=============================================================== 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 09:44:20 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-10step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 15.79340824100356 18.45070268471962 17.63653940027154 S 12.78687002936219 18.27366667468742 21.08158364592975 Au 17.00843988612671 21.25163791728425 8.73568507043501 S 15.01305546584207 23.35387335807016 5.20381399803092 Au 17.99919413120729 24.47389498391452 13.26044380934630 Au 22.38188163109763 27.35854915806590 14.49938889734214 Au 12.92863136274726 25.84403228235164 12.06155610773706 Au 14.51885153630278 15.33577648918663 13.11150583848990 Au 9.78274585780783 17.67654863832621 14.14799514454072 Au 15.88686845998244 10.25092347192968 11.97490103630895 Au 23.26275072085927 22.45237668311169 13.34701043781230 Au 25.72535097915445 20.01585939422318 17.19822451772142 Au 21.49844736095351 25.46121846334052 9.51720972145840 Au 27.93031217209024 20.63513402720403 12.30503809896872 Au 13.63224330672556 20.89712756201708 13.14295305817429 S 6.83918613488410 14.58159279258214 15.62917343227359 S 31.68845076047254 18.64290345399735 10.77023338813819 Au 24.18462135520217 16.88861201994906 13.30732487015860 Au 19.97046614313498 21.67294469590186 17.75134555737751 S 21.23408582923050 24.25528858583265 21.29875249722300 Au 21.98992786255489 19.49640076790699 8.81819030329263 S 24.89273231756487 20.30777524367268 5.36418175436666 Au 24.45251540677269 11.62239253973557 14.39150863183770 S 20.26144132471398 28.33346556691893 6.15774804828387 S 21.15536049648795 31.40759137543721 16.09743654705397 Au 19.78352342530621 13.33909583205354 13.19724583838787 S 28.54550761013233 10.60377071324932 16.04336445472644 Au 23.33404058412260 13.48919364688560 9.43304127071830 S 26.54440347452695 13.22830069423692 6.16184861224564 S 28.18151252291230 18.11972702585627 20.57213089456799 Au 16.36728270271914 12.31141513095560 16.94699354577724 S 13.44033045612024 11.05001438962193 20.24564868695589 S 12.31227669678023 8.03144654618600 10.31802340230333 S 12.83611393380132 30.09132673330157 10.51676047724465 Au 20.67850859158729 16.45001885444006 17.71895926286174 S 22.20636877622698 13.94141543972929 21.22615089001864 Au 17.97151347395098 16.07054030188407 8.71023181824443 S 17.29342253640375 13.25474773071993 5.17897703088313 Au 14.38474757726661 24.24723771381275 17.01900337579692 Au 12.06645279819748 17.86119920529276 9.24863059692441 S 10.32475008275621 15.31402426183240 5.84598351339283 S 14.67710909783570 27.31697236006520 20.41580061935653 Au 10.20064122534583 12.78407375437189 17.83668068912237 Au 11.28051620925925 11.74351354550055 8.19477038220180 Au 17.85670070091385 29.33362730328674 18.14833701640577 Au 16.61166797170019 29.20858500431856 8.43734788247990 Au 28.36448467670861 14.42536465139855 18.20323578454449 Au 29.06919739182389 15.88030563768186 8.56346030311704 Au 19.56571558769023 10.05376678061587 7.16686884959862 S 21.93814945932664 6.77270691907128 8.91479308201531 Au 20.79080022052983 7.09272200956240 13.15878901223461 Au 21.04296619872505 10.23751998656553 19.18635691746989 S 19.79701272502342 6.40462798062732 17.39459715410707 Au 26.42567046275380 23.87484655452211 7.43423182387733 S 28.00553394692786 27.57301095211865 9.23084472896201 Au 28.17776031106440 26.44949949345022 13.49720519181511 Au 25.11019990810232 25.11360361854797 19.40466837843653 S 29.11327368143722 25.96528949201680 17.78393287906872 Au 11.07077228277344 22.91672427213300 7.10813247099869 S 7.01036539043642 22.41707815623114 8.73339693524081 Au 7.72226994775944 23.13736181021497 13.02940187574684 Au 10.19141928626681 21.17614280868045 19.06269677741761 S 7.50416663067683 24.18884724391083 17.31144146239942 Au 18.90096413615248 18.89905693761973 13.22701195393201 C 6.91764422066832 15.82394107134895 6.11639175108635 C 13.39731973015645 5.87684895065402 7.84124466684233 C 4.85628550616337 16.02120010267079 18.06930565196592 C 13.20568177801054 7.62565245940859 19.87364890884299 C 4.27040887037383 23.44661879759090 18.27190893648363 C 5.06596215650941 25.05834751642710 7.65265074412006 C 15.07120619941859 20.97022281859761 2.71049548757325 C 14.35760198273451 20.02927190302958 23.60109777236839 C 11.82971627129639 29.23239794399702 20.03329394131195 C 23.32920623950649 32.31369683541179 18.63032488132990 C 22.37309308936703 31.03256874606135 6.57126494873615 C 10.46617088560383 30.32126916754972 8.01054395103592 C 22.83478980837472 21.52881075467507 2.88641367169019 C 31.29749170596747 27.92761235061107 8.24902252574479 C 30.07694948907275 29.09971962647489 18.86916383247999 C 21.91474055632178 21.94174133736146 23.76333770494260 C 31.27662255141090 19.62113445759142 20.28472152981082 C 28.16934560440448 8.17087591784858 18.47576582373868 C 27.80692422818900 10.03252789169431 6.52163872246632 C 33.10540610113515 20.64902790594624 8.33793531533539 C 19.41153456792059 14.50056398573844 2.75889755870795 C 20.60251779270310 3.78338412565668 7.81427497368713 C 21.98495480448229 3.96666387962299 18.48893886834025 C 19.80604039269788 14.44113735632547 23.65309482824766 H 5.95777677053360 14.35999567236088 4.99415658320712 H 6.52544227439357 17.70920770346976 5.33597167899809 H 6.28177046962129 15.75359944619898 8.08957761716219 H 11.74575485706082 5.33288805225321 6.69978864857043 H 14.18450723842093 4.18690397050636 8.75836654982422 H 14.81887465475866 6.75739880709164 6.61040673446930 H 5.95366226795192 17.21951118458860 19.35926269484015 H 3.95923239557617 14.49067961639440 19.15484472333214 H 3.38272728013706 17.13991345600100 17.12271553285870 H 14.93119422519168 6.74733855337823 20.62632493092237 H 12.96728710525189 7.08936447268488 17.88379531063510 H 11.55898410808888 6.99936143962154 20.97858378900545 H 4.14052139676911 23.56507578462788 20.34332644583341 H 3.70647973489791 21.56131635704974 17.63519210680264 H 3.03444087770229 24.87497120312498 17.40295806404367 H 3.16936965683859 24.78764765619797 8.46102038716139 H 4.96559769085203 25.00297208566035 5.57674239701027 H 5.83536889529257 26.87519333740742 8.27965417742816 H 14.39335969794563 19.14029024924896 3.40726115222194 H 17.01791745790728 20.78969090027185 2.01575798660602 H 13.84454439359617 21.63385511952209 1.17020385489359 H 15.19438498843231 21.78889001015159 22.89466568426911 H 15.85485821718610 18.79465984176505 24.33793228837208 H 12.98290411564337 20.43822532087015 25.10683548506280 H 12.08097575920781 30.94345803411533 21.18558900344845 H 10.19630989180912 28.14982817283484 20.72373835679925 H 11.52455764068213 29.75592510341717 18.04899479998544 H 22.41248313598012 33.79773839081582 19.76378738643898 H 25.04821355583591 33.08432800145066 17.75365812295105 H 23.80534020154747 30.71144013256136 19.86097691756457 H 22.50080695651907 31.60155563146560 8.56183458684952 H 21.60829539449245 32.59630153937082 5.43356269755674 H 24.26085439429887 30.51830980511302 5.87590451466963 H 8.59778298487528 30.48051415066720 8.90647482319736 H 10.51652406494751 28.68543019086490 6.73283506599563 H 10.85428674132919 32.04888891069381 6.92091878534086 H 21.80082887273119 19.93451444753713 2.05614476170484 H 23.96216546028176 22.42006497041690 1.38464684428168 H 21.51408215366783 22.90610114459600 3.68944487244347 H 31.36723729637981 28.11701298229829 6.17985675546404 H 32.44343490915879 26.31274269530580 8.85059992458768 H 32.01984833848782 29.66126803773538 9.14056718294340 H 28.75007884598798 30.55556449521995 18.23882897452998 H 31.95546996333350 29.47429374447279 18.06085838532486 H 30.18645819771950 29.08616256306856 20.94492380018418 H 20.11826519117365 21.14250632427272 24.42789273456747 H 22.85884705562608 22.93321356876542 25.32568007178438 H 23.14321969664080 20.43120283780747 23.05294763649712 H 31.15095007035401 21.56143646048334 21.01364228098388 H 31.92197369660425 19.65950365147508 18.31407120754264 H 32.60250918575649 18.51599378625395 21.44368585307189 H 28.04291812295859 6.35543013448303 17.47105351725778 H 26.46256340636807 8.47456968001389 19.61787265612913 H 29.85481367407366 8.17662718970588 19.69582258888916 H 28.10930327009464 9.54148296251612 8.51510446413200 H 29.60038377941426 9.92622854272016 5.47439662721016 H 26.41014120746410 8.73443187587851 5.69822774197214 H 34.17121582704407 22.15959794691900 9.28722423735939 H 31.68218994664235 21.46624558118631 7.06588703876210 H 34.41695534179644 19.47666873903860 7.22985172059114 H 21.30980992350776 14.82615721137929 3.52539059680912 H 18.61471990471438 16.27764686233914 2.04104117100426 H 19.50919923288579 13.10921724976143 1.21835905976622 H 18.59199942326768 3.64086014983017 8.28067873024134 H 21.63670432385143 2.22895966403548 8.72880532972490 H 20.86287337527196 3.69138708004241 5.75448449565017 H 23.94226286473333 4.44975471343559 18.02674347139516 H 21.47748042629805 2.17122444910849 17.56973299349799 H 21.76270423775400 3.79737622480397 20.54828519081797 H 20.10406388611624 16.35236466611650 24.40509394098042 H 20.07375757535173 13.04424114478514 25.16989947065952 H 17.89400813894611 14.29009310239934 22.86694009121528 $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 -37.598721 7 39 9 40 42.667152 40 9 31 10 -37.814272 10 31 23 28 42.470518 28 23 12 14 -37.724355 14 12 6 13 42.610309 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 8.357512 9.763691 9.332855 2 S 6.766520 9.670008 11.155894 3 Au 9.000479 11.245882 4.622725 4 S 7.944567 12.358338 2.753740 5 Au 9.524763 12.951027 7.017125 6 Au 11.843982 14.477521 7.672746 7 Au 6.841537 13.676073 6.382701 8 Au 7.683045 8.115343 6.938310 9 Au 5.176806 9.354027 7.486797 10 Au 8.406969 5.424555 6.336845 11 Au 12.310118 11.881286 7.062934 12 Au 13.613269 10.591937 9.100908 13 Au 11.376488 13.473497 5.036290 14 Au 14.780085 10.919643 6.511546 15 Au 7.213872 11.058284 6.954951 16 S 3.619141 7.716247 8.270602 17 S 16.768806 9.865400 5.699362 18 Au 12.797950 8.937069 7.041933 19 Au 10.567916 11.468828 9.393608 20 S 11.236594 12.835346 11.270814 21 Au 11.636569 10.317051 4.666385 22 S 13.172667 10.746412 2.838603 23 Au 12.939714 6.150305 7.615658 24 S 10.721893 14.993424 3.258540 25 S 11.194935 16.620182 8.518397 26 Au 10.468990 7.058746 6.983682 27 S 15.105632 5.611274 8.489783 28 Au 12.347843 7.138174 4.991750 29 S 14.046693 7.000115 3.260710 30 S 14.913014 9.588547 10.886303 31 Au 8.661193 6.514920 8.967963 32 S 7.112317 5.847416 10.713536 33 S 6.515376 4.250058 5.460063 34 S 6.792579 15.923644 5.565230 35 Au 10.942595 8.704975 9.376469 36 S 11.751104 7.377479 11.232395 37 Au 9.510115 8.504164 4.609256 38 S 9.151285 7.014110 2.740597 39 Au 7.612081 12.831086 9.006069 40 Au 6.385292 9.451740 4.894165 41 S 5.463622 8.103833 3.093561 42 S 7.766792 14.455519 10.803576 43 Au 5.397947 6.765040 9.438765 44 Au 5.969392 6.214400 4.336486 45 Au 9.449359 15.522687 9.603686 46 Au 8.790516 15.456518 4.464852 47 Au 15.009839 7.633574 9.632738 48 Au 15.382757 8.403496 4.531588 49 Au 10.353731 5.320224 3.792544 50 S 11.609169 3.583962 4.717505 51 Au 11.002018 3.753307 6.963331 52 Au 11.135458 5.417462 10.152983 53 S 10.476128 3.389183 9.204824 54 Au 13.983863 12.634025 3.934026 55 S 14.819890 14.591009 4.884753 56 Au 14.911029 13.996472 7.142413 57 Au 13.287746 13.289547 10.268508 58 S 15.406081 13.740239 9.410852 59 Au 5.858400 12.127008 3.761462 60 S 3.709726 11.862607 4.621515 61 Au 4.086449 12.243765 6.894863 62 Au 5.393067 11.205932 10.087545 63 S 3.971034 12.800187 9.160820 64 Au 10.001959 10.000950 6.999433 65 C 3.660660 8.373669 3.236655 66 C 7.089556 3.109895 4.149408 67 C 2.569836 8.478054 9.561865 68 C 6.988146 4.035321 10.516682 69 C 2.259803 12.407416 9.669078 70 C 2.680792 13.260306 4.049608 71 C 7.975339 11.096964 1.434332 72 C 7.597716 10.599034 12.489163 73 C 6.260016 15.469119 10.601163 74 C 12.345284 17.099672 9.858743 75 C 11.839331 16.421728 3.477364 76 C 5.538459 16.045325 4.238997 77 C 12.083650 11.392556 1.527424 78 C 16.561919 14.778656 4.365195 79 C 15.916036 15.398908 9.985131 80 C 11.596781 11.611069 12.575017 81 C 16.550876 10.383057 10.734212 82 C 14.906576 4.323841 9.776954 83 C 14.714791 5.308985 3.451103 84 C 17.518626 10.926995 4.412245 85 C 10.272142 7.673368 1.459946 86 C 10.902383 2.002081 4.135136 87 C 11.633937 2.099068 9.783925 88 C 10.480905 7.641921 12.516679 89 H 3.152720 7.598982 2.642794 90 H 3.453115 9.371309 2.823675 91 H 3.324170 8.336446 4.280820 92 H 6.215586 2.822043 3.545375 93 H 7.506118 2.215614 4.634728 94 H 7.841811 3.575861 3.498077 95 H 3.150542 9.112173 10.244481 96 H 2.095136 7.668137 10.136307 97 H 1.790062 9.070052 9.060951 98 H 7.901248 3.570538 10.914981 99 H 6.861993 3.751530 9.463697 100 H 6.116751 3.703903 11.101388 101 H 2.191070 12.470101 10.765225 102 H 1.961385 11.409757 9.332142 103 H 1.605757 13.163268 9.209249 104 H 1.677158 13.117058 4.477379 105 H 2.627681 13.231003 2.951085 106 H 3.087944 14.221740 4.381404 107 H 7.616638 10.128605 1.803045 108 H 9.005494 11.001431 1.066693 109 H 7.326217 11.448143 0.619245 110 H 8.040522 11.530184 12.115335 111 H 8.390030 9.945706 12.879079 112 H 6.870257 10.815443 13.285965 113 H 6.392977 16.374573 11.210931 114 H 5.395655 14.896248 10.966530 115 H 6.098533 15.746157 9.551117 116 H 11.860175 17.884993 10.458546 117 H 13.254944 17.507472 9.394831 118 H 12.597244 16.251794 10.509976 119 H 11.906914 16.722823 4.530728 120 H 11.434617 17.249220 2.875318 121 H 12.838291 16.149594 3.109395 122 H 4.549751 16.129593 4.713104 123 H 5.565105 15.179676 3.562863 124 H 5.743841 16.959542 3.662392 125 H 11.536502 10.548891 1.088065 126 H 12.680232 11.864187 0.732724 127 H 11.384762 12.121387 1.952370 128 H 16.598827 14.878883 3.270239 129 H 17.168326 13.924104 4.683536 130 H 16.944174 15.696067 4.836980 131 H 15.213887 16.169308 9.651573 132 H 16.910106 15.597125 9.557395 133 H 15.973986 15.391734 11.083576 134 H 10.646127 11.188133 12.926684 135 H 12.096381 12.135734 13.401773 136 H 12.246864 10.811727 12.199095 137 H 16.484373 11.409821 11.119941 138 H 16.892381 10.403361 9.691389 139 H 17.252505 9.798242 11.347510 140 H 14.839673 3.363149 9.245283 141 H 14.003385 4.484549 10.381331 142 H 15.798487 4.326885 10.422580 143 H 14.874803 5.049135 4.505999 144 H 15.663849 5.252734 2.896926 145 H 13.975645 4.622062 3.015372 146 H 18.082629 11.726354 4.914587 147 H 16.765493 11.359448 3.739106 148 H 18.212668 10.306609 3.825873 149 H 11.276666 7.845665 1.865556 150 H 9.850486 8.613760 1.080072 151 H 10.323824 6.937099 0.644728 152 H 9.838462 1.926660 4.381946 153 H 11.449651 1.179515 4.619085 154 H 11.040157 1.953398 3.045142 155 H 12.669700 2.354709 9.539342 156 H 11.365393 1.148962 9.297502 157 H 11.516327 2.009485 10.873684 158 H 10.638612 8.653299 12.914620 159 H 10.622575 6.902715 13.319337 160 H 9.469101 7.561992 12.100664 ---------------------------------------------------------------------- internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 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 -18981.185174Ha -23.0027638Ha 1.35E-01 0.0m 1 Ef -18979.230617Ha -21.0482065Ha 8.32E-02 0.1m 2 Ef -18978.763365Ha -20.5809554Ha 4.96E-02 0.1m 3 Ef -18978.703469Ha -20.5210591Ha 2.98E-02 0.1m 4 Ef -18978.650140Ha -20.4677301Ha 1.04E-02 0.1m 5 Ef -18978.642637Ha -20.4602271Ha 3.43E-03 0.1m 6 Ef -18978.641614Ha -20.4592038Ha 1.72E-03 0.2m 7 Ef -18978.641339Ha -20.4589288Ha 7.62E-04 0.2m 8 Ef -18978.641207Ha -20.4587970Ha 3.84E-04 0.2m 9 Ef -18978.641148Ha -20.4587380Ha 1.59E-04 0.2m 10 Ef -18978.641130Ha -20.4587199Ha 6.65E-05 0.2m 11 Ef -18978.641129Ha -20.4587194Ha 3.26E-05 0.3m 12 Ef -18978.641128Ha -20.4587183Ha 1.83E-05 0.3m 13 Ef -18978.641128Ha -20.4587179Ha 1.14E-05 0.3m 14 Ef -18978.641127Ha -20.4587166Ha 6.28E-06 0.3m 15 Ef -18978.641126Ha -20.4587158Ha 3.20E-06 0.3m 16 Ef -18978.641125Ha -20.4587153Ha 1.94E-06 0.4m 17 Ef -18978.641125Ha -20.4587151Ha 1.26E-06 0.4m 18 Ef -18978.641125Ha -20.4587150Ha 8.22E-07 0.4m 19 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16095Ha -4.380eV Energy of Lowest Unoccupied Molecular Orbital: -0.11484Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.793408 18.450703 17.636539 0.003104 0.001775 0.001006 df S 12.786870 18.273667 21.081584 -0.000758 0.006615 -0.000564 df Au 17.008440 21.251638 8.735685 0.000760 -0.003392 -0.001609 df S 15.013055 23.353873 5.203814 -0.004932 -0.004153 0.000123 df Au 17.999194 24.473895 13.260444 -0.000633 0.002298 0.000054 df Au 22.381882 27.358549 14.499389 -0.000769 -0.001513 -0.000187 df Au 12.928631 25.844032 12.061556 0.001416 -0.001107 -0.000183 df Au 14.518852 15.335776 13.111506 -0.001901 -0.001689 -0.000379 df Au 9.782746 17.676549 14.147995 0.001386 -0.000571 0.000165 df Au 15.886868 10.250923 11.974901 0.000091 0.001951 0.000211 df Au 23.262751 22.452377 13.347010 0.001077 0.000775 0.000272 df Au 25.725351 20.015859 17.198225 0.000780 0.000996 -0.002059 df Au 21.498447 25.461218 9.517210 0.000664 0.000207 0.002395 df Au 27.930312 20.635134 12.305038 -0.001797 -0.001080 0.000003 df Au 13.632243 20.897128 13.142953 -0.000886 0.000744 0.000269 df S 6.839186 14.581593 15.629173 0.003156 -0.001371 0.003813 df S 31.688451 18.642903 10.770233 -0.002439 -0.002958 -0.004368 df Au 24.184621 16.888612 13.307325 0.002385 -0.000977 0.000143 df Au 19.970466 21.672945 17.751346 0.000426 -0.002963 0.001458 df S 21.234086 24.255289 21.298752 0.006209 -0.002700 -0.000092 df Au 21.989928 19.496401 8.818190 -0.003524 0.001049 -0.000712 df S 24.892732 20.307775 5.364182 -0.002345 0.006922 0.000426 df Au 24.452515 11.622393 14.391509 -0.000726 0.001342 -0.000081 df S 20.261441 28.333466 6.157748 -0.004068 0.005693 0.003443 df S 21.155360 31.407591 16.097437 -0.003636 -0.002083 0.004111 df Au 19.783523 13.339096 13.197246 -0.000068 -0.000771 -0.000010 df S 28.545508 10.603771 16.043364 -0.000094 0.003720 0.004216 df Au 23.334041 13.489194 9.433041 -0.000242 -0.001084 0.001679 df S 26.544403 13.228301 6.161849 0.005887 0.001134 0.004143 df S 28.181513 18.119727 20.572131 0.004421 -0.005235 -0.003630 df Au 16.367283 12.311415 16.946994 0.000887 -0.000892 -0.002345 df S 13.440330 11.050014 20.245649 -0.006861 -0.001429 -0.003818 df S 12.312277 8.031447 10.318023 -0.001193 0.003868 -0.004474 df S 12.836114 30.091327 10.516760 0.003822 -0.000907 -0.003964 df Au 20.678509 16.450019 17.718959 -0.003297 0.001562 0.001029 df S 22.206369 13.941415 21.226151 -0.005255 -0.003889 -0.000582 df Au 17.971513 16.070540 8.710232 0.002291 0.002470 -0.000807 df S 17.293423 13.254748 5.178977 0.006422 -0.002071 -0.000127 df Au 14.384748 24.247238 17.019003 -0.001035 -0.000133 -0.002073 df Au 12.066453 17.861199 9.248631 -0.000612 0.000932 0.002550 df S 10.324750 15.314024 5.845984 -0.002656 -0.006192 0.003127 df S 14.677109 27.316972 20.415801 0.001902 0.006439 -0.003612 df Au 10.200641 12.784074 17.836681 0.001656 0.000470 -0.000129 df Au 11.280516 11.743514 8.194770 0.001040 0.001713 0.000211 df Au 17.856701 29.333627 18.148337 0.000477 -0.001300 -0.000453 df Au 16.611668 29.208585 8.437348 0.000528 -0.001229 0.000664 df Au 28.364485 14.425365 18.203236 -0.001242 0.000376 -0.001270 df Au 29.069197 15.880306 8.563460 -0.001936 -0.000210 -0.000015 df Au 19.565716 10.053767 7.166869 0.001184 0.000531 0.000631 df S 21.938149 6.772707 8.914793 -0.007050 0.001334 0.001937 df Au 20.790800 7.092722 13.158789 -0.000244 0.000801 0.000311 df Au 21.042966 10.237520 19.186357 -0.000748 0.001578 -0.000113 df S 19.797013 6.404628 17.394597 0.006247 0.002881 -0.001934 df Au 26.425670 23.874847 7.434232 -0.001538 0.000674 0.000944 df S 28.005534 27.573011 9.230845 0.002898 -0.005836 0.001470 df Au 28.177760 26.449499 13.497205 -0.000578 -0.000589 0.000478 df Au 25.110200 25.113604 19.404668 0.000828 -0.001257 -0.000963 df S 29.113274 25.965289 17.783933 -0.005562 0.003847 -0.002245 df Au 11.070772 22.916724 7.108132 -0.000678 -0.001732 0.000585 df S 7.010365 22.417078 8.733397 0.004063 0.005339 0.002145 df Au 7.722270 23.137362 13.029402 0.000465 -0.000409 -0.000127 df Au 10.191419 21.176143 19.062697 0.001870 0.000701 -0.000223 df S 7.504167 24.188847 17.311441 -0.000427 -0.007006 -0.001834 df Au 18.900964 18.899057 13.227012 -0.000134 0.000146 -0.000083 df C 6.917644 15.823941 6.116392 0.003436 -0.000135 -0.000015 df C 13.397320 5.876849 7.841245 0.000929 0.002444 0.004431 df C 4.856286 16.021200 18.069306 0.003207 0.000679 -0.004018 df C 13.205682 7.625652 19.873649 0.003263 0.004477 0.000173 df C 4.270409 23.446619 18.271909 0.003882 0.001167 0.000317 df C 5.065962 25.058348 7.652651 0.002028 -0.004110 -0.000213 df C 15.071206 20.970223 2.710495 0.002789 0.003060 0.003743 df C 14.357602 20.029272 23.601098 -0.002566 -0.002176 -0.003045 df C 11.829716 29.232398 20.033294 0.002468 -0.004641 0.000328 df C 23.329206 32.313697 18.630325 -0.000815 -0.002800 -0.004462 df C 22.373093 31.032569 6.571265 -0.000533 -0.005509 -0.000268 df C 10.466171 30.321269 8.010544 0.001671 -0.001606 0.004358 df C 22.834790 21.528811 2.886414 0.003706 -0.003821 0.004164 df C 31.297492 27.927612 8.249023 -0.004396 0.000510 -0.000506 df C 30.076949 29.099720 18.869164 -0.000615 -0.004109 0.000166 df C 21.914741 21.941741 23.763338 -0.003806 0.002729 -0.003364 df C 31.276623 19.621134 20.284722 -0.005402 0.000660 -0.000005 df C 28.169346 8.170876 18.475766 -0.000538 0.002990 -0.001134 df C 27.806924 10.032528 6.521639 -0.001440 0.002909 -0.000340 df C 33.105406 20.649028 8.337935 -0.002528 -0.000953 0.004321 df C 19.411535 14.500564 2.758898 -0.004934 0.000879 0.003491 df C 20.602518 3.783384 7.814275 0.003129 0.002783 0.000921 df C 21.984955 3.966664 18.488939 -0.003523 0.002185 -0.000793 df C 19.806040 14.441137 23.653095 0.003415 -0.000838 -0.002886 df H 5.957777 14.359996 4.994157 -0.000582 -0.001595 -0.000965 df H 6.525442 17.709208 5.335972 0.000393 0.001648 -0.000373 df H 6.281770 15.753599 8.089578 -0.000748 0.000094 0.001075 df H 11.745755 5.332888 6.699789 -0.001336 0.000109 -0.001010 df H 14.184507 4.186904 8.758367 0.000238 -0.001481 0.000097 df H 14.818875 6.757399 6.610407 0.000097 0.000006 -0.001808 df H 5.953662 17.219511 19.359263 -0.000330 -0.000188 0.001514 df H 3.959232 14.490680 19.154845 -0.000282 -0.001138 0.001133 df H 3.382727 17.139913 17.122716 -0.001620 0.000519 -0.000144 df H 14.931194 6.747339 20.626325 0.000460 -0.002123 0.000594 df H 12.967287 7.089364 17.883795 -0.000490 -0.000327 -0.000983 df H 11.558984 6.999361 20.978584 -0.001398 0.000377 0.001090 df H 4.140521 23.565076 20.343326 -0.001002 -0.000312 0.001760 df H 3.706480 21.561316 17.635192 0.000063 -0.000044 -0.000579 df H 3.034441 24.874971 17.402958 -0.000748 0.001189 -0.001090 df H 3.169370 24.787648 8.461020 -0.001434 -0.000375 0.001127 df H 4.965598 25.002972 5.576742 -0.000435 0.000575 -0.002009 df H 5.835369 26.875193 8.279654 0.000086 0.000597 0.000896 df H 14.393360 19.140290 3.407261 -0.000288 0.000170 0.000472 df H 17.017917 20.789691 2.015758 0.000490 -0.001202 -0.001275 df H 13.844544 21.633855 1.170204 -0.000974 0.001010 -0.000437 df H 15.194385 21.788890 22.894666 0.000858 -0.000305 -0.000597 df H 15.854858 18.794660 24.337932 0.000934 -0.000539 -0.000393 df H 12.982904 20.438225 25.106835 -0.001022 0.000456 0.001721 df H 12.080976 30.943458 21.185589 0.000858 0.000516 0.000872 df H 10.196310 28.149828 20.723738 -0.002204 0.000477 0.000565 df H 11.524558 29.755925 18.048995 0.000133 0.000791 -0.000996 df H 22.412483 33.797738 19.763787 -0.000900 0.000938 0.001250 df H 25.048214 33.084328 17.753658 0.001064 0.000900 -0.000003 df H 23.805340 30.711440 19.860977 -0.000017 0.000288 0.001569 df H 22.500807 31.601556 8.561835 -0.000187 0.000561 0.000981 df H 21.608295 32.596302 5.433563 -0.001129 0.000495 -0.001192 df H 24.260854 30.518310 5.875905 0.001596 0.001263 -0.000562 df H 8.597783 30.480514 8.906475 -0.001352 0.000587 -0.000043 df H 10.516524 28.685430 6.732835 0.000004 0.000095 -0.001896 df H 10.854287 32.048889 6.920919 0.000598 0.000558 -0.000763 df H 21.800829 19.934514 2.056145 0.000261 0.000951 -0.002028 df H 23.962165 22.420065 1.384647 -0.001374 -0.000193 -0.002908 df H 21.514082 22.906101 3.689445 0.001147 -0.000375 0.002283 df H 31.367237 28.117013 6.179857 0.000930 0.000121 -0.001739 df H 32.443435 26.312743 8.850600 0.000053 -0.000315 0.000724 df H 32.019848 29.661268 9.140567 0.000475 0.001081 0.001229 df H 28.750079 30.555564 18.238829 -0.000125 -0.000085 -0.000677 df H 31.955470 29.474294 18.060858 0.001209 0.000256 -0.001122 df H 30.186458 29.086163 20.944924 0.000218 0.000881 0.001877 df H 20.118265 21.142506 24.427893 -0.000242 -0.001293 0.001260 df H 22.858847 22.933214 25.325680 0.000612 0.000787 0.000227 df H 23.143220 20.431203 23.052948 0.000356 0.000177 -0.000717 df H 31.150950 21.561436 21.013642 0.001494 0.001391 0.000623 df H 31.921974 19.659504 18.314071 0.000684 -0.000467 -0.000870 df H 32.602509 18.515994 21.443686 0.000097 -0.001281 0.001088 df H 28.042918 6.355430 17.471054 -0.000057 -0.000522 -0.001711 df H 26.462563 8.474570 19.617873 -0.000876 -0.000602 0.000647 df H 29.854814 8.176627 19.695823 0.001711 -0.000146 0.001400 df H 28.109303 9.541483 8.515104 0.000183 -0.000552 0.001243 df H 29.600384 9.926229 5.474397 0.001686 0.000272 -0.000974 df H 26.410141 8.734432 5.698228 -0.001581 -0.000372 -0.000443 df H 34.171216 22.159598 9.287224 0.001168 0.001124 0.000130 df H 31.682190 21.466246 7.065887 0.000135 0.000148 -0.001921 df H 34.416955 19.476669 7.229852 0.000302 -0.000936 -0.000877 df H 21.309810 14.826157 3.525391 0.000264 -0.000538 0.000670 df H 18.614720 16.277647 2.041041 0.000813 0.001001 -0.001367 df H 19.509199 13.109217 1.218359 -0.000009 -0.001112 -0.000337 df H 18.591999 3.640860 8.280679 -0.000283 0.000136 0.000642 df H 21.636704 2.228960 8.728805 -0.000129 -0.002082 0.000677 df H 20.862873 3.691387 5.754484 0.000111 0.000128 -0.001528 df H 23.942263 4.449755 18.026743 -0.000015 0.000159 -0.000505 df H 21.477480 2.171224 17.569733 0.000644 -0.002082 -0.000948 df H 21.762704 3.797376 20.548285 -0.000295 0.000060 0.001468 df H 20.104064 16.352365 24.405094 -0.000079 0.000933 -0.000272 df H 20.073758 13.044241 25.169899 0.000143 -0.001068 0.001631 df H 17.894008 14.290093 22.866940 -0.000325 0.000895 -0.000787 df binding energy -20.8640402Ha -567.73966eV -13092.644kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0316794Ha Electrostatic = -1.1774978Ha Exchange-correlation = 7.4445399Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4053253Ha ===================== Total DFT-D energy = -18979.0464503Ha Total Energy Binding E Time Iter Ef -18979.046450Ha -20.8640402Ha 0.5m 20 Df binding energy extrapolated to T=0K -20.8640402 Ha -567.73966 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.357512 9.763691 9.332855 2 S 6.766520 9.670008 11.155894 3 Au 9.000479 11.245882 4.622725 4 S 7.944567 12.358338 2.753740 5 Au 9.524763 12.951027 7.017125 6 Au 11.843982 14.477521 7.672746 7 Au 6.841537 13.676073 6.382701 8 Au 7.683045 8.115343 6.938310 9 Au 5.176806 9.354027 7.486797 10 Au 8.406969 5.424555 6.336845 11 Au 12.310118 11.881286 7.062934 12 Au 13.613269 10.591937 9.100908 13 Au 11.376488 13.473497 5.036290 14 Au 14.780085 10.919643 6.511546 15 Au 7.213872 11.058284 6.954951 16 S 3.619141 7.716247 8.270602 17 S 16.768806 9.865400 5.699362 18 Au 12.797950 8.937069 7.041933 19 Au 10.567916 11.468828 9.393608 20 S 11.236594 12.835346 11.270814 21 Au 11.636569 10.317051 4.666385 22 S 13.172667 10.746412 2.838603 23 Au 12.939714 6.150305 7.615658 24 S 10.721893 14.993424 3.258540 25 S 11.194935 16.620182 8.518397 26 Au 10.468990 7.058746 6.983682 27 S 15.105632 5.611274 8.489783 28 Au 12.347843 7.138174 4.991750 29 S 14.046693 7.000115 3.260710 30 S 14.913014 9.588547 10.886303 31 Au 8.661193 6.514920 8.967963 32 S 7.112317 5.847416 10.713536 33 S 6.515376 4.250058 5.460063 34 S 6.792579 15.923644 5.565230 35 Au 10.942595 8.704975 9.376469 36 S 11.751104 7.377479 11.232395 37 Au 9.510115 8.504164 4.609256 38 S 9.151285 7.014110 2.740597 39 Au 7.612081 12.831086 9.006069 40 Au 6.385292 9.451740 4.894165 41 S 5.463622 8.103833 3.093561 42 S 7.766792 14.455519 10.803576 43 Au 5.397947 6.765040 9.438765 44 Au 5.969392 6.214400 4.336486 45 Au 9.449359 15.522687 9.603686 46 Au 8.790516 15.456518 4.464852 47 Au 15.009839 7.633574 9.632738 48 Au 15.382757 8.403496 4.531588 49 Au 10.353731 5.320224 3.792544 50 S 11.609169 3.583962 4.717505 51 Au 11.002018 3.753307 6.963331 52 Au 11.135458 5.417462 10.152983 53 S 10.476128 3.389183 9.204824 54 Au 13.983863 12.634025 3.934026 55 S 14.819890 14.591009 4.884753 56 Au 14.911029 13.996472 7.142413 57 Au 13.287746 13.289547 10.268508 58 S 15.406081 13.740239 9.410852 59 Au 5.858400 12.127008 3.761462 60 S 3.709726 11.862607 4.621515 61 Au 4.086449 12.243765 6.894863 62 Au 5.393067 11.205932 10.087545 63 S 3.971034 12.800187 9.160820 64 Au 10.001959 10.000950 6.999433 65 C 3.660660 8.373669 3.236655 66 C 7.089556 3.109895 4.149408 67 C 2.569836 8.478054 9.561865 68 C 6.988146 4.035321 10.516682 69 C 2.259803 12.407416 9.669078 70 C 2.680792 13.260306 4.049608 71 C 7.975339 11.096964 1.434332 72 C 7.597716 10.599034 12.489163 73 C 6.260016 15.469119 10.601163 74 C 12.345284 17.099672 9.858743 75 C 11.839331 16.421728 3.477364 76 C 5.538459 16.045325 4.238997 77 C 12.083650 11.392556 1.527424 78 C 16.561919 14.778656 4.365195 79 C 15.916036 15.398908 9.985131 80 C 11.596781 11.611069 12.575017 81 C 16.550876 10.383057 10.734212 82 C 14.906576 4.323841 9.776954 83 C 14.714791 5.308985 3.451103 84 C 17.518626 10.926995 4.412245 85 C 10.272142 7.673368 1.459946 86 C 10.902383 2.002081 4.135136 87 C 11.633937 2.099068 9.783925 88 C 10.480905 7.641921 12.516679 89 H 3.152720 7.598982 2.642794 90 H 3.453115 9.371309 2.823675 91 H 3.324170 8.336446 4.280820 92 H 6.215586 2.822043 3.545375 93 H 7.506118 2.215614 4.634728 94 H 7.841811 3.575861 3.498077 95 H 3.150542 9.112173 10.244481 96 H 2.095136 7.668137 10.136307 97 H 1.790062 9.070052 9.060951 98 H 7.901248 3.570538 10.914981 99 H 6.861993 3.751530 9.463697 100 H 6.116751 3.703903 11.101388 101 H 2.191070 12.470101 10.765225 102 H 1.961385 11.409757 9.332142 103 H 1.605757 13.163268 9.209249 104 H 1.677158 13.117058 4.477379 105 H 2.627681 13.231003 2.951085 106 H 3.087944 14.221740 4.381404 107 H 7.616638 10.128605 1.803045 108 H 9.005494 11.001431 1.066693 109 H 7.326217 11.448143 0.619245 110 H 8.040522 11.530184 12.115335 111 H 8.390030 9.945706 12.879079 112 H 6.870257 10.815443 13.285965 113 H 6.392977 16.374573 11.210931 114 H 5.395655 14.896248 10.966530 115 H 6.098533 15.746157 9.551117 116 H 11.860175 17.884993 10.458546 117 H 13.254944 17.507472 9.394831 118 H 12.597244 16.251794 10.509976 119 H 11.906914 16.722823 4.530728 120 H 11.434617 17.249220 2.875318 121 H 12.838291 16.149594 3.109395 122 H 4.549751 16.129593 4.713104 123 H 5.565105 15.179676 3.562863 124 H 5.743841 16.959542 3.662392 125 H 11.536502 10.548891 1.088065 126 H 12.680232 11.864187 0.732724 127 H 11.384762 12.121387 1.952370 128 H 16.598827 14.878883 3.270239 129 H 17.168326 13.924104 4.683536 130 H 16.944174 15.696067 4.836980 131 H 15.213887 16.169308 9.651573 132 H 16.910106 15.597125 9.557395 133 H 15.973986 15.391734 11.083576 134 H 10.646127 11.188133 12.926684 135 H 12.096381 12.135734 13.401773 136 H 12.246864 10.811727 12.199095 137 H 16.484373 11.409821 11.119941 138 H 16.892381 10.403361 9.691389 139 H 17.252505 9.798242 11.347510 140 H 14.839673 3.363149 9.245283 141 H 14.003385 4.484549 10.381331 142 H 15.798487 4.326885 10.422580 143 H 14.874803 5.049135 4.505999 144 H 15.663849 5.252734 2.896926 145 H 13.975645 4.622062 3.015372 146 H 18.082629 11.726354 4.914587 147 H 16.765493 11.359448 3.739106 148 H 18.212668 10.306609 3.825873 149 H 11.276666 7.845665 1.865556 150 H 9.850486 8.613760 1.080072 151 H 10.323824 6.937099 0.644728 152 H 9.838462 1.926660 4.381946 153 H 11.449651 1.179515 4.619085 154 H 11.040157 1.953398 3.045142 155 H 12.669700 2.354709 9.539342 156 H 11.365393 1.148962 9.297502 157 H 11.516327 2.009485 10.873684 158 H 10.638612 8.653299 12.914620 159 H 10.622575 6.902715 13.319337 160 H 9.469101 7.561992 12.100664 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.003470 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.188175 Norm of Displacement of Cartesian Coordinates: 1.493858 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18979.0464503 0.0000000 0.014778 0.456099 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.208640E+02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.147783E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.456099E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.637800Ha -20.4553904Ha 1.56E-02 0.6m 1 Ef -18978.638663Ha -20.4562527Ha 1.21E-02 0.6m 2 Ef -18978.647013Ha -20.4646027Ha 2.70E-03 0.6m 3 Ef -18978.646486Ha -20.4640761Ha 9.14E-04 0.6m 4 Ef -18978.646385Ha -20.4639752Ha 4.90E-04 0.7m 5 Ef -18978.646377Ha -20.4639667Ha 2.55E-04 0.7m 6 Ef -18978.646395Ha -20.4639851Ha 9.39E-05 0.7m 7 Ef -18978.646408Ha -20.4639979Ha 4.35E-05 0.7m 8 Ef -18978.646412Ha -20.4640018Ha 2.16E-05 0.7m 9 Ef -18978.646414Ha -20.4640035Ha 1.25E-05 0.8m 10 Ef -18978.646415Ha -20.4640045Ha 7.19E-06 0.8m 11 Ef -18978.646415Ha -20.4640054Ha 3.12E-06 0.8m 12 Ef -18978.646416Ha -20.4640056Ha 1.84E-06 0.8m 13 Ef -18978.646416Ha -20.4640059Ha 1.10E-06 0.8m 14 Ef -18978.646416Ha -20.4640061Ha 6.07E-07 0.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16091Ha -4.379eV Energy of Lowest Unoccupied Molecular Orbital: -0.11522Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.743880 18.417911 17.618634 -0.001199 0.001149 0.000138 df S 12.702105 18.228287 21.036751 -0.001386 0.004035 -0.000828 df Au 16.991111 21.286959 8.757237 -0.001503 0.000308 -0.000772 df S 15.020817 23.422081 5.225610 -0.003240 -0.001945 0.000515 df Au 17.981833 24.457265 13.257528 0.000022 0.001407 -0.000131 df Au 22.356901 27.351625 14.506029 -0.001148 -0.001026 0.000749 df Au 12.895473 25.820286 12.039773 0.000588 -0.000714 -0.001612 df Au 14.509332 15.325299 13.117177 -0.001770 -0.000893 -0.000203 df Au 9.769377 17.655962 14.161562 0.001175 -0.001224 0.001053 df Au 15.889855 10.228900 11.966891 -0.000367 0.001313 -0.001069 df Au 23.243014 22.444548 13.344696 0.000249 0.000191 0.000082 df Au 25.698412 20.013036 17.208080 0.000598 0.000073 -0.001395 df Au 21.477942 25.440499 9.502783 -0.000709 0.000355 0.002120 df Au 27.915740 20.645795 12.288002 -0.001091 -0.000897 -0.001343 df Au 13.616602 20.879281 13.142233 0.000120 0.000618 0.000369 df S 6.815846 14.566621 15.641620 0.002610 -0.001031 0.002969 df S 31.682516 18.673571 10.745517 -0.002312 -0.001988 -0.003241 df Au 24.165764 16.881544 13.310338 0.001291 -0.001085 0.000194 df Au 19.948948 21.705854 17.733536 0.001736 0.000831 0.000728 df S 21.198851 24.320053 21.268692 0.003582 -0.001309 -0.000423 df Au 22.014543 19.465525 8.839877 0.000438 0.001494 0.000046 df S 24.942422 20.252755 5.398551 -0.000311 0.004084 0.000085 df Au 24.443318 11.617219 14.411475 -0.000331 0.001279 0.001024 df S 20.232544 28.296556 6.132987 -0.003459 0.004249 0.002438 df S 21.139690 31.407911 16.096461 -0.002847 -0.001916 0.003219 df Au 19.773067 13.329674 13.203875 0.000083 0.000199 -0.000084 df S 28.536365 10.587804 16.057462 -0.000326 0.003551 0.003233 df Au 23.314710 13.482350 9.429145 0.000048 -0.000399 0.001307 df S 26.516766 13.232838 6.147630 0.004913 0.001583 0.003211 df S 28.152519 18.127446 20.590238 0.003066 -0.004082 -0.002777 df Au 16.362224 12.312614 16.967124 -0.000416 0.000127 -0.001758 df S 13.443172 11.059079 20.275606 -0.005483 -0.000942 -0.002772 df S 12.329339 7.986460 10.307115 -0.000721 0.003296 -0.003285 df S 12.780010 30.064021 10.482658 0.002955 -0.001573 -0.002943 df Au 20.711649 16.428711 17.702511 -0.000192 -0.001392 0.000203 df S 22.280027 13.919675 21.195924 -0.002930 -0.003410 -0.000775 df Au 17.927216 16.028834 8.730392 0.000792 -0.001404 -0.000322 df S 17.224456 13.192710 5.215081 0.003598 -0.001428 0.000250 df Au 14.370795 24.224537 17.027157 -0.000875 -0.000222 -0.001037 df Au 12.060653 17.844620 9.240267 0.000286 -0.000942 0.002608 df S 10.340411 15.293664 5.830333 -0.001931 -0.005994 0.002237 df S 14.663369 27.288355 20.430110 0.001552 0.004628 -0.002792 df Au 10.180544 12.786062 17.874075 0.001421 0.000621 0.000019 df Au 11.301207 11.701299 8.166318 0.001134 0.001524 0.000089 df Au 17.847808 29.322336 18.166768 0.000525 -0.001245 -0.000332 df Au 16.558724 29.177634 8.390703 0.000458 -0.001221 0.000467 df Au 28.345174 14.408206 18.241278 -0.001224 0.000153 -0.000865 df Au 29.059465 15.905339 8.530166 -0.001804 0.000074 -0.000141 df Au 19.526898 9.983091 7.171481 0.000743 -0.000113 -0.000107 df S 21.934560 6.686131 8.862752 -0.005053 0.000793 0.001189 df Au 20.871656 6.973310 13.140275 -0.000101 -0.000329 0.000210 df Au 21.161635 10.182643 19.168442 0.000917 0.000729 0.000800 df S 19.962234 6.310567 17.408781 0.004887 0.002036 -0.001658 df Au 26.514204 23.824910 7.448825 0.000020 0.000106 -0.000056 df S 28.138473 27.528602 9.217166 0.002197 -0.004541 0.000955 df Au 28.265723 26.485229 13.512438 0.000313 0.000018 0.000450 df Au 25.096512 25.186646 19.404097 0.000942 -0.000456 0.000020 df S 29.125525 26.050392 17.828223 -0.004272 0.002768 -0.001342 df Au 11.055546 23.083002 7.118435 -0.000841 0.000698 -0.000105 df S 6.963055 22.684360 8.715948 0.003502 0.004916 0.001587 df Au 7.653500 23.303588 13.038775 -0.000269 -0.000149 0.000216 df Au 10.127268 21.187980 19.049370 0.001643 0.001018 0.000565 df S 7.455024 24.259527 17.351324 -0.000134 -0.004926 -0.000953 df Au 18.885960 18.887477 13.228977 -0.000096 0.000103 -0.000083 df C 6.924751 15.775608 6.107471 0.002135 -0.000426 -0.000586 df C 13.442710 5.832912 7.836709 0.000472 0.001431 0.002733 df C 4.827963 16.019507 18.074304 0.001798 0.000323 -0.002712 df C 13.207191 7.631134 19.890430 0.001609 0.002827 0.000318 df C 4.218245 23.478818 18.287907 0.002304 0.001394 -0.000015 df C 5.149131 25.438617 7.674193 0.000868 -0.002513 -0.000674 df C 15.010583 21.030526 2.728570 0.001652 0.002395 0.002238 df C 14.243989 19.982215 23.585320 -0.002217 -0.001428 -0.002138 df C 11.812992 29.206538 20.034761 0.001347 -0.003004 0.000101 df C 23.324062 32.310880 18.626434 -0.000561 -0.001600 -0.002751 df C 22.329498 31.010922 6.566939 -0.000729 -0.003276 -0.000414 df C 10.397263 30.260232 7.980623 0.000491 -0.001645 0.002497 df C 22.916298 21.510731 2.900638 0.002536 -0.001796 0.003384 df C 31.454451 27.774894 8.265318 -0.002735 0.000630 -0.000136 df C 30.015719 29.220896 18.887498 0.000023 -0.002664 0.000273 df C 21.912589 22.028839 23.755902 -0.002189 0.002229 -0.002466 df C 31.248970 19.632322 20.273079 -0.003390 0.000133 0.000263 df C 28.156588 8.153301 18.492709 -0.000284 0.001581 -0.000592 df C 27.803114 10.042843 6.524058 -0.000864 0.001797 -0.000551 df C 33.078610 20.701248 8.313674 -0.001524 -0.000175 0.002604 df C 19.342357 14.413491 2.770890 -0.003254 0.000065 0.002569 df C 20.538680 3.712971 7.780052 0.002237 0.001656 0.000592 df C 22.250247 3.945212 18.473264 -0.002467 0.000859 -0.000182 df C 19.875264 14.351048 23.642156 0.002599 -0.000900 -0.001973 df H 5.973701 14.313018 4.982886 -0.000171 -0.000552 -0.000383 df H 6.506466 17.656885 5.339243 0.000096 0.000378 0.000002 df H 6.300148 15.687695 8.080962 -0.000349 0.000102 0.000321 df H 11.811237 5.270649 6.681091 -0.000393 0.000010 -0.000549 df H 14.234988 4.156734 8.768505 -0.000014 -0.000697 -0.000062 df H 14.871848 6.728279 6.629137 -0.000210 -0.000001 -0.000919 df H 5.934295 17.225551 19.347432 -0.000103 -0.000289 0.000884 df H 3.923188 14.502459 19.166484 -0.000173 -0.000397 0.000633 df H 3.366682 17.135677 17.112526 -0.000674 -0.000143 -0.000024 df H 14.946046 6.778578 20.633971 -0.000055 -0.000622 0.000360 df H 12.971055 7.102544 17.900470 -0.000437 -0.000276 -0.000270 df H 11.572743 6.980471 20.993787 -0.000637 0.000041 0.000298 df H 4.102796 23.551170 20.358910 -0.000439 -0.000269 0.000674 df H 3.659099 21.605947 17.612920 -0.000169 0.000043 -0.000410 df H 2.973512 24.919275 17.460892 -0.000255 0.000387 -0.000360 df H 3.233904 25.243746 8.450329 -0.000458 0.000066 0.000557 df H 5.075635 25.419509 5.600502 -0.000163 0.000282 -0.000707 df H 5.994179 27.205999 8.338642 0.000380 0.000858 0.000701 df H 14.297074 19.212623 3.420502 -0.000382 0.000150 0.000070 df H 16.957265 20.820437 2.047908 -0.000149 -0.000449 -0.000462 df H 13.805280 21.712128 1.182449 -0.000428 0.000155 -0.000137 df H 15.075842 21.752957 22.903205 0.000579 -0.000178 -0.000101 df H 15.735118 18.754623 24.341681 0.000289 0.000046 -0.000299 df H 12.846014 20.374228 25.068493 -0.000226 0.000198 0.000679 df H 12.039560 30.921492 21.182966 0.000277 0.000326 0.000357 df H 10.196578 28.101746 20.719738 -0.000718 0.000272 0.000280 df H 11.510068 29.720460 18.049978 0.000132 0.000625 -0.000279 df H 22.420324 33.794060 19.764908 -0.000201 0.000332 0.000609 df H 25.037702 33.073605 17.737797 0.000469 0.000477 0.000009 df H 23.800136 30.697630 19.840227 -0.000215 0.000280 0.000884 df H 22.443935 31.571932 8.558223 -0.000169 0.000436 0.000238 df H 21.584257 32.581121 5.430500 -0.000426 0.000292 -0.000385 df H 24.215324 30.479817 5.886582 0.000446 0.000575 -0.000354 df H 8.538054 30.408644 8.891465 -0.000876 0.000126 -0.000148 df H 10.457854 28.605918 6.730757 0.000079 0.000367 -0.000835 df H 10.760387 31.979252 6.872556 0.000272 0.000212 -0.000449 df H 21.875177 19.917245 2.077490 0.000196 0.000439 -0.000845 df H 24.101133 22.373194 1.430134 -0.000666 -0.000091 -0.001264 df H 21.595012 22.916625 3.651675 0.000477 -0.000214 0.000538 df H 31.533536 27.921785 6.196356 0.000438 0.000097 -0.000658 df H 32.555260 26.143046 8.900987 0.000407 -0.000422 0.000433 df H 32.217160 29.504805 9.122044 0.000262 0.000177 0.000355 df H 28.678866 30.650786 18.221690 0.000056 0.000087 -0.000515 df H 31.902343 29.619029 18.118261 0.000364 0.000269 -0.000563 df H 30.082094 29.220124 20.961522 -0.000054 0.000371 0.000744 df H 20.114637 21.229348 24.409501 0.000140 -0.000353 0.000409 df H 22.838790 23.035583 25.317007 0.000429 0.000094 0.000176 df H 23.153870 20.519191 23.068360 0.000424 0.000120 -0.000068 df H 31.096881 21.573361 20.987208 0.000609 0.000535 0.000347 df H 31.876196 19.665095 18.298529 0.000508 -0.000425 -0.000263 df H 32.598014 18.554943 21.426820 0.000190 -0.000499 0.000338 df H 28.025245 6.328859 17.510282 -0.000215 -0.000366 -0.000537 df H 26.452452 8.473716 19.630820 -0.000351 -0.000375 0.000069 df H 29.838811 8.164096 19.709872 0.000530 -0.000187 0.000455 df H 28.115453 9.573228 8.518502 0.000128 -0.000288 0.000440 df H 29.591064 9.938516 5.474808 0.000524 0.000009 -0.000331 df H 26.420997 8.723240 5.717245 -0.000579 -0.000184 -0.000095 df H 34.130638 22.210815 9.273405 0.000504 0.000552 -0.000023 df H 31.633745 21.514104 7.067173 0.000198 -0.000234 -0.000903 df H 34.395617 19.553074 7.191356 0.000110 -0.000234 -0.000492 df H 21.248671 14.742785 3.513189 0.000297 -0.000457 -0.000016 df H 18.530922 16.187635 2.067813 0.000391 0.000174 -0.000506 df H 19.423349 13.024508 1.229824 0.000359 -0.000501 -0.000186 df H 18.538845 3.579940 8.289122 -0.000251 -0.000128 0.000185 df H 21.589885 2.158438 8.666239 -0.000190 -0.000774 0.000235 df H 20.751579 3.624284 5.717555 -0.000141 0.000162 -0.000527 df H 24.184440 4.475520 17.968493 0.000463 0.000189 -0.000197 df H 21.763168 2.137997 17.575767 0.000441 -0.000656 -0.000421 df H 22.078312 3.780816 20.534858 -0.000001 0.000106 0.000474 df H 20.133007 16.259117 24.413066 -0.000172 0.000154 -0.000142 df H 20.187890 12.948387 25.139698 -0.000079 -0.000227 0.000620 df H 17.961495 14.156193 22.872944 -0.000199 0.000492 -0.000212 df binding energy -20.8677717Ha -567.84120eV -13094.986kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8963712Ha Electrostatic = -1.2975724Ha Exchange-correlation = 7.4240152Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4037656Ha ===================== Total DFT-D energy = -18979.0501817Ha Total Energy Binding E Time Iter Ef -18979.050182Ha -20.8677717Ha 1.0m 16 Df binding energy extrapolated to T=0K -20.8677717 Ha -567.84120 eV Evaluating last optimization step: Predicted energy change = -0.003470 Ha Actual energy change = -0.003731 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.331302 9.746339 9.323380 2 S 6.721664 9.645994 11.132169 3 Au 8.991309 11.264574 4.634130 4 S 7.948674 12.394431 2.765274 5 Au 9.515576 12.942227 7.015582 6 Au 11.830762 14.473857 7.676260 7 Au 6.823990 13.663507 6.371173 8 Au 7.678008 8.109799 6.941311 9 Au 5.169732 9.343133 7.493976 10 Au 8.408549 5.412901 6.332606 11 Au 12.299673 11.877143 7.061709 12 Au 13.599014 10.590443 9.106124 13 Au 11.365638 13.462533 5.028656 14 Au 14.772373 10.925284 6.502531 15 Au 7.205595 11.048840 6.954570 16 S 3.606790 7.708324 8.277189 17 S 16.765666 9.881628 5.686283 18 Au 12.787971 8.933329 7.043528 19 Au 10.556528 11.486243 9.384183 20 S 11.217949 12.869618 11.254907 21 Au 11.649594 10.300712 4.677862 22 S 13.198961 10.717297 2.856790 23 Au 12.934847 6.147568 7.626224 24 S 10.706601 14.973893 3.245437 25 S 11.186642 16.620351 8.517880 26 Au 10.463456 7.053760 6.987190 27 S 15.100794 5.602825 8.497243 28 Au 12.337613 7.134553 4.989689 29 S 14.032068 7.002516 3.253186 30 S 14.897672 9.592631 10.895885 31 Au 8.658516 6.515555 8.978615 32 S 7.113820 5.852213 10.729388 33 S 6.524405 4.226253 5.454290 34 S 6.762890 15.909195 5.547184 35 Au 10.960133 8.693700 9.367765 36 S 11.790083 7.365975 11.216400 37 Au 9.486674 8.482094 4.619924 38 S 9.114789 6.981282 2.759702 39 Au 7.604697 12.819073 9.010383 40 Au 6.382223 9.442966 4.889739 41 S 5.471910 8.093058 3.085280 42 S 7.759521 14.440376 10.811149 43 Au 5.387312 6.766093 9.458553 44 Au 5.980341 6.192061 4.321429 45 Au 9.444653 15.516712 9.613440 46 Au 8.762499 15.440139 4.440169 47 Au 14.999620 7.624494 9.652869 48 Au 15.377607 8.416743 4.513969 49 Au 10.333189 5.282824 3.794984 50 S 11.607269 3.538148 4.689966 51 Au 11.044805 3.690117 6.953534 52 Au 11.198255 5.388423 10.143503 53 S 10.563560 3.339408 9.212330 54 Au 14.030712 12.607600 3.941748 55 S 14.890239 14.567509 4.877514 56 Au 14.957576 14.015380 7.150474 57 Au 13.280502 13.328199 10.268206 58 S 15.412564 13.785274 9.434290 59 Au 5.850343 12.214999 3.766914 60 S 3.684690 12.004046 4.612281 61 Au 4.050058 12.331728 6.899823 62 Au 5.359120 11.212196 10.080492 63 S 3.945029 12.837589 9.181925 64 Au 9.994019 9.994822 7.000473 65 C 3.664421 8.348092 3.231935 66 C 7.113576 3.086644 4.147008 67 C 2.554848 8.477158 9.564510 68 C 6.988944 4.038222 10.525562 69 C 2.232199 12.424456 9.677544 70 C 2.724803 13.461536 4.061008 71 C 7.943259 11.128875 1.443897 72 C 7.537594 10.574133 12.480814 73 C 6.251166 15.455435 10.601939 74 C 12.342562 17.098181 9.856684 75 C 11.816262 16.410273 3.475075 76 C 5.501995 16.013025 4.223164 77 C 12.126783 11.382989 1.534951 78 C 16.644979 14.697841 4.373818 79 C 15.883634 15.463032 9.994833 80 C 11.595643 11.657159 12.571082 81 C 16.536243 10.388977 10.728051 82 C 14.899825 4.314541 9.785920 83 C 14.712774 5.314444 3.452383 84 C 17.504447 10.954629 4.399407 85 C 10.235534 7.627291 1.466292 86 C 10.868602 1.964819 4.117026 87 C 11.774324 2.087716 9.775630 88 C 10.517537 7.594248 12.510890 89 H 3.161147 7.574123 2.636830 90 H 3.443074 9.343621 2.825406 91 H 3.333895 8.301571 4.276261 92 H 6.250237 2.789108 3.535481 93 H 7.532831 2.199649 4.640093 94 H 7.869843 3.560452 3.507988 95 H 3.140294 9.115369 10.238220 96 H 2.076062 7.674371 10.142467 97 H 1.781571 9.067810 9.055559 98 H 7.909107 3.587069 10.919027 99 H 6.863987 3.758504 9.472521 100 H 6.124032 3.693906 11.109434 101 H 2.171106 12.462742 10.773471 102 H 1.936312 11.433375 9.320356 103 H 1.573515 13.186712 9.239906 104 H 1.711308 13.358415 4.471721 105 H 2.685910 13.451425 2.963658 106 H 3.171983 14.396795 4.412619 107 H 7.565686 10.166882 1.810052 108 H 8.973398 11.017701 1.083706 109 H 7.305440 11.489564 0.625725 110 H 7.977792 11.511169 12.119854 111 H 8.326666 9.924519 12.881063 112 H 6.797818 10.781577 13.265675 113 H 6.371061 16.362949 11.209543 114 H 5.395797 14.870803 10.964413 115 H 6.090866 15.727390 9.551637 116 H 11.864324 17.883046 10.459139 117 H 13.249381 17.501798 9.386438 118 H 12.594490 16.244486 10.498996 119 H 11.876819 16.707147 4.528817 120 H 11.421897 17.241187 2.873697 121 H 12.814198 16.129224 3.115045 122 H 4.518144 16.091561 4.705161 123 H 5.534058 15.137600 3.561763 124 H 5.694152 16.922691 3.636800 125 H 11.575845 10.539752 1.099360 126 H 12.753770 11.839384 0.756794 127 H 11.427588 12.126956 1.932383 128 H 16.686828 14.775572 3.278970 129 H 17.227502 13.834304 4.710200 130 H 17.048587 15.613270 4.827178 131 H 15.176202 16.219697 9.642503 132 H 16.881993 15.673715 9.587771 133 H 15.918759 15.462624 11.092359 134 H 10.644208 11.234087 12.916952 135 H 12.085767 12.189905 13.397183 136 H 12.252501 10.858288 12.207251 137 H 16.455761 11.416131 11.105952 138 H 16.868157 10.406320 9.683164 139 H 17.250126 9.818853 11.338585 140 H 14.830321 3.349088 9.266042 141 H 13.998035 4.484097 10.388182 142 H 15.790019 4.320254 10.430015 143 H 14.878057 5.065934 4.507797 144 H 15.658917 5.259236 2.897143 145 H 13.981390 4.616140 3.025436 146 H 18.061156 11.753457 4.907275 147 H 16.739857 11.384774 3.739787 148 H 18.201377 10.347041 3.805502 149 H 11.244312 7.801546 1.859100 150 H 9.806142 8.566128 1.094239 151 H 10.278394 6.892273 0.650795 152 H 9.810334 1.894422 4.386414 153 H 11.424875 1.142196 4.585976 154 H 10.981263 1.917889 3.025600 155 H 12.797854 2.368343 9.508517 156 H 11.516572 1.131379 9.300695 157 H 11.683340 2.000722 10.866579 158 H 10.653929 8.603954 12.918838 159 H 10.682971 6.851991 13.303355 160 H 9.504814 7.491135 12.103841 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004006 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.282989 Norm of Displacement of Cartesian Coordinates: 3.135746 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18979.0501817 -0.0037315 0.015830 0.903624 Step 2 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.373147E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.158298E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.903624E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.604309Ha -20.4218993Ha 1.58E-02 1.0m 1 Ef -18978.635745Ha -20.4533349Ha 1.23E-02 1.0m 2 Ef -18978.643772Ha -20.4613617Ha 3.97E-03 1.1m 3 Ef -18978.643389Ha -20.4609787Ha 9.97E-04 1.1m 4 Ef -18978.643238Ha -20.4608280Ha 5.92E-04 1.1m 5 Ef -18978.643209Ha -20.4607992Ha 2.92E-04 1.1m 6 Ef -18978.643220Ha -20.4608104Ha 1.24E-04 1.2m 7 Ef -18978.643231Ha -20.4608210Ha 6.17E-05 1.2m 8 Ef -18978.643238Ha -20.4608275Ha 3.15E-05 1.2m 9 Ef -18978.643239Ha -20.4608293Ha 1.70E-05 1.2m 10 Ef -18978.643241Ha -20.4608306Ha 9.32E-06 1.2m 11 Ef -18978.643241Ha -20.4608307Ha 4.96E-06 1.3m 12 Ef -18978.643241Ha -20.4608307Ha 3.06E-06 1.3m 13 Ef -18978.643241Ha -20.4608306Ha 1.84E-06 1.3m 14 Ef -18978.643241Ha -20.4608306Ha 1.07E-06 1.3m 15 Ef -18978.643241Ha -20.4608306Ha 4.97E-07 1.3m 16 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16107Ha -4.383eV Energy of Lowest Unoccupied Molecular Orbital: -0.11543Ha -3.141eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.772198 18.398539 17.629311 -0.002321 -0.000885 -0.000671 df S 12.742047 18.150217 21.060400 -0.001987 0.000368 -0.001359 df Au 17.012412 21.337750 8.786021 -0.003622 0.000275 -0.000701 df S 15.036369 23.482593 5.259151 0.000311 -0.000027 0.001322 df Au 18.073846 24.493234 13.289381 -0.000735 0.000930 0.000853 df Au 22.485740 27.363507 14.546692 -0.000024 -0.000488 0.001945 df Au 13.013424 25.921602 12.077802 0.000850 -0.000276 -0.001560 df Au 14.527857 15.398722 13.137796 0.000177 0.000271 0.000518 df Au 9.789487 17.789950 14.215559 -0.000996 0.001833 0.003420 df Au 15.889068 10.278180 11.949808 0.000101 0.000305 -0.002369 df Au 23.307181 22.447200 13.355116 -0.000273 0.000222 -0.000525 df Au 25.753667 19.999749 17.220729 0.000723 -0.001110 -0.000920 df Au 21.566980 25.457782 9.510828 0.001153 0.000388 0.000406 df Au 27.968558 20.632645 12.267788 -0.000625 -0.001020 -0.001842 df Au 13.675629 20.967426 13.176916 0.000369 -0.000934 -0.000881 df S 6.805048 14.733642 15.717292 0.002349 0.001678 0.000932 df S 31.737307 18.662141 10.715894 -0.001168 -0.000807 -0.001167 df Au 24.184856 16.890340 13.307081 0.000955 -0.000715 0.000010 df Au 19.987878 21.759551 17.741448 0.002070 0.003144 0.000033 df S 21.209925 24.372020 21.295711 -0.000342 0.000554 -0.001314 df Au 22.067732 19.481373 8.861814 0.002980 0.002048 0.000556 df S 24.999001 20.241228 5.416850 0.002121 -0.000557 -0.000227 df Au 24.448569 11.617652 14.407919 0.000112 0.001192 0.001432 df S 20.365457 28.332690 6.145043 -0.001320 0.001318 0.001278 df S 21.337479 31.437900 16.150627 -0.000941 -0.001772 0.001419 df Au 19.784072 13.360641 13.204269 -0.000403 0.000577 -0.000121 df S 28.542455 10.537546 16.026083 0.000236 0.002467 0.001265 df Au 23.305778 13.503919 9.406152 0.000718 0.000527 0.000713 df S 26.488157 13.239806 6.106153 0.003273 0.001742 0.001663 df S 28.211235 18.110031 20.598479 0.001093 -0.001877 -0.001128 df Au 16.383247 12.372550 16.990924 0.000402 -0.000482 0.000157 df S 13.472574 11.149397 20.315437 -0.001588 0.000102 -0.001136 df S 12.320335 8.048502 10.279542 0.000422 0.001841 -0.001111 df S 12.919439 30.183376 10.549344 0.001632 -0.000133 -0.000895 df Au 20.762329 16.444696 17.705982 0.000151 -0.002791 -0.000102 df S 22.337553 13.926719 21.192487 -0.000013 -0.001551 -0.001157 df Au 17.895900 16.069428 8.750943 -0.000889 -0.002164 0.000102 df S 17.126601 13.259593 5.222265 -0.000590 -0.000092 0.001008 df Au 14.474845 24.286539 17.084888 0.002143 0.001127 -0.000955 df Au 12.102235 17.963096 9.257471 -0.001426 0.003687 -0.000850 df S 10.371111 15.443406 5.835831 0.000158 -0.002590 0.001596 df S 14.816348 27.326430 20.506364 0.001266 0.002482 -0.000870 df Au 10.174063 12.922395 17.955287 0.000861 0.000982 0.000303 df Au 11.320678 11.791356 8.131142 0.001354 0.000872 -0.000170 df Au 18.032765 29.362061 18.251807 0.000432 -0.001140 -0.000065 df Au 16.672557 29.255684 8.392654 -0.000210 -0.000893 -0.000247 df Au 28.377024 14.351175 18.269538 -0.000971 -0.000388 0.000072 df Au 29.085071 15.917963 8.467682 -0.001291 0.000508 -0.000498 df Au 19.363065 9.978126 7.167592 -0.000921 -0.001314 -0.001004 df S 21.697239 6.608879 8.861192 -0.002459 0.000055 0.001072 df Au 20.657779 6.918530 13.160558 0.000197 -0.001670 0.000529 df Au 21.074987 10.198136 19.189308 -0.000364 0.000322 0.001339 df S 19.733262 6.342484 17.457142 0.000573 0.001141 -0.000755 df Au 26.508446 23.882250 7.427767 -0.001105 0.001250 -0.000905 df S 28.067116 27.646736 9.170397 -0.001014 -0.001521 -0.000468 df Au 28.254997 26.655974 13.489363 0.001076 0.000710 -0.000171 df Au 25.103155 25.312608 19.424139 0.000537 0.001734 0.000996 df S 29.123744 26.254543 17.822126 -0.002650 0.001103 -0.000405 df Au 11.050331 22.852661 7.067327 -0.000179 -0.004294 0.000388 df S 6.937240 22.155052 8.558305 0.002279 -0.001647 -0.001090 df Au 7.462648 22.852390 12.906903 -0.000096 -0.000563 -0.000715 df Au 9.983772 20.930003 19.014322 -0.002735 -0.002729 0.000023 df S 7.129471 23.807008 17.226228 -0.000450 -0.004202 -0.000767 df Au 18.922767 18.921741 13.244812 -0.000035 0.000116 -0.000142 df C 6.951904 15.937284 6.159801 -0.000141 0.001276 0.000128 df C 13.444036 5.899277 7.800099 0.000171 -0.000459 -0.000300 df C 4.850191 16.224953 18.163239 -0.000400 0.002943 0.000696 df C 13.204032 7.719467 19.881529 -0.000268 -0.000161 0.000214 df C 3.961923 22.711070 18.115545 0.000449 -0.000486 0.001205 df C 5.014671 24.832610 7.482982 -0.000311 -0.000199 0.000122 df C 15.133623 21.109103 2.727010 -0.000998 0.001007 0.000726 df C 14.186264 20.034668 23.592036 -0.001057 -0.000838 -0.000065 df C 11.988695 29.293163 20.099908 0.000204 0.000219 0.000432 df C 23.551530 32.300070 18.678443 0.000639 0.000017 0.000359 df C 22.492427 31.025324 6.648477 -0.000081 -0.000211 -0.000285 df C 10.517180 30.426080 8.062002 0.000257 0.000614 0.000256 df C 22.974010 21.492323 2.890908 0.000336 0.001412 0.001531 df C 31.393643 27.868214 8.216695 -0.000165 0.000462 0.000563 df C 29.870328 29.479408 18.858368 -0.000216 -0.000225 0.000708 df C 21.994908 22.077766 23.779789 0.000109 0.001113 -0.000509 df C 31.318042 19.600199 20.209767 0.000245 -0.000652 0.000948 df C 28.171701 8.096819 18.464816 0.000981 -0.000288 -0.000011 df C 27.782317 10.046967 6.513219 0.000120 0.000036 -0.001039 df C 33.136936 20.703751 8.288153 0.000467 0.000109 0.000064 df C 19.288946 14.428857 2.770510 -0.000491 -0.000807 0.000714 df C 20.133843 3.703248 7.798054 0.000289 0.000190 -0.000375 df C 22.017483 3.955323 18.509127 -0.000805 -0.000440 -0.000061 df C 19.952741 14.371180 23.675528 0.000781 -0.001059 -0.000260 df H 5.977984 14.496789 5.036765 0.000127 0.001557 0.000779 df H 6.518272 17.822586 5.421265 -0.000494 -0.000171 0.000131 df H 6.364673 15.825141 8.139755 0.000364 0.000090 -0.000646 df H 11.831594 5.333490 6.628756 0.001038 -0.000069 0.000256 df H 14.230783 4.231547 8.742459 0.000171 0.000457 -0.000307 df H 14.889195 6.809772 6.628706 -0.000534 -0.000046 0.000511 df H 5.997702 17.425810 19.400910 -0.000118 -0.000483 -0.000597 df H 3.926532 14.736308 19.269207 0.000128 0.000886 -0.000309 df H 3.413168 17.359142 17.195515 0.000383 0.002225 0.000165 df H 14.958632 6.883662 20.595685 -0.000441 0.001215 0.000149 df H 12.960044 7.225628 17.887046 -0.000320 -0.000003 0.000662 df H 11.587195 7.037261 20.982675 0.000727 -0.000450 -0.000940 df H 3.835457 22.785737 20.180472 0.000436 0.000083 -0.001205 df H 3.594672 20.788468 17.450924 -0.000898 -0.004012 -0.000555 df H 2.589008 24.015651 17.278631 0.000519 -0.001225 0.000363 df H 3.090356 24.544722 8.190393 0.000937 0.000295 -0.000504 df H 5.012905 24.807225 5.414082 0.000325 -0.000256 0.001456 df H 5.751285 26.635516 8.167517 -0.001275 -0.001163 -0.000172 df H 14.495887 19.249925 3.380997 -0.000146 -0.000316 -0.000972 df H 17.102221 21.008573 2.092713 -0.000538 0.000562 0.000758 df H 13.932195 21.748088 1.164494 0.000404 -0.001025 0.000124 df H 14.912384 21.843466 22.891953 0.000008 -0.000038 0.000472 df H 15.733700 18.909582 24.388012 -0.000570 0.000760 0.000170 df H 12.753817 20.366179 25.048732 0.001077 -0.000145 -0.000898 df H 12.204209 31.006650 21.246794 -0.000404 0.000072 -0.000431 df H 10.381998 28.176563 20.773457 0.001848 0.000314 -0.000371 df H 11.696492 29.801189 18.115741 0.000043 0.000203 0.000944 df H 22.684761 33.786798 19.831630 0.000742 -0.000548 -0.000409 df H 25.263595 33.034842 17.772139 0.000170 -0.000601 0.000115 df H 24.010801 30.658720 19.856577 -0.000308 0.000257 -0.000376 df H 22.594320 31.543833 8.648680 -0.000155 0.000166 -0.000720 df H 21.809201 32.633750 5.534669 0.000943 0.000085 0.000948 df H 24.365385 30.441958 5.987086 -0.000951 -0.000494 0.000021 df H 8.679977 30.581339 9.006161 0.001336 0.000392 -0.000034 df H 10.554682 28.764797 6.825207 0.000471 0.000141 0.000329 df H 10.875764 32.145467 6.958660 -0.000421 -0.000119 0.000023 df H 21.956979 19.870064 2.093271 -0.000378 -0.000537 0.000840 df H 24.215388 22.334010 1.460839 0.000626 0.000127 0.001346 df H 21.623773 22.909898 3.566286 -0.000768 -0.000162 -0.001864 df H 31.447341 27.980802 6.150031 -0.000427 0.000002 0.001124 df H 32.495707 26.245473 8.865439 0.000367 0.000529 -0.000183 df H 32.163653 29.608917 9.032623 -0.000201 -0.001085 -0.000686 df H 28.477239 30.852723 18.191871 -0.000402 0.001295 -0.000162 df H 31.740555 29.956386 18.106566 -0.000969 0.000051 0.000305 df H 29.924837 29.471331 20.927138 -0.000196 -0.000368 -0.001261 df H 20.200879 21.261813 24.414633 0.000566 0.000744 -0.000738 df H 22.898627 23.088511 25.348077 0.000065 -0.000841 0.000011 df H 23.255406 20.584328 23.094999 0.000340 -0.000103 0.000870 df H 31.144049 21.542131 20.904536 -0.000683 -0.001013 -0.000200 df H 31.898692 19.622504 18.224003 0.000050 -0.000236 0.000634 df H 32.703067 18.554833 21.342299 0.000102 0.000659 -0.000910 df H 28.018202 6.262993 17.512061 0.000163 0.000419 0.001100 df H 26.484972 8.446456 19.614828 0.000268 0.000066 -0.000613 df H 29.861802 8.107982 19.660431 -0.001095 -0.000258 -0.000846 df H 28.103411 9.610532 8.509685 -0.000044 -0.000002 -0.000836 df H 29.562186 9.929818 5.462835 -0.001156 -0.000287 0.000652 df H 26.411970 8.707058 5.731897 0.001172 0.000315 0.000589 df H 34.182832 22.197883 9.269093 -0.000459 -0.000946 -0.000231 df H 31.674924 21.528338 7.074932 0.000094 -0.000629 0.000472 df H 34.452161 19.573863 7.152357 -0.000112 0.000682 0.000192 df H 21.204464 14.724277 3.499339 0.000239 -0.000147 -0.000927 df H 18.492973 16.219687 2.100056 -0.000392 -0.000624 0.000729 df H 19.333113 13.057243 1.216677 0.000737 0.000405 -0.000053 df H 18.136895 3.660030 8.326433 -0.000978 -0.000375 -0.000443 df H 21.135758 2.120644 8.679455 -0.000291 0.001420 -0.000294 df H 20.320379 3.595035 5.738388 -0.000341 -0.000054 0.000998 df H 23.952595 4.445828 17.974194 0.000158 -0.000422 0.000495 df H 21.472677 2.160755 17.633317 0.000086 0.001425 0.000330 df H 21.876147 3.804521 20.569872 0.000347 0.000121 -0.000989 df H 20.234523 16.267178 24.462973 -0.000239 -0.000610 0.000009 df H 20.280332 12.955062 25.149097 -0.000389 0.000983 -0.000904 df H 18.027553 14.185790 22.938235 0.000072 0.000048 0.000669 df binding energy -20.8636320Ha -567.72855eV -13092.388kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8744696Ha Electrostatic = -1.2984404Ha Exchange-correlation = 7.4061571Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4028014Ha ===================== Total DFT-D energy = -18979.0460421Ha Total Energy Binding E Time Iter Ef -18979.046042Ha -20.8636320Ha 1.4m 17 Df binding energy extrapolated to T=0K -20.8636320 Ha -567.72855 eV Evaluating last optimization step: Predicted energy change = -0.004006 Ha Actual energy change = 0.004140 Ha Rejection threshold = 0.000200 Ha Warning: Energy went up too far during optimization. Dismissing last step and starting in new search direction. Restarting SCF cycle. internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 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 Geometry optimization: predicted energy change is -0.003649 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.112623 Norm of Displacement of Cartesian Coordinates: 1.962311 internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Resetting SCF cycle automatically Symmetry orbitals C1 n norb representation 1 1888 a total number of valence orbitals: 1888 molecule charge= 0.0 active electron number= 1360.0 (without charge= 1360.0) electron temperature= 0.001_Ha 0.03_eV 316._K real array elements, matrices vectors etc: 88.7 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 -18981.193576Ha -23.0111658Ha 1.35E-01 1.5m 1 Ef -18979.236402Ha -21.0539918Ha 8.33E-02 1.6m 2 Ef -18978.767607Ha -20.5851970Ha 4.96E-02 1.6m 3 Ef -18978.707970Ha -20.5255599Ha 2.98E-02 1.6m 4 Ef -18978.654889Ha -20.4724792Ha 1.03E-02 1.6m 5 Ef -18978.647435Ha -20.4650248Ha 3.42E-03 1.6m 6 Ef -18978.646419Ha -20.4640086Ha 1.72E-03 1.7m 7 Ef -18978.646159Ha -20.4637493Ha 7.88E-04 1.7m 8 Ef -18978.646038Ha -20.4636283Ha 4.17E-04 1.7m 9 Ef -18978.645969Ha -20.4635590Ha 2.43E-04 1.7m 10 Ef -18978.645927Ha -20.4635167Ha 8.02E-05 1.8m 11 Ef -18978.645927Ha -20.4635172Ha 3.81E-05 1.8m 12 Ef -18978.645929Ha -20.4635186Ha 2.07E-05 1.8m 13 Ef -18978.645932Ha -20.4635215Ha 1.13E-05 1.8m 14 Ef -18978.645932Ha -20.4635222Ha 5.49E-06 1.8m 15 Ef -18978.645932Ha -20.4635223Ha 2.93E-06 1.9m 16 Ef -18978.645933Ha -20.4635225Ha 1.74E-06 1.9m 17 Ef -18978.645933Ha -20.4635226Ha 7.20E-07 1.9m 18 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16102Ha -4.382eV Energy of Lowest Unoccupied Molecular Orbital: -0.11510Ha -3.132eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.784471 18.426034 17.633429 0.000367 0.000421 0.000227 df S 12.767966 18.214122 21.072902 -0.001372 0.003620 -0.000901 df Au 17.011140 21.292656 8.759323 -0.001470 -0.001598 -0.001223 df S 15.024805 23.414664 5.229738 -0.002433 -0.002200 0.000739 df Au 18.036552 24.483969 13.274374 -0.000717 0.001694 0.000430 df Au 22.433629 27.361240 14.522151 -0.000408 -0.001022 0.000807 df Au 12.971199 25.882697 12.069450 0.001466 -0.000522 -0.000866 df Au 14.523491 15.366814 13.124017 -0.000922 -0.000759 0.000014 df Au 9.786515 17.732597 14.180279 0.000341 0.000380 0.001505 df Au 15.888031 10.264926 11.962757 0.000066 0.001137 -0.001004 df Au 23.285292 22.450016 13.350915 0.000406 0.000512 -0.000113 df Au 25.739940 20.007926 17.208921 0.000753 -0.000231 -0.001602 df Au 21.533047 25.460033 9.514327 0.000956 0.000271 0.001404 df Au 27.949674 20.633401 12.287194 -0.001225 -0.001170 -0.000932 df Au 13.654008 20.932085 13.159217 -0.000260 -0.000110 -0.000287 df S 6.823192 14.656352 15.671553 0.002709 0.000004 0.002418 df S 31.712723 18.651127 10.744308 -0.001795 -0.001910 -0.002846 df Au 24.185465 16.889418 13.307096 0.001742 -0.000875 0.000089 df Au 19.979642 21.714429 17.746851 0.001384 0.000136 0.000814 df S 21.223020 24.310577 21.298071 0.003090 -0.001093 -0.000690 df Au 22.027444 19.489843 8.838710 -0.000205 0.001608 -0.000106 df S 24.943528 20.276620 5.388648 -0.000167 0.003379 0.000116 df Au 24.450983 11.620259 14.399117 -0.000253 0.001332 0.000685 df S 20.313771 28.334045 6.151944 -0.002722 0.003581 0.002400 df S 21.244982 31.422596 16.123393 -0.002382 -0.001897 0.002839 df Au 19.784243 13.349927 13.200494 -0.000254 -0.000099 -0.000078 df S 28.544483 10.571868 16.034888 0.000095 0.003130 0.002837 df Au 23.321091 13.496306 9.420099 0.000335 -0.000180 0.001265 df S 26.518178 13.233249 6.135193 0.004674 0.001376 0.002932 df S 28.196571 18.114453 20.584750 0.002826 -0.003677 -0.002409 df Au 16.375239 12.341604 16.967808 0.000701 -0.000711 -0.001108 df S 13.455846 11.098790 20.278877 -0.004357 -0.000677 -0.002507 df S 12.315950 8.041132 10.299343 -0.000442 0.002860 -0.002844 df S 12.878709 30.137043 10.532584 0.002794 -0.000484 -0.002509 df Au 20.718730 16.448144 17.713035 -0.001642 -0.000629 0.000527 df S 22.268596 13.935321 21.210764 -0.002744 -0.002769 -0.000819 df Au 17.935894 16.070915 8.729323 0.000674 0.000100 -0.000394 df S 17.213752 13.258717 5.198629 0.003043 -0.001145 0.000403 df Au 14.429499 24.267341 17.050563 0.000967 0.000735 -0.001718 df Au 12.084183 17.911432 9.252891 -0.000987 0.002308 0.000911 df S 10.347100 15.377682 5.841172 -0.001332 -0.004467 0.002336 df S 14.745995 27.322839 20.459214 0.001647 0.004639 -0.002244 df Au 10.188196 12.851705 17.893143 0.001294 0.000633 0.000063 df Au 11.299633 11.768047 8.164433 0.001185 0.001305 0.000069 df Au 17.943182 29.348242 18.197965 0.000442 -0.001200 -0.000302 df Au 16.643494 29.232325 8.416230 0.000164 -0.001059 0.000254 df Au 28.371062 14.389554 18.234707 -0.001104 0.000020 -0.000683 df Au 29.077638 15.897510 8.517765 -0.001635 0.000152 -0.000205 df Au 19.467880 10.018470 7.166149 0.000126 -0.000467 -0.000317 df S 21.820882 6.694570 8.888829 -0.004836 0.000721 0.001454 df Au 20.724781 7.010860 13.159355 -0.000094 -0.000470 0.000417 df Au 21.056159 10.220105 19.188317 -0.000583 0.001017 0.000583 df S 19.762682 6.376997 17.424331 0.003490 0.002005 -0.001367 df Au 26.464039 23.879545 7.430667 -0.001387 0.000924 0.000090 df S 28.032454 27.609742 9.201919 0.001045 -0.003707 0.000555 df Au 28.213356 26.549046 13.493654 0.000193 0.000140 0.000206 df Au 25.107193 25.209076 19.414685 0.000734 0.000359 0.000112 df S 29.118207 26.104720 17.802357 -0.004186 0.002612 -0.001411 df Au 11.060791 22.881164 7.088027 -0.000376 -0.003019 0.000322 df S 6.974255 22.282480 8.649314 0.003083 0.002079 0.000693 df Au 7.595765 22.995011 12.971072 -0.000235 -0.000518 -0.000500 df Au 10.091124 21.055789 19.040554 -0.000616 -0.000970 0.000364 df S 7.320235 24.001401 17.271041 -0.000579 -0.005801 -0.001340 df Au 18.912204 18.910400 13.235482 -0.000087 0.000132 -0.000114 df C 6.934294 15.880579 6.137817 0.001755 0.000575 -0.000026 df C 13.419350 5.889413 7.821053 0.000466 0.001086 0.002188 df C 4.853929 16.120761 18.114723 0.001420 0.001127 -0.001930 df C 13.204866 7.671759 19.877032 0.001614 0.002273 0.000185 df C 4.114426 23.085855 18.198280 0.002208 0.001048 0.000861 df C 5.037546 24.938299 7.569232 0.000954 -0.002199 -0.000032 df C 15.103478 21.035962 2.717843 0.000988 0.002037 0.002302 df C 14.279033 20.033305 23.597585 -0.001645 -0.001509 -0.001558 df C 11.908088 29.263015 20.065204 0.001492 -0.002216 0.000484 df C 23.438010 32.307200 18.654240 -0.000306 -0.001363 -0.002192 df C 22.433389 31.029863 6.608676 -0.000348 -0.002937 -0.000245 df C 10.493545 30.373914 8.035307 0.001039 -0.000512 0.002425 df C 22.900685 21.511459 2.888175 0.002026 -0.001364 0.003043 df C 31.341047 27.902121 8.231971 -0.002388 0.000409 0.000023 df C 29.978232 29.284099 18.865471 -0.000146 -0.002284 0.000377 df C 21.953416 22.005236 23.771569 -0.001888 0.001970 -0.001964 df C 31.297540 19.610480 20.248817 -0.002779 -0.000065 0.000430 df C 28.170759 8.135140 18.470091 0.000257 0.001416 -0.000643 df C 27.795164 10.038649 6.517686 -0.000662 0.001563 -0.000666 df C 33.121930 20.673586 8.314102 -0.001061 -0.000493 0.002288 df C 19.353558 14.468268 2.763898 -0.002849 0.000139 0.002152 df C 20.374467 3.744200 7.805078 0.001851 0.001569 0.000446 df C 21.995356 3.962127 18.499773 -0.002218 0.000969 -0.000420 df C 19.875662 14.409774 23.664425 0.002187 -0.000992 -0.001621 df H 5.967389 14.427935 5.015112 -0.000264 -0.000132 -0.000154 df H 6.522506 17.766212 5.377575 -0.000040 0.000718 -0.000130 df H 6.321813 15.790182 8.114541 -0.000202 0.000052 0.000291 df H 11.786263 5.335289 6.665014 -0.000236 0.000016 -0.000425 df H 14.206344 4.209861 8.750009 0.000111 -0.000525 -0.000082 df H 14.852660 6.784133 6.618502 -0.000181 -0.000030 -0.000704 df H 5.975568 17.320591 19.380002 -0.000209 -0.000302 0.000598 df H 3.944048 14.610029 19.209964 -0.000101 -0.000231 0.000480 df H 3.397517 17.247237 17.158474 -0.000608 0.000726 0.000045 df H 14.944474 6.813450 20.611109 0.000031 -0.000534 0.000367 df H 12.963952 7.155642 17.884754 -0.000390 -0.000176 -0.000234 df H 11.572445 7.018662 20.980848 -0.000423 -0.000048 0.000173 df H 3.985583 23.182843 20.266812 -0.000318 -0.000197 0.000412 df H 3.645994 21.179649 17.548302 -0.000501 -0.001329 -0.000647 df H 2.809954 24.455535 17.344883 -0.000250 0.000051 -0.000472 df H 3.127065 24.657007 8.328999 -0.000381 -0.000087 0.000320 df H 4.984949 24.896191 5.496014 0.000009 0.000173 -0.000421 df H 5.789109 26.749843 8.223342 -0.000635 -0.000272 0.000457 df H 14.445848 19.191379 3.394263 -0.000204 -0.000115 -0.000214 df H 17.061304 20.894989 2.051847 0.000018 -0.000310 -0.000270 df H 13.888153 21.687107 1.166891 -0.000369 0.000063 -0.000210 df H 15.061974 21.817740 22.893726 0.000338 -0.000177 -0.000148 df H 15.802487 18.851602 24.362462 0.000181 0.000060 -0.000092 df H 12.876355 20.405399 25.080463 -0.000044 0.000166 0.000482 df H 12.142507 30.975297 21.215139 0.000270 0.000342 0.000288 df H 10.287197 28.164113 20.747550 -0.000275 0.000400 0.000115 df H 11.609019 29.779201 18.080750 0.000081 0.000528 -0.000139 df H 22.544793 33.792560 19.796964 -0.000098 0.000236 0.000457 df H 25.154168 33.060731 17.763595 0.000541 0.000274 -0.000003 df H 23.906147 30.685857 19.859992 -0.000164 0.000238 0.000703 df H 22.548796 31.574719 8.604004 -0.000183 0.000365 0.000167 df H 21.707541 32.615263 5.481925 -0.000189 0.000303 -0.000177 df H 24.314667 30.482133 5.929901 0.000471 0.000416 -0.000321 df H 8.639744 30.531471 8.953982 -0.000065 0.000503 -0.000044 df H 10.537249 28.726010 6.776782 0.000212 0.000103 -0.000828 df H 10.868145 32.097606 6.939108 0.000114 0.000239 -0.000408 df H 21.875116 19.903804 2.073214 -0.000012 0.000276 -0.000652 df H 24.082906 22.379720 1.419441 -0.000411 -0.000057 -0.000975 df H 21.565038 22.908112 3.631422 0.000211 -0.000242 0.000210 df H 31.402647 28.054873 6.163543 0.000266 0.000059 -0.000392 df H 32.467029 26.283738 8.855569 0.000166 0.000129 0.000288 df H 32.085581 29.640108 9.087478 0.000216 0.000114 0.000299 df H 28.618519 30.700744 18.218226 -0.000176 0.000349 -0.000427 df H 31.853654 29.707911 18.084275 0.000139 0.000216 -0.000396 df H 30.061378 29.273256 20.938094 -0.000012 0.000298 0.000422 df H 20.158043 21.197582 24.421736 0.000118 -0.000355 0.000333 df H 22.878130 23.005680 25.337110 0.000339 -0.000001 0.000134 df H 23.197250 20.502988 23.072887 0.000344 0.000036 0.000038 df H 31.149084 21.552021 20.961212 0.000462 0.000331 0.000254 df H 31.912022 19.641292 18.270566 0.000407 -0.000351 -0.000195 df H 32.652029 18.533732 21.395756 0.000177 -0.000379 0.000204 df H 28.031175 6.310778 17.489874 0.000021 -0.000096 -0.000370 df H 26.473369 8.460970 19.616292 -0.000402 -0.000255 0.000080 df H 29.858547 8.143338 19.678500 0.000408 -0.000191 0.000334 df H 28.106260 9.573753 8.512843 0.000091 -0.000235 0.000258 df H 29.582206 9.926715 5.468931 0.000361 0.000007 -0.000225 df H 26.410419 8.720508 5.714446 -0.000325 -0.000094 0.000023 df H 34.178389 22.176354 9.278352 0.000364 0.000122 -0.000018 df H 31.680385 21.494995 7.069887 0.000098 -0.000212 -0.000775 df H 34.435152 19.521061 7.192809 0.000116 -0.000150 -0.000383 df H 21.260280 14.779018 3.512655 0.000277 -0.000352 -0.000089 df H 18.557423 16.252237 2.069091 0.000259 0.000206 -0.000378 df H 19.425234 13.086398 1.216579 0.000372 -0.000404 -0.000202 df H 18.369463 3.650195 8.301053 -0.000486 -0.000170 0.000096 df H 21.392460 2.175577 8.703948 -0.000240 -0.000451 0.000193 df H 20.599984 3.643641 5.744950 -0.000129 0.000044 -0.000373 df H 23.942667 4.447835 18.002935 0.000057 -0.000145 -0.000002 df H 21.469025 2.167259 17.600919 0.000357 -0.000446 -0.000361 df H 21.811433 3.801861 20.560182 0.000015 0.000101 0.000296 df H 20.166391 16.314060 24.433116 -0.000157 0.000254 -0.000114 df H 20.171533 13.003526 25.161050 -0.000092 -0.000115 0.000427 df H 17.956894 14.242915 22.901530 -0.000206 0.000520 -0.000139 df binding energy -20.8677284Ha -567.84002eV -13094.959kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9352018Ha Electrostatic = -1.2579777Ha Exchange-correlation = 7.4237346Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4042058Ha ===================== Total DFT-D energy = -18979.0501385Ha Total Energy Binding E Time Iter Ef -18979.050138Ha -20.8677284Ha 2.0m 19 Df binding energy extrapolated to T=0K -20.8677284 Ha -567.84002 eV Evaluating last optimization step: Predicted energy change = -0.365E-02 Ha Actual energy change = 0.433E-04 Ha Rejection threshold = 0.200E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.352782 9.750637 9.331209 2 S 6.756517 9.638498 11.151299 3 Au 9.001907 11.267588 4.635234 4 S 7.950785 12.390506 2.767458 5 Au 9.544532 12.956358 7.024496 6 Au 11.871365 14.478945 7.684792 7 Au 6.864063 13.696534 6.386878 8 Au 7.685501 8.131768 6.944931 9 Au 5.178801 9.383686 7.503881 10 Au 8.407584 5.431965 6.330418 11 Au 12.322046 11.880037 7.065000 12 Au 13.620989 10.587738 9.106569 13 Au 11.394798 13.472869 5.034765 14 Au 14.790330 10.918726 6.502103 15 Au 7.225390 11.076782 6.963558 16 S 3.610678 7.755808 8.293029 17 S 16.781650 9.869751 5.685643 18 Au 12.798397 8.937495 7.041812 19 Au 10.572771 11.490781 9.391229 20 S 11.230739 12.864603 11.270454 21 Au 11.656421 10.313581 4.677244 22 S 13.199547 10.729925 2.851550 23 Au 12.938903 6.149176 7.619685 24 S 10.749584 14.993731 3.255469 25 S 11.242360 16.628122 8.532132 26 Au 10.469371 7.064477 6.985401 27 S 15.105090 5.594392 8.485297 28 Au 12.340990 7.141938 4.984901 29 S 14.032815 7.002734 3.246604 30 S 14.920983 9.585756 10.892981 31 Au 8.665404 6.530896 8.978977 32 S 7.120527 5.873227 10.731119 33 S 6.517320 4.255184 5.450178 34 S 6.815119 15.947836 5.573603 35 Au 10.963880 8.703983 9.373334 36 S 11.784034 7.374254 11.224253 37 Au 9.491267 8.504362 4.619359 38 S 9.109125 7.016211 2.750996 39 Au 7.635762 12.841724 9.022769 40 Au 6.394674 9.478322 4.896419 41 S 5.475450 8.137519 3.091015 42 S 7.803245 14.458624 10.826550 43 Au 5.391361 6.800829 9.468643 44 Au 5.979508 6.227382 4.320432 45 Au 9.495123 15.530421 9.629948 46 Au 8.807358 15.469080 4.453677 47 Au 15.013319 7.614624 9.649391 48 Au 15.387223 8.412600 4.507407 49 Au 10.301959 5.301546 3.792163 50 S 11.547113 3.542614 4.703766 51 Au 10.967082 3.709987 6.963631 52 Au 11.142439 5.408247 10.154020 53 S 10.457961 3.374562 9.220559 54 Au 14.004166 12.636511 3.932140 55 S 14.834136 14.610446 4.869446 56 Au 14.929865 14.049150 7.140534 57 Au 13.286155 13.340068 10.273809 58 S 15.408692 13.814023 9.420601 59 Au 5.853118 12.108191 3.750822 60 S 3.690617 11.791381 4.577020 61 Au 4.019506 12.168436 6.863996 62 Au 5.339993 11.142244 10.075827 63 S 3.873701 12.700995 9.139441 64 Au 10.007907 10.006953 7.003916 65 C 3.669470 8.403641 3.247993 66 C 7.101214 3.116543 4.138723 67 C 2.568589 8.530740 9.585898 68 C 6.987714 4.059720 10.518472 69 C 2.177261 12.216508 9.630115 70 C 2.665755 13.196779 4.005465 71 C 7.992416 11.131751 1.438221 72 C 7.556139 10.601168 12.487304 73 C 6.301489 15.485321 10.618049 74 C 12.402861 17.096234 9.871399 75 C 11.871238 16.420296 3.497161 76 C 5.552945 16.073183 4.252101 77 C 12.118521 11.383374 1.528357 78 C 16.584968 14.765167 4.356171 79 C 15.863797 15.496478 9.983178 80 C 11.617247 11.644669 12.579372 81 C 16.561945 10.377419 10.715212 82 C 14.907324 4.304931 9.773951 83 C 14.708567 5.312225 3.449011 84 C 17.527371 10.939991 4.399633 85 C 10.241462 7.656277 1.462592 86 C 10.781704 1.981345 4.130269 87 C 11.639441 2.096667 9.789658 88 C 10.517748 7.625324 12.522675 89 H 3.157806 7.634934 2.653883 90 H 3.451562 9.401474 2.845690 91 H 3.345359 8.355804 4.294030 92 H 6.237022 2.823314 3.526974 93 H 7.517673 2.227763 4.630305 94 H 7.859689 3.590009 3.502360 95 H 3.162135 9.165662 10.255455 96 H 2.087100 7.731294 10.165475 97 H 1.797888 9.126845 9.079874 98 H 7.908275 3.605522 10.906929 99 H 6.860228 3.786602 9.464204 100 H 6.123874 3.714116 11.102586 101 H 2.109079 12.267832 10.724735 102 H 1.929377 11.207788 9.286162 103 H 1.486963 12.941312 9.178517 104 H 1.654772 13.047926 4.407516 105 H 2.637921 13.174497 2.908365 106 H 3.063465 14.155407 4.351605 107 H 7.644414 10.155641 1.796167 108 H 9.028453 11.057152 1.085791 109 H 7.349294 11.476323 0.617492 110 H 7.970453 11.545451 12.114838 111 H 8.362316 9.975838 12.892060 112 H 6.813874 10.798072 13.272010 113 H 6.425538 16.391421 11.226568 114 H 5.443750 14.903807 10.979130 115 H 6.143228 15.758475 9.567921 116 H 11.930191 17.882253 10.476102 117 H 13.311012 17.494986 9.400090 118 H 12.650588 16.238256 10.509455 119 H 11.932309 16.708622 4.553043 120 H 11.487136 17.259254 2.900910 121 H 12.866768 16.130450 3.137969 122 H 4.571956 16.156559 4.738243 123 H 5.576072 15.201150 3.586119 124 H 5.751175 16.985322 3.672018 125 H 11.575813 10.532639 1.097098 126 H 12.744125 11.842838 0.751136 127 H 11.411727 12.122451 1.921666 128 H 16.617565 14.845999 3.261606 129 H 17.180812 13.908755 4.686166 130 H 16.978958 15.684870 4.808886 131 H 15.144268 16.246134 9.640670 132 H 16.856228 15.720749 9.569786 133 H 15.907796 15.490740 11.079962 134 H 10.667177 11.217277 12.923426 135 H 12.106585 12.174081 13.407821 136 H 12.275456 10.849714 12.209646 137 H 16.483385 11.404838 11.092196 138 H 16.887115 10.393724 9.668367 139 H 17.278710 9.807629 11.322146 140 H 14.833459 3.339520 9.255243 141 H 14.009103 4.477352 10.380495 142 H 15.800463 4.309269 10.413414 143 H 14.873192 5.066212 4.504802 144 H 15.654229 5.252992 2.894034 145 H 13.975792 4.614694 3.023954 146 H 18.086425 11.735221 4.909892 147 H 16.764538 11.374662 3.741223 148 H 18.222298 10.330101 3.806271 149 H 11.250456 7.820719 1.858817 150 H 9.820165 8.600313 1.094916 151 H 10.279391 6.925024 0.643786 152 H 9.720701 1.931600 4.392728 153 H 11.320402 1.151266 4.605931 154 H 10.901042 1.928132 3.040097 155 H 12.669914 2.353693 9.526743 156 H 11.360919 1.146864 9.314005 157 H 11.542113 2.011858 10.879980 158 H 10.671595 8.633029 12.929448 159 H 10.674316 6.881170 13.314654 160 H 9.502379 7.537026 12.118968 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002630 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.117110 Norm of Displacement of Cartesian Coordinates: 1.397282 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18979.0501385 0.0000433 0.037013 0.388174 Step 3 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | 0.432949E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.370131E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.388174E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.640964Ha -20.4585541Ha 1.56E-02 2.1m 1 Ef -18978.640301Ha -20.4578905Ha 1.21E-02 2.2m 2 Ef -18978.648699Ha -20.4662889Ha 2.77E-03 2.2m 3 Ef -18978.647986Ha -20.4655763Ha 1.04E-03 2.2m 4 Ef -18978.647887Ha -20.4654768Ha 6.31E-04 2.2m 5 Ef -18978.647867Ha -20.4654565Ha 3.05E-04 2.2m 6 Ef -18978.647890Ha -20.4654798Ha 9.98E-05 2.3m 7 Ef -18978.647906Ha -20.4654955Ha 4.95E-05 2.3m 8 Ef -18978.647914Ha -20.4655035Ha 2.69E-05 2.3m 9 Ef -18978.647916Ha -20.4655056Ha 1.50E-05 2.3m 10 Ef -18978.647917Ha -20.4655071Ha 8.15E-06 2.3m 11 Ef -18978.647917Ha -20.4655068Ha 4.03E-06 2.4m 12 Ef -18978.647917Ha -20.4655065Ha 2.40E-06 2.4m 13 Ef -18978.647916Ha -20.4655063Ha 1.31E-06 2.4m 14 Ef -18978.647916Ha -20.4655063Ha 6.57E-07 2.4m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16120Ha -4.386eV Energy of Lowest Unoccupied Molecular Orbital: -0.11502Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.779489 18.423995 17.637052 0.001925 0.001431 0.000630 df S 12.764171 18.228923 21.078220 -0.001045 0.002741 -0.001102 df Au 17.003396 21.268778 8.744122 -0.000009 -0.002651 -0.001267 df S 15.044164 23.379520 5.190630 -0.001568 -0.001256 0.001045 df Au 18.000765 24.464204 13.262536 -0.000511 0.001471 0.000129 df Au 22.389327 27.361128 14.512366 -0.000399 -0.000961 0.000534 df Au 12.924382 25.845037 12.051798 0.000886 -0.000906 -0.000802 df Au 14.521362 15.336114 13.118133 -0.001286 -0.000841 -0.000285 df Au 9.772126 17.680406 14.165612 0.000803 -0.000477 0.000848 df Au 15.904838 10.232993 11.959300 0.000376 0.000839 -0.000835 df Au 23.256213 22.450043 13.344076 0.000826 0.000502 0.000057 df Au 25.717069 20.021164 17.208235 0.001018 0.001310 -0.000813 df Au 21.498302 25.450849 9.500604 0.000969 0.000469 0.001084 df Au 27.929067 20.652313 12.284221 -0.001202 -0.000501 -0.000771 df Au 13.627147 20.898039 13.147549 -0.000346 0.000598 -0.000006 df S 6.815199 14.589571 15.651795 0.001584 -0.000360 0.001768 df S 31.703660 18.684342 10.744486 -0.001400 -0.001245 -0.001946 df Au 24.170287 16.893058 13.305115 0.001453 -0.000852 0.000135 df Au 19.948691 21.688729 17.748476 0.000675 -0.001847 0.001068 df S 21.178276 24.274289 21.313034 0.001833 -0.000817 -0.001018 df Au 21.993791 19.472155 8.823047 -0.002136 0.001066 -0.000337 df S 24.889523 20.247844 5.354683 0.000192 0.002256 0.000196 df Au 24.454180 11.618832 14.403320 -0.000471 0.000985 0.000524 df S 20.276819 28.318150 6.134960 -0.002113 0.002598 0.001854 df S 21.189352 31.424143 16.108238 -0.001838 -0.001224 0.002131 df Au 19.783611 13.337204 13.199754 -0.000088 -0.000521 -0.000078 df S 28.550506 10.578945 16.041652 0.000191 0.002448 0.002037 df Au 23.319786 13.490653 9.417716 -0.000226 -0.001102 0.000636 df S 26.517461 13.228436 6.134418 0.003410 0.001167 0.002381 df S 28.184086 18.147179 20.586525 0.001789 -0.002388 -0.001957 df Au 16.378539 12.315820 16.969528 0.001128 -0.001376 -0.000501 df S 13.468392 11.054661 20.279584 -0.003064 -0.000614 -0.002084 df S 12.345442 7.982209 10.299063 -0.000333 0.002148 -0.001989 df S 12.813338 30.100510 10.510765 0.001915 -0.000748 -0.001665 df Au 20.701868 16.454410 17.715488 -0.002265 0.000739 0.000718 df S 22.254529 13.971398 21.232513 -0.001976 -0.002065 -0.001084 df Au 17.934106 16.065799 8.714674 0.001578 0.001567 -0.000628 df S 17.226102 13.265832 5.171097 0.002072 -0.000517 0.000723 df Au 14.389352 24.238103 17.040213 -0.001341 -0.000142 -0.000562 df Au 12.072943 17.867948 9.239048 -0.000563 0.000825 0.001248 df S 10.349970 15.326417 5.828071 -0.001063 -0.003930 0.001645 df S 14.685907 27.296732 20.446711 0.000962 0.002931 -0.001996 df Au 10.184266 12.800093 17.894117 0.000854 0.000681 0.000230 df Au 11.318785 11.706737 8.148023 0.001036 0.001044 -0.000008 df Au 17.888946 29.337088 18.190521 0.000616 -0.000964 -0.000149 df Au 16.585090 29.206696 8.385373 0.000052 -0.000898 0.000044 df Au 28.367447 14.401775 18.251936 -0.000973 -0.000220 -0.000348 df Au 29.077056 15.916742 8.509005 -0.001270 0.000290 -0.000318 df Au 19.530550 10.056732 7.143741 0.000861 -0.000190 -0.000327 df S 21.930618 6.769628 8.887875 -0.003288 0.001368 0.001266 df Au 20.772233 7.062274 13.150521 -0.000025 -0.000621 0.000332 df Au 21.041756 10.251084 19.202174 -0.001010 0.000768 0.000459 df S 19.753623 6.413604 17.407776 0.002011 0.002018 -0.001189 df Au 26.424476 23.844238 7.410820 -0.000958 0.000869 -0.000123 df S 28.003104 27.558655 9.222323 0.000386 -0.003122 0.000568 df Au 28.194974 26.449213 13.506800 0.000421 0.000133 0.000368 df Au 25.084584 25.112172 19.433946 0.001068 -0.001044 0.000123 df S 29.113430 25.945016 17.812347 -0.003208 0.000801 -0.001081 df Au 11.075500 22.934673 7.075556 -0.000835 -0.001150 -0.000490 df S 6.991883 22.430692 8.697157 0.002803 0.002092 0.001044 df Au 7.690366 23.177834 13.007442 -0.000735 0.000037 -0.000160 df Au 10.182231 21.184042 19.065066 0.001052 0.001024 0.000626 df S 7.515213 24.241281 17.304776 0.000693 -0.003370 -0.000658 df Au 18.893530 18.896125 13.229286 -0.000092 0.000121 -0.000080 df C 6.930751 15.800120 6.136228 0.001052 0.000101 -0.000384 df C 13.461123 5.829565 7.823604 0.000056 0.000543 0.001340 df C 4.826659 16.030190 18.096624 0.000629 -0.000140 -0.001326 df C 13.235462 7.625265 19.853943 0.001144 0.001348 0.000211 df C 4.288606 23.437311 18.273446 0.001388 0.000391 0.000043 df C 5.124141 25.138196 7.613385 0.000561 -0.001416 -0.000065 df C 15.086983 20.966226 2.703442 0.000710 0.001426 0.001328 df C 14.319668 20.003037 23.615175 -0.001226 -0.000941 -0.000986 df C 11.836625 29.221795 20.026429 0.000610 -0.001535 0.000177 df C 23.369913 32.324135 18.647861 -0.000362 -0.000378 -0.001416 df C 22.383247 31.025192 6.618275 -0.000194 -0.001809 -0.000366 df C 10.426992 30.329605 8.010523 0.000537 -0.000200 0.001337 df C 22.836078 21.495570 2.860171 0.001332 -0.000782 0.001902 df C 31.316901 27.820759 8.249376 -0.001524 0.000064 -0.000201 df C 30.007844 29.111745 18.895343 -0.000142 -0.001610 0.000090 df C 21.882410 21.952945 23.787301 -0.001020 0.001196 -0.001184 df C 31.279166 19.657499 20.218995 -0.001657 0.000232 0.000351 df C 28.192883 8.145102 18.485015 0.000580 0.000814 -0.000424 df C 27.809592 10.039951 6.544581 -0.000605 0.000824 -0.000555 df C 33.108811 20.708878 8.309782 -0.000459 -0.000278 0.001360 df C 19.359864 14.507116 2.739015 -0.001708 -0.000115 0.001307 df C 20.514345 3.805758 7.790848 0.001054 0.001189 0.000174 df C 21.998519 4.009211 18.491633 -0.001351 0.000814 -0.000299 df C 19.849490 14.445474 23.681964 0.001454 -0.000681 -0.000964 df H 5.972819 14.342550 5.014147 -0.000119 0.000057 -0.000024 df H 6.498238 17.682534 5.382136 -0.000083 0.000162 0.000016 df H 6.328395 15.698684 8.114748 -0.000069 0.000017 0.000025 df H 11.833931 5.263361 6.666947 -0.000064 -0.000053 -0.000217 df H 14.255597 4.159646 8.761175 -0.000084 -0.000079 -0.000077 df H 14.894199 6.731864 6.627732 -0.000138 0.000022 -0.000342 df H 5.939766 17.235603 19.363352 0.000027 -0.000148 0.000370 df H 3.923136 14.510535 19.182385 -0.000105 -0.000054 0.000236 df H 3.369515 17.149929 17.136106 -0.000061 -0.000323 0.000045 df H 14.983837 6.780313 20.580246 -0.000045 -0.000143 0.000259 df H 13.001393 7.123970 17.857812 -0.000267 -0.000099 -0.000106 df H 11.610043 6.949572 20.952316 -0.000109 -0.000161 -0.000059 df H 4.194269 23.554033 20.341596 0.000073 -0.000065 -0.000002 df H 3.750442 21.543939 17.645260 -0.000286 0.000386 -0.000169 df H 3.019119 24.843709 17.429335 -0.000071 -0.000037 -0.000123 df H 3.214275 24.924664 8.393264 -0.000022 0.000036 0.000145 df H 5.049588 25.073764 5.542594 0.000063 0.000097 0.000055 df H 5.939697 26.931536 8.237034 -0.000376 -0.000008 0.000078 df H 14.409155 19.137212 3.401749 -0.000228 -0.000182 -0.000246 df H 17.044743 20.798075 2.044258 0.000100 -0.000135 -0.000046 df H 13.882057 21.612992 1.143704 -0.000152 -0.000172 -0.000135 df H 15.138652 21.775155 22.921932 0.000413 -0.000080 0.000040 df H 15.814947 18.784554 24.377343 0.000370 0.000041 -0.000014 df H 12.921696 20.396264 25.095365 0.000091 0.000029 0.000103 df H 12.046509 30.941285 21.168515 -0.000001 0.000177 0.000097 df H 10.224297 28.107935 20.703021 -0.000124 0.000086 0.000083 df H 11.545801 29.721634 18.037421 0.000133 0.000347 -0.000001 df H 22.466868 33.807200 19.783517 0.000019 0.000135 0.000176 df H 25.084000 33.080922 17.758854 -0.000076 0.000099 0.000041 df H 23.840627 30.702362 19.851172 -0.000163 0.000044 0.000397 df H 22.483524 31.558302 8.616949 -0.000112 0.000215 0.000004 df H 21.664834 32.614286 5.493834 0.000026 0.000229 0.000057 df H 24.268462 30.478115 5.952509 0.000073 0.000164 -0.000181 df H 8.576061 30.478408 8.934344 0.000206 0.000288 -0.000037 df H 10.477077 28.676818 6.759700 0.000126 0.000100 -0.000389 df H 10.792013 32.053647 6.913484 -0.000019 0.000108 -0.000236 df H 21.806448 19.886857 2.051907 -0.000253 -0.000124 -0.000307 df H 24.027680 22.360252 1.398467 -0.000116 -0.000024 -0.000336 df H 21.503087 22.897016 3.600785 -0.000162 -0.000083 -0.000141 df H 31.370411 27.989465 6.183237 0.000037 -0.000037 0.000076 df H 32.424990 26.184214 8.854569 0.000261 0.000059 0.000155 df H 32.082625 29.543427 9.115586 0.000056 -0.000016 0.000209 df H 28.661301 30.547774 18.265716 0.000188 0.000220 -0.000083 df H 31.886514 29.521497 18.116811 -0.000049 0.000091 -0.000174 df H 30.094608 29.078630 20.966308 -0.000067 0.000128 -0.000074 df H 20.073244 21.166493 24.423842 -0.000104 -0.000206 0.000032 df H 22.808645 22.940640 25.359159 0.000182 -0.000121 0.000044 df H 23.111078 20.437804 23.091025 0.000163 -0.000046 0.000239 df H 31.115123 21.600955 20.919787 0.000129 0.000181 0.000139 df H 31.874858 19.683332 18.235807 0.000181 -0.000277 -0.000009 df H 32.651531 18.600724 21.361249 0.000139 -0.000025 -0.000088 df H 28.057176 6.315312 17.516514 0.000063 0.000083 -0.000036 df H 26.499450 8.472994 19.635460 -0.000301 -0.000148 -0.000001 df H 29.883903 8.166906 19.686355 0.000065 -0.000168 0.000062 df H 28.119165 9.595892 8.543828 0.000052 -0.000102 0.000068 df H 29.598121 9.928150 5.500581 -0.000021 -0.000084 -0.000036 df H 26.435193 8.707005 5.750278 -0.000073 -0.000098 0.000092 df H 34.156523 22.214706 9.276662 0.000053 -0.000061 -0.000042 df H 31.660663 21.524953 7.070743 0.000037 -0.000177 -0.000391 df H 34.427162 19.561626 7.190795 0.000101 0.000009 -0.000188 df H 21.261390 14.841622 3.490010 0.000235 -0.000070 -0.000208 df H 18.537011 16.283008 2.055910 0.000005 0.000225 -0.000117 df H 19.446543 13.134490 1.185536 0.000287 -0.000108 -0.000088 df H 18.507229 3.694537 8.271225 -0.000224 -0.000158 -0.000015 df H 21.542850 2.250537 8.698719 -0.000132 -0.000022 0.000155 df H 20.758088 3.705771 5.733639 -0.000125 -0.000034 -0.000079 df H 23.945588 4.508292 18.010284 -0.000020 -0.000233 0.000153 df H 21.484930 2.217125 17.582611 0.000186 0.000022 -0.000220 df H 21.801037 3.838628 20.549106 0.000016 0.000007 -0.000016 df H 20.131999 16.351067 24.449555 -0.000144 0.000317 -0.000011 df H 20.149898 13.041501 25.178419 -0.000095 0.000060 0.000106 df H 17.933477 14.266571 22.916115 -0.000160 0.000442 0.000064 df binding energy -20.8702343Ha -567.90821eV -13096.531kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9480329Ha Electrostatic = -1.2402788Ha Exchange-correlation = 7.4168831Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4047280Ha ===================== Total DFT-D energy = -18979.0526444Ha Total Energy Binding E Time Iter Ef -18979.052644Ha -20.8702343Ha 2.5m 16 Df binding energy extrapolated to T=0K -20.8702343 Ha -567.90821 eV Evaluating last optimization step: Predicted energy change = -0.002630 Ha Actual energy change = -0.002463 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.350146 9.749558 9.333126 2 S 6.754508 9.646331 11.154114 3 Au 8.997810 11.254953 4.627190 4 S 7.961029 12.371909 2.746763 5 Au 9.525595 12.945899 7.018232 6 Au 11.847922 14.478886 7.679613 7 Au 6.839289 13.676604 6.377537 8 Au 7.684374 8.115522 6.941817 9 Au 5.171187 9.356068 7.496119 10 Au 8.416478 5.415067 6.328589 11 Au 12.306658 11.880051 7.061381 12 Au 13.608887 10.594743 9.106206 13 Au 11.376412 13.468009 5.027503 14 Au 14.779426 10.928733 6.500530 15 Au 7.211176 11.058766 6.957383 16 S 3.606448 7.720468 8.282573 17 S 16.776854 9.887328 5.685737 18 Au 12.790365 8.939421 7.040764 19 Au 10.556393 11.477181 9.392089 20 S 11.207061 12.845401 11.278372 21 Au 11.638613 10.304221 4.668955 22 S 13.170968 10.714698 2.833576 23 Au 12.940595 6.148421 7.621909 24 S 10.730030 14.985319 3.246481 25 S 11.212922 16.628940 8.524113 26 Au 10.469036 7.057744 6.985009 27 S 15.108277 5.598137 8.488876 28 Au 12.340299 7.138946 4.983641 29 S 14.032436 7.000187 3.246194 30 S 14.914376 9.603073 10.893920 31 Au 8.667150 6.517251 8.979887 32 S 7.127166 5.849875 10.731494 33 S 6.532926 4.224003 5.450029 34 S 6.780527 15.928504 5.562058 35 Au 10.954957 8.707299 9.374632 36 S 11.776590 7.393346 11.235762 37 Au 9.490320 8.501655 4.611607 38 S 9.115661 7.019976 2.736427 39 Au 7.614517 12.826252 9.017292 40 Au 6.388726 9.455311 4.889094 41 S 5.476968 8.110391 3.084082 42 S 7.771447 14.444809 10.819934 43 Au 5.389281 6.773517 9.469159 44 Au 5.989643 6.194939 4.311748 45 Au 9.466422 15.524518 9.626009 46 Au 8.776452 15.455518 4.437348 47 Au 15.011406 7.621091 9.658509 48 Au 15.386915 8.422777 4.502771 49 Au 10.335122 5.321793 3.780305 50 S 11.605183 3.582333 4.703261 51 Au 10.992192 3.737195 6.958956 52 Au 11.134818 5.424640 10.161353 53 S 10.453167 3.393933 9.211798 54 Au 13.983230 12.617827 3.921637 55 S 14.818605 14.583412 4.880243 56 Au 14.920138 13.996321 7.147491 57 Au 13.274190 13.288789 10.284002 58 S 15.406164 13.729511 9.425888 59 Au 5.860902 12.136506 3.744223 60 S 3.699945 11.869811 4.602337 61 Au 4.069566 12.265182 6.883242 62 Au 5.388204 11.210112 10.088798 63 S 3.976879 12.827933 9.157293 64 Au 9.998025 9.999399 7.000637 65 C 3.667596 8.361063 3.247152 66 C 7.123319 3.084873 4.140073 67 C 2.554158 8.482811 9.576321 68 C 7.003905 4.035117 10.506254 69 C 2.269433 12.402491 9.669891 70 C 2.711578 13.302561 4.028830 71 C 7.983688 11.094849 1.430600 72 C 7.577642 10.585151 12.496612 73 C 6.263672 15.463508 10.597530 74 C 12.366825 17.105196 9.868023 75 C 11.844704 16.417825 3.502240 76 C 5.517726 16.049736 4.238986 77 C 12.084332 11.374966 1.513537 78 C 16.572190 14.722112 4.365382 79 C 15.879467 15.405272 9.998985 80 C 11.579673 11.616998 12.587698 81 C 16.552222 10.402301 10.699431 82 C 14.919031 4.310202 9.781849 83 C 14.716202 5.312913 3.463243 84 C 17.520428 10.958667 4.397347 85 C 10.244799 7.676835 1.449424 86 C 10.855724 2.013920 4.122739 87 C 11.641115 2.121583 9.785351 88 C 10.503898 7.644216 12.531956 89 H 3.160680 7.589751 2.653372 90 H 3.438720 9.357194 2.848104 91 H 3.348842 8.307386 4.294140 92 H 6.262247 2.785251 3.527996 93 H 7.543737 2.201190 4.636214 94 H 7.881670 3.562349 3.507245 95 H 3.143189 9.120689 10.246645 96 H 2.076034 7.678645 10.150881 97 H 1.783070 9.075351 9.068037 98 H 7.929105 3.587987 10.890597 99 H 6.880041 3.769843 9.449947 100 H 6.143770 3.677555 11.087488 101 H 2.219512 12.464257 10.764309 102 H 1.984648 11.400561 9.337469 103 H 1.597649 13.146725 9.223207 104 H 1.700921 13.189564 4.441524 105 H 2.672127 13.268465 2.933014 106 H 3.143152 14.251555 4.358851 107 H 7.624997 10.126977 1.800128 108 H 9.019690 11.005867 1.081775 109 H 7.346068 11.437103 0.605222 110 H 8.011030 11.522916 12.129764 111 H 8.368910 9.940358 12.899934 112 H 6.837867 10.793238 13.279895 113 H 6.374738 16.373423 11.201896 114 H 5.410465 14.874079 10.955567 115 H 6.109775 15.728011 9.544992 116 H 11.888954 17.890000 10.468986 117 H 13.273881 17.505670 9.397581 118 H 12.615916 16.246990 10.504788 119 H 11.897769 16.699934 4.559893 120 H 11.464536 17.258737 2.907212 121 H 12.842317 16.128324 3.149932 122 H 4.538256 16.128479 4.727851 123 H 5.544230 15.175118 3.577079 124 H 5.710887 16.962060 3.658458 125 H 11.539475 10.523672 1.085822 126 H 12.714901 11.832536 0.740037 127 H 11.378944 12.116579 1.905453 128 H 16.600507 14.811387 3.272028 129 H 17.158566 13.856089 4.685636 130 H 16.977394 15.633708 4.823760 131 H 15.166907 16.165186 9.665801 132 H 16.873616 15.622103 9.587003 133 H 15.925381 15.387748 11.094892 134 H 10.622303 11.200826 12.924541 135 H 12.069815 12.139664 13.419489 136 H 12.229856 10.815220 12.219244 137 H 16.465414 11.430733 11.070274 138 H 16.867448 10.415971 9.649974 139 H 17.278446 9.843079 11.303886 140 H 14.847218 3.341919 9.269340 141 H 14.022905 4.483715 10.390638 142 H 15.813880 4.321740 10.417570 143 H 14.880021 5.077927 4.521199 144 H 15.662651 5.253751 2.910782 145 H 13.988902 4.607549 3.042916 146 H 18.074853 11.755516 4.908998 147 H 16.754102 11.390515 3.741676 148 H 18.218070 10.351566 3.805205 149 H 11.251043 7.853848 1.846834 150 H 9.809364 8.616597 1.087941 151 H 10.290667 6.950473 0.627359 152 H 9.793604 1.955065 4.376944 153 H 11.399985 1.190933 4.603164 154 H 10.984707 1.961010 3.034111 155 H 12.671460 2.385685 9.530632 156 H 11.369335 1.173252 9.304317 157 H 11.536612 2.031314 10.874118 158 H 10.653395 8.652612 12.938147 159 H 10.662867 6.901265 13.323846 160 H 9.489988 7.549544 12.126686 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001423 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.137783 Norm of Displacement of Cartesian Coordinates: 1.666718 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18979.0526444 -0.0025059 0.011322 0.560506 Step 4 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.250594E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.113221E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.560506E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.638532Ha -20.4561220Ha 1.56E-02 2.6m 1 Ef -18978.640837Ha -20.4584266Ha 1.21E-02 2.6m 2 Ef -18978.649255Ha -20.4668445Ha 2.83E-03 2.6m 3 Ef -18978.648661Ha -20.4662505Ha 9.78E-04 2.7m 4 Ef -18978.648553Ha -20.4661426Ha 5.52E-04 2.7m 5 Ef -18978.648536Ha -20.4661256Ha 2.63E-04 2.7m 6 Ef -18978.648553Ha -20.4661431Ha 1.00E-04 2.7m 7 Ef -18978.648567Ha -20.4661567Ha 4.90E-05 2.7m 8 Ef -18978.648574Ha -20.4661637Ha 2.58E-05 2.8m 9 Ef -18978.648576Ha -20.4661655Ha 1.45E-05 2.8m 10 Ef -18978.648577Ha -20.4661668Ha 7.82E-06 2.8m 11 Ef -18978.648577Ha -20.4661667Ha 3.80E-06 2.8m 12 Ef -18978.648577Ha -20.4661665Ha 2.32E-06 2.8m 13 Ef -18978.648576Ha -20.4661664Ha 1.30E-06 2.9m 14 Ef -18978.648576Ha -20.4661663Ha 6.87E-07 2.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16122Ha -4.387eV Energy of Lowest Unoccupied Molecular Orbital: -0.11533Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.733834 18.404870 17.631759 -0.000217 0.001069 0.000197 df S 12.706647 18.205351 21.065783 -0.001096 0.000909 -0.000965 df Au 16.986785 21.289646 8.756752 -0.000958 -0.000364 -0.000602 df S 15.044641 23.429173 5.206272 -0.000688 0.000008 0.001115 df Au 17.991820 24.449731 13.258861 -0.000364 0.000766 -0.000039 df Au 22.389564 27.338581 14.510829 -0.000373 -0.000824 0.001008 df Au 12.914534 25.849178 12.034953 0.000572 -0.000827 -0.001539 df Au 14.480638 15.344846 13.121998 -0.001173 -0.001105 0.000094 df Au 9.734516 17.704012 14.161719 0.000691 -0.000574 0.001061 df Au 15.833216 10.237541 11.964500 -0.000065 0.001202 -0.001211 df Au 23.238703 22.420878 13.345157 0.000296 0.000193 -0.000211 df Au 25.683554 19.985052 17.220080 0.000820 0.000102 -0.000727 df Au 21.494803 25.419675 9.490589 0.000816 0.000447 0.000596 df Au 27.906132 20.604333 12.288413 -0.001115 -0.000794 -0.001095 df Au 13.606333 20.903101 13.143785 0.000054 0.000527 -0.000214 df S 6.751906 14.630565 15.641627 0.001118 -0.000262 0.000962 df S 31.679062 18.622599 10.754913 -0.000827 -0.000889 -0.000953 df Au 24.127723 16.859928 13.312601 0.000720 -0.000168 0.000537 df Au 19.918162 21.697090 17.741867 0.001180 -0.000445 0.000587 df S 21.145679 24.299989 21.300270 0.000586 0.000084 -0.000984 df Au 21.985015 19.439873 8.834387 -0.000667 0.001213 0.000049 df S 24.900955 20.202541 5.378321 0.000861 0.000577 0.000264 df Au 24.385288 11.572457 14.419700 -0.001196 -0.000451 0.001323 df S 20.287648 28.282874 6.117582 -0.001483 0.001365 0.001054 df S 21.210623 31.414258 16.096269 -0.001175 -0.000909 0.001139 df Au 19.727061 13.321426 13.208200 0.000453 0.000027 -0.000695 df S 28.472440 10.504046 16.063146 -0.000657 0.001624 0.000920 df Au 23.260803 13.458151 9.420845 -0.001871 -0.003042 -0.000973 df S 26.454167 13.173975 6.135937 0.001509 0.000788 0.001716 df S 28.136357 18.104134 20.605398 0.000793 -0.001653 -0.000998 df Au 16.317416 12.319372 16.984805 -0.001112 0.000213 -0.001120 df S 13.402775 11.078753 20.298303 -0.002677 -0.000345 -0.000970 df S 12.264665 7.985525 10.317896 -0.000857 0.001228 -0.001025 df S 12.805798 30.105215 10.488246 0.001354 -0.000706 -0.000753 df Au 20.706077 16.443850 17.710247 -0.000214 -0.000059 0.000198 df S 22.286912 13.988745 21.238039 -0.000468 -0.001499 -0.001076 df Au 17.898701 16.034489 8.726275 0.001548 -0.000625 -0.000391 df S 17.193994 13.191847 5.211983 0.000637 -0.000424 0.000967 df Au 14.377961 24.240980 17.041788 -0.001188 0.000056 -0.000063 df Au 12.043197 17.880609 9.230376 -0.000344 0.000018 0.001099 df S 10.309820 15.351302 5.818900 -0.000832 -0.002982 0.000893 df S 14.681783 27.297300 20.449818 0.000781 0.001709 -0.001248 df Au 10.112466 12.836096 17.910030 0.000676 0.000569 0.000287 df Au 11.263133 11.712563 8.138982 0.001003 0.000692 -0.000162 df Au 17.901400 29.334356 18.194169 0.000600 -0.000889 0.000017 df Au 16.578808 29.191993 8.352731 0.000027 -0.000777 -0.000090 df Au 28.304759 14.335557 18.284950 -0.000904 -0.000173 -0.000018 df Au 29.037217 15.863825 8.507032 -0.000939 0.000418 -0.000393 df Au 19.624671 10.050737 7.161695 0.002915 0.001777 0.000440 df S 22.168465 6.820412 8.832140 -0.000063 0.002152 0.000036 df Au 21.047753 7.031293 13.118213 0.000254 -0.000072 -0.000213 df Au 21.229965 10.217335 19.191552 0.002212 -0.000421 0.000772 df S 20.100548 6.323210 17.392226 0.002681 0.001064 -0.001224 df Au 26.440094 23.815822 7.421619 -0.000941 0.000830 -0.000441 df S 28.028520 27.555892 9.196457 -0.000094 -0.001776 0.000184 df Au 28.206788 26.494284 13.500331 0.000630 0.000415 0.000155 df Au 25.053649 25.166727 19.418854 0.000696 0.000047 0.000492 df S 29.098109 26.030647 17.824084 -0.002211 0.000824 -0.000644 df Au 11.065928 23.037698 7.099402 -0.000725 0.000026 -0.000611 df S 6.956418 22.583884 8.697553 0.002004 0.001588 0.000734 df Au 7.651254 23.278059 13.024729 -0.000852 0.000138 0.000035 df Au 10.138247 21.197491 19.064437 0.000790 0.001092 0.000875 df S 7.478771 24.296793 17.339869 0.000597 -0.001951 -0.000384 df Au 18.864744 18.883143 13.232212 -0.000029 0.000096 -0.000139 df C 6.887811 15.820924 6.142324 0.000322 -0.000102 -0.000384 df C 13.374483 5.816778 7.849250 -0.000668 0.000288 0.000527 df C 4.762336 16.093052 18.077424 0.000117 -0.000212 -0.000341 df C 13.133989 7.648689 19.862945 -0.000230 0.000674 0.000482 df C 4.249273 23.470413 18.295936 0.000488 0.000311 -0.000115 df C 5.162924 25.355488 7.636422 0.000064 -0.000412 -0.000112 df C 15.035504 21.012423 2.713685 0.000155 0.000625 0.000380 df C 14.250745 19.978752 23.618105 -0.000573 -0.000433 -0.000381 df C 11.840776 29.238335 20.009604 0.000214 -0.000402 0.000159 df C 23.395864 32.305990 18.639785 0.000010 -0.000049 -0.000280 df C 22.387012 30.997938 6.621602 -0.000027 -0.000567 -0.000281 df C 10.410035 30.320740 7.990944 0.000098 -0.000095 0.000160 df C 22.867108 21.470655 2.867674 0.000590 -0.000092 0.000708 df C 31.352632 27.780358 8.233336 -0.000464 -0.000010 0.000138 df C 29.936940 29.222894 18.890855 -0.000016 -0.000502 0.000129 df C 21.886046 21.985036 23.778657 -0.000349 0.000634 -0.000520 df C 31.248804 19.584456 20.218324 -0.000417 -0.000065 0.000383 df C 28.092033 8.073247 18.509863 -0.000650 -0.000410 0.000211 df C 27.745158 9.984524 6.571348 -0.000932 -0.000182 0.000111 df C 33.093128 20.642863 8.316680 0.000017 -0.000111 0.000403 df C 19.295143 14.447286 2.749879 -0.000238 -0.000438 0.000528 df C 20.822113 3.819705 7.733555 0.000185 0.000219 0.000224 df C 22.481862 4.032496 18.445833 -0.000089 0.000354 0.000462 df C 19.844513 14.372897 23.674600 0.000807 -0.000127 -0.000377 df H 5.928690 14.365082 5.020377 -0.000009 0.000209 0.000080 df H 6.449209 17.703717 5.395251 -0.000036 -0.000199 0.000098 df H 6.296049 15.712000 8.123059 0.000009 0.000020 -0.000149 df H 11.747654 5.250723 6.693888 0.000107 -0.000117 0.000004 df H 14.162439 4.151080 8.798335 -0.000412 0.000245 -0.000012 df H 14.815135 6.711666 6.657925 -0.000030 0.000159 -0.000069 df H 5.882515 17.299444 19.335761 -0.000008 -0.000123 -0.000049 df H 3.846712 14.584126 19.165715 -0.000061 0.000130 -0.000037 df H 3.318034 17.219177 17.105805 0.000158 -0.000282 0.000070 df H 14.879675 6.791491 20.579665 -0.000350 0.000215 -0.000014 df H 12.893836 7.157946 17.865756 -0.000004 -0.000070 0.000135 df H 11.507356 6.982617 20.963848 -0.000042 -0.000081 -0.000141 df H 4.157434 23.562014 20.364933 0.000099 -0.000047 -0.000154 df H 3.721016 21.581836 17.646327 -0.000175 0.000212 -0.000097 df H 2.974905 24.883083 17.472096 0.000049 -0.000114 0.000180 df H 3.243161 25.183980 8.399652 0.000162 0.000133 -0.000076 df H 5.100891 25.314288 5.565191 0.000062 0.000035 0.000228 df H 6.025121 27.117782 8.283494 0.000005 0.000052 0.000015 df H 14.334538 19.194512 3.416906 -0.000192 -0.000045 -0.000158 df H 16.989151 20.818244 2.050344 -0.000063 0.000092 0.000126 df H 13.836462 21.679780 1.159210 0.000079 -0.000180 0.000011 df H 15.065752 21.755358 22.932884 0.000110 -0.000002 0.000121 df H 15.741009 18.760495 24.388527 0.000029 0.000171 0.000033 df H 12.840150 20.364511 25.087205 0.000178 -0.000025 -0.000125 df H 12.047839 30.960269 21.146588 -0.000185 -0.000011 -0.000057 df H 10.225190 28.126673 20.680661 0.000128 -0.000086 -0.000028 df H 11.560841 29.727734 18.017079 0.000078 0.000141 0.000108 df H 22.499555 33.792275 19.774532 0.000159 -0.000003 -0.000074 df H 25.112686 33.052681 17.748892 -0.000063 -0.000160 0.000055 df H 23.859435 30.677696 19.835716 -0.000131 0.000093 -0.000011 df H 22.471164 31.524866 8.622189 -0.000009 0.000070 -0.000088 df H 21.678104 32.587144 5.492907 0.000184 0.000111 0.000175 df H 24.276021 30.446729 5.972309 -0.000254 -0.000112 -0.000049 df H 8.563277 30.470171 8.922664 0.000089 -0.000020 -0.000018 df H 10.458092 28.656596 6.756354 0.000029 0.000121 0.000081 df H 10.768810 32.038304 6.883837 -0.000100 -0.000036 0.000019 df H 21.832820 19.866486 2.057842 -0.000073 -0.000135 0.000134 df H 24.084091 22.324676 1.422128 0.000131 0.000010 0.000229 df H 21.540013 22.884131 3.596711 -0.000275 0.000085 -0.000279 df H 31.410710 27.920969 6.165770 -0.000055 0.000029 0.000210 df H 32.443135 26.142006 8.862115 0.000095 0.000237 -0.000028 df H 32.128961 29.508675 9.076925 0.000017 -0.000115 -0.000112 df H 28.573377 30.632780 18.240612 0.000013 0.000236 -0.000075 df H 31.817385 29.654129 18.130535 -0.000148 0.000051 0.000058 df H 30.003874 29.200800 20.962200 -0.000070 -0.000028 -0.000210 df H 20.084693 21.186325 24.420074 0.000116 0.000081 -0.000122 df H 22.806738 22.984615 25.345469 0.000028 -0.000182 0.000054 df H 23.123693 20.480069 23.077535 0.000120 -0.000003 0.000209 df H 31.095774 21.532323 20.906595 -0.000130 -0.000263 -0.000073 df H 31.835222 19.596758 18.232851 0.000051 -0.000131 0.000149 df H 32.616932 18.526415 21.363141 0.000096 0.000124 -0.000144 df H 27.944145 6.240724 17.549372 -0.000736 -0.000462 0.000237 df H 26.401443 8.420143 19.657356 0.000058 -0.000200 -0.000255 df H 29.781239 8.089016 19.712192 -0.000258 -0.000020 -0.000154 df H 28.052612 9.558638 8.574129 0.000005 0.000005 -0.000027 df H 29.533980 9.864853 5.530218 -0.000340 -0.000264 0.000105 df H 26.372447 8.645700 5.785743 -0.000182 -0.000229 0.000042 df H 34.144235 22.143752 9.286328 -0.000135 -0.000225 -0.000048 df H 31.643704 21.465675 7.084546 -0.000014 -0.000172 -0.000054 df H 34.407220 19.491467 7.198607 0.000074 0.000123 0.000036 df H 21.194514 14.821167 3.485998 0.000090 0.000136 -0.000192 df H 18.433800 16.202876 2.063876 -0.000189 -0.000231 0.000240 df H 19.388921 13.065325 1.206354 0.000100 0.000123 0.000042 df H 18.828783 3.644851 8.246666 0.000819 -0.000090 -0.000080 df H 21.916042 2.292939 8.611222 0.000091 0.000177 -0.000053 df H 21.035979 3.742835 5.672612 -0.000097 0.000098 0.000166 df H 24.394009 4.632981 17.941538 0.001403 0.000654 -0.000089 df H 22.045437 2.219444 17.540201 0.000075 0.000317 -0.000006 df H 22.317786 3.847900 20.504633 0.000028 -0.000101 -0.000159 df H 20.055560 16.282567 24.453386 -0.000147 -0.000038 0.000184 df H 20.186697 12.972357 25.164366 -0.000115 0.000160 -0.000115 df H 17.942871 14.124985 22.893605 0.000050 0.000006 0.000202 df binding energy -20.8699148Ha -567.89952eV -13096.331kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8121148Ha Electrostatic = -1.3578549Ha Exchange-correlation = 7.3978811Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4037484Ha ===================== Total DFT-D energy = -18979.0523248Ha Total Energy Binding E Time Iter Ef -18979.052325Ha -20.8699148Ha 3.0m 16 Df binding energy extrapolated to T=0K -20.8699148 Ha -567.89952 eV Evaluating last optimization step: Predicted energy change = -0.001423 Ha Actual energy change = 0.000320 Ha Rejection threshold = 0.000200 Ha Warning: Energy went up too far during optimization. Dismissing last step and starting in new search direction. internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 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 Geometry optimization: predicted energy change is -0.001311 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.131092 Norm of Displacement of Cartesian Coordinates: 1.747514 internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647348Ha -20.4649382Ha 1.55E-02 3.1m 1 Ef -18978.640699Ha -20.4582891Ha 1.21E-02 3.1m 2 Ef -18978.649109Ha -20.4666994Ha 2.46E-03 3.1m 3 Ef -18978.648490Ha -20.4660801Ha 1.19E-03 3.1m 4 Ef -18978.648394Ha -20.4659841Ha 7.91E-04 3.1m 5 Ef -18978.648350Ha -20.4659404Ha 4.35E-04 3.2m 6 Ef -18978.648359Ha -20.4659487Ha 8.98E-05 3.2m 7 Ef -18978.648378Ha -20.4659680Ha 3.99E-05 3.2m 8 Ef -18978.648384Ha -20.4659735Ha 2.00E-05 3.2m 9 Ef -18978.648385Ha -20.4659752Ha 1.17E-05 3.2m 10 Ef -18978.648386Ha -20.4659759Ha 6.31E-06 3.3m 11 Ef -18978.648386Ha -20.4659761Ha 2.64E-06 3.3m 12 Ef -18978.648386Ha -20.4659762Ha 1.59E-06 3.3m 13 Ef -18978.648386Ha -20.4659764Ha 9.84E-07 3.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16112Ha -4.384eV Energy of Lowest Unoccupied Molecular Orbital: -0.11537Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.731051 18.405244 17.627512 -0.001074 0.000753 0.000020 df S 12.699315 18.202183 21.057275 -0.001211 0.001554 -0.000894 df Au 16.987747 21.298529 8.762780 -0.001563 0.000326 -0.000523 df S 15.035027 23.444305 5.222965 -0.001271 -0.000441 0.000935 df Au 17.998740 24.454664 13.261343 -0.000341 0.000852 -0.000001 df Au 22.395714 27.338125 14.512472 -0.000527 -0.000849 0.001120 df Au 12.923005 25.854788 12.038598 0.000847 -0.000645 -0.001642 df Au 14.481347 15.350643 13.123156 -0.001163 -0.001087 0.000178 df Au 9.740057 17.712837 14.165255 0.000699 -0.000637 0.001254 df Au 15.829835 10.245333 11.966478 -0.000192 0.001315 -0.001224 df Au 23.245378 22.421484 13.347177 0.000120 0.000166 -0.000235 df Au 25.688304 19.981836 17.219603 0.000668 -0.000420 -0.001034 df Au 21.500881 25.422101 9.495309 0.000491 0.000377 0.000907 df Au 27.910749 20.600562 12.289816 -0.001106 -0.000983 -0.001198 df Au 13.613035 20.908717 13.146106 0.000143 0.000342 -0.000221 df S 6.757730 14.642852 15.646041 0.001617 -0.000314 0.001416 df S 31.679066 18.614718 10.754442 -0.001112 -0.001219 -0.001516 df Au 24.133621 16.858423 13.313771 0.000808 -0.000264 0.000520 df Au 19.928416 21.707038 17.738935 0.001513 0.000493 0.000481 df S 21.163805 24.317559 21.288246 0.001326 -0.000132 -0.000790 df Au 21.998939 19.445226 8.841313 0.000247 0.001430 0.000154 df S 24.925515 20.213872 5.394936 0.000631 0.001337 0.000222 df Au 24.386274 11.574898 14.419241 -0.001021 -0.000141 0.001496 df S 20.289065 28.285335 6.122776 -0.001936 0.002022 0.001345 df S 21.215326 31.411276 16.098972 -0.001553 -0.001243 0.001588 df Au 19.728597 13.324276 13.208712 0.000404 0.000242 -0.000671 df S 28.472463 10.507784 16.063434 -0.000716 0.002083 0.001427 df Au 23.263665 13.459757 9.423588 -0.001458 -0.002392 -0.000493 df S 26.457983 13.178890 6.138685 0.002267 0.000958 0.002042 df S 28.136658 18.093643 20.604691 0.001361 -0.002353 -0.001318 df Au 16.317097 12.325649 16.982915 -0.001233 0.000516 -0.001401 df S 13.398443 11.090656 20.296161 -0.003475 -0.000425 -0.001283 df S 12.258053 8.002410 10.318217 -0.000928 0.001675 -0.001548 df S 12.818592 30.108420 10.490587 0.001845 -0.000757 -0.001265 df Au 20.712540 16.437837 17.707365 0.000226 -0.000774 0.000076 df S 22.294142 13.967740 21.224703 -0.000935 -0.001972 -0.000961 df Au 17.900053 16.030562 8.732637 0.001156 -0.001425 -0.000276 df S 17.192306 13.180069 5.225720 0.001307 -0.000701 0.000778 df Au 14.386188 24.246330 17.042029 -0.000434 0.000278 -0.000544 df Au 12.045877 17.887612 9.234832 -0.000267 0.000015 0.001330 df S 10.309683 15.358076 5.823381 -0.001103 -0.003582 0.001204 df S 14.694263 27.302786 20.449899 0.001087 0.002567 -0.001489 df Au 10.116982 12.846026 17.905164 0.000926 0.000536 0.000199 df Au 11.257809 11.728141 8.147231 0.001067 0.000865 -0.000101 df Au 17.907898 29.334754 18.191476 0.000562 -0.001008 -0.000083 df Au 16.590634 29.194616 8.364150 0.000133 -0.000883 0.000065 df Au 28.305121 14.336809 18.276693 -0.000996 -0.000041 -0.000243 df Au 29.036418 15.859133 8.513660 -0.001157 0.000347 -0.000317 df Au 19.601998 10.025848 7.172416 0.002502 0.001429 0.000350 df S 22.126359 6.779727 8.830925 -0.001150 0.001772 0.000158 df Au 21.038555 7.001633 13.120471 0.000040 -0.000089 -0.000191 df Au 21.246364 10.198021 19.181675 0.002376 -0.000218 0.000709 df S 20.123474 6.299370 17.397567 0.003529 0.001172 -0.001331 df Au 26.466971 23.823492 7.434186 -0.000865 0.000686 -0.000371 df S 28.060423 27.564722 9.191462 0.000452 -0.002282 0.000289 df Au 28.224441 26.526704 13.498069 0.000549 0.000320 0.000104 df Au 25.063764 25.204906 19.408394 0.000601 0.000423 0.000410 df S 29.102304 26.090485 17.823440 -0.002739 0.001660 -0.000780 df Au 11.058256 23.045193 7.110231 -0.000673 -0.000121 -0.000434 df S 6.947142 22.582265 8.688227 0.002288 0.002209 0.000770 df Au 7.619202 23.246181 13.019916 -0.000806 0.000048 -0.000029 df Au 10.104680 21.162467 19.054750 0.000450 0.000477 0.000915 df S 7.414484 24.231932 17.337501 -0.000024 -0.002965 -0.000653 df Au 18.870204 18.886137 13.233678 -0.000033 0.000095 -0.000147 df C 6.890181 15.837454 6.136816 0.000764 -0.000096 -0.000332 df C 13.364224 5.834494 7.849420 -0.000446 0.000625 0.001061 df C 4.773697 16.113070 18.079560 0.000560 0.000165 -0.000880 df C 13.125568 7.661548 19.875512 0.000101 0.001215 0.000499 df C 4.188641 23.380543 18.276839 0.000974 0.000718 0.000133 df C 5.139968 25.345485 7.635037 0.000257 -0.000931 -0.000191 df C 15.028384 21.041194 2.722022 0.000460 0.001003 0.000901 df C 14.229502 19.983769 23.607704 -0.000924 -0.000702 -0.000785 df C 11.855426 29.245584 20.022628 0.000603 -0.000940 0.000242 df C 23.404467 32.299706 18.638117 -0.000021 -0.000537 -0.000819 df C 22.390992 30.998167 6.609218 -0.000219 -0.001178 -0.000215 df C 10.424166 30.320975 7.993704 0.000252 -0.000401 0.000782 df C 22.898749 21.479190 2.882973 0.001046 -0.000471 0.001400 df C 31.383028 27.796728 8.232411 -0.000990 0.000180 0.000195 df C 29.933717 29.285420 18.880983 -0.000038 -0.000970 0.000226 df C 21.911569 22.012576 23.768603 -0.000806 0.001057 -0.001046 df C 31.250039 19.570752 20.236644 -0.001136 -0.000127 0.000417 df C 28.084285 8.075877 18.506138 -0.000890 -0.000046 0.000096 df C 27.743793 9.987257 6.558454 -0.000902 0.000289 0.000037 df C 33.091979 20.634869 8.318086 -0.000362 -0.000169 0.000961 df C 19.293983 14.421607 2.762061 -0.000941 -0.000347 0.001072 df C 20.771784 3.782772 7.738483 0.000640 0.000473 0.000321 df C 22.501828 4.006556 18.446535 -0.000583 0.000456 0.000403 df C 19.856928 14.348647 23.662218 0.001273 -0.000236 -0.000750 df H 5.930365 14.381711 5.013989 -0.000059 -0.000004 -0.000047 df H 6.460209 17.721057 5.385077 -0.000001 0.000019 0.000057 df H 6.290638 15.734356 8.115943 -0.000076 0.000028 -0.000026 df H 11.734843 5.272437 6.694448 -0.000028 -0.000086 -0.000136 df H 14.150264 4.164846 8.794469 -0.000340 0.000006 -0.000016 df H 14.803802 6.726205 6.653772 -0.000065 0.000112 -0.000274 df H 5.894515 17.318317 19.339169 -0.000081 -0.000151 0.000159 df H 3.856701 14.606409 19.171550 -0.000096 -0.000031 0.000133 df H 3.328099 17.240017 17.109537 -0.000105 -0.000046 0.000071 df H 14.867075 6.799572 20.597949 -0.000318 -0.000001 0.000047 df H 12.883242 7.161120 17.880447 -0.000074 -0.000128 0.000028 df H 11.495327 7.006434 20.978823 -0.000217 -0.000005 -0.000014 df H 4.083372 23.459864 20.346399 -0.000107 -0.000137 0.000090 df H 3.675022 21.491830 17.613592 -0.000224 -0.000230 -0.000281 df H 2.909315 24.789234 17.452245 -0.000069 -0.000001 0.000012 df H 3.218861 25.156555 8.392844 -0.000092 0.000075 0.000077 df H 5.083737 25.317552 5.562692 0.000014 0.000088 -0.000061 df H 5.987536 27.110235 8.296931 -0.000004 0.000157 0.000203 df H 14.327445 19.220328 3.417746 -0.000224 0.000013 -0.000086 df H 16.980196 20.848007 2.052656 -0.000120 -0.000022 -0.000013 df H 13.825975 21.715545 1.172304 -0.000070 -0.000029 -0.000056 df H 15.037371 21.763315 22.921297 0.000121 -0.000048 0.000025 df H 15.727204 18.773661 24.377371 0.000029 0.000142 -0.000029 df H 12.818272 20.364012 25.078687 0.000066 0.000055 0.000100 df H 12.072544 30.964635 21.163545 -0.000024 0.000118 0.000098 df H 10.236981 28.139531 20.697041 -0.000015 0.000059 -0.000002 df H 11.570198 29.742783 18.032248 0.000073 0.000258 0.000003 df H 22.510348 33.786480 19.775312 0.000078 0.000065 0.000091 df H 25.121598 33.047108 17.746879 0.000216 -0.000028 0.000031 df H 23.868671 30.673315 19.837201 -0.000136 0.000145 0.000220 df H 22.483006 31.533724 8.607391 -0.000041 0.000140 -0.000035 df H 21.674411 32.582824 5.477786 0.000008 0.000150 0.000012 df H 24.278998 30.449802 5.952776 -0.000017 0.000033 -0.000132 df H 8.574817 30.472496 8.921027 -0.000110 0.000054 -0.000061 df H 10.472263 28.658482 6.756181 0.000024 0.000157 -0.000147 df H 10.785716 32.037910 6.885306 0.000009 0.000046 -0.000098 df H 21.863717 19.877987 2.068161 0.000056 0.000054 -0.000104 df H 24.110621 22.334584 1.433032 -0.000066 -0.000013 -0.000164 df H 21.572868 22.891553 3.615441 -0.000038 0.000010 -0.000046 df H 31.447688 27.930117 6.163800 0.000091 0.000057 -0.000072 df H 32.478289 26.164510 8.870611 0.000097 0.000166 0.000058 df H 32.152504 29.530558 9.072278 0.000122 -0.000000 -0.000026 df H 28.569474 30.690191 18.220164 -0.000093 0.000261 -0.000226 df H 31.814715 29.717525 18.120745 0.000005 0.000144 -0.000093 df H 29.996874 29.274819 20.953251 -0.000047 0.000068 0.000071 df H 20.115698 21.206249 24.416911 0.000180 -0.000010 0.000048 df H 22.832043 23.018764 25.331957 0.000128 -0.000086 0.000128 df H 23.155112 20.511581 23.068685 0.000212 0.000047 0.000096 df H 31.102743 21.517417 20.931145 0.000054 -0.000134 0.000013 df H 31.848183 19.586140 18.254065 0.000196 -0.000188 -0.000003 df H 32.609086 18.503654 21.385089 0.000124 -0.000072 0.000027 df H 27.936967 6.245913 17.539319 -0.000784 -0.000616 0.000029 df H 26.390435 8.419854 19.650425 -0.000012 -0.000263 -0.000189 df H 29.770965 8.086374 19.713439 -0.000063 -0.000028 0.000003 df H 28.052063 9.549560 8.559075 0.000034 -0.000056 0.000085 df H 29.532217 9.869435 5.514916 -0.000084 -0.000205 -0.000026 df H 26.366557 8.655248 5.767414 -0.000347 -0.000252 -0.000025 df H 34.146130 22.135970 9.285212 0.000017 -0.000067 -0.000051 df H 31.645190 21.458389 7.082772 0.000049 -0.000184 -0.000263 df H 34.404343 19.481729 7.198757 0.000071 0.000017 -0.000082 df H 21.195974 14.785775 3.496794 0.000123 -0.000041 -0.000121 df H 18.444204 16.180355 2.068881 -0.000028 -0.000187 0.000058 df H 19.382131 13.034321 1.222109 0.000151 -0.000053 -0.000038 df H 18.779639 3.612036 8.259422 0.000712 -0.000100 -0.000004 df H 21.863575 2.250799 8.611195 0.000048 -0.000104 0.000010 df H 20.976473 3.706483 5.676085 -0.000091 0.000134 -0.000009 df H 24.413571 4.603508 17.934790 0.001432 0.000710 -0.000192 df H 22.062753 2.190955 17.545684 0.000202 0.000055 -0.000095 df H 22.344376 3.827007 20.506794 0.000032 -0.000055 0.000024 df H 20.069411 16.258034 24.441523 -0.000143 -0.000097 0.000115 df H 20.197692 12.947543 25.152654 -0.000110 0.000063 0.000087 df H 17.954247 14.104569 22.881678 -0.000002 0.000042 0.000060 df binding energy -20.8694522Ha -567.88693eV -13096.041kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8067959Ha Electrostatic = -1.3668328Ha Exchange-correlation = 7.4017299Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4034757Ha ===================== Total DFT-D energy = -18979.0518623Ha Total Energy Binding E Time Iter Ef -18979.051862Ha -20.8694522Ha 3.4m 15 Df binding energy extrapolated to T=0K -20.8694522 Ha -567.88693 eV Evaluating last optimization step: Predicted energy change = -0.001311 Ha Actual energy change = 0.000782 Ha Rejection threshold = 0.000200 Ha Warning: optimizer is doing something very strange. Reverting step and switching to optimizing in cartesian coordinates. internal constraints # type target actual definition 1 Torsion -37.60 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 42.67 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -37.81 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 42.47 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -37.72 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 42.61 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 18.89426496444280 18.89399413380784 13.22781514347102 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 -18981.197786Ha -23.0153760Ha 1.35E-01 3.5m 1 Ef -18979.239424Ha -21.0570138Ha 8.34E-02 3.5m 2 Ef -18978.770728Ha -20.5883178Ha 4.97E-02 3.5m 3 Ef -18978.710820Ha -20.5284099Ha 2.99E-02 3.5m 4 Ef -18978.657335Ha -20.4749251Ha 1.03E-02 3.6m 5 Ef -18978.649824Ha -20.4674135Ha 3.43E-03 3.6m 6 Ef -18978.648808Ha -20.4663976Ha 1.71E-03 3.6m 7 Ef -18978.648540Ha -20.4661295Ha 7.63E-04 3.6m 8 Ef -18978.648408Ha -20.4659977Ha 3.83E-04 3.6m 9 Ef -18978.648348Ha -20.4659376Ha 1.46E-04 3.7m 10 Ef -18978.648333Ha -20.4659233Ha 6.40E-05 3.7m 11 Ef -18978.648333Ha -20.4659226Ha 3.29E-05 3.7m 12 Ef -18978.648331Ha -20.4659210Ha 1.90E-05 3.7m 13 Ef -18978.648330Ha -20.4659201Ha 