.056032Ha -20.8736218Ha 10.1m 14 Df binding energy extrapolated to T=0K -20.8736218 Ha -568.00039 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 23 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343754 9.699580 9.334096 2 S 6.757877 9.612007 11.170498 3 Au 9.026338 11.300641 4.630962 4 S 7.982348 12.399584 2.732314 5 Au 9.528651 12.948729 7.012872 6 Au 11.866768 14.496038 7.618382 7 Au 6.818029 13.698950 6.446455 8 Au 7.688156 8.122570 6.936726 9 Au 5.143682 9.357547 7.413628 10 Au 8.403214 5.391178 6.398031 11 Au 12.299863 11.870689 7.073070 12 Au 13.540803 10.575169 9.155404 13 Au 11.370372 13.410180 4.996129 14 Au 14.808491 10.944688 6.591171 15 Au 7.211552 11.060802 6.960137 16 S 3.588561 7.713602 8.217536 17 S 16.786492 9.885673 5.746199 18 Au 12.792552 8.947225 7.038859 19 Au 10.511356 11.503478 9.394719 20 S 11.195975 12.854851 11.293459 21 Au 11.654591 10.264006 4.666628 22 S 13.177954 10.704271 2.828282 23 Au 12.944855 6.126657 7.555752 24 S 10.702660 14.938480 3.231890 25 S 11.220365 16.641966 8.475221 26 Au 10.461493 7.064958 6.985604 27 S 15.107419 5.569678 8.434640 28 Au 12.303409 7.190514 4.955935 29 S 14.005130 7.049214 3.223799 30 S 14.858439 9.558048 10.923348 31 Au 8.672421 6.576801 9.014149 32 S 7.119443 5.904227 10.754932 33 S 6.513318 4.216963 5.499332 34 S 6.763075 15.945156 5.602300 35 Au 10.996862 8.724220 9.367896 36 S 11.787431 7.413992 11.254696 37 Au 9.444203 8.508162 4.605220 38 S 9.109671 7.015614 2.721703 39 Au 7.657279 12.787169 9.048765 40 Au 6.451561 9.468941 4.850978 41 S 5.535901 8.118061 3.056324 42 S 7.813890 14.414961 10.846189 43 Au 5.372084 6.789292 9.445777 44 Au 5.994091 6.191624 4.325421 45 Au 9.481492 15.527723 9.612467 46 Au 8.759423 15.448119 4.455735 47 Au 15.001882 7.592400 9.638486 48 Au 15.383684 8.439195 4.529952 49 Au 10.330959 5.321070 3.788039 50 S 11.628634 3.571536 4.690903 51 Au 11.011921 3.751015 6.957302 52 Au 11.163897 5.433848 10.161531 53 S 10.476072 3.388783 9.222578 54 Au 14.006971 12.607069 3.926540 55 S 14.828258 14.597918 4.878198 56 Au 14.922129 13.994069 7.152158 57 Au 13.262273 13.307132 10.279746 58 S 15.421870 13.737163 9.442606 59 Au 5.884542 12.166578 3.757047 60 S 3.704766 11.873363 4.598941 61 Au 4.087413 12.262785 6.890891 62 Au 5.381699 11.171792 10.079572 63 S 3.965107 12.821304 9.175686 64 Au 9.994597 10.002075 6.999535 65 C 3.723025 8.377744 3.205309 66 C 7.113740 3.077630 4.188381 67 C 2.542153 8.501238 9.507044 68 C 6.999822 4.084755 10.532771 69 C 2.252781 12.360342 9.659280 70 C 2.718051 13.319674 4.045439 71 C 7.983632 11.104074 1.426270 72 C 7.588173 10.587336 12.490310 73 C 6.294931 15.425933 10.624919 74 C 12.381297 17.108238 9.821780 75 C 11.822553 16.376257 3.467063 76 C 5.495204 16.039451 4.276715 77 C 12.079278 11.388171 1.521436 78 C 16.590700 14.729906 4.375713 79 C 15.872191 15.431009 9.994028 80 C 11.591464 11.607699 12.585900 81 C 16.498953 10.367350 10.753406 82 C 14.897870 4.281415 9.727177 83 C 14.687187 5.356329 3.429779 84 C 17.530114 10.965501 4.459639 85 C 10.268215 7.675345 1.453113 86 C 10.848567 2.004398 4.132814 87 C 11.684513 2.120787 9.776982 88 C 10.477984 7.649434 12.524138 89 H 3.222313 7.596732 2.619363 90 H 3.498368 9.367725 2.789353 91 H 3.399345 8.338848 4.251147 92 H 6.256209 2.788889 3.567206 93 H 7.522265 2.190112 4.687209 94 H 7.883006 3.555804 3.570099 95 H 3.139700 9.151979 10.156962 96 H 2.070242 7.706895 10.099400 97 H 1.768154 9.085489 8.992936 98 H 7.911958 3.639440 10.948635 99 H 6.912831 3.817808 9.473891 100 H 6.120311 3.734110 11.087425 101 H 2.181552 12.431408 10.752156 102 H 2.001578 11.348312 9.332012 103 H 1.574175 13.086423 9.194032 104 H 1.713212 13.211507 4.473009 105 H 2.662371 13.286661 2.950207 106 H 3.165096 14.262247 4.372098 107 H 7.647276 10.138238 1.818858 108 H 9.011854 11.025223 1.053564 109 H 7.320280 11.436207 0.618318 110 H 7.977909 11.536259 12.105217 111 H 8.408948 9.969461 12.874307 112 H 6.858806 10.774698 13.288513 113 H 6.412770 16.345625 11.211715 114 H 5.449293 14.838606 11.003565 115 H 6.127607 15.668319 9.569430 116 H 11.894726 17.869829 10.444333 117 H 13.275783 17.534497 9.350052 118 H 12.650020 16.237847 10.432598 119 H 11.907376 16.648767 4.524831 120 H 11.420139 17.216286 2.886605 121 H 12.808430 16.088325 3.082776 122 H 4.517172 16.135782 4.765703 123 H 5.517949 15.145459 3.641550 124 H 5.695935 16.934391 3.673889 125 H 11.517838 10.544840 1.101200 126 H 12.712001 11.839088 0.746709 127 H 11.391299 12.137368 1.927940 128 H 16.622582 14.846044 3.284769 129 H 17.160723 13.847063 4.676349 130 H 17.004637 15.625505 4.856055 131 H 15.133115 16.167656 9.668937 132 H 16.852776 15.665803 9.561000 133 H 15.938830 15.421340 11.089160 134 H 10.635253 11.207584 12.944760 135 H 12.112030 12.119563 13.404834 136 H 12.214358 10.797821 12.189943 137 H 16.407139 11.384194 11.153289 138 H 16.815069 10.411839 9.705414 139 H 17.219660 9.789017 11.345566 140 H 14.809452 3.314318 9.215566 141 H 14.007968 4.471593 10.339192 142 H 15.795449 4.283094 10.358665 143 H 14.837987 5.109358 4.486622 144 H 15.641003 5.310744 2.889213 145 H 13.968147 4.655304 2.989413 146 H 18.107085 11.743363 4.976304 147 H 16.759412 11.421288 3.825736 148 H 18.205496 10.352029 3.849465 149 H 11.258987 7.872194 1.878162 150 H 9.826589 8.603499 1.069935 151 H 10.344776 6.937609 0.644273 152 H 9.793521 1.961453 4.414504 153 H 11.397599 1.180037 4.604445 154 H 10.951342 1.945905 3.041962 155 H 12.706495 2.386520 9.493927 156 H 11.399669 1.170183 9.308152 157 H 11.605653 2.036104 10.868296 158 H 10.595342 8.664092 12.923119 159 H 10.644554 6.915634 13.322781 160 H 9.476594 7.521951 12.098366 ---------------------------------------------------------------------- Energy is -20.873621805 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -18979.0560319 -0.0000189 0.000398 0.002859 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649252Ha -20.4668422Ha 1.55E-02 10.2m 1 Ef -18978.641482Ha -20.4590722Ha 1.21E-02 10.2m 2 Ef -18978.649952Ha -20.4675415Ha 2.43E-03 10.2m 3 Ef -18978.649327Ha -20.4669168Ha 1.16E-03 10.2m 4 Ef -18978.649246Ha -20.4668364Ha 8.28E-04 10.3m 5 Ef -18978.649208Ha -20.4667975Ha 5.55E-04 10.3m 6 Ef -18978.649204Ha -20.4667938Ha 9.02E-05 10.3m 7 Ef -18978.649223Ha -20.4668131Ha 3.90E-05 10.3m 8 Ef -18978.649227Ha -20.4668174Ha 1.72E-05 10.4m 9 Ef -18978.649229Ha -20.4668185Ha 1.05E-05 10.4m 10 Ef -18978.649230Ha -20.4668199Ha 4.69E-06 10.4m 11 Ef -18978.649231Ha -20.4668208Ha 1.93E-06 10.4m 12 Ef -18978.649231Ha -20.4668212Ha 9.20E-07 10.