1.21E-05 3.7m 14 Ef -18978.648328Ha -20.4659184Ha 6.41E-06 3.8m 15 Ef -18978.648327Ha -20.4659174Ha 3.22E-06 3.8m 16 Ef -18978.648327Ha -20.4659168Ha 2.00E-06 3.8m 17 Ef -18978.648327Ha -20.4659166Ha 1.35E-06 3.8m 18 Ef -18978.648327Ha -20.4659165Ha 8.91E-07 3.8m 19 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16121Ha -4.387eV Energy of Lowest Unoccupied Molecular Orbital: -0.11502Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.777565 18.422564 17.636423 0.001676 0.001391 0.000601 df S 12.765215 18.226181 21.079322 -0.000906 0.002338 -0.001107 df Au 17.003405 21.271429 8.745389 -0.000124 -0.002464 -0.001193 df S 15.045731 23.380777 5.189586 -0.001400 -0.001033 0.001103 df Au 18.001276 24.462734 13.262407 -0.000481 0.001387 0.000133 df Au 22.388937 27.361712 14.512239 -0.000426 -0.000853 0.000571 df Au 12.924358 25.845386 12.052168 0.000865 -0.000834 -0.000816 df Au 14.522648 15.336954 13.118417 -0.001191 -0.000843 -0.000223 df Au 9.771817 17.680152 14.165064 0.000771 -0.000486 0.000850 df Au 15.904275 10.233088 11.959763 0.000324 0.000816 -0.000843 df Au 23.255388 22.449541 13.344019 0.000733 0.000438 0.000042 df Au 25.716888 20.020281 17.209454 0.001079 0.001222 -0.000677 df Au 21.498206 25.450834 9.499193 0.000930 0.000553 0.000931 df Au 27.929337 20.652323 12.284510 -0.001129 -0.000526 -0.000793 df Au 13.627493 20.897441 13.147555 -0.000299 0.000517 -0.000014 df S 6.813616 14.589930 15.650027 0.001511 -0.000309 0.001473 df S 31.705059 18.685586 10.746432 -0.001332 -0.001131 -0.001633 df Au 24.168835 16.893909 13.304980 0.001380 -0.000791 0.000152 df Au 19.948017 21.690575 17.747408 0.000733 -0.001686 0.000985 df S 21.176444 24.275105 21.314052 0.001611 -0.000636 -0.001071 df Au 21.995927 19.471090 8.823383 -0.001862 0.001105 -0.000346 df S 24.889331 20.245591 5.354487 0.000276 0.001913 0.000431 df Au 24.454746 11.618787 14.403257 -0.000375 0.000951 0.000566 df S 20.278931 28.315554 6.133108 -0.001917 0.002032 0.001614 df S 21.191189 31.425366 16.106110 -0.001630 -0.001161 0.001752 df Au 19.783698 13.337724 13.199831 -0.000091 -0.000441 -0.000090 df S 28.550315 10.576498 16.039615 0.000139 0.002144 0.001732 df Au 23.319939 13.490691 9.416697 -0.000168 -0.001108 0.000508 df S 26.514053 13.227271 6.132037 0.002828 0.001054 0.002043 df S 28.182297 18.149565 20.588482 0.001343 -0.002103 -0.001743 df Au 16.377575 12.316371 16.970328 0.001004 -0.001373 -0.000415 df S 13.471454 11.055274 20.281666 -0.002524 -0.000337 -0.001825 df S 12.345775 7.980063 10.301049 -0.000252 0.001980 -0.001655 df S 12.811424 30.101258 10.512431 0.001736 -0.000724 -0.001378 df Au 20.704131 16.453671 17.714770 -0.002115 0.000582 0.000691 df S 22.256504 13.973462 21.233596 -0.001645 -0.001771 -0.001082 df Au 17.932528 16.064233 8.715301 0.001510 0.001328 -0.000605 df S 17.224031 13.266351 5.170374 0.001722 -0.000485 0.000861 df Au 14.389932 24.238749 17.041140 -0.001312 -0.000038 -0.000423 df Au 12.072926 17.867905 9.237559 -0.000632 0.000755 0.001059 df S 10.351033 15.330346 5.826425 -0.000791 -0.003330 0.001402 df S 14.684946 27.293801 20.448708 0.000965 0.002362 -0.001781 df Au 10.183412 12.799411 17.893886 0.000688 0.000658 0.000148 df Au 11.317750 11.705695 8.148030 0.000973 0.000831 0.000070 df Au 17.888330 29.338051 18.190671 0.000565 -0.000883 -0.000142 df Au 16.585038 29.207595 8.385330 -0.000003 -0.000783 0.000087 df Au 28.368419 14.401994 18.252284 -0.000879 -0.000167 -0.000310 df Au 29.078326 15.916452 8.509323 -0.001042 0.000384 -0.000195 df Au 19.529690 10.056922 7.144067 0.000773 -0.000103 -0.000362 df S 21.933905 6.768261 8.886609 -0.002884 0.001254 0.001176 df Au 20.772258 7.062895 13.150187 -0.000025 -0.000576 0.000291 df Au 21.042765 10.250316 19.201714 -0.001010 0.000594 0.000373 df S 19.751613 6.411586 17.408963 0.001725 0.001849 -0.001035 df Au 26.425433 23.843370 7.410944 -0.000934 0.000772 -0.000155 df S 28.002719 27.561777 9.221758 0.000259 -0.002750 0.000592 df Au 28.194553 26.449079 13.506433 0.000382 0.000140 0.000268 df Au 25.083516 25.113214 19.433824 0.000904 -0.001017 0.000188 df S 29.116637 25.944215 17.813429 -0.002790 0.000663 -0.000986 df Au 11.076335 22.935824 7.076046 -0.000675 -0.001084 -0.000529 df S 6.989080 22.428602 8.696114 0.002450 0.001783 0.000969 df Au 7.691100 23.177797 13.007602 -0.000687 0.000048 -0.000110 df Au 10.181179 21.183018 19.064440 0.000947 0.001035 0.000591 df S 7.514520 24.244649 17.305434 0.000691 -0.002988 -0.000647 df Au 18.893622 18.896004 13.229366 -0.000076 0.000129 -0.000060 df C 6.929700 15.800019 6.136611 0.000583 -0.000097 -0.000104 df C 13.461067 5.829023 7.822263 -0.000110 0.000515 0.000666 df C 4.826030 16.030329 18.097949 0.000539 -0.000249 -0.000643 df C 13.234319 7.623917 19.853730 0.000375 0.000772 0.000001 df C 4.287219 23.436919 18.273403 0.000943 0.000189 -0.000087 df C 5.123580 25.139612 7.613450 0.000492 -0.000816 0.000132 df C 15.086274 20.964802 2.702114 0.000255 0.000846 0.000906 df C 14.320894 20.003976 23.616160 -0.000679 -0.000536 -0.000751 df C 11.836015 29.223328 20.026254 0.000505 -0.000634 0.000016 df C 23.370274 32.324513 18.649278 -0.000451 -0.000291 -0.000698 df C 22.383441 31.027002 6.618643 -0.000335 -0.000882 -0.000122 df C 10.426454 30.329806 8.009188 0.000606 -0.000134 0.000671 df C 22.834747 21.496353 2.858270 0.000887 -0.000513 0.001171 df C 31.318425 27.820696 8.249578 -0.000932 -0.000157 0.000071 df C 30.007986 29.113354 18.895255 -0.000287 -0.000996 -0.000148 df C 21.883429 21.951749 23.788485 -0.000488 0.000733 -0.000843 df C 31.280823 19.657266 20.218645 -0.000881 -0.000080 0.000092 df C 28.192303 8.144288 18.485438 0.000264 0.000636 -0.000228 df C 27.810197 10.039128 6.545134 -0.000217 0.000573 -0.000131 df C 33.109269 20.709157 8.308423 -0.000394 -0.000356 0.000679 df C 19.361572 14.507233 2.737708 -0.000890 -0.000179 0.000874 df C 20.513292 3.804571 7.790672 0.000407 0.000887 0.000239 df C 21.999870 4.008397 18.491930 -0.000798 0.000696 -0.000294 df C 19.848036 14.446154 23.682927 0.000816 -0.000341 -0.000719 df H 5.972938 14.342494 5.014170 -0.000087 0.000149 0.000021 df H 6.498322 17.682374 5.382120 0.000055 0.000132 0.000001 df H 6.328464 15.698667 8.114722 -0.000023 0.000042 -0.000189 df H 11.833996 5.263415 6.667161 0.000189 0.000039 0.000010 df H 14.255681 4.159726 8.761250 -0.000063 -0.000075 0.000050 df H 14.894337 6.731843 6.628072 -0.000234 -0.000071 -0.000199 df H 5.939739 17.235750 19.362982 -0.000090 -0.000241 0.000206 df H 3.923240 14.510588 19.182148 0.000044 0.000158 0.000030 df H 3.369575 17.150251 17.136060 -0.000068 -0.000283 -0.000076 df H 14.983882 6.780455 20.579986 0.000117 -0.000068 0.000304 df H 13.001660 7.124068 17.857916 -0.000176 -0.000066 0.000130 df H 11.610151 6.949733 20.952374 0.000236 -0.000027 -0.000250 df H 4.194196 23.554096 20.341598 0.000136 -0.000040 0.000009 df H 3.750728 21.543552 17.645429 -0.000251 0.000497 -0.000093 df H 3.019190 24.843746 17.429457 0.000151 -0.000109 -0.000048 df H 3.214297 24.924629 8.393119 0.000131 -0.000068 0.000101 df H 5.049526 25.073668 5.542540 0.000091 0.000012 0.000002 df H 5.940074 26.931545 8.236956 -0.000481 -0.000242 -0.000034 df H 14.409384 19.137396 3.401995 -0.000084 0.000141 -0.000337 df H 17.044643 20.798211 2.044304 0.000138 -0.000059 0.000019 df H 13.882209 21.613165 1.143839 0.000070 -0.000190 0.000144 df H 15.138239 21.775233 22.921893 0.000241 -0.000342 0.000141 df H 15.814577 18.784512 24.377357 0.000109 0.000109 -0.000173 df H 12.921604 20.396234 25.095262 0.000062 -0.000000 0.000073 df H 12.046510 30.941107 21.168419 -0.000056 -0.000166 -0.000093 df H 10.224421 28.107847 20.702939 -0.000136 -0.000076 0.000125 df H 11.545668 29.721286 18.037423 0.000110 0.000257 0.000195 df H 22.466848 33.807064 19.783343 0.000151 -0.000087 -0.000032 df H 25.084076 33.080822 17.758816 -0.000053 0.000086 -0.000098 df H 23.840789 30.702318 19.850777 -0.000184 0.000213 0.000231 df H 22.483637 31.558088 8.616947 -0.000073 0.000118 -0.000250 df H 21.664807 32.614058 5.493779 0.000174 -0.000088 0.000232 df H 24.268390 30.477952 5.952692 0.000128 0.000006 -0.000225 df H 8.575855 30.478120 8.934382 0.000167 0.000268 0.000096 df H 10.476951 28.676719 6.760090 0.000097 0.000275 -0.000200 df H 10.792032 32.053540 6.913721 -0.000052 -0.000116 -0.000047 df H 21.806701 19.886983 2.052213 -0.000035 0.000062 -0.000092 df H 24.027796 22.360277 1.398804 -0.000248 -0.000162 -0.000068 df H 21.503249 22.897101 3.600926 -0.000015 -0.000211 -0.000169 df H 31.370374 27.989503 6.183162 -0.000030 -0.000023 -0.000009 df H 32.424729 26.184156 8.854416 0.000087 0.000319 0.000025 df H 32.082569 29.543444 9.115379 -0.000122 -0.000157 0.000127 df H 28.661114 30.547553 18.265801 0.000398 -0.000021 0.000042 df H 31.886562 29.521406 18.116986 -0.000178 -0.000061 -0.000128 df H 30.094675 29.078501 20.966384 -0.000070 0.000035 -0.000007 df H 20.073348 21.166697 24.423811 -0.000134 -0.000127 -0.000040 df H 22.808462 22.940760 25.359115 0.000027 -0.000170 -0.000151 df H 23.110914 20.437849 23.090787 -0.000072 0.000203 0.000328 df H 31.114994 21.600773 20.919649 -0.000008 0.000246 0.000177 df H 31.874677 19.683608 18.235817 0.000087 -0.000217 0.000240 df H 32.651392 18.600747 21.361337 -0.000090 0.000160 -0.000228 df H 28.057112 6.315228 17.516549 0.000101 0.000266 -0.000051 df H 26.499751 8.473142 19.635460 -0.000084 -0.000166 -0.000124 df H 29.883838 8.167073 19.686292 0.000113 -0.000149 0.000098 df H 28.119113 9.595994 8.543760 0.000013 -0.000076 -0.000209 df H 29.598143 9.928236 5.500616 -0.000097 -0.000092 -0.000014 df H 26.435266 8.707104 5.750185 -0.000150 0.000005 0.000046 df H 34.156470 22.214768 9.276705 0.000048 -0.000037 0.000083 df H 31.660627 21.525132 7.071135 0.000187 -0.000235 -0.000217 df H 34.427062 19.561617 7.190983 -0.000081 0.000163 0.000011 df H 21.261155 14.841693 3.490217 -0.000147 -0.000098 -0.000320 df H 18.537007 16.282785 2.056027 -0.000078 0.000197 -0.000046 df H 19.446256 13.134600 1.185623 0.000201 0.000092 0.000172 df H 18.507453 3.694696 8.271238 0.000163 -0.000153 -0.000124 df H 21.542982 2.250559 8.698562 -0.000092 0.000114 0.000140 df H 20.758214 3.705806 5.733715 -0.000062 0.000044 -0.000025 df H 23.945608 4.508524 18.010130 -0.000275 -0.000288 0.000218 df H 21.484744 2.217102 17.582828 0.000109 0.000134 -0.000205 df H 21.801021 3.838619 20.549120 -0.000063 0.000054 -0.000081 df H 20.132143 16.350749 24.449566 -0.000074 0.000008 -0.000182 df H 20.149992 13.041440 25.178312 -0.000051 0.000041 0.000081 df H 17.933637 14.266128 22.916051 0.000138 0.000427 0.000176 df binding energy -20.8706094Ha -567.91842eV -13096.767kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9031671Ha Electrostatic = -1.2830840Ha Exchange-correlation = 7.4144123Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4046929Ha ===================== Total DFT-D energy = -18979.0530194Ha Total Energy Binding E Time Iter Ef -18979.053019Ha -20.8706094Ha 4.0m 20 Df binding energy extrapolated to T=0K -20.8706094 Ha -567.91842 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 8.349128 9.748801 9.332793 2 S 6.755061 9.644880 11.154697 3 Au 8.997814 11.256355 4.627860 4 S 7.961858 12.372574 2.746211 5 Au 9.525865 12.945121 7.018164 6 Au 11.847715 14.479194 7.679546 7 Au 6.839276 13.676789 6.377733 8 Au 7.685054 8.115967 6.941967 9 Au 5.171023 9.355934 7.495829 10 Au 8.416180 5.415117 6.328834 11 Au 12.306222 11.879785 7.061351 12 Au 13.608791 10.594277 9.106851 13 Au 11.376361 13.468002 5.026756 14 Au 14.779569 10.928738 6.500683 15 Au 7.211359 11.058450 6.957386 16 S 3.605610 7.720659 8.281638 17 S 16.777595 9.887987 5.686767 18 Au 12.789597 8.939872 7.040692 19 Au 10.556036 11.478158 9.391524 20 S 11.206091 12.845832 11.278911 21 Au 11.639743 10.303657 4.669133 22 S 13.170867 10.713505 2.833473 23 Au 12.940894 6.148397 7.621875 24 S 10.731148 14.983946 3.245501 25 S 11.213894 16.629588 8.522986 26 Au 10.469082 7.058020 6.985050 27 S 15.108176 5.596842 8.487799 28 Au 12.340380 7.138966 4.983101 29 S 14.030632 6.999570 3.244934 30 S 14.913429 9.604336 10.894955 31 Au 8.666639 6.517543 8.980311 32 S 7.128786 5.850199 10.732595 33 S 6.533103 4.222867 5.451080 34 S 6.779514 15.928900 5.562939 35 Au 10.956154 8.706908 9.374252 36 S 11.777635 7.394437 11.236335 37 Au 9.489485 8.500826 4.611939 38 S 9.114565 7.020250 2.736044 39 Au 7.614824 12.826594 9.017783 40 Au 6.388717 9.455288 4.888306 41 S 5.477531 8.112470 3.083211 42 S 7.770939 14.443258 10.820990 43 Au 5.388829 6.773156 9.469037 44 Au 5.989095 6.194387 4.311752 45 Au 9.466096 15.525028 9.626088 46 Au 8.776424 15.455993 4.437326 47 Au 15.011921 7.621207 9.658693 48 Au 15.387587 8.422624 4.502940 49 Au 10.334667 5.321894 3.780478 50 S 11.606922 3.581610 4.702591 51 Au 10.992205 3.737523 6.958780 52 Au 11.135352 5.424233 10.161109 53 S 10.452103 3.392865 9.212426 54 Au 13.983737 12.617368 3.921703 55 S 14.818401 14.585064 4.879944 56 Au 14.919915 13.996250 7.147297 57 Au 13.273625 13.289341 10.283937 58 S 15.407861 13.729087 9.426461 59 Au 5.861344 12.137115 3.744482 60 S 3.698462 11.868705 4.601785 61 Au 4.069955 12.265162 6.883327 62 Au 5.387648 11.209570 10.088467 63 S 3.976513 12.829716 9.157642 64 Au 9.998074 9.999335 7.000679 65 C 3.667039 8.361010 3.247355 66 C 7.123290 3.084586 4.139363 67 C 2.553825 8.482885 9.577022 68 C 7.003300 4.034403 10.506142 69 C 2.268699 12.402283 9.669868 70 C 2.711282 13.303310 4.028864 71 C 7.983312 11.094095 1.429897 72 C 7.578291 10.585648 12.497134 73 C 6.263349 15.464319 10.597437 74 C 12.367016 17.105395 9.868773 75 C 11.844807 16.418782 3.502435 76 C 5.517442 16.049842 4.238280 77 C 12.083627 11.375380 1.512532 78 C 16.572997 14.722079 4.365489 79 C 15.879542 15.406124 9.998938 80 C 11.580212 11.616365 12.588324 81 C 16.553098 10.402177 10.699246 82 C 14.918724 4.309772 9.782072 83 C 14.716522 5.312478 3.463536 84 C 17.520671 10.958814 4.396628 85 C 10.245703 7.676897 1.448733 86 C 10.855167 2.013292 4.122646 87 C 11.641830 2.121152 9.785508 88 C 10.503128 7.644575 12.532465 89 H 3.160743 7.589721 2.653385 90 H 3.438764 9.357109 2.848095 91 H 3.348879 8.307377 4.294126 92 H 6.262281 2.785279 3.528110 93 H 7.543782 2.201232 4.636254 94 H 7.881744 3.562338 3.507425 95 H 3.143174 9.120766 10.246449 96 H 2.076089 7.678673 10.150756 97 H 1.783102 9.075522 9.068012 98 H 7.929129 3.588062 10.890460 99 H 6.880182 3.769894 9.450002 100 H 6.143828 3.677640 11.087519 101 H 2.219473 12.464291 10.764310 102 H 1.984800 11.400357 9.337559 103 H 1.597687 13.146744 9.223272 104 H 1.700933 13.189545 4.441448 105 H 2.672094 13.268414 2.932986 106 H 3.143352 14.251560 4.358810 107 H 7.625117 10.127074 1.800258 108 H 9.019637 11.005939 1.081799 109 H 7.346149 11.437194 0.605293 110 H 8.010811 11.522957 12.129743 111 H 8.368714 9.940336 12.899942 112 H 6.837819 10.793222 13.279841 113 H 6.374739 16.373329 11.201845 114 H 5.410531 14.874032 10.955523 115 H 6.109704 15.727827 9.544993 116 H 11.888944 17.889928 10.468894 117 H 13.273921 17.505617 9.397561 118 H 12.616002 16.246967 10.504579 119 H 11.897828 16.699821 4.559892 120 H 11.464522 17.258616 2.907183 121 H 12.842279 16.128238 3.150029 122 H 4.538147 16.128327 4.727872 123 H 5.544164 15.175066 3.577285 124 H 5.710898 16.962003 3.658583 125 H 11.539609 10.523738 1.085985 126 H 12.714962 11.832549 0.740215 127 H 11.379030 12.116624 1.905528 128 H 16.600487 14.811407 3.271989 129 H 17.158428 13.856059 4.685555 130 H 16.977364 15.633717 4.823651 131 H 15.166808 16.165069 9.665846 132 H 16.873642 15.622055 9.587096 133 H 15.925416 15.387680 11.094932 134 H 10.622358 11.200934 12.924524 135 H 12.069718 12.139727 13.419466 136 H 12.229769 10.815244 12.219118 137 H 16.465346 11.430637 11.070201 138 H 16.867353 10.416117 9.649979 139 H 17.278372 9.843092 11.303933 140 H 14.847184 3.341875 9.269358 141 H 14.023065 4.483793 10.390638 142 H 15.813846 4.321829 10.417537 143 H 14.879994 5.077982 4.521163 144 H 15.662663 5.253796 2.910801 145 H 13.988940 4.607601 3.042867 146 H 18.074826 11.755549 4.909021 147 H 16.754082 11.390609 3.741884 148 H 18.218016 10.351562 3.805304 149 H 11.250919 7.853886 1.846944 150 H 9.809362 8.616479 1.088003 151 H 10.290516 6.950531 0.627405 152 H 9.793723 1.955149 4.376951 153 H 11.400055 1.190944 4.603081 154 H 10.984774 1.961028 3.034151 155 H 12.671470 2.385808 9.530550 156 H 11.369237 1.173240 9.304432 157 H 11.536604 2.031310 10.874126 158 H 10.653471 8.652444 12.938153 159 H 10.662917 6.901233 13.323789 160 H 9.490072 7.549310 12.126652 ---------------------------------------------------------------------- Energy is -20.870609392 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0530194 -0.0003750 0.003330 0.022133 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.649847Ha -20.4674366Ha 1.54E-02 4.0m 1 Ef -18978.641923Ha -20.4595129Ha 1.21E-02 4.0m 2 Ef -18978.650231Ha -20.4678214Ha 2.35E-03 4.0m 3 Ef -18978.649703Ha -20.4672926Ha 1.04E-03 4.1m 4 Ef -18978.649625Ha -20.4672149Ha 6.76E-04 4.1m 5 Ef -18978.649604Ha -20.4671937Ha 4.18E-04 4.1m 6 Ef -18978.649620Ha -20.4672098Ha 9.04E-05 4.1m 7 Ef -18978.649637Ha -20.4672273Ha 3.84E-05 4.2m 8 Ef -18978.649641Ha -20.4672307Ha 1.81E-05 4.2m 9 Ef -18978.649642Ha -20.4672318Ha 1.10E-05 4.2m 10 Ef -18978.649643Ha -20.4672328Ha 6.38E-06 4.2m 11 Ef -18978.649644Ha -20.4672341Ha 2.38E-06 4.2m 12 Ef -18978.649645Ha -20.4672346Ha 1.04E-06 4.3m 13 Ef -18978.649645Ha -20.4672347Ha 6.46E-07 4.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16132Ha -4.390eV Energy of Lowest Unoccupied Molecular Orbital: -0.11510Ha -3.132eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766475 18.413503 17.632499 0.000286 0.001146 0.000376 df S 12.771212 18.210651 21.086496 0.000039 0.000303 -0.000848 df Au 17.004109 21.287579 8.753194 -0.000717 -0.001424 -0.000684 df S 15.054958 23.387681 5.182489 -0.000453 -0.000084 0.001019 df Au 18.004423 24.453663 13.261551 -0.000304 0.000865 0.000142 df Au 22.386559 27.364769 14.511265 -0.000569 -0.000309 0.000761 df Au 12.924404 25.847101 12.054576 0.000747 -0.000507 -0.000859 df Au 14.530457 15.342419 13.119916 -0.000630 -0.000809 0.000124 df Au 9.770161 17.678733 14.161608 0.000635 -0.000489 0.000838 df Au 15.901101 10.233994 11.962728 0.000107 0.000721 -0.000859 df Au 23.250554 22.446642 13.343737 0.000201 0.000084 -0.000047 df Au 25.715476 20.015060 17.216641 0.001413 0.000745 0.000061 df Au 21.497798 25.450410 9.490845 0.000726 0.001016 0.000091 df Au 27.930566 20.652515 12.286461 -0.000785 -0.000626 -0.000885 df Au 13.629472 20.894015 13.147642 -0.000032 0.000065 -0.000063 df S 6.803753 14.591979 15.640207 0.000856 0.000032 0.000054 df S 31.713759 18.693028 10.757304 -0.000720 -0.000335 -0.000089 df Au 24.159820 16.899095 13.304010 0.000916 -0.000439 0.000236 df Au 19.943316 21.701651 17.740949 0.001021 -0.000803 0.000444 df S 21.165797 24.279384 21.320958 0.000442 0.000093 -0.000997 df Au 22.008246 19.463961 8.825621 -0.000374 0.001292 -0.000333 df S 24.887615 20.232886 5.351903 0.000399 0.000146 0.001219 df Au 24.457804 11.618667 14.402620 0.000126 0.000776 0.000769 df S 20.291541 28.301881 6.122438 -0.000638 -0.000667 0.000359 df S 21.201943 31.432952 16.094423 -0.000344 -0.000674 -0.000086 df Au 19.784287 13.340653 13.200398 -0.000093 0.000008 -0.000153 df S 28.549365 10.562319 16.028108 -0.000184 0.000349 0.000125 df Au 23.320687 13.490996 9.410792 0.000142 -0.001140 -0.000198 df S 26.495198 13.220341 6.118482 -0.000160 0.000285 0.000325 df S 28.173191 18.163453 20.599979 -0.000691 -0.000413 -0.000586 df Au 16.371837 12.319783 16.975116 0.000291 -0.001373 0.000057 df S 13.488304 11.057698 20.293721 0.000281 0.000755 -0.000467 df S 12.347483 7.967074 10.312066 0.000202 0.000812 -0.000010 df S 12.800009 30.105976 10.521632 0.000569 -0.000480 -0.000006 df Au 20.717977 16.449755 17.710263 -0.001252 -0.000282 0.000475 df S 22.267466 13.985201 21.240612 -0.000103 -0.000092 -0.000804 df Au 17.922675 16.055411 8.719243 0.001138 0.000052 -0.000404 df S 17.212555 13.269532 5.164908 0.000100 -0.000148 0.001168 df Au 14.393457 24.242495 17.046442 -0.001155 0.000549 0.000311 df Au 12.073001 17.867836 9.228859 -0.001027 0.000342 -0.000018 df S 10.356405 15.352479 5.817112 0.000438 -0.000081 0.000200 df S 14.678691 27.277972 20.460457 0.000676 -0.000454 -0.000604 df Au 10.178799 12.795119 17.892846 -0.000129 0.000492 -0.000247 df Au 11.311383 11.700124 8.147637 0.000577 -0.000181 0.000410 df Au 17.884619 29.343844 18.191609 0.000271 -0.000444 -0.000116 df Au 16.585009 29.212777 8.384812 -0.000249 -0.000178 0.000299 df Au 28.374203 14.403121 18.254327 -0.000372 0.000099 -0.000100 df Au 29.085288 15.914053 8.510695 0.000058 0.000732 0.000342 df Au 19.524598 10.057672 7.146373 0.000282 0.000320 -0.000468 df S 21.952965 6.760031 8.878894 -0.000728 0.000384 0.000559 df Au 20.772417 7.066668 13.148251 -0.000031 -0.000283 0.000076 df Au 21.049314 10.246301 19.199211 -0.000944 -0.000269 -0.000062 df S 19.740170 6.399440 17.415802 0.000252 0.000658 -0.000144 df Au 26.431510 23.838282 7.411925 -0.000735 0.000305 -0.000277 df S 28.000926 27.579945 9.217951 -0.000177 -0.000658 0.000613 df Au 28.192042 26.448177 13.504614 0.000127 0.000142 -0.000228 df Au 25.077508 25.119829 19.432669 0.000091 -0.000802 0.000463 df S 29.135103 25.939788 17.819915 -0.000434 0.000084 -0.000400 df Au 11.080854 22.942918 7.079444 0.000106 -0.000677 -0.000649 df S 6.972880 22.416766 8.689764 0.000376 0.000232 0.000480 df Au 7.695598 23.177495 13.008364 -0.000385 0.000085 0.000123 df Au 10.174944 21.176309 19.060580 0.000362 0.001021 0.000394 df S 7.510039 24.264360 17.309646 0.000415 -0.000813 -0.000506 df Au 18.894128 18.895172 13.229773 0.000022 0.000170 0.000037 df C 6.925501 15.800479 6.137532 -0.001179 -0.000485 0.000534 df C 13.461635 5.825665 7.817329 -0.000226 -0.000041 -0.001289 df C 4.822451 16.031842 18.102725 -0.000175 -0.000131 0.001395 df C 13.231200 7.618389 19.853525 -0.001285 -0.001481 -0.000545 df C 4.280706 23.435506 18.273854 -0.000718 -0.000520 -0.000116 df C 5.120326 25.145443 7.612771 -0.000074 0.001046 0.000247 df C 15.084218 20.958810 2.695862 -0.000661 -0.001192 -0.000871 df C 14.325780 20.007803 23.621240 0.000941 0.000845 0.000600 df C 11.832646 29.228233 20.026017 -0.000550 0.001836 -0.000385 df C 23.373119 32.326474 18.654458 -0.000090 0.000135 0.001440 df C 22.385489 31.033554 6.619661 0.000018 0.001953 0.000539 df C 10.422583 30.330736 8.004252 0.000215 0.000158 -0.001266 df C 22.828597 21.499929 2.850032 -0.001023 0.000607 -0.001546 df C 31.324994 27.821521 8.249368 0.001065 -0.000519 0.000353 df C 30.009715 29.120357 18.896015 -0.000408 0.001039 -0.000345 df C 21.887065 21.946576 23.794258 0.000826 -0.000963 0.000764 df C 31.287224 19.657499 20.217820 0.001634 -0.000353 -0.000532 df C 28.190311 8.139998 18.487083 -0.000406 -0.000112 0.000575 df C 27.811947 10.035194 6.546352 0.000938 -0.000605 0.000796 df C 33.111880 20.711398 8.303419 0.000121 -0.000096 -0.001336 df C 19.368074 14.508349 2.731648 0.001539 0.000157 -0.001044 df C 20.510076 3.798556 7.789168 -0.001258 -0.000509 0.000089 df C 22.005539 4.003771 18.493828 0.000913 -0.000102 -0.000004 df C 19.842177 14.448661 23.687805 -0.001302 0.000485 0.000659 df H 5.973531 14.341617 5.014069 -0.000142 0.000319 0.000094 df H 6.498091 17.681499 5.382096 0.000806 -0.000307 0.000056 df H 6.328655 15.698421 8.115754 -0.000058 0.000095 -0.000498 df H 11.832997 5.263248 6.667287 0.000631 0.000257 0.000530 df H 14.256111 4.160218 8.761024 -0.000213 0.000459 0.000385 df H 14.895773 6.732225 6.629478 -0.000379 -0.000290 0.000152 df H 5.940217 17.237221 19.361499 -0.000373 -0.000383 -0.000211 df H 3.923087 14.509746 19.181766 0.000421 0.000512 -0.000477 df H 3.370007 17.152118 17.136443 0.000321 -0.000394 -0.000373 df H 14.983266 6.780957 20.578040 0.000111 0.000631 0.000187 df H 13.002882 7.124521 17.857270 0.000112 -0.000138 0.000503 df H 11.608925 6.950018 20.953813 0.000830 0.000197 -0.000539 df H 4.193368 23.554370 20.341550 0.000450 0.000057 -0.000170 df H 3.752389 21.540425 17.646101 -0.000259 0.000463 0.000099 df H 3.018407 24.844382 17.429838 0.001030 -0.000179 0.000129 df H 3.213583 24.924979 8.392431 0.000749 -0.000583 -0.000011 df H 5.048962 25.073519 5.542483 0.000261 -0.000370 0.000161 df H 5.943102 26.932909 8.237083 -0.000566 -0.000411 -0.000243 df H 14.410057 19.136779 3.404098 0.000276 0.000845 -0.000459 df H 17.043786 20.798673 2.044243 -0.000119 0.000327 0.000482 df H 13.881956 21.614390 1.143156 0.000649 -0.000046 0.000920 df H 15.136520 21.777211 22.921072 -0.000197 -0.000794 0.000341 df H 15.813637 18.783858 24.378337 -0.000814 0.000150 -0.000805 df H 12.921175 20.396198 25.094764 0.000113 -0.000160 -0.000250 df H 12.046824 30.941871 21.168866 -0.000195 -0.000815 -0.000431 df H 10.225292 28.108188 20.702175 0.000482 -0.000366 0.000032 df H 11.544932 29.719534 18.036340 -0.000107 0.000080 0.000458 df H 22.465988 33.807424 19.783378 0.000339 -0.000518 -0.000501 df H 25.084442 33.080249 17.759341 -0.000489 -0.000218 -0.000468 df H 23.841960 30.701083 19.849142 -0.000164 0.000570 -0.000185 df H 22.484144 31.557243 8.618358 0.000142 -0.000054 -0.000641 df H 21.663812 32.614354 5.492442 0.000445 -0.000662 0.000486 df H 24.267612 30.477779 5.954125 -0.000348 -0.000537 -0.000167 df H 8.574739 30.476368 8.933888 0.000565 0.000109 0.000443 df H 10.476297 28.675094 6.761563 -0.000008 0.000592 0.000257 df H 10.792338 32.054097 6.914204 -0.000026 -0.000595 0.000448 df H 21.807122 19.886755 2.053002 0.000774 0.000529 0.000756 df H 24.029290 22.361217 1.399485 -0.000482 -0.000522 0.000722 df H 21.503478 22.898365 3.602003 0.000469 -0.000584 -0.000213 df H 31.370510 27.989668 6.183155 -0.000353 -0.000027 0.000095 df H 32.424009 26.182325 8.854148 -0.000126 0.000664 -0.000267 df H 32.083201 29.544341 9.114494 -0.000886 -0.000612 -0.000090 df H 28.658718 30.547471 18.265650 0.000688 -0.000386 0.000291 df H 31.887600 29.521663 18.117869 -0.000667 -0.000773 -0.000015 df H 30.095126 29.078181 20.966499 -0.000136 -0.000403 -0.000171 df H 20.074191 21.167580 24.424010 0.000034 0.000376 -0.000501 df H 22.808146 22.941806 25.359926 -0.000477 -0.000171 -0.000755 df H 23.111170 20.436743 23.088742 -0.000570 0.000644 0.000428 df H 31.114922 21.599227 20.918539 -0.000593 -0.000219 0.000066 df H 31.874028 19.685062 18.234485 -0.000052 0.000058 0.000613 df H 32.651773 18.599867 21.362691 -0.000532 0.000525 -0.000410 df H 28.056493 6.313660 17.516856 0.000240 0.001017 -0.000235 df H 26.500486 8.474199 19.636144 0.000470 -0.000155 -0.000352 df H 29.883146 8.168050 19.685682 0.000074 -0.000052 0.000134 df H 28.118996 9.596513 8.544860 0.000015 -0.000160 -0.000580 df H 29.598704 9.928833 5.500722 -0.000236 -0.000157 0.000038 df H 26.436169 8.707169 5.749840 -0.000226 0.000813 0.000027 df H 34.156154 22.215032 9.276285 -0.000295 -0.000372 0.000398 df H 31.659549 21.526611 7.072702 0.000483 -0.000285 0.000210 df H 34.427427 19.560700 7.191089 -0.000475 0.000426 0.000505 df H 21.261769 14.842314 3.492190 -0.000899 -0.000061 -0.000466 df H 18.537440 16.281495 2.056386 -0.000257 -0.000334 0.000436 df H 19.444877 13.134196 1.184733 -0.000171 0.000568 0.000906 df H 18.506744 3.695697 8.271932 0.000765 -0.000214 -0.000361 df H 21.543616 2.249943 8.697627 0.000007 0.000877 0.000053 df H 20.758675 3.705597 5.733912 0.000171 0.000465 0.000461 df H 23.947166 4.510340 18.008764 -0.000628 -0.000321 0.000317 df H 21.483966 2.216329 17.584157 -0.000263 0.000746 -0.000139 df H 21.801359 3.838302 20.549575 -0.000427 0.000320 -0.000463 df H 20.132684 16.350411 24.450590 0.000351 -0.000882 -0.000803 df H 20.150361 13.041149 25.177762 0.000080 0.000154 -0.000246 df H 17.933007 14.263336 22.915003 0.000720 0.000288 0.000414 df binding energy -20.8717201Ha -567.94864eV -13097.464kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6716449Ha Electrostatic = -1.4987512Ha Exchange-correlation = 7.3972390Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044853Ha ===================== Total DFT-D energy = -18979.0541301Ha Total Energy Binding E Time Iter Ef -18979.054130Ha -20.8717201Ha 4.4m 15 Df binding energy extrapolated to T=0K -20.8717201 Ha -567.94864 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 8.343259 9.744006 9.330717 2 S 6.758234 9.636661 11.158493 3 Au 8.998187 11.264902 4.631991 4 S 7.966741 12.376228 2.742455 5 Au 9.527530 12.940321 7.017711 6 Au 11.846457 14.480812 7.679031 7 Au 6.839300 13.677697 6.379007 8 Au 7.689187 8.118859 6.942761 9 Au 5.170147 9.355183 7.494000 10 Au 8.414500 5.415597 6.330403 11 Au 12.303663 11.878251 7.061202 12 Au 13.608044 10.591514 9.110654 13 Au 11.376145 13.467777 5.022339 14 Au 14.780219 10.928840 6.501715 15 Au 7.212406 11.056637 6.957432 16 S 3.600391 7.721743 8.276441 17 S 16.782198 9.891924 5.692520 18 Au 12.784826 8.942616 7.040179 19 Au 10.553549 11.484019 9.388106 20 S 11.200457 12.848097 11.282565 21 Au 11.646262 10.299885 4.670318 22 S 13.169959 10.706782 2.832105 23 Au 12.942513 6.148334 7.621538 24 S 10.737821 14.976710 3.239855 25 S 11.219585 16.633602 8.516802 26 Au 10.469394 7.059570 6.985350 27 S 15.107673 5.589339 8.481710 28 Au 12.340776 7.139128 4.979976 29 S 14.020655 6.995903 3.237761 30 S 14.908610 9.611685 10.901039 31 Au 8.663603 6.519348 8.982845 32 S 7.137703 5.851482 10.738975 33 S 6.534007 4.215994 5.456911 34 S 6.773473 15.931396 5.567808 35 Au 10.963481 8.704835 9.371867 36 S 11.783436 7.400650 11.240048 37 Au 9.484271 8.496157 4.614025 38 S 9.108492 7.021934 2.733151 39 Au 7.616689 12.828576 9.020588 40 Au 6.388757 9.455252 4.883702 41 S 5.480374 8.124182 3.078283 42 S 7.767629 14.434881 10.827207 43 Au 5.386389 6.770885 9.468486 44 Au 5.985726 6.191439 4.311544 45 Au 9.464133 15.528094 9.626585 46 Au 8.776409 15.458736 4.437051 47 Au 15.014982 7.621803 9.659774 48 Au 15.391272 8.421354 4.503666 49 Au 10.331972 5.322291 3.781698 50 S 11.617009 3.577254 4.698509 51 Au 10.992290 3.739520 6.957755 52 Au 11.138817 5.422109 10.159785 53 S 10.446048 3.386438 9.216045 54 Au 13.986953 12.614676 3.922222 55 S 14.817452 14.594678 4.877930 56 Au 14.918586 13.995772 7.146334 57 Au 13.270446 13.292841 10.283326 58 S 15.417633 13.726745 9.429893 59 Au 5.863735 12.140869 3.746280 60 S 3.689889 11.862442 4.598425 61 Au 4.072335 12.265002 6.883730 62 Au 5.384349 11.206020 10.086424 63 S 3.974141 12.840146 9.159870 64 Au 9.998342 9.998895 7.000894 65 C 3.664818 8.361253 3.247842 66 C 7.123591 3.082809 4.136753 67 C 2.551931 8.483685 9.579549 68 C 7.001650 4.031478 10.506033 69 C 2.265252 12.401536 9.670107 70 C 2.709560 13.306396 4.028505 71 C 7.982224 11.090925 1.426589 72 C 7.580877 10.587673 12.499822 73 C 6.261567 15.466915 10.597312 74 C 12.368522 17.106434 9.871514 75 C 11.845890 16.422250 3.502974 76 C 5.515393 16.050334 4.235668 77 C 12.080374 11.377273 1.508172 78 C 16.576473 14.722515 4.365377 79 C 15.880457 15.409829 9.999341 80 C 11.582136 11.613628 12.591379 81 C 16.556486 10.402300 10.698810 82 C 14.917670 4.307502 9.782943 83 C 14.717449 5.310396 3.464180 84 C 17.522052 10.960000 4.393980 85 C 10.249143 7.677488 1.445526 86 C 10.853465 2.010109 4.121850 87 C 11.644830 2.118704 9.786512 88 C 10.500028 7.645902 12.535047 89 H 3.161057 7.589257 2.653331 90 H 3.438641 9.356646 2.848083 91 H 3.348980 8.307247 4.294672 92 H 6.261752 2.785191 3.528176 93 H 7.544009 2.201493 4.636134 94 H 7.882503 3.562540 3.508168 95 H 3.143428 9.121545 10.245664 96 H 2.076008 7.678227 10.150553 97 H 1.783331 9.076510 9.068215 98 H 7.928803 3.588328 10.889430 99 H 6.880829 3.770134 9.449660 100 H 6.143179 3.677791 11.088280 101 H 2.219035 12.464436 10.764285 102 H 1.985679 11.398702 9.337914 103 H 1.597272 13.147081 9.223473 104 H 1.700555 13.189731 4.441083 105 H 2.671795 13.268335 2.932955 106 H 3.144954 14.252282 4.358877 107 H 7.625474 10.126747 1.801371 108 H 9.019183 11.006184 1.081767 109 H 7.346015 11.437843 0.604932 110 H 8.009901 11.524004 12.129309 111 H 8.368216 9.939990 12.900460 112 H 6.837591 10.793203 13.279577 113 H 6.374905 16.373733 11.202081 114 H 5.410991 14.874212 10.955119 115 H 6.109315 15.726900 9.544420 116 H 11.888489 17.890118 10.468913 117 H 13.274115 17.505314 9.397839 118 H 12.616622 16.246313 10.503714 119 H 11.898097 16.699374 4.560639 120 H 11.463995 17.258773 2.906475 121 H 12.841867 16.128146 3.150787 122 H 4.537557 16.127399 4.727610 123 H 5.543817 15.174206 3.578065 124 H 5.711059 16.962298 3.658839 125 H 11.539832 10.523618 1.086402 126 H 12.715753 11.833046 0.740576 127 H 11.379151 12.117293 1.906098 128 H 16.600559 14.811494 3.271985 129 H 17.158047 13.855090 4.685413 130 H 16.977699 15.634192 4.823183 131 H 15.165540 16.165026 9.665766 132 H 16.874191 15.622191 9.587563 133 H 15.925655 15.387511 11.094994 134 H 10.622804 11.201401 12.924630 135 H 12.069551 12.140281 13.419895 136 H 12.229904 10.814658 12.218036 137 H 16.465308 11.429819 11.069614 138 H 16.867009 10.416886 9.649274 139 H 17.278574 9.842626 11.304649 140 H 14.846857 3.341045 9.269521 141 H 14.023453 4.484353 10.391000 142 H 15.813480 4.322346 10.417214 143 H 14.879932 5.078256 4.521745 144 H 15.662960 5.254112 2.910857 145 H 13.989418 4.607636 3.042684 146 H 18.074658 11.755689 4.908798 147 H 16.753512 11.391392 3.742712 148 H 18.218210 10.351077 3.805360 149 H 11.251243 7.854214 1.847987 150 H 9.809591 8.615796 1.088193 151 H 10.289786 6.950317 0.626934 152 H 9.793347 1.955678 4.377318 153 H 11.400391 1.190619 4.602586 154 H 10.985018 1.960917 3.034255 155 H 12.672295 2.386769 9.529827 156 H 11.368825 1.172831 9.305135 157 H 11.536782 2.031142 10.874367 158 H 10.653758 8.652265 12.938695 159 H 10.663112 6.901079 13.323498 160 H 9.489738 7.547832 12.126098 ---------------------------------------------------------------------- Energy is -20.871720073 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0541301 -0.0011107 0.001953 0.004964 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650074Ha -20.4676636Ha 1.55E-02 4.4m 1 Ef -18978.642162Ha -20.4597522Ha 1.21E-02 4.5m 2 Ef -18978.650567Ha -20.4681567Ha 2.41E-03 4.5m 3 Ef -18978.649960Ha -20.4675495Ha 1.15E-03 4.5m 4 Ef -18978.649880Ha -20.4674699Ha 8.23E-04 4.5m 5 Ef -18978.649845Ha -20.4674347Ha 5.70E-04 4.5m 6 Ef -18978.649843Ha -20.4674326Ha 9.01E-05 4.6m 7 Ef -18978.649862Ha -20.4674517Ha 3.89E-05 4.6m 8 Ef -18978.649866Ha -20.4674559Ha 1.76E-05 4.6m 9 Ef -18978.649867Ha -20.4674572Ha 1.07E-05 4.6m 10 Ef -18978.649869Ha -20.4674587Ha 4.59E-06 4.6m 11 Ef -18978.649870Ha -20.4674596Ha 1.94E-06 4.7m 12 Ef -18978.649870Ha -20.4674600Ha 9.06E-07 4.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16138Ha -4.391eV Energy of Lowest Unoccupied Molecular Orbital: -0.11517Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.763861 18.410400 17.631289 -0.000014 0.001075 0.000266 df S 12.772404 18.207075 21.088865 0.000310 0.000004 -0.000586 df Au 17.005012 21.292457 8.755537 -0.000815 -0.001180 -0.000496 df S 15.057360 23.389237 5.179967 -0.000208 -0.000059 0.000718 df Au 18.005400 24.450861 13.261224 -0.000253 0.000700 0.000137 df Au 22.385843 27.365166 14.510769 -0.000589 -0.000261 0.000775 df Au 12.924642 25.847207 12.055431 0.000726 -0.000509 -0.000833 df Au 14.532749 15.344412 13.120096 -0.000480 -0.000755 0.000193 df Au 9.769894 17.678433 14.160466 0.000648 -0.000447 0.000809 df Au 15.900393 10.234625 11.963743 0.000123 0.000741 -0.000827 df Au 23.249335 22.445949 13.343730 0.000082 0.000017 -0.000069 df Au 25.714717 20.013644 17.218570 0.001469 0.000649 0.000197 df Au 21.497858 25.449919 9.488590 0.000693 0.001098 -0.000072 df Au 27.930511 20.652682 12.287219 -0.000772 -0.000612 -0.000873 df Au 13.629917 20.893233 13.147728 0.000024 -0.000033 -0.000075 df S 6.800813 14.592366 15.638085 0.000514 0.000161 -0.000124 df S 31.716314 18.694919 10.759681 -0.000408 -0.000043 0.000130 df Au 24.156975 16.900640 13.303557 0.000762 -0.000348 0.000246 df Au 19.941257 21.704811 17.739139 0.001061 -0.000605 0.000269 df S 21.163105 24.280199 21.323422 0.000202 0.000069 -0.000716 df Au 22.011212 19.461108 8.826434 -0.000077 0.001300 -0.000257 df S 24.886865 20.230074 5.350118 0.000193 -0.000123 0.001008 df Au 24.458305 11.618780 14.402174 0.000182 0.000755 0.000783 df S 20.294826 28.299702 6.119829 -0.000204 -0.000919 0.000127 df S 21.204538 31.435234 16.092059 0.000036 -0.000448 -0.000303 df Au 19.784506 13.341255 13.200677 -0.000071 0.000101 -0.000167 df S 28.549365 10.559005 16.025569 -0.000233 -0.000099 -0.000147 df Au 23.320729 13.491177 9.409351 0.000202 -0.001144 -0.000329 df S 26.491417 13.218609 6.115298 -0.000637 0.000022 0.000022 df S 28.171988 18.166773 20.602998 -0.000826 0.000053 -0.000324 df Au 16.370258 12.320875 16.976482 0.000129 -0.001376 0.000149 df S 13.491533 11.057441 20.296735 0.000760 0.000674 -0.000219 df S 12.347624 7.963529 10.314389 0.000304 0.000367 0.000223 df S 12.797042 30.107459 10.523577 0.000178 -0.000338 0.000167 df Au 20.722188 16.449238 17.708825 -0.001042 -0.000466 0.000375 df S 22.269886 13.987737 21.242901 0.000040 0.000252 -0.000560 df Au 17.919414 16.053514 8.720486 0.001055 -0.000198 -0.000292 df S 17.210028 13.270339 5.162570 -0.000065 0.000037 0.000908 df Au 14.394516 24.243415 17.047694 -0.001119 0.000672 0.000430 df Au 12.073231 17.868018 9.226681 -0.001111 0.000254 -0.000238 df S 10.357084 15.357185 5.814946 0.000485 0.000549 -0.000002 df S 14.676698 27.275124 20.463549 0.000372 -0.000827 -0.000342 df Au 10.177966 12.793705 17.892886 -0.000205 0.000414 -0.000277 df Au 11.309448 11.699141 8.147128 0.000457 -0.000277 0.000411 df Au 17.883560 29.345523 18.191930 0.000196 -0.000356 -0.000115 df Au 16.585262 29.214050 8.384391 -0.000246 -0.000074 0.000312 df Au 28.375805 14.403251 18.254857 -0.000267 0.000133 -0.000068 df Au 29.086692 15.912792 8.510629 0.000182 0.000687 0.000364 df Au 19.523238 10.057496 7.147342 0.000188 0.000346 -0.000429 df S 21.957716 6.757932 8.876703 -0.000304 0.000076 0.000330 df Au 20.772483 7.067751 13.147763 -0.000044 -0.000197 0.000046 df Au 21.051674 10.245740 19.198750 -0.000856 -0.000365 -0.000116 df S 19.737510 6.396234 17.417373 -0.000016 0.000230 0.000065 df Au 26.433550 23.836893 7.412420 -0.000638 0.000248 -0.000254 df S 28.000716 27.584427 9.216519 -0.000117 -0.000175 0.000495 df Au 28.191388 26.447841 13.504472 0.000063 0.000116 -0.000269 df Au 25.076151 25.122051 19.431946 0.000008 -0.000701 0.000457 df S 29.139408 25.938759 17.821686 0.000081 0.000051 -0.000224 df Au 11.081692 22.945112 7.080834 0.000167 -0.000570 -0.000598 df S 6.969117 22.414041 8.687940 -0.000113 -0.000015 0.000299 df Au 7.696940 23.177345 13.008397 -0.000296 0.000074 0.000133 df Au 10.173261 21.173834 19.059358 0.000246 0.000936 0.000355 df S 7.508689 24.269323 17.311055 0.000179 -0.000294 -0.000393 df Au 18.894209 18.894819 13.229819 0.000047 0.000167 0.000048 df C 6.925802 15.801026 6.137240 -0.001003 -0.000377 0.000368 df C 13.461919 5.825046 7.817507 -0.000055 -0.000115 -0.000962 df C 4.821912 16.032229 18.102398 -0.000220 0.000015 0.001055 df C 13.231677 7.618723 19.854002 -0.000805 -0.001263 -0.000443 df C 4.280039 23.435725 18.274010 -0.000599 -0.000494 0.000017 df C 5.119743 25.145681 7.612459 -0.000103 0.000836 0.000063 df C 15.084343 20.958722 2.695434 -0.000342 -0.000978 -0.000768 df C 14.325929 20.007779 23.621656 0.000685 0.000713 0.000625 df C 11.832571 29.227534 20.026334 -0.000601 0.001340 -0.000342 df C 23.373730 32.326744 18.654179 0.000081 0.000125 0.001083 df C 22.385793 31.033057 6.619367 0.000229 0.001483 0.000408 df C 10.421619 30.330770 8.004411 0.000042 0.000129 -0.000937 df C 22.828351 21.500066 2.849835 -0.000929 0.000564 -0.001292 df C 31.325348 27.822167 8.249062 0.000845 -0.000396 0.000115 df C 30.010447 29.120836 18.896439 -0.000277 0.000822 -0.000117 df C 21.887095 21.946439 23.794676 0.000533 -0.000821 0.000712 df C 31.286986 19.657788 20.218138 0.001279 -0.000106 -0.000396 df C 28.190229 8.139201 18.486838 -0.000180 -0.000079 0.000525 df C 27.811406 10.034999 6.545889 0.000760 -0.000564 0.000550 df C 33.112281 20.711905 8.303634 0.000147 0.000056 -0.001000 df C 19.367986 14.508354 2.731450 0.001168 0.000292 -0.000924 df C 20.510565 3.797819 7.788804 -0.000929 -0.000477 -0.000004 df C 22.005874 4.002928 18.494200 0.000708 -0.000148 0.000066 df C 19.842210 14.448762 23.688118 -0.001048 0.000278 0.000670 df H 5.973826 14.341128 5.013965 -0.000281 0.000170 0.000002 df H 6.497187 17.681670 5.382020 0.000890 -0.000352 0.000064 df H 6.328782 15.698278 8.116417 -0.000198 0.000070 -0.000187 df H 11.832206 5.262968 6.666815 0.000308 0.000168 0.000323 df H 14.256450 4.159787 8.760600 -0.000268 0.000605 0.000384 df H 14.896439 6.732587 6.629647 -0.000199 -0.000199 0.000011 df H 5.940680 17.237900 19.361370 -0.000254 -0.000204 -0.000047 df H 3.922650 14.509100 19.182135 0.000283 0.000216 -0.000291 df H 3.369717 17.152955 17.136885 0.000425 -0.000430 -0.000360 df H 14.983103 6.780365 20.577469 -0.000018 0.000742 0.000099 df H 13.003037 7.124783 17.856685 0.000095 -0.000278 0.000157 df H 11.607909 6.949915 20.954613 0.000416 0.000021 -0.000279 df H 4.192722 23.554369 20.341745 0.000480 0.000058 -0.000163 df H 3.753028 21.539341 17.646159 -0.000356 0.000155 0.000046 df H 3.017183 24.844675 17.429805 0.001002 -0.000013 0.000049 df H 3.212660 24.925667 8.392290 0.000657 -0.000661 0.000046 df H 5.048566 25.073874 5.542261 0.000285 -0.000406 0.000196 df H 5.944288 26.933528 8.237332 -0.000398 -0.000017 -0.000141 df H 14.409944 19.135854 3.404989 0.000154 0.000453 -0.000308 df H 17.043775 20.798426 2.043710 -0.000132 0.000366 0.000529 df H 13.881272 21.614675 1.142107 0.000439 0.000114 0.000654 df H 15.136325 21.778373 22.920573 -0.000058 -0.000417 0.000231 df H 15.814259 18.783591 24.379373 -0.000676 -0.000059 -0.000753 df H 12.920947 20.396358 25.094940 0.000076 -0.000150 -0.000229 df H 12.047082 30.942780 21.169354 -0.000157 -0.000402 -0.000178 df H 10.224900 28.108590 20.702014 0.000650 -0.000311 -0.000035 df H 11.544901 29.719053 18.035706 -0.000209 0.000179 0.000150 df H 22.465499 33.807975 19.783858 0.000150 -0.000248 -0.000298 df H 25.085088 33.080381 17.759914 -0.000614 -0.000295 -0.000459 df H 23.842366 30.700271 19.848954 -0.000076 0.000353 -0.000022 df H 22.484099 31.557091 8.619241 0.000202 0.000076 -0.000251 df H 21.663181 32.615012 5.491715 0.000274 -0.000267 0.000225 df H 24.267890 30.478284 5.954576 -0.000529 -0.000557 -0.000105 df H 8.573851 30.475893 8.933354 0.000708 0.000067 0.000430 df H 10.476163 28.674188 6.761652 -0.000019 0.000364 0.000096 df H 10.792411 32.054777 6.913882 0.000072 -0.000318 0.000289 df H 21.806423 19.886200 2.052394 0.000659 0.000234 0.000694 df H 24.030066 22.361932 1.398925 -0.000241 -0.000356 0.000472 df H 21.503058 22.899219 3.602444 0.000293 -0.000382 -0.000116 df H 31.370908 27.989739 6.183001 -0.000390 -0.000045 0.000158 df H 32.423924 26.181339 8.854337 0.000123 0.000313 -0.000174 df H 32.084252 29.545148 9.114385 -0.000887 -0.000460 -0.000002 df H 28.657569 30.547774 18.265352 0.000384 -0.000058 0.000170 df H 31.888504 29.522524 18.118083 -0.000561 -0.000823 -0.000077 df H 30.095369 29.078534 20.966755 -0.000157 -0.000452 -0.000231 df H 20.074301 21.167357 24.424589 0.000008 0.000411 -0.000530 df H 22.808555 22.942179 25.360854 -0.000381 0.000000 -0.000561 df H 23.111755 20.435913 23.087898 -0.000321 0.000309 0.000282 df H 31.115522 21.599211 20.918267 -0.000644 -0.000406 -0.000009 df H 31.873914 19.685307 18.233648 0.000091 0.000108 0.000247 df H 32.652342 18.599184 21.363353 -0.000252 0.000315 -0.000179 df H 28.056116 6.312276 17.517177 0.000237 0.000964 -0.000340 df H 26.500201 8.474573 19.636617 0.000293 -0.000102 -0.000183 df H 29.882952 8.168308 19.685424 0.000037 -0.000029 0.000145 df H 28.118935 9.596813 8.545597 0.000105 -0.000271 -0.000213 df H 29.599045 9.929127 5.500708 -0.000077 -0.000187 -0.000026 df H 26.436565 8.706299 5.749716 -0.000201 0.000938 0.000051 df H 34.156429 22.215525 9.275808 -0.000394 -0.000481 0.000387 df H 31.658860 21.527198 7.072853 0.000294 -0.000152 0.000047 df H 34.427951 19.560112 7.190629 -0.000254 0.000207 0.000321 df H 21.262725 14.842493 3.493051 -0.000451 0.000047 -0.000298 df H 18.537777 16.281616 2.055990 -0.000280 -0.000346 0.000460 df H 19.444761 13.133568 1.183649 -0.000204 0.000318 0.000635 df H 18.505924 3.696142 8.272424 0.000275 -0.000272 -0.000268 df H 21.543751 2.248884 8.697373 0.000063 0.000887 0.000096 df H 20.758600 3.705062 5.733443 0.000197 0.000523 0.000453 df H 23.948060 4.511033 18.008164 -0.000246 -0.000214 0.000232 df H 21.484078 2.215375 17.584579 -0.000346 0.000738 -0.000180 df H 21.801876 3.837894 20.550161 -0.000478 0.000348 -0.000409 df H 20.132422 16.351200 24.451626 0.000458 -0.000606 -0.000722 df H 20.150364 13.040902 25.177924 0.000085 0.000116 -0.000223 df H 17.932208 14.262452 22.914379 0.000324 0.000219 0.000291 df binding energy -20.8718879Ha -567.95321eV -13097.569kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6342891Ha Electrostatic = -1.5302893Ha Exchange-correlation = 7.3911961Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044279Ha ===================== Total DFT-D energy = -18979.0542980Ha Total Energy Binding E Time Iter Ef -18979.054298Ha -20.8718879Ha 4.8m 14 Df binding energy extrapolated to T=0K -20.8718879 Ha -567.95321 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 8.341876 9.742364 9.330076 2 S 6.758865 9.634769 11.159747 3 Au 8.998665 11.267483 4.633231 4 S 7.968012 12.377051 2.741121 5 Au 9.528047 12.938839 7.017538 6 Au 11.846078 14.481022 7.678768 7 Au 6.839426 13.677753 6.379460 8 Au 7.690399 8.119913 6.942856 9 Au 5.170005 9.355024 7.493396 10 Au 8.414126 5.415930 6.330940 11 Au 12.303018 11.877885 7.061198 12 Au 13.607642 10.590764 9.111675 13 Au 11.376177 13.467517 5.021145 14 Au 14.780190 10.928929 6.502116 15 Au 7.212642 11.056223 6.957478 16 S 3.598835 7.721948 8.275318 17 S 16.783551 9.892925 5.693778 18 Au 12.783321 8.943434 7.039939 19 Au 10.552459 11.485691 9.387148 20 S 11.199033 12.848528 11.283869 21 Au 11.647832 10.298375 4.670748 22 S 13.169562 10.705294 2.831160 23 Au 12.942777 6.148394 7.621302 24 S 10.739559 14.975558 3.238474 25 S 11.220958 16.634809 8.515551 26 Au 10.469510 7.059888 6.985497 27 S 15.107673 5.587585 8.480366 28 Au 12.340798 7.139224 4.979214 29 S 14.018654 6.994987 3.236076 30 S 14.907974 9.613442 10.902637 31 Au 8.662768 6.519926 8.983568 32 S 7.139412 5.851346 10.740569 33 S 6.534081 4.214118 5.458140 34 S 6.771903 15.932181 5.568837 35 Au 10.965710 8.704562 9.371107 36 S 11.784716 7.401992 11.241259 37 Au 9.482545 8.495154 4.614682 38 S 9.107155 7.022361 2.731914 39 Au 7.617250 12.829063 9.021251 40 Au 6.388879 9.455348 4.882549 41 S 5.480733 8.126672 3.077137 42 S 7.766574 14.433374 10.828844 43 Au 5.385948 6.770137 9.468507 44 Au 5.984702 6.190919 4.311274 45 Au 9.463572 15.528982 9.626755 46 Au 8.776543 15.459410 4.436829 47 Au 15.015829 7.621872 9.660054 48 Au 15.392015 8.420687 4.503631 49 Au 10.331253 5.322197 3.782210 50 S 11.619523 3.576143 4.697349 51 Au 10.992325 3.740093 6.957496 52 Au 11.140066 5.421812 10.159541 53 S 10.444640 3.384741 9.216877 54 Au 13.988032 12.613940 3.922484 55 S 14.817341 14.597050 4.877172 56 Au 14.918240 13.995595 7.146259 57 Au 13.269728 13.294017 10.282943 58 S 15.419910 13.726200 9.430830 59 Au 5.864179 12.142030 3.747016 60 S 3.687898 11.861000 4.597460 61 Au 4.073045 12.264923 6.883747 62 Au 5.383458 11.204710 10.085778 63 S 3.973427 12.842773 9.160616 64 Au 9.998385 9.998708 7.000919 65 C 3.664976 8.361543 3.247688 66 C 7.123741 3.082482 4.136846 67 C 2.551646 8.483890 9.579377 68 C 7.001902 4.031655 10.506286 69 C 2.264899 12.401652 9.670190 70 C 2.709251 13.306522 4.028340 71 C 7.982291 11.090878 1.426362 72 C 7.580955 10.587661 12.500042 73 C 6.261527 15.466545 10.597480 74 C 12.368845 17.106576 9.871366 75 C 11.846051 16.421987 3.502818 76 C 5.514883 16.050352 4.235752 77 C 12.080243 11.377345 1.508068 78 C 16.576660 14.722857 4.365215 79 C 15.880845 15.410083 9.999565 80 C 11.582152 11.613555 12.591600 81 C 16.556360 10.402453 10.698978 82 C 14.917627 4.307080 9.782814 83 C 14.717162 5.310293 3.463935 84 C 17.522265 10.960268 4.394094 85 C 10.249097 7.677490 1.445421 86 C 10.853724 2.009719 4.121658 87 C 11.645007 2.118258 9.786709 88 C 10.500046 7.645955 12.535212 89 H 3.161213 7.588998 2.653276 90 H 3.438163 9.356737 2.848042 91 H 3.349047 8.307171 4.295023 92 H 6.261334 2.785043 3.527927 93 H 7.544188 2.201265 4.635910 94 H 7.882856 3.562731 3.508258 95 H 3.143672 9.121904 10.245596 96 H 2.075777 7.677885 10.150749 97 H 1.783177 9.076953 9.068449 98 H 7.928717 3.588015 10.889127 99 H 6.880911 3.770273 9.449351 100 H 6.142641 3.677737 11.088704 101 H 2.218693 12.464435 10.764388 102 H 1.986017 11.398128 9.337945 103 H 1.596624 13.147236 9.223455 104 H 1.700066 13.190095 4.441009 105 H 2.671586 13.268523 2.932838 106 H 3.145582 14.252609 4.359008 107 H 7.625414 10.126258 1.801842 108 H 9.019177 11.006053 1.081485 109 H 7.345653 11.437993 0.604377 110 H 8.009798 11.524619 12.129045 111 H 8.368545 9.939848 12.901008 112 H 6.837471 10.793288 13.279670 113 H 6.375041 16.374214 11.202340 114 H 5.410784 14.874425 10.955034 115 H 6.109299 15.726646 9.544084 116 H 11.888230 17.890410 10.469167 117 H 13.274457 17.505384 9.398142 118 H 12.616837 16.245884 10.503614 119 H 11.898073 16.699294 4.561106 120 H 11.463662 17.259121 2.906090 121 H 12.842014 16.128414 3.151026 122 H 4.537087 16.127148 4.727327 123 H 5.543747 15.173727 3.578112 124 H 5.711098 16.962658 3.658669 125 H 11.539462 10.523324 1.086080 126 H 12.716163 11.833425 0.740279 127 H 11.378928 12.117745 1.906331 128 H 16.600770 14.811532 3.271903 129 H 17.158002 13.854568 4.685514 130 H 16.978255 15.634619 4.823125 131 H 15.164932 16.165186 9.665608 132 H 16.874670 15.622647 9.587677 133 H 15.925784 15.387697 11.095129 134 H 10.622863 11.201283 12.924936 135 H 12.069768 12.140478 13.420386 136 H 12.230214 10.814219 12.217589 137 H 16.465625 11.429810 11.069470 138 H 16.866949 10.417016 9.648831 139 H 17.278875 9.842264 11.305000 140 H 14.846657 3.340313 9.269691 141 H 14.023302 4.484551 10.391250 142 H 15.813377 4.322482 10.417078 143 H 14.879900 5.078415 4.522135 144 H 15.663140 5.254268 2.910849 145 H 13.989628 4.607175 3.042619 146 H 18.074804 11.755950 4.908546 147 H 16.753147 11.391703 3.742793 148 H 18.218487 10.350765 3.805117 149 H 11.251750 7.854309 1.848443 150 H 9.809769 8.615860 1.087983 151 H 10.289724 6.949985 0.626360 152 H 9.792913 1.955914 4.377578 153 H 11.400462 1.190058 4.602452 154 H 10.984978 1.960634 3.034007 155 H 12.672768 2.387136 9.529510 156 H 11.368885 1.172326 9.305359 157 H 11.537056 2.030926 10.874677 158 H 10.653619 8.652682 12.939243 159 H 10.663113 6.900948 13.323584 160 H 9.489316 7.547365 12.125767 ---------------------------------------------------------------------- Energy is -20.871887911 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0542980 -0.0001678 0.001483 0.007541 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650366Ha -20.4679562Ha 1.55E-02 4.8m 1 Ef -18978.642406Ha -20.4599957Ha 1.21E-02 4.9m 2 Ef -18978.650835Ha -20.4684245Ha 2.41E-03 4.9m 3 Ef -18978.650235Ha -20.4678245Ha 1.16E-03 4.9m 4 Ef -18978.650154Ha -20.4677439Ha 8.30E-04 4.9m 5 Ef -18978.650118Ha -20.4677075Ha 5.72E-04 5.0m 6 Ef -18978.650114Ha -20.4677040Ha 8.98E-05 5.0m 7 Ef -18978.650133Ha -20.4677229Ha 3.91E-05 5.0m 8 Ef -18978.650137Ha -20.4677271Ha 1.77E-05 5.0m 9 Ef -18978.650138Ha -20.4677284Ha 1.08E-05 5.0m 10 Ef -18978.650140Ha -20.4677299Ha 4.77E-06 5.1m 11 Ef -18978.650141Ha -20.4677308Ha 1.97E-06 5.1m 12 Ef -18978.650141Ha -20.4677313Ha 9.00E-07 5.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16148Ha -4.394eV Energy of Lowest Unoccupied Molecular Orbital: -0.11530Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.760935 18.405044 17.629502 -0.000319 0.000970 0.000053 df S 12.773163 18.202929 21.092413 0.000599 -0.000138 -0.000084 df Au 17.007422 21.299998 8.758991 -0.000867 -0.000876 -0.000181 df S 15.060407 23.391227 5.176075 0.000109 -0.000200 0.000093 df Au 18.006934 24.446518 13.260625 -0.000183 0.000447 0.000118 df Au 22.384738 27.365081 14.509757 -0.000593 -0.000327 0.000742 df Au 12.925341 25.846858 12.056871 0.000715 -0.000632 -0.000747 df Au 14.536149 15.347940 13.119967 -0.000280 -0.000613 0.000247 df Au 9.769768 17.678140 14.158613 0.000729 -0.000336 0.000736 df Au 15.899594 10.236099 11.965410 0.000243 0.000829 -0.000735 df Au 23.247820 22.445131 13.343842 -0.000040 -0.000030 -0.000092 df Au 25.713077 20.011657 17.221257 0.001498 0.000558 0.000301 df Au 21.498177 25.448676 9.485441 0.000672 0.001147 -0.000213 df Au 27.929879 20.653048 12.288579 -0.000859 -0.000542 -0.000811 df Au 13.630380 20.892407 13.147956 0.000073 -0.000129 -0.000090 df S 6.796738 14.592487 15.635810 -0.000073 0.000343 -0.000186 df S 31.719783 18.697046 10.762220 0.000133 0.000381 0.000253 df Au 24.152478 16.902977 13.302625 0.000514 -0.000226 0.000237 df Au 19.937110 21.709422 17.736671 0.001063 -0.000379 -0.000003 df S 21.159703 24.281126 21.327263 -0.000056 -0.000143 -0.000122 df Au 22.014712 19.455657 8.827750 0.000189 0.001245 -0.000056 df S 24.885845 20.227036 5.346617 -0.000263 -0.000258 0.000333 df Au 24.458508 11.619134 14.401153 0.000141 0.000759 0.000749 df S 20.298784 28.298606 6.116635 0.000414 -0.000769 -0.000071 df S 21.207336 31.438506 16.089791 0.000524 -0.000059 -0.000333 df Au 19.784863 13.341760 13.201280 -0.000013 0.000184 -0.000182 df S 28.549760 10.555475 16.022899 -0.000215 -0.000578 -0.000337 df Au 23.320566 13.491610 9.407592 0.000254 -0.001143 -0.000426 df S 26.488132 13.216684 6.111607 -0.000902 -0.000328 -0.000221 df S 28.171847 18.170361 20.606963 -0.000608 0.000641 -0.000022 df Au 16.368006 12.322647 16.978521 -0.000046 -0.001379 0.000235 df S 13.493954 11.056201 20.300550 0.001066 0.000228 -0.000023 df S 12.347252 7.959022 10.316714 0.000390 -0.000315 0.000341 df S 12.793477 30.109659 10.525579 -0.000373 -0.000070 0.000237 df Au 20.728734 16.449457 17.706586 -0.000786 -0.000649 0.000185 df S 22.272685 13.990170 21.246326 -0.000014 0.000525 -0.000106 df Au 17.913904 16.051698 8.722349 0.000953 -0.000425 -0.000067 df S 17.207153 13.271111 5.158582 -0.000055 0.000347 0.000256 df Au 14.396154 24.244565 17.049204 -0.001077 0.000786 0.000491 df Au 12.073879 17.868533 9.223941 -0.001186 0.000172 -0.000429 df S 10.357160 15.361601 5.812456 0.000277 0.001056 -0.000152 df S 14.673970 27.273172 20.467635 -0.000224 -0.000922 -0.000051 df Au 10.177314 12.791418 17.893373 -0.000130 0.000263 -0.000221 df Au 11.306495 11.698427 8.145890 0.000284 -0.000202 0.000307 df Au 17.882034 29.348039 18.192499 0.000099 -0.000274 -0.000118 df Au 16.585935 29.215636 8.383401 -0.000154 -0.000001 0.000270 df Au 28.378080 14.403181 18.255578 -0.000158 0.000135 -0.000065 df Au 29.088041 15.910263 8.509989 0.000156 0.000469 0.000257 df Au 19.521369 10.056742 7.149131 0.000113 0.000270 -0.000300 df S 21.963639 6.755519 8.873717 0.000113 -0.000313 -0.000021 df Au 20.772641 7.069299 13.147117 -0.000076 -0.000080 0.000038 df Au 21.055775 10.245677 19.198401 -0.000644 -0.000328 -0.000108 df S 19.734493 6.392332 17.419019 -0.000277 -0.000392 0.000273 df Au 26.436922 23.834864 7.413385 -0.000456 0.000238 -0.000159 df S 28.000571 27.589773 9.214127 0.000074 0.000365 0.000195 df Au 28.190547 26.447278 13.504735 -0.000003 0.000055 -0.000207 df Au 25.074543 25.125735 19.430384 0.000057 -0.000512 0.000359 df S 29.144124 25.937439 17.824043 0.000584 0.000061 0.000017 df Au 11.082422 22.948566 7.083389 0.000071 -0.000434 -0.000433 df S 6.965093 22.410925 8.685416 -0.000614 -0.000201 0.000011 df Au 7.698952 23.177061 13.008235 -0.000176 0.000037 0.000083 df Au 10.170929 21.169471 19.057364 0.000139 0.000716 0.000315 df S 7.506979 24.275405 17.313276 -0.000234 0.000314 -0.000160 df Au 18.894216 18.894140 13.229795 0.000080 0.000140 0.000042 df C 6.927485 15.802130 6.136524 -0.000258 -0.000208 0.000056 df C 13.462154 5.824553 7.818790 0.000114 0.000009 -0.000116 df C 4.821640 16.032511 18.100799 -0.000034 0.000082 0.000141 df C 13.232913 7.620800 19.855127 0.000065 -0.000271 -0.000188 df C 4.279981 23.436690 18.274023 -0.000038 -0.000320 0.000124 df C 5.119223 25.144979 7.612201 0.000048 0.000178 -0.000113 df C 15.084646 20.959844 2.695955 0.000172 -0.000174 -0.000124 df C 14.325380 20.006834 23.621196 0.000004 0.000208 0.000220 df C 11.833464 29.225227 20.027175 -0.000204 0.000137 -0.000211 df C 23.374158 32.326894 18.652615 0.000084 -0.000014 0.000134 df C 22.385569 31.030746 6.618545 0.000208 0.000172 0.000102 df C 10.420571 30.330647 8.005641 0.000007 0.000017 -0.000086 df C 22.829340 21.499442 2.851253 -0.000237 0.000190 -0.000213 df C 31.324769 27.823395 8.248791 0.000074 -0.000226 -0.000153 df C 30.011609 29.120444 18.896873 -0.000143 0.000094 0.000135 df C 21.886675 21.947337 23.794170 -0.000074 -0.000193 0.000153 df C 31.285172 19.657999 20.218960 0.000162 0.000094 -0.000120 df C 28.190145 8.138304 18.485800 0.000215 0.000153 0.000235 df C 27.809808 10.035567 6.544783 0.000263 -0.000135 0.000092 df C 33.112517 20.712268 8.305016 0.000005 0.000090 -0.000120 df C 19.366552 14.507765 2.732476 0.000128 0.000265 -0.000169 df C 20.512170 3.797598 7.788472 -0.000208 -0.000040 -0.000017 df C 22.005471 4.002169 18.494475 0.000102 0.000037 0.000055 df C 19.843536 14.448700 23.687475 -0.000200 -0.000135 0.000223 df H 5.974738 14.340420 5.013921 -0.000508 -0.000129 -0.000175 df H 6.494670 17.682469 5.381814 0.000835 -0.000233 0.000026 df H 6.329368 15.698025 8.117202 -0.000427 0.000015 0.000360 df H 11.831097 5.262466 6.665964 -0.000294 -0.000016 -0.000100 df H 14.257329 4.158197 8.759524 -0.000256 0.000609 0.000388 df H 14.897381 6.733237 6.629978 0.000163 -0.000001 -0.000302 df H 5.941510 17.238867 19.361120 -0.000001 0.000157 0.000320 df H 3.921829 14.508277 19.182834 -0.000017 -0.000339 0.000109 df H 3.368609 17.154679 17.137934 0.000407 -0.000361 -0.000340 df H 14.983098 6.778409 20.576714 -0.000059 0.000680 0.000023 df H 13.003111 7.125653 17.856073 0.000032 -0.000513 -0.000484 df H 11.606464 6.949932 20.955747 -0.000333 -0.000292 0.000176 df H 4.191187 23.554281 20.342244 0.000461 0.000036 -0.000015 df H 3.754438 21.538073 17.646221 -0.000520 -0.000378 -0.000061 df H 3.014222 24.844896 17.429774 0.000752 0.000305 -0.000120 df H 3.210629 24.927566 8.391998 0.000305 -0.000687 0.000168 df H 5.047631 25.074946 5.541640 0.000280 -0.000392 0.000099 df H 5.946168 26.933917 8.237742 -0.000116 0.000639 0.000040 df H 14.409699 19.134432 3.406395 -0.000107 -0.000365 -0.000034 df H 17.044002 20.797546 2.042214 0.000077 0.000342 0.000453 df H 13.879986 21.614709 1.140107 -0.000033 0.000369 0.000012 df H 15.136030 21.780047 22.919728 0.000254 0.000329 0.000027 df H 15.815895 18.783542 24.381718 -0.000206 -0.000467 -0.000486 df H 12.920571 20.396768 25.095496 -0.000094 -0.000074 -0.000030 df H 12.047593 30.944077 21.169972 -0.000072 0.000370 0.000281 df H 10.223258 28.109464 20.701951 0.000640 -0.000265 -0.000083 df H 11.545269 29.718094 18.035014 -0.000361 0.000373 -0.000422 df H 22.464864 33.808749 19.784688 -0.000189 0.000272 0.000115 df H 25.086947 33.081064 17.761274 -0.000578 -0.000302 -0.000436 df H 23.842900 30.698959 19.848594 0.000091 -0.000095 0.000341 df H 22.483691 31.556665 8.620320 0.000281 0.000320 0.000460 df H 21.662172 32.615822 5.490751 -0.000039 0.000458 -0.000233 df H 24.269229 30.479738 5.955214 -0.000547 -0.000533 -0.000067 df H 8.571538 30.475250 8.932094 0.000706 0.000029 0.000407 df H 10.476033 28.672762 6.761790 -0.000033 -0.000087 -0.000257 df H 10.792298 32.055815 6.913222 0.000236 0.000250 -0.000070 df H 21.804691 19.885446 2.050676 0.000246 -0.000434 0.000379 df H 24.031148 22.363184 1.397776 0.000247 0.000029 -0.000150 df H 21.502264 22.900658 3.603071 -0.000184 0.000121 0.000086 df H 31.372009 27.989916 6.182483 -0.000388 -0.000067 0.000101 df H 32.423382 26.180020 8.854727 0.000559 -0.000310 0.000007 df H 32.086863 29.546685 9.114169 -0.000707 -0.000059 0.000194 df H 28.655891 30.547900 18.264860 -0.000163 0.000536 -0.000052 df H 31.890356 29.524849 18.118522 -0.000201 -0.000742 -0.000214 df H 30.095925 29.079679 20.967503 -0.000172 -0.000451 -0.000150 df H 20.074421 21.166427 24.426126 -0.000209 0.000310 -0.000427 df H 22.809532 22.942474 25.362645 -0.000109 0.000321 -0.000052 df H 23.112702 20.434763 23.086585 0.000182 -0.000350 0.000028 df H 31.117258 21.600010 20.918029 -0.000623 -0.000446 -0.000059 df H 31.873497 19.685406 18.232613 0.000359 0.000161 -0.000419 df H 32.653138 18.598085 21.364204 0.000281 -0.000090 0.000234 df H 28.055304 6.309188 17.518167 0.000207 0.000651 -0.000493 df H 26.499597 8.475131 19.637299 -0.000094 -0.000013 0.000159 df H 29.882710 8.168647 19.684890 0.000058 0.000006 0.000210 df H 28.118613 9.597696 8.546440 0.000259 -0.000438 0.000420 df H 29.599430 9.929795 5.500781 0.000246 -0.000225 -0.000160 df H 26.437307 8.703703 5.749447 -0.000219 0.000883 0.000042 df H 34.157463 22.216976 9.274676 -0.000412 -0.000463 0.000375 df H 31.657762 21.528021 7.073135 -0.000085 0.000103 -0.000312 df H 34.428754 19.559299 7.189771 0.000196 -0.000207 -0.000077 df H 21.264122 14.842544 3.494384 0.000442 0.000242 -0.000002 df H 18.538609 16.282326 2.054784 -0.000351 -0.000095 0.000331 df H 19.444945 13.132569 1.181628 -0.000200 -0.000217 -0.000014 df H 18.505004 3.697151 8.273324 -0.000618 -0.000365 -0.000084 df H 21.543784 2.246242 8.696879 0.000199 0.000646 0.000226 df H 20.758196 3.703574 5.732175 0.000217 0.000526 0.000214 df H 23.949145 4.512097 18.007161 0.000449 -0.000028 0.000081 df H 21.484802 2.213101 17.585396 -0.000442 0.000517 -0.000291 df H 21.803267 3.836844 20.551446 -0.000502 0.000323 -0.000135 df H 20.131322 16.352798 24.453893 0.000559 0.000084 -0.000411 df H 20.150244 13.040437 25.178453 0.000089 -0.000076 -0.000011 df H 17.931137 14.261098 22.913302 -0.000472 0.000106 0.000054 df binding energy -20.8720821Ha -567.95849eV -13097.691kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6109859Ha Electrostatic = -1.5453313Ha Exchange-correlation = 7.3826636Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043508Ha ===================== Total DFT-D energy = -18979.0544921Ha Total Energy Binding E Time Iter Ef -18979.054492Ha -20.8720821Ha 5.2m 14 Df binding energy extrapolated to T=0K -20.8720821 Ha -567.95849 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 8.340328 9.739530 9.329131 2 S 6.759267 9.632575 11.161624 3 Au 8.999940 11.271474 4.635059 4 S 7.969624 12.378104 2.739061 5 Au 9.528859 12.936540 7.017221 6 Au 11.845493 14.480977 7.678233 7 Au 6.839796 13.677568 6.380221 8 Au 7.692199 8.121780 6.942787 9 Au 5.169939 9.354869 7.492416 10 Au 8.413703 5.416711 6.331822 11 Au 12.302217 11.877452 7.061257 12 Au 13.606775 10.589713 9.113097 13 Au 11.376346 13.466859 5.019479 14 Au 14.779855 10.929123 6.502836 15 Au 7.212887 11.055786 6.957599 16 S 3.596679 7.722011 8.274115 17 S 16.785387 9.894051 5.695121 18 Au 12.780941 8.944670 7.039446 19 Au 10.550264 11.488131 9.385842 20 S 11.197233 12.849019 11.285901 21 Au 11.649684 10.295490 4.671444 22 S 13.169022 10.703687 2.829308 23 Au 12.942885 6.148581 7.620762 24 S 10.741654 14.974977 3.236784 25 S 11.222439 16.636541 8.514350 26 Au 10.469699 7.060156 6.985816 27 S 15.107882 5.585717 8.478953 28 Au 12.340712 7.139453 4.978283 29 S 14.016916 6.993968 3.234123 30 S 14.907899 9.615341 10.904735 31 Au 8.661576 6.520864 8.984646 32 S 7.140693 5.850690 10.742588 33 S 6.533885 4.211733 5.459370 34 S 6.770017 15.933345 5.569896 35 Au 10.969173 8.704678 9.369922 36 S 11.786197 7.403279 11.243071 37 Au 9.479630 8.494193 4.615669 38 S 9.105633 7.022769 2.729804 39 Au 7.618117 12.829671 9.022050 40 Au 6.389222 9.455620 4.881100 41 S 5.480773 8.129009 3.075820 42 S 7.765130 14.432341 10.831006 43 Au 5.385603 6.768927 9.468765 44 Au 5.983140 6.190541 4.310619 45 Au 9.462765 15.530314 9.627056 46 Au 8.776899 15.460249 4.436305 47 Au 15.017033 7.621835 9.660436 48 Au 15.392728 8.419349 4.503292 49 Au 10.330264 5.321799 3.783157 50 S 11.622657 3.574867 4.695769 51 Au 10.992408 3.740912 6.957155 52 Au 11.142237 5.421779 10.159357 53 S 10.443044 3.382677 9.217748 54 Au 13.989817 12.612867 3.922995 55 S 14.817264 14.599879 4.875906 56 Au 14.917795 13.995297 7.146398 57 Au 13.268877 13.295967 10.282116 58 S 15.422406 13.725501 9.432077 59 Au 5.864565 12.143858 3.748368 60 S 3.685768 11.859351 4.596124 61 Au 4.074110 12.264773 6.883661 62 Au 5.382224 11.202401 10.084723 63 S 3.972522 12.845991 9.161791 64 Au 9.998389 9.998348 7.000906 65 C 3.665867 8.362127 3.247309 66 C 7.123865 3.082221 4.137526 67 C 2.551502 8.484039 9.578530 68 C 7.002556 4.032754 10.506881 69 C 2.264869 12.402162 9.670197 70 C 2.708976 13.306150 4.028203 71 C 7.982451 11.091472 1.426638 72 C 7.580665 10.587161 12.499799 73 C 6.261999 15.465324 10.597925 74 C 12.369072 17.106656 9.870539 75 C 11.845933 16.420764 3.502383 76 C 5.514329 16.050287 4.236403 77 C 12.080766 11.377015 1.508818 78 C 16.576354 14.723507 4.365072 79 C 15.881460 15.409875 9.999794 80 C 11.581930 11.614031 12.591333 81 C 16.555400 10.402565 10.699413 82 C 14.917583 4.306605 9.782264 83 C 14.716317 5.310593 3.463350 84 C 17.522389 10.960460 4.394825 85 C 10.248338 7.677179 1.445964 86 C 10.854573 2.009602 4.121482 87 C 11.644794 2.117856 9.786855 88 C 10.500747 7.645923 12.534872 89 H 3.161695 7.588623 2.653252 90 H 3.436831 9.357159 2.847934 91 H 3.349357 8.307037 4.295438 92 H 6.260747 2.784777 3.527476 93 H 7.544654 2.200423 4.635340 94 H 7.883354 3.563076 3.508433 95 H 3.144112 9.122416 10.245463 96 H 2.075343 7.677450 10.151119 97 H 1.782591 9.077865 9.069004 98 H 7.928714 3.586979 10.888728 99 H 6.880950 3.770733 9.449027 100 H 6.141876 3.677746 11.089304 101 H 2.217881 12.464389 10.764652 102 H 1.986763 11.397457 9.337978 103 H 1.595057 13.147353 9.223439 104 H 1.698992 13.191100 4.440854 105 H 2.671091 13.269090 2.932509 106 H 3.146576 14.252815 4.359225 107 H 7.625285 10.125505 1.802586 108 H 9.019297 11.005587 1.080693 109 H 7.344972 11.438011 0.603319 110 H 8.009642 11.525504 12.128598 111 H 8.369411 9.939822 12.902249 112 H 6.837272 10.793505 13.279964 113 H 6.375312 16.374900 11.202667 114 H 5.409915 14.874888 10.955000 115 H 6.109493 15.726138 9.543718 116 H 11.887894 17.890820 10.469606 117 H 13.275441 17.505745 9.398862 118 H 12.617119 16.245189 10.503424 119 H 11.897857 16.699068 4.561677 120 H 11.463128 17.259549 2.905580 121 H 12.842723 16.129183 3.151364 122 H 4.535863 16.126808 4.726661 123 H 5.543678 15.172972 3.578185 124 H 5.711038 16.963207 3.658320 125 H 11.538546 10.522925 1.085171 126 H 12.716736 11.834087 0.739671 127 H 11.378508 12.118506 1.906663 128 H 16.601352 14.811626 3.271629 129 H 17.157715 13.853870 4.685719 130 H 16.979637 15.635433 4.823011 131 H 15.164045 16.165253 9.665348 132 H 16.875650 15.623877 9.587909 133 H 15.926078 15.388304 11.095525 134 H 10.622926 11.200791 12.925749 135 H 12.070284 12.140635 13.421334 136 H 12.230715 10.813611 12.216895 137 H 16.466544 11.430233 11.069344 138 H 16.866728 10.417068 9.648283 139 H 17.279296 9.841683 11.305450 140 H 14.846228 3.338679 9.270215 141 H 14.022983 4.484846 10.391611 142 H 15.813249 4.322662 10.416795 143 H 14.879729 5.078882 4.522581 144 H 15.663344 5.254621 2.910888 145 H 13.990020 4.605801 3.042476 146 H 18.075351 11.756717 4.907947 147 H 16.752566 11.392138 3.742942 148 H 18.218912 10.350335 3.804663 149 H 11.252489 7.854336 1.849149 150 H 9.810209 8.616236 1.087345 151 H 10.289822 6.949456 0.625291 152 H 9.792426 1.956448 4.378054 153 H 11.400479 1.188660 4.602190 154 H 10.984764 1.959847 3.033337 155 H 12.673342 2.387699 9.528979 156 H 11.369268 1.171123 9.305791 157 H 11.537792 2.030370 10.875357 158 H 10.653037 8.653528 12.940443 159 H 10.663050 6.900702 13.323863 160 H 9.488749 7.546648 12.125197 ---------------------------------------------------------------------- Energy is -20.872082087 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0544921 -0.0001942 0.001245 0.004286 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650345Ha -20.4679347Ha 1.55E-02 5.3m 1 Ef -18978.642554Ha -20.4601443Ha 1.21E-02 5.3m 2 Ef -18978.650979Ha -20.4685691Ha 2.43E-03 5.3m 3 Ef -18978.650359Ha -20.4679491Ha 1.16E-03 5.3m 4 Ef -18978.650277Ha -20.4678674Ha 8.31E-04 5.3m 5 Ef -18978.650240Ha -20.4678298Ha 5.68E-04 5.4m 6 Ef -18978.650236Ha -20.4678263Ha 9.00E-05 5.4m 7 Ef -18978.650256Ha -20.4678456Ha 3.90E-05 5.4m 8 Ef -18978.650260Ha -20.4678499Ha 1.74E-05 5.4m 9 Ef -18978.650261Ha -20.4678511Ha 1.06E-05 5.4m 10 Ef -18978.650263Ha -20.4678527Ha 4.22E-06 5.5m 11 Ef -18978.650264Ha -20.4678535Ha 1.85E-06 5.5m 12 Ef -18978.650264Ha -20.4678539Ha 9.01E-07 5.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16153Ha -4.396eV Energy of Lowest Unoccupied Molecular Orbital: -0.11539Ha -3.140eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.760219 18.401504 17.628689 -0.000374 0.000912 -0.000088 df S 12.772631 18.201508 21.094025 0.000599 -0.000049 0.000156 df Au 17.009637 21.304284 8.760664 -0.000828 -0.000751 -0.000005 df S 15.061487 23.392255 5.174288 0.000218 -0.000303 -0.000222 df Au 18.007816 24.444120 13.260216 -0.000149 0.000310 0.000101 df Au 22.384109 27.364561 14.509030 -0.000577 -0.000451 0.000691 df Au 12.926014 25.846350 12.057716 0.000724 -0.000768 -0.000677 df Au 14.537924 15.350247 13.119559 -0.000195 -0.000494 0.000235 df Au 9.769862 17.678076 14.157536 0.000808 -0.000251 0.000681 df Au 15.899279 10.237310 11.966363 0.000363 0.000913 -0.000663 df Au 23.247270 22.444849 13.344019 -0.000059 -0.000015 -0.000097 df Au 25.711788 20.010656 17.222613 0.001472 0.000546 0.000295 df Au 21.498506 25.447611 9.483876 0.000680 0.001123 -0.000223 df Au 27.929150 20.653296 12.289448 -0.000973 -0.000474 -0.000753 df Au 13.630460 20.892260 13.148177 0.000073 -0.000142 -0.000096 df S 6.795141 14.592064 15.635206 -0.000341 0.000382 -0.000135 df S 31.721045 18.697395 10.762838 0.000392 0.000515 0.000228 df Au 24.149921 16.904242 13.301908 0.000372 -0.000174 0.000213 df Au 19.933923 21.711814 17.735666 0.001021 -0.000305 -0.000141 df S 21.158423 24.281640 21.329067 -0.000124 -0.000281 0.000189 df Au 22.015836 19.451681 8.828383 0.000205 0.001165 0.000102 df S 24.885733 20.226227 5.344608 -0.000479 -0.000180 -0.000109 df Au 24.458221 11.619446 14.400349 0.000031 0.000781 0.000696 df S 20.299832 28.299379 6.115471 0.000615 -0.000436 -0.000080 df S 21.207744 31.439944 16.089419 0.000637 0.000127 -0.000216 df Au 19.785033 13.341698 13.201780 0.000034 0.000182 -0.000183 df S 28.550236 10.554865 16.022331 -0.000131 -0.000630 -0.000312 df Au 23.320332 13.492001 9.406925 0.000259 -0.001135 -0.000411 df S 26.488157 13.216351 6.110460 -0.000750 -0.000408 -0.000210 df S 28.172763 18.170917 20.608588 -0.000315 0.000795 0.000069 df Au 16.366850 12.323726 16.979660 -0.000090 -0.001377 0.000248 df S 13.493359 11.055269 20.302097 0.000946 -0.000092 -0.000031 df S 12.346546 7.957600 10.317117 0.000361 -0.000582 0.000294 df S 12.792534 30.110673 10.526008 -0.000548 0.000079 0.000199 df Au 20.732490 16.450471 17.705405 -0.000693 -0.000673 0.000058 df S 22.273766 13.990385 21.247909 -0.000145 0.000467 0.000102 df Au 17.910331 16.051586 8.723216 0.000909 -0.000442 0.000081 df S 17.206136 13.270965 5.156506 0.000043 0.000466 -0.000133 df Au 14.397102 24.245034 17.049796 -0.001062 0.000796 0.000448 df Au 12.074483 17.868969 9.222850 -0.001187 0.000165 -0.000428 df S 10.356719 15.361841 5.811693 0.000065 0.000986 -0.000136 df S 14.673115 27.273783 20.469352 -0.000510 -0.000711 0.000026 df Au 10.177275 12.790108 17.893903 0.000026 0.000166 -0.000133 df Au 11.304893 11.698473 8.144930 0.000207 -0.000036 0.000194 df Au 17.881278 29.349436 18.192897 0.000060 -0.000265 -0.000121 df Au 16.586445 29.216267 8.382609 -0.000053 -0.000019 0.000211 df Au 28.379218 14.402951 18.255952 -0.000136 0.000112 -0.000091 df Au 29.088319 15.908540 8.509331 0.000015 0.000273 0.000125 df Au 19.520462 10.056033 7.150296 0.000113 0.000161 -0.000196 df S 21.965839 6.754962 8.872513 0.000202 -0.000382 -0.000162 df Au 20.772807 7.070042 13.146806 -0.000099 -0.000033 0.000053 df Au 21.058367 10.246150 19.198427 -0.000483 -0.000202 -0.000049 df S 19.733695 6.391270 17.419289 -0.000354 -0.000611 0.000283 df Au 26.438943 23.833727 7.414017 -0.000342 0.000262 -0.000080 df S 28.000456 27.591408 9.212846 0.000154 0.000494 -0.000009 df Au 28.190211 26.446964 13.505160 -0.000014 0.000013 -0.000100 df Au 25.073850 25.127961 19.429223 0.000179 -0.000392 0.000258 df S 29.145184 25.936849 17.824981 0.000629 0.000041 0.000102 df Au 11.082574 22.950579 7.085062 -0.000082 -0.000378 -0.000300 df S 6.964344 22.409992 8.684365 -0.000664 -0.000219 -0.000120 df Au 7.700017 23.176888 13.008041 -0.000125 0.000007 0.000019 df Au 10.169799 21.166667 19.056118 0.000122 0.000547 0.000302 df S 7.506570 24.277411 17.314428 -0.000391 0.000497 -0.000022 df Au 18.894107 18.893663 13.229722 0.000091 0.000107 0.000027 df C 6.928711 15.802922 6.136072 0.000195 -0.000166 -0.000033 df C 13.462133 5.824373 7.819694 0.000081 0.000177 0.000239 df C 4.821628 16.032528 18.099718 0.000155 -0.000008 -0.000259 df C 13.233553 7.622254 19.855909 0.000303 0.000355 -0.000080 df C 4.280167 23.437588 18.273887 0.000284 -0.000203 0.000073 df C 5.118984 25.144260 7.612215 0.000183 -0.000141 -0.000076 df C 15.084663 20.960755 2.696507 0.000265 0.000261 0.000288 df C 14.324973 20.006020 23.620597 -0.000275 -0.000074 -0.000132 df C 11.834195 29.223795 20.027853 0.000194 -0.000374 -0.000144 df C 23.374219 32.326937 18.651550 -0.000081 -0.000116 -0.000280 df C 22.385197 31.029240 6.617992 -0.000045 -0.000448 -0.000015 df C 10.420130 30.330543 8.006488 0.000141 -0.000035 0.000269 df C 22.830246 21.498827 2.852400 0.000236 -0.000079 0.000423 df C 31.324225 27.824262 8.248827 -0.000326 -0.000199 -0.000128 df C 30.012319 29.119946 18.896923 -0.000151 -0.000263 0.000112 df C 21.886446 21.948134 23.793609 -0.000273 0.000177 -0.000248 df C 31.283932 19.658019 20.219535 -0.000415 -0.000002 -0.000029 df C 28.189912 8.137789 18.484968 0.000300 0.000283 0.000046 df C 27.808659 10.036093 6.544079 0.000021 0.000185 -0.000039 df C 33.112567 20.712301 8.305974 -0.000127 -0.000032 0.000253 df C 19.365519 14.507155 2.733312 -0.000355 0.000104 0.000332 df C 20.513310 3.797684 7.788351 0.000052 0.000269 0.000060 df C 22.004991 4.001861 18.494497 -0.000171 0.000211 -0.000015 df C 19.844578 14.448753 23.686788 0.000238 -0.000254 -0.000154 df H 5.975787 14.340264 5.014119 -0.000548 -0.000228 -0.000219 df H 6.492437 17.683151 5.381692 0.000694 -0.000091 -0.000014 df H 6.330172 15.697893 8.117116 -0.000485 -0.000015 0.000504 df H 11.830944 5.262248 6.665667 -0.000490 -0.000081 -0.000249 df H 14.258047 4.156686 8.758518 -0.000182 0.000462 0.000395 df H 14.897591 6.733545 6.630471 0.000300 0.000073 -0.000422 df H 5.941900 17.239096 19.360644 0.000087 0.000295 0.000460 df H 3.921457 14.508316 19.183051 -0.000129 -0.000523 0.000257 df H 3.367579 17.155892 17.138861 0.000286 -0.000247 -0.000331 df H 14.983160 6.776627 20.576363 0.000025 0.000510 0.000022 df H 13.003071 7.126695 17.856386 0.000013 -0.000576 -0.000660 df H 11.606199 6.950286 20.956045 -0.000545 -0.000365 0.000293 df H 4.189902 23.554187 20.342494 0.000412 0.000007 0.000101 df H 3.755718 21.538010 17.646308 -0.000562 -0.000543 -0.000085 df H 3.011890 24.844606 17.429901 0.000564 0.000417 -0.000175 df H 3.209301 24.929322 8.391671 0.000089 -0.000627 0.000207 df H 5.046850 25.075953 5.541241 0.000252 -0.000343 -0.000017 df H 5.947141 26.933289 8.237896 -0.000031 0.000813 0.000086 df H 14.409692 19.134216 3.407063 -0.000197 -0.000676 0.000046 df H 17.044011 20.796693 2.040945 0.000270 0.000284 0.000342 df H 13.879409 21.614240 1.139150 -0.000213 0.000437 -0.000273 df H 15.135622 21.780392 22.919307 0.000372 0.000606 -0.000025 df H 15.816957 18.784115 24.383417 0.000057 -0.000616 -0.000294 df H 12.920533 20.397051 25.095801 -0.000198 -0.000022 0.000110 df H 12.047924 30.944234 21.169922 -0.000033 0.000597 0.000408 df H 10.221679 28.110217 20.702040 0.000470 -0.000270 -0.000074 df H 11.545916 29.717217 18.035231 -0.000397 0.000433 -0.000586 df H 22.464812 33.808780 19.784953 -0.000296 0.000444 0.000255 df H 25.088525 33.081771 17.762468 -0.000406 -0.000233 -0.000421 df H 23.843013 30.698473 19.848045 0.000156 -0.000257 0.000479 df H 22.483131 31.556088 8.620243 0.000300 0.000390 0.000655 df H 21.661753 32.615652 5.490604 -0.000134 0.000659 -0.000352 df H 24.270541 30.481111 5.955578 -0.000383 -0.000493 -0.000086 df H 8.569605 30.474952 8.930991 0.000539 0.000026 0.000402 df H 10.476029 28.672225 6.762137 -0.000042 -0.000250 -0.000389 df H 10.791944 32.055995 6.912980 0.000289 0.000462 -0.000210 df H 21.803547 19.885637 2.049364 0.000013 -0.000713 0.000179 df H 24.031321 22.363726 1.397393 0.000424 0.000192 -0.000416 df H 21.502112 22.901160 3.603236 -0.000410 0.000352 0.000153 df H 31.373014 27.990081 6.182131 -0.000355 -0.000074 -0.000011 df H 32.422453 26.179808 8.854918 0.000683 -0.000501 0.000056 df H 32.088974 29.547470 9.113849 -0.000549 0.000136 0.000265 df H 28.655343 30.547306 18.264688 -0.000341 0.000719 -0.000118 df H 31.891460 29.526875 18.118977 0.000014 -0.000619 -0.000262 df H 30.096394 29.080795 20.968024 -0.000166 -0.000406 -0.000013 df H 20.074738 21.165578 24.427382 -0.000367 0.000196 -0.000309 df H 22.810147 22.942186 25.363546 0.000013 0.000430 0.000192 df H 23.112933 20.434668 23.085969 0.000358 -0.000590 -0.000043 df H 31.118869 21.600957 20.918007 -0.000553 -0.000303 -0.000041 df H 31.872871 19.685213 18.232659 0.000442 0.000171 -0.000612 df H 32.653171 18.597682 21.364291 0.000441 -0.000223 0.000352 df H 28.054673 6.306945 17.519244 0.000186 0.000410 -0.000519 df H 26.499399 8.475386 19.637408 -0.000235 0.000020 0.000294 df H 29.882529 8.168774 19.684375 0.000112 0.000029 0.000257 df H 28.118141 9.598649 8.546306 0.000308 -0.000469 0.000586 df H 29.599293 9.930382 5.501009 0.000351 -0.000222 -0.000197 df H 26.437921 8.701377 5.749277 -0.000255 0.000698 0.000010 df H 34.158466 22.218221 9.273666 -0.000328 -0.000325 0.000376 df H 31.657364 21.528252 7.073613 -0.000220 0.000199 -0.000445 df H 34.428891 19.559185 7.189444 0.000360 -0.000346 -0.000226 df H 21.264235 14.842253 3.494980 0.000757 0.000315 0.000082 df H 18.539441 16.282798 2.053794 -0.000381 0.000120 0.000198 df H 19.445317 13.132370 1.180698 -0.000181 -0.000413 -0.000292 df H 18.505331 3.698065 8.273844 -0.000905 -0.000393 -0.000025 df H 21.543527 2.244202 8.696376 0.000264 0.000422 0.000291 df H 20.757717 3.702216 5.731308 0.000211 0.000474 0.000018 df H 23.949077 4.512597 18.006607 0.000671 0.000038 0.000035 df H 21.485722 2.211397 17.586114 -0.000451 0.000331 -0.000338 df H 21.804551 3.835948 20.552202 -0.000474 0.000268 0.000056 df H 20.130088 16.353466 24.455460 0.000544 0.000396 -0.000212 df H 20.150065 13.040326 25.178718 0.000086 -0.000196 0.000134 df H 17.931220 14.260388 22.912738 -0.000754 0.000062 -0.000014 df binding energy -20.8721758Ha -567.96104eV -13097.750kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6173513Ha Electrostatic = -1.5362191Ha Exchange-correlation = 7.3797941Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043218Ha ===================== Total DFT-D energy = -18979.0545858Ha Total Energy Binding E Time Iter Ef -18979.054586Ha -20.8721758Ha 5.6m 14 Df binding energy extrapolated to T=0K -20.8721758 Ha -567.96104 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 8.339948 9.737656 9.328701 2 S 6.758986 9.631823 11.162477 3 Au 9.001112 11.273741 4.635944 4 S 7.970196 12.378648 2.738115 5 Au 9.529326 12.935271 7.017004 6 Au 11.845160 14.480702 7.677848 7 Au 6.840152 13.677300 6.380668 8 Au 7.693138 8.123001 6.942571 9 Au 5.169988 9.354835 7.491846 10 Au 8.413536 5.417351 6.332327 11 Au 12.301925 11.877302 7.061351 12 Au 13.606092 10.589183 9.113814 13 Au 11.376520 13.466296 5.018651 14 Au 14.779470 10.929254 6.503296 15 Au 7.212929 11.055708 6.957716 16 S 3.595834 7.721788 8.273795 17 S 16.786054 9.894235 5.695448 18 Au 12.779588 8.945340 7.039067 19 Au 10.548578 11.489397 9.385310 20 S 11.196555 12.849290 11.286856 21 Au 11.650279 10.293386 4.671779 22 S 13.168963 10.703258 2.828245 23 Au 12.942733 6.148746 7.620336 24 S 10.742208 14.975386 3.236168 25 S 11.222655 16.637302 8.514154 26 Au 10.469788 7.060123 6.986081 27 S 15.108134 5.585394 8.478652 28 Au 12.340588 7.139659 4.977930 29 S 14.016929 6.993792 3.233516 30 S 14.908384 9.615635 10.905595 31 Au 8.660964 6.521435 8.985249 32 S 7.140378 5.850197 10.743407 33 S 6.533511 4.210981 5.459583 34 S 6.769517 15.933882 5.570124 35 Au 10.971161 8.705214 9.369297 36 S 11.786770 7.403393 11.243909 37 Au 9.477739 8.494134 4.616127 38 S 9.105095 7.022692 2.728706 39 Au 7.618618 12.829920 9.022363 40 Au 6.389541 9.455851 4.880522 41 S 5.480540 8.129136 3.075416 42 S 7.764678 14.432664 10.831915 43 Au 5.385582 6.768234 9.469045 44 Au 5.982292 6.190565 4.310111 45 Au 9.462365 15.531053 9.627267 46 Au 8.777169 15.460583 4.435886 47 Au 15.017635 7.621713 9.660634 48 Au 15.392876 8.418437 4.502944 49 Au 10.329784 5.321423 3.783774 50 S 11.623822 3.574572 4.695132 51 Au 10.992496 3.741305 6.956990 52 Au 11.143608 5.422029 10.159370 53 S 10.442622 3.382114 9.217891 54 Au 13.990886 12.612265 3.923329 55 S 14.817203 14.600745 4.875228 56 Au 14.917617 13.995131 7.146623 57 Au 13.268510 13.297144 10.281502 58 S 15.422967 13.725189 9.432574 59 Au 5.864646 12.144923 3.749253 60 S 3.685372 11.858857 4.595568 61 Au 4.074674 12.264681 6.883559 62 Au 5.381626 11.200918 10.084063 63 S 3.972306 12.847053 9.162401 64 Au 9.998331 9.998096 7.000867 65 C 3.666516 8.362546 3.247069 66 C 7.123854 3.082125 4.138004 67 C 2.551496 8.484049 9.577958 68 C 7.002895 4.033523 10.507295 69 C 2.264967 12.402638 9.670124 70 C 2.708850 13.305770 4.028211 71 C 7.982460 11.091954 1.426930 72 C 7.580449 10.586730 12.499481 73 C 6.262386 15.464566 10.598284 74 C 12.369104 17.106679 9.869975 75 C 11.845736 16.419967 3.502090 76 C 5.514095 16.050232 4.236851 77 C 12.081246 11.376689 1.509425 78 C 16.576066 14.723965 4.365092 79 C 15.881835 15.409612 9.999821 80 C 11.581809 11.614452 12.591036 81 C 16.554744 10.402576 10.699717 82 C 14.917459 4.306332 9.781824 83 C 14.715709 5.310872 3.462978 84 C 17.522416 10.960478 4.395332 85 C 10.247791 7.676856 1.446406 86 C 10.855176 2.009648 4.121418 87 C 11.644540 2.117694 9.786866 88 C 10.501299 7.645951 12.534509 89 H 3.162250 7.588541 2.653358 90 H 3.435650 9.357521 2.847869 91 H 3.349783 8.306967 4.295393 92 H 6.260666 2.784662 3.527319 93 H 7.545033 2.199623 4.634808 94 H 7.883466 3.563239 3.508694 95 H 3.144318 9.122537 10.245212 96 H 2.075145 7.677470 10.151233 97 H 1.782046 9.078507 9.069495 98 H 7.928747 3.586036 10.888542 99 H 6.880929 3.771285 9.449193 100 H 6.141736 3.677933 11.089461 101 H 2.217200 12.464339 10.764784 102 H 1.987440 11.397424 9.338024 103 H 1.593824 13.147199 9.223506 104 H 1.698289 13.192029 4.440681 105 H 2.670678 13.269623 2.932298 106 H 3.147091 14.252483 4.359307 107 H 7.625280 10.125391 1.802940 108 H 9.019302 11.005136 1.080022 109 H 7.344667 11.437763 0.602812 110 H 8.009426 11.525687 12.128375 111 H 8.369973 9.940126 12.903148 112 H 6.837252 10.793655 13.280126 113 H 6.375487 16.374983 11.202640 114 H 5.409079 14.875286 10.955048 115 H 6.109836 15.725674 9.543833 116 H 11.887867 17.890836 10.469746 117 H 13.276276 17.506119 9.399493 118 H 12.617179 16.244932 10.503133 119 H 11.897561 16.698763 4.561636 120 H 11.462906 17.259460 2.905502 121 H 12.843417 16.129909 3.151556 122 H 4.534839 16.126650 4.726077 123 H 5.543676 15.172688 3.578369 124 H 5.710851 16.963302 3.658192 125 H 11.537940 10.523026 1.084477 126 H 12.716827 11.834374 0.739469 127 H 11.378428 12.118772 1.906750 128 H 16.601884 14.811713 3.271443 129 H 17.157223 13.853758 4.685821 130 H 16.980754 15.635848 4.822841 131 H 15.163754 16.164938 9.665257 132 H 16.876234 15.624950 9.588150 133 H 15.926326 15.388894 11.095801 134 H 10.623094 11.200342 12.926414 135 H 12.070610 12.140482 13.421810 136 H 12.230837 10.813560 12.216569 137 H 16.467396 11.430734 11.069333 138 H 16.866397 10.416966 9.648308 139 H 17.279314 9.841469 11.305496 140 H 14.845894 3.337492 9.270784 141 H 14.022878 4.484981 10.391669 142 H 15.813154 4.322729 10.416523 143 H 14.879479 5.079386 4.522511 144 H 15.663272 5.254932 2.911008 145 H 13.990345 4.604570 3.042387 146 H 18.075882 11.757376 4.907413 147 H 16.752355 11.392260 3.743195 148 H 18.218984 10.350275 3.804490 149 H 11.252549 7.854182 1.849464 150 H 9.810650 8.616486 1.086821 151 H 10.290019 6.949351 0.624799 152 H 9.792600 1.956932 4.378329 153 H 11.400344 1.187581 4.601924 154 H 10.984511 1.959129 3.032878 155 H 12.673306 2.387963 9.528686 156 H 11.369754 1.170221 9.306171 157 H 11.538472 2.029897 10.875757 158 H 10.652384 8.653882 12.941272 159 H 10.662955 6.900643 13.324004 160 H 9.488793 7.546272 12.124899 ---------------------------------------------------------------------- Energy is -20.872175754 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0545858 -0.0000937 0.001165 0.008726 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650504Ha -20.4680939Ha 1.54E-02 5.7m 1 Ef -18978.642735Ha -20.4603251Ha 1.20E-02 5.7m 2 Ef -18978.651158Ha -20.4687482Ha 2.42E-03 5.7m 3 Ef -18978.650549Ha -20.4681392Ha 1.16E-03 5.7m 4 Ef -18978.650466Ha -20.4680562Ha 8.15E-04 5.7m 5 Ef -18978.650430Ha -20.4680201Ha 5.56E-04 5.8m 6 Ef -18978.650427Ha -20.4680174Ha 8.98E-05 5.8m 7 Ef -18978.650446Ha -20.4680364Ha 3.91E-05 5.8m 8 Ef -18978.650451Ha -20.4680407Ha 1.74E-05 5.8m 9 Ef -18978.650452Ha -20.4680419Ha 1.06E-05 5.8m 10 Ef -18978.650453Ha -20.4680434Ha 4.69E-06 5.9m 11 Ef -18978.650454Ha -20.4680443Ha 1.91E-06 5.9m 12 Ef -18978.650455Ha -20.4680447Ha 9.02E-07 5.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16162Ha -4.398eV Energy of Lowest Unoccupied Molecular Orbital: -0.11555Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.759774 18.393970 17.627528 -0.000380 0.000799 -0.000355 df S 12.770676 18.199342 21.096446 0.000403 0.000180 0.000446 df Au 17.014849 21.312711 8.763413 -0.000698 -0.000535 0.000311 df S 15.062837 23.394421 5.171679 0.000321 -0.000399 -0.000608 df Au 18.009542 24.439608 13.259355 -0.000090 0.000058 0.000059 df Au 22.382867 27.363244 14.507539 -0.000535 -0.000736 0.000583 df Au 12.927613 25.845235 12.059283 0.000750 -0.001055 -0.000540 df Au 14.541194 15.354962 13.118444 -0.000054 -0.000233 0.000169 df Au 9.770090 17.678002 14.155474 0.000963 -0.000087 0.000578 df Au 15.898623 10.240001 11.968117 0.000612 0.001088 -0.000523 df Au 23.246482 22.444417 13.344491 -0.000049 0.000041 -0.000096 df Au 25.708955 20.008733 17.225238 0.001393 0.000542 0.000251 df Au 21.499224 25.445249 9.480913 0.000703 0.001041 -0.000205 df Au 27.927493 20.653737 12.291159 -0.001217 -0.000333 -0.000643 df Au 13.630450 20.892294 13.148725 0.000051 -0.000129 -0.000105 df S 6.793113 14.590675 15.634551 -0.000660 0.000340 -0.000036 df S 31.722413 18.697035 10.763337 0.000722 0.000573 0.000157 df Au 24.145031 16.906641 13.300327 0.000103 -0.000087 0.000150 df Au 19.926755 21.716294 17.734293 0.000900 -0.000203 -0.000374 df S 21.156594 24.282924 21.331759 -0.000180 -0.000438 0.000587 df Au 22.017264 19.442955 8.829225 0.000138 0.000965 0.000415 df S 24.886355 20.225303 5.341386 -0.000685 0.000032 -0.000757 df Au 24.457390 11.620105 14.398627 -0.000231 0.000829 0.000576 df S 20.300432 28.301608 6.113750 0.000743 0.000231 -0.000028 df S 21.207248 31.442084 16.089317 0.000615 0.000382 0.000023 df Au 19.785245 13.341249 13.202944 0.000128 0.000133 -0.000171 df S 28.551251 10.555033 16.022034 0.000081 -0.000486 -0.000192 df Au 23.319821 13.492949 9.405840 0.000258 -0.001108 -0.000338 df S 26.489692 13.216535 6.109019 -0.000267 -0.000380 -0.000084 df S 28.174989 18.170342 20.611097 0.000217 0.000834 0.000156 df Au 16.364616 12.325927 16.981958 -0.000132 -0.001370 0.000258 df S 13.490539 11.053788 20.304658 0.000504 -0.000566 -0.000121 df S 12.344716 7.956323 10.317143 0.000211 -0.000847 0.000168 df S 12.791980 30.112201 10.526262 -0.000650 0.000312 0.000128 df Au 20.739953 16.453420 17.703362 -0.000552 -0.000647 -0.000192 df S 22.275721 13.989854 21.250377 -0.000362 0.000178 0.000340 df Au 17.902758 16.052268 8.724482 0.000822 -0.000395 0.000356 df S 17.204491 13.269888 5.153246 0.000198 0.000551 -0.000688 df Au 14.399016 24.245869 17.050859 -0.001038 0.000781 0.000329 df Au 12.075880 17.869856 9.221039 -0.001154 0.000172 -0.000349 df S 10.355781 15.360339 5.810736 -0.000285 0.000554 -0.000032 df S 14.672600 27.276231 20.472105 -0.000836 -0.000198 0.000089 df Au 10.177180 12.787647 17.895034 0.000366 -0.000006 0.000047 df Au 11.301872 11.698652 8.142971 0.000092 0.000320 -0.000025 df Au 17.879932 29.352220 18.193783 0.000000 -0.000277 -0.000129 df Au 16.587386 29.217327 8.380912 0.000157 -0.000091 0.000085 df Au 28.381333 14.402348 18.256733 -0.000126 0.000069 -0.000151 df Au 29.088712 15.905176 8.507986 -0.000302 -0.000105 -0.000135 df Au 19.518768 10.054556 7.152583 0.000124 -0.000062 0.000001 df S 21.968999 6.754710 8.870816 0.000273 -0.000307 -0.000316 df Au 20.773269 7.071322 13.146196 -0.000144 0.000037 0.000083 df Au 21.063533 10.247331 19.198566 -0.000165 0.000070 0.000088 df S 19.733126 6.390634 17.419199 -0.000471 -0.000796 0.000194 df Au 26.442905 23.831391 7.415215 -0.000132 0.000298 0.000066 df S 28.000063 27.593134 9.210744 0.000184 0.000561 -0.000344 df Au 28.189687 26.446419 13.506059 -0.000020 -0.000063 0.000122 df Au 25.072403 25.132350 19.426818 0.000424 -0.000165 0.000057 df S 29.145718 25.935877 17.826334 0.000503 -0.000072 0.000191 df Au 11.082951 22.954595 7.088389 -0.000391 -0.000280 -0.000044 df S 6.964362 22.408954 8.682863 -0.000531 -0.000232 -0.000298 df Au 7.702001 23.176589 13.007682 -0.000044 -0.000054 -0.000109 df Au 10.167731 21.161026 19.053512 0.000103 0.000216 0.000271 df S 7.506564 24.279730 17.316378 -0.000504 0.000681 0.000198 df Au 18.893754 18.892681 13.229548 0.000104 0.000029 -0.000008 df C 6.930610 15.804658 6.135210 0.000758 -0.000122 -0.000075 df C 13.462084 5.823733 7.821141 -0.000048 0.000411 0.000548 df C 4.821341 16.032676 18.098009 0.000409 -0.000197 -0.000625 df C 13.234539 7.624276 19.857464 0.000408 0.001141 0.000028 df C 4.280179 23.439535 18.273641 0.000639 -0.000026 -0.000072 df C 5.118277 25.143016 7.612234 0.000345 -0.000479 0.000068 df C 15.084515 20.962096 2.697095 0.000221 0.000728 0.000767 df C 14.324483 20.004601 23.619774 -0.000480 -0.000400 -0.000615 df C 11.835042 29.221585 20.029317 0.000781 -0.000857 -0.000054 df C 23.374581 32.327181 18.649884 -0.000375 -0.000236 -0.000659 df C 22.384833 31.027049 6.616960 -0.000518 -0.001087 -0.000117 df C 10.419043 30.330391 8.007794 0.000381 -0.000070 0.000569 df C 22.831506 21.497850 2.853886 0.000826 -0.000442 0.001163 df C 31.323608 27.826192 8.248917 -0.000745 -0.000190 0.000037 df C 30.013878 29.119268 18.896987 -0.000196 -0.000620 -0.000037 df C 21.886250 21.949351 23.792990 -0.000394 0.000603 -0.000754 df C 31.282226 19.658287 20.220692 -0.001045 -0.000256 0.000038 df C 28.189193 8.136508 18.483407 0.000277 0.000386 -0.000201 df C 27.806508 10.036724 6.542722 -0.000266 0.000618 -0.000107 df C 33.112865 20.712513 8.307493 -0.000293 -0.000261 0.000580 df C 19.364010 14.506045 2.734286 -0.000829 -0.000184 0.000944 df C 20.515480 3.797466 7.787971 0.000252 0.000646 0.000203 df C 22.004206 4.000997 18.494578 -0.000430 0.000430 -0.000133 df C 19.846210 14.449083 23.685855 0.000708 -0.000277 -0.000675 df H 5.978463 14.340339 5.014795 -0.000455 -0.000249 -0.000181 df H 6.487445 17.684445 5.381527 0.000372 0.000128 -0.000060 df H 6.332332 15.697692 8.116248 -0.000466 -0.000059 0.000478 df H 11.831385 5.261970 6.665465 -0.000583 -0.000110 -0.000331 df H 14.259529 4.153395 8.756064 -0.000023 0.000143 0.000358 df H 14.897475 6.733991 6.631960 0.000381 0.000120 -0.000491 df H 5.942480 17.239019 19.359133 0.000120 0.000382 0.000538 df H 3.920970 14.509164 19.183085 -0.000195 -0.000610 0.000348 df H 3.365392 17.158309 17.141060 0.000047 -0.000034 -0.000267 df H 14.983109 6.772755 20.575703 0.000161 0.000157 0.000012 df H 13.002932 7.129423 17.857893 0.000017 -0.000558 -0.000625 df H 11.606479 6.951416 20.956169 -0.000566 -0.000308 0.000273 df H 4.187002 23.554012 20.342720 0.000299 -0.000061 0.000233 df H 3.758830 21.538772 17.646556 -0.000539 -0.000593 -0.000058 df H 3.006900 24.843436 17.430379 0.000256 0.000474 -0.000186 df H 3.206857 24.933397 8.390797 -0.000199 -0.000441 0.000200 df H 5.045087 25.078275 5.540654 0.000184 -0.000220 -0.000176 df H 5.948899 26.930971 8.238084 0.000010 0.000807 0.000079 df H 14.409935 19.134855 3.408177 -0.000233 -0.000880 0.000055 df H 17.043493 20.794745 2.038209 0.000512 0.000159 0.000145 df H 13.878680 21.612718 1.137880 -0.000323 0.000431 -0.000536 df H 15.134382 21.780058 22.918571 0.000439 0.000788 -0.000003 df H 15.818756 18.786107 24.386836 0.000371 -0.000687 0.000009 df H 12.920840 20.397570 25.096122 -0.000282 0.000040 0.000258 df H 12.048565 30.943681 21.169266 0.000023 0.000621 0.000399 df H 10.218268 28.112040 20.702300 0.000127 -0.000246 -0.000067 df H 11.547703 29.715037 18.036492 -0.000376 0.000437 -0.000574 df H 22.465161 33.808190 19.785082 -0.000343 0.000517 0.000318 df H 25.091815 33.083343 17.765281 -0.000057 -0.000087 -0.000342 df H 23.842944 30.697999 19.846377 0.000203 -0.000342 0.000558 df H 22.481647 31.554503 8.619163 0.000293 0.000385 0.000631 df H 21.661185 32.614433 5.490848 -0.000170 0.000651 -0.000335 df H 24.273322 30.484352 5.956378 -0.000064 -0.000372 -0.000111 df H 8.565498 30.474411 8.928371 0.000174 0.000032 0.000355 df H 10.476112 28.671661 6.763305 -0.000053 -0.000351 -0.000464 df H 10.790860 32.055622 6.912842 0.000321 0.000602 -0.000307 df H 21.801505 19.887107 2.046757 -0.000257 -0.000907 -0.000079 df H 24.030954 22.364382 1.397334 0.000508 0.000309 -0.000605 df H 21.502503 22.901455 3.603277 -0.000600 0.000536 0.000148 df H 31.375347 27.990483 6.181629 -0.000271 -0.000089 -0.000171 df H 32.419804 26.180169 8.855222 0.000688 -0.000570 0.000054 df H 32.093546 29.548621 9.112899 -0.000273 0.000330 0.000291 df H 28.654887 30.545196 18.264530 -0.000435 0.000772 -0.000137 df H 31.893333 29.531404 18.120173 0.000288 -0.000358 -0.000269 df H 30.097473 29.083409 20.968853 -0.000145 -0.000289 0.000200 df H 20.075952 21.163790 24.430044 -0.000530 0.000010 -0.000105 df H 22.811245 22.940984 25.364818 0.000108 0.000467 0.000426 df H 23.112835 20.435392 23.084941 0.000445 -0.000736 -0.000046 df H 31.122591 21.602986 20.918010 -0.000371 -0.000016 -0.000011 df H 31.871108 19.684558 18.233631 0.000455 0.000161 -0.000622 df H 32.652611 18.597277 21.363920 0.000455 -0.000285 0.000357 df H 28.053270 6.302408 17.521946 0.000152 0.000009 -0.000457 df H 26.499354 8.475790 19.637138 -0.000316 0.000049 0.000404 df H 29.881989 8.168915 19.683029 0.000181 0.000080 0.000294 df H 28.116827 9.601048 8.545235 0.000334 -0.000425 0.000575 df H 29.598507 9.931755 5.501704 0.000357 -0.000174 -0.000169 df H 26.439444 8.696261 5.749001 -0.000282 0.000295 -0.000035 df H 34.160691 22.220815 9.271243 -0.000139 -0.000030 0.000331 df H 31.656986 21.528328 7.075097 -0.000291 0.000262 -0.000519 df H 34.428599 19.559503 7.189172 0.000459 -0.000415 -0.000323 df H 21.263321 14.841231 3.495916 0.000913 0.000368 0.000085 df H 18.541540 16.283368 2.051774 -0.000355 0.000392 -0.000015 df H 19.446295 13.132637 1.179499 -0.000145 -0.000504 -0.000507 df H 18.507234 3.700288 8.274822 -0.001032 -0.000392 0.000004 df H 21.542612 2.240014 8.695018 0.000298 0.000055 0.000339 df H 20.756514 3.699086 5.729819 0.000169 0.000341 -0.000248 df H 23.947950 4.513402 18.005565 0.000758 0.000097 0.000019 df H 21.488084 2.207926 17.587897 -0.000391 0.000042 -0.000352 df H 21.807567 3.833966 20.553371 -0.000374 0.000142 0.000308 df H 20.127051 16.354046 24.458524 0.000433 0.000676 0.000078 df H 20.149599 13.040496 25.178926 0.000061 -0.000298 0.000276 df H 17.932503 14.259087 22.911733 -0.000898 0.000015 -0.000009 df binding energy -20.8723308Ha -567.96526eV -13097.847kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6394650Ha Electrostatic = -1.5117107Ha Exchange-correlation = 7.3772087Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4042861Ha ===================== Total DFT-D energy = -18979.0547408Ha Total Energy Binding E Time Iter Ef -18979.054741Ha -20.8723308Ha 6.0m 14 Df binding energy extrapolated to T=0K -20.8723308 Ha -567.96526 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 8.339713 9.733670 9.328086 2 S 6.757951 9.630677 11.163758 3 Au 9.003870 11.278201 4.637398 4 S 7.970910 12.379794 2.736734 5 Au 9.530239 12.932883 7.016549 6 Au 11.844503 14.480005 7.677059 7 Au 6.840998 13.676710 6.381498 8 Au 7.694869 8.125496 6.941982 9 Au 5.170109 9.354796 7.490754 10 Au 8.413189 5.418775 6.333255 11 Au 12.301508 11.877074 7.061601 12 Au 13.604593 10.588165 9.115204 13 Au 11.376900 13.465046 5.017083 14 Au 14.778593 10.929487 6.504201 15 Au 7.212924 11.055726 6.958006 16 S 3.594761 7.721053 8.273448 17 S 16.786778 9.894045 5.695713 18 Au 12.777000 8.946609 7.038230 19 Au 10.544785 11.491768 9.384583 20 S 11.195587 12.849970 11.288281 21 Au 11.651034 10.288769 4.672225 22 S 13.169292 10.702769 2.826540 23 Au 12.942294 6.149095 7.619425 24 S 10.742526 14.976566 3.235257 25 S 11.222392 16.638434 8.514100 26 Au 10.469901 7.059885 6.986697 27 S 15.108671 5.585483 8.478495 28 Au 12.340318 7.140161 4.977356 29 S 14.017741 6.993889 3.232754 30 S 14.909562 9.615331 10.906923 31 Au 8.659782 6.522600 8.986465 32 S 7.138886 5.849413 10.744762 33 S 6.532542 4.210305 5.459597 34 S 6.769224 15.934690 5.570258 35 Au 10.975110 8.706775 9.368216 36 S 11.787804 7.403112 11.245215 37 Au 9.473731 8.494494 4.616797 38 S 9.104225 7.022122 2.726980 39 Au 7.619631 12.830361 9.022926 40 Au 6.390281 9.456321 4.879563 41 S 5.480043 8.128341 3.074909 42 S 7.764406 14.433960 10.833372 43 Au 5.385532 6.766931 9.469644 44 Au 5.980693 6.190660 4.309075 45 Au 9.461652 15.532526 9.627736 46 Au 8.777667 15.461143 4.434988 47 Au 15.018755 7.621394 9.661047 48 Au 15.393084 8.416657 4.502232 49 Au 10.328887 5.320642 3.784984 50 S 11.625494 3.574439 4.694234 51 Au 10.992740 3.741983 6.956667 52 Au 11.146342 5.422654 10.159444 53 S 10.442320 3.381778 9.217843 54 Au 13.992983 12.611029 3.923963 55 S 14.816995 14.601657 4.874116 56 Au 14.917340 13.994842 7.147099 57 Au 13.267744 13.299467 10.280229 58 S 15.423250 13.724675 9.433290 59 Au 5.864845 12.147048 3.751014 60 S 3.685382 11.858308 4.594773 61 Au 4.075723 12.264523 6.883369 62 Au 5.380531 11.197933 10.082684 63 S 3.972303 12.848280 9.163433 64 Au 9.998144 9.997576 7.000775 65 C 3.667521 8.363465 3.246613 66 C 7.123828 3.081787 4.138770 67 C 2.551344 8.484127 9.577054 68 C 7.003416 4.034593 10.508118 69 C 2.264973 12.403668 9.669994 70 C 2.708475 13.305111 4.028221 71 C 7.982381 11.092664 1.427241 72 C 7.580190 10.585979 12.499046 73 C 6.262834 15.463397 10.599058 74 C 12.369296 17.106808 9.869094 75 C 11.845543 16.418807 3.501545 76 C 5.513520 16.050152 4.237542 77 C 12.081913 11.376172 1.510211 78 C 16.575739 14.724987 4.365139 79 C 15.882660 15.409253 9.999855 80 C 11.581705 11.615096 12.590708 81 C 16.553841 10.402717 10.700330 82 C 14.917078 4.305655 9.780998 83 C 14.714570 5.311206 3.462259 84 C 17.522574 10.960590 4.396136 85 C 10.246993 7.676269 1.446922 86 C 10.856324 2.009532 4.121217 87 C 11.644124 2.117236 9.786909 88 C 10.502162 7.646126 12.534015 89 H 3.163666 7.588581 2.653715 90 H 3.433008 9.358205 2.847781 91 H 3.350926 8.306861 4.294933 92 H 6.260899 2.784514 3.527212 93 H 7.545818 2.197882 4.633509 94 H 7.883404 3.563475 3.509482 95 H 3.144625 9.122496 10.244412 96 H 2.074888 7.677919 10.151251 97 H 1.780889 9.079786 9.070658 98 H 7.928720 3.583988 10.888193 99 H 6.880855 3.772728 9.449990 100 H 6.141884 3.678531 11.089527 101 H 2.215666 12.464246 10.764904 102 H 1.989087 11.397828 9.338155 103 H 1.591183 13.146580 9.223759 104 H 1.696995 13.194185 4.440219 105 H 2.669745 13.270852 2.931988 106 H 3.148022 14.251256 4.359406 107 H 7.625409 10.125729 1.803530 108 H 9.019028 11.004105 1.078574 109 H 7.344281 11.436958 0.602140 110 H 8.008770 11.525510 12.127985 111 H 8.370925 9.941180 12.904958 112 H 6.837414 10.793929 13.280296 113 H 6.375826 16.374691 11.202293 114 H 5.407275 14.876251 10.955185 115 H 6.110781 15.724520 9.544501 116 H 11.888051 17.890524 10.469815 117 H 13.278017 17.506951 9.400982 118 H 12.617143 16.244681 10.502250 119 H 11.896775 16.697924 4.561064 120 H 11.462606 17.258815 2.905632 121 H 12.844889 16.131625 3.151979 122 H 4.532666 16.126364 4.724690 123 H 5.543720 15.172389 3.578987 124 H 5.710277 16.963105 3.658118 125 H 11.536859 10.523804 1.083097 126 H 12.716633 11.834722 0.739437 127 H 11.378635 12.118928 1.906772 128 H 16.603119 14.811926 3.271177 129 H 17.155822 13.853949 4.685982 130 H 16.983173 15.636457 4.822339 131 H 15.163513 16.163822 9.665173 132 H 16.877225 15.627346 9.588783 133 H 15.926897 15.390277 11.096239 134 H 10.623736 11.199396 12.927822 135 H 12.071191 12.139846 13.422484 136 H 12.230786 10.813944 12.216025 137 H 16.469366 11.431808 11.069334 138 H 16.865464 10.416620 9.648822 139 H 17.279018 9.841255 11.305300 140 H 14.845151 3.335091 9.272214 141 H 14.022854 4.485195 10.391526 142 H 15.812868 4.322804 10.415811 143 H 14.878784 5.080656 4.521944 144 H 15.662855 5.255658 2.911376 145 H 13.991151 4.601863 3.042240 146 H 18.077059 11.758749 4.906130 147 H 16.752156 11.392301 3.743980 148 H 18.218830 10.350443 3.804346 149 H 11.252065 7.853641 1.849959 150 H 9.811761 8.616787 1.085752 151 H 10.290536 6.949492 0.624164 152 H 9.793606 1.958108 4.378847 153 H 11.399859 1.185364 4.601205 154 H 10.983874 1.957472 3.032090 155 H 12.672710 2.388390 9.528135 156 H 11.371005 1.168384 9.307114 157 H 11.540068 2.028847 10.876375 158 H 10.650777 8.654188 12.942893 159 H 10.662708 6.900734 13.324114 160 H 9.489472 7.545584 12.124367 ---------------------------------------------------------------------- Energy is -20.872330797 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0547408 -0.0001550 0.001163 0.009779 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650597Ha -20.4681865Ha 1.54E-02 6.1m 1 Ef -18978.642906Ha -20.4604958Ha 1.20E-02 6.1m 2 Ef -18978.651305Ha -20.4688945Ha 2.42E-03 6.1m 3 Ef -18978.650694Ha -20.4682843Ha 1.15E-03 6.1m 4 Ef -18978.650611Ha -20.4682008Ha 8.01E-04 6.1m 5 Ef -18978.650576Ha -20.4681658Ha 5.42E-04 6.2m 6 Ef -18978.650575Ha -20.4681651Ha 9.01E-05 6.2m 7 Ef -18978.650594Ha -20.4681842Ha 3.90E-05 6.2m 8 Ef -18978.650598Ha -20.4681883Ha 1.73E-05 6.2m 9 Ef -18978.650600Ha -20.4681895Ha 1.06E-05 6.2m 10 Ef -18978.650601Ha -20.4681909Ha 5.00E-06 6.3m 11 Ef -18978.650602Ha -20.4681919Ha 1.94E-06 6.3m 12 Ef -18978.650602Ha -20.4681923Ha 9.13E-07 6.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16169Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11570Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.759984 18.385597 17.626936 -0.000344 0.000679 -0.000592 df S 12.768210 18.197173 21.098187 0.000076 0.000355 0.000524 df Au 17.020900 21.321500 8.765578 -0.000545 -0.000307 0.000585 df S 15.063626 23.396943 5.169953 0.000311 -0.000345 -0.000703 df Au 18.011319 24.435225 13.258446 -0.000034 -0.000183 0.000011 df Au 22.381557 27.361904 14.506043 -0.000496 -0.001000 0.000493 df Au 12.929477 25.844240 12.060710 0.000780 -0.001310 -0.000428 df Au 14.544377 15.359819 13.117113 0.000077 0.000038 0.000078 df Au 9.770202 17.677890 14.153445 0.001090 0.000054 0.000496 df Au 15.897669 10.242938 11.969711 0.000832 0.001250 -0.000409 df Au 23.245826 22.443965 13.345088 -0.000012 0.000107 -0.000088 df Au 25.705868 20.006649 17.228118 0.001307 0.000535 0.000223 df Au 21.499928 25.442706 9.477769 0.000722 0.000958 -0.000201 df Au 27.925787 20.654052 12.292835 -0.001439 -0.000205 -0.000558 df Au 13.630352 20.892541 13.149407 0.000017 -0.000098 -0.000110 df S 6.792086 14.588864 15.634114 -0.000729 0.000183 0.000014 df S 31.722708 18.695873 10.763447 0.000830 0.000423 0.000110 df Au 24.140218 16.909047 13.298587 -0.000159 -0.000003 0.000076 df Au 19.918556 21.720826 17.733542 0.000756 -0.000111 -0.000566 df S 21.155178 24.284665 21.333592 -0.000176 -0.000424 0.000707 df Au 22.018336 19.433175 8.829439 0.000048 0.000740 0.000692 df S 24.887833 20.224517 5.339202 -0.000621 0.000208 -0.001043 df Au 24.456527 11.620749 14.396843 -0.000488 0.000867 0.000463 df S 20.299928 28.303682 6.112230 0.000611 0.000718 0.000043 df S 21.205862 31.443592 16.089367 0.000383 0.000499 0.000179 df Au 19.785266 13.340602 13.204310 0.000207 0.000055 -0.000147 df S 28.552122 10.555963 16.022144 0.000292 -0.000178 -0.000065 df Au 23.319365 13.494101 9.404724 0.000266 -0.001071 -0.000273 df S 26.491767 13.217259 6.107876 0.000233 -0.000197 0.000073 df S 28.177041 18.168531 20.613209 0.000555 0.000637 0.000173 df Au 16.362198 12.328300 16.984486 -0.000162 -0.001362 0.000280 df S 13.486914 11.053000 20.307193 0.000008 -0.000768 -0.000220 df S 12.342644 7.956316 10.316777 -0.000002 -0.000830 0.000069 df S 12.792394 30.113227 10.526190 -0.000522 0.000455 0.000104 df Au 20.747860 16.457238 17.701688 -0.000421 -0.000581 -0.000429 df S 22.277954 13.988998 21.252306 -0.000448 -0.000181 0.000389 df Au 17.894327 16.053582 8.725177 0.000715 -0.000326 0.000591 df S 17.202798 13.268092 5.150974 0.000240 0.000468 -0.000930 df Au 14.401099 24.246797 17.052105 -0.001014 0.000766 0.000230 df Au 12.077454 17.870673 9.219199 -0.001107 0.000175 -0.000260 df S 10.355139 15.357907 5.809953 -0.000475 -0.000006 0.000092 df S 14.673237 27.279104 20.474550 -0.000863 0.000248 0.000097 df Au 10.176632 12.785295 17.896091 0.000647 -0.000138 0.000177 df Au 11.298855 11.698455 8.141087 0.000013 0.000605 -0.000189 df Au 17.878659 29.355263 18.194823 -0.000050 -0.000297 -0.000139 df Au 16.588087 29.218433 8.379144 0.000332 -0.000165 -0.000015 df Au 28.383515 14.401641 18.257681 -0.000130 0.000051 -0.000198 df Au 29.089429 15.902053 8.506830 -0.000559 -0.000406 -0.000324 df Au 19.517001 10.053190 7.154794 0.000108 -0.000241 0.000162 df S 21.971481 6.754904 8.869642 0.000300 -0.000083 -0.000343 df Au 20.773918 7.072483 13.145507 -0.000181 0.000093 0.000094 df Au 21.068735 10.248438 19.198605 0.000117 0.000278 0.000199 df S 19.733382 6.391175 17.418788 -0.000571 -0.000741 0.000046 df Au 26.446893 23.828770 7.416289 0.000050 0.000284 0.000173 df S 27.999518 27.593863 9.209187 0.000076 0.000508 -0.000553 df Au 28.189227 26.445981 13.506792 -0.000025 -0.000124 0.000299 df Au 25.070479 25.136792 19.424396 0.000587 0.000041 -0.000109 df S 29.145374 25.935132 17.827338 0.000276 -0.000246 0.000212 df Au 11.083802 22.958829 7.091672 -0.000615 -0.000175 0.000171 df S 6.965242 22.408432 8.681863 -0.000274 -0.000270 -0.000387 df Au 7.703953 23.176376 13.007476 0.000027 -0.000107 -0.000209 df Au 10.165643 21.155287 19.050639 0.000061 -0.000074 0.000217 df S 7.507227 24.280846 17.317983 -0.000410 0.000737 0.000337 df Au 18.893259 18.891696 13.229384 0.000109 -0.000058 -0.000035 df C 6.931660 15.806586 6.134342 0.000880 -0.000061 -0.000035 df C 13.462178 5.822594 7.822141 -0.000142 0.000430 0.000493 df C 4.820575 16.033129 18.096847 0.000435 -0.000285 -0.000574 df C 13.235305 7.624986 19.859032 0.000294 0.001294 0.000049 df C 4.279560 23.441544 18.273565 0.000644 0.000087 -0.000173 df C 5.117179 25.142170 7.612078 0.000333 -0.000523 0.000176 df C 15.084293 20.962721 2.696864 0.000078 0.000731 0.000784 df C 14.324367 20.003561 23.619676 -0.000350 -0.000453 -0.000723 df C 11.834878 29.220160 20.030881 0.000950 -0.000841 -0.000005 df C 23.375469 32.327685 18.648797 -0.000474 -0.000233 -0.000614 df C 22.385241 31.025933 6.616001 -0.000719 -0.001110 -0.000114 df C 10.417456 30.330293 8.008638 0.000445 -0.000032 0.000500 df C 22.831847 21.497371 2.854134 0.000908 -0.000546 0.001227 df C 31.323713 27.828412 8.248824 -0.000747 -0.000162 0.000186 df C 30.015715 29.119134 18.897211 -0.000193 -0.000614 -0.000171 df C 21.886336 21.949952 23.793220 -0.000309 0.000639 -0.000824 df C 31.281598 19.659029 20.221883 -0.001092 -0.000389 0.000029 df C 28.188286 8.134853 18.482058 0.000139 0.000300 -0.000277 df C 27.804600 10.036632 6.541346 -0.000362 0.000726 -0.000058 df C 33.113499 20.713099 8.308530 -0.000287 -0.000340 0.000520 df C 19.363259 14.505240 2.734192 -0.000800 -0.000305 0.001016 df C 20.517557 3.796551 7.787302 0.000209 0.000685 0.000256 df C 22.003753 3.999656 18.494820 -0.000426 0.000430 -0.000165 df C 19.847163 14.449594 23.685725 0.000729 -0.000132 -0.000802 df H 5.981622 14.340680 5.015647 -0.000208 -0.000109 -0.000030 df H 6.482055 17.685555 5.381448 0.000065 0.000217 -0.000053 df H 6.335021 15.697572 8.114907 -0.000333 -0.000089 0.000204 df H 11.832455 5.261795 6.665588 -0.000425 -0.000052 -0.000229 df H 14.260983 4.150015 8.753156 0.000095 -0.000097 0.000233 df H 14.896913 6.734319 6.633981 0.000274 0.000074 -0.000389 df H 5.942959 17.238490 19.357041 0.000025 0.000288 0.000420 df H 3.920673 14.510685 19.182766 -0.000116 -0.000456 0.000254 df H 3.363210 17.160679 17.143590 -0.000110 0.000102 -0.000124 df H 14.982798 6.768762 20.575043 0.000164 -0.000121 -0.000042 df H 13.002723 7.132792 17.860025 0.000057 -0.000412 -0.000272 df H 11.607305 6.952826 20.956045 -0.000267 -0.000080 0.000053 df H 4.183761 23.553923 20.342646 0.000183 -0.000135 0.000212 df H 3.762551 21.540231 17.646827 -0.000410 -0.000391 0.000028 df H 3.001616 24.841708 17.431049 0.000041 0.000374 -0.000102 df H 3.204676 24.937977 8.389720 -0.000306 -0.000214 0.000112 df H 5.043116 25.080856 5.540331 0.000111 -0.000086 -0.000193 df H 5.950650 26.927777 8.238228 -0.000046 0.000507 0.000001 df H 14.410399 19.136479 3.409252 -0.000143 -0.000694 -0.000063 df H 17.042305 20.792615 2.035327 0.000507 0.000047 0.000022 df H 13.878270 21.610688 1.137218 -0.000196 0.000304 -0.000493 df H 15.132682 21.778818 22.917790 0.000351 0.000628 0.000123 df H 15.820136 18.788908 24.390206 0.000438 -0.000535 0.000192 df H 12.921506 20.398037 25.096128 -0.000192 0.000042 0.000219 df H 12.049179 30.942524 21.168224 0.000066 0.000286 0.000178 df H 10.214788 28.114186 20.702648 -0.000103 -0.000139 -0.000106 df H 11.549945 29.712383 18.038354 -0.000267 0.000335 -0.000270 df H 22.465891 33.807049 19.784904 -0.000254 0.000356 0.000193 df H 25.095070 33.084990 17.768516 0.000184 0.000016 -0.000181 df H 23.842621 30.697890 19.844103 0.000167 -0.000208 0.000447 df H 22.479795 31.552510 8.617449 0.000242 0.000253 0.000270 df H 21.660777 32.612581 5.491421 -0.000092 0.000307 -0.000117 df H 24.276092 30.488056 5.957314 0.000108 -0.000202 -0.000083 df H 8.561306 30.473854 8.925310 -0.000105 0.000039 0.000231 df H 10.476277 28.671486 6.764966 -0.000051 -0.000240 -0.000360 df H 10.789388 32.054579 6.913021 0.000291 0.000483 -0.000234 df H 21.799750 19.889631 2.044223 -0.000295 -0.000722 -0.000160 df H 24.030006 22.364696 1.397923 0.000334 0.000215 -0.000443 df H 21.503588 22.901116 3.603162 -0.000497 0.000420 0.000004 df H 31.378004 27.990997 6.181389 -0.000181 -0.000111 -0.000185 df H 32.416406 26.181145 8.855518 0.000484 -0.000385 -0.000022 df H 32.098425 29.549377 9.111639 -0.000067 0.000316 0.000206 df H 28.654917 30.542244 18.264493 -0.000310 0.000551 -0.000068 df H 31.894828 29.536336 18.121663 0.000363 -0.000119 -0.000185 df H 30.098722 29.086368 20.969372 -0.000124 -0.000161 0.000260 df H 20.077833 21.161997 24.432803 -0.000470 -0.000086 0.000024 df H 22.812262 22.939227 25.365594 0.000045 0.000329 0.000391 df H 23.112278 20.436944 23.083943 0.000296 -0.000578 0.000063 df H 31.126751 21.604957 20.918023 -0.000165 0.000148 -0.000025 df H 31.868843 19.683678 18.235246 0.000329 0.000123 -0.000321 df H 32.651606 18.597158 21.363172 0.000206 -0.000177 0.000173 df H 28.051683 6.297925 17.525167 0.000128 -0.000262 -0.000286 df H 26.499615 8.476121 19.636389 -0.000216 0.000050 0.000361 df H 29.881213 8.168923 19.681314 0.000160 0.000132 0.000245 df H 28.115118 9.603926 8.543583 0.000296 -0.000291 0.000292 df H 29.597332 9.933317 5.502567 0.000167 -0.000084 -0.000045 df H 26.441321 8.690872 5.748788 -0.000222 -0.000047 -0.000030 df H 34.163037 22.223354 9.268404 0.000005 0.000188 0.000201 df H 31.656920 21.528089 7.077136 -0.000184 0.000199 -0.000407 df H 34.427801 19.560284 7.189227 0.000354 -0.000305 -0.000238 df H 21.261424 14.839761 3.496785 0.000642 0.000332 -0.000044 df H 18.544067 16.283439 2.049797 -0.000218 0.000414 -0.000130 df H 19.447481 13.133446 1.178856 -0.000122 -0.000312 -0.000385 df H 18.510262 3.702971 8.275823 -0.000775 -0.000332 -0.000040 df H 21.541320 2.235814 8.693255 0.000213 -0.000154 0.000283 df H 20.755097 3.695561 5.728661 0.000095 0.000201 -0.000311 df H 23.945986 4.514077 18.004482 0.000526 0.000101 0.000062 df H 21.490928 2.204445 17.590076 -0.000256 -0.000113 -0.000271 df H 21.811027 3.831834 20.554123 -0.000242 0.000022 0.000367 df H 20.123504 16.353866 24.461464 0.000263 0.000600 0.000227 df H 20.149054 13.041037 25.178799 0.000015 -0.000211 0.000213 df H 17.934779 14.257808 22.910688 -0.000656 0.000009 0.000113 df binding energy -20.8724612Ha -567.96881eV -13097.929kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6613289Ha Electrostatic = -1.4897624Ha Exchange-correlation = 7.3769767Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4042689Ha ===================== Total DFT-D energy = -18979.0548712Ha Total Energy Binding E Time Iter Ef -18979.054871Ha -20.8724612Ha 6.4m 14 Df binding energy extrapolated to T=0K -20.8724612 Ha -567.96881 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 8.339825 9.729239 9.327773 2 S 6.756646 9.629529 11.164680 3 Au 9.007072 11.282852 4.638544 4 S 7.971327 12.381129 2.735822 5 Au 9.531179 12.930564 7.016068 6 Au 11.843810 14.479296 7.676267 7 Au 6.841984 13.676183 6.382253 8 Au 7.696553 8.128066 6.941277 9 Au 5.170168 9.354736 7.489680 10 Au 8.412684 5.420329 6.334099 11 Au 12.301161 11.876835 7.061917 12 Au 13.602960 10.587063 9.116728 13 Au 11.377272 13.463700 5.015419 14 Au 14.777690 10.929654 6.505088 15 Au 7.212872 11.055857 6.958367 16 S 3.594217 7.720094 8.273217 17 S 16.786934 9.893430 5.695771 18 Au 12.774453 8.947882 7.037309 19 Au 10.540446 11.494166 9.384186 20 S 11.194838 12.850891 11.289250 21 Au 11.651602 10.283594 4.672338 22 S 13.170074 10.702354 2.825384 23 Au 12.941837 6.149436 7.618481 24 S 10.742259 14.977664 3.234453 25 S 11.221659 16.639232 8.514126 26 Au 10.469912 7.059543 6.987420 27 S 15.109132 5.585975 8.478553 28 Au 12.340076 7.140771 4.976766 29 S 14.018839 6.994272 3.232149 30 S 14.910648 9.614372 10.908041 31 Au 8.658502 6.523855 8.987803 32 S 7.136967 5.848996 10.746104 33 S 6.531446 4.210301 5.459403 34 S 6.769443 15.935234 5.570220 35 Au 10.979295 8.708795 9.367330 36 S 11.788985 7.402659 11.246236 37 Au 9.469270 8.495190 4.617165 38 S 9.103329 7.021172 2.725778 39 Au 7.620733 12.830853 9.023585 40 Au 6.391113 9.456753 4.878590 41 S 5.479704 8.127054 3.074495 42 S 7.764743 14.435480 10.834665 43 Au 5.385242 6.765687 9.470203 44 Au 5.979096 6.190556 4.308078 45 Au 9.460979 15.534136 9.628285 46 Au 8.778038 15.461729 4.434052 47 Au 15.019909 7.621020 9.661549 48 Au 15.393463 8.415004 4.501620 49 Au 10.327952 5.319919 3.786154 50 S 11.626807 3.574541 4.693612 51 Au 10.993084 3.742597 6.956303 52 Au 11.149094 5.423240 10.159464 53 S 10.442456 3.382064 9.217626 54 Au 13.995093 12.609642 3.924531 55 S 14.816707 14.602044 4.873292 56 Au 14.917097 13.994611 7.147486 57 Au 13.266726 13.301817 10.278948 58 S 15.423068 13.724281 9.433821 59 Au 5.865296 12.149289 3.752751 60 S 3.685847 11.858031 4.594244 61 Au 4.076756 12.264410 6.883260 62 Au 5.379426 11.194896 10.081164 63 S 3.972653 12.848870 9.164282 64 Au 9.997882 9.997055 7.000689 65 C 3.668077 8.364485 3.246154 66 C 7.123878 3.081184 4.139299 67 C 2.550939 8.484366 9.576439 68 C 7.003822 4.034969 10.508947 69 C 2.264646 12.404731 9.669954 70 C 2.707895 13.304663 4.028138 71 C 7.982264 11.092994 1.427119 72 C 7.580129 10.585428 12.498994 73 C 6.262748 15.462643 10.599886 74 C 12.369765 17.107074 9.868518 75 C 11.845760 16.418217 3.501037 76 C 5.512680 16.050100 4.237989 77 C 12.082093 11.375919 1.510343 78 C 16.575795 14.726161 4.365090 79 C 15.883632 15.409182 9.999973 80 C 11.581750 11.615414 12.590830 81 C 16.553509 10.403110 10.700960 82 C 14.916598 4.304779 9.780284 83 C 14.713561 5.311157 3.461531 84 C 17.522909 10.960900 4.396685 85 C 10.246595 7.675842 1.446872 86 C 10.857423 2.009048 4.120863 87 C 11.643884 2.116527 9.787037 88 C 10.502666 7.646396 12.533946 89 H 3.165338 7.588761 2.654166 90 H 3.430156 9.358793 2.847740 91 H 3.352349 8.306798 4.294224 92 H 6.261465 2.784422 3.527278 93 H 7.546587 2.196093 4.631971 94 H 7.883107 3.563648 3.510551 95 H 3.144878 9.122216 10.243305 96 H 2.074731 7.678724 10.151083 97 H 1.779734 9.081040 9.071997 98 H 7.928555 3.581875 10.887844 99 H 6.880745 3.774511 9.451118 100 H 6.142321 3.679277 11.089462 101 H 2.213951 12.464199 10.764864 102 H 1.991056 11.398599 9.338299 103 H 1.588387 13.145666 9.224114 104 H 1.695841 13.196609 4.439649 105 H 2.668702 13.272217 2.931817 106 H 3.148948 14.249566 4.359483 107 H 7.625655 10.126589 1.804098 108 H 9.018399 11.002978 1.077048 109 H 7.344064 11.435884 0.601790 110 H 8.007871 11.524854 12.127572 111 H 8.371655 9.942662 12.906741 112 H 6.837766 10.794176 13.280299 113 H 6.376151 16.374079 11.201742 114 H 5.405433 14.877386 10.955370 115 H 6.111968 15.723116 9.545486 116 H 11.888438 17.889920 10.469720 117 H 13.279739 17.507823 9.402694 118 H 12.616972 16.244624 10.501047 119 H 11.895795 16.696869 4.560157 120 H 11.462390 17.257835 2.905935 121 H 12.846354 16.133585 3.152475 122 H 4.530448 16.126069 4.723071 123 H 5.543807 15.172297 3.579866 124 H 5.709498 16.962553 3.658213 125 H 11.535931 10.525140 1.081756 126 H 12.716132 11.834888 0.739749 127 H 11.379209 12.118749 1.906711 128 H 16.604525 14.812198 3.271050 129 H 17.154023 13.854465 4.686138 130 H 16.985755 15.636857 4.821672 131 H 15.163529 16.162259 9.665154 132 H 16.878016 15.629956 9.589571 133 H 15.927558 15.391843 11.096514 134 H 10.624732 11.198447 12.929283 135 H 12.071729 12.138916 13.422894 136 H 12.230491 10.814765 12.215496 137 H 16.471567 11.432851 11.069341 138 H 16.864266 10.416154 9.649677 139 H 17.278486 9.841192 11.304904 140 H 14.844312 3.332719 9.273919 141 H 14.022992 4.485370 10.391130 142 H 15.812457 4.322808 10.414903 143 H 14.877880 5.082179 4.521069 144 H 15.662234 5.256485 2.911833 145 H 13.992145 4.599011 3.042127 146 H 18.078301 11.760093 4.904628 147 H 16.752120 11.392174 3.745059 148 H 18.218408 10.350856 3.804375 149 H 11.251061 7.852864 1.850419 150 H 9.813097 8.616825 1.084706 151 H 10.291164 6.949920 0.623824 152 H 9.795209 1.959528 4.379377 153 H 11.399176 1.183142 4.600272 154 H 10.983124 1.955606 3.031477 155 H 12.671670 2.388747 9.527562 156 H 11.372509 1.166542 9.308268 157 H 11.541898 2.027719 10.876774 158 H 10.648900 8.654093 12.944449 159 H 10.662420 6.901020 13.324047 160 H 9.490676 7.544907 12.123814 ---------------------------------------------------------------------- Energy is -20.872461173 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0548712 -0.0001304 0.001294 0.008820 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650642Ha -20.4682322Ha 1.54E-02 6.5m 1 Ef -18978.643020Ha -20.4606099Ha 1.20E-02 6.5m 2 Ef -18978.651395Ha -20.4689853Ha 2.42E-03 6.5m 3 Ef -18978.650777Ha -20.4683674Ha 1.15E-03 6.5m 4 Ef -18978.650694Ha -20.4682842Ha 7.99E-04 6.6m 5 Ef -18978.650659Ha -20.4682491Ha 5.35E-04 6.6m 6 Ef -18978.650660Ha -20.4682495Ha 9.06E-05 6.6m 7 Ef -18978.650679Ha -20.4682689Ha 3.88E-05 6.6m 8 Ef -18978.650683Ha -20.4682730Ha 1.73E-05 6.6m 9 Ef -18978.650684Ha -20.4682741Ha 1.06E-05 6.7m 10 Ef -18978.650685Ha -20.4682754Ha 5.22E-06 6.7m 11 Ef -18978.650686Ha -20.4682764Ha 1.96E-06 6.7m 12 Ef -18978.650687Ha -20.4682769Ha 9.22E-07 6.