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16046Ha -4.366eV Energy of Lowest Unoccupied Molecular Orbital: -0.11681Ha -3.179eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.767256 18.330585 17.638170 0.000288 -0.000195 -0.000002 df S 12.770421 18.165592 21.109827 -0.000141 0.000072 0.000294 df Au 17.055959 21.353870 8.751004 0.000204 -0.000093 -0.000016 df S 15.084189 23.430742 5.161848 -0.000113 0.000013 -0.000049 df Au 18.006402 24.468374 13.252354 0.000026 0.000219 -0.000104 df Au 22.424883 27.393353 14.396928 0.000265 -0.000279 -0.000187 df Au 12.884114 25.887826 12.182982 -0.000168 -0.000234 0.000092 df Au 14.528077 15.349655 13.108527 -0.000112 -0.000043 -0.000013 df Au 9.720530 17.683246 14.010165 -0.000040 0.000138 -0.000122 df Au 15.879462 10.187846 12.091328 0.000276 -0.000061 0.000184 df Au 23.242976 22.431880 13.366775 0.000100 0.000108 -0.000008 df Au 25.589334 19.983350 17.300696 -0.000364 0.000180 -0.000157 df Au 21.486343 25.342266 9.442618 0.000115 -0.000216 0.000225 df Au 27.983763 20.681388 12.456178 0.000094 0.000317 0.000243 df Au 13.628406 20.901955 13.152605 -0.000161 0.000024 0.000013 df S 6.781121 14.576586 15.529731 -0.000081 -0.000280 0.000033 df S 31.722488 18.681681 10.857865 0.000100 -0.000104 -0.000118 df Au 24.173147 16.907832 13.301609 0.000253 -0.000012 -0.000003 df Au 19.864498 21.738072 17.753599 -0.000058 -0.000165 0.000057 df S 21.158466 24.291032 21.342810 0.000079 0.000002 0.000002 df Au 22.023462 19.397825 8.818889 -0.000293 -0.000046 -0.000035 df S 24.901839 20.229319 5.343268 0.000050 0.000121 -0.000208 df Au 24.462217 11.578232 14.277662 -0.000299 -0.000093 -0.000168 df S 20.226048 28.230801 6.107708 -0.000036 0.000138 -0.000052 df S 21.203920 31.449209 16.016664 -0.000034 0.000253 0.000135 df Au 19.769012 13.351677 13.201412 0.000066 -0.000100 -0.000093 df S 28.549330 10.524397 15.939727 0.000357 -0.000157 0.000201 df Au 23.249823 13.588390 9.365364 -0.000215 0.000130 0.000289 df S 26.466489 13.319890 6.092130 0.000204 -0.000172 -0.000124 df S 28.080375 18.062214 20.642295 0.000084 -0.000133 0.000102 df Au 16.388419 12.427872 17.034234 0.000115 0.000152 -0.000212 df S 13.453477 11.155781 20.324091 -0.000084 -0.000164 0.000071 df S 12.308642 7.967847 10.391581 -0.000311 -0.000133 -0.000147 df S 12.779563 30.132355 10.585316 -0.000023 0.000312 -0.000137 df Au 20.779855 16.486483 17.703343 -0.000040 0.000130 -0.000013 df S 22.273650 14.010323 21.269641 -0.000046 -0.000113 0.000126 df Au 17.848316 16.077590 8.703016 -0.000173 0.000287 0.000023 df S 17.216103 13.256854 5.142539 0.000136 -0.000322 -0.000014 df Au 14.470489 24.164640 17.099565 0.000028 -0.000134 -0.000142 df Au 12.191094 17.894085 9.167537 0.000194 -0.000034 0.000234 df S 10.460090 15.340586 5.776009 -0.000113 -0.000082 -0.000066 df S 14.765349 27.241460 20.496440 0.000034 0.000093 0.000078 df Au 10.152532 12.830210 17.849538 -0.000195 0.000021 0.000006 df Au 11.327621 11.700853 8.174651 -0.000058 -0.000079 -0.000014 df Au 17.917504 29.342596 18.164708 0.000026 0.000147 0.000003 df Au 16.553008 29.192524 8.420014 0.000022 0.000086 0.000037 df Au 28.348935 14.348033 18.213170 0.000105 -0.000033 -0.000012 df Au 29.070101 15.948301 8.560809 0.000118 0.000057 0.000033 df Au 19.523263 10.054452 7.157695 -0.000134 0.000339 -0.000027 df S 21.974627 6.747732 8.863762 -0.000000 -0.000309 0.000039 df Au 20.810282 7.087752 13.146927 0.000064 0.000193 -0.000035 df Au 21.096291 10.268767 19.202105 -0.000099 0.000097 -0.000105 df S 19.798381 6.403327 17.428168 0.000014 -0.000045 0.000113 df Au 26.469480 23.824022 7.420119 -0.000066 0.000023 0.000087 df S 28.023351 27.585213 9.218438 -0.000058 0.000034 -0.000008 df Au 28.198986 26.444907 13.515698 -0.000106 -0.000108 -0.000046 df Au 25.062541 25.146596 19.426384 -0.000086 -0.000081 -0.000079 df S 29.143175 25.961101 17.844569 0.000105 0.000154 0.000106 df Au 11.119911 22.991671 7.099175 0.000188 -0.000091 0.000028 df S 7.000375 22.439460 8.690416 -0.000155 0.000139 -0.000023 df Au 7.723946 23.173752 13.022093 0.000051 0.000043 0.000021 df Au 10.169629 21.112949 19.048094 0.000145 0.000053 -0.000141 df S 7.491937 24.228607 17.339736 0.000001 -0.000011 0.000035 df Au 18.886823 18.900820 13.227042 0.000062 0.000075 -0.000031 df C 7.035086 15.832052 6.056878 -0.000111 0.000021 -0.000003 df C 13.443420 5.815153 7.915304 0.000067 -0.000103 -0.000128 df C 4.803395 16.064970 17.965097 -0.000038 0.000072 0.000095 df C 13.228260 7.718204 19.904369 -0.000025 0.000001 0.000016 df C 4.257224 23.358081 18.253730 -0.000100 -0.000066 0.000041 df C 5.136478 25.171816 7.644195 -0.000011 -0.000074 0.000019 df C 15.085906 20.983979 2.693791 0.000124 -0.000117 -0.000096 df C 14.338283 20.007148 23.604441 0.000150 0.000021 0.000106 df C 11.895014 29.150620 20.078572 -0.000083 0.000047 -0.000033 df C 23.397797 32.330283 18.560052 0.000099 -0.000007 0.000078 df C 22.342187 30.946814 6.552016 0.000103 0.000111 -0.000015 df C 10.383354 30.309750 8.081754 -0.000118 0.000037 -0.000085 df C 22.827531 21.521220 2.873053 -0.000170 -0.000037 -0.000080 df C 