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16171Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11579Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.760715 18.378002 17.627306 -0.000301 0.000571 -0.000720 df S 12.766135 18.195105 21.098900 -0.000241 0.000381 0.000376 df Au 17.026509 21.328846 8.766458 -0.000418 -0.000103 0.000729 df S 15.063793 23.399312 5.169465 0.000184 -0.000162 -0.000469 df Au 18.012769 24.432031 13.257712 0.000008 -0.000348 -0.000026 df Au 22.380433 27.361048 14.504934 -0.000478 -0.001138 0.000461 df Au 12.931210 25.843791 12.061594 0.000803 -0.001432 -0.000383 df Au 14.546764 15.363621 13.115932 0.000174 0.000234 -0.000007 df Au 9.770040 17.677710 14.151916 0.001134 0.000123 0.000467 df Au 15.896387 10.245435 11.970709 0.000937 0.001346 -0.000363 df Au 23.245346 22.443473 13.345690 0.000035 0.000153 -0.000073 df Au 25.703256 20.004719 17.230824 0.001250 0.000507 0.000254 df Au 21.500379 25.440626 9.474954 0.000722 0.000916 -0.000250 df Au 27.924546 20.654075 12.294054 -0.001555 -0.000137 -0.000533 df Au 13.630236 20.892898 13.150109 -0.000014 -0.000063 -0.000110 df S 6.792245 14.587189 15.633863 -0.000518 -0.000037 0.000003 df S 31.721819 18.694384 10.763263 0.000662 0.000114 0.000093 df Au 24.136646 16.910940 13.297094 -0.000341 0.000064 0.000011 df Au 19.910963 21.724527 17.733765 0.000624 -0.000035 -0.000658 df S 21.154357 24.286526 21.334159 -0.000107 -0.000236 0.000501 df Au 22.019029 19.424356 8.828644 -0.000005 0.000549 0.000828 df S 24.889765 20.223736 5.338739 -0.000302 0.000265 -0.000842 df Au 24.456006 11.621180 14.395471 -0.000635 0.000871 0.000404 df S 20.298680 28.304575 6.111041 0.000271 0.000805 0.000087 df S 21.204218 31.444107 16.089314 0.000034 0.000435 0.000188 df Au 19.784997 13.339992 13.205599 0.000238 -0.000027 -0.000111 df S 28.552424 10.557009 16.022423 0.000412 0.000152 0.000014 df Au 23.319161 13.495241 9.403660 0.000299 -0.001029 -0.000266 df S 26.493281 13.218104 6.106966 0.000525 0.000053 0.000174 df S 28.178107 18.166170 20.614590 0.000549 0.000275 0.000124 df Au 16.359960 12.330387 16.986804 -0.000192 -0.001353 0.000328 df S 13.483853 11.053272 20.309428 -0.000323 -0.000607 -0.000261 df S 12.340994 7.957448 10.316264 -0.000195 -0.000525 0.000029 df S 12.793447 30.113422 10.525879 -0.000216 0.000448 0.000131 df Au 20.754687 16.461134 17.700973 -0.000313 -0.000506 -0.000579 df S 22.280207 13.988484 21.253346 -0.000351 -0.000439 0.000252 df Au 17.886649 16.055168 8.724897 0.000600 -0.000282 0.000703 df S 17.201268 13.266053 5.150332 0.000143 0.000239 -0.000761 df Au 14.402981 24.247759 17.053471 -0.000990 0.000780 0.000215 df Au 12.078832 17.871131 9.217495 -0.001068 0.000152 -0.000229 df S 10.355151 15.355817 5.809276 -0.000421 -0.000443 0.000172 df S 14.674862 27.281252 20.476302 -0.000565 0.000434 0.000059 df Au 10.175362 12.783613 17.896727 0.000729 -0.000179 0.000183 df Au 11.296449 11.697543 8.139808 -0.000011 0.000668 -0.000212 df Au 17.877734 29.358072 18.195848 -0.000080 -0.000303 -0.000150 df Au 16.588205 29.219507 8.377740 0.000393 -0.000198 -0.000040 df Au 28.385406 14.400977 18.258692 -0.000135 0.000076 -0.000207 df Au 29.090689 15.900089 8.506298 -0.000618 -0.000497 -0.000337 df Au 19.515486 10.052399 7.156342 0.000044 -0.000292 0.000227 df S 21.972901 6.755174 8.869179 0.000292 0.000170 -0.000239 df Au 20.774688 7.073260 13.144843 -0.000198 0.000128 0.000073 df Au 21.072715 10.249009 19.198392 0.000267 0.000303 0.000225 df S 19.734487 6.392634 17.418357 -0.000614 -0.000476 -0.000085 df Au 26.449989 23.826338 7.416921 0.000151 0.000202 0.000198 df S 27.999061 27.593635 9.208680 -0.000118 0.000378 -0.000541 df Au 28.188913 26.445803 13.507005 -0.000040 -0.000150 0.000342 df Au 25.068212 25.140255 19.422593 0.000565 0.000169 -0.000174 df S 29.144594 25.934948 17.827824 0.000079 -0.000397 0.000171 df Au 11.085258 22.962414 7.094068 -0.000630 -0.000076 0.000264 df S 6.966417 22.408514 8.681617 -0.000036 -0.000325 -0.000360 df Au 7.705450 23.176351 13.007584 0.000079 -0.000132 -0.000232 df Au 10.163948 21.150813 19.048074 -0.000023 -0.000220 0.000141 df S 7.508269 24.280596 17.318809 -0.000150 0.000655 0.000345 df Au 18.892709 18.890997 13.229294 0.000104 -0.000127 -0.000042 df C 6.931548 15.808235 6.133620 0.000543 0.000032 0.000030 df C 13.462452 5.821199 7.822525 -0.000130 0.000206 0.000175 df C 4.819487 16.033850 18.096424 0.000212 -0.000210 -0.000208 df C 13.235724 7.624126 19.860285 0.000110 0.000779 0.000003 df C 4.278413 23.443094 18.273744 0.000328 0.000122 -0.000163 df C 5.115937 25.141983 7.611706 0.000142 -0.000320 0.000170 df C 15.084116 20.962518 2.695878 -0.000037 0.000320 0.000354 df C 14.324519 20.003162 23.620384 0.000013 -0.000251 -0.000405 df C 11.833634 29.219828 20.032189 0.000608 -0.000433 0.000001 df C 23.376751 32.328335 18.648480 -0.000297 -0.000102 -0.000243 df C 22.386459 31.026167 6.615313 -0.000499 -0.000599 -0.000043 df C 10.415652 30.330215 8.008897 0.000270 0.000059 0.000172 df C 22.831165 21.497585 2.853057 0.000456 -0.000367 0.000625 df C 31.324543 27.830435 8.248463 -0.000384 -0.000085 0.000211 df C 30.017445 29.119603 18.897651 -0.000104 -0.000312 -0.000195 df C 21.886659 21.949799 23.794288 -0.000115 0.000302 -0.000435 df C 31.282230 19.660150 20.222867 -0.000603 -0.000279 -0.000017 df C 28.187467 8.133237 18.481250 -0.000012 0.000063 -0.000178 df C 27.803432 10.035743 6.540206 -0.000277 0.000462 0.000029 df C 33.114309 20.713976 8.308917 -0.000102 -0.000206 0.000179 df C 19.363406 14.504953 2.733022 -0.000357 -0.000181 0.000536 df C 20.519136 3.795084 7.786442 0.000027 0.000384 0.000180 df C 22.003765 3.998117 18.495190 -0.000228 0.000204 -0.000088 df C 19.847222 14.450054 23.686508 0.000352 0.000089 -0.000480 df H 5.984364 14.341031 5.016317 0.000094 0.000111 0.000159 df H 6.477623 17.686209 5.381441 -0.000131 0.000147 0.000007 df H 6.337581 15.697594 8.113680 -0.000145 -0.000097 -0.000157 df H 11.833769 5.261681 6.665894 -0.000123 0.000053 -0.000018 df H 14.262026 4.147407 8.750521 0.000127 -0.000166 0.000038 df H 14.896164 6.734530 6.636040 0.000036 -0.000029 -0.000170 df H 5.943377 17.237745 19.354896 -0.000138 0.000068 0.000170 df H 3.920518 14.512413 19.182266 0.000050 -0.000161 0.000045 df H 3.361580 17.162450 17.145772 -0.000129 0.000114 0.000068 df H 14.982361 6.765684 20.574596 0.000024 -0.000227 -0.000129 df H 13.002441 7.136003 17.861943 0.000109 -0.000202 0.000194 df H 11.608164 6.953971 20.955973 0.000160 0.000210 -0.000233 df H 4.180909 23.554035 20.342359 0.000093 -0.000188 0.000048 df H 3.766046 21.541840 17.646970 -0.000214 -0.000040 0.000128 df H 2.997262 24.839874 17.431682 -0.000043 0.000171 0.000040 df H 3.203262 24.941939 8.388751 -0.000219 -0.000016 -0.000023 df H 5.041381 25.083053 5.540292 0.000053 0.000020 -0.000060 df H 5.952154 26.924663 8.238395 -0.000146 0.000058 -0.000098 df H 14.410890 19.138545 3.410256 0.000019 -0.000244 -0.000243 df H 17.040751 20.790830 2.032947 0.000250 -0.000022 0.000008 df H 13.878082 21.608689 1.137215 0.000089 0.000114 -0.000213 df H 15.130933 21.777116 22.916940 0.000167 0.000236 0.000290 df H 15.820777 18.791796 24.392704 0.000265 -0.000229 0.000209 df H 12.922240 20.398380 25.095918 0.000045 -0.000013 0.000015 df H 12.049591 30.941390 21.167261 0.000093 -0.000207 -0.000125 df H 10.212093 28.116080 20.703101 -0.000140 0.000026 -0.000184 df H 11.552085 29.709855 18.040079 -0.000111 0.000178 0.000155 df H 22.466762 33.805762 19.784604 -0.000089 0.000065 -0.000040 df H 25.097464 33.086310 17.771342 0.000221 0.000035 0.000028 df H 23.842163 30.697981 19.841773 0.000066 0.000061 0.000209 df H 22.477982 31.550635 8.615872 0.000168 0.000061 -0.000213 df H 21.660515 32.610856 5.491945 0.000031 -0.000170 0.000169 df H 24.278221 30.491307 5.958156 0.000059 -0.000028 -0.000003 df H 8.558068 30.473368 8.922562 -0.000184 0.000044 0.000045 df H 10.476481 28.671580 6.766692 -0.000030 0.000012 -0.000131 df H 10.787830 32.053207 6.913397 0.000217 0.000191 -0.000046 df H 21.798623 19.892480 2.042307 -0.000117 -0.000261 -0.000063 df H 24.028899 22.364756 1.398823 -0.000004 -0.000030 -0.000038 df H 21.505002 22.900401 3.603124 -0.000171 0.000076 -0.000213 df H 31.380389 27.991567 6.181403 -0.000106 -0.000132 -0.000039 df H 32.413125 26.182332 8.855837 0.000160 -0.000060 -0.000123 df H 32.102476 29.549646 9.110405 0.000021 0.000123 0.000050 df H 28.655266 30.539258 18.264507 -0.000051 0.000163 0.000040 df H 31.895615 29.540479 18.123065 0.000226 0.000028 -0.000038 df H 30.099895 29.088969 20.969483 -0.000108 -0.000059 0.000125 df H 20.079901 21.160622 24.435021 -0.000204 -0.000066 0.000043 df H 22.813109 22.937433 25.365806 -0.000133 0.000081 0.000136 df H 23.111554 20.438834 23.083005 0.000003 -0.000224 0.000223 df H 31.130324 21.606381 20.918087 0.000008 0.000120 -0.000086 df H 31.866647 19.682796 18.236825 0.000126 0.000066 0.000113 df H 32.650657 18.597214 21.362421 -0.000165 0.000020 -0.000092 df H 28.050229 6.294629 17.528093 0.000118 -0.000325 -0.000059 df H 26.500015 8.476323 19.635358 0.000004 0.000028 0.000194 df H 29.880406 8.168733 19.679629 0.000043 0.000167 0.000116 df H 28.113367 9.606593 8.541995 0.000213 -0.000117 -0.000098 df H 29.596247 9.934668 5.503270 -0.000125 0.000018 0.000118 df H 26.443100 8.686584 5.748639 -0.000083 -0.000206 0.000033 df H 34.164931 22.225155 9.265870 0.000049 0.000246 0.000006 df H 31.657030 21.527675 7.079223 0.000035 0.000045 -0.000168 df H 34.426776 19.561245 7.189496 0.000119 -0.000085 -0.000036 df H 21.259237 14.838161 3.497602 0.000117 0.000233 -0.000227 df H 18.546353 16.283041 2.048340 -0.000011 0.000190 -0.000119 df H 19.448625 13.134386 1.178701 -0.000113 0.000053 -0.000028 df H 18.513557 3.705556 8.276717 -0.000280 -0.000227 -0.000122 df H 21.540029 2.232585 8.691493 0.000030 -0.000141 0.000139 df H 20.753831 3.692452 5.728066 0.000009 0.000095 -0.000147 df H 23.943839 4.514494 18.003495 0.000096 0.000073 0.000136 df H 21.493546 2.201745 17.592145 -0.000083 -0.000100 -0.000120 df H 21.814132 3.830088 20.554298 -0.000117 -0.000059 0.000214 df H 20.120309 16.353075 24.463577 0.000098 0.000242 0.000205 df H 20.148601 13.041683 25.178494 -0.000040 0.000031 -0.000022 df H 17.937318 14.256769 22.909633 -0.000178 0.000041 0.000282 df binding energy -20.8725497Ha -567.97122eV -13097.984kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6738423Ha Electrostatic = -1.4786519Ha Exchange-correlation = 7.3782950Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4042728Ha ===================== Total DFT-D energy = -18979.0549597Ha Total Energy Binding E Time Iter Ef -18979.054960Ha -20.8725497Ha 6.8m 14 Df binding energy extrapolated to T=0K -20.8725497 Ha -567.97122 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 8.340211 9.725220 9.327968 2 S 6.755548 9.628435 11.165057 3 Au 9.010041 11.286739 4.639010 4 S 7.971416 12.382383 2.735563 5 Au 9.531947 12.928874 7.015679 6 Au 11.843215 14.478843 7.675680 7 Au 6.842902 13.675945 6.382721 8 Au 7.697816 8.130078 6.940652 9 Au 5.170083 9.354641 7.488871 10 Au 8.412006 5.421651 6.334626 11 Au 12.300908 11.876575 7.062235 12 Au 13.601577 10.586041 9.118159 13 Au 11.377511 13.462600 5.013930 14 Au 14.777033 10.929666 6.505733 15 Au 7.212810 11.056046 6.958738 16 S 3.594301 7.719208 8.273084 17 S 16.786464 9.892642 5.695673 18 Au 12.772563 8.948884 7.036519 19 Au 10.536428 11.496124 9.384304 20 S 11.194404 12.851876 11.289551 21 Au 11.651968 10.278926 4.671917 22 S 13.171096 10.701940 2.825139 23 Au 12.941561 6.149664 7.617755 24 S 10.741599 14.978136 3.233824 25 S 11.220789 16.639505 8.514098 26 Au 10.469769 7.059220 6.988102 27 S 15.109292 5.586529 8.478701 28 Au 12.339968 7.141374 4.976202 29 S 14.019640 6.994719 3.231667 30 S 14.911212 9.613123 10.908771 31 Au 8.657318 6.524960 8.989029 32 S 7.135348 5.849139 10.747287 33 S 6.530573 4.210900 5.459132 34 S 6.770000 15.935337 5.570055 35 Au 10.982907 8.710857 9.366951 36 S 11.790178 7.402387 11.246786 37 Au 9.465207 8.496029 4.617017 38 S 9.102519 7.020093 2.725438 39 Au 7.621729 12.831361 9.024308 40 Au 6.391843 9.456995 4.877688 41 S 5.479710 8.125948 3.074137 42 S 7.765602 14.436617 10.835592 43 Au 5.384569 6.764797 9.470540 44 Au 5.977823 6.190073 4.307401 45 Au 9.460490 15.535623 9.628828 46 Au 8.778100 15.462297 4.433309 47 Au 15.020910 7.620669 9.662084 48 Au 15.394130 8.413965 4.501339 49 Au 10.327151 5.319501 3.786973 50 S 11.627559 3.574684 4.693367 51 Au 10.993491 3.743008 6.955951 52 Au 11.151201 5.423542 10.159351 53 S 10.443041 3.382836 9.217397 54 Au 13.996731 12.608355 3.924866 55 S 14.816465 14.601923 4.873024 56 Au 14.916930 13.994516 7.147599 57 Au 13.265527 13.303650 10.277994 58 S 15.422655 13.724184 9.434078 59 Au 5.866066 12.151186 3.754019 60 S 3.686469 11.858075 4.594114 61 Au 4.077548 12.264397 6.883317 62 Au 5.378530 11.192528 10.079807 63 S 3.973205 12.848738 9.164719 64 Au 9.997591 9.996685 7.000641 65 C 3.668017 8.365358 3.245772 66 C 7.124023 3.080446 4.139502 67 C 2.550362 8.484748 9.576215 68 C 7.004043 4.034514 10.509610 69 C 2.264039 12.405551 9.670049 70 C 2.707237 13.304564 4.027941 71 C 7.982171 11.092887 1.426597 72 C 7.580209 10.585217 12.499369 73 C 6.262090 15.462467 10.600578 74 C 12.370444 17.107418 9.868350 75 C 11.846404 16.418341 3.500673 76 C 5.511726 16.050059 4.238126 77 C 12.081732 11.376032 1.509773 78 C 16.576234 14.727232 4.364899 79 C 15.884548 15.409431 10.000206 80 C 11.581921 11.615334 12.591395 81 C 16.553843 10.403703 10.701480 82 C 14.916165 4.303924 9.779856 83 C 14.712943 5.310686 3.460928 84 C 17.523338 10.961364 4.396889 85 C 10.246673 7.675690 1.446253 86 C 10.858259 2.008272 4.120408 87 C 11.643891 2.115712 9.787233 88 C 10.502698 7.646639 12.534360 89 H 3.166789 7.588947 2.654521 90 H 3.427811 9.359139 2.847736 91 H 3.353703 8.306809 4.293575 92 H 6.262161 2.784362 3.527439 93 H 7.547139 2.194713 4.630576 94 H 7.882710 3.563760 3.511641 95 H 3.145100 9.121822 10.242170 96 H 2.074649 7.679638 10.150818 97 H 1.778871 9.081978 9.073152 98 H 7.928324 3.580246 10.887607 99 H 6.880595 3.776210 9.452133 100 H 6.142776 3.679883 11.089423 101 H 2.212442 12.464259 10.764713 102 H 1.992906 11.399451 9.338374 103 H 1.586083 13.144695 9.224449 104 H 1.695093 13.198706 4.439136 105 H 2.667784 13.273380 2.931796 106 H 3.149745 14.247918 4.359571 107 H 7.625915 10.127682 1.804630 108 H 9.017577 11.002033 1.075789 109 H 7.343965 11.434826 0.601788 110 H 8.006945 11.523953 12.127122 111 H 8.371994 9.944190 12.908063 112 H 6.838155 10.794358 13.280188 113 H 6.376369 16.373479 11.201232 114 H 5.404007 14.878389 10.955609 115 H 6.113100 15.721778 9.546399 116 H 11.888898 17.889239 10.469562 117 H 13.281006 17.508521 9.404189 118 H 12.616730 16.244672 10.499814 119 H 11.894836 16.695877 4.559323 120 H 11.462251 17.256922 2.906212 121 H 12.847482 16.135305 3.152920 122 H 4.528734 16.125812 4.721616 123 H 5.543915 15.172347 3.580779 124 H 5.708674 16.961827 3.658412 125 H 11.535334 10.526647 1.080742 126 H 12.715546 11.834919 0.740225 127 H 11.379957 12.118370 1.906691 128 H 16.605787 14.812499 3.271058 129 H 17.152287 13.855094 4.686307 130 H 16.987899 15.636999 4.821019 131 H 15.163714 16.160679 9.665161 132 H 16.878433 15.632148 9.590313 133 H 15.928179 15.393220 11.096572 134 H 10.625826 11.197719 12.930456 135 H 12.072177 12.137967 13.423007 136 H 12.230108 10.815765 12.215000 137 H 16.473458 11.433605 11.069375 138 H 16.863104 10.415687 9.650512 139 H 17.277984 9.841222 11.304506 140 H 14.843542 3.330974 9.275468 141 H 14.023204 4.485477 10.390584 142 H 15.812030 4.322707 10.414011 143 H 14.876953 5.083590 4.520229 144 H 15.661660 5.257200 2.912205 145 H 13.993086 4.596742 3.042049 146 H 18.079303 11.761045 4.903287 147 H 16.752179 11.391955 3.746163 148 H 18.217865 10.351365 3.804517 149 H 11.249904 7.852016 1.850851 150 H 9.814307 8.616614 1.083935 151 H 10.291769 6.950418 0.623742 152 H 9.796953 1.960896 4.379850 153 H 11.398493 1.181433 4.599340 154 H 10.982454 1.953961 3.031162 155 H 12.670534 2.388968 9.527039 156 H 11.373895 1.165113 9.309362 157 H 11.543542 2.026795 10.876866 158 H 10.647209 8.653675 12.945568 159 H 10.662181 6.901361 13.323885 160 H 9.492020 7.544357 12.123256 ---------------------------------------------------------------------- Energy is -20.872549696 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0549597 -0.0000885 0.000842 0.004484 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650670Ha -20.4682604Ha 1.54E-02 6.9m 1 Ef -18978.643058Ha -20.4606483Ha 1.20E-02 6.9m 2 Ef -18978.651436Ha -20.4690257Ha 2.43E-03 6.9m 3 Ef -18978.650802Ha -20.4683920Ha 1.16E-03 6.9m 4 Ef -18978.650720Ha -20.4683095Ha 8.18E-04 7.0m 5 Ef -18978.650682Ha -20.4682718Ha 5.44E-04 7.0m 6 Ef -18978.650681Ha -20.4682714Ha 9.08E-05 7.0m 7 Ef -18978.650701Ha -20.4682911Ha 3.87E-05 7.0m 8 Ef -18978.650705Ha -20.4682952Ha 1.72E-05 7.1m 9 Ef -18978.650706Ha -20.4682964Ha 1.06E-05 7.1m 10 Ef -18978.650708Ha -20.4682978Ha 4.82E-06 7.1m 11 Ef -18978.650709Ha -20.4682987Ha 1.93E-06 7.1m 12 Ef -18978.650709Ha -20.4682992Ha 9.22E-07 7.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16170Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11580Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.761511 18.374020 17.628477 -0.000287 0.000515 -0.000693 df S 12.765543 18.193791 21.098655 -0.000345 0.000279 0.000166 df Au 17.029480 21.332031 8.765788 -0.000373 -0.000003 0.000693 df S 15.063565 23.400510 5.169932 0.000032 -0.000012 -0.000138 df Au 18.013359 24.431199 13.257442 0.000022 -0.000377 -0.000037 df Au 22.379908 27.361044 14.504614 -0.000491 -0.001097 0.000495 df Au 12.932141 25.844070 12.061635 0.000810 -0.001377 -0.000420 df Au 14.547497 15.364892 13.115428 0.000203 0.000275 -0.000043 df Au 9.769665 17.677531 14.151414 0.001084 0.000098 0.000497 df Au 15.895230 10.246529 11.970774 0.000889 0.001341 -0.000398 df Au 23.245121 22.443069 13.346049 0.000065 0.000158 -0.000060 df Au 25.702139 20.003631 17.232371 0.001248 0.000466 0.000333 df Au 21.500399 25.439820 9.473497 0.000702 0.000936 -0.000338 df Au 27.924252 20.653797 12.294385 -0.001522 -0.000157 -0.000573 df Au 13.630194 20.893158 13.150561 -0.000031 -0.000045 -0.000103 df S 6.793069 14.586516 15.633808 -0.000216 -0.000172 -0.000026 df S 31.720491 18.693560 10.762995 0.000375 -0.000131 0.000085 df Au 24.135642 16.911630 13.296446 -0.000371 0.000090 -0.000015 df Au 19.906885 21.726088 17.734803 0.000560 0.000002 -0.000623 df S 21.154210 24.287612 21.333688 -0.000018 -0.000043 0.000181 df Au 22.019253 19.419871 8.827155 0.000016 0.000473 0.000771 df S 24.891001 20.223118 5.339690 0.000000 0.000207 -0.000405 df Au 24.456074 11.621243 14.395040 -0.000606 0.000842 0.000421 df S 20.297709 28.303948 6.110479 -0.000013 0.000542 0.000079 df S 21.203413 31.443692 16.089106 -0.000190 0.000272 0.000097 df Au 19.784553 13.339752 13.206297 0.000209 -0.000073 -0.000082 df S 28.551999 10.557330 16.022584 0.000380 0.000288 0.000021 df Au 23.319288 13.495915 9.403003 0.000347 -0.000999 -0.000328 df S 26.493322 13.218435 6.106415 0.000474 0.000182 0.000163 df S 28.177876 18.164710 20.614946 0.000299 0.000004 0.000050 df Au 16.358686 12.331431 16.988043 -0.000224 -0.001345 0.000385 df S 13.482884 11.054191 20.310667 -0.000323 -0.000286 -0.000219 df S 12.340546 7.958715 10.315940 -0.000251 -0.000174 0.000037 df S 12.794251 30.112869 10.525520 0.000037 0.000322 0.000160 df Au 20.757955 16.463520 17.701489 -0.000262 -0.000464 -0.000579 df S 22.281585 13.988790 21.253405 -0.000179 -0.000448 0.000079 df Au 17.882598 16.056293 8.723788 0.000524 -0.000289 0.000652 df S 17.200486 13.264845 5.151116 0.000015 0.000038 -0.000393 df Au 14.403979 24.248428 17.054470 -0.000973 0.000823 0.000292 df Au 12.079469 17.871067 9.216474 -0.001062 0.000105 -0.000284 df S 10.355694 15.355399 5.808806 -0.000224 -0.000508 0.000165 df S 14.676354 27.281674 20.476909 -0.000203 0.000317 0.000007 df Au 10.173856 12.783158 17.896765 0.000585 -0.000124 0.000070 df Au 11.295469 11.696284 8.139544 0.000016 0.000492 -0.000096 df Au 17.877473 29.359655 18.196493 -0.000082 -0.000284 -0.000158 df Au 16.587719 29.220208 8.377195 0.000319 -0.000170 0.000019 df Au 28.386368 14.400575 18.259391 -0.000129 0.000124 -0.000178 df Au 29.092023 15.899937 8.506510 -0.000458 -0.000362 -0.000185 df Au 19.514814 10.052453 7.156678 -0.000036 -0.000210 0.000184 df S 21.972998 6.755111 8.869344 0.000256 0.000261 -0.000099 df Au 20.775288 7.073393 13.144469 -0.000189 0.000133 0.000031 df Au 21.074017 10.248873 19.198008 0.000236 0.000146 0.000160 df S 19.735865 6.393975 17.418240 -0.000562 -0.000212 -0.000110 df Au 26.451070 23.825058 7.416918 0.000146 0.000102 0.000144 df S 27.999037 27.592915 9.209217 -0.000239 0.000271 -0.000357 df Au 28.188852 26.445937 13.506646 -0.000063 -0.000135 0.000245 df Au 25.066516 25.141464 19.422065 0.000389 0.000177 -0.000123 df S 29.144037 25.935433 17.827760 0.000041 -0.000415 0.000114 df Au 11.086706 22.964009 7.094718 -0.000452 -0.000020 0.000211 df S 6.967071 22.409065 8.682044 0.000021 -0.000350 -0.000259 df Au 7.705952 23.176524 13.007943 0.000099 -0.000123 -0.000174 df Au 10.163299 21.149235 19.046813 -0.000110 -0.000177 0.000077 df S 7.508943 24.279477 17.318672 0.000066 0.000507 0.000245 df Au 18.892327 18.890878 13.229310 0.000095 -0.000145 -0.000026 df C 6.930780 15.808876 6.133287 0.000128 0.000109 0.000051 df C 13.462716 5.820365 7.822442 -0.000048 -0.000043 -0.000073 df C 4.818770 16.034410 18.096533 -0.000035 -0.000068 0.000093 df C 13.235714 7.622733 19.860806 0.000039 0.000160 -0.000046 df C 4.277508 23.443587 18.274026 0.000014 0.000112 -0.000076 df C 5.115239 25.142333 7.611348 -0.000054 -0.000120 0.000079 df C 15.084057 20.962023 2.695018 -0.000034 -0.000071 -0.000082 df C 14.324561 20.003316 23.621191 0.000274 -0.000031 -0.000011 df C 11.832329 29.220288 20.032751 0.000130 -0.000065 -0.000018 df C 23.377655 32.328734 18.648682 -0.000037 0.000032 0.000068 df C 22.387593 31.027084 6.615090 -0.000110 -0.000095 0.000012 df C 10.414565 30.330099 8.008775 0.000038 0.000126 -0.000076 df C 22.830299 21.498156 2.851792 -0.000050 -0.000127 -0.000014 df C 31.325399 27.831394 8.248055 -0.000038 0.000001 0.000122 df C 30.018297 29.120213 18.898072 0.000008 -0.000045 -0.000117 df C 21.886970 21.949347 23.795292 -0.000002 -0.000046 0.000005 df C 31.283307 19.660959 20.223295 -0.000099 -0.000048 -0.000038 df C 28.187118 8.132485 18.481135 -0.000057 -0.000116 -0.000049 df C 27.803319 10.034768 6.539695 -0.000149 0.000114 0.000061 df C 33.114767 20.714590 8.308831 0.000088 -0.000007 -0.000089 df C 19.363942 14.505044 2.731835 0.000038 0.000037 0.000006 df C 20.519754 3.793975 7.785847 -0.000085 0.000059 0.000061 df C 22.004078 3.997217 18.495440 -0.000070 -0.000028 0.000014 df C 19.846787 14.450130 23.687448 -0.000017 0.000208 -0.000068 df H 5.985404 14.341041 5.016390 0.000244 0.000225 0.000236 df H 6.475906 17.686304 5.381425 -0.000158 0.000034 0.000062 df H 6.338877 15.697741 8.113348 -0.000038 -0.000086 -0.000314 df H 11.834522 5.261568 6.666060 0.000067 0.000111 0.000115 df H 14.262303 4.146501 8.749354 0.000089 -0.000102 -0.000103 df H 14.895782 6.734657 6.637146 -0.000134 -0.000095 -0.000008 df H 5.943738 17.237318 19.353750 -0.000228 -0.000090 -0.000004 df H 3.920392 14.513390 19.181984 0.000153 0.000025 -0.000091 df H 3.361044 17.163051 17.146598 -0.000066 0.000049 0.000190 df H 14.982169 6.764664 20.574600 -0.000101 -0.000183 -0.000174 df H 13.002169 7.137652 17.862519 0.000129 -0.000078 0.000389 df H 11.608348 6.954175 20.956235 0.000354 0.000347 -0.000349 df H 4.179568 23.554340 20.342186 0.000058 -0.000195 -0.000095 df H 3.767825 21.542605 17.646860 -0.000073 0.000191 0.000161 df H 2.995473 24.838845 17.431902 -0.000033 0.000029 0.000135 df H 3.202962 24.943653 8.388376 -0.000083 0.000057 -0.000107 df H 5.040569 25.083965 5.540350 0.000026 0.000055 0.000078 df H 5.952970 26.923233 8.238598 -0.000192 -0.000216 -0.000135 df H 14.411075 19.139786 3.411003 0.000116 0.000072 -0.000340 df H 17.039767 20.790098 2.031915 -0.000002 -0.000036 0.000052 df H 13.877887 21.607671 1.137524 0.000282 -0.000001 0.000012 df H 15.129960 21.776036 22.916189 0.000050 -0.000044 0.000369 df H 15.820692 18.793347 24.393480 0.000066 -0.000012 0.000128 df H 12.922485 20.398543 25.095822 0.000229 -0.000067 -0.000149 df H 12.049632 30.941158 21.167007 0.000104 -0.000449 -0.000259 df H 10.211111 28.116835 20.703565 -0.000067 0.000127 -0.000231 df H 11.553157 29.708533 18.040628 -0.000013 0.000083 0.000352 df H 22.467273 33.805104 19.784523 0.000014 -0.000108 -0.000178 df H 25.098203 33.086837 17.772498 0.000120 -0.000002 0.000158 df H 23.841871 30.697949 19.840496 -0.000015 0.000234 0.000039 df H 22.476973 31.549750 8.615463 0.000119 -0.000045 -0.000422 df H 21.660379 32.610328 5.491966 0.000084 -0.000393 0.000289 df H 24.279082 30.492729 5.958505 -0.000070 0.000052 0.000054 df H 8.556919 30.473111 8.921350 -0.000101 0.000048 -0.000092 df H 10.476608 28.671621 6.767612 -0.000002 0.000193 0.000039 df H 10.786858 32.052343 6.913633 0.000159 -0.000017 0.000089 df H 21.798298 19.894064 2.041571 0.000059 0.000074 0.000060 df H 24.028414 22.364820 1.399262 -0.000221 -0.000203 0.000234 df H 21.505838 22.899989 3.603397 0.000071 -0.000180 -0.000333 df H 31.381550 27.991995 6.181444 -0.000070 -0.000135 0.000111 df H 32.411499 26.182950 8.856135 -0.000055 0.000140 -0.000162 df H 32.104171 29.549585 9.109812 0.000009 -0.000051 -0.000057 df H 28.655515 30.537744 18.264470 0.000122 -0.000107 0.000095 df H 31.895641 29.542208 18.123711 0.000044 0.000049 0.000065 df H 30.100546 29.090159 20.969381 -0.000100 -0.000022 -0.000054 df H 20.081048 21.160112 24.435914 0.000023 -0.000003 -0.000001 df H 22.813656 22.936542 25.365702 -0.000261 -0.000083 -0.000074 df H 23.111230 20.439966 23.082314 -0.000183 0.000019 0.000305 df H 31.131837 21.606854 20.918247 0.000075 0.000013 -0.000135 df H 31.865536 19.682320 18.237369 -0.000001 0.000027 0.000324 df H 32.650464 18.597227 21.362203 -0.000356 0.000125 -0.000218 df H 28.049451 6.293673 17.529414 0.000117 -0.000232 0.000085 df H 26.500188 8.476361 19.634636 0.000157 0.000007 0.000045 df H 29.880021 8.168415 19.678755 -0.000069 0.000167 0.000007 df H 28.112323 9.607895 8.541419 0.000147 -0.000017 -0.000288 df H 29.595948 9.935218 5.503403 -0.000287 0.000071 0.000191 df H 26.443956 8.685024 5.748519 0.000023 -0.000169 0.000095 df H 34.165685 22.225602 9.264794 0.000016 0.000180 -0.000133 df H 31.657041 21.527430 7.080342 0.000178 -0.000075 0.000003 df H 34.426158 19.561792 7.189667 -0.000035 0.000062 0.000101 df H 21.258116 14.837154 3.498242 -0.000210 0.000156 -0.000312 df H 18.547332 16.282636 2.047873 0.000118 -0.000031 -0.000054 df H 19.449273 13.134731 1.178687 -0.000109 0.000279 0.000214 df H 18.515374 3.706966 8.277252 0.000063 -0.000136 -0.000167 df H 21.539440 2.231394 8.690553 -0.000112 -0.000011 0.000018 df H 20.753276 3.690996 5.727994 -0.000038 0.000058 0.000055 df H 23.942771 4.514554 18.002893 -0.000206 0.000055 0.000175 df H 21.494779 2.200729 17.593177 0.000028 -0.000015 -0.000007 df H 21.815619 3.829421 20.554080 -0.000063 -0.000078 0.000023 df H 20.118807 16.352395 24.464190 0.000028 -0.000051 0.000107 df H 20.148466 13.041902 25.178405 -0.000066 0.000213 -0.000200 df H 17.938669 14.256279 22.908805 0.000127 0.000080 0.000359 df binding energy -20.8725875Ha -567.97225eV -13098.008kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6734237Ha Electrostatic = -1.4799916Ha Exchange-correlation = 7.3791939Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4042883Ha ===================== Total DFT-D energy = -18979.0549975Ha Total Energy Binding E Time Iter Ef -18979.054998Ha -20.8725875Ha 7.2m 14 Df binding energy extrapolated to T=0K -20.8725875 Ha -567.97225 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 8.340633 9.723113 9.328588 2 S 6.755235 9.627740 11.164927 3 Au 9.011613 11.288425 4.638655 4 S 7.971296 12.383017 2.735810 5 Au 9.532259 12.928434 7.015536 6 Au 11.842937 14.478841 7.675511 7 Au 6.843394 13.676093 6.382742 8 Au 7.698204 8.130750 6.940386 9 Au 5.169884 9.354546 7.488606 10 Au 8.411393 5.422230 6.334661 11 Au 12.300788 11.876361 7.062425 12 Au 13.600986 10.585466 9.118978 13 Au 11.377521 13.462173 5.013159 14 Au 14.776878 10.929519 6.505909 15 Au 7.212788 11.056183 6.958977 16 S 3.594737 7.718852 8.273055 17 S 16.785761 9.892206 5.695532 18 Au 12.772032 8.949249 7.036176 19 Au 10.534270 11.496951 9.384854 20 S 11.194326 12.852451 11.289302 21 Au 11.652087 10.276553 4.671129 22 S 13.171751 10.701613 2.825642 23 Au 12.941597 6.149697 7.617527 24 S 10.741085 14.977804 3.233526 25 S 11.220363 16.639285 8.513988 26 Au 10.469535 7.059093 6.988471 27 S 15.109067 5.586698 8.478787 28 Au 12.340036 7.141731 4.975855 29 S 14.019662 6.994895 3.231376 30 S 14.911090 9.612351 10.908960 31 Au 8.656644 6.525512 8.989685 32 S 7.134835 5.849626 10.747942 33 S 6.530336 4.211571 5.458960 34 S 6.770426 15.935044 5.569865 35 Au 10.984637 8.712120 9.367225 36 S 11.790907 7.402549 11.246818 37 Au 9.463063 8.496624 4.616430 38 S 9.102105 7.019454 2.725853 39 Au 7.622258 12.831715 9.024837 40 Au 6.392180 9.456961 4.877148 41 S 5.479997 8.125727 3.073888 42 S 7.766392 14.436840 10.835913 43 Au 5.383773 6.764556 9.470560 44 Au 5.977305 6.189407 4.307261 45 Au 9.460351 15.536460 9.629169 46 Au 8.777843 15.462668 4.433021 47 Au 15.021419 7.620456 9.662454 48 Au 15.394836 8.413884 4.501451 49 Au 10.326795 5.319529 3.787151 50 S 11.627610 3.574651 4.693455 51 Au 10.993809 3.743078 6.955754 52 Au 11.151890 5.423470 10.159148 53 S 10.443770 3.383546 9.217336 54 Au 13.997303 12.607678 3.924864 55 S 14.816452 14.601542 4.873308 56 Au 14.916898 13.994587 7.147409 57 Au 13.264629 13.304290 10.277714 58 S 15.422360 13.724440 9.434044 59 Au 5.866832 12.152030 3.754363 60 S 3.686815 11.858367 4.594340 61 Au 4.077814 12.264488 6.883507 62 Au 5.378186 11.191693 10.079139 63 S 3.973561 12.848146 9.164647 64 Au 9.997389 9.996622 7.000649 65 C 3.667611 8.365697 3.245595 66 C 7.124162 3.080005 4.139458 67 C 2.549983 8.485044 9.576273 68 C 7.004038 4.033777 10.509886 69 C 2.263560 12.405812 9.670198 70 C 2.706868 13.304750 4.027752 71 C 7.982139 11.092625 1.426142 72 C 7.580231 10.585299 12.499796 73 C 6.261399 15.462710 10.600875 74 C 12.370922 17.107629 9.868458 75 C 11.847004 16.418826 3.500555 76 C 5.511151 16.049997 4.238061 77 C 12.081274 11.376334 1.509103 78 C 16.576687 14.727740 4.364683 79 C 15.884999 15.409753 10.000429 80 C 11.582086 11.615094 12.591926 81 C 16.554413 10.404131 10.701707 82 C 14.915980 4.303526 9.779796 83 C 14.712883 5.310171 3.460657 84 C 17.523580 10.961689 4.396844 85 C 10.246957 7.675739 1.445625 86 C 10.858586 2.007685 4.120093 87 C 11.644057 2.115236 9.787365 88 C 10.502467 7.646679 12.534858 89 H 3.167339 7.588952 2.654559 90 H 3.426902 9.359189 2.847727 91 H 3.354389 8.306887 4.293399 92 H 6.262559 2.784302 3.527527 93 H 7.547286 2.194234 4.629959 94 H 7.882508 3.563827 3.512227 95 H 3.145291 9.121596 10.241563 96 H 2.074582 7.680155 10.150669 97 H 1.778588 9.082296 9.073589 98 H 7.928223 3.579706 10.887609 99 H 6.880451 3.777083 9.452438 100 H 6.142873 3.679991 11.089562 101 H 2.211732 12.464420 10.764621 102 H 1.993847 11.399856 9.338316 103 H 1.585136 13.144151 9.224565 104 H 1.694935 13.199613 4.438938 105 H 2.667354 13.273863 2.931827 106 H 3.150176 14.247161 4.359678 107 H 7.626012 10.128338 1.805025 108 H 9.017056 11.001646 1.075243 109 H 7.343862 11.434287 0.601952 110 H 8.006430 11.523382 12.126725 111 H 8.371950 9.945011 12.908474 112 H 6.838284 10.794444 13.280137 113 H 6.376391 16.373356 11.201098 114 H 5.403487 14.878788 10.955855 115 H 6.113668 15.721079 9.546689 116 H 11.889169 17.888890 10.469519 117 H 13.281397 17.508800 9.404801 118 H 12.616575 16.244655 10.499138 119 H 11.894302 16.695409 4.559106 120 H 11.462179 17.256642 2.906223 121 H 12.847937 16.136057 3.153105 122 H 4.528126 16.125676 4.720975 123 H 5.543982 15.172369 3.581266 124 H 5.708160 16.961369 3.658537 125 H 11.535163 10.527485 1.080353 126 H 12.715289 11.834953 0.740458 127 H 11.380399 12.118152 1.906836 128 H 16.606401 14.812726 3.271079 129 H 17.151427 13.855421 4.686465 130 H 16.988796 15.636967 4.820705 131 H 15.163846 16.159878 9.665141 132 H 16.878446 15.633063 9.590655 133 H 15.928523 15.393849 11.096518 134 H 10.626433 11.197449 12.930929 135 H 12.072467 12.137495 13.422951 136 H 12.229936 10.816364 12.214635 137 H 16.474259 11.433855 11.069460 138 H 16.862515 10.415435 9.650800 139 H 17.277881 9.841229 11.304391 140 H 14.843130 3.330469 9.276167 141 H 14.023296 4.485497 10.390202 142 H 15.811826 4.322539 10.413549 143 H 14.876401 5.084279 4.519924 144 H 15.661501 5.257491 2.912276 145 H 13.993539 4.595917 3.041985 146 H 18.079702 11.761282 4.902718 147 H 16.752185 11.391825 3.746755 148 H 18.217538 10.351654 3.804608 149 H 11.249311 7.851484 1.851190 150 H 9.814825 8.616400 1.083688 151 H 10.292112 6.950600 0.623734 152 H 9.797914 1.961642 4.380133 153 H 11.398181 1.180803 4.598843 154 H 10.982161 1.953191 3.031124 155 H 12.669969 2.388999 9.526721 156 H 11.374547 1.164575 9.309908 157 H 11.544328 2.026443 10.876751 158 H 10.646414 8.653315 12.945892 159 H 10.662109 6.901477 13.323838 160 H 9.492735 7.544098 12.122818 ---------------------------------------------------------------------- Energy is -20.872587485 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380783 13.22781514347102 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 -18979.0549975 -0.0000378 0.000771 0.003245 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650688Ha -20.4682784Ha 1.54E-02 7.3m 1 Ef -18978.643069Ha -20.4606590Ha 1.20E-02 7.3m 2 Ef -18978.651457Ha -20.4690465Ha 2.44E-03 7.3m 3 Ef -18978.650814Ha -20.4684043Ha 1.17E-03 7.4m 4 Ef -18978.650732Ha -20.4683217Ha 8.32E-04 7.4m 5 Ef -18978.650692Ha -20.4682819Ha 5.51E-04 7.4m 6 Ef -18978.650690Ha -20.4682803Ha 9.09E-05 7.4m 7 Ef -18978.650710Ha -20.4683001Ha 3.86E-05 7.4m 8 Ef -18978.650714Ha -20.4683043Ha 1.73E-05 7.5m 9 Ef -18978.650716Ha -20.4683055Ha 1.06E-05 7.5m 10 Ef -18978.650717Ha -20.4683069Ha 4.75E-06 7.5m 11 Ef -18978.650718Ha -20.4683078Ha 1.93E-06 7.5m 12 Ef -18978.650718Ha -20.4683083Ha 9.19E-07 7.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16168Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11578Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.762421 18.370985 17.630243 -0.000289 0.000474 -0.000588 df S 12.765729 18.192591 21.098192 -0.000308 0.000142 -0.000019 df Au 17.031726 21.333807 8.764297 -0.000354 0.000056 0.000578 df S 15.063362 23.401246 5.170499 -0.000112 0.000069 0.000163 df Au 18.013649 24.431346 13.257352 0.000026 -0.000348 -0.000034 df Au 22.379571 27.361413 14.504572 -0.000521 -0.000975 0.000558 df Au 12.932866 25.844694 12.061326 0.000812 -0.001243 -0.000492 df Au 14.547576 15.365158 13.115212 0.000208 0.000244 -0.000056 df Au 9.769162 17.677350 14.151252 0.000992 0.000035 0.000550 df Au 15.893937 10.247179 11.970455 0.000769 0.001296 -0.000470 df Au 23.244898 22.442595 13.346346 0.000090 0.000144 -0.000046 df Au 25.701535 20.002747 17.233626 0.001270 0.000412 0.000441 df Au 21.500231 25.439460 9.472458 0.000669 0.000984 -0.000452 df Au 27.924310 20.653338 12.294405 -0.001425 -0.000217 -0.000640 df Au 13.630219 20.893377 13.150980 -0.000046 -0.000032 -0.000093 df S 6.793939 14.586386 15.633796 0.000073 -0.000235 -0.000032 df S 31.719097 18.693259 10.762725 0.000074 -0.000290 0.000053 df Au 24.135682 16.911866 13.296106 -0.000334 0.000101 -0.000024 df Au 19.903726 21.726948 17.736387 0.000517 0.000021 -0.000529 df S 21.154168 24.288332 21.333059 0.000078 0.000097 -0.000122 df Au 22.019347 19.416627 8.825086 0.000074 0.000438 0.000620 df S 24.891763 20.222430 5.340969 0.000209 0.000116 0.000047 df Au 24.456413 11.621171 14.394957 -0.000494 0.000797 0.000473 df S 20.297121 28.302673 6.110045 -0.000206 0.000176 0.000048 df S 21.203215 31.442989 16.088806 -0.000301 0.000088 -0.000004 df Au 19.783970 13.339730 13.206815 0.000154 -0.000108 -0.000053 df S 28.551158 10.557089 16.022628 0.000271 0.000296 0.000007 df Au 23.319565 13.496469 9.402453 0.000407 -0.000972 -0.000426 df S 26.492579 13.218375 6.105846 0.000270 0.000210 0.000097 df S 28.177207 18.163832 20.615047 -0.000001 -0.000169 -0.000025 df Au 16.357611 12.332192 16.988968 -0.000265 -0.001334 0.000451 df S 13.482860 11.055238 20.311704 -0.000163 0.000030 -0.000140 df S 12.340682 7.959770 10.315718 -0.000216 0.000138 0.000042 df S 12.794697 30.112025 10.525094 0.000212 0.000150 0.000160 df Au 20.760184 16.465591 17.702703 -0.000226 -0.000438 -0.000505 df S 22.282682 13.989654 21.253253 -0.000016 -0.000322 -0.000060 df Au 17.879509 16.057382 8.722120 0.000454 -0.000314 0.000523 df S 17.199984 13.264072 5.152267 -0.000081 -0.000104 -0.000009 df Au 14.404754 24.249076 17.055440 -0.000954 0.000885 0.000414 df Au 12.079866 17.870779 9.215588 -0.001071 0.000040 -0.000391 df S 10.356404 15.355957 5.808282 -0.000011 -0.000377 0.000116 df S 14.677591 27.281366 20.477227 0.000108 0.000092 -0.000045 df Au 10.172071 12.783110 17.896662 0.000339 -0.000033 -0.000093 df Au 11.294908 11.694781 8.139564 0.000054 0.000211 0.000075 df Au 17.877462 29.360983 18.197107 -0.000070 -0.000244 -0.000165 df Au 16.586930 29.220870 8.376872 0.000182 -0.000108 0.000116 df Au 28.387106 14.400160 18.260062 -0.000110 0.000170 -0.000134 df Au 29.093511 15.900454 8.506938 -0.000201 -0.000137 0.000035 df Au 19.514491 10.052833 7.156557 -0.000117 -0.000077 0.000099 df S 21.972638 6.754708 8.869622 0.000195 0.000230 0.000031 df Au 20.775926 7.073249 13.144202 -0.000171 0.000130 -0.000015 df Au 21.074355 10.248545 19.197530 0.000129 -0.000088 0.000057 df S 19.737522 6.395120 17.418331 -0.000442 0.000002 -0.000074 df Au 26.451427 23.824175 7.416676 0.000105 0.000006 0.000063 df S 27.999358 27.592058 9.210120 -0.000277 0.000185 -0.000114 df Au 28.188920 26.446231 13.506044 -0.000092 -0.000105 0.000089 df Au 25.064933 25.141842 19.421980 0.000155 0.000139 -0.000028 df S 29.143640 25.936335 17.827524 0.000090 -0.000338 0.000061 df Au 11.088252 22.964927 7.094732 -0.000201 0.000021 0.000103 df S 6.967432 22.409916 8.682722 -0.000031 -0.000337 -0.000138 df Au 7.706069 23.176819 13.008432 0.000109 -0.000099 -0.000080 df Au 10.163113 21.148651 19.045989 -0.000200 -0.000059 0.000019 df S 7.509273 24.278018 17.318189 0.000203 0.000332 0.000107 df Au 18.891962 18.891042 13.229363 0.000082 -0.000140 -0.000001 df C 6.930001 15.809044 6.133073 -0.000176 0.000158 0.000040 df C 13.462921 5.819926 7.822352 0.000029 -0.000211 -0.000180 df C 4.818372 16.034833 18.096618 -0.000200 0.000048 0.000238 df C 13.235510 7.621503 19.861123 0.000050 -0.000296 -0.000074 df C 4.276864 23.443647 18.274301 -0.000178 0.000108 0.000019 df C 5.114892 25.142847 7.611046 -0.000188 -0.000013 -0.000022 df C 15.083995 20.961701 2.694528 0.000026 -0.000293 -0.000353 df C 14.324285 20.003549 23.621761 0.000384 0.000109 0.000270 df C 11.831300 29.220856 20.033078 -0.000248 0.000148 -0.000039 df C 23.378244 32.328938 18.648867 0.000162 0.000123 0.000224 df C 22.388431 31.027989 6.615003 0.000227 0.000229 0.000035 df C 10.413876 30.329862 8.008676 -0.000130 0.000158 -0.000174 df C 22.829740 21.498760 2.850887 -0.000392 0.000052 -0.000435 df C 31.326088 27.831910 8.247666 0.000161 0.000076 0.000007 df C 30.018751 29.120767 18.898465 0.000101 0.000088 -0.000019 df C 21.887254 21.949033 23.795971 0.000027 -0.000266 0.000306 df C 31.284279 19.661470 20.223546 0.000231 0.000165 -0.000033 df C 28.186949 8.132190 18.481202 -0.000032 -0.000194 0.000030 df C 27.803576 10.033954 6.539380 -0.000052 -0.000157 0.000050 df C 33.114922 20.714961 8.308759 0.000211 0.000145 -0.000207 df C 19.364374 14.505064 2.730999 0.000259 0.000219 -0.000355 df C 20.520107 3.793163 7.785403 -0.000101 -0.000151 -0.000038 df C 22.004481 3.996702 18.495565 -0.000016 -0.000176 0.000085 df C 19.846408 14.449912 23.688183 -0.000238 0.000235 0.000237 df H 5.985637 14.340747 5.016093 0.000278 0.000231 0.000216 df H 6.475213 17.686273 5.381331 -0.000133 -0.000028 0.000089 df H 6.339695 15.697967 8.113572 0.000006 -0.000067 -0.000299 df H 11.834929 5.261364 6.666037 0.000139 0.000118 0.000161 df H 14.262309 4.146173 8.748858 0.000046 -0.000037 -0.000194 df H 14.895720 6.734846 6.637828 -0.000217 -0.000112 0.000082 df H 5.944258 17.237162 19.353055 -0.000239 -0.000165 -0.000087 df H 3.920134 14.513981 19.181905 0.000178 0.000093 -0.000138 df H 3.360867 17.163292 17.146765 -0.000023 -0.000008 0.000253 df H 14.982212 6.764406 20.574872 -0.000136 -0.000128 -0.000167 df H 13.001829 7.138731 17.862331 0.000124 -0.000022 0.000353 df H 11.608016 6.953793 20.956856 0.000341 0.000362 -0.000322 df H 4.178736 23.554818 20.342211 0.000038 -0.000175 -0.000160 df H 3.768961 21.542808 17.646570 0.000030 0.000303 0.000140 df H 2.994575 24.838173 17.431848 -0.000034 -0.000036 0.000182 df H 3.202988 24.944522 8.388321 0.000000 0.000073 -0.000146 df H 5.040075 25.084384 5.540293 0.000005 0.000060 0.000148 df H 5.953688 26.922678 8.238900 -0.000182 -0.000345 -0.000118 df H 14.411039 19.140503 3.411915 0.000143 0.000211 -0.000360 df H 17.039167 20.789760 2.031279 -0.000142 -0.000039 0.000079 df H 13.877412 21.607071 1.137789 0.000360 -0.000049 0.000106 df H 15.129283 21.775380 22.915225 0.000013 -0.000175 0.000375 df H 15.820456 18.794292 24.393664 -0.000052 0.000098 0.000055 df H 12.922298 20.398719 25.095961 0.000323 -0.000094 -0.000211 df H 12.049482 30.941605 21.167203 0.000111 -0.000466 -0.000245 df H 10.210694 28.117054 20.704192 -0.000028 0.000154 -0.000234 df H 11.553798 29.707629 18.040479 0.000042 0.000040 0.000345 df H 22.467589 33.804819 19.784693 0.000054 -0.000156 -0.000216 df H 25.098407 33.087124 17.772899 0.000026 -0.000033 0.000226 df H 23.841708 30.697633 19.839661 -0.000066 0.000293 -0.000047 df H 22.476212 31.549287 8.615787 0.000092 -0.000078 -0.000396 df H 21.660218 32.610536 5.491599 0.000070 -0.000400 0.000267 df H 24.279649 30.493438 5.958620 -0.000129 0.000072 0.000067 df H 8.556450 30.472895 8.920826 -0.000009 0.000058 -0.000184 df H 10.476681 28.671414 6.768132 0.000029 0.000281 0.000134 df H 10.786040 32.051797 6.913694 0.000119 -0.000111 0.000149 df H 21.798100 19.894951 2.041130 0.000141 0.000218 0.000116 df H 24.028408 22.365113 1.399252 -0.000296 -0.000270 0.000317 df H 21.506277 22.899959 3.604041 0.000167 -0.000287 -0.000357 df H 31.382302 27.992452 6.181315 -0.000044 -0.000122 0.000186 df H 32.410608 26.183170 8.856526 -0.000180 0.000216 -0.000148 df H 32.105065 29.549564 9.109537 -0.000005 -0.000140 -0.000109 df H 28.655545 30.536973 18.264338 0.000199 -0.000265 0.000097 df H 31.895524 29.543074 18.123995 -0.000082 0.000038 0.000124 df H 30.101070 29.090850 20.969383 -0.000087 -0.000010 -0.000179 df H 20.081702 21.159855 24.436389 0.000138 0.000034 -0.000031 df H 22.814324 22.936120 25.365672 -0.000308 -0.000154 -0.000163 df H 23.111255 20.440669 23.081487 -0.000249 0.000124 0.000315 df H 31.132557 21.607078 20.918545 0.000096 -0.000043 -0.000149 df H 31.864874 19.682007 18.237266 -0.000060 -0.000000 0.000335 df H 32.650830 18.597100 21.362355 -0.000384 0.000135 -0.000219 df H 28.048838 6.293560 17.530033 0.000117 -0.000123 0.000170 df H 26.500105 8.476357 19.634103 0.000229 -0.000007 -0.000062 df H 29.879904 8.167970 19.678234 -0.000136 0.000148 -0.000063 df H 28.111486 9.608675 8.541446 0.000098 0.000034 -0.000307 df H 29.596176 9.935424 5.503196 -0.000320 0.000093 0.000181 df H 26.444405 8.684446 5.748300 0.000074 -0.000096 0.000132 df H 34.166071 22.225555 9.264398 -0.000013 0.000112 -0.000218 df H 31.656826 21.527374 7.081022 0.000230 -0.000144 0.000093 df H 34.425793 19.562067 7.189666 -0.000089 0.000128 0.000154 df H 21.257671 14.836321 3.499043 -0.000317 0.000113 -0.000307 df H 18.547706 16.282402 2.047727 0.000166 -0.000135 -0.000016 df H 19.449795 13.134580 1.178454 -0.000095 0.000348 0.000280 df H 18.516428 3.707984 8.277778 0.000243 -0.000053 -0.000170 df H 21.539262 2.230800 8.689967 -0.000194 0.000097 -0.000058 df H 20.753023 3.690099 5.727913 -0.000058 0.000040 0.000188 df H 23.942393 4.514473 18.002297 -0.000374 0.000062 0.000179 df H 21.495437 2.200228 17.593779 0.000096 0.000035 0.000064 df H 21.816551 3.829177 20.553862 -0.000046 -0.000081 -0.000110 df H 20.117917 16.351971 24.464308 0.000011 -0.000191 0.000029 df H 20.148497 13.041726 25.178620 -0.000069 0.000290 -0.000261 df H 17.939358 14.255889 22.907815 0.000236 0.000112 0.000353 df binding energy -20.8726143Ha -567.97298eV -13098.025kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6690724Ha Electrostatic = -1.4841804Ha Exchange-correlation = 7.3790223Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043061Ha ===================== Total DFT-D energy = -18979.0550243Ha Total Energy Binding E Time Iter Ef -18979.055024Ha -20.8726143Ha 7.6m 14 Df binding energy extrapolated to T=0K -20.8726143 Ha -567.97298 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 8.341114 9.721507 9.329523 2 S 6.755333 9.627104 11.164682 3 Au 9.012801 11.289365 4.637866 4 S 7.971188 12.383406 2.736110 5 Au 9.532412 12.928511 7.015489 6 Au 11.842759 14.479036 7.675489 7 Au 6.843778 13.676423 6.382579 8 Au 7.698246 8.130891 6.940271 9 Au 5.169618 9.354451 7.488520 10 Au 8.410709 5.422574 6.334492 11 Au 12.300670 11.876110 7.062582 12 Au 13.600667 10.584998 9.119642 13 Au 11.377432 13.461983 5.012609 14 Au 14.776908 10.929276 6.505919 15 Au 7.212801 11.056299 6.959199 16 S 3.595198 7.718783 8.273049 17 S 16.785023 9.892047 5.695389 18 Au 12.772053 8.949374 7.035996 19 Au 10.532598 11.497406 9.385692 20 S 11.194303 12.852832 11.288969 21 Au 11.652136 10.274836 4.670034 22 S 13.172154 10.701249 2.826319 23 Au 12.941776 6.149659 7.617483 24 S 10.740774 14.977130 3.233297 25 S 11.220258 16.638913 8.513829 26 Au 10.469226 7.059081 6.988745 27 S 15.108622 5.586571 8.478809 28 Au 12.340182 7.142024 4.975564 29 S 14.019269 6.994863 3.231075 30 S 14.910736 9.611886 10.909013 31 Au 8.656075 6.525915 8.990175 32 S 7.134822 5.850180 10.748491 33 S 6.530407 4.212129 5.458843 34 S 6.770662 15.934597 5.569640 35 Au 10.985816 8.713216 9.367867 36 S 11.791488 7.403006 11.246737 37 Au 9.461429 8.497201 4.615547 38 S 9.101839 7.019045 2.726462 39 Au 7.622668 12.832058 9.025350 40 Au 6.392390 9.456809 4.876679 41 S 5.480373 8.126023 3.073610 42 S 7.767046 14.436677 10.836082 43 Au 5.382828 6.764531 9.470506 44 Au 5.977008 6.188611 4.307272 45 Au 9.460346 15.537163 9.629494 46 Au 8.777425 15.463019 4.432850 47 Au 15.021809 7.620236 9.662809 48 Au 15.395623 8.414158 4.501677 49 Au 10.326624 5.319730 3.787087 50 S 11.627419 3.574438 4.693602 51 Au 10.994147 3.743002 6.955612 52 Au 11.152068 5.423297 10.158895 53 S 10.444647 3.384152 9.217384 54 Au 13.997492 12.607210 3.924736 55 S 14.816622 14.601088 4.873785 56 Au 14.916934 13.994743 7.147091 57 Au 13.263791 13.304490 10.277669 58 S 15.422150 13.724918 9.433920 59 Au 5.867651 12.152516 3.754371 60 S 3.687006 11.858817 4.594699 61 Au 4.077876 12.264645 6.883766 62 Au 5.378088 11.191384 10.078703 63 S 3.973736 12.847374 9.164391 64 Au 9.997196 9.996709 7.000677 65 C 3.667199 8.365786 3.245482 66 C 7.124271 3.079772 4.139411 67 C 2.549773 8.485268 9.576318 68 C 7.003931 4.033126 10.510054 69 C 2.263219 12.405844 9.670344 70 C 2.706684 13.305022 4.027592 71 C 7.982107 11.092454 1.425883 72 C 7.580085 10.585422 12.500097 73 C 6.260854 15.463011 10.601048 74 C 12.371234 17.107737 9.868555 75 C 11.847447 16.419305 3.500509 76 C 5.510786 16.049872 4.238009 77 C 12.080978 11.376654 1.508624 78 C 16.577052 14.728012 4.364477 79 C 15.885239 15.410046 10.000637 80 C 11.582236 11.614928 12.592286 81 C 16.554927 10.404402 10.701839 82 C 14.915891 4.303370 9.779831 83 C 14.713019 5.309740 3.460491 84 C 17.523662 10.961885 4.396806 85 C 10.247185 7.675749 1.445182 86 C 10.858773 2.007255 4.119858 87 C 11.644270 2.114964 9.787432 88 C 10.502267 7.646564 12.535247 89 H 3.167463 7.588797 2.654402 90 H 3.426535 9.359173 2.847678 91 H 3.354822 8.307007 4.293517 92 H 6.262775 2.784194 3.527515 93 H 7.547289 2.194060 4.629696 94 H 7.882476 3.563927 3.512587 95 H 3.145566 9.121513 10.241196 96 H 2.074445 7.680468 10.150627 97 H 1.778494 9.082423 9.073677 98 H 7.928245 3.579569 10.887753 99 H 6.880272 3.777654 9.452338 100 H 6.142698 3.679789 11.089891 101 H 2.211292 12.464673 10.764635 102 H 1.994448 11.399963 9.338163 103 H 1.584661 13.143795 9.224537 104 H 1.694948 13.200073 4.438908 105 H 2.667093 13.274085 2.931797 106 H 3.150556 14.246868 4.359838 107 H 7.625993 10.128718 1.805508 108 H 9.016739 11.001467 1.074907 109 H 7.343610 11.433970 0.602092 110 H 8.006072 11.523035 12.126215 111 H 8.371825 9.945511 12.908571 112 H 6.838186 10.794537 13.280211 113 H 6.376311 16.373592 11.201201 114 H 5.403267 14.878904 10.956186 115 H 6.114007 15.720600 9.546610 116 H 11.889336 17.888740 10.469609 117 H 13.281505 17.508952 9.405013 118 H 12.616489 16.244488 10.498697 119 H 11.893899 16.695164 4.559278 120 H 11.462094 17.256753 2.906029 121 H 12.848237 16.136432 3.153166 122 H 4.527878 16.125562 4.720698 123 H 5.544021 15.172259 3.581541 124 H 5.707727 16.961081 3.658569 125 H 11.535058 10.527954 1.080120 126 H 12.715286 11.835108 0.740452 127 H 11.380632 12.118136 1.907176 128 H 16.606799 14.812968 3.271011 129 H 17.150955 13.855537 4.686672 130 H 16.989269 15.636956 4.820559 131 H 15.163861 16.159470 9.665072 132 H 16.878385 15.633521 9.590805 133 H 15.928800 15.394215 11.096520 134 H 10.626779 11.197313 12.931180 135 H 12.072821 12.137272 13.422936 136 H 12.229950 10.816736 12.214197 137 H 16.474640 11.433973 11.069617 138 H 16.862165 10.415269 9.650746 139 H 17.278075 9.841162 11.304472 140 H 14.842806 3.330408 9.276494 141 H 14.023252 4.485495 10.389920 142 H 15.811764 4.322304 10.413273 143 H 14.875958 5.084692 4.519939 144 H 15.661622 5.257600 2.912166 145 H 13.993776 4.595611 3.041869 146 H 18.079906 11.761257 4.902508 147 H 16.752071 11.391796 3.747115 148 H 18.217345 10.351800 3.804607 149 H 11.249075 7.851043 1.851614 150 H 9.815023 8.616276 1.083611 151 H 10.292388 6.950520 0.623611 152 H 9.798472 1.962181 4.380411 153 H 11.398086 1.180489 4.598533 154 H 10.982027 1.952716 3.031081 155 H 12.669769 2.388956 9.526405 156 H 11.374895 1.164310 9.310227 157 H 11.544822 2.026313 10.876635 158 H 10.645943 8.653090 12.945954 159 H 10.662125 6.901384 13.323952 160 H 9.493099 7.543891 12.122294 ---------------------------------------------------------------------- Energy is -20.872614297 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0550243 -0.0000268 0.000620 0.003945 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650709Ha -20.4682993Ha 1.54E-02 7.7m 1 Ef -18978.643076Ha -20.4606660Ha 1.20E-02 7.7m 2 Ef -18978.651477Ha -20.4690674Ha 2.45E-03 7.7m 3 Ef -18978.650828Ha -20.4684184Ha 1.18E-03 7.8m 4 Ef -18978.650745Ha -20.4683354Ha 8.44E-04 7.8m 5 Ef -18978.650704Ha -20.4682936Ha 5.55E-04 7.8m 6 Ef -18978.650701Ha -20.4682908Ha 9.09E-05 7.8m 7 Ef -18978.650721Ha -20.4683107Ha 3.86E-05 7.8m 8 Ef -18978.650725Ha -20.4683149Ha 1.73E-05 7.9m 9 Ef -18978.650726Ha -20.4683161Ha 1.07E-05 7.9m 10 Ef -18978.650728Ha -20.4683175Ha 4.93E-06 7.9m 11 Ef -18978.650728Ha -20.4683184Ha 1.95E-06 7.9m 12 Ef -18978.650729Ha -20.4683189Ha 9.15E-07 7.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16167Ha -4.399eV Energy of Lowest Unoccupied Molecular Orbital: -0.11576Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.763689 18.367199 17.632803 -0.000293 0.000426 -0.000428 df S 12.766342 18.191102 21.097800 -0.000170 0.000009 -0.000166 df Au 17.034499 21.335617 8.762057 -0.000326 0.000104 0.000413 df S 15.063384 23.401954 5.170785 -0.000239 0.000075 0.000402 df Au 18.013924 24.431916 13.257304 0.000029 -0.000290 -0.000026 df Au 22.379200 27.361925 14.504541 -0.000564 -0.000813 0.000636 df Au 12.933790 25.845520 12.060861 0.000818 -0.001067 -0.000583 df Au 14.547410 15.365133 13.115079 0.000205 0.000178 -0.000062 df Au 9.768537 17.677173 14.151079 0.000878 -0.000045 0.000615 df Au 15.892230 10.247951 11.969967 0.000605 0.001236 -0.000562 df Au 23.244515 22.441900 13.346707 0.000119 0.000126 -0.000031 df Au 25.700894 20.001682 17.235109 0.001298 0.000344 0.000575 df Au 21.499988 25.439085 9.471341 0.000626 0.001045 -0.000590 df Au 27.924397 20.652690 12.294405 -0.001299 -0.000301 -0.000723 df Au 13.630323 20.893623 13.151535 -0.000069 -0.000018 -0.000079 df S 6.794631 14.586585 15.633757 0.000322 -0.000237 -0.000002 df S 31.717672 18.693403 10.762459 -0.000211 -0.000365 -0.000012 df Au 24.136122 16.911994 13.295786 -0.000264 0.000105 -0.000030 df Au 19.899781 21.727851 17.738671 0.000463 0.000031 -0.000397 df S 21.153937 24.288952 21.332660 0.000173 0.000167 -0.000374 df Au 22.019393 19.412688 8.822176 0.000146 0.000402 0.000406 df S 24.892237 20.221512 5.342133 0.000311 0.000025 0.000449 df Au 24.456863 11.621084 14.394916 -0.000334 0.000743 0.000540 df S 20.296885 28.301117 6.109487 -0.000316 -0.000203 0.000009 df S 21.203484 31.442224 16.088448 -0.000319 -0.000096 -0.000083 df Au 19.783180 13.339882 13.207409 0.000082 -0.000151 -0.000021 df S 28.549957 10.556379 16.022590 0.000110 0.000216 -0.000005 df Au 23.319908 13.497140 9.401864 0.000482 -0.000936 -0.000550 df S 26.491394 13.218010 6.105070 -0.000003 0.000160 0.000009 df S 28.176517 18.163257 20.615260 -0.000281 -0.000259 -0.000099 df Au 16.356247 12.333130 16.990027 -0.000324 -0.001313 0.000531 df S 13.483112 11.056243 20.312999 0.000076 0.000293 -0.000045 df S 12.341103 7.960540 10.315506 -0.000110 0.000394 0.000029 df S 12.794785 30.111022 10.524515 0.000310 -0.000048 0.000121 df Au 20.762835 16.468277 17.704587 -0.000187 -0.000407 -0.000381 df S 22.283872 13.990996 21.253221 0.000110 -0.000117 -0.000159 df Au 17.875697 16.058883 8.719753 0.000373 -0.000336 0.000342 df S 17.199513 13.263458 5.153369 -0.000126 -0.000182 0.000339 df Au 14.405716 24.249890 17.056610 -0.000926 0.000960 0.000567 df Au 12.080324 17.870400 9.214540 -0.001086 -0.000046 -0.000537 df S 10.357146 15.357120 5.807548 0.000178 -0.000136 0.000049 df S 14.678635 27.280874 20.477694 0.000344 -0.000164 -0.000102 df Au 10.169822 12.783061 17.896718 0.000040 0.000070 -0.000277 df Au 11.294220 11.692995 8.139439 0.000086 -0.000116 0.000266 df Au 17.877525 29.362691 18.197970 -0.000052 -0.000184 -0.000171 df Au 16.585908 29.221707 8.376362 0.000010 -0.000023 0.000230 df Au 28.388036 14.399500 18.260927 -0.000079 0.000203 -0.000084 df Au 29.095281 15.901107 8.507281 0.000106 0.000119 0.000279 df Au 19.514311 10.053305 7.156323 -0.000192 0.000069 0.000003 df S 21.972131 6.753974 8.869797 0.000097 0.000113 0.000142 df Au 20.776809 7.072944 13.143945 -0.000148 0.000124 -0.000060 df Au 21.074583 10.248362 19.196971 -0.000006 -0.000352 -0.000058 df S 19.739712 6.396192 17.418539 -0.000257 0.000165 -0.000001 df Au 26.451685 23.823257 7.416365 0.000057 -0.000076 -0.000024 df S 28.000036 27.591045 9.211126 -0.000238 0.000103 0.000151 df Au 28.189110 26.446664 13.505334 -0.000122 -0.000069 -0.000091 df Au 25.063126 25.142079 19.421907 -0.000095 0.000086 0.000080 df S 29.143192 25.937655 17.827244 0.000177 -0.000189 0.000010 df Au 11.090074 22.965865 7.094651 0.000074 0.000057 -0.000022 df S 6.967781 22.411163 8.683550 -0.000139 -0.000278 -0.000006 df Au 7.706059 23.177250 13.009026 0.000117 -0.000069 0.000032 df Au 10.163185 21.148072 19.045117 -0.000288 0.000086 -0.000038 df S 7.509306 24.276221 17.317606 0.000256 0.000130 -0.000053 df Au 18.891483 18.891396 13.229415 0.000066 -0.000122 0.000028 df C 6.929414 15.808984 6.132835 -0.000331 0.000175 0.000013 df C 13.463073 5.819757 7.822415 0.000067 -0.000266 -0.000154 df C 4.818225 16.035188 18.096466 -0.000259 0.000103 0.000232 df C 13.235147 7.620615 19.861529 0.000101 -0.000535 -0.000082 df C 4.276390 23.443531 18.274539 -0.000231 0.000127 0.000092 df C 5.114783 25.143470 7.610802 -0.000250 -0.000006 -0.000104 df C 15.083831 20.961699 2.694455 0.000102 -0.000326 -0.000425 df C 14.323557 20.003678 23.621998 0.000354 0.000152 0.000390 df C 11.830602 29.221321 20.033459 -0.000462 0.000212 -0.000052 df C 23.378616 32.328986 18.648839 0.000252 0.000162 0.000228 df C 22.388934 31.028688 6.614896 0.000435 0.000361 0.000030 df C 10.413345 30.329416 8.008728 -0.000192 0.000160 -0.000132 df C 22.829659 21.499334 2.850482 -0.000518 0.000140 -0.000589 df C 31.326648 27.832308 8.247299 0.000198 0.000136 -0.000089 df C 30.019061 29.121301 18.898862 0.000164 0.000082 0.000061 df C 21.887580 21.949018 23.796283 -0.000008 -0.000329 0.000425 df C 31.285031 19.661713 20.223815 0.000362 0.000305 -0.000011 df C 28.186773 8.132109 18.481249 0.000031 -0.000168 0.000038 df C 27.803938 10.033328 6.539033 0.000004 -0.000307 0.000013 df C 33.114804 20.715138 8.308876 0.000249 0.000206 -0.000180 df C 19.364554 14.504771 2.730587 0.000300 0.000317 -0.000503 df C 20.520519 3.792498 7.785004 -0.000033 -0.000217 -0.000095 df C 22.005003 3.996391 18.495578 -0.000069 -0.000222 0.000108 df C 19.846275 14.449416 23.688627 -0.000296 0.000189 0.000382 df H 5.985515 14.340162 5.015526 0.000229 0.000145 0.000113 df H 6.474688 17.686267 5.381117 -0.000108 -0.000011 0.000084 df H 6.340530 15.698289 8.114156 0.000012 -0.000043 -0.000153 df H 11.835182 5.261014 6.665820 0.000114 0.000080 0.000133 df H 14.262258 4.145892 8.748627 0.000023 -0.000024 -0.000240 df H 14.895947 6.735181 6.638424 -0.000223 -0.000083 0.000113 df H 5.945092 17.237220 19.352441 -0.000178 -0.000168 -0.000093 df H 3.919652 14.514484 19.181983 0.000132 0.000065 -0.000107 df H 3.360727 17.163559 17.146584 -0.000035 -0.000028 0.000267 df H 14.982429 6.764322 20.575355 -0.000060 -0.000114 -0.000106 df H 13.001332 7.139870 17.861731 0.000100 -0.000008 0.000134 df H 11.607285 6.952938 20.957883 0.000171 0.000287 -0.000184 df H 4.177842 23.555539 20.342449 0.000011 -0.000134 -0.000130 df H 3.770076 21.542598 17.646112 0.000118 0.000321 0.000070 df H 2.993732 24.837525 17.431558 -0.000088 -0.000032 0.000192 df H 3.203027 24.945309 8.388462 0.000001 0.000066 -0.000151 df H 5.039568 25.084729 5.540043 -0.000026 0.000051 0.000128 df H 5.954658 26.922571 8.239352 -0.000119 -0.000379 -0.000055 df H 14.410829 19.140991 3.413329 0.000112 0.000193 -0.000316 df H 17.038735 20.789483 2.030535 -0.000144 -0.000051 0.000059 df H 13.876458 21.606529 1.137956 0.000335 -0.000049 0.000066 df H 15.128543 21.774922 22.913746 0.000047 -0.000177 0.000318 df H 15.820260 18.795126 24.393773 -0.000065 0.000116 0.000023 df H 12.921671 20.399017 25.096369 0.000319 -0.000090 -0.000150 df H 12.049172 30.942625 21.167693 0.000121 -0.000306 -0.000113 df H 10.210327 28.117067 20.705146 -0.000075 0.000114 -0.000189 df H 11.554390 29.706631 18.039922 0.000070 0.000032 0.000170 df H 22.467853 33.804703 19.785134 0.000044 -0.000099 -0.000169 df H 25.098586 33.087456 17.772993 -0.000004 -0.000032 0.000243 df H 23.841639 30.696932 19.838852 -0.000092 0.000249 -0.000063 df H 22.475312 31.548903 8.616589 0.000079 -0.000063 -0.000187 df H 21.659982 32.611228 5.490908 0.000004 -0.000240 0.000135 df H 24.280383 30.494063 5.958664 -0.000064 0.000052 0.000029 df H 8.555968 30.472583 8.920566 0.000030 0.000078 -0.000237 df H 10.476703 28.670831 6.768503 0.000064 0.000286 0.000168 df H 10.785042 32.051368 6.913581 0.000092 -0.000103 0.000145 df H 21.797735 19.895597 2.040552 0.000107 0.000181 0.000085 df H 24.028780 22.365765 1.398865 -0.000245 -0.000236 0.000215 df H 21.506529 22.900299 3.605172 0.000114 -0.000246 -0.000296 df H 31.383119 27.993083 6.180933 -0.000014 -0.000090 0.000162 df H 32.409934 26.183126 8.857100 -0.000248 0.000194 -0.000086 df H 32.105967 29.549721 9.109392 0.000019 -0.000135 -0.000116 df H 28.655316 30.536536 18.264093 0.000195 -0.000346 0.000053 df H 31.895517 29.543896 18.124121 -0.000121 0.000037 0.000146 df H 30.101722 29.091558 20.969642 -0.000063 -0.000003 -0.000216 df H 20.082197 21.159559 24.436906 0.000127 0.000020 -0.000019 df H 22.815407 22.935888 25.365835 -0.000276 -0.000147 -0.000120 df H 23.111592 20.441243 23.080221 -0.000214 0.000109 0.000267 df H 31.133154 21.607346 20.919042 0.000101 0.000000 -0.000118 df H 31.864269 19.681699 18.236758 -0.000071 -0.000020 0.000188 df H 32.651683 18.596815 21.362773 -0.000282 0.000067 -0.000118 df H 28.048055 6.293604 17.530420 0.000112 -0.000046 0.000216 df H 26.499731 8.476365 19.633642 0.000229 -0.000012 -0.000134 df H 29.879974 8.167322 19.677784 -0.000144 0.000118 -0.000092 df H 28.110498 9.609430 8.541837 0.000056 0.000058 -0.000193 df H 29.596817 9.935512 5.502754 -0.000243 0.000096 0.000097 df H 26.444765 8.683987 5.747887 0.000065 -0.000054 0.000134 df H 34.166477 22.225360 9.264304 -0.000004 0.000087 -0.000258 df H 31.656309 21.527520 7.081609 0.000202 -0.000171 0.000115 df H 34.425512 19.562187 7.189478 -0.000053 0.000130 0.000132 df H 21.257589 14.835318 3.500259 -0.000241 0.000097 -0.000228 df H 18.547865 16.282326 2.047614 0.000142 -0.000094 -0.000032 df H 19.450437 13.133992 1.177882 -0.000067 0.000282 0.000175 df H 18.517196 3.709085 8.278528 0.000298 0.000038 -0.000133 df H 21.539352 2.230065 8.689441 -0.000215 0.000130 -0.000091 df H 20.752848 3.689140 5.727572 -0.000057 0.000014 0.000218 df H 23.942513 4.514298 18.001444 -0.000444 0.000098 0.000151 df H 21.495962 2.199681 17.594303 0.000139 0.000011 0.000097 df H 21.817566 3.829038 20.553787 -0.000048 -0.000089 -0.000158 df H 20.116996 16.351754 24.464380 0.000021 -0.000174 0.000003 df H 20.148625 13.041157 25.179168 -0.000051 0.000256 -0.000190 df H 17.939788 14.255316 22.906344 0.000179 0.000137 0.000273 df binding energy -20.8726434Ha -567.97377eV -13098.043kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6642207Ha Electrostatic = -1.4877029Ha Exchange-correlation = 7.3776824Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043246Ha ===================== Total DFT-D energy = -18979.0550535Ha Total Energy Binding E Time Iter Ef -18979.055053Ha -20.8726434Ha 8.1m 14 Df binding energy extrapolated to T=0K -20.8726434 Ha -567.97377 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 8.341785 9.719503 9.330877 2 S 6.755657 9.626317 11.164475 3 Au 9.014269 11.290322 4.636681 4 S 7.971199 12.383781 2.736262 5 Au 9.532558 12.928813 7.015463 6 Au 11.842562 14.479307 7.675472 7 Au 6.844267 13.676860 6.382333 8 Au 7.698158 8.130878 6.940201 9 Au 5.169287 9.354357 7.488428 10 Au 8.409806 5.422982 6.334234 11 Au 12.300467 11.875742 7.062773 12 Au 13.600327 10.584434 9.120427 13 Au 11.377304 13.461784 5.012018 14 Au 14.776955 10.928933 6.505919 15 Au 7.212856 11.056429 6.959492 16 S 3.595564 7.718888 8.273028 17 S 16.784269 9.892123 5.695248 18 Au 12.772286 8.949442 7.035827 19 Au 10.530511 11.497884 9.386901 20 S 11.194181 12.853160 11.288757 21 Au 11.652161 10.272752 4.668495 22 S 13.172404 10.700763 2.826935 23 Au 12.942015 6.149613 7.617462 24 S 10.740649 14.976306 3.233001 25 S 11.220401 16.638508 8.513640 26 Au 10.468808 7.059161 6.989060 27 S 15.107987 5.586195 8.478789 28 Au 12.340364 7.142379 4.975252 29 S 14.018642 6.994669 3.230664 30 S 14.910371 9.611582 10.909126 31 Au 8.655353 6.526411 8.990735 32 S 7.134956 5.850712 10.749176 33 S 6.530630 4.212536 5.458731 34 S 6.770709 15.934067 5.569334 35 Au 10.987219 8.714637 9.368864 36 S 11.792117 7.403716 11.246720 37 Au 9.459412 8.497995 4.614295 38 S 9.101590 7.018720 2.727046 39 Au 7.623176 12.832489 9.025969 40 Au 6.392632 9.456609 4.876124 41 S 5.480766 8.126638 3.073222 42 S 7.767599 14.436417 10.836329 43 Au 5.381638 6.764505 9.470535 44 Au 5.976644 6.187667 4.307206 45 Au 9.460379 15.538067 9.629951 46 Au 8.776885 15.463461 4.432580 47 Au 15.022302 7.619887 9.663267 48 Au 15.396559 8.414504 4.501859 49 Au 10.326529 5.319980 3.786963 50 S 11.627151 3.574049 4.693694 51 Au 10.994614 3.742841 6.955476 52 Au 11.152189 5.423200 10.158600 53 S 10.445806 3.384719 9.217494 54 Au 13.997629 12.606725 3.924571 55 S 14.816981 14.600552 4.874318 56 Au 14.917035 13.994972 7.146715 57 Au 13.262835 13.304615 10.277630 58 S 15.421913 13.725616 9.433771 59 Au 5.868614 12.153012 3.754327 60 S 3.687191 11.859477 4.595137 61 Au 4.077871 12.264872 6.884080 62 Au 5.378126 11.191078 10.078242 63 S 3.973754 12.846423 9.164082 64 Au 9.996942 9.996896 7.000705 65 C 3.666888 8.365754 3.245356 66 C 7.124351 3.079683 4.139444 67 C 2.549695 8.485456 9.576237 68 C 7.003738 4.032656 10.510269 69 C 2.262968 12.405782 9.670470 70 C 2.706626 13.305351 4.027463 71 C 7.982020 11.092454 1.425844 72 C 7.579700 10.585490 12.500223 73 C 6.260485 15.463257 10.601250 74 C 12.371431 17.107763 9.868541 75 C 11.847714 16.419675 3.500452 76 C 5.510505 16.049636 4.238036 77 C 12.080935 11.376958 1.508410 78 C 16.577348 14.728223 4.364283 79 C 15.885403 15.410329 10.000847 80 C 11.582408 11.614920 12.592450 81 C 16.555325 10.404531 10.701982 82 C 14.915798 4.303327 9.779856 83 C 14.713210 5.309409 3.460307 84 C 17.523599 10.961979 4.396868 85 C 10.247281 7.675594 1.444965 86 C 10.858991 2.006903 4.119647 87 C 11.644546 2.114799 9.787438 88 C 10.502196 7.646302 12.535482 89 H 3.167398 7.588487 2.654102 90 H 3.426257 9.359169 2.847565 91 H 3.355264 8.307177 4.293827 92 H 6.262908 2.784009 3.527400 93 H 7.547262 2.193912 4.629574 94 H 7.882596 3.564104 3.512903 95 H 3.146007 9.121544 10.240871 96 H 2.074191 7.680734 10.150668 97 H 1.778420 9.082564 9.073581 98 H 7.928360 3.579525 10.888009 99 H 6.880008 3.778257 9.452021 100 H 6.142311 3.679337 11.090434 101 H 2.210819 12.465054 10.764760 102 H 1.995038 11.399852 9.337920 103 H 1.584215 13.143452 9.224383 104 H 1.694969 13.200489 4.438983 105 H 2.666824 13.274267 2.931664 106 H 3.151069 14.246811 4.360077 107 H 7.625882 10.128976 1.806256 108 H 9.016510 11.001321 1.074513 109 H 7.343106 11.433683 0.602180 110 H 8.005680 11.522793 12.125432 111 H 8.371721 9.945952 12.908629 112 H 6.837854 10.794695 13.280426 113 H 6.376147 16.374132 11.201461 114 H 5.403072 14.878911 10.956691 115 H 6.114320 15.720072 9.546316 116 H 11.889476 17.888679 10.469842 117 H 13.281600 17.509127 9.405063 118 H 12.616452 16.244117 10.498268 119 H 11.893423 16.694960 4.559703 120 H 11.461969 17.257118 2.905663 121 H 12.848626 16.136763 3.153189 122 H 4.527623 16.125396 4.720560 123 H 5.544032 15.171951 3.581738 124 H 5.707199 16.960854 3.658509 125 H 11.534865 10.528296 1.079814 126 H 12.715483 11.835453 0.740248 127 H 11.380765 12.118316 1.907775 128 H 16.607231 14.813301 3.270809 129 H 17.150599 13.855514 4.686976 130 H 16.989746 15.637039 4.820483 131 H 15.163740 16.159239 9.664942 132 H 16.878381 15.633957 9.590872 133 H 15.929146 15.394589 11.096657 134 H 10.627041 11.197156 12.931454 135 H 12.073393 12.137149 13.423022 136 H 12.230128 10.817040 12.213527 137 H 16.474955 11.434115 11.069880 138 H 16.861845 10.415106 9.650477 139 H 17.278527 9.841011 11.304693 140 H 14.842391 3.330432 9.276699 141 H 14.023054 4.485499 10.389676 142 H 15.811801 4.321961 10.413035 143 H 14.875435 5.085091 4.520146 144 H 15.661961 5.257646 2.911932 145 H 13.993967 4.595368 3.041651 146 H 18.080121 11.761154 4.902458 147 H 16.751797 11.391873 3.747426 148 H 18.217197 10.351864 3.804508 149 H 11.249032 7.850512 1.852257 150 H 9.815107 8.616236 1.083551 151 H 10.292728 6.950209 0.623308 152 H 9.798878 1.962763 4.380808 153 H 11.398134 1.180100 4.598254 154 H 10.981934 1.952209 3.030900 155 H 12.669832 2.388863 9.525954 156 H 11.375173 1.164021 9.310504 157 H 11.545359 2.026240 10.876595 158 H 10.645456 8.652975 12.945992 159 H 10.662193 6.901083 13.324242 160 H 9.493327 7.543588 12.121515 ---------------------------------------------------------------------- Energy is -20.872643435 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0550535 -0.0000291 0.000589 0.004695 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650742Ha -20.4683315Ha 1.54E-02 8.1m 1 Ef -18978.643083Ha -20.4606729Ha 1.20E-02 8.1m 2 Ef -18978.651498Ha -20.4690883Ha 2.45E-03 8.1m 3 Ef -18978.650845Ha -20.4684351Ha 1.18E-03 8.2m 4 Ef -18978.650762Ha -20.4683519Ha 8.50E-04 8.2m 5 Ef -18978.650719Ha -20.4683092Ha 5.60E-04 8.2m 6 Ef -18978.650715Ha -20.4683053Ha 9.07E-05 8.2m 7 Ef -18978.650735Ha -20.4683251Ha 3.87E-05 8.3m 8 Ef -18978.650739Ha -20.4683294Ha 1.73E-05 8.3m 9 Ef -18978.650741Ha -20.4683306Ha 1.07E-05 8.3m 10 Ef -18978.650742Ha -20.4683320Ha 4.87E-06 8.3m 11 Ef -18978.650743Ha -20.4683329Ha 1.94E-06 8.3m 12 Ef -18978.650743Ha -20.4683334Ha 9.12E-07 8.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16167Ha -4.399eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.765257 18.362676 17.635767 -0.000279 0.000374 -0.000255 df S 12.767060 18.189519 21.097734 0.000013 -0.000061 -0.000231 df Au 17.037796 21.337584 8.759487 -0.000272 0.000128 0.000250 df S 15.063795 23.402683 5.170442 -0.000297 0.000001 0.000488 df Au 18.014223 24.432653 13.257257 0.000032 -0.000223 -0.000014 df Au 22.378800 27.362297 14.504377 -0.000609 -0.000678 0.000696 df Au 12.934917 25.846248 12.060431 0.000832 -0.000920 -0.000658 df Au 14.547120 15.365074 13.114996 0.000198 0.000104 -0.000066 df Au 9.767981 17.677090 14.150754 0.000786 -0.000108 0.000665 df Au 15.890387 10.248967 11.969517 0.000455 0.001194 -0.000643 df Au 23.243938 22.441036 13.347112 0.000153 0.000117 -0.000016 df Au 25.700111 20.000539 17.236651 0.001313 0.000281 0.000690 df Au 21.499798 25.438549 9.470284 0.000586 0.001088 -0.000705 df Au 27.924290 20.651994 12.294543 -0.001199 -0.000380 -0.000788 df Au 13.630527 20.893873 13.152195 -0.000105 0.000003 -0.000063 df S 6.794784 14.587020 15.633646 0.000432 -0.000173 0.000053 df S 31.716647 18.693999 10.762289 -0.000371 -0.000316 -0.000087 df Au 24.136682 16.912081 13.295455 -0.000184 0.000104 -0.000037 df Au 19.895086 21.728879 17.741321 0.000394 0.000023 -0.000262 df S 21.153382 24.289422 21.332868 0.000227 0.000132 -0.000480 df Au 22.019324 19.408014 8.818890 0.000191 0.000352 0.000193 df S 24.892351 20.220518 5.342561 0.000260 -0.000030 0.000647 df Au 24.457183 11.621079 14.394765 -0.000189 0.000701 0.000596 df S 20.297097 28.299928 6.108846 -0.000310 -0.000436 -0.000018 df S 21.204143 31.441714 16.088161 -0.000241 -0.000214 -0.000100 df Au 19.782325 13.340229 13.208051 0.000022 -0.000201 0.000006 df S 28.548710 10.555408 16.022504 -0.000044 0.000088 -0.000005 df Au 23.320159 13.497877 9.401404 0.000549 -0.000895 -0.000652 df S 26.490279 13.217471 6.104219 -0.000223 0.000059 -0.000058 df S 28.176267 18.163029 20.615723 -0.000423 -0.000237 -0.000145 df Au 16.354687 12.334245 16.991132 -0.000385 -0.001281 0.000600 df S 13.483167 11.056804 20.314431 0.000287 0.000401 0.000024 df S 12.341559 7.960694 10.315311 0.000034 0.000494 -0.000001 df S 12.794435 30.110203 10.523860 0.000296 -0.000204 0.000053 df Au 20.765955 16.471506 17.706805 -0.000150 -0.000365 -0.000243 df S 22.285001 13.992424 21.253489 0.000146 0.000077 -0.000192 df Au 17.871220 16.060779 8.717093 0.000292 -0.000324 0.000163 df S 17.199101 13.263049 5.153864 -0.000099 -0.000159 0.000520 df Au 14.406829 24.250746 17.057750 -0.000893 0.001021 0.000696 df Au 12.080886 17.870116 9.213527 -0.001095 -0.000127 -0.000670 df S 10.357620 15.358389 5.806719 0.000269 0.000103 -0.000003 df S 14.679184 27.280665 20.478425 0.000415 -0.000337 -0.000144 df Au 10.167607 12.782811 17.897194 -0.000192 0.000136 -0.000404 df Au 11.293314 11.691444 8.138878 0.000090 -0.000358 0.000393 df Au 17.877593 29.364691 18.199072 -0.000032 -0.000116 -0.000171 df Au 16.584960 29.222590 8.375490 -0.000132 0.000053 0.000315 df Au 28.389129 14.398578 18.261905 -0.000041 0.000197 -0.000049 df Au 29.096856 15.901435 8.507176 0.000339 0.000294 0.000443 df Au 19.514314 10.053612 7.156185 -0.000223 0.000160 -0.000060 df S 21.971706 6.753127 8.869695 -0.000021 -0.000035 0.000196 df Au 20.777875 7.072542 13.143745 -0.000130 0.000116 -0.000082 df Au 21.075033 10.248704 19.196510 -0.000109 -0.000534 -0.000132 df S 19.742080 6.396970 17.418738 -0.000063 0.000221 0.000066 df Au 26.452019 23.822367 7.416145 0.000031 -0.000105 -0.000079 df S 28.000946 27.590049 9.211796 -0.000134 0.000033 0.000341 df Au 28.189433 26.447150 13.504811 -0.000141 -0.000045 -0.000218 df Au 25.061448 25.142374 19.421634 -0.000256 0.000047 0.000149 df S 29.142581 25.939091 17.827027 0.000239 -0.000022 -0.000033 df Au 11.091746 22.966864 7.094743 0.000254 0.000076 -0.000106 df S 6.968284 22.412642 8.684281 -0.000237 -0.000184 0.000098 df Au 7.705977 23.177745 13.009542 0.000123 -0.000046 0.000117 df Au 10.163550 21.147159 19.044224 -0.000337 0.000189 -0.000073 df S 7.509025 24.274472 17.317211 0.000201 -0.000044 -0.000180 df Au 18.890923 18.891856 13.229421 0.000049 -0.000096 0.000049 df C 6.929259 15.808774 6.132570 -0.000286 0.000148 -0.000012 df C 13.463152 5.819856 7.822640 0.000040 -0.000183 -0.000018 df C 4.818348 16.035437 18.096050 -0.000185 0.000066 0.000096 df C 13.234664 7.620403 19.862071 0.000149 -0.000480 -0.000068 df C 4.276145 23.443295 18.274655 -0.000135 0.000168 0.000112 df C 5.114937 25.144114 7.610698 -0.000224 -0.000089 -0.000129 df C 15.083516 20.962059 2.694845 0.000147 -0.000166 -0.000276 df C 14.322456 20.003613 23.621785 0.000206 0.000084 0.000301 df C 11.830475 29.221506 20.033946 -0.000428 0.000127 -0.000047 df C 23.378724 32.328858 18.648553 0.000186 0.000136 0.000094 df C 22.388905 31.028932 6.614736 0.000424 0.000273 0.000005 df C 10.412976 30.328785 8.008913 -0.000113 0.000133 0.000020 df C 22.830175 21.499736 2.850756 -0.000378 0.000098 -0.000424 df C 31.327013 27.832588 8.247056 0.000070 0.000159 -0.000120 df C 30.019221 29.121783 18.899181 0.000173 -0.000047 0.000085 df C 21.887948 21.949380 23.796114 -0.000080 -0.000214 0.000315 df C 31.285347 19.661589 20.224115 0.000261 0.000305 0.000016 df C 28.186510 8.132138 18.481228 0.000099 -0.000052 -0.000024 df C 27.804233 10.033080 6.538646 0.000008 -0.000284 -0.000027 df C 33.114419 20.715103 8.309185 0.000188 0.000141 -0.000035 df C 19.364394 14.504079 2.730758 0.000161 0.000282 -0.000388 df C 20.520979 3.792040 7.784698 0.000082 -0.000121 -0.000087 df C 22.005653 3.996284 18.495476 -0.000200 -0.000152 0.000074 df C 19.846493 14.448738 23.688616 -0.000181 0.000099 0.000316 df H 5.985230 14.339455 5.014897 0.000127 0.000006 -0.000035 df H 6.474150 17.686275 5.380813 -0.000108 0.000080 0.000050 df H 6.341418 15.698648 8.114827 -0.000007 -0.000017 0.000055 df H 11.835337 5.260585 6.665463 0.000016 0.000011 0.000055 df H 14.262219 4.145572 8.748613 0.000031 -0.000081 -0.000232 df H 14.896423 6.735608 6.638937 -0.000159 -0.000019 0.000087 df H 5.946121 17.237462 19.351875 -0.000068 -0.000110 -0.000034 df H 3.919033 14.514961 19.182162 0.000036 -0.000031 -0.000021 df H 3.360597 17.163924 17.146158 -0.000108 -0.000004 0.000230 df H 14.982653 6.764283 20.575900 0.000098 -0.000159 -0.000011 df H 13.000727 7.141102 17.861123 0.000070 -0.000023 -0.000163 df H 11.606444 6.951816 20.959067 -0.000068 0.000160 0.000003 df H 4.176864 23.556396 20.342812 -0.000019 -0.000079 -0.000012 df H 3.771119 21.542030 17.645617 0.000180 0.000260 -0.000029 df H 2.992889 24.836864 17.431062 -0.000187 0.000029 0.000173 df H 3.203021 24.946138 8.388754 -0.000090 0.000050 -0.000128 df H 5.039052 25.085083 5.539663 -0.000065 0.000036 0.000018 df H 5.955797 26.922850 8.239850 -0.000025 -0.000336 0.000032 df H 14.410515 19.141314 3.415133 0.000041 0.000050 -0.000229 df H 17.038408 20.789225 2.029669 -0.000007 -0.000070 -0.000006 df H 13.875114 21.605999 1.138058 0.000231 -0.000009 -0.000082 df H 15.127677 21.774638 22.911896 0.000133 -0.000071 0.000220 df H 15.820162 18.795891 24.393948 0.000028 0.000050 0.000047 df H 12.920702 20.399423 25.096907 0.000221 -0.000056 0.000019 df H 12.048734 30.943903 21.168237 0.000126 -0.000055 0.000075 df H 10.210009 28.117029 20.706307 -0.000203 0.000025 -0.000112 df H 11.554943 29.705519 18.039297 0.000076 0.000048 -0.000091 df H 22.468087 33.804645 19.785751 -0.000001 0.000031 -0.000066 df H 25.098843 33.087852 17.772890 0.000053 0.000009 0.000209 df H 23.841685 30.695953 19.838055 -0.000093 0.000127 -0.000019 df H 22.474278 31.548531 8.617483 0.000077 -0.000020 0.000102 df H 21.659753 32.612087 5.490127 -0.000079 0.000002 -0.000046 df H 24.281198 30.494735 5.958732 0.000114 0.000011 -0.000049 df H 8.555345 30.472146 8.920524 -0.000014 0.000107 -0.000237 df H 10.476634 28.669906 6.768720 0.000096 0.000215 0.000142 df H 10.783909 32.051029 6.913315 0.000080 -0.000009 0.000088 df H 21.797232 19.896134 2.039841 -0.000025 -0.000005 -0.000024 df H 24.029388 22.366686 1.398307 -0.000099 -0.000124 -0.000025 df H 21.506716 22.900893 3.606622 -0.000060 -0.000085 -0.000174 df H 31.384004 27.993820 6.180386 0.000016 -0.000044 0.000039 df H 32.409490 26.182885 8.857754 -0.000265 0.000099 0.000002 df H 32.106952 29.550047 9.109347 0.000087 -0.000040 -0.000085 df H 28.654854 30.536463 18.263806 0.000119 -0.000350 -0.000024 df H 31.895695 29.544794 18.124112 -0.000052 0.000062 0.000131 df H 30.102472 29.092337 20.970163 -0.000027 0.000003 -0.000137 df H 20.082624 21.159213 24.437503 -0.000005 -0.000043 0.000034 df H 22.816821 22.935775 25.366128 -0.000181 -0.000074 0.000035 df H 23.112149 20.441737 23.078626 -0.000104 0.000001 0.000183 df H 31.133735 21.607610 20.919649 0.000100 0.000138 -0.000051 df H 31.863689 19.681404 18.236131 -0.000048 -0.000029 -0.000041 df H 32.652797 18.596474 21.363268 -0.000104 -0.000042 0.000037 df H 28.047100 6.293561 17.530614 0.000103 -0.000032 0.000218 df H 26.499105 8.476401 19.633347 0.000160 -0.000008 -0.000159 df H 29.880181 8.166551 19.677395 -0.000080 0.000086 -0.000073 df H 28.109415 9.610183 8.542361 0.000024 0.000061 -0.000004 df H 29.597675 9.935531 5.502257 -0.000092 0.000082 -0.000033 df H 26.445115 8.683459 5.747311 0.000000 -0.000079 0.000101 df H 34.166928 22.225121 9.264445 0.000048 0.000122 -0.000240 df H 31.655565 21.527876 7.082114 0.000109 -0.000154 0.000076 df H 34.425253 19.562174 7.189147 0.000051 0.000080 0.000056 df H 21.257698 14.834172 3.501736 -0.000038 0.000105 -0.000107 df H 18.547939 16.282314 2.047507 0.000058 0.000078 -0.000100 df H 19.451167 13.133132 1.177143 -0.000031 0.000122 -0.000051 df H 18.517670 3.710177 8.279441 0.000233 0.000122 -0.000067 df H 21.539664 2.229076 8.688974 -0.000168 0.000057 -0.000073 df H 20.752702 3.688091 5.726949 -0.000034 -0.000022 0.000124 df H 23.943141 4.514013 18.000389 -0.000416 0.000153 0.000099 df H 21.496378 2.199054 17.594759 0.000149 -0.000090 0.000089 df H 21.818731 3.828956 20.553916 -0.000067 -0.000110 -0.000101 df H 20.115961 16.351707 24.464526 0.000043 -0.000021 0.000039 df H 20.148792 13.040326 25.179881 -0.000017 0.000125 -0.000007 df H 17.940100 14.254523 22.904555 0.000004 0.000152 0.000151 df binding energy -20.8726729Ha -567.97457eV -13098.062kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6604486Ha Electrostatic = -1.4894489Ha Exchange-correlation = 7.3756418Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043395Ha ===================== Total DFT-D energy = -18979.0550829Ha Total Energy Binding E Time Iter Ef -18979.055083Ha -20.8726729Ha 8.5m 14 Df binding energy extrapolated to T=0K -20.8726729 Ha -567.97457 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 8.342615 9.717110 9.332446 2 S 6.756037 9.625479 11.164440 3 Au 9.016013 11.291363 4.635321 4 S 7.971417 12.384166 2.736080 5 Au 9.532717 12.929203 7.015438 6 Au 11.842351 14.479504 7.675386 7 Au 6.844864 13.677245 6.382105 8 Au 7.698004 8.130847 6.940157 9 Au 5.168993 9.354313 7.488256 10 Au 8.408830 5.423520 6.333995 11 Au 12.300162 11.875285 7.062987 12 Au 13.599913 10.583829 9.121243 13 Au 11.377203 13.461500 5.011458 14 Au 14.776898 10.928565 6.505992 15 Au 7.212964 11.056561 6.959842 16 S 3.595645 7.719119 8.272969 17 S 16.783727 9.892438 5.695158 18 Au 12.772582 8.949488 7.035652 19 Au 10.528026 11.498428 9.388303 20 S 11.193888 12.853409 11.288867 21 Au 11.652124 10.270278 4.666756 22 S 13.172465 10.700237 2.827161 23 Au 12.942184 6.149610 7.617382 24 S 10.740761 14.975677 3.232662 25 S 11.220749 16.638239 8.513488 26 Au 10.468356 7.059345 6.989400 27 S 15.107327 5.585682 8.478744 28 Au 12.340496 7.142769 4.975009 29 S 14.018052 6.994384 3.230214 30 S 14.910238 9.611461 10.909371 31 Au 8.654528 6.527001 8.991320 32 S 7.134985 5.851009 10.749934 33 S 6.530872 4.212618 5.458627 34 S 6.770523 15.933633 5.568987 35 Au 10.988870 8.716346 9.370038 36 S 11.792715 7.404472 11.246862 37 Au 9.457042 8.498998 4.612887 38 S 9.101372 7.018503 2.727307 39 Au 7.623766 12.832942 9.026572 40 Au 6.392930 9.456458 4.875588 41 S 5.481017 8.127310 3.072783 42 S 7.767890 14.436306 10.836716 43 Au 5.380466 6.764372 9.470787 44 Au 5.976165 6.186846 4.306909 45 Au 9.460415 15.539125 9.630534 46 Au 8.776383 15.463929 4.432118 47 Au 15.022880 7.619400 9.663784 48 Au 15.397393 8.414677 4.501804 49 Au 10.326530 5.320143 3.786890 50 S 11.626926 3.573601 4.693641 51 Au 10.995178 3.742628 6.955371 52 Au 11.152427 5.423381 10.158356 53 S 10.447059 3.385131 9.217599 54 Au 13.997806 12.606254 3.924455 55 S 14.817463 14.600025 4.874673 56 Au 14.917206 13.995229 7.146438 57 Au 13.261947 13.304772 10.277486 58 S 15.421590 13.726376 9.433657 59 Au 5.869499 12.153541 3.754376 60 S 3.687457 11.860259 4.595524 61 Au 4.077828 12.265134 6.884353 62 Au 5.378319 11.190594 10.077769 63 S 3.973605 12.845497 9.163874 64 Au 9.996646 9.997140 7.000708 65 C 3.666806 8.365643 3.245216 66 C 7.124393 3.079735 4.139563 67 C 2.549760 8.485588 9.576017 68 C 7.003483 4.032543 10.510555 69 C 2.262838 12.405657 9.670531 70 C 2.706708 13.305692 4.027408 71 C 7.981853 11.092644 1.426050 72 C 7.579117 10.585456 12.500110 73 C 6.260418 15.463355 10.601508 74 C 12.371488 17.107695 9.868389 75 C 11.847698 16.419804 3.500368 76 C 5.510309 16.049302 4.238134 77 C 12.081209 11.377170 1.508555 78 C 16.577541 14.728372 4.364154 79 C 15.885488 15.410584 10.001016 80 C 11.582603 11.615112 12.592361 81 C 16.555493 10.404465 10.702141 82 C 14.915659 4.303342 9.779844 83 C 14.713367 5.309277 3.460102 84 C 17.523396 10.961960 4.397032 85 C 10.247196 7.675228 1.445055 86 C 10.859234 2.006661 4.119485 87 C 11.644890 2.114742 9.787384 88 C 10.502312 7.645943 12.535476 89 H 3.167248 7.588113 2.653769 90 H 3.425973 9.359174 2.847404 91 H 3.355734 8.307367 4.294182 92 H 6.262990 2.783782 3.527211 93 H 7.547241 2.193742 4.629567 94 H 7.882848 3.564330 3.513174 95 H 3.146552 9.121672 10.240571 96 H 2.073863 7.680986 10.150763 97 H 1.778352 9.082757 9.073356 98 H 7.928478 3.579504 10.888298 99 H 6.879688 3.778908 9.451699 100 H 6.141866 3.678743 11.091060 101 H 2.210301 12.465508 10.764952 102 H 1.995590 11.399551 9.337659 103 H 1.583769 13.143103 9.224121 104 H 1.694966 13.200928 4.439138 105 H 2.666552 13.274454 2.931464 106 H 3.151672 14.246959 4.360341 107 H 7.625716 10.129147 1.807210 108 H 9.016337 11.001184 1.074054 109 H 7.342394 11.433402 0.602234 110 H 8.005222 11.522642 12.124453 111 H 8.371669 9.946357 12.908721 112 H 6.837341 10.794910 13.280711 113 H 6.375915 16.374808 11.201749 114 H 5.402904 14.878891 10.957306 115 H 6.114612 15.719484 9.545985 116 H 11.889600 17.888648 10.470168 117 H 13.281736 17.509337 9.405008 118 H 12.616477 16.243599 10.497847 119 H 11.892876 16.694764 4.560175 120 H 11.461848 17.257573 2.905250 121 H 12.849056 16.137119 3.153225 122 H 4.527294 16.125165 4.720538 123 H 5.543996 15.171461 3.581852 124 H 5.706599 16.960674 3.658369 125 H 11.534598 10.528580 1.079438 126 H 12.715805 11.835940 0.739952 127 H 11.380864 12.118631 1.908542 128 H 16.607700 14.813692 3.270519 129 H 17.150363 13.855386 4.687322 130 H 16.990267 15.637212 4.820459 131 H 15.163496 16.159200 9.664790 132 H 16.878475 15.634431 9.590867 133 H 15.929542 15.395002 11.096932 134 H 10.627267 11.196973 12.931770 135 H 12.074142 12.137090 13.423177 136 H 12.230423 10.817301 12.212683 137 H 16.475263 11.434255 11.070201 138 H 16.861538 10.414951 9.650145 139 H 17.279116 9.840830 11.304954 140 H 14.841886 3.330409 9.276802 141 H 14.022722 4.485518 10.389520 142 H 15.811911 4.321553 10.412829 143 H 14.874862 5.085490 4.520423 144 H 15.662415 5.257657 2.911669 145 H 13.994152 4.595088 3.041346 146 H 18.080360 11.761028 4.902533 147 H 16.751403 11.392062 3.747693 148 H 18.217059 10.351857 3.804333 149 H 11.249089 7.849906 1.853039 150 H 9.815147 8.616229 1.083494 151 H 10.293114 6.949754 0.622917 152 H 9.799129 1.963341 4.381292 153 H 11.398299 1.179576 4.598007 154 H 10.981857 1.951654 3.030571 155 H 12.670165 2.388713 9.525395 156 H 11.375393 1.163689 9.310746 157 H 11.545975 2.026196 10.876664 158 H 10.644908 8.652951 12.946070 159 H 10.662282 6.900643 13.324619 160 H 9.493492 7.543169 12.120568 ---------------------------------------------------------------------- Energy is -20.872672901 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0550829 -0.0000295 0.000647 0.004904 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650773Ha -20.4683630Ha 1.54E-02 8.5m 1 Ef -18978.643094Ha -20.4606842Ha 1.20E-02 8.5m 2 Ef -18978.651516Ha -20.4691058Ha 2.45E-03 8.6m 3 Ef -18978.650862Ha -20.4684516Ha 1.18E-03 8.6m 4 Ef -18978.650779Ha -20.4683685Ha 8.46E-04 8.6m 5 Ef -18978.650737Ha -20.4683265Ha 5.62E-04 8.6m 6 Ef -18978.650732Ha -20.4683224Ha 9.06E-05 8.6m 7 Ef -18978.650752Ha -20.4683422Ha 3.87E-05 8.7m 8 Ef -18978.650756Ha -20.4683464Ha 1.73E-05 8.7m 9 Ef -18978.650758Ha -20.4683476Ha 1.06E-05 8.7m 10 Ef -18978.650759Ha -20.4683491Ha 4.60E-06 8.7m 11 Ef -18978.650760Ha -20.4683500Ha 1.91E-06 8.7m 12 Ef -18978.650760Ha -20.4683504Ha 9.10E-07 8.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16168Ha -4.399eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.766990 18.357929 17.638667 -0.000233 0.000324 -0.000110 df S 12.767580 18.188104 21.098042 0.000172 -0.000047 -0.000217 df Au 17.041233 21.339450 8.756995 -0.000192 0.000115 0.000124 df S 15.064575 23.403439 5.169454 -0.000265 -0.000114 0.000413 df Au 18.014505 24.433437 13.257205 0.000035 -0.000160 -0.000001 df Au 22.378447 27.362346 14.504038 -0.000643 -0.000617 0.000718 df Au 12.936127 25.846650 12.060154 0.000856 -0.000848 -0.000695 df Au 14.546714 15.365055 13.114972 0.000184 0.000042 -0.000071 df Au 9.767652 17.677169 14.150268 0.000746 -0.000130 0.000682 df Au 15.888756 10.250163 11.969230 0.000361 0.001189 -0.000688 df Au 23.243192 22.440100 13.347507 0.000189 0.000124 -0.000007 df Au 25.699251 19.999530 17.237955 0.001302 0.000242 0.000752 df Au 21.499753 25.437850 9.469539 0.000560 0.001095 -0.000760 df Au 27.923889 20.651389 12.294870 -0.001161 -0.000433 -0.000815 df Au 13.630856 20.894086 13.152882 -0.000149 0.000029 -0.000050 df S 6.794321 14.587554 15.633442 0.000373 -0.000067 0.000102 df S 31.716245 18.694882 10.762278 -0.000358 -0.000162 -0.000133 df Au 24.137242 16.912104 13.295158 -0.000112 0.000093 -0.000047 df Au 19.890182 21.729918 17.743950 0.000312 -0.000010 -0.000151 df S 21.152542 24.289748 21.333735 0.000215 0.000014 -0.000425 df Au 22.019064 19.403128 8.815777 0.000180 0.000286 0.000036 df S 24.892192 20.219640 5.342031 0.000093 -0.000038 0.000601 df Au 24.457188 11.621198 14.394454 -0.000107 0.000687 0.000617 df S 20.297667 28.299498 6.108245 -0.000210 -0.000455 -0.000023 df S 21.204985 31.441606 16.088020 -0.000103 -0.000236 -0.000063 df Au 19.781547 13.340796 13.208648 -0.000007 -0.000252 0.000021 df S 28.547713 10.554468 16.022416 -0.000143 -0.000034 0.000000 df Au 23.320191 13.498564 9.401251 0.000587 -0.000854 -0.000693 df S 26.489641 13.216952 6.103490 -0.000313 -0.000043 -0.000081 df S 28.176643 18.163073 20.616402 -0.000392 -0.000121 -0.000149 df Au 16.353172 12.335386 16.992083 -0.000432 -0.001242 0.000636 df S 13.482732 11.056765 20.315757 0.000391 0.000341 0.000041 df S 12.341826 7.960185 10.315147 0.000167 0.000411 -0.000025 df S 12.793758 30.109801 10.523240 0.000185 -0.000272 -0.000008 df Au 20.769166 16.474935 17.708998 -0.000126 -0.000307 -0.000120 df S 22.285905 13.993551 21.254041 0.000089 0.000190 -0.000172 df Au 17.866622 16.062894 8.714584 0.000227 -0.000260 0.000030 df S 17.198779 13.262821 5.153547 -0.000017 -0.000048 0.000495 df Au 14.407935 24.251473 17.058590 -0.000859 0.001046 0.000755 df Au 12.081506 17.870058 9.212822 -0.001088 -0.000181 -0.000744 df S 10.357679 15.359306 5.805956 0.000243 0.000249 -0.000022 df S 14.679163 27.280994 20.479358 0.000313 -0.000376 -0.000159 df Au 10.165897 12.782332 17.898177 -0.000278 0.000139 -0.000423 df Au 11.292300 11.690542 8.137806 0.000059 -0.000428 0.000408 df Au 17.877647 29.366698 18.200304 -0.000016 -0.000057 -0.000163 df Au 16.584328 29.223334 8.374250 -0.000195 0.000097 0.000337 df Au 28.390217 14.397496 18.262860 -0.000007 0.000147 -0.000039 df Au 29.097819 15.901238 8.506464 0.000419 0.000323 0.000465 df Au 19.514537 10.053638 7.156211 -0.000194 0.000163 -0.000070 df S 21.971485 6.752440 8.869299 -0.000129 -0.000139 0.000187 df Au 20.779007 7.072077 13.143645 -0.000122 0.000106 -0.000069 df Au 21.075750 10.249736 19.196268 -0.000143 -0.000560 -0.000131 df S 19.744218 6.397376 17.418816 0.000077 0.000170 0.000092 df Au 26.452400 23.821624 7.416090 0.000035 -0.000069 -0.000084 df S 28.001881 27.589189 9.211878 -0.000012 -0.000018 0.000397 df Au 28.189885 26.447623 13.504659 -0.000139 -0.000039 -0.000243 df Au 25.060235 25.142719 19.421123 -0.000267 0.000034 0.000154 df S 29.141749 25.940336 17.826928 0.000232 0.000096 -0.000067 df Au 11.092921 22.967791 7.095072 0.000272 0.000069 -0.000117 df S 6.969044 22.414138 8.684749 -0.000269 -0.000083 0.000155 df Au 7.705810 23.178234 13.009836 0.000121 -0.000038 0.000145 df Au 10.164238 21.145913 19.043439 -0.000323 0.000212 -0.000074 df S 7.508557 24.273068 17.317172 0.000069 -0.000146 -0.000242 df Au 18.890353 18.892353 13.229357 0.000034 -0.000070 0.000053 df C 6.929487 15.808482 6.132314 -0.000116 0.000092 -0.000023 df C 13.463209 5.820095 7.822874 -0.000032 -0.000024 0.000136 df C 4.818630 16.035624 18.095542 -0.000042 -0.000029 -0.000071 df C 13.234103 7.620802 19.862687 0.000163 -0.000234 -0.000045 df C 4.276048 23.442919 18.274635 0.000022 0.000208 0.000083 df C 5.115306 25.144790 7.610751 -0.000152 -0.000194 -0.000104 df C 15.083065 20.962567 2.695477 0.000144 0.000069 -0.000023 df C 14.321241 20.003436 23.621268 0.000026 -0.000037 0.000093 df C 11.830848 29.221463 20.034489 -0.000218 -0.000025 -0.000031 df C 23.378670 32.328600 18.648167 0.000023 0.000073 -0.000079 df C 22.388413 31.028782 6.614558 0.000246 0.000065 -0.000026 df C 10.412684 30.328057 8.009061 0.000045 0.000096 0.000187 df C 22.831055 21.499984 2.851478 -0.000089 -0.000024 -0.000084 df C 31.327286 27.832715 8.246964 -0.000121 0.000147 -0.000088 df C 30.019217 29.122292 18.899388 0.000142 -0.000200 0.000059 df C 21.888376 21.949945 23.795627 -0.000145 -0.000009 0.000078 df C 31.285309 19.661159 20.224403 0.000033 0.000190 0.000034 df C 28.186130 8.132141 18.481213 0.000139 0.000086 -0.000105 df C 27.804418 10.033188 6.538278 -0.000018 -0.000143 -0.000050 df C 33.113888 20.714964 8.309516 0.000075 0.000002 0.000130 df C 19.364051 14.503126 2.731342 -0.000056 0.000155 -0.000124 df C 20.521342 3.791718 7.784493 0.000179 0.000046 -0.000037 df C 22.006496 3.996303 18.495316 -0.000327 -0.000029 0.000012 df C 19.846918 14.448031 23.688249 0.000013 0.000011 0.000123 df H 5.984928 14.338857 5.014443 0.000027 -0.000114 -0.000165 df H 6.473657 17.686180 5.380491 -0.000127 0.000181 0.000012 df H 6.342293 15.698980 8.115288 -0.000024 0.000005 0.000219 df H 11.835491 5.260199 6.665084 -0.000092 -0.000055 -0.000023 df H 14.262174 4.145329 8.748793 0.000053 -0.000164 -0.000184 df H 14.897020 6.736013 6.639342 -0.000071 0.000048 0.000037 df H 5.947117 17.237793 19.351344 0.000041 -0.000037 0.000041 df H 3.918446 14.515476 19.182329 -0.000061 -0.000132 0.000067 df H 3.360590 17.164307 17.145583 -0.000191 0.000033 0.000165 df H 14.982660 6.764358 20.576345 0.000247 -0.000227 0.000074 df H 13.000099 7.142322 17.860898 0.000048 -0.000036 -0.000389 df H 11.605836 6.950674 20.960084 -0.000249 0.000043 0.000148 df H 4.175931 23.557239 20.343110 -0.000042 -0.000022 0.000129 df H 3.771912 21.541237 17.645250 0.000216 0.000171 -0.000123 df H 2.992247 24.836175 17.430428 -0.000284 0.000107 0.000146 df H 3.203093 24.946950 8.389147 -0.000216 0.000036 -0.000098 df H 5.038628 25.085435 5.539342 -0.000103 0.000017 -0.000124 df H 5.956879 26.923442 8.240246 0.000066 -0.000267 0.000113 df H 14.410207 19.141608 3.417050 -0.000031 -0.000115 -0.000142 df H 17.038030 20.789032 2.028845 0.000176 -0.000083 -0.000075 df H 13.873624 21.605478 1.138263 0.000115 0.000041 -0.000242 df H 15.126672 21.774425 22.909968 0.000221 0.000058 0.000120 df H 15.820055 18.796601 24.394135 0.000156 -0.000044 0.000096 df H 12.919617 20.399855 25.097308 0.000087 -0.000014 0.000212 df H 12.048207 30.945040 21.168572 0.000121 0.000154 0.000229 df H 10.209937 28.117057 20.707471 -0.000333 -0.000059 -0.000039 df H 11.555401 29.704390 18.038962 0.000073 0.000061 -0.000303 df H 22.468321 33.804498 19.786368 -0.000049 0.000163 0.000035 df H 25.099064 33.088219 17.772650 0.000146 0.000064 0.000147 df H 23.841840 30.694938 19.837299 -0.000083 -0.000005 0.000041 df H 22.473205 31.548166 8.618058 0.000080 0.000013 0.000321 df H 21.659641 32.612765 5.489537 -0.000131 0.000201 -0.000187 df H 24.281783 30.495445 5.958916 0.000303 -0.000022 -0.000125 df H 8.554719 30.471594 8.920691 -0.000101 0.000136 -0.000195 df H 10.476446 28.668815 6.768789 0.000118 0.000115 0.000087 df H 10.782760 32.050696 6.912983 0.000080 0.000110 0.000023 df H 21.796797 19.896740 2.039194 -0.000171 -0.000216 -0.000142 df H 24.029997 22.367653 1.397916 0.000054 -0.000004 -0.000272 df H 21.507035 22.901483 3.608102 -0.000248 0.000093 -0.000051 df H 31.384842 27.994536 6.179893 0.000032 0.000003 -0.000115 df H 32.409346 26.182581 8.858325 -0.000256 -0.000008 0.000084 df H 32.107841 29.550389 9.109375 0.000166 0.000085 -0.000046 df H 28.654299 30.536770 18.263595 0.000017 -0.000308 -0.000103 df H 31.895937 29.545646 18.123987 0.000079 0.000102 0.000097 df H 30.103200 29.093108 20.970772 0.000011 0.000007 0.000009 df H 20.083118 21.158926 24.438053 -0.000174 -0.000113 0.000095 df H 22.818320 22.935700 25.366330 -0.000076 0.000014 0.000209 df H 23.112747 20.442232 23.076956 0.000013 -0.000123 0.000101 df H 31.134248 21.607664 20.920226 0.000099 0.000285 0.000018 df H 31.863170 19.681155 18.235703 -0.000021 -0.000030 -0.000230 df H 32.653866 18.596230 21.363612 0.000054 -0.000128 0.000169 df H 28.046072 6.293431 17.530598 0.000096 -0.000062 0.000190 df H 26.498363 8.476451 19.633273 0.000063 0.000004 -0.000150 df H 29.880413 8.165761 19.677073 0.000026 0.000063 -0.000025 df H 28.108382 9.610858 8.542754 -0.000001 0.000058 0.000164 df H 29.598487 9.935496 5.501910 0.000057 0.000061 -0.000156 df H 26.445507 8.682959 5.746675 -0.000077 -0.000148 0.000053 df H 34.167310 22.224802 9.264774 0.000113 0.000179 -0.000183 df H 31.654775 21.528385 7.082530 0.000004 -0.000118 0.000013 df H 34.424916 19.562087 7.188788 0.000164 0.000016 -0.000025 df H 21.257755 14.832980 3.503190 0.000161 0.000117 0.000000 df H 18.548032 16.282148 2.047505 -0.000039 0.000272 -0.000176 df H 19.451877 13.132267 1.176576 0.000001 -0.000035 -0.000275 df H 18.517880 3.711051 8.280352 0.000115 0.000188 0.000004 df H 21.540096 2.228034 8.688584 -0.000081 -0.000075 -0.000027 df H 20.752564 3.687097 5.726240 0.000002 -0.000057 -0.000033 df H 23.944183 4.513574 17.999294 -0.000337 0.000205 0.000042 df H 21.496642 2.198541 17.595116 0.000131 -0.000213 0.000056 df H 21.819964 3.828967 20.554149 -0.000096 -0.000135 0.000013 df H 20.114883 16.351649 24.464681 0.000061 0.000161 0.000102 df H 20.148940 13.039483 25.180460 0.000017 -0.000029 0.000195 df H 17.940467 14.253575 22.902761 -0.000175 0.000158 0.000035 df binding energy -20.8727001Ha -567.97531eV -13098.079kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6567522Ha Electrostatic = -1.4913681Ha Exchange-correlation = 7.3738476Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043497Ha ===================== Total DFT-D energy = -18979.0551101Ha Total Energy Binding E Time Iter Ef -18979.055110Ha -20.8727001Ha 8.9m 14 Df binding energy extrapolated to T=0K -20.8727001 Ha -567.97531 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 8.343532 9.714598 9.333980 2 S 6.756312 9.624730 11.164603 3 Au 9.017832 11.292351 4.634002 4 S 7.971830 12.384567 2.735557 5 Au 9.532865 12.929618 7.015411 6 Au 11.842164 14.479530 7.675207 7 Au 6.845504 13.677458 6.381959 8 Au 7.697790 8.130837 6.940144 9 Au 5.168819 9.354355 7.487999 10 Au 8.407967 5.424153 6.333844 11 Au 12.299767 11.874789 7.063196 12 Au 13.599458 10.583295 9.121933 13 Au 11.377179 13.461130 5.011064 14 Au 14.776686 10.928245 6.506165 15 Au 7.213138 11.056674 6.960205 16 S 3.595400 7.719401 8.272861 17 S 16.783514 9.892905 5.695152 18 Au 12.772878 8.949500 7.035495 19 Au 10.525431 11.498977 9.389694 20 S 11.193443 12.853581 11.289326 21 Au 11.651987 10.267693 4.665108 22 S 13.172381 10.699773 2.826881 23 Au 12.942186 6.149673 7.617217 24 S 10.741063 14.975449 3.232344 25 S 11.221195 16.638181 8.513413 26 Au 10.467944 7.059645 6.989716 27 S 15.106799 5.585184 8.478698 28 Au 12.340514 7.143132 4.974928 29 S 14.017714 6.994110 3.229828 30 S 14.910437 9.611484 10.909730 31 Au 8.653726 6.527605 8.991823 32 S 7.134754 5.850988 10.750635 33 S 6.531013 4.212348 5.458541 34 S 6.770165 15.933421 5.568659 35 Au 10.990569 8.718160 9.371198 36 S 11.793193 7.405068 11.247154 37 Au 9.454609 8.500117 4.611559 38 S 9.101202 7.018382 2.727139 39 Au 7.624351 12.833327 9.027017 40 Au 6.393258 9.456427 4.875215 41 S 5.481048 8.127795 3.072380 42 S 7.767878 14.436480 10.837210 43 Au 5.379561 6.764119 9.471307 44 Au 5.975628 6.186368 4.306342 45 Au 9.460443 15.540187 9.631186 46 Au 8.776049 15.464322 4.431462 47 Au 15.023456 7.618827 9.664289 48 Au 15.397902 8.414573 4.501427 49 Au 10.326648 5.320156 3.786904 50 S 11.626809 3.573237 4.693431 51 Au 10.995777 3.742382 6.955317 52 Au 11.152806 5.423927 10.158228 53 S 10.448190 3.385346 9.217641 54 Au 13.998007 12.605860 3.924426 55 S 14.817957 14.599570 4.874716 56 Au 14.917445 13.995479 7.146358 57 Au 13.261305 13.304954 10.277215 58 S 15.421150 13.727035 9.433604 59 Au 5.870121 12.154031 3.754550 60 S 3.687859 11.861051 4.595772 61 Au 4.077739 12.265393 6.884509 62 Au 5.378683 11.189935 10.077354 63 S 3.973357 12.844755 9.163853 64 Au 9.996344 9.997402 7.000674 65 C 3.666926 8.365489 3.245081 66 C 7.124424 3.079862 4.139687 67 C 2.549909 8.485687 9.575749 68 C 7.003186 4.032754 10.510881 69 C 2.262787 12.405459 9.670520 70 C 2.706903 13.306050 4.027436 71 C 7.981614 11.092913 1.426385 72 C 7.578475 10.585363 12.499837 73 C 6.260615 15.463332 10.601795 74 C 12.371459 17.107558 9.868185 75 C 11.847438 16.419724 3.500273 76 C 5.510155 16.048917 4.238213 77 C 12.081674 11.377301 1.508937 78 C 16.577686 14.728438 4.364105 79 C 15.885486 15.410853 10.001125 80 C 11.582830 11.615411 12.592104 81 C 16.555472 10.404237 10.702293 82 C 14.915458 4.303344 9.779837 83 C 14.713464 5.309334 3.459908 84 C 17.523115 10.961887 4.397206 85 C 10.247014 7.674724 1.445364 86 C 10.859427 2.006491 4.119376 87 C 11.645336 2.114752 9.787300 88 C 10.502537 7.645569 12.535282 89 H 3.167087 7.587796 2.653529 90 H 3.425712 9.359124 2.847233 91 H 3.356197 8.307542 4.294426 92 H 6.263072 2.783578 3.527010 93 H 7.547217 2.193613 4.629662 94 H 7.883164 3.564544 3.513389 95 H 3.147079 9.121847 10.240290 96 H 2.073552 7.681259 10.150852 97 H 1.778348 9.082960 9.073052 98 H 7.928482 3.579544 10.888533 99 H 6.879356 3.779554 9.451580 100 H 6.141544 3.678138 11.091599 101 H 2.209807 12.465954 10.765110 102 H 1.996010 11.399131 9.337464 103 H 1.583429 13.142738 9.223785 104 H 1.695004 13.201357 4.439345 105 H 2.666327 13.274640 2.931294 106 H 3.152245 14.247272 4.360550 107 H 7.625553 10.129303 1.808225 108 H 9.016137 11.001082 1.073618 109 H 7.341606 11.433127 0.602343 110 H 8.004690 11.522529 12.123433 111 H 8.371612 9.946733 12.908820 112 H 6.836767 10.795138 13.280924 113 H 6.375637 16.375410 11.201926 114 H 5.402866 14.878906 10.957922 115 H 6.114855 15.718886 9.545808 116 H 11.889723 17.888570 10.470495 117 H 13.281853 17.509531 9.404881 118 H 12.616558 16.243062 10.497447 119 H 11.892308 16.694571 4.560480 120 H 11.461788 17.257932 2.904938 121 H 12.849366 16.137494 3.153323 122 H 4.526963 16.124873 4.720627 123 H 5.543896 15.170883 3.581889 124 H 5.705991 16.960498 3.658193 125 H 11.534368 10.528902 1.079095 126 H 12.716127 11.836452 0.739745 127 H 11.381033 12.118943 1.909325 128 H 16.608143 14.814070 3.270258 129 H 17.150287 13.855225 4.687624 130 H 16.990738 15.637392 4.820473 131 H 15.163202 16.159363 9.664678 132 H 16.878603 15.634882 9.590801 133 H 15.929927 15.395410 11.097255 134 H 10.627529 11.196822 12.932061 135 H 12.074935 12.137050 13.423284 136 H 12.230739 10.817563 12.211799 137 H 16.475535 11.434284 11.070507 138 H 16.861263 10.414819 9.649918 139 H 17.279682 9.840701 11.305137 140 H 14.841342 3.330340 9.276793 141 H 14.022330 4.485545 10.389481 142 H 15.812034 4.321135 10.412658 143 H 14.874315 5.085847 4.520630 144 H 15.662845 5.257638 2.911485 145 H 13.994360 4.594824 3.041010 146 H 18.080562 11.760859 4.902707 147 H 16.750986 11.392331 3.747914 148 H 18.216881 10.351810 3.804143 149 H 11.249120 7.849275 1.853808 150 H 9.815196 8.616142 1.083493 151 H 10.293490 6.949297 0.622617 152 H 9.799240 1.963804 4.381774 153 H 11.398528 1.179025 4.597801 154 H 10.981784 1.951127 3.030196 155 H 12.670716 2.388480 9.524816 156 H 11.375533 1.163418 9.310935 157 H 11.546628 2.026202 10.876787 158 H 10.644338 8.652920 12.946151 159 H 10.662360 6.900197 13.324926 160 H 9.493686 7.542667 12.119619 ---------------------------------------------------------------------- Energy is -20.872700076 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0551101 -0.0000272 0.000601 0.005547 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650797Ha -20.4683865Ha 1.54E-02 8.9m 1 Ef -18978.643111Ha -20.4607006Ha 1.20E-02 8.9m 2 Ef -18978.651535Ha -20.4691246Ha 2.45E-03 9.0m 3 Ef -18978.650878Ha -20.4684682Ha 1.17E-03 9.0m 4 Ef -18978.650795Ha -20.4683850Ha 8.38E-04 9.0m 5 Ef -18978.650754Ha -20.4683440Ha 5.59E-04 9.0m 6 Ef -18978.650750Ha -20.4683404Ha 9.05E-05 9.0m 7 Ef -18978.650770Ha -20.4683601Ha 3.87E-05 9.1m 8 Ef -18978.650774Ha -20.4683643Ha 1.73E-05 9.1m 9 Ef -18978.650776Ha -20.4683655Ha 1.06E-05 9.1m 10 Ef -18978.650777Ha -20.4683671Ha 4.50E-06 9.1m 11 Ef -18978.650778Ha -20.4683679Ha 1.89E-06 9.1m 12 Ef -18978.650778Ha -20.4683683Ha 9.11E-07 9.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16170Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.769107 18.352521 17.641788 -0.000143 0.000273 0.000021 df S 12.767831 18.186705 21.098671 0.000291 0.000027 -0.000161 df Au 17.045081 21.341285 8.754279 -0.000078 0.000060 0.000018 df S 15.065715 23.404403 5.167879 -0.000155 -0.000232 0.000229 df Au 18.014758 24.434428 13.257144 0.000036 -0.000089 0.000015 df Au 22.378149 27.362056 14.503497 -0.000668 -0.000623 0.000704 df Au 12.937520 25.846756 12.059989 0.000891 -0.000847 -0.000699 df Au 14.546062 15.365026 13.115033 0.000156 -0.000014 -0.000078 df Au 9.767532 17.677447 14.149596 0.000756 -0.000117 0.000668 df Au 15.887222 10.251637 11.969064 0.000318 0.001218 -0.000703 df Au 23.242152 22.438956 13.347930 0.000225 0.000145 -0.000001 df Au 25.698271 19.998611 17.239074 0.001264 0.000226 0.000761 df Au 21.499871 25.436941 9.469133 0.000547 0.001065 -0.000753 df Au 27.923155 20.650824 12.295414 -0.001181 -0.000465 -0.000809 df Au 13.631410 20.894268 13.153666 -0.000202 0.000060 -0.000038 df S 6.793362 14.588155 15.633109 0.000180 0.000064 0.000122 df S 31.716292 18.695957 10.762420 -0.000207 0.000064 -0.000128 df Au 24.137931 16.912018 13.294902 -0.000036 0.000070 -0.000057 df Au 19.884635 21.731039 17.746860 0.000212 -0.000073 -0.000052 df S 21.151401 24.290093 21.335208 0.000140 -0.000149 -0.000258 df Au 22.018547 19.397624 8.812531 0.000107 0.000200 -0.000082 df S 24.891944 20.218807 5.340655 -0.000139 -0.000019 0.000380 df Au 24.456824 11.621440 14.393954 -0.000086 0.000700 0.000605 df S 20.298502 28.299717 6.107660 -0.000056 -0.000304 -0.000010 df S 21.205943 31.441818 16.087983 0.000066 -0.000179 0.000000 df Au 19.780753 13.341732 13.209245 -0.000006 -0.000305 0.000024 df S 28.546899 10.553587 16.022346 -0.000186 -0.000132 -0.000003 df Au 23.319971 13.499240 9.401460 0.000595 -0.000812 -0.000671 df S 26.489464 13.216503 6.102857 -0.000285 -0.000123 -0.000064 df S 28.177597 18.163216 20.617301 -0.000233 0.000055 -0.000116 df Au 16.351595 12.336618 16.992918 -0.000464 -0.001191 0.000639 df S 13.481676 11.056251 20.317075 0.000391 0.000163 0.000013 df S 12.341826 7.959146 10.314979 0.000275 0.000184 -0.000023 df S 12.792851 30.109767 10.522595 0.000008 -0.000260 -0.000038 df Au 20.772708 16.478928 17.711395 -0.000119 -0.000223 -0.000002 df S 22.286732 13.994418 21.254861 -0.000031 0.000221 -0.000130 df Au 17.861505 16.065445 8.711970 0.000172 -0.000136 -0.000073 df S 17.198464 13.262605 5.152534 0.000089 0.000122 0.000321 df Au 14.409105 24.252124 17.059164 -0.000824 0.001033 0.000746 df Au 12.082226 17.870249 9.212454 -0.001062 -0.000207 -0.000757 df S 10.357393 15.359842 5.805209 0.000135 0.000298 -0.000017 df S 14.678754 27.281904 20.480548 0.000090 -0.000306 -0.000148 df Au 10.164510 12.781639 17.899774 -0.000229 0.000085 -0.000339 df Au 11.291164 11.690197 8.136134 -0.000003 -0.000343 0.000317 df Au 17.877717 29.368856 18.201811 -0.000005 -0.000006 -0.000140 df Au 16.583950 29.223969 8.372497 -0.000185 0.000109 0.000296 df Au 28.391357 14.396182 18.263905 0.000024 0.000057 -0.000046 df Au 29.098235 15.900583 8.505087 0.000362 0.000219 0.000355 df Au 19.515011 10.053441 7.156343 -0.000111 0.000090 -0.000038 df S 21.971441 6.751935 8.868634 -0.000220 -0.000176 0.000132 df Au 20.780352 7.071458 13.143620 -0.000119 0.000088 -0.000024 df Au 21.076724 10.251571 19.196187 -0.000119 -0.000441 -0.000060 df S 19.746334 6.397599 17.418758 0.000152 0.000044 0.000072 df Au 26.452768 23.820921 7.416151 0.000057 0.000020 -0.000050 df S 28.002852 27.588313 9.211411 0.000099 -0.000058 0.000341 df Au 28.190539 26.448164 13.504835 -0.000112 -0.000048 -0.000174 df Au 25.059321 25.143055 19.420370 -0.000147 0.000038 0.000103 df S 29.140556 25.941488 17.826927 0.000151 0.000151 -0.000101 df Au 11.093781 22.968689 7.095593 0.000147 0.000036 -0.000069 df S 6.970221 22.415804 8.685015 -0.000226 0.000014 0.000176 df Au 7.705484 23.178791 13.009945 0.000106 -0.000043 0.000120 df Au 10.165374 21.144297 19.042707 -0.000245 0.000166 -0.000040 df S 7.508016 24.271805 17.317485 -0.000103 -0.000184 -0.000250 df Au 18.889715 18.892949 13.229218 0.000019 -0.000040 0.000043 df C 6.929901 15.808098 6.132052 0.000080 0.000022 -0.000021 df C 13.463340 5.820344 7.822974 -0.000110 0.000138 0.000243 df C 4.818960 16.035887 18.095067 0.000103 -0.000135 -0.000192 df C 13.233372 7.621547 19.863409 0.000140 0.000065 -0.000023 df C 4.275933 23.442270 18.274521 0.000156 0.000228 0.000037 df C 5.115888 25.145712 7.610934 -0.000080 -0.000264 -0.000058 df C 15.082442 20.963023 2.696162 0.000108 0.000273 0.000218 df C 14.319928 20.003276 23.620619 -0.000124 -0.000149 -0.000124 df C 11.831504 29.221384 20.035117 0.000053 -0.000166 -0.000012 df C 23.378628 32.328236 18.647830 -0.000157 0.000006 -0.000215 df C 22.387617 31.028484 6.614388 0.000004 -0.000157 -0.000052 df C 10.412273 30.327171 8.009010 0.000208 0.000060 0.000298 df C 22.832075 21.500274 2.852348 0.000218 -0.000162 0.000273 df C 31.327709 27.832680 8.246957 -0.000281 0.000117 -0.000025 df C 30.019049 29.123051 18.899547 0.000101 -0.000300 0.000015 df C 21.888984 21.950549 23.795028 -0.000181 0.000192 -0.000169 df C 31.285191 19.660508 20.224679 -0.000205 0.000026 0.000042 df C 28.185566 8.132011 18.481318 0.000150 0.000194 -0.000157 df C 27.804587 10.033493 6.537917 -0.000044 0.000028 -0.000052 df C 33.113250 20.714856 8.309725 -0.000038 -0.000144 0.000244 df C 19.363728 14.501956 2.732112 -0.000256 0.000001 0.000156 df C 20.521531 3.791322 7.784310 0.000225 0.000189 0.000018 df C 22.007781 3.996347 18.495137 -0.000397 0.000077 -0.000044 df C 19.847378 14.447266 23.687707 0.000195 -0.000054 -0.000088 df H 5.984605 14.338402 5.014219 -0.000044 -0.000181 -0.000251 df H 6.473272 17.685839 5.380146 -0.000146 0.000241 -0.000010 df H 6.343241 15.699308 8.115463 -0.000021 0.000029 0.000300 df H 11.835772 5.259876 6.664706 -0.000173 -0.000101 -0.000068 df H 14.262062 4.145287 8.749188 0.000063 -0.000222 -0.000119 df H 14.897729 6.736368 6.639714 0.000006 0.000102 -0.000005 df H 5.948092 17.238183 19.350736 0.000126 0.000017 0.000095 df H 3.917920 14.516189 19.182420 -0.000134 -0.000199 0.000126 df H 3.360838 17.164671 17.144804 -0.000242 0.000048 0.000092 df H 14.982307 6.764716 20.576684 0.000323 -0.000276 0.000128 df H 12.999376 7.143648 17.861205 0.000041 -0.000025 -0.000484 df H 11.605535 6.949440 20.960937 -0.000320 -0.000039 0.000218 df H 4.174998 23.558123 20.343227 -0.000051 0.000040 0.000244 df H 3.772449 21.540187 17.645056 0.000240 0.000095 -0.000204 df H 2.991929 24.835297 17.429574 -0.000347 0.000169 0.000131 df H 3.203453 24.947784 8.389687 -0.000331 0.000024 -0.000077 df H 5.038321 25.085808 5.539207 -0.000136 -0.000009 -0.000246 df H 5.957915 26.924417 8.240503 0.000137 -0.000209 0.000177 df H 14.409928 19.142070 3.419236 -0.000083 -0.000227 -0.000074 df H 17.037362 20.788927 2.028076 0.000324 -0.000078 -0.000115 df H 13.871909 21.604869 1.138795 0.000035 0.000084 -0.000348 df H 15.125323 21.774126 22.907810 0.000280 0.000145 0.000033 df H 15.819750 18.797417 24.394231 0.000255 -0.000121 0.000132 df H 12.918402 20.400319 25.097408 -0.000032 0.000017 0.000372 df H 12.047511 30.946011 21.168605 0.000100 0.000260 0.000312 df H 10.210305 28.117198 20.708727 -0.000400 -0.000104 0.000009 df H 11.555789 29.703128 18.039050 0.000077 0.000053 -0.000406 df H 22.468628 33.804117 19.786970 -0.000081 0.000256 0.000102 df H 25.099105 33.088514 17.772247 0.000215 0.000110 0.000079 df H 23.842116 30.693892 19.836457 -0.000079 -0.000106 0.000082 df H 22.471967 31.547770 8.618217 0.000079 0.000014 0.000409 df H 21.659685 32.613194 5.489185 -0.000133 0.000301 -0.000256 df H 24.281965 30.496251 5.959299 0.000422 -0.000031 -0.000175 df H 8.554194 30.470829 8.921097 -0.000174 0.000163 -0.000132 df H 10.476085 28.667528 6.768748 0.000135 0.000020 0.000033 df H 10.781452 32.050200 6.912604 0.000085 0.000209 -0.000020 df H 21.796562 19.897690 2.038695 -0.000266 -0.000362 -0.000218 df H 24.030539 22.368667 1.397893 0.000162 0.000074 -0.000439 df H 21.507717 22.901961 3.609692 -0.000375 0.000212 0.000040 df H 31.385688 27.995267 6.179566 0.000030 0.000051 -0.000241 df H 32.409543 26.182275 8.858798 -0.000250 -0.000089 0.000150 df H 32.108569 29.550628 9.109463 0.000231 0.000191 -0.000021 df H 28.653701 30.537508 18.263524 -0.000080 -0.000259 -0.000174 df H 31.896077 29.546425 18.123736 0.000219 0.000142 0.000063 df H 30.103941 29.093924 20.971361 0.000052 0.000005 0.000167 df H 20.083908 21.158768 24.438513 -0.000309 -0.000154 0.000131 df H 22.819988 22.935580 25.366254 0.000001 0.000084 0.000337 df H 23.113355 20.442910 23.075083 0.000095 -0.000205 0.000041 df H 31.134685 21.607323 20.920787 0.000096 0.000373 0.000067 df H 31.862658 19.680926 18.235574 -0.000015 -0.000026 -0.000322 df H 32.654900 18.596137 21.363728 0.000148 -0.000162 0.000245 df H 28.044864 6.293336 17.530344 0.000092 -0.000093 0.000144 df H 26.497508 8.476497 19.633404 -0.000035 0.000019 -0.000130 df H 29.880587 8.164855 19.676745 0.000146 0.000050 0.000025 df H 28.107312 9.611491 8.542924 -0.000030 0.000064 0.000267 df H 29.599229 9.935395 5.501781 0.000161 0.000036 -0.000250 df H 26.446046 8.682612 5.745948 -0.000134 -0.000216 0.000012 df H 34.167558 22.224239 9.265320 0.000159 0.000209 -0.000107 df H 31.653951 21.529076 7.082946 -0.000083 -0.000084 -0.000041 df H 34.424338 19.561973 7.188437 0.000250 -0.000035 -0.000078 df H 21.257597 14.831583 3.504697 0.000274 0.000114 0.000070 df H 18.548216 16.281591 2.047729 -0.000120 0.000403 -0.000220 df H 19.452619 13.131424 1.176361 0.000022 -0.000134 -0.000421 df H 18.517944 3.711702 8.281288 -0.000002 0.000244 0.000069 df H 21.540625 2.227045 8.688193 0.000015 -0.000215 0.000022 df H 20.752392 3.686122 5.725560 0.000048 -0.000085 -0.000191 df H 23.945725 4.512837 17.998094 -0.000250 0.000245 -0.000011 df H 21.496768 2.198285 17.595422 0.000095 -0.000313 0.000018 df H 21.821413 3.829147 20.554361 -0.000135 -0.000157 0.000130 df H 20.113654 16.351371 24.464728 0.000069 0.000294 0.000153 df H 20.149058 13.038669 25.180763 0.000047 -0.000151 0.000354 df H 17.941094 14.252362 22.900854 -0.000285 0.000161 -0.000054 df binding energy -20.8727274Ha -567.97605eV -13098.096kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6503725Ha Electrostatic = -1.4966534Ha Exchange-correlation = 7.3727352Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043591Ha ===================== Total DFT-D energy = -18979.0551375Ha Total Energy Binding E Time Iter Ef -18979.055137Ha -20.8727274Ha 9.3m 14 Df binding energy extrapolated to T=0K -20.8727274 Ha -567.97605 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 8.344652 9.711736 9.335632 2 S 6.756445 9.623990 11.164936 3 Au 9.019869 11.293322 4.632565 4 S 7.972433 12.385077 2.734724 5 Au 9.532999 12.930142 7.015378 6 Au 11.842006 14.479376 7.674920 7 Au 6.846241 13.677514 6.381871 8 Au 7.697445 8.130821 6.940177 9 Au 5.168755 9.354502 7.487644 10 Au 8.407156 5.424933 6.333756 11 Au 12.299217 11.874184 7.063420 12 Au 13.598940 10.582809 9.122525 13 Au 11.377242 13.460649 5.010849 14 Au 14.776297 10.927945 6.506453 15 Au 7.213431 11.056770 6.960620 16 S 3.594892 7.719719 8.272685 17 S 16.783539 9.893474 5.695228 18 Au 12.773243 8.949454 7.035359 19 Au 10.522496 11.499571 9.391234 20 S 11.192839 12.853764 11.290106 21 Au 11.651714 10.264781 4.663391 22 S 13.172249 10.699332 2.826153 23 Au 12.941994 6.149801 7.616952 24 S 10.741505 14.975565 3.232035 25 S 11.221702 16.638293 8.513394 26 Au 10.467523 7.060141 6.990031 27 S 15.106368 5.584718 8.478660 28 Au 12.340397 7.143490 4.975038 29 S 14.017621 6.993872 3.229493 30 S 14.910942 9.611560 10.910206 31 Au 8.652892 6.528257 8.992265 32 S 7.134196 5.850716 10.751333 33 S 6.531013 4.211799 5.458452 34 S 6.769685 15.933402 5.568318 35 Au 10.992444 8.720273 9.372467 36 S 11.793631 7.405527 11.247588 37 Au 9.451901 8.501467 4.610176 38 S 9.101035 7.018268 2.726604 39 Au 7.624970 12.833671 9.027321 40 Au 6.393639 9.456529 4.875021 41 S 5.480897 8.128078 3.071984 42 S 7.767662 14.436962 10.837840 43 Au 5.378827 6.763752 9.472153 44 Au 5.975026 6.186186 4.305457 45 Au 9.460480 15.541329 9.631983 46 Au 8.775849 15.464658 4.430535 47 Au 15.024059 7.618131 9.664842 48 Au 15.398123 8.414226 4.500698 49 Au 10.326899 5.320052 3.786974 50 S 11.626786 3.572970 4.693079 51 Au 10.996488 3.742055 6.955304 52 Au 11.153322 5.424898 10.158185 53 S 10.449310 3.385463 9.217610 54 Au 13.998202 12.605489 3.924458 55 S 14.818471 14.599107 4.874469 56 Au 14.917791 13.995766 7.146451 57 Au 13.260822 13.305132 10.276817 58 S 15.420518 13.727644 9.433603 59 Au 5.870576 12.154507 3.754826 60 S 3.688482 11.861933 4.595912 61 Au 4.077566 12.265688 6.884566 62 Au 5.379284 11.189080 10.076967 63 S 3.973071 12.844086 9.164018 64 Au 9.996007 9.997718 7.000600 65 C 3.667145 8.365285 3.244942 66 C 7.124493 3.079993 4.139740 67 C 2.550084 8.485826 9.575497 68 C 7.002799 4.033149 10.511264 69 C 2.262726 12.405115 9.670460 70 C 2.707211 13.306538 4.027533 71 C 7.981285 11.093154 1.426748 72 C 7.577780 10.585278 12.499493 73 C 6.260962 15.463291 10.602127 74 C 12.371437 17.107366 9.868007 75 C 11.847017 16.419567 3.500183 76 C 5.509937 16.048448 4.238185 77 C 12.082214 11.377455 1.509397 78 C 16.577909 14.728420 4.364102 79 C 15.885397 15.411255 10.001210 80 C 11.583152 11.615730 12.591786 81 C 16.555410 10.403893 10.702439 82 C 14.915159 4.303275 9.779892 83 C 14.713554 5.309496 3.459716 84 C 17.522777 10.961830 4.397317 85 C 10.246844 7.674105 1.445771 86 C 10.859527 2.006281 4.119279 87 C 11.646016 2.114776 9.787205 88 C 10.502780 7.645164 12.534995 89 H 3.166917 7.587555 2.653410 90 H 3.425508 9.358943 2.847051 91 H 3.356699 8.307716 4.294518 92 H 6.263221 2.783407 3.526810 93 H 7.547158 2.193591 4.629871 94 H 7.883539 3.564732 3.513585 95 H 3.147594 9.122054 10.239968 96 H 2.073274 7.681636 10.150899 97 H 1.778479 9.083153 9.072640 98 H 7.928296 3.579734 10.888712 99 H 6.878974 3.780256 9.451743 100 H 6.141385 3.677485 11.092050 101 H 2.209314 12.466422 10.765172 102 H 1.996294 11.398576 9.337361 103 H 1.583261 13.142273 9.223333 104 H 1.695194 13.201799 4.439631 105 H 2.666164 13.274838 2.931222 106 H 3.152793 14.247788 4.360686 107 H 7.625406 10.129547 1.809382 108 H 9.015783 11.001026 1.073211 109 H 7.340698 11.432804 0.602624 110 H 8.003976 11.522371 12.122291 111 H 8.371451 9.947165 12.908871 112 H 6.836124 10.795384 13.280976 113 H 6.375268 16.375924 11.201944 114 H 5.403061 14.878980 10.958586 115 H 6.115060 15.718218 9.545854 116 H 11.889886 17.888368 10.470813 117 H 13.281874 17.509687 9.404668 118 H 12.616705 16.242508 10.497001 119 H 11.891653 16.694361 4.560564 120 H 11.461812 17.258159 2.904752 121 H 12.849463 16.137921 3.153525 122 H 4.526685 16.124468 4.720841 123 H 5.543705 15.170203 3.581867 124 H 5.705299 16.960236 3.657992 125 H 11.534244 10.529404 1.078831 126 H 12.716413 11.836989 0.739733 127 H 11.381394 12.119196 1.910167 128 H 16.608591 14.814457 3.270086 129 H 17.150392 13.855063 4.687874 130 H 16.991123 15.637519 4.820520 131 H 15.162885 16.159753 9.664641 132 H 16.878677 15.635295 9.590668 133 H 15.930319 15.395841 11.097566 134 H 10.627946 11.196738 12.932304 135 H 12.075817 12.136986 13.423244 136 H 12.231060 10.817922 12.210808 137 H 16.475766 11.434103 11.070803 138 H 16.860992 10.414698 9.649850 139 H 17.280229 9.840652 11.305198 140 H 14.840703 3.330290 9.276658 141 H 14.021878 4.485569 10.389550 142 H 15.812126 4.320655 10.412485 143 H 14.873749 5.086182 4.520721 144 H 15.663238 5.257584 2.911417 145 H 13.994645 4.594641 3.040625 146 H 18.080693 11.760561 4.902996 147 H 16.750550 11.392696 3.748134 148 H 18.216575 10.351750 3.803957 149 H 11.249036 7.848536 1.854606 150 H 9.815293 8.615847 1.083612 151 H 10.293883 6.948851 0.622503 152 H 9.799274 1.964148 4.382269 153 H 11.398808 1.178501 4.597594 154 H 10.981693 1.950612 3.029836 155 H 12.671532 2.388091 9.524181 156 H 11.375600 1.163282 9.311096 157 H 11.547395 2.026297 10.876899 158 H 10.643687 8.652773 12.946176 159 H 10.662423 6.899767 13.325086 160 H 9.494018 7.542025 12.118610 ---------------------------------------------------------------------- Energy is -20.872727422 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0551375 -0.0000273 0.000484 0.006403 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650809Ha -20.4683986Ha 1.54E-02 9.3m 1 Ef -18978.643128Ha -20.4607181Ha 1.20E-02 9.3m 2 Ef -18978.651549Ha -20.4691393Ha 2.44E-03 9.4m 3 Ef -18978.650891Ha -20.4684805Ha 1.16E-03 9.4m 4 Ef -18978.650807Ha -20.4683971Ha 8.27E-04 9.4m 5 Ef -18978.650767Ha -20.4683574Ha 5.52E-04 9.4m 6 Ef -18978.650765Ha -20.4683549Ha 9.05E-05 9.4m 7 Ef -18978.650785Ha -20.4683746Ha 3.87E-05 9.5m 8 Ef -18978.650789Ha -20.4683788Ha 1.73E-05 9.5m 9 Ef -18978.650790Ha -20.4683800Ha 1.06E-05 9.5m 10 Ef -18978.650792Ha -20.4683815Ha 4.57E-06 9.5m 11 Ef -18978.650792Ha -20.4683823Ha 1.90E-06 9.6m 12 Ef -18978.650793Ha -20.4683828Ha 9.15E-07 9.