31.352666 27.835291 8.268527 0.000072 0.000047 -0.000042 df C 29.994346 29.160884 18.886646 0.000025 -0.000012 0.000013 df C 21.905373 21.936029 23.785484 -0.000036 -0.000174 0.000113 df C 31.179104 19.592283 20.320858 0.000141 0.000089 -0.000002 df C 28.153138 8.089877 18.381262 -0.000070 -0.000087 0.000070 df C 27.754501 10.121439 6.481401 -0.000014 -0.000110 0.000011 df C 33.127074 20.722703 8.427833 0.000063 0.000115 -0.000113 df C 19.403646 14.502952 2.744732 0.000136 0.000225 -0.000151 df C 20.500796 3.787200 7.809530 0.000010 -0.000017 -0.000029 df C 22.080722 4.007357 18.476167 0.000017 -0.000040 0.000016 df C 19.800578 14.454678 23.668817 -0.000075 0.000130 0.000062 df H 6.087347 14.356185 4.950561 0.000094 -0.000063 -0.000100 df H 6.611032 17.702626 5.269340 0.000005 0.000079 0.000003 df H 6.423505 15.759418 8.033534 -0.000022 -0.000094 0.000027 df H 11.823107 5.267841 6.741481 -0.000070 0.000146 0.000009 df H 14.216183 4.137825 8.857984 -0.000070 -0.000040 0.000075 df H 14.896430 6.718862 6.745557 0.000003 0.000108 -0.000040 df H 5.932129 17.294681 19.194336 0.000162 0.000028 0.000008 df H 3.910428 14.564527 19.084522 0.000077 -0.000091 0.000047 df H 3.341149 17.169281 16.992992 -0.000095 0.000014 -0.000035 df H 14.952061 6.876811 20.690913 -0.000007 0.000080 -0.000000 df H 13.063905 7.213699 17.903184 -0.000083 0.000074 0.000042 df H 11.566320 7.053854 20.951761 -0.000042 0.000050 0.000000 df H 4.122499 23.491918 20.319183 -0.000053 -0.000013 0.000063 df H 3.781500 21.445506 17.635436 -0.000052 -0.000054 -0.000012 df H 2.974575 24.730241 17.374821 0.000026 0.000026 -0.000070 df H 3.237108 24.967648 8.451419 0.000048 -0.000080 0.000076 df H 5.031523 25.109797 5.574317 -0.000042 -0.000103 0.000041 df H 5.980420 26.953514 8.261653 -0.000082 -0.000095 0.000018 df H 14.449830 19.158802 3.435999 0.000044 -0.000041 0.000006 df H 17.028998 20.834161 1.988644 0.000189 -0.000033 0.000012 df H 13.832439 21.610958 1.166364 -0.000003 0.000184 0.000122 df H 15.073641 21.801477 22.877170 0.000054 -0.000095 -0.000079 df H 15.889998 18.839897 24.330418 0.000090 -0.000085 -0.000007 df H 12.960336 20.360728 25.113432 0.000008 0.000038 -0.000058 df H 12.116351 30.889215 21.187369 0.000136 -0.000012 0.000008 df H 10.297337 28.040106 20.794354 -0.000037 -0.000045 0.000046 df H 11.578262 29.609294 18.084028 -0.000034 0.000039 -0.000076 df H 22.478566 33.769291 19.737080 -0.000103 -0.000072 -0.000051 df H 25.087986 33.136982 17.668519 -0.000015 0.000008 -0.000079 df H 23.906387 30.685683 19.714980 -0.000139 -0.000075 0.000025 df H 22.502211 31.461860 8.551202 -0.000021 0.000060 -0.000005 df H 21.582378 32.535029 5.455424 -0.000157 -0.000072 -0.000081 df H 24.205654 30.402867 5.825408 0.000023 -0.000034 -0.000065 df H 8.535160 30.492209 9.006449 -0.000028 0.000057 0.000071 df H 10.426041 28.620253 6.881260 0.000097 0.000001 -0.000012 df H 10.761292 32.000903 6.941493 0.000173 0.000038 0.000110 df H 21.766696 19.927402 2.078108 -0.000156 -0.000093 0.000055 df H 24.022445 22.373991 1.408576 0.000074 -0.000071 0.000124 df H 21.527052 22.937110 3.641273 -0.000021 -0.000049 0.000036 df H 31.412926 28.055306 6.206756 -0.000002 0.000020 -0.000081 df H 32.430886 26.167167 8.836020 -0.000038 -0.000011 0.000058 df H 32.135105 29.527970 9.176123 -0.000036 0.000084 0.000048 df H 28.597822 30.553701 18.272422 0.000073 -0.000142 0.000004 df H 31.847702 29.605098 18.068777 -0.000055 -0.000082 -0.000053 df H 30.120035 29.142830 20.956324 0.000029 0.000033 -0.000037 df H 20.098272 21.179584 24.463984 -0.000110 -0.000112 -0.000013 df H 22.888984 22.902769 25.333902 0.000010 0.000141 -0.000139 df H 23.083104 20.405529 23.037597 -0.000063 -0.000090 -0.000029 df H 31.005275 21.514210 21.076479 -0.000083 0.000043 0.000100 df H 31.776775 19.676301 18.340230 0.000075 0.000003 -0.000036 df H 32.542386 18.500350 21.439741 -0.000171 -0.000188 0.000077 df H 27.986411 6.262189 17.413902 0.000027 -0.000028 -0.000011 df H 26.471408 8.449168 19.538465 0.000009 0.000072 0.000051 df H 29.848934 8.091823 19.575314 -0.000017 0.000174 -0.000083 df H 28.038805 9.653740 8.478656 0.000098 -0.000100 -0.000043 df H 29.557759 10.034403 5.460918 -0.000116 0.000199 -0.000057 df H 26.395804 8.796808 5.648054 -0.000005 -0.000030 -0.000028 df H 34.218628 22.192072 9.404153 0.000055 0.000049 0.000107 df H 31.670784 21.584577 7.229792 -0.000067 -0.000032 -0.000130 df H 34.403413 19.563621 7.274148 -0.000006 -0.000177 0.000117 df H 21.276629 14.874618 3.547257 0.000096 0.000103 0.000035 df H 18.568916 16.257228 2.020340 -0.000036 0.000246 -0.000044 df H 19.548634 13.109197 1.215569 -0.000045 -0.000067 0.000089 df H 18.506643 3.706121 8.341392 0.000121 0.000052 -0.000027 df H 21.537726 2.228539 8.700624 0.000018 0.000119 -0.000022 df H 20.695176 3.676247 5.747964 -0.000043 -0.000032 0.000031 df H 24.012330 4.508955 17.941163 -0.000012 -0.000047 0.000005 df H 21.542288 2.210692 17.590788 -0.000027 -0.000016 -0.000062 df H 21.932356 3.847076 20.538624 -0.000006 -0.000060 0.000014 df H 20.022170 16.372362 24.423137 -0.000048 0.000159 0.000033 df H 20.114771 13.068461 25.178811 0.000150 -0.000058 -0.000152 df H 17.908009 14.212969 22.864229 -0.000006 0.000052 -0.000029 df binding energy -20.8736348Ha -568.00074eV -13098.665kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8231868Ha Electrostatic = -1.3261521Ha Exchange-correlation = 7.3765954Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4068136Ha ===================== Total DFT-D energy = -18979.0560448Ha Total Energy Binding E Time Iter Ef -18979.056045Ha -20.8736348Ha 10.6m 14 Df binding energy extrapolated to T=0K -20.8736348 Ha -568.00074 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 24 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343673 9.700128 9.333718 2 S 6.757816 