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16172Ha -4.401eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.771721 18.346193 17.645294 -0.000002 0.000217 0.000141 df S 12.767727 18.185175 21.099575 0.000351 0.000132 -0.000090 df Au 17.049419 21.343083 8.751137 0.000064 -0.000038 -0.000082 df S 15.067159 23.405744 5.165825 0.000008 -0.000313 -0.000003 df Au 18.014952 24.435769 13.257072 0.000034 -0.000003 0.000034 df Au 22.377948 27.361435 14.502751 -0.000686 -0.000689 0.000657 df Au 12.939131 25.846604 12.059894 0.000939 -0.000906 -0.000675 df Au 14.545026 15.364919 13.115233 0.000110 -0.000069 -0.000085 df Au 9.767601 17.677959 14.148741 0.000808 -0.000073 0.000628 df Au 15.885734 10.253411 11.968987 0.000316 0.001279 -0.000692 df Au 23.240677 22.437468 13.348400 0.000256 0.000174 0.000001 df Au 25.697197 19.997789 17.240002 0.001201 0.000232 0.000720 df Au 21.500181 25.435823 9.469130 0.000548 0.000998 -0.000684 df Au 27.922081 20.650272 12.296187 -0.001248 -0.000480 -0.000774 df Au 13.632330 20.894390 13.154596 -0.000260 0.000094 -0.000028 df S 6.792093 14.588759 15.632627 -0.000098 0.000191 0.000091 df S 31.716586 18.697057 10.762692 0.000040 0.000316 -0.000056 df Au 24.138861 16.911766 13.294728 0.000050 0.000033 -0.000068 df Au 19.878232 21.732307 17.750245 0.000094 -0.000166 0.000046 df S 21.149998 24.290646 21.337191 0.000011 -0.000311 -0.000038 df Au 22.017767 19.391322 8.808981 -0.000025 0.000092 -0.000171 df S 24.891839 20.217964 5.338599 -0.000369 0.000012 0.000065 df Au 24.456041 11.621782 14.393264 -0.000123 0.000738 0.000559 df S 20.299490 28.300411 6.107081 0.000112 -0.000041 0.000012 df S 21.206911 31.442253 16.088000 0.000233 -0.000062 0.000056 df Au 19.779855 13.343238 13.209859 0.000023 -0.000353 0.000015 df S 28.546230 10.552809 16.022321 -0.000171 -0.000196 -0.000029 df Au 23.319454 13.499901 9.402083 0.000569 -0.000769 -0.000582 df S 26.489696 13.216172 6.102295 -0.000161 -0.000163 -0.000021 df S 28.179010 18.163267 20.618394 -0.000006 0.000250 -0.000049 df Au 16.349911 12.337936 16.993633 -0.000481 -0.001128 0.000607 df S 13.479933 11.055435 20.318466 0.000299 -0.000075 -0.000049 df S 12.341459 7.957781 10.314761 0.000338 -0.000136 0.000023 df S 12.791856 30.110061 10.521872 -0.000195 -0.000179 -0.000015 df Au 20.776704 16.483693 17.714135 -0.000131 -0.000110 0.000112 df S 22.287635 13.995065 21.255935 -0.000177 0.000175 -0.000088 df Au 17.855656 16.068509 8.709107 0.000125 0.000047 -0.000153 df S 17.198059 13.262198 5.150987 0.000188 0.000309 0.000061 df Au 14.410358 24.252732 17.059479 -0.000788 0.000981 0.000672 df Au 12.083044 17.870719 9.212483 -0.001015 -0.000203 -0.000703 df S 10.356864 15.359995 5.804436 -0.000018 0.000255 0.000004 df S 14.678184 27.283377 20.482020 -0.000193 -0.000161 -0.000109 df Au 10.163277 12.780801 17.902028 -0.000073 -0.000015 -0.000166 df Au 11.289967 11.690299 8.133844 -0.000088 -0.000134 0.000140 df Au 17.877839 29.371225 18.203691 0.000001 0.000037 -0.000101 df Au 16.583765 29.224496 8.370141 -0.000111 0.000095 0.000197 df Au 28.392551 14.394635 18.265125 0.000052 -0.000059 -0.000060 df Au 29.098170 15.899617 8.503060 0.000193 0.000013 0.000135 df Au 19.515736 10.053126 7.156493 0.000012 -0.000030 0.000019 df S 21.971594 6.751613 8.867734 -0.000276 -0.000132 0.000054 df Au 20.782031 7.070605 13.143631 -0.000119 0.000058 0.000045 df Au 21.077878 10.254240 19.196166 -0.000053 -0.000198 0.000070 df S 19.748562 6.397823 17.418584 0.000149 -0.000115 0.000011 df Au 26.453011 23.820150 7.416265 0.000082 0.000138 0.000008 df S 28.003837 27.587337 9.210446 0.000171 -0.000083 0.000198 df Au 28.191448 26.448858 13.505258 -0.000063 -0.000066 -0.000031 df Au 25.058529 25.143280 19.419426 0.000065 0.000047 0.000015 df S 29.138957 25.942622 17.827043 0.000010 0.000135 -0.000135 df Au 11.094539 22.969569 7.096207 -0.000081 -0.000024 0.000021 df S 6.971890 22.417724 8.685099 -0.000113 0.000092 0.000168 df Au 7.704919 23.179490 13.009911 0.000074 -0.000057 0.000049 df Au 10.167050 21.142362 19.041993 -0.000110 0.000069 0.000022 df S 7.507556 24.270545 17.318160 -0.000270 -0.000161 -0.000212 df Au 18.888975 18.893695 13.229001 0.000006 -0.000004 0.000021 df C 6.930310 15.807610 6.131783 0.000210 -0.000045 -0.000009 df C 13.463638 5.820487 7.822808 -0.000157 0.000229 0.000247 df C 4.819243 16.036354 18.094732 0.000184 -0.000202 -0.000204 df C 13.232395 7.622380 19.864247 0.000085 0.000286 -0.000011 df C 4.275678 23.441196 18.274342 0.000191 0.000213 0.000002 df C 5.116717 25.147066 7.611234 -0.000048 -0.000254 -0.000020 df C 15.081618 20.963239 2.696722 0.000058 0.000351 0.000336 df C 14.318553 20.003265 23.619995 -0.000193 -0.000197 -0.000244 df C 11.832224 29.221455 20.035832 0.000268 -0.000227 0.000002 df C 23.378761 32.327782 18.647685 -0.000272 -0.000033 -0.000245 df C 22.386677 31.028280 6.614270 -0.000198 -0.000294 -0.000066 df C 10.411571 30.326074 8.008606 0.000296 0.000038 0.000298 df C 22.832997 21.500801 2.853057 0.000408 -0.000247 0.000489 df C 31.328488 27.832441 8.246982 -0.000326 0.000084 0.000029 df C 30.018673 29.124239 18.899701 0.000076 -0.000287 -0.000015 df C 21.889877 21.951019 23.794509 -0.000172 0.000299 -0.000313 df C 31.285256 19.659720 20.224926 -0.000344 -0.000117 0.000037 df C 28.184759 8.131661 18.481633 0.000134 0.000226 -0.000136 df C 27.804830 10.033858 6.537571 -0.000042 0.000148 -0.000037 df C 33.112540 20.714906 8.309685 -0.000101 -0.000228 0.000245 df C 19.363637 14.500631 2.732851 -0.000353 -0.000114 0.000325 df C 20.521455 3.790704 7.784100 0.000196 0.000222 0.000043 df C 22.009731 3.996363 18.494967 -0.000365 0.000105 -0.000065 df C 19.847696 14.446428 23.687149 0.000284 -0.000082 -0.000212 df H 5.984224 14.338114 5.014293 -0.000065 -0.000165 -0.000270 df H 6.473125 17.685129 5.379760 -0.000144 0.000213 0.000000 df H 6.344273 15.699638 8.115302 0.000015 0.000052 0.000267 df H 11.836285 5.259648 6.664335 -0.000200 -0.000113 -0.000056 df H 14.261834 4.145589 8.749853 0.000039 -0.000209 -0.000058 df H 14.898551 6.736631 6.640074 0.000043 0.000130 -0.000019 df H 5.949022 17.238632 19.349987 0.000169 0.000023 0.000102 df H 3.917501 14.517217 19.182383 -0.000158 -0.000205 0.000131 df H 3.361475 17.164991 17.143751 -0.000220 0.000008 0.000029 df H 14.981492 6.765556 20.576911 0.000274 -0.000264 0.000130 df H 12.998489 7.145097 17.862138 0.000053 0.000022 -0.000405 df H 11.605574 6.948048 20.961626 -0.000244 -0.000068 0.000189 df H 4.174070 23.559053 20.343040 -0.000038 0.000106 0.000284 df H 3.772629 21.538816 17.645123 0.000256 0.000061 -0.000260 df H 2.992134 24.834112 17.428396 -0.000347 0.000191 0.000140 df H 3.204348 24.948618 8.390450 -0.000388 0.000010 -0.000078 df H 5.038203 25.086211 5.539399 -0.000160 -0.000048 -0.000300 df H 5.958860 26.925913 8.240550 0.000175 -0.000188 0.000215 df H 14.409698 19.142829 3.421808 -0.000099 -0.000232 -0.000041 df H 17.036204 20.788945 2.027397 0.000365 -0.000044 -0.000094 df H 13.869882 21.604108 1.139853 0.000025 0.000106 -0.000343 df H 15.123461 21.773649 22.905331 0.000283 0.000140 -0.000026 df H 15.819071 18.798431 24.394118 0.000269 -0.000145 0.000121 df H 12.917045 20.400820 25.097017 -0.000091 0.000020 0.000440 df H 12.046581 30.946825 21.168260 0.000061 0.000217 0.000296 df H 10.211312 28.117447 20.710146 -0.000348 -0.000082 0.000013 df H 11.556069 29.701698 18.039643 0.000097 0.000012 -0.000354 df H 22.469062 33.803372 19.787545 -0.000081 0.000278 0.000108 df H 25.098817 33.088673 17.771625 0.000204 0.000121 0.000023 df H 23.842562 30.692831 19.835466 -0.000096 -0.000143 0.000078 df H 22.470488 31.547369 8.617913 0.000068 -0.000032 0.000321 df H 21.659903 32.613346 5.489112 -0.000073 0.000264 -0.000226 df H 24.281566 30.497138 5.959952 0.000397 -0.000006 -0.000176 df H 8.553901 30.469745 8.921804 -0.000182 0.000185 -0.000067 df H 10.475479 28.666029 6.768602 0.000148 -0.000038 0.000004 df H 10.779881 32.049394 6.912174 0.000090 0.000251 -0.000015 df H 21.796653 19.899176 2.038440 -0.000254 -0.000369 -0.000204 df H 24.030972 22.369743 1.398420 0.000177 0.000068 -0.000453 df H 21.508949 22.902259 3.611452 -0.000373 0.000208 0.000073 df H 31.386564 27.996010 6.179525 0.000003 0.000094 -0.000285 df H 32.410218 26.182009 8.859122 -0.000265 -0.000117 0.000191 df H 32.108992 29.550643 9.109638 0.000255 0.000236 -0.000027 df H 28.653122 30.538798 18.263688 -0.000143 -0.000228 -0.000224 df H 31.895914 29.547025 18.123322 0.000317 0.000161 0.000046 df H 30.104678 29.094791 20.971790 0.000092 -0.000007 0.000277 df H 20.085176 21.158808 24.438820 -0.000348 -0.000134 0.000112 df H 22.821889 22.935372 25.365719 0.000018 0.000107 0.000356 df H 23.113957 20.443892 23.072913 0.000106 -0.000198 0.000016 df H 31.134975 21.606409 20.921336 0.000091 0.000338 0.000075 df H 31.862168 19.680714 18.235802 -0.000044 -0.000022 -0.000278 df H 32.655923 18.596229 21.363547 0.000143 -0.000120 0.000239 df H 28.043393 6.293412 17.529782 0.000095 -0.000088 0.000093 df H 26.496568 8.476512 19.633763 -0.000110 0.000035 -0.000115 df H 29.880591 8.163752 19.676371 0.000245 0.000048 0.000057 df H 28.106188 9.612052 8.542801 -0.000066 0.000085 0.000270 df H 29.599886 9.935201 5.501962 0.000182 0.000011 -0.000292 df H 26.446795 8.682607 5.745099 -0.000138 -0.000241 -0.000002 df H 34.167587 22.223290 9.266137 0.000155 0.000170 -0.000032 df H 31.653117 21.529997 7.083404 -0.000126 -0.000072 -0.000062 df H 34.423368 19.561861 7.188114 0.000278 -0.000054 -0.000077 df H 21.257135 14.829885 3.506300 0.000241 0.000084 0.000085 df H 18.548536 16.280442 2.048304 -0.000156 0.000397 -0.000200 df H 19.453414 13.130603 1.176668 0.000025 -0.000128 -0.000423 df H 18.517918 3.712029 8.282230 -0.000072 0.000291 0.000116 df H 21.541226 2.226289 8.687759 0.000092 -0.000306 0.000047 df H 20.752145 3.685202 5.725056 0.000096 -0.000097 -0.000287 df H 23.947894 4.511641 17.996765 -0.000185 0.000261 -0.000053 df H 21.496730 2.198477 17.595684 0.000049 -0.000344 -0.000008 df H 21.823195 3.829608 20.554418 -0.000183 -0.000167 0.000199 df H 20.112231 16.350701 24.464536 0.000068 0.000308 0.000156 df H 20.149136 13.037925 25.180632 0.000066 -0.000190 0.000410 df H 17.942106 14.250783 22.898779 -0.000266 0.000165 -0.000097 df binding energy -20.8727544Ha -567.97679eV -13098.113kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6393108Ha Electrostatic = -1.5076277Ha Exchange-correlation = 7.3726334Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043717Ha ===================== Total DFT-D energy = -18979.0551645Ha Total Energy Binding E Time Iter Ef -18979.055164Ha -20.8727544Ha 9.7m 14 Df binding energy extrapolated to T=0K -20.8727544 Ha -567.97679 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 8.346035 9.708387 9.337488 2 S 6.756390 9.623180 11.165415 3 Au 9.022164 11.294273 4.630902 4 S 7.973197 12.385786 2.733637 5 Au 9.533102 12.930852 7.015340 6 Au 11.841900 14.479048 7.674525 7 Au 6.847094 13.677434 6.381821 8 Au 7.696897 8.130765 6.940282 9 Au 5.168792 9.354773 7.487191 10 Au 8.406368 5.425871 6.333715 11 Au 12.298437 11.873397 7.063669 12 Au 13.598371 10.582374 9.123016 13 Au 11.377406 13.460058 5.010848 14 Au 14.775729 10.927654 6.506862 15 Au 7.213918 11.056835 6.961112 16 S 3.594221 7.720039 8.272430 17 S 16.783694 9.894056 5.695371 18 Au 12.773735 8.949321 7.035267 19 Au 10.519107 11.500242 9.393025 20 S 11.192097 12.854056 11.291155 21 Au 11.651300 10.261446 4.661512 22 S 13.172194 10.698886 2.825065 23 Au 12.941580 6.149982 7.616587 24 S 10.742027 14.975933 3.231728 25 S 11.222214 16.638523 8.513403 26 Au 10.467049 7.060937 6.990356 27 S 15.106014 5.584306 8.478647 28 Au 12.340124 7.143840 4.975368 29 S 14.017743 6.993697 3.229195 30 S 14.911690 9.611587 10.910784 31 Au 8.652000 6.528955 8.992643 32 S 7.133273 5.850284 10.752069 33 S 6.530819 4.211076 5.458336 34 S 6.769158 15.933558 5.567935 35 Au 10.994558 8.722795 9.373917 36 S 11.794108 7.405870 11.248156 37 Au 9.448806 8.503089 4.608661 38 S 9.100821 7.018053 2.725785 39 Au 7.625633 12.833993 9.027488 40 Au 6.394072 9.456777 4.875036 41 S 5.480616 8.128159 3.071575 42 S 7.767360 14.437741 10.838618 43 Au 5.378174 6.763308 9.473345 44 Au 5.974393 6.186240 4.304245 45 Au 9.460545 15.542583 9.632979 46 Au 8.775750 15.464937 4.429288 47 Au 15.024691 7.617313 9.665488 48 Au 15.398088 8.413715 4.499626 49 Au 10.327283 5.319885 3.787053 50 S 11.626867 3.572800 4.692603 51 Au 10.997377 3.741603 6.955310 52 Au 11.153933 5.426310 10.158174 53 S 10.450489 3.385582 9.217518 54 Au 13.998331 12.605081 3.924518 55 S 14.818992 14.598590 4.873958 56 Au 14.918272 13.996133 7.146675 57 Au 13.260402 13.305251 10.276318 58 S 15.419672 13.728244 9.433665 59 Au 5.870977 12.154972 3.755151 60 S 3.689365 11.862948 4.595957 61 Au 4.077267 12.266058 6.884549 62 Au 5.380171 11.188056 10.076589 63 S 3.972828 12.843419 9.164376 64 Au 9.995615 9.998113 7.000486 65 C 3.667362 8.365027 3.244800 66 C 7.124650 3.080069 4.139652 67 C 2.550234 8.486073 9.575320 68 C 7.002282 4.033590 10.511707 69 C 2.262591 12.404547 9.670365 70 C 2.707650 13.307254 4.027692 71 C 7.980848 11.093268 1.427044 72 C 7.577052 10.585272 12.499163 73 C 6.261343 15.463328 10.602506 74 C 12.371507 17.107126 9.867930 75 C 11.846520 16.419459 3.500121 76 C 5.509566 16.047867 4.237972 77 C 12.082701 11.377734 1.509773 78 C 16.578322 14.728293 4.364115 79 C 15.885198 15.411884 10.001291 80 C 11.583624 11.615979 12.591512 81 C 16.555445 10.403476 10.702570 82 C 14.914732 4.303090 9.780059 83 C 14.713682 5.309689 3.459533 84 C 17.522402 10.961856 4.397296 85 C 10.246795 7.673403 1.446163 86 C 10.859486 2.005954 4.119169 87 C 11.647048 2.114784 9.787115 88 C 10.502949 7.644721 12.534699 89 H 3.166715 7.587403 2.653450 90 H 3.425430 9.358567 2.846847 91 H 3.357245 8.307891 4.294433 92 H 6.263492 2.783286 3.526614 93 H 7.547038 2.193751 4.630223 94 H 7.883973 3.564872 3.513776 95 H 3.148087 9.122291 10.239572 96 H 2.073052 7.682180 10.150880 97 H 1.778816 9.083322 9.072082 98 H 7.927864 3.580178 10.888832 99 H 6.878504 3.781022 9.452236 100 H 6.141405 3.676749 11.092415 101 H 2.208822 12.466914 10.765073 102 H 1.996389 11.397850 9.337397 103 H 1.583369 13.141646 9.222710 104 H 1.695668 13.202240 4.440035 105 H 2.666102 13.275051 2.931324 106 H 3.153293 14.248579 4.360711 107 H 7.625284 10.129949 1.810743 108 H 9.015171 11.001036 1.072852 109 H 7.339625 11.432402 0.603184 110 H 8.002991 11.522119 12.120979 111 H 8.371092 9.947701 12.908811 112 H 6.835406 10.795649 13.280770 113 H 6.374776 16.376354 11.201761 114 H 5.403594 14.879112 10.959337 115 H 6.115209 15.717462 9.546168 116 H 11.890116 17.887974 10.471118 117 H 13.281722 17.509772 9.404339 118 H 12.616940 16.241947 10.496477 119 H 11.890870 16.694149 4.560403 120 H 11.461927 17.258240 2.904713 121 H 12.849251 16.138390 3.153871 122 H 4.526529 16.123894 4.721215 123 H 5.543385 15.169409 3.581790 124 H 5.704467 16.959809 3.657765 125 H 11.534292 10.530191 1.078696 126 H 12.716643 11.837558 0.740012 127 H 11.382046 12.119353 1.911098 128 H 16.609054 14.814851 3.270064 129 H 17.150749 13.854923 4.688046 130 H 16.991347 15.637527 4.820613 131 H 15.162579 16.160436 9.664727 132 H 16.878591 15.635612 9.590449 133 H 15.930709 15.396300 11.097793 134 H 10.628617 11.196759 12.932467 135 H 12.076823 12.136876 13.422960 136 H 12.231379 10.818442 12.209660 137 H 16.475919 11.433619 11.071094 138 H 16.860733 10.414585 9.649971 139 H 17.280770 9.840700 11.305102 140 H 14.839924 3.330330 9.276361 141 H 14.021380 4.485577 10.389740 142 H 15.812128 4.320071 10.412287 143 H 14.873154 5.086479 4.520656 144 H 15.663585 5.257482 2.911513 145 H 13.995041 4.594638 3.040175 146 H 18.080708 11.760058 4.903429 147 H 16.750108 11.393184 3.748376 148 H 18.216062 10.351691 3.803786 149 H 11.248791 7.847637 1.855454 150 H 9.815463 8.615239 1.083916 151 H 10.294304 6.948416 0.622666 152 H 9.799260 1.964321 4.382767 153 H 11.399126 1.178102 4.597364 154 H 10.981562 1.950125 3.029569 155 H 12.672680 2.387458 9.523478 156 H 11.375580 1.163384 9.311235 157 H 11.548337 2.026541 10.876929 158 H 10.642934 8.652418 12.946075 159 H 10.662464 6.899373 13.325017 160 H 9.494554 7.541190 12.117512 ---------------------------------------------------------------------- Energy is -20.872754412 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0551645 -0.0000270 0.000489 0.005802 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650805Ha -20.4683948Ha 1.54E-02 9.7m 1 Ef -18978.643141Ha -20.4607306Ha 1.20E-02 9.8m 2 Ef -18978.651546Ha -20.4691358Ha 2.44E-03 9.8m 3 Ef -18978.650892Ha -20.4684822Ha 1.15E-03 9.8m 4 Ef -18978.650809Ha -20.4683990Ha 8.17E-04 9.8m 5 Ef -18978.650771Ha -20.4683609Ha 5.46E-04 9.8m 6 Ef -18978.650770Ha -20.4683597Ha 9.06E-05 9.9m 7 Ef -18978.650789Ha -20.4683794Ha 3.87E-05 9.9m 8 Ef -18978.650794Ha -20.4683835Ha 1.73E-05 9.9m 9 Ef -18978.650795Ha -20.4683847Ha 1.06E-05 9.9m 10 Ef -18978.650796Ha -20.4683862Ha 4.52E-06 9.9m 11 Ef -18978.650797Ha -20.4683871Ha 1.89E-06 10.0m 12 Ef -18978.650798Ha -20.4683875Ha 9.18E-07 10.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16172Ha -4.401eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774138 18.340390 17.648326 0.000146 0.000168 0.000220 df S 12.767212 18.183734 21.100489 0.000329 0.000208 -0.000044 df Au 17.053099 21.344455 8.748298 0.000186 -0.000141 -0.000159 df S 15.068421 23.407272 5.163977 0.000146 -0.000307 -0.000163 df Au 18.015015 24.437160 13.256989 0.000027 0.000078 0.000052 df Au 22.377939 27.360693 14.502011 -0.000692 -0.000779 0.000597 df Au 12.940531 25.846305 12.059864 0.000985 -0.000992 -0.000639 df Au 14.543800 15.364753 13.115573 0.000056 -0.000108 -0.000088 df Au 9.767792 17.678588 14.147942 0.000878 -0.000022 0.000578 df Au 15.884643 10.254997 11.969000 0.000346 0.001346 -0.000667 df Au 23.239003 22.435886 13.348811 0.000264 0.000194 -0.000003 df Au 25.696355 19.997277 17.240523 0.001135 0.000255 0.000646 df Au 21.500627 25.434818 9.469543 0.000563 0.000920 -0.000579 df Au 27.920989 20.649873 12.296991 -0.001330 -0.000482 -0.000729 df Au 13.633537 20.894372 13.155467 -0.000295 0.000113 -0.000023 df S 6.791105 14.589110 15.632136 -0.000324 0.000253 0.000011 df S 31.716785 18.697659 10.762946 0.000261 0.000470 0.000064 df Au 24.139816 16.911399 13.294721 0.000124 -0.000007 -0.000074 df Au 19.872520 21.733525 17.753311 -0.000007 -0.000256 0.000125 df S 21.148784 24.291480 21.339029 -0.000112 -0.000383 0.000120 df Au 22.017015 19.385762 8.805973 -0.000165 -0.000002 -0.000219 df S 24.892164 20.217270 5.336630 -0.000471 0.000032 -0.000175 df Au 24.455026 11.622079 14.392580 -0.000197 0.000785 0.000497 df S 20.300243 28.301137 6.106629 0.000209 0.000196 0.000028 df S 21.207503 31.442678 16.088015 0.000320 0.000060 0.000061 df Au 19.778998 13.345126 13.210354 0.000065 -0.000371 -0.000004 df S 28.545833 10.552379 16.022389 -0.000105 -0.000203 -0.000075 df Au 23.318745 13.500356 9.402947 0.000518 -0.000738 -0.000457 df S 26.490150 13.216078 6.101899 -0.000005 -0.000143 0.000018 df S 28.180332 18.162995 20.619355 0.000167 0.000365 0.000022 df Au 16.348519 12.338969 16.994058 -0.000477 -0.001070 0.000551 df S 13.477965 11.054753 20.319677 0.000161 -0.000251 -0.000107 df S 12.340719 7.956738 10.314473 0.000317 -0.000397 0.000104 df S 12.791218 30.110542 10.521176 -0.000330 -0.000065 0.000066 df Au 20.780254 16.488094 17.716543 -0.000157 0.000003 0.000190 df S 22.288571 13.995394 21.256986 -0.000271 0.000083 -0.000065 df Au 17.850428 16.071228 8.706678 0.000094 0.000229 -0.000198 df S 17.197547 13.261466 5.149517 0.000225 0.000418 -0.000144 df Au 14.411377 24.253194 17.059504 -0.000762 0.000911 0.000561 df Au 12.083722 17.871366 9.212907 -0.000963 -0.000172 -0.000603 df S 10.356369 15.359776 5.803789 -0.000138 0.000147 0.000019 df S 14.677889 27.284948 20.483403 -0.000391 -0.000022 -0.000055 df Au 10.162295 12.780139 17.904299 0.000105 -0.000112 0.000019 df Au 11.289111 11.690623 8.131603 -0.000159 0.000090 -0.000041 df Au 17.878005 29.373220 18.205519 -0.000002 0.000062 -0.000053 df Au 16.583731 29.224790 8.367768 -0.000011 0.000066 0.000080 df Au 28.393480 14.393315 18.266280 0.000070 -0.000149 -0.000065 df Au 29.097775 15.898812 8.501035 0.000007 -0.000193 -0.000092 df Au 19.516460 10.052909 7.156535 0.000115 -0.000125 0.000059 df S 21.971965 6.751504 8.866875 -0.000268 -0.000033 -0.000007 df Au 20.783713 7.069697 13.143603 -0.000115 0.000020 0.000105 df Au 21.078832 10.256946 19.196055 0.000015 0.000055 0.000198 df S 19.750441 6.398182 17.418400 0.000067 -0.000225 -0.000057 df Au 26.452979 23.819364 7.416332 0.000085 0.000221 0.000050 df S 28.004550 27.586477 9.209327 0.000169 -0.000078 0.000041 df Au 28.192391 26.449600 13.505679 -0.000008 -0.000079 0.000113 df Au 25.057812 25.143263 19.418614 0.000255 0.000043 -0.000062 df S 29.137428 25.943525 17.827294 -0.000118 0.000063 -0.000149 df Au 11.095287 22.970254 7.096639 -0.000292 -0.000087 0.000098 df S 6.973599 22.419425 8.684987 0.000008 0.000120 0.000135 df Au 7.704225 23.180217 13.009816 0.000028 -0.000072 -0.000031 df Au 10.168828 21.140686 19.041415 0.000029 -0.000026 0.000085 df S 7.507474 24.269514 17.319027 -0.000342 -0.000091 -0.000145 df Au 18.888305 18.894416 13.228776 -0.000003 0.000027 -0.000003 df C 6.930477 15.807152 6.131574 0.000186 -0.000077 0.000004 df C 13.464090 5.820423 7.822367 -0.000134 0.000181 0.000126 df C 4.819355 16.036996 18.094647 0.000141 -0.000181 -0.000079 df C 13.231382 7.622888 19.864992 0.000025 0.000288 -0.000015 df C 4.275315 23.439873 18.274153 0.000080 0.000158 0.000008 df C 5.117638 25.148606 7.611577 -0.000081 -0.000153 -0.000016 df C 15.080781 20.963066 2.696921 0.000027 0.000233 0.000240 df C 14.317486 20.003479 23.619636 -0.000137 -0.000135 -0.000174 df C 11.832649 29.221774 20.036453 0.000288 -0.000160 0.000001 df C 23.379147 32.327351 18.647827 -0.000241 -0.000015 -0.000132 df C 22.385966 31.028401 6.614273 -0.000229 -0.000253 -0.000062 df C 10.410653 30.325004 8.007891 0.000240 0.000041 0.000164 df C 22.833419 21.501565 2.853215 0.000346 -0.000213 0.000409 df C 31.329529 27.832017 8.247000 -0.000208 0.000070 0.000034 df C 30.018130 29.125622 18.899824 0.000086 -0.000144 -0.000004 df C 21.890896 21.951126 23.794321 -0.000117 0.000230 -0.000245 df C 31.285668 19.659073 20.225070 -0.000284 -0.000149 0.000022 df C 28.183873 8.131142 18.482090 0.000102 0.000155 -0.000032 df C 27.805127 10.034095 6.537332 -0.000003 0.000134 -0.000015 df C 33.111946 20.715177 8.309367 -0.000068 -0.000182 0.000112 df C 19.363939 14.499534 2.733238 -0.000274 -0.000110 0.000261 df C 20.521094 3.789982 7.783906 0.000100 0.000098 0.000014 df C 22.011966 3.996359 18.494846 -0.000226 0.000018 -0.000028 df C 19.847683 14.445722 23.686803 0.000214 -0.000061 -0.000158 df H 5.983835 14.338038 5.014690 -0.000028 -0.000065 -0.000211 df H 6.473341 17.684208 5.379391 -0.000109 0.000086 0.000044 df H 6.345090 15.699870 8.114866 0.000072 0.000066 0.000127 df H 11.836964 5.259587 6.664031 -0.000158 -0.000079 0.000014 df H 14.261549 4.146213 8.750656 -0.000020 -0.000111 -0.000031 df H 14.899292 6.736697 6.640325 0.000019 0.000119 0.000006 df H 5.949646 17.239058 19.349272 0.000151 -0.000028 0.000052 df H 3.917323 14.518359 19.182215 -0.000122 -0.000143 0.000076 df H 3.362389 17.165231 17.142648 -0.000118 -0.000084 0.000005 df H 14.980441 6.766773 20.576983 0.000095 -0.000176 0.000077 df H 12.997596 7.146257 17.863425 0.000077 0.000095 -0.000176 df H 11.605870 6.946792 20.962026 -0.000047 -0.000035 0.000069 df H 4.173372 23.559750 20.342527 -0.000006 0.000155 0.000216 df H 3.772296 21.537393 17.645535 0.000255 0.000086 -0.000270 df H 2.992946 24.832841 17.427081 -0.000273 0.000158 0.000174 df H 3.205734 24.949224 8.391319 -0.000345 -0.000004 -0.000105 df H 5.038380 25.086574 5.539963 -0.000162 -0.000087 -0.000242 df H 5.959427 26.927690 8.240301 0.000161 -0.000212 0.000210 df H 14.409584 19.143725 3.424201 -0.000070 -0.000112 -0.000054 df H 17.034752 20.789078 2.026963 0.000258 0.000010 -0.000008 df H 13.867949 21.603343 1.141257 0.000099 0.000100 -0.000212 df H 15.121454 21.773117 22.903110 0.000218 0.000027 -0.000034 df H 15.818103 18.799427 24.393778 0.000169 -0.000096 0.000048 df H 12.915862 20.401252 25.096105 -0.000050 -0.000013 0.000366 df H 12.045631 30.947366 21.167605 0.000016 0.000037 0.000183 df H 10.212766 28.117682 20.711447 -0.000172 0.000008 -0.000032 df H 11.556106 29.700482 18.040566 0.000129 -0.000050 -0.000160 df H 22.469532 33.802374 19.787968 -0.000047 0.000214 0.000046 df H 25.098227 33.088623 17.770900 0.000091 0.000084 0.000006 df H 23.843133 30.692023 19.834569 -0.000133 -0.000094 0.000023 df H 22.469102 31.547140 8.617307 0.000048 -0.000110 0.000086 df H 21.660196 32.613238 5.489315 0.000029 0.000099 -0.000107 df H 24.280642 30.497829 5.960738 0.000205 0.000046 -0.000120 df H 8.553965 30.468517 8.922670 -0.000094 0.000192 -0.000029 df H 10.474707 28.664683 6.768376 0.000153 -0.000031 0.000016 df H 10.778365 32.048383 6.911765 0.000094 0.000210 0.000045 df H 21.797074 19.900885 2.038513 -0.000118 -0.000210 -0.000088 df H 24.031201 22.370679 1.399426 0.000081 -0.000035 -0.000281 df H 21.510484 22.902331 3.612996 -0.000220 0.000060 0.000030 df H 31.387284 27.996544 6.179837 -0.000041 0.000118 -0.000207 df H 32.411354 26.181865 8.859152 -0.000297 -0.000075 0.000190 df H 32.108892 29.550348 9.109904 0.000215 0.000188 -0.000068 df H 28.652767 30.540435 18.264145 -0.000139 -0.000233 -0.000228 df H 31.895323 29.547206 18.122807 0.000312 0.000142 0.000058 df H 30.105184 29.095505 20.971832 0.000116 -0.000027 0.000268 df H 20.086696 21.159043 24.438891 -0.000253 -0.000045 0.000034 df H 22.823618 22.935116 25.364772 -0.000043 0.000066 0.000237 df H 23.114427 20.444957 23.070921 0.000035 -0.000092 0.000036 df H 31.134985 21.605111 20.921758 0.000081 0.000166 0.000034 df H 31.861885 19.680576 18.236290 -0.000103 -0.000022 -0.000108 df H 32.656742 18.596450 21.363097 0.000036 -0.000014 0.000149 df H 28.041961 6.293706 17.529013 0.000106 -0.000029 0.000057 df H 26.495822 8.476462 19.634297 -0.000126 0.000046 -0.000117 df H 29.880306 8.162667 19.676023 0.000274 0.000057 0.000049 df H 28.105316 9.612338 8.542402 -0.000097 0.000118 0.000163 df H 29.600310 9.934954 5.502482 0.000101 -0.000007 -0.000258 df H 26.447575 8.683070 5.744305 -0.000072 -0.000187 0.000024 df H 34.167355 22.222152 9.267041 0.000092 0.000057 0.000005 df H 31.652501 21.530972 7.083805 -0.000104 -0.000091 -0.000039 df H 34.422149 19.561786 7.187884 0.000230 -0.000031 -0.000017 df H 21.256521 14.828279 3.507638 0.000058 0.000030 0.000038 df H 18.548935 16.278926 2.049131 -0.000128 0.000227 -0.000107 df H 19.454080 13.129946 1.177483 0.000006 -0.000008 -0.000260 df H 18.517839 3.711820 8.282901 -0.000055 0.000313 0.000125 df H 21.541713 2.226110 8.687377 0.000109 -0.000286 0.000028 df H 20.751827 3.684602 5.724964 0.000128 -0.000086 -0.000254 df H 23.950249 4.510158 17.995649 -0.000171 0.000242 -0.000067 df H 21.496530 2.199202 17.595835 0.000013 -0.000280 -0.000007 df H 21.824979 3.830324 20.554215 -0.000226 -0.000156 0.000172 df H 20.110949 16.349746 24.464086 0.000060 0.000173 0.000094 df H 20.149139 13.037432 25.180003 0.000064 -0.000113 0.000318 df H 17.943259 14.249142 22.897029 -0.000108 0.000170 -0.000077 df binding energy -20.8727746Ha -567.97734eV -13098.125kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6264987Ha Electrostatic = -1.5213691Ha Exchange-correlation = 7.3735581Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4043871Ha ===================== Total DFT-D energy = -18979.0551847Ha Total Energy Binding E Time Iter Ef -18979.055185Ha -20.8727746Ha 10.1m 14 Df binding energy extrapolated to T=0K -20.8727746 Ha -567.97734 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 8.347314 9.705317 9.339092 2 S 6.756118 9.622418 11.165898 3 Au 9.024111 11.294999 4.629400 4 S 7.973865 12.386595 2.732659 5 Au 9.533136 12.931588 7.015297 6 Au 11.841895 14.478655 7.674134 7 Au 6.847834 13.677276 6.381805 8 Au 7.696248 8.130677 6.940462 9 Au 5.168893 9.355106 7.486768 10 Au 8.405791 5.426711 6.333722 11 Au 12.297551 11.872560 7.063887 12 Au 13.597926 10.582103 9.123292 13 Au 11.377642 13.459526 5.011066 14 Au 14.775151 10.927442 6.507287 15 Au 7.214557 11.056826 6.961574 16 S 3.593698 7.720224 8.272170 17 S 16.783800 9.894375 5.695506 18 Au 12.774240 8.949127 7.035263 19 Au 10.516085 11.500886 9.394648 20 S 11.191455 12.854497 11.292128 21 Au 11.650903 10.258503 4.659920 22 S 13.172366 10.698519 2.824023 23 Au 12.941042 6.150139 7.616225 24 S 10.742426 14.976317 3.231489 25 S 11.222527 16.638749 8.513411 26 Au 10.466595 7.061937 6.990618 27 S 15.105805 5.584079 8.478683 28 Au 12.339749 7.144080 4.975825 29 S 14.017984 6.993648 3.228986 30 S 14.912390 9.611443 10.911293 31 Au 8.651263 6.529501 8.992868 32 S 7.132232 5.849923 10.752710 33 S 6.530427 4.210524 5.458184 34 S 6.768821 15.933812 5.567566 35 Au 10.996437 8.725123 9.375191 36 S 11.794604 7.406044 11.248712 37 Au 9.446040 8.504528 4.607375 38 S 9.100550 7.017666 2.725007 39 Au 7.626173 12.834238 9.027501 40 Au 6.394430 9.457120 4.875260 41 S 5.480355 8.128043 3.071233 42 S 7.767204 14.438573 10.839350 43 Au 5.377655 6.762958 9.474547 44 Au 5.973940 6.186411 4.303059 45 Au 9.460633 15.543639 9.633946 46 Au 8.775733 15.465093 4.428032 47 Au 15.025183 7.616614 9.666099 48 Au 15.397879 8.413289 4.498554 49 Au 10.327666 5.319770 3.787075 50 S 11.627063 3.572742 4.692148 51 Au 10.998267 3.741123 6.955295 52 Au 11.154437 5.427742 10.158115 53 S 10.451483 3.385772 9.217420 54 Au 13.998314 12.604665 3.924554 55 S 14.819370 14.598135 4.873366 56 Au 14.918771 13.996526 7.146898 57 Au 13.260023 13.305242 10.275888 58 S 15.418863 13.728722 9.433798 59 Au 5.871373 12.155335 3.755379 60 S 3.690270 11.863849 4.595897 61 Au 4.076900 12.266443 6.884498 62 Au 5.381112 11.187169 10.076283 63 S 3.972784 12.842874 9.164834 64 Au 9.995260 9.998494 7.000367 65 C 3.667450 8.364785 3.244689 66 C 7.124890 3.080035 4.139418 67 C 2.550293 8.486413 9.575275 68 C 7.001746 4.033859 10.512101 69 C 2.262399 12.403847 9.670265 70 C 2.708138 13.308069 4.027873 71 C 7.980406 11.093177 1.427149 72 C 7.576487 10.585385 12.498973 73 C 6.261568 15.463497 10.602834 74 C 12.371712 17.106897 9.868005 75 C 11.846143 16.419523 3.500123 76 C 5.509081 16.047301 4.237593 77 C 12.082925 11.378138 1.509857 78 C 16.578873 14.728069 4.364124 79 C 15.884910 15.412615 10.001356 80 C 11.584163 11.616036 12.591413 81 C 16.555663 10.403133 10.702646 82 C 14.914263 4.302815 9.780301 83 C 14.713840 5.309814 3.459407 84 C 17.522087 10.962000 4.397128 85 C 10.246955 7.672823 1.446367 86 C 10.859295 2.005572 4.119066 87 C 11.648231 2.114782 9.787051 88 C 10.502942 7.644347 12.534516 89 H 3.166509 7.587363 2.653660 90 H 3.425545 9.358080 2.846651 91 H 3.357677 8.308013 4.294202 92 H 6.263852 2.783253 3.526453 93 H 7.546887 2.194082 4.630648 94 H 7.884366 3.564907 3.513909 95 H 3.148417 9.122517 10.239194 96 H 2.072958 7.682785 10.150791 97 H 1.779300 9.083449 9.071498 98 H 7.927308 3.580822 10.888870 99 H 6.878032 3.781636 9.452917 100 H 6.141562 3.676084 11.092626 101 H 2.208453 12.467283 10.764802 102 H 1.996213 11.397098 9.337615 103 H 1.583799 13.140973 9.222014 104 H 1.696401 13.202561 4.440495 105 H 2.666196 13.275243 2.931622 106 H 3.153593 14.249520 4.360579 107 H 7.625223 10.130423 1.812009 108 H 9.014402 11.001107 1.072623 109 H 7.338603 11.431997 0.603927 110 H 8.001929 11.521837 12.119804 111 H 8.370580 9.948229 12.908631 112 H 6.834780 10.795878 13.280287 113 H 6.374273 16.376641 11.201414 114 H 5.404363 14.879237 10.960026 115 H 6.115228 15.716818 9.546656 116 H 11.890364 17.887446 10.471341 117 H 13.281410 17.509745 9.403955 118 H 12.617242 16.241519 10.496002 119 H 11.890137 16.694028 4.560082 120 H 11.462082 17.258182 2.904820 121 H 12.848762 16.138756 3.154287 122 H 4.526563 16.123245 4.721674 123 H 5.542976 15.168697 3.581670 124 H 5.703665 16.959274 3.657548 125 H 11.534515 10.531095 1.078734 126 H 12.716764 11.838053 0.740544 127 H 11.382858 12.119391 1.911915 128 H 16.609435 14.815133 3.270229 129 H 17.151350 13.854846 4.688061 130 H 16.991294 15.637371 4.820754 131 H 15.162392 16.161302 9.664969 132 H 16.878278 15.635708 9.590177 133 H 15.930977 15.396678 11.097816 134 H 10.629422 11.196883 12.932504 135 H 12.077739 12.136741 13.422460 136 H 12.231628 10.819006 12.208606 137 H 16.475925 11.432932 11.071318 138 H 16.860583 10.414512 9.650229 139 H 17.281204 9.840817 11.304864 140 H 14.839166 3.330486 9.275954 141 H 14.020985 4.485550 10.390022 142 H 15.811977 4.319497 10.412103 143 H 14.872693 5.086630 4.520444 144 H 15.663810 5.257351 2.911788 145 H 13.995454 4.594883 3.039755 146 H 18.080586 11.759456 4.903907 147 H 16.749782 11.393700 3.748588 148 H 18.215417 10.351652 3.803664 149 H 11.248466 7.846787 1.856162 150 H 9.815674 8.614437 1.084353 151 H 10.294656 6.948068 0.623097 152 H 9.799218 1.964211 4.383123 153 H 11.399383 1.178006 4.597162 154 H 10.981394 1.949807 3.029521 155 H 12.673926 2.386673 9.522887 156 H 11.375474 1.163768 9.311315 157 H 11.549282 2.026920 10.876822 158 H 10.642256 8.651913 12.945837 159 H 10.662465 6.899112 13.324684 160 H 9.495164 7.540321 12.116586 ---------------------------------------------------------------------- Energy is -20.872774605 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0551847 -0.0000202 0.000471 0.003999 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650794Ha -20.4683840Ha 1.54E-02 10.1m 1 Ef -18978.643144Ha -20.4607343Ha 1.20E-02 10.2m 2 Ef -18978.651531Ha -20.4691206Ha 2.43E-03 10.2m 3 Ef -18978.650888Ha -20.4684778Ha 1.15E-03 10.2m 4 Ef -18978.650805Ha -20.4683954Ha 8.15E-04 10.2m 5 Ef -18978.650768Ha -20.4683581Ha 5.47E-04 10.2m 6 Ef -18978.650767Ha -20.4683574Ha 9.05E-05 10.3m 7 Ef -18978.650787Ha -20.4683771Ha 3.87E-05 10.3m 8 Ef -18978.650791Ha -20.4683811Ha 1.72E-05 10.3m 9 Ef -18978.650792Ha -20.4683823Ha 1.06E-05 10.3m 10 Ef -18978.650794Ha -20.4683839Ha 4.34E-06 10.4m 11 Ef -18978.650795Ha -20.4683847Ha 1.87E-06 10.4m 12 Ef -18978.650795Ha -20.4683851Ha 9.19E-07 10.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16172Ha -4.401eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.775629 18.336392 17.650127 0.000243 0.000130 0.000242 df S 12.766448 18.182571 21.101160 0.000250 0.000217 -0.000029 df Au 17.055215 21.345311 8.746499 0.000244 -0.000200 -0.000201 df S 15.069082 23.408652 5.162918 0.000191 -0.000225 -0.000183 df Au 18.014963 24.438153 13.256888 0.000020 0.000127 0.000062 df Au 22.378113 27.360130 14.501499 -0.000688 -0.000842 0.000554 df Au 12.941348 25.846066 12.059880 0.001012 -0.001056 -0.000613 df Au 14.542763 15.364646 13.115968 0.000014 -0.000120 -0.000084 df Au 9.767954 17.679130 14.147414 0.000927 0.000010 0.000544 df Au 15.884125 10.255959 11.969086 0.000379 0.001390 -0.000645 df Au 23.237498 22.434539 13.349083 0.000239 0.000188 -0.000009 df Au 25.695964 19.997124 17.240648 0.001093 0.000279 0.000579 df Au 21.501086 25.434209 9.470102 0.000582 0.000865 -0.000488 df Au 27.920241 20.649713 12.297611 -0.001383 -0.000479 -0.000697 df Au 13.634788 20.894202 13.156086 -0.000289 0.000108 -0.000024 df S 6.790859 14.589066 15.631824 -0.000393 0.000226 -0.000073 df S 31.716596 18.697480 10.763001 0.000348 0.000458 0.000166 df Au 24.140451 16.911071 13.294870 0.000165 -0.000031 -0.000070 df Au 19.868815 21.734573 17.755281 -0.000058 -0.000303 0.000166 df S 21.148143 24.292492 21.340145 -0.000166 -0.000336 0.000145 df Au 22.016654 19.382206 8.804212 -0.000248 -0.000056 -0.000226 df S 24.892949 20.216819 5.335466 -0.000407 0.000035 -0.000233 df Au 24.454123 11.622192 14.392110 -0.000266 0.000816 0.000448 df S 20.300506 28.301426 6.106356 0.000196 0.000290 0.000024 df S 21.207509 31.442865 16.088000 0.000299 0.000130 0.000017 df Au 19.778319 13.346974 13.210656 0.000098 -0.000347 -0.000023 df S 28.545701 10.552370 16.022568 -0.000024 -0.000169 -0.000116 df Au 23.318066 13.500505 9.403685 0.000465 -0.000727 -0.000351 df S 26.490499 13.216203 6.101678 0.000099 -0.000091 0.000024 df S 28.181055 18.162358 20.619917 0.000202 0.000346 0.000066 df Au 16.347687 12.339466 16.994198 -0.000461 -0.001036 0.000496 df S 13.476406 11.054573 20.320546 0.000053 -0.000286 -0.000124 df S 12.339819 7.956529 10.314101 0.000225 -0.000478 0.000176 df S 12.791209 30.110959 10.520576 -0.000343 0.000027 0.000159 df Au 20.782680 16.491037 17.717990 -0.000177 0.000077 0.000214 df S 22.289474 13.995473 21.257761 -0.000273 0.000007 -0.000055 df Au 17.846941 16.072782 8.705267 0.000073 0.000337 -0.000210 df S 17.196977 13.260459 5.148683 0.000189 0.000397 -0.000202 df Au 14.411948 24.253492 17.059390 -0.000754 0.000855 0.000469 df Au 12.084071 17.871988 9.213466 -0.000925 -0.000132 -0.000504 df S 10.356174 15.359412 5.803373 -0.000172 0.000041 0.000012 df S 14.678153 27.286076 20.484355 -0.000410 0.000043 -0.000008 df Au 10.161549 12.779891 17.905858 0.000197 -0.000158 0.000124 df Au 11.288829 11.690807 8.130121 -0.000183 0.000202 -0.000137 df Au 17.878167 29.374409 18.206833 -0.000011 0.000067 -0.000012 df Au 16.583730 29.224847 8.366044 0.000057 0.000043 0.000001 df Au 28.393950 14.392610 18.267124 0.000075 -0.000171 -0.000049 df Au 29.097393 15.898567 8.499735 -0.000087 -0.000287 -0.000211 df Au 19.516884 10.052934 7.156433 0.000148 -0.000135 0.000054 df S 21.972486 6.751495 8.866305 -0.000202 0.000051 -0.000026 df Au 20.785018 7.069001 13.143468 -0.000104 -0.000014 0.000126 df Au 21.079338 10.258776 19.195724 0.000040 0.000190 0.000260 df S 19.751657 6.398709 17.418331 -0.000041 -0.000239 -0.000083 df Au 26.452723 23.818624 7.416297 0.000056 0.000222 0.000050 df S 28.004843 27.585938 9.208493 0.000109 -0.000040 -0.000051 df Au 28.193082 26.450233 13.505834 0.000030 -0.000076 0.000179 df Au 25.057086 25.143061 19.418184 0.000312 0.000020 -0.000084 df S 29.136482 25.944079 17.827640 -0.000158 -0.000010 -0.000128 df Au 11.096118 22.970711 7.096730 -0.000366 -0.000126 0.000117 df S 6.974804 22.420484 8.684745 0.000063 0.000095 0.000091 df Au 7.703639 23.180825 13.009781 -0.000016 -0.000076 -0.000077 df Au 10.170116 21.139707 19.041000 0.000110 -0.000067 0.000117 df S 7.507849 24.268876 17.319806 -0.000296 -0.000015 -0.000079 df Au 18.887858 18.894905 13.228622 -0.000005 0.000046 -0.000018 df C 6.930390 15.806868 6.131459 0.000051 -0.000067 0.000008 df C 13.464550 5.820229 7.821889 -0.000060 0.000040 -0.000037 df C 4.819321 16.037634 18.094690 0.000020 -0.000097 0.000092 df C 13.230605 7.622949 19.865488 -0.000006 0.000117 -0.000029 df C 4.275040 23.438683 18.273982 -0.000093 0.000092 0.000044 df C 5.118467 25.149878 7.611884 -0.000145 -0.000031 -0.000040 df C 15.080137 20.962684 2.696829 0.000030 0.000016 0.000020 df C 14.316903 20.003794 23.619532 -0.000012 -0.000014 0.000018 df C 11.832668 29.222204 20.036851 0.000139 -0.000024 -0.000012 df C 23.379648 32.327024 18.648096 -0.000101 0.000039 0.000041 df C 22.385663 31.028786 6.614391 -0.000104 -0.000091 -0.000046 df C 10.409801 30.324198 8.007182 0.000087 0.000060 -0.000012 df C 22.833340 21.502346 2.852889 0.000101 -0.000093 0.000122 df C 31.330468 27.831536 8.247013 -0.000015 0.000077 -0.000006 df C 30.017544 29.126737 18.899869 0.000119 0.000029 0.000035 df C 21.891761 21.950938 23.794420 -0.000055 0.000048 -0.000035 df C 31.286272 19.658731 20.225097 -0.000090 -0.000071 0.000008 df C 28.183129 8.130648 18.482454 0.000076 0.000036 0.000090 df C 27.805368 10.034163 6.537232 0.000049 0.000021 -0.000001 df C 33.111561 20.715539 8.308997 0.000028 -0.000049 -0.000064 df C 19.364481 14.498886 2.733263 -0.000091 -0.000009 0.000037 df C 20.520648 3.789452 7.783803 -0.000003 -0.000092 -0.000046 df C 22.013821 3.996429 18.494759 -0.000066 -0.000120 0.000035 df C 19.847420 14.445292 23.686682 0.000054 -0.000015 0.000014 df H 5.983500 14.338062 5.015237 0.000029 0.000053 -0.000118 df H 6.473784 17.683450 5.379065 -0.000060 -0.000060 0.000092 df H 6.345468 15.699942 8.114423 0.000119 0.000065 -0.000025 df H 11.837616 5.259659 6.663782 -0.000088 -0.000027 0.000093 df H 14.261354 4.146866 8.751362 -0.000080 0.000008 -0.000039 df H 14.899813 6.736573 6.640408 -0.000037 0.000086 0.000044 df H 5.949858 17.239423 19.348786 0.000100 -0.000097 -0.000013 df H 3.917373 14.519296 19.182013 -0.000057 -0.000061 0.000008 df H 3.363226 17.165467 17.141785 -0.000000 -0.000175 0.000018 df H 14.979620 6.767948 20.576953 -0.000101 -0.000062 0.000005 df H 12.996873 7.146819 17.864505 0.000098 0.000150 0.000054 df H 11.606124 6.945923 20.962201 0.000144 0.000019 -0.000060 df H 4.172992 23.560012 20.341905 0.000028 0.000170 0.000093 df H 3.771581 21.536225 17.646198 0.000231 0.000136 -0.000239 df H 2.994040 24.831798 17.425898 -0.000176 0.000101 0.000209 df H 3.207216 24.949522 8.392118 -0.000238 -0.000017 -0.000139 df H 5.038789 25.086881 5.540675 -0.000146 -0.000113 -0.000115 df H 5.959537 26.929334 8.239832 0.000109 -0.000248 0.000172 df H 14.409579 19.144430 3.425910 -0.000024 0.000041 -0.000090 df H 17.033468 20.789217 2.026738 0.000089 0.000056 0.000092 df H 13.866457 21.602739 1.142523 0.000197 0.000079 -0.000045 df H 15.119821 21.772771 22.901638 0.000128 -0.000112 -0.000005 df H 15.817196 18.800145 24.393402 0.000025 -0.000018 -0.000044 df H 12.915058 20.401565 25.094994 0.000049 -0.000060 0.000211 df H 12.044931 30.947726 21.166928 -0.000016 -0.000155 0.000051 df H 10.214082 28.117751 20.712402 0.000024 0.000106 -0.000092 df H 11.555876 29.699795 18.041378 0.000156 -0.000096 0.000047 df H 22.469902 33.801421 19.788215 -0.000007 0.000117 -0.000035 df H 25.097641 33.088440 17.770277 -0.000054 0.000024 0.000023 df H 23.843737 30.691581 19.834004 -0.000168 -0.000008 -0.000041 df H 22.468129 31.547203 8.616814 0.000029 -0.000173 -0.000144 df H 21.660374 32.613081 5.489600 0.000116 -0.000076 0.000020 df H 24.279682 30.498131 5.961412 -0.000032 0.000093 -0.000047 df H 8.554219 30.467415 8.923433 0.000031 0.000185 -0.000028 df H 10.473944 28.663782 6.768131 0.000150 0.000018 0.000048 df H 10.777225 32.047438 6.911402 0.000099 0.000127 0.000117 df H 21.797545 19.902252 2.038731 0.000052 0.000000 0.000056 df H 24.031293 22.371395 1.400464 -0.000050 -0.000164 -0.000042 df H 21.511786 22.902346 3.614040 -0.000019 -0.000127 -0.000046 df H 31.387762 27.996735 6.180313 -0.000079 0.000119 -0.000065 df H 32.412680 26.181833 8.858894 -0.000317 -0.000006 0.000160 df H 32.108390 29.549884 9.110236 0.000141 0.000091 -0.000116 df H 28.652706 30.542012 18.264785 -0.000085 -0.000255 -0.000194 df H 31.894471 29.547000 18.122309 0.000222 0.000094 0.000089 df H 30.105337 29.095952 20.971521 0.000118 -0.000046 0.000159 df H 20.088009 21.159295 24.438832 -0.000098 0.000056 -0.000057 df H 22.824872 22.934909 25.363792 -0.000133 -0.000001 0.000064 df H 23.114740 20.445755 23.069516 -0.000062 0.000038 0.000077 df H 31.134758 21.603961 20.922017 0.000071 -0.000035 -0.000025 df H 31.861912 19.680537 18.236728 -0.000153 -0.000025 0.000072 df H 32.657300 18.596621 21.362594 -0.000090 0.000091 0.000040 df H 28.040863 6.294048 17.528283 0.000119 0.000048 0.000045 df H 26.495458 8.476351 19.634867 -0.000090 0.000048 -0.000125 df H 29.879775 8.161831 19.675780 0.000231 0.000071 0.000012 df H 28.104903 9.612278 8.541942 -0.000109 0.000144 0.000022 df H 29.600511 9.934745 5.503170 -0.000022 -0.000018 -0.000179 df H 26.448136 8.683775 5.743705 0.000021 -0.000088 0.000071 df H 34.167016 22.221242 9.267765 0.000013 -0.000060 0.000001 df H 31.652208 21.531799 7.084055 -0.000046 -0.000122 0.000001 df H 34.421012 19.561748 7.187731 0.000148 0.000007 0.000059 df H 21.256094 14.827175 3.508485 -0.000146 -0.000017 -0.000029 df H 18.549297 16.277607 2.049891 -0.000065 0.000008 0.000002 df H 19.454501 13.129460 1.178405 -0.000022 0.000138 -0.000048 df H 18.517740 3.711145 8.283160 0.000015 0.000300 0.000100 df H 21.541958 2.226467 8.687141 0.000069 -0.000180 -0.000021 df H 20.751469 3.684409 5.725236 0.000134 -0.000063 -0.000130 df H 23.952207 4.508764 17.994994 -0.000188 0.000197 -0.000052 df H 21.496280 2.200174 17.595861 -0.000001 -0.000168 0.000013 df H 21.826436 3.831096 20.553849 -0.000247 -0.000132 0.000078 df H 20.110077 16.348885 24.463579 0.000055 -0.000015 0.000007 df H 20.149072 13.037195 25.179156 0.000048 0.000019 0.000150 df H 17.944119 14.247797 22.895951 0.000082 0.000168 -0.000021 df binding energy -20.8727873Ha -567.97768eV -13098.133kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6180593Ha Electrostatic = -1.5309168Ha Exchange-correlation = 7.3746688Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044022Ha ===================== Total DFT-D energy = -18979.0551973Ha Total Energy Binding E Time Iter Ef -18979.055197Ha -20.8727873Ha 10.5m 14 Df binding energy extrapolated to T=0K -20.8727873 Ha -567.97768 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 8.348103 9.703201 9.340045 2 S 6.755714 9.621802 11.166253 3 Au 9.025231 11.295452 4.628448 4 S 7.974215 12.387325 2.732098 5 Au 9.533108 12.932114 7.015243 6 Au 11.841987 14.478358 7.673863 7 Au 6.848267 13.677149 6.381814 8 Au 7.695699 8.130620 6.940671 9 Au 5.168979 9.355393 7.486489 10 Au 8.405517 5.427220 6.333767 11 Au 12.296755 11.871847 7.064030 12 Au 13.597718 10.582022 9.123358 13 Au 11.377885 13.459204 5.011362 14 Au 14.774755 10.927357 6.507616 15 Au 7.215219 11.056735 6.961901 16 S 3.593568 7.720201 8.272005 17 S 16.783700 9.894280 5.695535 18 Au 12.774577 8.948954 7.035342 19 Au 10.514124 11.501440 9.395690 20 S 11.191115 12.855033 11.292719 21 Au 11.650712 10.256622 4.658989 22 S 13.172781 10.698280 2.823407 23 Au 12.940565 6.150199 7.615976 24 S 10.742565 14.976469 3.231344 25 S 11.222531 16.638848 8.513403 26 Au 10.466236 7.062914 6.990778 27 S 15.105734 5.584074 8.478778 28 Au 12.339389 7.144160 4.976216 29 S 14.018168 6.993714 3.228869 30 S 14.912772 9.611106 10.911590 31 Au 8.650823 6.529764 8.992942 32 S 7.131407 5.849828 10.753170 33 S 6.529951 4.210414 5.457987 34 S 6.768817 15.934033 5.567249 35 Au 10.997721 8.726681 9.375957 36 S 11.795082 7.406085 11.249123 37 Au 9.444194 8.505350 4.606629 38 S 9.100248 7.017133 2.724566 39 Au 7.626475 12.834395 9.027440 40 Au 6.394615 9.457449 4.875556 41 S 5.480251 8.127851 3.071013 42 S 7.767344 14.439169 10.839854 43 Au 5.377260 6.762827 9.475372 44 Au 5.973791 6.186509 4.302275 45 Au 9.460719 15.544268 9.634641 46 Au 8.775732 15.465123 4.427120 47 Au 15.025431 7.616241 9.666546 48 Au 15.397678 8.413159 4.497866 49 Au 10.327890 5.319783 3.787021 50 S 11.627339 3.572737 4.691847 51 Au 10.998958 3.740754 6.955224 52 Au 11.154705 5.428711 10.157940 53 S 10.452127 3.386051 9.217384 54 Au 13.998178 12.604273 3.924535 55 S 14.819525 14.597849 4.872925 56 Au 14.919137 13.996861 7.146979 57 Au 13.259639 13.305135 10.275660 58 S 15.418362 13.729015 9.433981 59 Au 5.871813 12.155577 3.755428 60 S 3.690907 11.864409 4.595769 61 Au 4.076590 12.266764 6.884480 62 Au 5.381794 11.186651 10.076063 63 S 3.972983 12.842536 9.165247 64 Au 9.995024 9.998753 7.000285 65 C 3.667404 8.364634 3.244628 66 C 7.125133 3.079932 4.139165 67 C 2.550275 8.486750 9.575298 68 C 7.001335 4.033891 10.512364 69 C 2.262254 12.403217 9.670175 70 C 2.708576 13.308742 4.028035 71 C 7.980065 11.092974 1.427100 72 C 7.576179 10.585552 12.498918 73 C 6.261578 15.463725 10.603045 74 C 12.371977 17.106724 9.868148 75 C 11.845983 16.419727 3.500185 76 C 5.508629 16.046875 4.237218 77 C 12.082883 11.378552 1.509684 78 C 16.579370 14.727815 4.364131 79 C 15.884600 15.413205 10.001380 80 C 11.584621 11.615936 12.591465 81 C 16.555982 10.402953 10.702661 82 C 14.913870 4.302554 9.780493 83 C 14.713967 5.309850 3.459354 84 C 17.521884 10.962191 4.396932 85 C 10.247242 7.672480 1.446381 86 C 10.859059 2.005292 4.119011 87 C 11.649213 2.114819 9.787005 88 C 10.502802 7.644119 12.534452 89 H 3.166332 7.587376 2.653949 90 H 3.425779 9.357679 2.846479 91 H 3.357877 8.308051 4.293968 92 H 6.264197 2.783292 3.526322 93 H 7.546784 2.194427 4.631022 94 H 7.884641 3.564841 3.513952 95 H 3.148529 9.122710 10.238937 96 H 2.072985 7.683281 10.150684 97 H 1.779743 9.083574 9.071042 98 H 7.926874 3.581444 10.888855 99 H 6.877649 3.781934 9.453489 100 H 6.141696 3.675624 11.092719 101 H 2.208252 12.467421 10.764473 102 H 1.995835 11.396479 9.337966 103 H 1.584378 13.140422 9.221388 104 H 1.697185 13.202719 4.440918 105 H 2.666412 13.275406 2.931999 106 H 3.153651 14.250390 4.360331 107 H 7.625221 10.130796 1.812914 108 H 9.013723 11.001180 1.072503 109 H 7.337813 11.431677 0.604597 110 H 8.001064 11.521654 12.119025 111 H 8.370100 9.948608 12.908433 112 H 6.834355 10.796043 13.279699 113 H 6.373903 16.376831 11.201056 114 H 5.405059 14.879273 10.960531 115 H 6.115106 15.716454 9.547086 116 H 11.890560 17.886941 10.471473 117 H 13.281100 17.509648 9.403626 118 H 12.617562 16.241285 10.495703 119 H 11.889622 16.694061 4.559822 120 H 11.462176 17.258099 2.904971 121 H 12.848254 16.138916 3.154644 122 H 4.526698 16.122662 4.722077 123 H 5.542573 15.168220 3.581541 124 H 5.703062 16.958774 3.657357 125 H 11.534764 10.531818 1.078850 126 H 12.716812 11.838433 0.741094 127 H 11.383547 12.119400 1.912468 128 H 16.609688 14.815234 3.270481 129 H 17.152051 13.854830 4.687925 130 H 16.991028 15.637125 4.820929 131 H 15.162359 16.162137 9.665308 132 H 16.877827 15.635599 9.589913 133 H 15.931058 15.396915 11.097651 134 H 10.630117 11.197017 12.932473 135 H 12.078402 12.136631 13.421941 136 H 12.231793 10.819428 12.207862 137 H 16.475804 11.432324 11.071454 138 H 16.860598 10.414492 9.650461 139 H 17.281499 9.840908 11.304598 140 H 14.838586 3.330667 9.275568 141 H 14.020793 4.485492 10.390324 142 H 15.811696 4.319055 10.411974 143 H 14.872474 5.086598 4.520201 144 H 15.663916 5.257241 2.912152 145 H 13.995751 4.595256 3.039438 146 H 18.080406 11.758975 4.904290 147 H 16.749627 11.394137 3.748721 148 H 18.214815 10.351631 3.803583 149 H 11.248241 7.846203 1.856610 150 H 9.815865 8.613739 1.084756 151 H 10.294879 6.947811 0.623585 152 H 9.799166 1.963853 4.383259 153 H 11.399514 1.178196 4.597037 154 H 10.981205 1.949705 3.029664 155 H 12.674962 2.385935 9.522541 156 H 11.375341 1.164282 9.311329 157 H 11.550053 2.027328 10.876628 158 H 10.641795 8.651457 12.945568 159 H 10.662430 6.898987 13.324235 160 H 9.495619 7.539610 12.116015 ---------------------------------------------------------------------- Energy is -20.872787287 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0551973 -0.0000127 0.000478 0.003168 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650785Ha -20.4683751Ha 1.54E-02 10.6m 1 Ef -18978.643143Ha -20.4607327Ha 1.20E-02 10.6m 2 Ef -18978.651520Ha -20.4691098Ha 2.43E-03 10.6m 3 Ef -18978.650885Ha -20.4684748Ha 1.16E-03 10.6m 4 Ef -18978.650803Ha -20.4683927Ha 8.19E-04 10.6m 5 Ef -18978.650765Ha -20.4683554Ha 5.50E-04 10.7m 6 Ef -18978.650764Ha -20.4683544Ha 9.05E-05 10.7m 7 Ef -18978.650784Ha -20.4683740Ha 3.87E-05 10.7m 8 Ef -18978.650788Ha -20.4683781Ha 1.73E-05 10.7m 9 Ef -18978.650789Ha -20.4683792Ha 1.06E-05 10.7m 10 Ef -18978.650791Ha -20.4683808Ha 4.35E-06 10.8m 11 Ef -18978.650792Ha -20.4683817Ha 1.88E-06 10.8m 12 Ef -18978.650792Ha -20.4683821Ha 9.18E-07 10.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16171Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776433 18.333224 17.651158 0.000292 0.000093 0.000226 df S 12.765494 18.181403 21.101714 0.000151 0.000177 -0.000018 df Au 17.056404 21.346122 8.745387 0.000250 -0.000211 -0.000223 df S 15.069326 23.410025 5.162353 0.000154 -0.000114 -0.000113 df Au 18.014864 24.438802 13.256731 0.000011 0.000151 0.000067 df Au 22.378411 27.359739 14.501131 -0.000679 -0.000871 0.000531 df Au 12.941794 25.845949 12.059933 0.001026 -0.001088 -0.000600 df Au 14.541879 15.364673 13.116421 -0.000014 -0.000112 -0.000074 df Au 9.768026 17.679612 14.147037 0.000950 0.000020 0.000525 df Au 15.883901 10.256520 11.969242 0.000404 0.001409 -0.000632 df Au 23.235981 22.433223 13.349297 0.000187 0.000156 -0.000017 df Au 25.695854 19.997142 17.240642 0.001070 0.000301 0.000527 df Au 21.501583 25.433849 9.470641 0.000602 0.000834 -0.000421 df Au 27.919749 20.649713 12.298154 -0.001403 -0.000477 -0.000682 df Au 13.636194 20.893907 13.156593 -0.000246 0.000080 -0.000027 df S 6.791222 14.588729 15.631692 -0.000337 0.000137 -0.000133 df S 31.715978 18.696699 10.762805 0.000324 0.000327 0.000222 df Au 24.140769 16.910821 13.295117 0.000179 -0.000041 -0.000058 df Au 19.866153 21.735759 17.756563 -0.000076 -0.000307 0.000186 df S 21.147894 24.293734 21.340816 -0.000153 -0.000218 0.000086 df Au 22.016704 19.379681 8.803206 -0.000272 -0.000084 -0.000212 df S 24.894119 20.216448 5.334869 -0.000243 0.000036 -0.000171 df Au 24.453315 11.622131 14.391781 -0.000315 0.000827 0.000416 df S 20.300441 28.301262 6.106146 0.000115 0.000270 0.000004 df S 21.207095 31.442820 16.087982 0.000209 0.000156 -0.000045 df Au 19.777656 13.348942 13.210897 0.000114 -0.000284 -0.000040 df S 28.545646 10.552621 16.022877 0.000054 -0.000119 -0.000138 df Au 23.317395 13.500465 9.404235 0.000418 -0.000731 -0.000276 df S 26.490644 13.216443 6.101509 0.000149 -0.000036 -0.000001 df S 28.181342 18.161390 20.620231 0.000143 0.000231 0.000083 df Au 16.347120 12.339633 16.994258 -0.000439 -0.001019 0.000450 df S 13.475121 11.054822 20.321342 -0.000017 -0.000224 -0.000102 df S 12.338801 7.957031 10.313557 0.000092 -0.000416 0.000212 df S 12.791690 30.111260 10.519884 -0.000272 0.000088 0.000232 df Au 20.784699 16.493153 17.718810 -0.000181 0.000118 0.000200 df S 22.290523 13.995491 21.258419 -0.000210 -0.000037 -0.000033 df Au 17.844264 16.073482 8.704497 0.000050 0.000377 -0.000206 df S 17.196287 13.259134 5.148309 0.000116 0.000287 -0.000158 df Au 14.412286 24.253778 17.059311 -0.000756 0.000819 0.000405 df Au 12.084197 17.872612 9.214003 -0.000901 -0.000091 -0.000420 df S 10.356253 15.359056 5.803061 -0.000148 -0.000042 -0.000017 df S 14.678916 27.286894 20.485080 -0.000301 0.000051 0.000027 df Au 10.160746 12.779947 17.906910 0.000197 -0.000155 0.000151 df Au 11.288921 11.690724 8.129158 -0.000168 0.000200 -0.000150 df Au 17.878331 29.375174 18.207863 -0.000022 0.000064 0.000022 df Au 16.583664 29.224793 8.364709 0.000084 0.000035 -0.000037 df Au 28.394163 14.392312 18.267824 0.000074 -0.000139 -0.000016 df Au 29.097148 15.898801 8.498998 -0.000085 -0.000273 -0.000225 df Au 19.517043 10.053142 7.156258 0.000122 -0.000073 0.000009 df S 21.973157 6.751446 8.865897 -0.000104 0.000088 -0.000016 df Au 20.786176 7.068460 13.143195 -0.000088 -0.000045 0.000113 df Au 21.079618 10.259958 19.195100 0.000023 0.000212 0.000259 df S 19.752634 6.399440 17.418379 -0.000138 -0.000186 -0.000061 df Au 26.452387 23.817785 7.416199 0.000001 0.000157 0.000014 df S 28.004907 27.585565 9.207898 0.000030 0.000022 -0.000084 df Au 28.193591 26.450839 13.505717 0.000052 -0.000056 0.000169 df Au 25.056146 25.142809 19.417988 0.000251 -0.000019 -0.000057 df S 29.135949 25.944503 17.828083 -0.000112 -0.000057 -0.000072 df Au 11.097232 22.971180 7.096605 -0.000312 -0.000141 0.000084 df S 6.975674 22.421174 8.684426 0.000045 0.000040 0.000038 df Au 7.703175 23.181410 13.009853 -0.000058 -0.000070 -0.000086 df Au 10.171012 21.139104 19.040563 0.000138 -0.000055 0.000118 df S 7.508561 24.268407 17.320533 -0.000178 0.000050 -0.000017 df Au 18.887527 18.895232 13.228526 -0.000003 0.000053 -0.000025 df C 6.930239 15.806710 6.131387 -0.000094 -0.000038 0.000004 df C 13.464980 5.820049 7.821524 0.000023 -0.000109 -0.000169 df C 4.819286 16.038252 18.094633 -0.000104 -0.000005 0.000228 df C 13.229963 7.622830 19.865885 -0.000010 -0.000084 -0.000040 df C 4.274971 23.437576 18.273774 -0.000241 0.000037 0.000080 df C 5.119349 25.150951 7.612209 -0.000192 0.000058 -0.000064 df C 15.079561 20.962343 2.696731 0.000053 -0.000185 -0.000194 df C 14.316492 20.004076 23.619412 0.000111 0.000101 0.000212 df C 11.832517 29.222613 20.037159 -0.000052 0.000102 -0.000028 df C 23.380156 32.326696 18.648290 0.000055 0.000094 0.000189 df C 22.385528 31.029249 6.614579 0.000066 0.000083 -0.000031 df C 10.409047 30.323487 8.006609 -0.000073 0.000080 -0.000154 df C 22.833134 21.503095 2.852459 -0.000170 0.000038 -0.000191 df C 31.331233 27.830998 8.247060 0.000155 0.000087 -0.000054 df C 30.016870 29.127587 18.899829 0.000145 0.000156 0.000072 df C 21.892541 21.950708 23.794533 -0.000007 -0.000141 0.000185 df C 31.286889 19.658519 20.225073 0.000111 0.000042 -0.000001 df C 28.182428 8.130223 18.482626 0.000060 -0.000071 0.000180 df C 27.805515 10.034206 6.537191 0.000086 -0.000102 0.000001 df C 33.111204 20.715869 8.308755 0.000125 0.000093 -0.000206 df C 19.365063 14.498387 2.733240 0.000093 0.000116 -0.000200 df C 20.520237 3.789191 7.783806 -0.000076 -0.000246 -0.000099 df C 22.015402 3.996685 18.494624 0.000057 -0.000236 0.000091 df C 19.847111 14.444987 23.686550 -0.000099 0.000029 0.000188 df H 5.983160 14.338024 5.015851 0.000071 0.000141 -0.000032 df H 6.474299 17.682927 5.378681 -0.000014 -0.000169 0.000124 df H 6.345548 15.699904 8.114094 0.000139 0.000048 -0.000132 df H 11.838257 5.259771 6.663462 -0.000032 0.000023 0.000147 df H 14.261299 4.147420 8.752024 -0.000116 0.000093 -0.000058 df H 14.900272 6.736334 6.640376 -0.000085 0.000054 0.000065 df H 5.949849 17.239849 19.348450 0.000051 -0.000149 -0.000056 df H 3.917520 14.520114 19.181831 0.000001 -0.000002 -0.000037 df H 3.363921 17.165873 17.141043 0.000084 -0.000228 0.000044 df H 14.979121 6.769017 20.576919 -0.000240 0.000033 -0.000051 df H 12.996176 7.146985 17.865292 0.000106 0.000173 0.000202 df H 11.606151 6.945216 20.962389 0.000261 0.000056 -0.000152 df H 4.172713 23.559957 20.341282 0.000052 0.000159 -0.000026 df H 3.770615 21.535099 17.647086 0.000178 0.000168 -0.000189 df H 2.995257 24.830851 17.424663 -0.000095 0.000054 0.000228 df H 3.208765 24.949711 8.392968 -0.000121 -0.000029 -0.000162 df H 5.039358 25.087251 5.541415 -0.000119 -0.000126 0.000020 df H 5.959417 26.931026 8.239200 0.000042 -0.000259 0.000119 df H 14.409615 19.144924 3.427345 0.000012 0.000150 -0.000120 df H 17.032343 20.789283 2.026478 -0.000052 0.000080 0.000168 df H 13.865021 21.602179 1.143616 0.000269 0.000063 0.000084 df H 15.118371 21.772663 22.900527 0.000049 -0.000210 0.000032 df H 15.816424 18.800690 24.393121 -0.000095 0.000043 -0.000117 df H 12.914354 20.401885 25.093802 0.000146 -0.000098 0.000054 df H 12.044397 30.948199 21.166310 -0.000035 -0.000277 -0.000049 df H 10.215142 28.117619 20.713275 0.000166 0.000172 -0.000137 df H 11.555430 29.699435 18.041968 0.000165 -0.000111 0.000185 df H 22.470203 33.800494 19.788448 0.000020 0.000035 -0.000095 df H 25.097217 33.088234 17.769705 -0.000168 -0.000029 0.000049 df H 23.844466 30.691268 19.833655 -0.000189 0.000065 -0.000079 df H 22.467355 31.547531 8.616613 0.000018 -0.000202 -0.000287 df H 21.660367 32.613051 5.489827 0.000165 -0.000186 0.000107 df H 24.278923 30.498175 5.962003 -0.000216 0.000118 0.000009 df H 8.554429 30.466289 8.924137 0.000134 0.000169 -0.000042 df H 10.473117 28.663068 6.767851 0.000139 0.000068 0.000071 df H 10.776209 32.046515 6.910959 0.000108 0.000052 0.000169 df H 21.797879 19.903307 2.038873 0.000178 0.000157 0.000165 df H 24.031427 22.372181 1.401360 -0.000149 -0.000260 0.000157 df H 21.512832 22.902534 3.614909 0.000140 -0.000263 -0.000109 df H 31.388203 27.996696 6.180789 -0.000102 0.000104 0.000069 df H 32.414237 26.181823 8.858434 -0.000305 0.000051 0.000118 df H 32.107702 29.549365 9.110684 0.000067 -0.000000 -0.000150 df H 28.652797 30.543663 18.265585 -0.000016 -0.000260 -0.000139 df H 31.893457 29.546619 18.121765 0.000108 0.000038 0.000119 df H 30.105259 29.096318 20.971046 0.000107 -0.000058 0.000018 df H 20.089159 21.159439 24.438821 0.000035 0.000130 -0.000123 df H 22.826022 22.934762 25.362902 -0.000208 -0.000054 -0.000085 df H 23.115067 20.446314 23.068335 -0.000134 0.000131 0.000112 df H 31.134410 21.603071 20.922249 0.000060 -0.000183 -0.000072 df H 31.862192 19.680559 18.236981 -0.000173 -0.000028 0.000190 df H 32.657851 18.596642 21.362121 -0.000175 0.000158 -0.000043 df H 28.039857 6.294308 17.527584 0.000131 0.000107 0.000042 df H 26.495313 8.476184 19.635507 -0.000036 0.000046 -0.000121 df H 29.879035 8.161075 19.675597 0.000155 0.000086 -0.000026 df H 28.104770 9.611974 8.541535 -0.000097 0.000153 -0.000096 df H 29.600695 9.934589 5.503970 -0.000128 -0.000031 -0.000093 df H 26.448510 8.684536 5.743128 0.000102 0.000010 0.000112 df H 34.166693 22.220583 9.268381 -0.000048 -0.000135 -0.000020 df H 31.652064 21.532628 7.084222 0.000008 -0.000142 0.000025 df H 34.419898 19.561708 7.187535 0.000074 0.000034 0.000115 df H 21.255964 14.826364 3.509149 -0.000278 -0.000043 -0.000081 df H 18.549641 16.276553 2.050520 -0.000008 -0.000161 0.000084 df H 19.454836 13.128895 1.179239 -0.000050 0.000242 0.000120 df H 18.517602 3.710120 8.283182 0.000085 0.000257 0.000059 df H 21.542071 2.227078 8.687014 0.000008 -0.000053 -0.000072 df H 20.751012 3.684416 5.725650 0.000121 -0.000042 0.000012 df H 23.954039 4.507362 17.994579 -0.000194 0.000139 -0.000023 df H 21.496035 2.201246 17.595818 -0.000004 -0.000064 0.000033 df H 21.827886 3.831927 20.553432 -0.000250 -0.000106 -0.000023 df H 20.109368 16.348213 24.463121 0.000058 -0.000167 -0.000064 df H 20.148958 13.036980 25.178255 0.000027 0.000138 -0.000013 df H 17.944667 14.246514 22.895175 0.000222 0.000154 0.000038 df binding energy -20.8727993Ha -567.97801eV -13098.141kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6156943Ha Electrostatic = -1.5339457Ha Exchange-correlation = 7.3753357Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044172Ha ===================== Total DFT-D energy = -18979.0552094Ha Total Energy Binding E Time Iter Ef -18979.055209Ha -20.8727993Ha 10.9m 14 Df binding energy extrapolated to T=0K -20.8727993 Ha -567.97801 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 8.348529 9.701524 9.340591 2 S 6.755209 9.621184 11.166546 3 Au 9.025860 11.295881 4.627860 4 S 7.974344 12.388052 2.731800 5 Au 9.533056 12.932457 7.015160 6 Au 11.842145 14.478150 7.673668 7 Au 6.848502 13.677087 6.381842 8 Au 7.695231 8.130635 6.940911 9 Au 5.169017 9.355648 7.486290 10 Au 8.405398 5.427517 6.333850 11 Au 12.295951 11.871151 7.064144 12 Au 13.597661 10.582032 9.123355 13 Au 11.378148 13.459013 5.011648 14 Au 14.774495 10.927358 6.507903 15 Au 7.215963 11.056579 6.962169 16 S 3.593760 7.720023 8.271935 17 S 16.783373 9.893867 5.695431 18 Au 12.774745 8.948821 7.035473 19 Au 10.512715 11.502068 9.396368 20 S 11.190983 12.855690 11.293073 21 Au 11.650738 10.255286 4.658456 22 S 13.173400 10.698083 2.823091 23 Au 12.940137 6.150167 7.615803 24 S 10.742531 14.976383 3.231233 25 S 11.222311 16.638824 8.513393 26 Au 10.465885 7.063956 6.990906 27 S 15.105705 5.584206 8.478941 28 Au 12.339034 7.144138 4.976507 29 S 14.018245 6.993841 3.228779 30 S 14.912924 9.610594 10.911756 31 Au 8.650523 6.529853 8.992974 32 S 7.130727 5.849960 10.753591 33 S 6.529412 4.210680 5.457699 34 S 6.769071 15.934192 5.566883 35 Au 10.998789 8.727801 9.376390 36 S 11.795637 7.406095 11.249471 37 Au 9.442778 8.505720 4.606221 38 S 9.099883 7.016432 2.724368 39 Au 7.626654 12.834546 9.027399 40 Au 6.394682 9.457779 4.875841 41 S 5.480293 8.127662 3.070848 42 S 7.767748 14.439602 10.840237 43 Au 5.376835 6.762857 9.475929 44 Au 5.973840 6.186465 4.301765 45 Au 9.460805 15.544673 9.635186 46 Au 8.775697 15.465094 4.426413 47 Au 15.025544 7.616083 9.666916 48 Au 15.397548 8.413283 4.497476 49 Au 10.327974 5.319894 3.786928 50 S 11.627694 3.572711 4.691631 51 Au 10.999571 3.740468 6.955079 52 Au 11.154854 5.429336 10.157609 53 S 10.452644 3.386438 9.217409 54 Au 13.998000 12.603829 3.924484 55 S 14.819559 14.597653 4.872610 56 Au 14.919406 13.997181 7.146918 57 Au 13.259142 13.305002 10.275557 58 S 15.418080 13.729240 9.434215 59 Au 5.872402 12.155825 3.755361 60 S 3.691368 11.864774 4.595600 61 Au 4.076344 12.267074 6.884518 62 Au 5.382268 11.186332 10.075832 63 S 3.973359 12.842288 9.165631 64 Au 9.994849 9.998926 7.000235 65 C 3.667325 8.364551 3.244590 66 C 7.125361 3.079837 4.138972 67 C 2.550256 8.487078 9.575268 68 C 7.000995 4.033828 10.512574 69 C 2.262217 12.402631 9.670065 70 C 2.709043 13.309310 4.028208 71 C 7.979760 11.092794 1.427049 72 C 7.575962 10.585701 12.498855 73 C 6.261498 15.463941 10.603208 74 C 12.372246 17.106551 9.868250 75 C 11.845911 16.419971 3.500284 76 C 5.508231 16.046498 4.236915 77 C 12.082774 11.378948 1.509456 78 C 16.579775 14.727530 4.364156 79 C 15.884243 15.413655 10.001359 80 C 11.585034 11.615814 12.591525 81 C 16.556309 10.402840 10.702648 82 C 14.913499 4.302329 9.780584 83 C 14.714045 5.309873 3.459333 84 C 17.521695 10.962366 4.396804 85 C 10.247550 7.672216 1.446369 86 C 10.858842 2.005153 4.119013 87 C 11.650049 2.114954 9.786933 88 C 10.502639 7.643958 12.534382 89 H 3.166152 7.587356 2.654274 90 H 3.426051 9.357402 2.846275 91 H 3.357919 8.308032 4.293793 92 H 6.264536 2.783351 3.526152 93 H 7.546754 2.194720 4.631371 94 H 7.884884 3.564715 3.513936 95 H 3.148525 9.122935 10.238759 96 H 2.073062 7.683713 10.150588 97 H 1.780110 9.083789 9.070649 98 H 7.926609 3.582010 10.888836 99 H 6.877280 3.782021 9.453905 100 H 6.141711 3.675250 11.092818 101 H 2.208105 12.467392 10.764143 102 H 1.995323 11.395884 9.338436 103 H 1.585022 13.139921 9.220735 104 H 1.698005 13.202819 4.441368 105 H 2.666714 13.275602 2.932390 106 H 3.153588 14.251285 4.359997 107 H 7.625240 10.131058 1.813673 108 H 9.013128 11.001215 1.072366 109 H 7.337053 11.431381 0.605176 110 H 8.000298 11.521597 12.118437 111 H 8.369691 9.948897 12.908284 112 H 6.833982 10.796212 13.279068 113 H 6.373620 16.377081 11.200729 114 H 5.405620 14.879203 10.960993 115 H 6.114870 15.716264 9.547398 116 H 11.890719 17.886451 10.471596 117 H 13.280875 17.509540 9.403323 118 H 12.617948 16.241119 10.495518 119 H 11.889212 16.694235 4.559715 120 H 11.462173 17.258083 2.905091 121 H 12.847853 16.138939 3.154956 122 H 4.526809 16.122066 4.722450 123 H 5.542135 15.167842 3.581393 124 H 5.702524 16.958285 3.657122 125 H 11.534941 10.532376 1.078925 126 H 12.716884 11.838849 0.741568 127 H 11.384100 12.119499 1.912927 128 H 16.609922 14.815214 3.270733 129 H 17.152875 13.854824 4.687682 130 H 16.990664 15.636850 4.821166 131 H 15.162407 16.163011 9.665731 132 H 16.877290 15.635397 9.589625 133 H 15.931017 15.397108 11.097400 134 H 10.630725 11.197093 12.932467 135 H 12.079011 12.136554 13.421469 136 H 12.231967 10.819723 12.207237 137 H 16.475620 11.431853 11.071577 138 H 16.860746 10.414503 9.650595 139 H 17.281791 9.840919 11.304348 140 H 14.838053 3.330804 9.275198 141 H 14.020716 4.485404 10.390663 142 H 15.811305 4.318655 10.411878 143 H 14.872404 5.086438 4.519986 144 H 15.664013 5.257158 2.912575 145 H 13.995949 4.595658 3.039133 146 H 18.080235 11.758626 4.904616 147 H 16.749551 11.394576 3.748809 148 H 18.214226 10.351610 3.803480 149 H 11.248172 7.845774 1.856962 150 H 9.816047 8.613181 1.085088 151 H 10.295056 6.947512 0.624027 152 H 9.799093 1.963311 4.383271 153 H 11.399573 1.178519 4.596970 154 H 10.980963 1.949709 3.029883 155 H 12.675932 2.385193 9.522321 156 H 11.375212 1.164849 9.311306 157 H 11.550820 2.027768 10.876408 158 H 10.641419 8.651102 12.945326 159 H 10.662369 6.898873 13.323759 160 H 9.495909 7.538931 12.115605 ---------------------------------------------------------------------- Energy is -20.872799326 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0552094 -0.0000120 0.000416 0.003981 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650778Ha -20.4683675Ha 1.54E-02 11.0m 1 Ef -18978.643140Ha -20.4607301Ha 1.20E-02 11.0m 2 Ef -18978.651514Ha -20.4691044Ha 2.43E-03 11.0m 3 Ef -18978.650884Ha -20.4684743Ha 1.16E-03 11.0m 4 Ef -18978.650802Ha -20.4683922Ha 8.24E-04 11.0m 5 Ef -18978.650764Ha -20.4683543Ha 5.53E-04 11.1m 6 Ef -18978.650763Ha -20.4683528Ha 9.04E-05 11.1m 7 Ef -18978.650782Ha -20.4683724Ha 3.88E-05 11.1m 8 Ef -18978.650787Ha -20.4683765Ha 1.73E-05 11.1m 9 Ef -18978.650788Ha -20.4683777Ha 1.06E-05 11.1m 10 Ef -18978.650789Ha -20.4683792Ha 4.65E-06 11.2m 11 Ef -18978.650790Ha -20.4683801Ha 1.92E-06 11.2m 12 Ef -18978.650791Ha -20.4683805Ha 9.16E-07 11.