9.612818 11.170839 3 Au 9.025625 11.299981 4.630832 4 S 7.982209 12.399015 2.731532 5 Au 9.528578 12.948106 7.012844 6 Au 11.866737 14.495938 7.618526 7 Au 6.817980 13.699247 6.446957 8 Au 7.687927 8.122688 6.936734 9 Au 5.143883 9.357571 7.413860 10 Au 8.403050 5.391176 6.398455 11 Au 12.299653 11.870440 7.073393 12 Au 13.541292 10.574733 9.155134 13 Au 11.370083 13.410549 4.996818 14 Au 14.808370 10.944119 6.591526 15 Au 7.211842 11.060838 6.960059 16 S 3.588415 7.713597 8.217980 17 S 16.786818 9.885920 5.745735 18 Au 12.791879 8.947239 7.038908 19 Au 10.511840 11.503292 9.394800 20 S 11.196578 12.854260 11.294129 21 Au 11.654314 10.264887 4.666755 22 S 13.177486 10.704894 2.827536 23 Au 12.944848 6.126937 7.555414 24 S 10.703164 14.939097 3.232060 25 S 11.220631 16.642205 8.475654 26 Au 10.461311 7.065403 6.985886 27 S 15.107655 5.569271 8.434940 28 Au 12.303276 7.190667 4.955937 29 S 14.005463 7.048582 3.223816 30 S 14.859494 9.558112 10.923432 31 Au 8.672378 6.576547 9.014128 32 S 7.119273 5.903385 10.755046 33 S 6.513453 4.216403 5.498988 34 S 6.762654 15.945356 5.601508 35 Au 10.996226 8.724271 9.368206 36 S 11.786708 7.413944 11.255409 37 Au 9.444922 8.507894 4.605438 38 S 9.110369 7.015225 2.721314 39 Au 7.657453 12.787377 9.048700 40 Au 6.451249 9.469142 4.851251 41 S 5.535241 8.117888 3.056532 42 S 7.813486 14.415560 10.846249 43 Au 5.372489 6.789455 9.445569 44 Au 5.994319 6.191825 4.325839 45 Au 9.481535 15.527433 9.612349 46 Au 8.759475 15.448018 4.455680 47 Au 15.001610 7.592652 9.637995 48 Au 15.383235 8.439477 4.530185 49 Au 10.331266 5.320587 3.787689 50 S 11.628472 3.570746 4.690501 51 Au 11.012327 3.750677 6.957054 52 Au 11.163677 5.433997 10.161316 53 S 10.476852 3.388495 9.222589 54 Au 14.007045 12.607130 3.926558 55 S 14.829319 14.597466 4.878188 56 Au 14.922261 13.994042 7.152199 57 Au 13.262526 13.307006 10.280000 58 S 15.421904 13.738023 9.442939 59 Au 5.884404 12.166668 3.756722 60 S 3.704439 11.874451 4.598770 61 Au 4.087336 12.263021 6.890995 62 Au 5.381536 11.172492 10.079817 63 S 3.964562 12.821227 9.175793 64 Au 9.994477 10.001883 6.999449 65 C 3.722807 8.377961 3.205162 66 C 7.113951 3.077246 4.188598 67 C 2.541847 8.501216 9.506720 68 C 7.000094 4.084298 10.532938 69 C 2.252826 12.360564 9.659458 70 C 2.718107 13.320351 4.045134 71 C 7.983118 11.104243 1.425493 72 C 7.587493 10.587327 12.490932 73 C 6.294570 15.425844 10.625123 74 C 12.381581 17.108449 9.821557 75 C 11.822976 16.376349 3.467178 76 C 5.494634 16.039229 4.276680 77 C 12.079809 11.388539 1.520354 78 C 16.591116 14.729801 4.375516 79 C 15.872325 15.431275 9.994383 80 C 11.591824 11.608047 12.586736 81 C 16.499271 10.367790 10.753335 82 C 14.897999 4.280979 9.726945 83 C 14.687049 5.356035 3.429810 84 C 17.530093 10.965982 4.459817 85 C 10.267967 7.674632 1.452450 86 C 10.848554 2.004100 4.132625 87 C 11.684615 2.120602 9.777167 88 C 10.478014 7.649086 12.524998 89 H 3.221286 7.596966 2.619724 90 H 3.498407 9.367826 2.788415 91 H 3.399173 8.339525 4.251163 92 H 6.256519 2.787622 3.567438 93 H 7.522880 2.189642 4.687443 94 H 7.882851 3.555469 3.569595 95 H 3.139147 9.151951 10.157205 96 H 2.069309 7.707216 10.099094 97 H 1.768060 9.085592 8.992304 98 H 7.912290 3.639051 10.949160 99 H 6.913121 3.817325 9.473957 100 H 6.120633 3.732739 11.087194 101 H 2.181533 12.431388 10.752449 102 H 2.001084 11.348473 9.332271 103 H 1.574077 13.086680 9.194359 104 H 1.713004 13.212311 4.472298 105 H 2.662567 13.287532 2.949802 106 H 3.164702 14.263185 4.371878 107 H 7.646521 10.138402 1.818252 108 H 9.011358 11.024963 1.052345 109 H 7.319811 11.436026 0.617213 110 H 7.976627 11.536845 12.106077 111 H 8.408625 9.969644 12.875103 112 H 6.858314 10.774433 13.289456 113 H 6.411697 16.345869 11.211873 114 H 5.449116 14.838185 11.003898 115 H 6.126953 15.668564 9.569655 116 H 11.895145 17.869939 10.444413 117 H 13.275990 17.535336 9.349777 118 H 12.650715 16.238164 10.432718 119 H 11.907657 16.648899 4.525101 120 H 11.420903 17.216796 2.886886 121 H 12.809080 16.088504 3.082673 122 H 4.516612 16.135782 4.766008 123 H 5.517223 15.145186 3.641406 124 H 5.694630 16.934149 3.673280 125 H 11.518440 10.545127 1.099687 126 H 12.712130 11.839806 0.745386 127 H 11.391625 12.137796 1.926879 128 H 16.623005 14.846229 3.284474 129 H 17.161686 13.847068 4.675820 130 H 17.005165 15.625529 4.855795 131 H 15.133315 16.168322 9.669349 132 H 16.853078 15.666343 9.561585 133 H 15.938836 15.421721 11.089609 134 H 10.635548 11.207753 12.945783 135 H 12.112329 12.119623 13.406124 136 H 12.215053 10.798141 12.190971 137 H 16.407285 11.384829 11.153192 138 H 16.815545 10.412250 9.705232 139 H 17.220689 9.789963 11.345422 140 H 14.809771 3.313808 9.215040 141 H 14.008066 4.471107 10.339310 142 H 15.795376 4.282008 10.358810 143 H 14.837497 5.108539 4.486712 144 H 15.641293 5.309977 2.889793 145 H 13.968058 4.655070 2.988821 146 H 18.107718 11.743539 4.976464 147 H 16.759457 11.422066 3.825841 148 H 18.205502 10.352622 3.849313 149 H 11.259107 7.871309 1.877128 150 H 9.826247 8.602955 1.069118 151 H 10.344692 6.937088 0.643251 152 H 9.793294 1.961195 4.414075 153 H 11.397274 1.179292 4.604172 154 H 10.951416 1.945386 3.041692 155 H 12.706778 2.386036 9.494055 156 H 11.399688 1.169848 9.308644 157 H 11.606103 2.035785 10.868572 158 H 10.595276 8.663881 12.924168 159 H 10.644279 6.915532 13.324053 160 H 9.476510 7.521179 12.099229 ---------------------------------------------------------------------- Energy is -20.873634795 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -18979.0560448 -0.0000130 0.000362 0.002069 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649273Ha -20.4668630Ha 1.55E-02 10.6m 1 Ef -18978.641518Ha -20.4591080Ha 1.21E-02 10.6m 2 Ef -18978.649982Ha -20.4675721Ha 2.43E-03 10.6m 3 Ef -18978.649356Ha -20.4669462Ha 1.16E-03 10.7m 4 Ef -18978.649276Ha -20.4668658Ha 8.28E-04 10.7m 5 Ef -18978.649237Ha -20.4668269Ha 5.55E-04 10.7m 6 Ef -18978.649234Ha -20.4668236Ha 9.02E-05 10.7m 7 Ef -18978.649253Ha -20.4668429Ha 3.90E-05 10.7m 8 Ef -18978.649257Ha -20.4668472Ha 1.72E-05 10.8m 9 Ef -18978.649258Ha -20.4668483Ha 1.05E-05 10.8m 10 Ef -18978.649260Ha -20.4668496Ha 4.98E-06 10.8m 11 Ef -18978.649261Ha -20.4668506Ha 1.96E-06 10.8m 12 Ef -18978.649261Ha -20.4668510Ha 9.22E-07 10.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16047Ha -4.367eV Energy of Lowest Unoccupied Molecular Orbital: -0.11681Ha -3.179eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766710 18.331568 17.637713 0.000265 -0.000191 -0.000033 df S 12.770593 18.166549 21.109895 -0.000062 0.000140 0.000326 df Au 17.054723 21.353148 8.750824 0.000169 -0.000081 0.000007 df S 15.084158 23.429943 5.160854 -0.000067 -0.000105 -0.000138 df Au 18.006263 24.467260 13.252467 0.000015 0.000188 -0.000099 df Au 22.424718 27.393659 14.397315 0.000255 -0.000204 -0.000169 df Au 12.884078 25.888634 12.183582 -0.000170 -0.000167 0.000097 df Au 14.527923 15.349849 13.108560 -0.000116 -0.000020 -0.000010 df Au 9.720691 17.683219 14.010548 -0.000049 0.000106 -0.000117 df Au 15.878839 10.187636 12.091732 0.000199 -0.000106 0.000172 df Au 23.242559 22.431394 13.367214 0.000065 0.000052 0.000009 df Au 25.590219 19.982427 17.300468 -0.000345 0.000146 -0.000173 df Au 21.485535 25.343042 9.443223 0.000064 -0.000180 0.000219 df Au 27.983828 20.680301 12.456463 0.000132 0.000275 0.000245 df Au 13.628999 20.901968 13.152496 -0.000099 -0.000009 0.000006 df S 6.781013 14.576981 15.530291 -0.000166 -0.000201 0.000118 df S 31.722779 18.682194 10.857393 0.000144 -0.000009 -0.000190 df Au 24.171920 16.907863 13.301676 0.000226 -0.000005 0.000001 df Au 19.865228 21.738068 17.753649 -0.000047 -0.000157 0.000025 df S 21.159149 24.290215 21.343732 0.000103 -0.000133 0.000093 df Au 22.023532 19.399070 8.819066 -0.000256 -0.000040 -0.000004 df S 24.901111 20.229979 5.342545 -0.000055 0.000148 -0.000247 df Au 24.462712 11.578487 14.277328 -0.000233 -0.000094 -0.000157 df S 20.226808 28.231425 6.108039 0.000050 0.000213 -0.000011 df S 21.204362 31.449172 16.017070 0.000037 0.000255 0.000185 df Au 19.768684 13.352404 13.201898 0.000041 -0.000022 -0.000067 df S 28.549121 10.524043 15.939845 0.000301 -0.000204 0.000219 df Au 23.249889 13.588664 9.365055 -0.000179 0.000149 0.000254 df S 26.466649 13.319262 6.092327 0.000211 -0.000248 -0.000091 df S 28.081674 18.062516 20.642238 0.000204 -0.000069 0.000074 df Au 16.388177 12.427554 17.034444 0.000116 0.000143 -0.000197 df S 13.453408 11.154859 20.324115 -0.000090 -0.000222 0.000039 df S 12.309284 7.967260 10.391313 -0.000219 -0.000197 -0.000204 df S 12.778998 30.132183 10.584445 -0.000104 0.000268 -0.000196 df Au 20.779088 16.486344 17.703803 -0.000036 0.000128 -0.000037 df S 22.272729 14.010435 21.270432 -0.000138 -0.000061 0.000182 df Au 17.849486 16.076799 8.703224 -0.000161 0.000266 0.000054 df S 17.216856 13.256835 5.142027 0.000216 -0.000189 -0.000136 df Au 14.470844 24.165063 17.099657 0.000054 -0.000124 -0.000149 df Au 12.190575 17.894233 9.167600 0.000186 -0.000038 0.000230 df S 10.459352 15.340509 5.776408 -0.000210 -0.000066 -0.000030 df S 14.764736 27.242118 20.496394 -0.000058 0.000158 0.000043 df Au 10.153325 12.830388 17.849257 -0.000142 0.000027 0.000002 df Au 11.327996 11.701226 8.175214 -0.000046 -0.000032 -0.000014 df Au 17.917518 29.342013 18.164561 0.000012 0.000105 0.000002 df Au 16.553048 29.192280 8.419890 0.000028 0.000068 0.000052 df Au 28.348441 14.348414 18.212546 0.000071 -0.000010 -0.000032 df Au 29.069354 15.948598 8.561070 0.000078 0.000054 0.000039 df Au 19.523856 10.053352 7.157267 -0.000065 0.000234 0.000026 df S 21.974419 6.747067 8.863177 -0.000065 -0.000297 -0.000029 df Au 20.810735 7.087047 13.146649 0.000054 0.000185 -0.000026 df Au 21.096135 10.268822 19.201957 -0.000115 0.000086 -0.000132 df S 19.799408 6.402976 17.428023 0.000102 -0.000100 0.000127 df Au 26.469666 23.824082 7.420032 -0.000053 0.000027 0.000102 df S 28.024868 27.584580 9.218436 0.000099 0.000028 -0.000032 df Au 28.199302 26.445019 13.515807 -0.000122 -0.000109 -0.000057 df Au 25.062991 25.146537 19.426828 -0.000062 -0.000070 -0.000092 df S 29.143110 25.962045 17.844875 0.000093 0.000218 0.000133 df Au 11.119473 22.991914 7.098713 0.000135 -0.000096 0.000054 df S 7.000136 22.440737 8.690200 -0.000165 0.000187 -0.000046 df Au 7.723776 23.174009 13.022203 0.000059 0.000035 0.000042 df Au 10.169216 21.113803 19.048610 0.000124 0.000077 -0.000145 df S 7.491166 24.228537 17.339835 -0.000130 -0.000067 0.000066 df Au 18.886591 18.900477 13.226980 0.000056 0.000057 -0.000027 df C 7.034973 15.832305 6.056686 0.000046 -0.000016 -0.000048 df C 13.443603 5.814795 7.915770 -0.000016 0.000061 0.000034 df C 4.803060 16.064835 17.964528 0.000000 -0.000047 -0.000062 df C 13.228653 7.717615 19.904567 -0.000040 0.000141 0.000057 df C 4.257425 23.358454 18.253913 0.000077 0.000042 -0.000007 df C 5.136572 25.172809 7.643774 0.000058 -0.000173 0.000048 df C 15.085059 20.984369 2.692904 0.000085 0.000083 0.000030 df C 14.337173 20.007107 23.605115 -0.000009 -0.000121 0.000016 df C 11.894674 29.150427 20.078898 0.000033 -0.000096 -0.000022 df C 23.398029 32.330565 18.559646 -0.000059 -0.000022 -0.000066 df C 22.342590 30.946774 6.552191 -0.000059 -0.000032 -0.000051 df C 10.382766 30.309409 8.081836 0.000024 -0.000004 0.000060 df C 22.828464 21.521760 2.871740 0.000031 -0.000100 -0.000000 df C 31.353104 27.835087 8.268330 -0.000117 0.000035 0.000011 df C 29.994480 29.161255 18.887104 0.000044 -0.000199 -0.000006 df C 21.905900 21.936721 23.786436 -0.000082 0.000021 -0.000048 df C 31.179317 19.592729 20.320766 -0.000075 -0.000009 0.000031 df C 28.153402 8.089432 18.380840 0.000022 0.000032 -0.000041 df C 27.754330 10.121215 6.481424 -0.000061 0.000071 -0.000011 df C 33.126955 20.723171 8.428235 -0.000036 0.000040 0.000040 df C 19.403126 14.501699 2.744065 -0.000028 0.000094 0.000006 df C 20.500762 3.786830 7.809309 0.000099 0.000132 0.000017 df C 22.080830 4.007183 18.476380 -0.000126 0.000014 -0.000027 df C 19.800725 14.454036 23.669860 0.000089 0.000069 -0.000027 df H 6.085855 14.356574 4.951171 0.000027 -0.000055 -0.000101 df H 6.611081 17.702653 5.268104 -0.000009 0.000111 -0.000040 df H 6.423310 15.760456 8.033506 -0.000026 -0.000120 0.000075 df H 11.823608 5.265970 6.741771 -0.000098 0.000087 -0.000055 df H 14.217095 4.137272 8.858191 -0.000047 -0.000133 0.000096 df H 14.896216 6.718272 6.744950 0.000041 0.000131 -0.000095 df H 5.931175 17.294597 19.194637 0.000186 0.000062 0.000058 df H 3.909090 14.565064 19.084047 0.000061 -0.000057 0.000060 df H 3.341158 17.169398 16.992196 -0.000097 0.000004 -0.000025 df H 14.952512 6.876192 20.691593 0.000046 0.000039 0.000050 df H 13.064415 7.212958 17.903214 -0.000114 0.000064 -0.000016 df H 11.566791 7.051960 20.951458 -0.000053 -0.000007 -0.000002 df H 4.122552 23.491911 20.319496 -0.000063 -0.000026 0.000095 df H 3.780920 21.445787 17.635791 -0.000077 -0.000108 -0.000022 df H 2.974419 24.730549 17.375349 0.000018 0.000024 -0.000074 df H 3.236757 24.968819 8.450385 -0.000001 -0.000072 0.000085 df H 5.031847 25.111087 5.573720 -0.000055 -0.000094 -0.000008 df H 5.980017 26.954888 8.261347 -0.000073 -0.000040 0.000028 df H 14.448770 19.159084 3.435186 0.000016 -0.000078 0.000040 df H 17.028087 20.833866 1.987022 0.000242 -0.000037 -0.000039 df H 13.831810 21.610489 1.164747 -0.000004 0.000144 0.000056 df H 15.071875 21.802371 22.878420 0.000065 0.000017 -0.000132 df H 15.889444 18.840249 24.331461 0.000154 -0.000143 0.000059 df H 12.959652 20.360320 25.114770 0.000023 0.000066 -0.000003 df H 12.114742 30.889547 21.187575 0.000108 0.000067 0.000027 df H 10.297155 28.039607 20.794732 -0.000047 -0.000049 0.000062 df H 11.577439 29.609555 18.084442 -0.000036 0.000067 -0.000092 df H 22.479253 33.769537 19.737266 -0.000085 -0.000048 -0.000020 df H 25.088274 33.138071 17.668259 0.000060 0.000062 -0.000096 df H 23.907492 30.686206 19.715097 -0.000114 -0.000141 0.000096 df H 22.502616 31.461949 8.551562 -0.000036 0.000081 0.000059 df H 21.583602 32.535815 5.455911 -0.000141 -0.000011 -0.000094 df H 24.206470 30.403151 5.825378 0.000124 -0.000044 -0.000122 df H 8.534461 30.492125 9.006769 -0.000093 0.000084 0.000091 df H 10.424948 28.619891 6.881100 0.000101 -0.000023 -0.000050 df H 10.759337 32.000532 6.940549 0.000141 0.000100 0.000033 df H 21.767704 19.927912 2.076039 -0.000183 -0.000153 0.000002 df H 24.022536 22.375048 1.406663 0.000035 -0.000042 0.000045 df H 21.527512 22.937740 3.639817 -0.000061 0.000023 0.000083 df H 31.413485 28.055526 6.206474 0.000016 0.000031 -0.000116 df H 32.432208 26.167196 8.835245 -0.000014 -0.000035 0.000060 df H 32.135850 29.527890 9.175723 -0.000014 0.000113 0.000050 df H 28.597985 30.554775 18.272964 -0.000020 -0.000045 -0.000031 df H 31.848178 29.605914 18.069619 0.000018 -0.000046 -0.000073 df H 30.120003 29.143281 20.956990 0.000034 0.000041 0.000025 df H 20.098809 21.179954 24.465344 -0.000166 -0.000123 0.000033 df H 22.889372 22.902673 25.335790 0.000039 0.000119 -0.000047 df H 23.084103 20.406072 23.039000 -0.000009 -0.000119 -0.000058 df H 31.005578 21.514981 21.076207 -0.000070 0.000108 0.000130 df H 31.777296 19.676843 18.340048 0.000101 -0.000004 -0.000081 df H 32.543981 18.501858 21.439446 -0.000092 -0.000194 0.000095 df H 27.986794 6.261560 17.413214 0.000042 -0.000111 -0.000044 df H 26.471532 8.448418 19.538536 -0.000064 0.000098 0.000128 df H 29.848867 8.090150 19.575614 -0.000009 0.000122 -0.000029 df H 28.038019 9.652796 8.478828 0.000118 -0.000122 0.000020 df H 29.558299 10.033129 5.461758 -0.000041 0.000151 -0.000081 df H 26.395693 8.796547 5.647304 -0.000061 -0.000092 -0.000073 df H 34.219383 22.192240 9.404227 0.000095 0.000061 0.000094 df H 31.670937 21.585650 7.230120 -0.000079 -0.000023 -0.000159 df H 34.403424 19.564648 7.273785 0.000043 -0.000179 0.000083 df H 21.276647 14.873313 3.545836 0.000149 0.000089 0.000053 df H 18.568512 16.256172 2.019330 -0.000073 0.000293 -0.000083 df H 19.548577 13.108589 1.214092 -0.000000 -0.000062 0.000020 df H 18.506178 3.705717 8.340855 0.000012 0.000045 0.000001 df H 21.537282 2.227401 8.700296 0.000055 0.000022 0.000003 df H 20.695333 3.675609 5.747542 -0.000030 -0.000040 -0.000040 df H 24.012716 4.508370 17.941319 0.000037 -0.000027 -0.000006 df H 21.542349 2.210270 17.591512 -0.000023 -0.000023 -0.000046 df H 21.932960 3.846738 20.538966 0.000012 -0.000086 0.000043 df H 20.022146 16.371866 24.424470 -0.000023 0.000210 0.000079 df H 20.114217 13.068381 25.180698 0.000105 -0.000050 -0.000089 df H 17.907909 14.211881 22.865411 -0.000062 0.000014 -0.000066 df binding energy -20.8736443Ha -568.00100eV -13098.671kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8189361Ha Electrostatic = -1.3303256Ha Exchange-correlation = 7.3764885Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4067933Ha ===================== Total DFT-D energy = -18979.0560544Ha Total Energy Binding E Time Iter Ef -18979.056054Ha -20.8736443Ha 11.0m 14 Df binding energy extrapolated to T=0K -20.8736443 Ha -568.00100 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 25 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343384 9.700648 9.333476 2 S 6.757907 9.613324 11.170875 3 Au 9.024971 11.299599 4.630737 4 S 7.982193 12.398592 2.731006 5 Au 9.528504 12.947516 7.012903 6 Au 11.866650 14.496100 7.618731 7 Au 6.817961 13.699675 6.447274 8 Au 7.687846 8.122791 6.936751 9 Au 5.143968 9.357556 7.414063 10 Au 8.402720 5.391065 6.398669 11 Au 12.299432 11.870183 7.073625 12 Au 13.541761 10.574245 9.155013 13 Au 11.369656 13.410960 4.997139 14 Au 14.808404 10.943544 6.591677 15 Au 7.212156 11.060845 6.960001 16 S 3.588357 7.713806 8.218276 17 S 16.786972 9.886191 5.745485 18 Au 12.791229 8.947256 7.038944 19 Au 10.512226 11.503290 9.394826 20 S 11.196940 12.853828 11.294616 21 Au 11.654351 10.265546 4.666849 22 S 13.177100 10.705244 2.827153 23 Au 12.945110 6.127071 7.555237 24 S 10.703566 14.939427 3.232235 25 S 11.220865 16.642185 8.475868 26 Au 10.461137 7.065788 6.986143 27 S 15.107544 5.569084 8.435003 28 Au 12.303311 7.190811 4.955774 29 S 14.005548 7.048250 3.223920 30 S 14.860182 9.558272 10.923402 31 Au 8.672250 6.576378 9.014239 32 S 7.119237 5.902897 10.755058 33 S 6.513793 4.216092 5.498846 34 S 6.762355 15.945264 5.601047 35 Au 10.995820 8.724198 9.368449 36 S 11.786220 7.414003 11.255828 37 Au 9.445541 8.507476 4.605548 38 S 9.110768 7.015215 2.721044 39 Au 7.657641 12.787600 9.048749 40 Au 6.450975 9.469220 4.851285 41 S 5.534851 8.117848 3.056744 42 S 7.813162 14.415908 10.846224 43 Au 5.372908 6.789549 9.445420 44 Au 5.994517 6.192022 4.326137 45 Au 9.481542 15.527125 9.612272 46 Au 8.759496 15.447889 4.455614 47 Au 15.001349 7.592853 9.637664 48 Au 15.382840 8.439635 4.530323 49 Au 10.331580 5.320005 3.787463 50 S 11.628362 3.570394 4.690191 51 Au 11.012567 3.750304 6.956907 52 Au 11.163594 5.434026 10.161238 53 S 10.477396 3.388309 9.222512 54 Au 14.007144 12.607161 3.926512 55 S 14.830121 14.597131 4.878186 56 Au 14.922428 13.994102 7.152257 57 Au 13.262764 13.306974 10.280235 58 S 15.421870 13.738523 9.443101 59 Au 5.884172 12.166797 3.756477 60 S 3.704313 11.875127 4.598656 61 Au 4.087246 12.263157 6.891053 62 Au 5.381317 11.172944 10.080090 63 S 3.964154 12.821189 9.175846 64 Au 9.994354 10.001702 6.999416 65 C 3.722747 8.378095 3.205060 66 C 7.114049 3.077057 4.188845 67 C 2.541670 8.501145 9.506419 68 C 7.000301 4.083986 10.533043 69 C 2.252932 12.360762 9.659555 70 C 2.718157 13.320877 4.044911 71 C 7.982670 11.104450 1.425023 72 C 7.586905 10.587305 12.491289 73 C 6.294390 15.425741 10.625295 74 C 12.381704 17.108598 9.821342 75 C 11.823189 16.376327 3.467270 76 C 5.494323 16.039049 4.276724 77 C 12.080303 11.388825 1.519660 78 C 16.591348 14.729693 4.375412 79 C 15.872395 15.431472 9.994625 80 C 11.592103 11.608413 12.587240 81 C 16.499384 10.368026 10.753286 82 C 14.898139 4.280743 9.726722 83 C 14.686959 5.355917 3.429822 84 C 17.530029 10.966230 4.460030 85 C 10.267692 7.673969 1.452097 86 C 10.848536 2.003904 4.132508 87 C 11.684672 2.120510 9.777279 88 C 10.478093 7.648746 12.525551 89 H 3.220496 7.597172 2.620047 90 H 3.498433 9.367841 2.787761 91 H 3.399070 8.340074 4.251148 92 H 6.256784 2.786631 3.567591 93 H 7.523363 2.189350 4.687553 94 H 7.882738 3.555156 3.569274 95 H 3.138643 9.151906 10.157364 96 H 2.068601 7.707500 10.098843 97 H 1.768065 9.085654 8.991883 98 H 7.912528 3.638724 10.949520 99 H 6.913391 3.816933 9.473973 100 H 6.120882 3.731737 11.087034 101 H 2.181561 12.431384 10.752614 102 H 2.000777 11.348622 9.332459 103 H 1.573995 13.086843 9.194639 104 H 1.712818 13.212930 4.471751 105 H 2.662739 13.288215 2.949486 106 H 3.164489 14.263912 4.371717 107 H 7.645960 10.138551 1.817822 108 H 9.010876 11.024807 1.051487 109 H 7.319479 11.435778 0.616357 110 H 7.975693 11.537318 12.106739 111 H 8.408332 9.969830 12.875654 112 H 6.857953 10.774217 13.290164 113 H 6.410846 16.346044 11.211982 114 H 5.449020 14.837921 11.004098 115 H 6.126517 15.668701 9.569875 116 H 11.895508 17.870069 10.444512 117 H 13.276143 17.535912 9.349640 118 H 12.651300 16.238441 10.432780 119 H 11.907872 16.648946 4.525291 120 H 11.421550 17.217212 2.887144 121 H 12.809512 16.088655 3.082657 122 H 4.516242 16.135737 4.766177 123 H 5.516645 15.144994 3.641321 124 H 5.693596 16.933952 3.672780 125 H 11.518973 10.545397 1.098592 126 H 12.712178 11.840365 0.744374 127 H 11.391869 12.138129 1.926108 128 H 16.623301 14.846345 3.284325 129 H 17.162385 13.847084 4.675410 130 H 17.005560 15.625486 4.855584 131 H 15.133402 16.168891 9.669636 132 H 16.853330 15.666775 9.562031 133 H 15.938819 15.421960 11.089961 134 H 10.635832 11.207949 12.946503 135 H 12.112534 12.119573 13.407123 136 H 12.215581 10.798428 12.191714 137 H 16.407445 11.385238 11.153048 138 H 16.815821 10.412537 9.705136 139 H 17.221533 9.790762 11.345266 140 H 14.809973 3.313475 9.214676 141 H 14.008131 4.470710 10.339348 142 H 15.795340 4.281123 10.358969 143 H 14.837081 5.108039 4.486803 144 H 15.641578 5.309303 2.890238 145 H 13.967999 4.654932 2.988425 146 H 18.108117 11.743628 4.976503 147 H 16.759538 11.422634 3.826015 148 H 18.205508 10.353166 3.849121 149 H 11.259117 7.870619 1.876376 150 H 9.826033 8.602396 1.068583 151 H 10.344661 6.936767 0.642470 152 H 9.793048 1.960981 4.413790 153 H 11.397039 1.178690 4.603999 154 H 10.951499 1.945049 3.041468 155 H 12.706982 2.385727 9.494137 156 H 11.399720 1.169625 9.309027 157 H 11.606423 2.035606 10.868753 158 H 10.595263 8.663619 12.924873 159 H 10.643985 6.915489 13.325051 160 H 9.476457 7.520604 12.099854 ---------------------------------------------------------------------- Energy is -20.873644305 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -40.473 -40.473 Dihedral: 7 39 9 40 45.911 45.911 Dihedral: 40 9 31 10 -40.736 -40.736 Dihedral: 10 31 23 28 45.701 45.701 Dihedral: 28 23 12 14 -40.599 -40.599 Dihedral: 14 12 6 13 45.862 45.862 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89428203247278 18.89414698507317 13.22772541437314 Translations and Rotations Projected Out of Hessian Searching for Lamda that Maximizes Along the Constraint modes Only Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -18979.0560544 -0.0000095 0.000326 0.002249 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Geometry optimization completed successfully in 25 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343384 9.700648 9.333476 2 S 6.757907 9.613324 11.170875 3 Au 9.024971 11.299599 4.630737 4 S 7.982193 12.398592 2.731006 5 Au 9.528504 12.947516 7.012903 6 Au 11.866650 14.496100 7.618731 7 Au 6.817961 13.699675 6.447274 8 Au 7.687846 8.122791 6.936751 9 Au 5.143968 9.357556 7.414063 10 Au 8.402720 5.391065 6.398669 11 Au 12.299432 11.870183 7.073625 12 Au 13.541761 10.574245 9.155013 13 Au 11.369656 13.410960 4.997139 14 Au 14.808404 10.943544 6.591677 15 Au 7.212156 11.060845 6.960001 16 S 3.588357 7.713806 8.218276 17 S 16.786972 9.886191 5.745485 18 Au 12.791229 8.947256 7.038944 19 Au 10.512226 11.503290 9.394826 20 S 11.196940 12.853828 11.294616 21 Au 11.654351 10.265546 4.666849 22 S 13.177100 10.705244 2.827153 23 Au 12.945110 6.127071 7.555237 24 S 10.703566 14.939427 3.232235 25 S 11.220865 16.642185 8.475868 26 Au 10.461137 7.065788 6.986143 27 S 15.107544 5.569084 8.435003 28 Au 12.303311 7.190811 4.955774 29 S 14.005548 7.048250 3.223920 30 S 14.860182 9.558272 10.923402 31 Au 8.672250 6.576378 9.014239 32 S 7.119237 5.902897 10.755058 33 S 6.513793 4.216092 5.498846 34 S 6.762355 15.945264 5.601047 35 Au 10.995820 8.724198 9.368449 36 S 11.786220 7.414003 11.255828 37 Au 9.445541 8.507476 4.605548 38 S 9.110768 7.015215 2.721044 39 Au 7.657641 12.787600 9.048749 40 Au 6.450975 9.469220 4.851285 41 S 5.534851 8.117848 3.056744 42 S 7.813162 14.415908 10.846224 43 Au 5.372908 6.789549 9.445420 44 Au 5.994517 6.192022 4.326137 45 Au 9.481542 15.527125 9.612272 46 Au 8.759496 15.447889 4.455614 47 Au 15.001349 7.592853 9.637664 48 Au 15.382840 8.439635 4.530323 49 Au 10.331580 5.320005 3.787463 50 S 11.628362 3.570394 4.690191 51 Au 11.012567 3.750304 6.956907 52 Au 11.163594 5.434026 10.161238 53 S 10.477396 3.388309 9.222512 54 Au 14.007144 12.607161 3.926512 55 S 14.830121 14.597131 4.878186 56 Au 14.922428 13.994102 7.152257 57 Au 13.262764 13.306974 10.280235 58 S 15.421870 13.738523 9.443101 59 Au 5.884172 12.166797 3.756477 60 S 3.704313 11.875127 4.598656 61 Au 4.087246 12.263157 6.891053 62 Au 5.381317 11.172944 10.080090 63 S 3.964154 12.821189 9.175846 64 Au 9.994354 10.001702 6.999416 65 C 3.722747 8.378095 3.205060 66 C 7.114049 3.077057 4.188845 67 C 2.541670 8.501145 9.506419 68 C 7.000301 4.083986 10.533043 69 C 2.252932 12.360762 9.659555 70 C 2.718157 13.320877 4.044911 71 C 7.982670 11.104450 1.425023 72 C 7.586905 10.587305 12.491289 73 C 6.294390 15.425741 10.625295 74 C 12.381704 17.108598 9.821342 75 C 11.823189 16.376327 3.467270 76 C 5.494323 16.039049 4.276724 77 C 12.080303 11.388825 1.519660 78 C 16.591348 14.729693 4.375412 79 C 15.872395 15.431472 9.994625 80 C 11.592103 11.608413 12.587240 81 C 16.499384 10.368026 10.753286 82 C 14.898139 4.280743 9.726722 83 C 14.686959 5.355917 3.429822 84 C 17.530029 10.966230 4.460030 85 C 10.267692 7.673969 1.452097 86 C 10.848536 2.003904 4.132508 87 C 11.684672 2.120510 9.777279 88 C 10.478093 7.648746 12.525551 89 H 3.220496 7.597172 2.620047 90 H 3.498433 9.367841 2.787761 91 H 3.399070 8.340074 4.251148 92 H 6.256784 2.786631 3.567591 93 H 7.523363 2.189350 4.687553 94 H 7.882738 3.555156 3.569274 95 H 3.138643 9.151906 10.157364 96 H 2.068601 7.707500 10.098843 97 H 1.768065 9.085654 8.991883 98 H 7.912528 3.638724 10.949520 99 H 6.913391 3.816933 9.473973 100 H 6.120882 3.731737 11.087034 101 H 2.181561 12.431384 10.752614 102 H 2.000777 11.348622 9.332459 103 H 1.573995 13.086843 9.194639 104 H 1.712818 13.212930 4.471751 105 H 2.662739 13.288215 2.949486 106 H 3.164489 14.263912 4.371717 107 H 7.645960 10.138551 1.817822 108 H 9.010876 11.024807 1.051487 109 H 7.319479 11.435778 0.616357 110 H 7.975693 11.537318 12.106739 111 H 8.408332 9.969830 12.875654 112 H 6.857953 10.774217 13.290164 113 H 6.410846 16.346044 11.211982 114 H 5.449020 14.837921 11.004098 115 H 6.126517 15.668701 9.569875 116 H 11.895508 17.870069 10.444512 117 H 13.276143 17.535912 9.349640 118 H 12.651300 16.238441 10.432780 119 H 11.907872 16.648946 4.525291 120 H 11.421550 17.217212 2.887144 121 H 12.809512 16.088655 3.082657 122 H 4.516242 16.135737 4.766177 123 H 5.516645 15.144994 3.641321 124 H 5.693596 16.933952 3.672780 125 H 11.518973 10.545397 1.098592 126 H 12.712178 11.840365 0.744374 127 H 11.391869 12.138129 1.926108 128 H 16.623301 14.846345 3.284325 129 H 17.162385 13.847084 4.675410 130 H 17.005560 15.625486 4.855584 131 H 15.133402 16.168891 9.669636 132 H 16.853330 15.666775 9.562031 133 H 15.938819 15.421960 11.089961 134 H 10.635832 11.207949 12.946503 135 H 12.112534 12.119573 13.407123 136 H 12.215581 10.798428 12.191714 137 H 16.407445 11.385238 11.153048 138 H 16.815821 10.412537 9.705136 139 H 17.221533 9.790762 11.345266 140 H 14.809973 3.313475 9.214676 141 H 14.008131 4.470710 10.339348 142 H 15.795340 4.281123 10.358969 143 H 14.837081 5.108039 4.486803 144 H 15.641578 5.309303 2.890238 145 H 13.967999 4.654932 2.988425 146 H 18.108117 11.743628 4.976503 147 H 16.759538 11.422634 3.826015 148 H 18.205508 10.353166 3.849121 149 H 11.259117 7.870619 1.876376 150 H 9.826033 8.602396 1.068583 151 H 10.344661 6.936767 0.642470 152 H 9.793048 1.960981 4.413790 153 H 11.397039 1.178690 4.603999 154 H 10.951499 1.945049 3.041468 155 H 12.706982 2.385727 9.494137 156 H 11.399720 1.169625 9.309027 157 H 11.606423 2.035606 10.868753 158 H 10.595263 8.663619 12.924873 159 H 10.643985 6.915489 13.325051 160 H 9.476457 7.520604 12.099854 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 10.97m 658.21s Peak memory usage: 1620436 kB on current thread (from 1618504 to 1633680 kB on other threads) DMol3.pl message: DMol3 job finished in 0 hr 12 min 31 sec.