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16168Ha -4.400eV Energy of Lowest Unoccupied Molecular Orbital: -0.11576Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776946 18.329243 17.652045 0.000306 0.000038 0.000183 df S 12.764123 18.179711 21.102407 0.000031 0.000103 0.000016 df Au 17.057498 21.347480 8.744427 0.000220 -0.000173 -0.000235 df S 15.069423 23.411865 5.161825 0.000050 0.000017 0.000006 df Au 18.014747 24.439306 13.256440 0.000002 0.000158 0.000068 df Au 22.378873 27.359379 14.500724 -0.000664 -0.000873 0.000519 df Au 12.942147 25.845955 12.060050 0.001032 -0.001094 -0.000600 df Au 14.540880 15.364911 13.117062 -0.000034 -0.000085 -0.000055 df Au 9.767989 17.680201 14.146600 0.000953 0.000011 0.000517 df Au 15.883706 10.257006 11.969537 0.000420 0.001412 -0.000623 df Au 23.233894 22.431425 13.349584 0.000094 0.000089 -0.000027 df Au 25.695863 19.997200 17.240698 0.001057 0.000321 0.000479 df Au 21.502288 25.433512 9.471185 0.000628 0.000815 -0.000365 df Au 27.919289 20.649832 12.298877 -0.001398 -0.000476 -0.000676 df Au 13.638228 20.893440 13.157244 -0.000156 0.000029 -0.000031 df S 6.792116 14.588125 15.631702 -0.000185 -0.000006 -0.000160 df S 31.714789 18.695308 10.762274 0.000219 0.000095 0.000225 df Au 24.140836 16.910604 13.295479 0.000172 -0.000038 -0.000037 df Au 19.863026 21.737669 17.757797 -0.000076 -0.000269 0.000195 df S 21.147781 24.295548 21.341513 -0.000082 -0.000048 -0.000016 df Au 22.017183 19.376720 8.802328 -0.000246 -0.000107 -0.000185 df S 24.895871 20.215920 5.334388 -0.000007 0.000047 -0.000049 df Au 24.452343 11.621893 14.391436 -0.000348 0.000821 0.000393 df S 20.300211 28.300672 6.105871 -0.000014 0.000177 -0.000031 df S 21.206304 31.442556 16.088010 0.000063 0.000157 -0.000108 df Au 19.776700 13.351696 13.211253 0.000113 -0.000169 -0.000057 df S 28.545501 10.553087 16.023418 0.000141 -0.000056 -0.000133 df Au 23.316511 13.500307 9.404704 0.000370 -0.000748 -0.000217 df S 26.490585 13.216790 6.101286 0.000168 0.000017 -0.000055 df S 28.181481 18.159916 20.620515 0.000028 0.000034 0.000081 df Au 16.346431 12.339673 16.994422 -0.000412 -0.001009 0.000403 df S 13.473613 11.055446 20.322466 -0.000072 -0.000099 -0.000043 df S 12.337451 7.958209 10.312620 -0.000089 -0.000246 0.000205 df S 12.792645 30.111502 10.518743 -0.000140 0.000137 0.000277 df Au 20.787447 16.495520 17.719474 -0.000159 0.000141 0.000156 df S 22.292116 13.995564 21.259249 -0.000099 -0.000058 0.000023 df Au 17.840930 16.073759 8.703898 0.000009 0.000370 -0.000192 df S 17.195257 13.257139 5.148069 0.000021 0.000102 -0.000062 df Au 14.412655 24.254248 17.059379 -0.000767 0.000792 0.000355 df Au 12.084218 17.873453 9.214544 -0.000886 -0.000045 -0.000339 df S 10.356569 15.358709 5.802704 -0.000089 -0.000120 -0.000067 df S 14.680254 27.287787 20.485941 -0.000094 0.000034 0.000057 df Au 10.159510 12.780210 17.907962 0.000116 -0.000112 0.000119 df Au 11.289240 11.690348 8.128201 -0.000122 0.000102 -0.000099 df Au 17.878546 29.376018 18.209067 -0.000034 0.000058 0.000057 df Au 16.583474 29.224690 8.363157 0.000078 0.000041 -0.000047 df Au 28.394330 14.392147 18.268680 0.000072 -0.000065 0.000035 df Au 29.096971 15.899437 8.498423 -0.000000 -0.000172 -0.000158 df Au 19.517043 10.053470 7.156064 0.000053 0.000052 -0.000070 df S 21.974147 6.751272 8.865410 0.000027 0.000077 0.000004 df Au 20.787688 7.067899 13.142696 -0.000063 -0.000081 0.000071 df Au 21.079978 10.261074 19.193977 -0.000032 0.000146 0.000207 df S 19.753985 6.400568 17.418510 -0.000226 -0.000088 0.000011 df Au 26.452031 23.816545 7.416082 -0.000080 0.000040 -0.000052 df S 28.004924 27.585109 9.207293 -0.000058 0.000114 -0.000086 df Au 28.194113 26.451634 13.505347 0.000070 -0.000019 0.000100 df Au 25.054663 25.142584 19.417809 0.000090 -0.000077 0.000009 df S 29.135478 25.945063 17.828717 0.000011 -0.000079 0.000029 df Au 11.099003 22.971988 7.096377 -0.000152 -0.000140 0.000005 df S 6.976654 22.421917 8.683987 -0.000038 -0.000039 -0.000037 df Au 7.702732 23.182207 13.010062 -0.000108 -0.000052 -0.000066 df Au 10.171859 21.138401 19.039850 0.000131 0.000001 0.000093 df S 7.509667 24.267809 17.321437 -0.000008 0.000114 0.000059 df Au 18.887133 18.895534 13.228447 0.000003 0.000056 -0.000026 df C 6.930161 15.806593 6.131300 -0.000203 -0.000003 -0.000005 df C 13.465461 5.819968 7.821299 0.000097 -0.000231 -0.000251 df C 4.819368 16.039011 18.094273 -0.000199 0.000070 0.000305 df C 13.229191 7.622758 19.866418 0.000001 -0.000246 -0.000046 df C 4.275196 23.436203 18.273416 -0.000328 -0.000007 0.000098 df C 5.120651 25.152187 7.612690 -0.000201 0.000098 -0.000068 df C 15.078778 20.962165 2.696849 0.000081 -0.000327 -0.000351 df C 14.315877 20.004283 23.618997 0.000211 0.000183 0.000356 df C 11.832382 29.222990 20.037579 -0.000221 0.000186 -0.000041 df C 23.380708 32.326182 18.648287 0.000186 0.000133 0.000285 df C 22.385291 31.029730 6.614856 0.000221 0.000221 -0.000019 df C 10.408223 30.322528 8.006120 -0.000203 0.000093 -0.000243 df C 22.833092 21.503957 2.852168 -0.000402 0.000147 -0.000452 df C 31.331970 27.830246 8.247195 0.000266 0.000088 -0.000089 df C 30.015874 29.128422 18.899683 0.000148 0.000213 0.000088 df C 21.893512 21.950602 23.794440 0.000020 -0.000292 0.000357 df C 31.287515 19.658211 20.225043 0.000268 0.000149 -0.000005 df C 28.181484 8.129779 18.482575 0.000048 -0.000147 0.000221 df C 27.805570 10.034375 6.537142 0.000097 -0.000189 -0.000006 df C 33.110614 20.716146 8.308729 0.000200 0.000212 -0.000290 df C 19.365665 14.497631 2.733454 0.000238 0.000227 -0.000385 df C 20.519838 3.789190 7.783935 -0.000115 -0.000325 -0.000127 df C 22.017240 3.997296 18.494339 0.000134 -0.000301 0.000122 df C 19.846848 14.444599 23.686156 -0.000207 0.000066 0.000311 df H 5.982690 14.337795 5.016648 0.000079 0.000190 0.000042 df H 6.474897 17.682540 5.378051 0.000024 -0.000223 0.000130 df H 6.345470 15.699795 8.113860 0.000129 0.000013 -0.000188 df H 11.839099 5.259878 6.662882 -0.000002 0.000067 0.000165 df H 14.261403 4.147941 8.752868 -0.000119 0.000126 -0.000072 df H 14.900923 6.735965 6.640275 -0.000111 0.000028 0.000055 df H 5.949756 17.240555 19.348094 0.000010 -0.000172 -0.000063 df H 3.917708 14.521125 19.181646 0.000046 0.000025 -0.000048 df H 3.364629 17.166697 17.140120 0.000123 -0.000234 0.000069 df H 14.978852 6.770226 20.576932 -0.000303 0.000101 -0.000085 df H 12.995195 7.146965 17.865990 0.000099 0.000158 0.000261 df H 11.605847 6.944322 20.962810 0.000292 0.000058 -0.000202 df H 4.172284 23.559657 20.340566 0.000066 0.000124 -0.000123 df H 3.769247 21.533538 17.648433 0.000079 0.000164 -0.000120 df H 2.996829 24.829613 17.422875 -0.000036 0.000026 0.000222 df H 3.210788 24.950018 8.394212 -0.000010 -0.000044 -0.000169 df H 5.040197 25.087899 5.542278 -0.000083 -0.000127 0.000147 df H 5.959226 26.933378 8.238275 -0.000042 -0.000223 0.000052 df H 14.409656 19.145352 3.429233 0.000030 0.000190 -0.000134 df H 17.031033 20.789242 2.025913 -0.000131 0.000080 0.000212 df H 13.862933 21.601397 1.144829 0.000295 0.000062 0.000154 df H 15.116544 21.772798 22.899159 -0.000014 -0.000240 0.000067 df H 15.815626 18.801317 24.392969 -0.000168 0.000066 -0.000159 df H 12.913321 20.402403 25.092286 0.000216 -0.000120 -0.000085 df H 12.043818 30.949114 21.165618 -0.000048 -0.000310 -0.000110 df H 10.216166 28.117234 20.714516 0.000236 0.000191 -0.000157 df H 11.554677 29.699133 18.042458 0.000153 -0.000090 0.000241 df H 22.470553 33.799303 19.788848 0.000027 -0.000020 -0.000123 df H 25.096965 33.088033 17.768984 -0.000229 -0.000064 0.000068 df H 23.845608 30.690816 19.833315 -0.000191 0.000109 -0.000075 df H 22.466390 31.548191 8.616743 0.000014 -0.000189 -0.000331 df H 21.660126 32.613234 5.489971 0.000178 -0.000214 0.000149 df H 24.278322 30.498091 5.962719 -0.000318 0.000113 0.000036 df H 8.554465 30.464691 8.925018 0.000192 0.000145 -0.000053 df H 10.471926 28.662132 6.767451 0.000116 0.000104 0.000069 df H 10.774819 32.045309 6.910207 0.000127 0.000001 0.000190 df H 21.798033 19.904401 2.038807 0.000237 0.000225 0.000222 df H 24.031770 22.373485 1.402241 -0.000193 -0.000302 0.000285 df H 21.513915 22.903109 3.616089 0.000228 -0.000317 -0.000143 df H 31.388894 27.996503 6.181270 -0.000110 0.000079 0.000174 df H 32.416494 26.181766 8.857707 -0.000241 0.000081 0.000068 df H 32.106809 29.548733 9.111418 -0.000001 -0.000066 -0.000160 df H 28.652939 30.545968 18.266749 0.000057 -0.000223 -0.000065 df H 31.892089 29.546139 18.120958 -0.000010 -0.000022 0.000139 df H 30.105021 29.096856 20.970455 0.000085 -0.000063 -0.000131 df H 20.090523 21.159419 24.438998 0.000116 0.000164 -0.000156 df H 22.827693 22.934633 25.361943 -0.000251 -0.000077 -0.000185 df H 23.115626 20.446825 23.066762 -0.000162 0.000168 0.000131 df H 31.133936 21.602263 20.922619 0.000046 -0.000256 -0.000096 df H 31.862747 19.680620 18.237051 -0.000153 -0.000030 0.000232 df H 32.658729 18.596451 21.361590 -0.000200 0.000182 -0.000090 df H 28.038451 6.294441 17.526713 0.000142 0.000134 0.000036 df H 26.495210 8.475917 19.636423 0.000025 0.000042 -0.000090 df H 29.877916 8.160046 19.675391 0.000062 0.000102 -0.000052 df H 28.104732 9.611416 8.541150 -0.000058 0.000141 -0.000179 df H 29.601076 9.934470 5.505068 -0.000200 -0.000055 -0.000005 df H 26.448827 8.685401 5.742273 0.000158 0.000091 0.000137 df H 34.166380 22.219995 9.269118 -0.000078 -0.000151 -0.000042 df H 31.651895 21.533817 7.084422 0.000048 -0.000142 0.000016 df H 34.418434 19.561635 7.187148 0.000018 0.000037 0.000140 df H 21.256150 14.825443 3.510052 -0.000310 -0.000044 -0.000111 df H 18.550092 16.275501 2.051147 0.000028 -0.000249 0.000130 df H 19.455311 13.127906 1.180090 -0.000075 0.000283 0.000219 df H 18.517362 3.708551 8.283122 0.000126 0.000175 0.000006 df H 21.542179 2.227866 8.686942 -0.000058 0.000073 -0.000114 df H 20.750278 3.684467 5.726126 0.000094 -0.000025 0.000144 df H 23.956469 4.505492 17.994102 -0.000161 0.000059 0.000021 df H 21.495771 2.202609 17.595737 -0.000004 0.000018 0.000040 df H 21.830013 3.833060 20.552953 -0.000238 -0.000082 -0.000109 df H 20.108409 16.347614 24.462676 0.000071 -0.000253 -0.000106 df H 20.148780 13.036538 25.177176 0.000004 0.000221 -0.000148 df H 17.945052 14.244745 22.894194 0.000289 0.000121 0.000091 df binding energy -20.8728169Ha -567.97849eV -13098.152kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6200008Ha Electrostatic = -1.5296391Ha Exchange-correlation = 7.3753371Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044363Ha ===================== Total DFT-D energy = -18979.0552269Ha Total Energy Binding E Time Iter Ef -18979.055227Ha -20.8728169Ha 11.3m 14 Df binding energy extrapolated to T=0K -20.8728169 Ha -567.97849 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 8.348800 9.699418 9.341060 2 S 6.754483 9.620289 11.166913 3 Au 9.026439 11.296600 4.627351 4 S 7.974395 12.389025 2.731520 5 Au 9.532993 12.932724 7.015006 6 Au 11.842390 14.477960 7.673453 7 Au 6.848690 13.677090 6.381904 8 Au 7.694703 8.130761 6.941250 9 Au 5.168997 9.355959 7.486058 10 Au 8.405295 5.427774 6.334006 11 Au 12.294847 11.870199 7.064296 12 Au 13.597665 10.582063 9.123385 13 Au 11.378521 13.458835 5.011935 14 Au 14.774252 10.927420 6.508286 15 Au 7.217039 11.056332 6.962514 16 S 3.594233 7.719703 8.271941 17 S 16.782744 9.893131 5.695150 18 Au 12.774780 8.948707 7.035665 19 Au 10.511061 11.503079 9.397022 20 S 11.190924 12.856650 11.293443 21 Au 11.650991 10.253719 4.657991 22 S 13.174328 10.697804 2.822837 23 Au 12.939623 6.150041 7.615620 24 S 10.742409 14.976071 3.231088 25 S 11.221893 16.638684 8.513408 26 Au 10.465379 7.065413 6.991094 27 S 15.105629 5.584453 8.479228 28 Au 12.338566 7.144055 4.976755 29 S 14.018214 6.994024 3.228662 30 S 14.912997 9.609814 10.911907 31 Au 8.650159 6.529874 8.993061 32 S 7.129929 5.850290 10.754186 33 S 6.528698 4.211303 5.457203 34 S 6.769576 15.934321 5.566279 35 Au 11.000243 8.729053 9.376742 36 S 11.796480 7.406133 11.249910 37 Au 9.441014 8.505867 4.605905 38 S 9.099338 7.015376 2.724241 39 Au 7.626848 12.834796 9.027435 40 Au 6.394693 9.458224 4.876127 41 S 5.480461 8.127479 3.070659 42 S 7.768456 14.440075 10.840693 43 Au 5.376181 6.762996 9.476485 44 Au 5.974009 6.186266 4.301259 45 Au 9.460919 15.545119 9.635823 46 Au 8.775596 15.465040 4.425592 47 Au 15.025633 7.615996 9.667369 48 Au 15.397454 8.413620 4.497172 49 Au 10.327974 5.320067 3.786826 50 S 11.628218 3.572620 4.691373 51 Au 11.000371 3.740171 6.954815 52 Au 11.155044 5.429927 10.157015 53 S 10.453359 3.387035 9.217479 54 Au 13.997812 12.603173 3.924421 55 S 14.819568 14.597411 4.872290 56 Au 14.919682 13.997602 7.146722 57 Au 13.258357 13.304883 10.275462 58 S 15.417831 13.729536 9.434551 59 Au 5.873339 12.156253 3.755241 60 S 3.691886 11.865167 4.595368 61 Au 4.076110 12.267495 6.884628 62 Au 5.382716 11.185960 10.075455 63 S 3.973944 12.841972 9.166110 64 Au 9.994640 9.999086 7.000193 65 C 3.667283 8.364489 3.244544 66 C 7.125615 3.079794 4.138853 67 C 2.550300 8.487479 9.575077 68 C 7.000587 4.033790 10.512856 69 C 2.262336 12.401904 9.669876 70 C 2.709732 13.309964 4.028462 71 C 7.979346 11.092700 1.427111 72 C 7.575636 10.585811 12.498635 73 C 6.261427 15.464141 10.603430 74 C 12.372538 17.106279 9.868248 75 C 11.845786 16.420226 3.500431 76 C 5.507794 16.045991 4.236656 77 C 12.082752 11.379404 1.509302 78 C 16.580164 14.727132 4.364228 79 C 15.883717 15.414097 10.001281 80 C 11.585548 11.615758 12.591476 81 C 16.556640 10.402677 10.702632 82 C 14.912999 4.302094 9.780557 83 C 14.714074 5.309963 3.459307 84 C 17.521383 10.962512 4.396790 85 C 10.247869 7.671816 1.446482 86 C 10.858631 2.005153 4.119081 87 C 11.651022 2.115278 9.786783 88 C 10.502499 7.643752 12.534174 89 H 3.165903 7.587234 2.654696 90 H 3.426368 9.357197 2.845942 91 H 3.357878 8.307974 4.293670 92 H 6.264982 2.783408 3.525845 93 H 7.546809 2.194996 4.631818 94 H 7.885229 3.564519 3.513882 95 H 3.148475 9.123309 10.238570 96 H 2.073162 7.684249 10.150490 97 H 1.780485 9.084225 9.070161 98 H 7.926467 3.582649 10.888844 99 H 6.876761 3.782011 9.454275 100 H 6.141550 3.674777 11.093042 101 H 2.207878 12.467233 10.763764 102 H 1.994600 11.395058 9.339149 103 H 1.585854 13.139266 9.219788 104 H 1.699076 13.202981 4.442026 105 H 2.667158 13.275944 2.932847 106 H 3.153487 14.252530 4.359507 107 H 7.625262 10.131284 1.814672 108 H 9.012434 11.001193 1.072067 109 H 7.335948 11.430967 0.605817 110 H 7.999330 11.521669 12.117713 111 H 8.369269 9.949228 12.908203 112 H 6.833435 10.796487 13.278266 113 H 6.373314 16.377566 11.200363 114 H 5.406162 14.879000 10.961650 115 H 6.114472 15.716104 9.547658 116 H 11.890905 17.885821 10.471807 117 H 13.280742 17.509433 9.402941 118 H 12.618552 16.240880 10.495339 119 H 11.888701 16.694584 4.559784 120 H 11.462045 17.258180 2.905167 121 H 12.847535 16.138895 3.155335 122 H 4.526828 16.121220 4.722916 123 H 5.541505 15.167347 3.581181 124 H 5.701789 16.957647 3.656724 125 H 11.535022 10.532956 1.078890 126 H 12.717065 11.839538 0.742034 127 H 11.384673 12.119803 1.913552 128 H 16.610287 14.815111 3.270987 129 H 17.154070 13.854794 4.687297 130 H 16.990192 15.636516 4.821555 131 H 15.162482 16.164230 9.666347 132 H 16.876567 15.635144 9.589198 133 H 15.930891 15.397393 11.097087 134 H 10.631447 11.197082 12.932561 135 H 12.079895 12.136485 13.420962 136 H 12.232262 10.819994 12.206405 137 H 16.475369 11.431425 11.071773 138 H 16.861040 10.414536 9.650632 139 H 17.282255 9.840818 11.304067 140 H 14.837309 3.330875 9.274737 141 H 14.020661 4.485262 10.391148 142 H 15.810712 4.318110 10.411769 143 H 14.872384 5.086142 4.519782 144 H 15.664215 5.257095 2.913157 145 H 13.996117 4.596116 3.038680 146 H 18.080070 11.758315 4.905006 147 H 16.749461 11.395205 3.748915 148 H 18.213451 10.351572 3.803275 149 H 11.248270 7.845287 1.857439 150 H 9.816286 8.612624 1.085420 151 H 10.295307 6.946989 0.624477 152 H 9.798966 1.962481 4.383239 153 H 11.399630 1.178936 4.596932 154 H 10.980574 1.949736 3.030135 155 H 12.677217 2.384204 9.522069 156 H 11.375072 1.165571 9.311263 157 H 11.551945 2.028368 10.876155 158 H 10.640912 8.650785 12.945091 159 H 10.662275 6.898639 13.323188 160 H 9.496113 7.537995 12.115086 ---------------------------------------------------------------------- Energy is -20.872816862 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380783 13.22781514347102 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 -18979.0552269 -0.0000175 0.000452 0.004762 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650777Ha -20.4683667Ha 1.54E-02 11.4m 1 Ef -18978.643137Ha -20.4607265Ha 1.20E-02 11.4m 2 Ef -18978.651515Ha -20.4691052Ha 2.43E-03 11.4m 3 Ef -18978.650888Ha -20.4684779Ha 1.17E-03 11.4m 4 Ef -18978.650806Ha -20.4683956Ha 8.32E-04 11.4m 5 Ef -18978.650767Ha -20.4683566Ha 5.57E-04 11.5m 6 Ef -18978.650764Ha -20.4683543Ha 9.03E-05 11.5m 7 Ef -18978.650784Ha -20.4683738Ha 3.88E-05 11.5m 8 Ef -18978.650788Ha -20.4683780Ha 1.74E-05 11.5m 9 Ef -18978.650789Ha -20.4683792Ha 1.06E-05 11.5m 10 Ef -18978.650791Ha -20.4683806Ha 4.83E-06 11.6m 11 Ef -18978.650792Ha -20.4683815Ha 1.95E-06 11.6m 12 Ef -18978.650792Ha -20.4683820Ha 9.13E-07 11.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16165Ha -4.399eV Energy of Lowest Unoccupied Molecular Orbital: -0.11578Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.777125 18.324481 17.652831 0.000273 -0.000034 0.000128 df S 12.762540 18.177578 21.103180 -0.000076 0.000023 0.000082 df Au 17.058634 21.349481 8.743691 0.000165 -0.000088 -0.000231 df S 15.069537 23.413979 5.161173 -0.000086 0.000116 0.000106 df Au 18.014670 24.439550 13.256004 -0.000006 0.000145 0.000063 df Au 22.379421 27.359088 14.500279 -0.000649 -0.000843 0.000521 df Au 12.942423 25.846122 12.060255 0.001030 -0.001071 -0.000611 df Au 14.539904 15.365404 13.117811 -0.000042 -0.000040 -0.000028 df Au 9.767809 17.680844 14.146080 0.000932 -0.000016 0.000520 df Au 15.883451 10.257422 11.969983 0.000420 0.001397 -0.000621 df Au 23.231436 22.429294 13.349962 -0.000023 -0.000003 -0.000037 df Au 25.695921 19.997208 17.240962 0.001054 0.000337 0.000449 df Au 21.503150 25.433165 9.471547 0.000655 0.000813 -0.000334 df Au 27.918885 20.650055 12.299785 -0.001370 -0.000478 -0.000679 df Au 13.640674 20.892898 13.158039 -0.000029 -0.000034 -0.000035 df S 6.793288 14.587453 15.631870 0.000005 -0.000155 -0.000130 df S 31.713201 18.693676 10.761435 0.000080 -0.000159 0.000155 df Au 24.140565 16.910480 13.295876 0.000143 -0.000021 -0.000010 df Au 19.859361 21.740282 17.758928 -0.000065 -0.000190 0.000192 df S 21.147673 24.297672 21.342366 0.000023 0.000109 -0.000096 df Au 22.018077 19.373247 8.801538 -0.000169 -0.000129 -0.000149 df S 24.897844 20.215188 5.333885 0.000208 0.000072 0.000050 df Au 24.451322 11.621500 14.391085 -0.000350 0.000793 0.000388 df S 20.300003 28.299779 6.105542 -0.000141 0.000059 -0.000068 df S 21.205366 31.442092 16.088145 -0.000090 0.000140 -0.000133 df Au 19.775480 13.354949 13.211770 0.000089 -0.000020 -0.000069 df S 28.545135 10.553644 16.024148 0.000211 0.000005 -0.000090 df Au 23.315495 13.500096 9.404950 0.000336 -0.000771 -0.000195 df S 26.490274 13.217153 6.101044 0.000162 0.000053 -0.000114 df S 28.181619 18.158247 20.620810 -0.000083 -0.000177 0.000064 df Au 16.345562 12.339650 16.994807 -0.000388 -0.001006 0.000368 df S 13.472000 11.056265 20.323871 -0.000108 0.000036 0.000034 df S 12.336063 7.959791 10.311345 -0.000264 -0.000032 0.000135 df S 12.793855 30.111602 10.517138 0.000006 0.000165 0.000261 df Au 20.790974 16.498103 17.720007 -0.000102 0.000137 0.000095 df S 22.294110 13.995751 21.260169 0.000022 -0.000058 0.000110 df Au 17.836923 16.073634 8.703458 -0.000052 0.000313 -0.000171 df S 17.194007 13.254774 5.147837 -0.000059 -0.000092 0.000022 df Au 14.413111 24.254940 17.059710 -0.000781 0.000781 0.000332 df Au 12.084160 17.874452 9.214892 -0.000885 -0.000008 -0.000287 df S 10.357049 15.358515 5.802351 -0.000023 -0.000177 -0.000119 df S 14.681855 27.288747 20.486923 0.000133 0.000014 0.000074 df Au 10.157946 12.780566 17.909017 -0.000021 -0.000044 0.000046 df Au 11.289643 11.689781 8.127195 -0.000061 -0.000059 -0.000007 df Au 17.878795 29.376997 18.210377 -0.000038 0.000059 0.000083 df Au 16.583165 29.224572 8.361435 0.000037 0.000062 -0.000027 df Au 28.394507 14.392001 18.269617 0.000070 0.000021 0.000087 df Au 29.096809 15.900273 8.497943 0.000136 -0.000020 -0.000040 df Au 19.516933 10.053717 7.156007 -0.000025 0.000190 -0.000151 df S 21.975287 6.750977 8.864819 0.000151 0.000017 0.000016 df Au 20.789483 7.067420 13.142030 -0.000036 -0.000117 0.000017 df Au 21.080582 10.262166 19.192454 -0.000110 0.000023 0.000119 df S 19.755809 6.401930 17.418620 -0.000269 0.000011 0.000114 df Au 26.451867 23.815045 7.416055 -0.000160 -0.000078 -0.000119 df S 28.005016 27.584472 9.206708 -0.000122 0.000206 -0.000071 df Au 28.194588 26.452531 13.504827 0.000082 0.000027 -0.000003 df Au 25.052843 25.142570 19.417522 -0.000105 -0.000135 0.000085 df S 29.134930 25.945774 17.829387 0.000168 -0.000073 0.000149 df Au 11.101196 22.973206 7.096223 0.000051 -0.000128 -0.000089 df S 6.977814 22.422793 8.683550 -0.000155 -0.000123 -0.000119 df Au 7.702450 23.183160 13.010385 -0.000158 -0.000025 -0.000024 df Au 10.172577 21.137435 19.038854 0.000098 0.000080 0.000049 df S 7.510894 24.267025 17.322387 0.000146 0.000159 0.000134 df Au 18.886668 18.895781 13.228391 0.000011 0.000053 -0.000024 df C 6.930298 15.806519 6.131190 -0.000197 0.000019 -0.000017 df C 13.465890 5.820113 7.821354 0.000116 -0.000249 -0.000226 df C 4.819658 16.039809 18.093495 -0.000198 0.000077 0.000264 df C 13.228335 7.622922 19.867109 0.000017 -0.000255 -0.000040 df C 4.275791 23.434716 18.272919 -0.000283 -0.000020 0.000071 df C 5.122295 25.153479 7.613287 -0.000144 0.000059 -0.000034 df C 15.077793 20.962349 2.697364 0.000093 -0.000316 -0.000343 df C 14.314932 20.004286 23.618138 0.000232 0.000177 0.000346 df C 11.832449 29.223187 20.038146 -0.000253 0.000170 -0.000044 df C 23.381151 32.325466 18.647935 0.000206 0.000126 0.000263 df C 22.384806 31.030021 6.615172 0.000255 0.000238 -0.000017 df C 10.407478 30.321335 8.005876 -0.000220 0.000091 -0.000219 df C 22.833512 21.504764 2.852351 -0.000453 0.000164 -0.000495 df C 31.332517 27.829367 8.247431 0.000241 0.000067 -0.000077 df C 30.014650 29.129142 18.899445 0.000107 0.000153 0.000057 df C 21.894596 21.950827 23.793947 0.000011 -0.000312 0.000364 df C 31.287926 19.657719 20.225045 0.000275 0.000177 -0.000003 df C 28.180344 8.129400 18.482228 0.000042 -0.000143 0.000174 df C 27.805487 10.034743 6.537057 0.000066 -0.000168 -0.000019 df C 33.109738 20.716231 8.309056 0.000200 0.000231 -0.000256 df C 19.366059 14.496499 2.734113 0.000259 0.000253 -0.000393 df C 20.519576 3.789508 7.784189 -0.000098 -0.000253 -0.000099 df C 22.019152 3.998280 18.493888 0.000120 -0.000258 0.000102 df C 19.846791 14.444089 23.685380 -0.000197 0.000081 0.000293 df H 5.982158 14.337310 5.017498 0.000032 0.000167 0.000074 df H 6.475402 17.682392 5.377191 0.000036 -0.000179 0.000097 df H 6.345309 15.699673 8.113805 0.000082 -0.000035 -0.000158 df H 11.840085 5.259904 6.662037 -0.000019 0.000086 0.000126 df H 14.261685 4.148315 8.753813 -0.000076 0.000072 -0.000063 df H 14.901769 6.735528 6.640174 -0.000094 0.000020 0.000003 df H 5.949658 17.241539 19.347690 -0.000002 -0.000147 -0.000017 df H 3.917851 14.522284 19.181472 0.000055 -0.000002 -0.000005 df H 3.365237 17.167955 17.139068 0.000087 -0.000171 0.000075 df H 14.978897 6.771365 20.577029 -0.000238 0.000104 -0.000074 df H 12.993968 7.146859 17.866507 0.000076 0.000100 0.000185 df H 11.605172 6.943289 20.963543 0.000205 0.000007 -0.000182 df H 4.171632 23.559181 20.339917 0.000059 0.000071 -0.000146 df H 3.767768 21.531635 17.650085 -0.000054 0.000106 -0.000048 df H 2.998502 24.828131 17.420622 -0.000025 0.000037 0.000182 df H 3.213012 24.950545 8.395789 0.000045 -0.000059 -0.000145 df H 5.041177 25.088853 5.543050 -0.000045 -0.000114 0.000205 df H 5.959146 26.936184 8.237203 -0.000117 -0.000125 -0.000013 df H 14.409684 19.145677 3.431558 0.000016 0.000120 -0.000117 df H 17.029651 20.789055 2.024945 -0.000086 0.000049 0.000197 df H 13.860217 21.600380 1.146004 0.000248 0.000081 0.000119 df H 15.114459 21.773183 22.897504 -0.000032 -0.000161 0.000080 df H 15.814951 18.802036 24.393071 -0.000140 0.000021 -0.000139 df H 12.911916 20.403141 25.090698 0.000211 -0.000107 -0.000134 df H 12.043246 30.950483 21.164964 -0.000052 -0.000212 -0.000103 df H 10.216958 28.116635 20.716117 0.000185 0.000138 -0.000134 df H 11.553715 29.698805 18.042772 0.000114 -0.000028 0.000169 df H 22.470942 33.797952 19.789442 0.000005 -0.000017 -0.000093 df H 25.097026 33.087919 17.768185 -0.000188 -0.000060 0.000063 df H 23.847116 30.690170 19.832937 -0.000166 0.000094 -0.000015 df H 22.465229 31.549096 8.617254 0.000023 -0.000127 -0.000235 df H 21.659621 32.613646 5.489959 0.000142 -0.000122 0.000118 df H 24.278088 30.497969 5.963519 -0.000267 0.000067 0.000014 df H 8.554182 30.462701 8.925985 0.000157 0.000120 -0.000048 df H 10.470456 28.660953 6.766991 0.000083 0.000101 0.000028 df H 10.773042 32.043915 6.909149 0.000152 0.000007 0.000158 df H 21.797891 19.905464 2.038409 0.000177 0.000137 0.000184 df H 24.032353 22.375325 1.402904 -0.000139 -0.000249 0.000261 df H 21.514899 22.904114 3.617593 0.000181 -0.000229 -0.000119 df H 31.389879 27.996214 6.181590 -0.000097 0.000050 0.000190 df H 32.419195 26.181634 8.856829 -0.000124 0.000062 0.000023 df H 32.105941 29.548118 9.112399 -0.000032 -0.000067 -0.000132 df H 28.653014 30.548715 18.268115 0.000103 -0.000127 0.000007 df H 31.890608 29.545766 18.119926 -0.000073 -0.000065 0.000131 df H 30.104691 29.097613 20.969979 0.000060 -0.000054 -0.000213 df H 20.091991 21.159160 24.439451 0.000085 0.000128 -0.000127 df H 22.829909 22.934520 25.361107 -0.000231 -0.000044 -0.000176 df H 23.116427 20.447255 23.064795 -0.000117 0.000110 0.000119 df H 31.133461 21.601690 20.923146 0.000028 -0.000197 -0.000076 df H 31.863477 19.680701 18.236889 -0.000087 -0.000028 0.000163 df H 32.659927 18.596008 21.361090 -0.000132 0.000142 -0.000077 df H 28.036644 6.294330 17.525782 0.000148 0.000100 0.000021 df H 26.495065 8.475571 19.637510 0.000068 0.000038 -0.000026 df H 29.876571 8.158750 19.675161 -0.000011 0.000114 -0.000044 df H 28.104687 9.610706 8.540905 0.000007 0.000105 -0.000183 df H 29.601726 9.934463 5.506304 -0.000191 -0.000092 0.000050 df H 26.449043 8.686130 5.741135 0.000151 0.000109 0.000125 df H 34.166172 22.219551 9.269912 -0.000055 -0.000079 -0.000045 df H 31.651641 21.535315 7.084711 0.000054 -0.000110 -0.000038 df H 34.416740 19.561543 7.186549 0.000008 0.000006 0.000113 df H 21.256655 14.824411 3.511235 -0.000195 -0.000012 -0.000098 df H 18.550637 16.274597 2.051651 0.000017 -0.000186 0.000107 df H 19.455973 13.126483 1.180764 -0.000088 0.000221 0.000185 df H 18.517038 3.706687 8.283089 0.000101 0.000068 -0.000043 df H 21.542342 2.228548 8.686943 -0.000096 0.000134 -0.000120 df H 20.749304 3.684464 5.726447 0.000062 -0.000023 0.000195 df H 23.959312 4.503361 17.993486 -0.000075 -0.000026 0.000066 df H 21.495561 2.204028 17.595665 -0.000009 0.000039 0.000022 df H 21.832793 3.834377 20.552555 -0.000211 -0.000069 -0.000131 df H 20.107142 16.347219 24.462367 0.000093 -0.000209 -0.000085 df H 20.148568 13.035781 25.176148 -0.000012 0.000212 -0.000184 df H 17.945208 14.242579 22.892930 0.000229 0.000070 0.000111 df binding energy -20.8728386Ha -567.97908eV -13098.166kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6315774Ha Electrostatic = -1.5171587Ha Exchange-correlation = 7.3744319Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044566Ha ===================== Total DFT-D energy = -18979.0552486Ha Total Energy Binding E Time Iter Ef -18979.055249Ha -20.8728386Ha 11.7m 14 Df binding energy extrapolated to T=0K -20.8728386 Ha -567.97908 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 8.348895 9.696898 9.341476 2 S 6.753646 9.619160 11.167322 3 Au 9.027041 11.297659 4.626962 4 S 7.974455 12.390144 2.731175 5 Au 9.532953 12.932853 7.014775 6 Au 11.842680 14.477806 7.673217 7 Au 6.848835 13.677179 6.382012 8 Au 7.694186 8.131022 6.941647 9 Au 5.168902 9.356300 7.485783 10 Au 8.405160 5.427994 6.334242 11 Au 12.293547 11.869071 7.064496 12 Au 13.597696 10.582067 9.123524 13 Au 11.378977 13.458652 5.012127 14 Au 14.774038 10.927538 6.508766 15 Au 7.218334 11.056045 6.962934 16 S 3.594853 7.719348 8.272029 17 S 16.781903 9.892267 5.694706 18 Au 12.774637 8.948641 7.035874 19 Au 10.509121 11.504462 9.397620 20 S 11.190867 12.857774 11.293894 21 Au 11.651465 10.251881 4.657574 22 S 13.175372 10.697417 2.822570 23 Au 12.939082 6.149833 7.615434 24 S 10.742299 14.975598 3.230914 25 S 11.221396 16.638438 8.513480 26 Au 10.464733 7.067135 6.991367 27 S 15.105435 5.584748 8.479614 28 Au 12.338028 7.143943 4.976885 29 S 14.018049 6.994216 3.228534 30 S 14.913071 9.608930 10.912063 31 Au 8.649699 6.529862 8.993265 32 S 7.129075 5.850724 10.754930 33 S 6.527963 4.212140 5.456529 34 S 6.770216 15.934374 5.565430 35 Au 11.002110 8.730420 9.377024 36 S 11.797535 7.406233 11.250397 37 Au 9.438893 8.505801 4.605672 38 S 9.098676 7.014124 2.724118 39 Au 7.627090 12.835162 9.027610 40 Au 6.394662 9.458752 4.876311 41 S 5.480714 8.127376 3.070472 42 S 7.769303 14.440583 10.841213 43 Au 5.375354 6.763184 9.477044 44 Au 5.974222 6.185966 4.300726 45 Au 9.461051 15.545637 9.636516 46 Au 8.775433 15.464978 4.424681 47 Au 15.025726 7.615919 9.667865 48 Au 15.397368 8.414062 4.496918 49 Au 10.327916 5.320198 3.786796 50 S 11.628821 3.572463 4.691060 51 Au 11.001320 3.739918 6.954463 52 Au 11.155363 5.430504 10.156209 53 S 10.454324 3.387755 9.217537 54 Au 13.997725 12.602379 3.924407 55 S 14.819616 14.597074 4.871980 56 Au 14.919934 13.998077 7.146447 57 Au 13.257393 13.304875 10.275310 58 S 15.417541 13.729912 9.434905 59 Au 5.874500 12.156897 3.755160 60 S 3.692500 11.865631 4.595137 61 Au 4.075961 12.268000 6.884799 62 Au 5.383096 11.185449 10.074928 63 S 3.974594 12.841557 9.166612 64 Au 9.994395 9.999216 7.000163 65 C 3.667356 8.364450 3.244486 66 C 7.125842 3.079871 4.138882 67 C 2.550453 8.487901 9.574665 68 C 7.000134 4.033876 10.513222 69 C 2.262651 12.401118 9.669613 70 C 2.710602 13.310648 4.028778 71 C 7.978824 11.092797 1.427384 72 C 7.575136 10.585812 12.498181 73 C 6.261463 15.464244 10.603730 74 C 12.372772 17.105900 9.868062 75 C 11.845529 16.420380 3.500598 76 C 5.507400 16.045360 4.236527 77 C 12.082974 11.379831 1.509399 78 C 16.580454 14.726667 4.364353 79 C 15.883069 15.414478 10.001155 80 C 11.586122 11.615877 12.591215 81 C 16.556857 10.402417 10.702633 82 C 14.912396 4.301893 9.780374 83 C 14.714030 5.310157 3.459262 84 C 17.520919 10.962557 4.396963 85 C 10.248077 7.671217 1.446831 86 C 10.858492 2.005321 4.119215 87 C 11.652033 2.115799 9.786544 88 C 10.502470 7.643483 12.533763 89 H 3.165622 7.586977 2.655146 90 H 3.426635 9.357119 2.845487 91 H 3.357793 8.307909 4.293641 92 H 6.265503 2.783421 3.525398 93 H 7.546959 2.195194 4.632318 94 H 7.885676 3.564288 3.513829 95 H 3.148423 9.123829 10.238357 96 H 2.073238 7.684862 10.150398 97 H 1.780807 9.084890 9.069604 98 H 7.926491 3.583252 10.888895 99 H 6.876112 3.781955 9.454548 100 H 6.141193 3.674230 11.093429 101 H 2.207532 12.466982 10.763420 102 H 1.993817 11.394050 9.340023 103 H 1.586739 13.138481 9.218596 104 H 1.700253 13.203260 4.442860 105 H 2.667676 13.276449 2.933256 106 H 3.153444 14.254015 4.358940 107 H 7.625276 10.131456 1.815902 108 H 9.011703 11.001094 1.071555 109 H 7.334511 11.430429 0.606439 110 H 7.998228 11.521872 12.116838 111 H 8.368912 9.949609 12.908257 112 H 6.832692 10.796877 13.277425 113 H 6.373011 16.378290 11.200017 114 H 5.406582 14.878682 10.962497 115 H 6.113963 15.715931 9.547824 116 H 11.891110 17.885106 10.472122 117 H 13.280774 17.509373 9.402518 118 H 12.619350 16.240539 10.495138 119 H 11.888087 16.695063 4.560054 120 H 11.461778 17.258398 2.905161 121 H 12.847411 16.138830 3.155758 122 H 4.526678 16.120167 4.723428 123 H 5.540727 15.166723 3.580937 124 H 5.700848 16.956909 3.656164 125 H 11.534947 10.533518 1.078679 126 H 12.717373 11.840512 0.742385 127 H 11.385194 12.120335 1.914348 128 H 16.610809 14.814958 3.271157 129 H 17.155499 13.854724 4.686832 130 H 16.989732 15.636191 4.822074 131 H 15.162522 16.165684 9.667070 132 H 16.875783 15.634946 9.588652 133 H 15.930717 15.397794 11.096835 134 H 10.632224 11.196945 12.932801 135 H 12.081068 12.136425 13.420520 136 H 12.232686 10.820221 12.205364 137 H 16.475118 11.431122 11.072052 138 H 16.861426 10.414579 9.650546 139 H 17.282889 9.840584 11.303802 140 H 14.836353 3.330816 9.274244 141 H 14.020585 4.485079 10.391723 142 H 15.810001 4.317424 10.411647 143 H 14.872360 5.085767 4.519652 144 H 15.664559 5.257091 2.913810 145 H 13.996231 4.596502 3.038078 146 H 18.079959 11.758080 4.905426 147 H 16.749327 11.395998 3.749068 148 H 18.212554 10.351523 3.802958 149 H 11.248537 7.844740 1.858066 150 H 9.816575 8.612146 1.085687 151 H 10.295658 6.946236 0.624834 152 H 9.798795 1.961494 4.383222 153 H 11.399717 1.179297 4.596932 154 H 10.980059 1.949734 3.030305 155 H 12.678722 2.383076 9.521743 156 H 11.374961 1.166322 9.311225 157 H 11.553416 2.029065 10.875944 158 H 10.640241 8.650576 12.944927 159 H 10.662163 6.898238 13.322644 160 H 9.496195 7.536848 12.114417 ---------------------------------------------------------------------- Energy is -20.872838558 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0552486 -0.0000217 0.000495 0.003746 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650789Ha -20.4683790Ha 1.54E-02 11.8m 1 Ef -18978.643136Ha -20.4607258Ha 1.20E-02 11.8m 2 Ef -18978.651523Ha -20.4691128Ha 2.43E-03 11.8m 3 Ef -18978.650894Ha -20.4684838Ha 1.17E-03 11.8m 4 Ef -18978.650812Ha -20.4684017Ha 8.37E-04 11.9m 5 Ef -18978.650772Ha -20.4683619Ha 5.60E-04 11.9m 6 Ef -18978.650769Ha -20.4683588Ha 9.02E-05 11.9m 7 Ef -18978.650788Ha -20.4683782Ha 3.88E-05 11.9m 8 Ef -18978.650793Ha -20.4683825Ha 1.73E-05 11.9m 9 Ef -18978.650794Ha -20.4683837Ha 1.06E-05 12.0m 10 Ef -18978.650795Ha -20.4683852Ha 4.52E-06 12.0m 11 Ef -18978.650796Ha -20.4683861Ha 1.91E-06 12.0m 12 Ef -18978.650797Ha -20.4683865Ha 9.08E-07 12.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16163Ha -4.398eV Energy of Lowest Unoccupied Molecular Orbital: -0.11580Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776936 18.320735 17.653292 0.000204 -0.000095 0.000090 df S 12.761456 18.175864 21.103669 -0.000120 -0.000016 0.000146 df Au 17.059481 21.351330 8.743458 0.000115 0.000006 -0.000209 df S 15.069788 23.415480 5.160519 -0.000167 0.000129 0.000111 df Au 18.014677 24.439439 13.255583 -0.000007 0.000116 0.000055 df Au 22.379824 27.358962 14.499947 -0.000638 -0.000798 0.000534 df Au 12.942523 25.846389 12.060496 0.001022 -0.001032 -0.000626 df Au 14.539328 15.365935 13.118358 -0.000032 -0.000000 -0.000004 df Au 9.767558 17.681304 14.145653 0.000898 -0.000045 0.000532 df Au 15.883195 10.257613 11.970434 0.000402 0.001371 -0.000625 df Au 23.229648 22.427719 13.350310 -0.000110 -0.000079 -0.000042 df Au 25.695985 19.997139 17.241385 0.001060 0.000341 0.000450 df Au 21.503834 25.432913 9.471541 0.000669 0.000826 -0.000343 df Au 27.918676 20.650299 12.300566 -0.001335 -0.000479 -0.000685 df Au 13.642484 20.892559 13.158699 0.000077 -0.000078 -0.000035 df S 6.794089 14.587139 15.632103 0.000113 -0.000225 -0.000056 df S 31.711942 18.692701 10.760672 -0.000001 -0.000282 0.000047 df Au 24.140069 16.910483 13.296120 0.000105 -0.000002 0.000012 df Au 19.856453 21.742575 17.759539 -0.000054 -0.000104 0.000178 df S 21.147485 24.299150 21.343155 0.000091 0.000160 -0.000090 df Au 22.018981 19.370526 8.801082 -0.000076 -0.000144 -0.000122 df S 24.899061 20.214481 5.333436 0.000275 0.000092 0.000046 df Au 24.450651 11.621127 14.390854 -0.000316 0.000757 0.000403 df S 20.300046 28.299041 6.105319 -0.000189 -0.000007 -0.000084 df S 21.204805 31.441609 16.088369 -0.000164 0.000118 -0.000099 df Au 19.774464 13.357326 13.212283 0.000051 0.000097 -0.000072 df S 28.544582 10.554012 16.024750 0.000226 0.000038 -0.000028 df Au 23.314733 13.499940 9.404846 0.000334 -0.000789 -0.000225 df S 26.489816 13.217349 6.100939 0.000143 0.000063 -0.000139 df S 28.181838 18.157241 20.621030 -0.000112 -0.000278 0.000045 df Au 16.344814 12.339593 16.995323 -0.000382 -0.001010 0.000365 df S 13.470917 11.056821 20.324965 -0.000117 0.000103 0.000084 df S 12.335361 7.960956 10.310275 -0.000335 0.000092 0.000038 df S 12.794707 30.111478 10.515661 0.000080 0.000159 0.000185 df Au 20.793960 16.499975 17.720281 -0.000030 0.000108 0.000051 df S 22.295642 13.995997 21.260740 0.000089 -0.000049 0.000176 df Au 17.833748 16.073208 8.703318 -0.000110 0.000236 -0.000154 df S 17.193086 13.253124 5.147606 -0.000083 -0.000178 0.000025 df Au 14.413514 24.255608 17.060225 -0.000789 0.000790 0.000348 df Au 12.084058 17.875235 9.214844 -0.000901 0.000001 -0.000294 df S 10.357440 15.358628 5.802190 0.000015 -0.000195 -0.000135 df S 14.682868 27.289446 20.487650 0.000243 0.000013 0.000070 df Au 10.156775 12.780803 17.909772 -0.000128 0.000006 -0.000017 df Au 11.289903 11.689410 8.126401 -0.000023 -0.000177 0.000060 df Au 17.878987 29.377762 18.211280 -0.000030 0.000070 0.000089 df Au 16.582896 29.224460 8.360146 -0.000013 0.000088 0.000008 df Au 28.394634 14.391826 18.270234 0.000072 0.000061 0.000106 df Au 29.096569 15.900824 8.497602 0.000233 0.000083 0.000047 df Au 19.516830 10.053624 7.156213 -0.000051 0.000246 -0.000177 df S 21.976009 6.750728 8.864324 0.000199 -0.000042 0.000007 df Au 20.790879 7.067252 13.141495 -0.000023 -0.000135 -0.000015 df Au 21.081324 10.262970 19.191180 -0.000164 -0.000072 0.000052 df S 19.757514 6.402921 17.418543 -0.000244 0.000047 0.000181 df Au 26.452074 23.813957 7.416212 -0.000192 -0.000111 -0.000139 df S 28.005236 27.583767 9.206350 -0.000131 0.000244 -0.000058 df Au 28.194818 26.453144 13.504463 0.000087 0.000058 -0.000071 df Au 25.051561 25.142863 19.417134 -0.000200 -0.000161 0.000119 df S 29.134315 25.946385 17.829701 0.000256 -0.000058 0.000217 df Au 11.102787 22.974404 7.096322 0.000162 -0.000118 -0.000137 df S 6.978872 22.423593 8.683380 -0.000221 -0.000170 -0.000163 df Au 7.702508 23.183891 13.010658 -0.000184 -0.000004 0.000012 df Au 10.172923 21.136445 19.037972 0.000067 0.000133 0.000015 df S 7.511609 24.266272 17.322939 0.000191 0.000168 0.000166 df Au 18.886291 18.895878 13.228378 0.000016 0.000048 -0.000022 df C 6.930602 15.806501 6.131099 -0.000078 0.000012 -0.000022 df C 13.466094 5.820452 7.821664 0.000062 -0.000145 -0.000107 df C 4.820051 16.040355 18.092605 -0.000099 0.000006 0.000128 df C 13.227709 7.623284 19.867710 0.000020 -0.000106 -0.000024 df C 4.276495 23.433686 18.272502 -0.000127 0.000002 0.000011 df C 5.123613 25.154386 7.613733 -0.000052 -0.000031 0.000023 df C 15.076959 20.962835 2.698092 0.000077 -0.000155 -0.000172 df C 14.313955 20.004078 23.617152 0.000164 0.000083 0.000183 df C 11.832727 29.223125 20.038662 -0.000120 0.000067 -0.000031 df C 23.381308 32.324818 18.647365 0.000096 0.000075 0.000134 df C 22.384219 31.029971 6.615403 0.000142 0.000123 -0.000026 df C 10.407095 30.320341 8.005960 -0.000106 0.000074 -0.000094 df C 22.834314 21.505198 2.853011 -0.000283 0.000073 -0.000289 df C 31.332691 27.828722 8.247659 0.000093 0.000031 -0.000020 df C 30.013701 29.129541 18.899249 0.000042 0.000015 -0.000006 df C 21.895400 21.951338 23.793218 -0.000026 -0.000182 0.000194 df C 31.287947 19.657204 20.225085 0.000126 0.000099 0.000003 df C 28.179435 8.129219 18.481757 0.000042 -0.000060 0.000064 df C 27.805320 10.035150 6.536969 0.000011 -0.000046 -0.000027 df C 33.108892 20.716074 8.309603 0.000120 0.000131 -0.000123 df C 19.366053 14.495370 2.734998 0.000143 0.000172 -0.000214 df C 20.519552 3.789945 7.784437 -0.000040 -0.000065 -0.000028 df C 22.020441 3.999227 18.493458 0.000026 -0.000125 0.000039 df C 19.846969 14.443614 23.684522 -0.000076 0.000069 0.000140 df H 5.981824 14.336762 5.018045 -0.000046 0.000087 0.000051 df H 6.475592 17.682495 5.376452 0.000021 -0.000063 0.000042 df H 6.345186 15.699643 8.113927 0.000026 -0.000073 -0.000066 df H 11.840872 5.259808 6.661271 -0.000065 0.000070 0.000052 df H 14.261998 4.148457 8.754490 -0.000012 -0.000032 -0.000036 df H 14.902485 6.735198 6.640179 -0.000049 0.000027 -0.000058 df H 5.949615 17.242419 19.347327 0.000014 -0.000092 0.000051 df H 3.917878 14.523198 19.181326 0.000030 -0.000060 0.000062 df H 3.365555 17.169126 17.138273 0.000001 -0.000076 0.000060 df H 14.979171 6.771997 20.577163 -0.000085 0.000048 -0.000027 df H 12.992965 7.146781 17.866729 0.000049 0.000032 0.000030 df H 11.604457 6.942555 20.964315 0.000054 -0.000067 -0.000112 df H 4.170986 23.558767 20.339606 0.000034 0.000023 -0.000088 df H 3.766900 21.530148 17.651349 -0.000156 0.000031 -0.000006 df H 2.999626 24.826926 17.418767 -0.000055 0.000076 0.000126 df H 3.214549 24.951139 8.397098 0.000016 -0.000067 -0.000098 df H 5.041887 25.089765 5.543369 -0.000024 -0.000093 0.000162 df H 5.959317 26.938298 8.236461 -0.000150 -0.000014 -0.000044 df H 14.409700 19.145856 3.433468 -0.000019 -0.000012 -0.000083 df H 17.028645 20.788816 2.023923 0.000050 0.000005 0.000135 df H 13.857901 21.599467 1.146740 0.000157 0.000107 0.000003 df H 15.112900 21.773587 22.896140 0.000000 -0.000016 0.000066 df H 15.814623 18.802649 24.393384 -0.000027 -0.000067 -0.000067 df H 12.910653 20.403818 25.089681 0.000133 -0.000064 -0.000069 df H 12.042902 30.951708 21.164591 -0.000049 -0.000045 -0.000042 df H 10.217271 28.116107 20.717477 0.000049 0.000040 -0.000083 df H 11.552945 29.698489 18.042867 0.000070 0.000039 0.000022 df H 22.471253 33.796936 19.789989 -0.000031 0.000036 -0.000026 df H 25.097344 33.087939 17.767619 -0.000069 -0.000022 0.000037 df H 23.848416 30.689572 19.832578 -0.000127 0.000036 0.000068 df H 22.464277 31.549843 8.617864 0.000039 -0.000049 -0.000063 df H 21.659065 32.614036 5.489819 0.000083 0.000033 0.000041 df H 24.278265 30.497922 5.964143 -0.000098 0.000005 -0.000046 df H 8.553706 30.461068 8.926667 0.000051 0.000104 -0.000028 df H 10.469283 28.659951 6.766692 0.000055 0.000068 -0.000028 df H 10.771482 32.042835 6.908197 0.000168 0.000060 0.000091 df H 21.797560 19.906215 2.037847 0.000033 -0.000053 0.000075 df H 24.032904 22.376981 1.403121 -0.000023 -0.000129 0.000101 df H 21.515476 22.905087 3.618851 0.000031 -0.000052 -0.000054 df H 31.390799 27.995970 6.181608 -0.000068 0.000031 0.000111 df H 32.421203 26.181493 8.856180 -0.000011 0.000009 0.000002 df H 32.105476 29.547753 9.113235 -0.000014 -0.000005 -0.000078 df H 28.652930 30.550781 18.269093 0.000097 -0.000015 0.000042 df H 31.889636 29.545708 18.119055 -0.000044 -0.000068 0.000094 df H 30.104423 29.098318 20.969895 0.000045 -0.000036 -0.000176 df H 20.093073 21.158785 24.439999 -0.000037 0.000044 -0.000056 df H 22.831856 22.934419 25.360703 -0.000158 0.000024 -0.000065 df H 23.117134 20.447511 23.063151 -0.000028 -0.000007 0.000085 df H 31.133197 21.601505 20.923616 0.000012 -0.000045 -0.000026 df H 31.864032 19.680767 18.236623 -0.000009 -0.000022 0.000030 df H 32.660938 18.595509 21.360794 -0.000012 0.000066 -0.000017 df H 28.035073 6.294037 17.525162 0.000145 0.000024 0.000003 df H 26.494871 8.475277 19.638291 0.000075 0.000035 0.000037 df H 29.875574 8.157639 19.674973 -0.000025 0.000115 -0.000003 df H 28.104564 9.610153 8.540906 0.000065 0.000063 -0.000108 df H 29.602404 9.934628 5.507158 -0.000102 -0.000124 0.000044 df H 26.449091 8.686416 5.740139 0.000080 0.000054 0.000079 df H 34.166127 22.219337 9.270466 0.000003 0.000037 -0.000029 df H 31.651378 21.536541 7.085058 0.000031 -0.000064 -0.000104 df H 34.415450 19.561500 7.185977 0.000043 -0.000037 0.000053 df H 21.257167 14.823600 3.512267 -0.000002 0.000036 -0.000056 df H 18.551101 16.274104 2.051863 -0.000031 -0.000014 0.000034 df H 19.456608 13.125204 1.181038 -0.000082 0.000096 0.000044 df H 18.516782 3.705349 8.283163 0.000021 -0.000015 -0.000064 df H 21.542545 2.228781 8.687018 -0.000083 0.000095 -0.000082 df H 20.748474 3.684390 5.726424 0.000040 -0.000033 0.000135 df H 23.961427 4.501860 17.992889 0.000018 -0.000079 0.000094 df H 21.495504 2.204942 17.595660 -0.000019 -0.000004 -0.000014 df H 21.835204 3.835377 20.552415 -0.000180 -0.000076 -0.000077 df H 20.105985 16.347132 24.462299 0.000110 -0.000059 -0.000013 df H 20.148419 13.034990 25.175598 -0.000014 0.000116 -0.000103 df H 17.945141 14.240859 22.891804 0.000078 0.000025 0.000091 df binding energy -20.8728564Ha -567.97956eV -13098.177kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6442029Ha Electrostatic = -1.5033160Ha Exchange-correlation = 7.3732101Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044699Ha ===================== Total DFT-D energy = -18979.0552665Ha Total Energy Binding E Time Iter Ef -18979.055266Ha -20.8728564Ha 12.1m 14 Df binding energy extrapolated to T=0K -20.8728564 Ha -567.97956 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 8.348795 9.694915 9.341720 2 S 6.753072 9.618253 11.167581 3 Au 9.027489 11.298637 4.626839 4 S 7.974588 12.390938 2.730829 5 Au 9.532957 12.932794 7.014552 6 Au 11.842893 14.477739 7.673041 7 Au 6.848888 13.677320 6.382140 8 Au 7.693881 8.131303 6.941936 9 Au 5.168769 9.356543 7.485557 10 Au 8.405025 5.428095 6.334481 11 Au 12.292601 11.868238 7.064680 12 Au 13.597729 10.582030 9.123748 13 Au 11.379339 13.458518 5.012124 14 Au 14.773927 10.927667 6.509179 15 Au 7.219292 11.055866 6.963284 16 S 3.595277 7.719182 8.272153 17 S 16.781237 9.891751 5.694302 18 Au 12.774374 8.948642 7.036004 19 Au 10.507582 11.505675 9.397944 20 S 11.190767 12.858557 11.294311 21 Au 11.651943 10.250441 4.657332 22 S 13.176016 10.697043 2.822333 23 Au 12.938727 6.149636 7.615312 24 S 10.742322 14.975208 3.230796 25 S 11.221099 16.638183 8.513598 26 Au 10.464196 7.068393 6.991639 27 S 15.105142 5.584942 8.479933 28 Au 12.337625 7.143861 4.976830 29 S 14.017807 6.994320 3.228478 30 S 14.913186 9.608398 10.912179 31 Au 8.649303 6.529832 8.993538 32 S 7.128502 5.851017 10.755508 33 S 6.527592 4.212756 5.455963 34 S 6.770667 15.934308 5.564648 35 Au 11.003690 8.731411 9.377169 36 S 11.798345 7.406363 11.250699 37 Au 9.437213 8.505576 4.605597 38 S 9.098189 7.013251 2.723996 39 Au 7.627303 12.835515 9.027882 40 Au 6.394608 9.459167 4.876286 41 S 5.480921 8.127436 3.070387 42 S 7.769839 14.440953 10.841597 43 Au 5.374734 6.763310 9.477443 44 Au 5.974359 6.185769 4.300306 45 Au 9.461153 15.546042 9.636994 46 Au 8.775291 15.464918 4.423999 47 Au 15.025793 7.615827 9.668192 48 Au 15.397241 8.414354 4.496737 49 Au 10.327862 5.320149 3.786905 50 S 11.629203 3.572331 4.690798 51 Au 11.002059 3.739828 6.954180 52 Au 11.155756 5.430930 10.155535 53 S 10.455226 3.388280 9.217496 54 Au 13.997835 12.601803 3.924490 55 S 14.819733 14.596701 4.871791 56 Au 14.920055 13.998401 7.146254 57 Au 13.256715 13.305030 10.275105 58 S 15.417215 13.730235 9.435071 59 Au 5.875342 12.157531 3.755212 60 S 3.693060 11.866055 4.595047 61 Au 4.075992 12.268387 6.884944 62 Au 5.383279 11.184925 10.074461 63 S 3.974972 12.841158 9.166905 64 Au 9.994195 9.999268 7.000156 65 C 3.667517 8.364440 3.244438 66 C 7.125950 3.080051 4.139046 67 C 2.550661 8.488190 9.574194 68 C 6.999802 4.034068 10.513539 69 C 2.263024 12.400573 9.669392 70 C 2.711299 13.311128 4.029014 71 C 7.978383 11.093054 1.427769 72 C 7.574619 10.585702 12.497659 73 C 6.261609 15.464212 10.604004 74 C 12.372856 17.105557 9.867761 75 C 11.845219 16.420354 3.500721 76 C 5.507197 16.044833 4.236571 77 C 12.083399 11.380061 1.509749 78 C 16.580546 14.726325 4.364473 79 C 15.882567 15.414689 10.001052 80 C 11.586547 11.616148 12.590829 81 C 16.556869 10.402144 10.702654 82 C 14.911915 4.301797 9.780124 83 C 14.713942 5.310373 3.459215 84 C 17.520471 10.962474 4.397253 85 C 10.248074 7.670619 1.447299 86 C 10.858480 2.005553 4.119347 87 C 11.652716 2.116300 9.786317 88 C 10.502564 7.643232 12.533309 89 H 3.165445 7.586688 2.655435 90 H 3.426736 9.357173 2.845096 91 H 3.357728 8.307894 4.293705 92 H 6.265920 2.783370 3.524993 93 H 7.547124 2.195269 4.632677 94 H 7.886056 3.564113 3.513831 95 H 3.148401 9.124295 10.238165 96 H 2.073252 7.685345 10.150321 97 H 1.780975 9.085510 9.069184 98 H 7.926636 3.583586 10.888966 99 H 6.875581 3.781913 9.454666 100 H 6.140814 3.673842 11.093838 101 H 2.207191 12.466763 10.763256 102 H 1.993358 11.393264 9.340691 103 H 1.587334 13.137844 9.217614 104 H 1.701066 13.203574 4.443553 105 H 2.668052 13.276932 2.933425 106 H 3.153535 14.255134 4.358547 107 H 7.625285 10.131551 1.816913 108 H 9.011171 11.000968 1.071014 109 H 7.333286 11.429946 0.606829 110 H 7.997402 11.522086 12.116115 111 H 8.368738 9.949933 12.908423 112 H 6.832023 10.797235 13.276887 113 H 6.372829 16.378939 11.199819 114 H 5.406747 14.878403 10.963217 115 H 6.113555 15.715763 9.547874 116 H 11.891275 17.884568 10.472411 117 H 13.280943 17.509383 9.402219 118 H 12.620038 16.240222 10.494949 119 H 11.887584 16.695458 4.560377 120 H 11.461483 17.258605 2.905087 121 H 12.847505 16.138805 3.156089 122 H 4.526426 16.119303 4.723789 123 H 5.540106 15.166193 3.580779 124 H 5.700023 16.956338 3.655661 125 H 11.534772 10.533915 1.078382 126 H 12.717665 11.841389 0.742500 127 H 11.385499 12.120850 1.915014 128 H 16.611296 14.814830 3.271166 129 H 17.156562 13.854650 4.686489 130 H 16.989486 15.635998 4.822516 131 H 15.162477 16.166777 9.667588 132 H 16.875269 15.634915 9.588191 133 H 15.930575 15.398167 11.096791 134 H 10.632796 11.196747 12.933091 135 H 12.082098 12.136372 13.420306 136 H 12.233061 10.820357 12.204494 137 H 16.474978 11.431024 11.072301 138 H 16.861719 10.414613 9.650405 139 H 17.283424 9.840319 11.303645 140 H 14.835522 3.330661 9.273916 141 H 14.020482 4.484923 10.392136 142 H 15.809473 4.316837 10.411547 143 H 14.872295 5.085474 4.519653 144 H 15.664918 5.257179 2.914263 145 H 13.996256 4.596653 3.037551 146 H 18.079936 11.757967 4.905719 147 H 16.749188 11.396647 3.749251 148 H 18.211872 10.351500 3.802655 149 H 11.248808 7.844311 1.858612 150 H 9.816820 8.611885 1.085799 151 H 10.295993 6.945559 0.624978 152 H 9.798659 1.960786 4.383261 153 H 11.399824 1.179420 4.596972 154 H 10.979620 1.949695 3.030293 155 H 12.679841 2.382282 9.521427 156 H 11.374931 1.166805 9.311222 157 H 11.554692 2.029594 10.875869 158 H 10.639629 8.650530 12.944891 159 H 10.662084 6.897820 13.322353 160 H 9.496160 7.535938 12.113821 ---------------------------------------------------------------------- Energy is -20.872856413 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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 -18979.0552665 -0.0000179 0.000335 0.001971 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650800Ha -20.4683898Ha 1.54E-02 12.2m 1 Ef -18978.643140Ha -20.4607303Ha 1.20E-02 12.2m 2 Ef -18978.651530Ha -20.4691202Ha 2.43E-03 12.2m 3 Ef -18978.650898Ha -20.4684878Ha 1.17E-03 12.2m 4 Ef -18978.650816Ha -20.4684059Ha 8.35E-04 12.3m 5 Ef -18978.650776Ha -20.4683663Ha 5.59E-04 12.3m 6 Ef -18978.650773Ha -20.4683633Ha 9.01E-05 12.3m 7 Ef -18978.650793Ha -20.4683828Ha 3.87E-05 12.3m 8 Ef -18978.650797Ha -20.4683871Ha 1.73E-05 12.3m 9 Ef -18978.650798Ha -20.4683883Ha 1.06E-05 12.4m 10 Ef -18978.650800Ha -20.4683899Ha 4.20E-06 12.4m 11 Ef -18978.650801Ha -20.4683907Ha 1.85E-06 12.4m 12 Ef -18978.650801Ha -20.4683911Ha 9.07E-07 12.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16162Ha -4.398eV Energy of Lowest Unoccupied Molecular Orbital: -0.11581Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776560 18.318763 17.653418 0.000130 -0.000131 0.000081 df S 12.761045 18.174927 21.103743 -0.000113 -0.000015 0.000170 df Au 17.059876 21.352444 8.743644 0.000088 0.000072 -0.000178 df S 15.070158 23.416134 5.160019 -0.000171 0.000088 0.000046 df Au 18.014724 24.439152 13.255276 -0.000003 0.000087 0.000046 df Au 22.380037 27.358959 14.499772 -0.000635 -0.000758 0.000548 df Au 12.942442 25.846649 12.060726 0.001012 -0.000993 -0.000639 df Au 14.539132 15.366286 13.118623 -0.000015 0.000022 0.000012 df Au 9.767343 17.681546 14.145399 0.000868 -0.000066 0.000543 df Au 15.883036 10.257560 11.970794 0.000377 0.001345 -0.000630 df Au 23.228864 22.427002 13.350561 -0.000147 -0.000115 -0.000041 df Au 25.696069 19.997065 17.241785 0.001072 0.000339 0.000472 df Au 21.504227 25.432793 9.471318 0.000672 0.000846 -0.000375 df Au 27.918657 20.650514 12.301082 -0.001307 -0.000478 -0.000689 df Au 13.643307 20.892496 13.159105 0.000135 -0.000093 -0.000031 df S 6.794344 14.587261 15.632283 0.000119 -0.000211 0.000013 df S 31.711274 18.692568 10.760222 -0.000005 -0.000261 -0.000038 df Au 24.139590 16.910532 13.296197 0.000074 0.000009 0.000021 df Au 19.854862 21.743988 17.759615 -0.000048 -0.000041 0.000160 df S 21.147238 24.299734 21.343697 0.000097 0.000125 -0.000025 df Au 22.019583 19.369134 8.800988 -0.000004 -0.000151 -0.000111 df S 24.899346 20.213954 5.333148 0.000219 0.000090 -0.000025 df Au 24.450366 11.620879 14.390766 -0.000268 0.000727 0.000428 df S 20.300323 28.298652 6.105280 -0.000169 -0.000011 -0.000076 df S 21.204731 31.441210 16.088603 -0.000160 0.000099 -0.000039 df Au 19.773862 13.358406 13.212674 0.000016 0.000156 -0.000067 df S 28.543980 10.554134 16.025081 0.000195 0.000050 0.000020 df Au 23.314310 13.499854 9.404545 0.000354 -0.000799 -0.000280 df S 26.489366 13.217359 6.101027 0.000125 0.000067 -0.000122 df S 28.182101 18.157075 20.621121 -0.000074 -0.000258 0.000034 df Au 16.344367 12.339488 16.995792 -0.000389 -0.001017 0.000385 df S 13.470501 11.056976 20.325479 -0.000111 0.000104 0.000091 df S 12.335437 7.961445 10.309675 -0.000303 0.000099 -0.000035 df S 12.795040 30.111197 10.514654 0.000080 0.000132 0.000100 df Au 20.795698 16.500870 17.720339 0.000033 0.000067 0.000037 df S 22.296373 13.996214 21.260822 0.000099 -0.000046 0.000186 df Au 17.832090 16.072686 8.703445 -0.000148 0.000171 -0.000143 df S 17.192679 13.252480 5.147448 -0.000067 -0.000155 -0.000030 df Au 14.413756 24.256081 17.060730 -0.000792 0.000809 0.000386 df Au 12.083936 17.875701 9.214547 -0.000924 -0.000011 -0.000342 df S 10.357631 15.358970 5.802262 0.000024 -0.000185 -0.000115 df S 14.683085 27.289794 20.487984 0.000230 0.000023 0.000053 df Au 10.156298 12.780882 17.910186 -0.000160 0.000017 -0.000036 df Au 11.290013 11.689421 8.125890 -0.000019 -0.000206 0.000073 df Au 17.879104 29.378127 18.211650 -0.000012 0.000084 0.000078 df Au 16.582768 29.224314 8.359448 -0.000046 0.000105 0.000035 df Au 28.394648 14.391641 18.270432 0.000076 0.000046 0.000090 df Au 29.096173 15.900968 8.497363 0.000251 0.000100 0.000064 df Au 19.516800 10.053237 7.156587 -0.000019 0.000209 -0.000148 df S 21.976156 6.750636 8.864039 0.000175 -0.000059 -0.000011 df Au 20.791650 7.067373 13.141217 -0.000024 -0.000136 -0.000017 df Au 21.082016 10.263475 19.190430 -0.000177 -0.000099 0.000028 df S 19.758751 6.403384 17.418257 -0.000184 0.000025 0.000183 df Au 26.452511 23.813483 7.416491 -0.000175 -0.000060 -0.000112 df S 28.005529 27.583086 9.206246 -0.000108 0.000222 -0.000054 df Au 28.194804 26.453377 13.504363 0.000089 0.000064 -0.000078 df Au 25.051102 25.143309 19.416741 -0.000169 -0.000151 0.000102 df S 29.133667 25.946788 17.829583 0.000243 -0.000059 0.000209 df Au 11.103441 22.975273 7.096609 0.000146 -0.000117 -0.000126 df S 6.979710 22.424241 8.683511 -0.000210 -0.000180 -0.000155 df Au 7.702832 23.184276 13.010796 -0.000186 0.000006 0.000027 df Au 10.172963 21.135657 19.037438 0.000055 0.000143 0.000005 df S 7.511731 24.265661 17.323015 0.000142 0.000151 0.000150 df Au 18.886062 18.895848 13.228404 0.000016 0.000043 -0.000023 df C 6.930860 15.806517 6.131060 0.000045 -0.000009 -0.000021 df C 13.466132 5.820790 7.821986 -0.000014 -0.000016 0.000012 df C 4.820362 16.040655 18.091950 0.000011 -0.000077 0.000003 df C 13.227388 7.623594 19.868080 0.000010 0.000055 -0.000011 df C 4.277007 23.433180 18.272289 0.000022 0.000034 -0.000038 df C 5.124338 25.154892 7.613918 0.000013 -0.000101 0.000061 df C 15.076433 20.963301 2.698681 0.000050 0.000015 0.000013 df C 14.313218 20.003846 23.616418 0.000078 -0.000017 0.000009 df C 11.832995 29.222978 20.039003 0.000043 -0.000033 -0.000016 df C 23.381303 32.324393 18.646873 -0.000041 0.000021 0.000003 df C 22.383767 31.029773 6.615542 -0.000002 -0.000008 -0.000036 df C 10.406987 30.319721 8.006153 0.000034 0.000059 0.000032 df C 22.835091 21.505338 2.853721 -0.000062 -0.000038 -0.000034 df C 31.332668 27.828395 8.247781 -0.000054 0.000003 0.000036 df C 30.013199 29.129728 18.899181 -0.000006 -0.000094 -0.000053 df C 21.895850 21.951842 23.792608 -0.000061 -0.000023 0.000000 df C 31.287798 19.656842 20.225125 -0.000041 -0.000005 0.000009 df C 28.178903 8.129172 18.481405 0.000044 0.000029 -0.000032 df C 27.805190 10.035397 6.536922 -0.000028 0.000072 -0.000028 df C 33.108311 20.715847 8.310071 0.000031 0.000005 0.000007 df C 19.365848 14.494560 2.735717 0.000002 0.000065 -0.000011 df C 20.519641 3.790223 7.784573 0.000012 0.000100 0.000033 df C 22.021067 3.999847 18.493190 -0.000067 -0.000002 -0.000017 df C 19.847173 14.443268 23.683910 0.000046 0.000049 -0.000012 df H 5.981762 14.336359 5.018262 -0.000107 0.000012 0.000011 df H 6.475574 17.682648 5.376014 0.000001 0.000038 -0.000001 df H 6.345133 15.699734 8.114079 -0.000009 -0.000090 0.000014 df H 11.841378 5.259655 6.660796 -0.000097 0.000043 -0.000008 df H 14.262191 4.148531 8.754832 0.000032 -0.000106 -0.000014 df H 14.902917 6.735003 6.640296 -0.000017 0.000033 -0.000090 df H 5.949595 17.242994 19.347033 0.000029 -0.000051 0.000094 df H 3.917837 14.523772 19.181166 0.000003 -0.000101 0.000108 df H 3.365689 17.169870 17.137825 -0.000063 -0.000011 0.000044 df H 14.979421 6.772196 20.577257 0.000044 -0.000007 0.000015 df H 12.992371 7.146756 17.866812 0.000032 -0.000009 -0.000091 df H 11.604005 6.942277 20.964885 -0.000059 -0.000119 -0.000052 df H 4.170549 23.558528 20.339568 0.000009 -0.000006 -0.000014 df H 3.766745 21.529352 17.652007 -0.000197 -0.000010 0.000010 df H 3.000190 24.826167 17.417648 -0.000081 0.000107 0.000084 df H 3.215288 24.951620 8.397897 -0.000043 -0.000071 -0.000054 df H 5.042249 25.090411 5.543315 -0.000018 -0.000075 0.000078 df H 5.959656 26.939363 8.236156 -0.000147 0.000055 -0.000045 df H 14.409734 19.145992 3.434605 -0.000044 -0.000105 -0.000059 df H 17.028019 20.788655 2.023160 0.000164 -0.000026 0.000081 df H 13.856468 21.598818 1.147105 0.000089 0.000118 -0.000096 df H 15.112065 21.773793 22.895317 0.000042 0.000096 0.000046 df H 15.814507 18.803107 24.393690 0.000080 -0.000133 -0.000000 df H 12.909829 20.404258 25.089251 0.000055 -0.000021 0.000027 df H 12.042804 30.952405 21.164462 -0.000044 0.000078 0.000013 df H 10.217317 28.115816 20.718309 -0.000061 -0.000037 -0.000041 df H 11.552493 29.698219 18.042903 0.000042 0.000078 -0.000088 df H 22.471468 33.796347 19.790317 -0.000054 0.000085 0.000029 df H 25.097645 33.088001 17.767336 0.000034 0.000014 0.000015 df H 23.849258 30.689198 19.832258 -0.000098 -0.000011 0.000120 df H 22.463695 31.550266 8.618267 0.000051 0.000001 0.000062 df H 21.658644 32.614185 5.489686 0.000040 0.000146 -0.000021 df H 24.278527 30.497959 5.964552 0.000052 -0.000040 -0.000096 df H 8.553332 30.460070 8.927006 -0.000040 0.000097 -0.000013 df H 10.468605 28.659330 6.766611 0.000039 0.000043 -0.000060 df H 10.770411 32.042182 6.907586 0.000170 0.000107 0.000036 df H 21.797314 19.906729 2.037411 -0.000085 -0.000202 -0.000017 df H 24.033210 22.378028 1.403100 0.000065 -0.000027 -0.000057 df H 21.515752 22.905659 3.619586 -0.000100 0.000087 -0.000002 df H 31.391417 27.995819 6.181466 -0.000042 0.000021 0.000016 df H 32.422194 26.181416 8.855857 0.000048 -0.000030 -0.000002 df H 32.105338 29.547587 9.113753 0.000018 0.000057 -0.000031 df H 28.652745 30.551813 18.269534 0.000068 0.000059 0.000044 df H 31.889213 29.545853 18.118505 0.000022 -0.000050 0.000051 df H 30.104250 29.098779 20.970094 0.000039 -0.000017 -0.000085 df H 20.093728 21.158501 24.440404 -0.000145 -0.000026 0.000003 df H 22.833107 22.934300 25.360598 -0.000091 0.000076 0.000046 df H 23.117538 20.447675 23.062152 0.000039 -0.000096 0.000058 df H 31.133118 21.601491 20.923893 -0.000003 0.000078 0.000015 df H 31.864292 19.680813 18.236449 0.000037 -0.000017 -0.000065 df H 32.661477 18.595144 21.360663 0.000077 0.000008 0.000035 df H 28.034029 6.293786 17.524887 0.000137 -0.000036 -0.000007 df H 26.494665 8.475081 19.638620 0.000065 0.000032 0.000069 df H 29.875077 8.156898 19.674837 -0.000005 0.000107 0.000039 df H 28.104372 9.609834 8.541038 0.000095 0.000036 -0.000024 df H 29.602882 9.934915 5.507541 -0.000007 -0.000140 0.000010 df H 26.449045 8.686414 5.739509 0.000002 -0.000013 0.000034 df H 34.166135 22.219205 9.270738 0.000045 0.000116 -0.000014 df H 31.651187 21.537262 7.085416 0.000014 -0.000035 -0.000139 df H 34.414713 19.561539 7.185601 0.000080 -0.000061 0.000004 df H 21.257408 14.823103 3.512907 0.000135 0.000070 -0.000023 df H 18.551426 16.273863 2.051896 -0.000072 0.000131 -0.000029 df H 19.457069 13.124418 1.181097 -0.000066 -0.000000 -0.000085 df H 18.516671 3.704739 8.283311 -0.000052 -0.000051 -0.000063 df H 21.542739 2.228709 8.687126 -0.000049 0.000021 -0.000032 df H 20.747964 3.684337 5.726210 0.000031 -0.000042 0.000039 df H 23.962468 4.501210 17.992415 0.000065 -0.000097 0.000105 df H 21.495552 2.205359 17.595715 -0.000028 -0.000050 -0.000045 df H 21.836761 3.835963 20.552447 -0.000154 -0.000089 -0.000009 df H 20.105175 16.347158 24.462322 0.000114 0.000079 0.000056 df H 20.148357 13.034427 25.175452 -0.000010 0.000016 0.000004 df H 17.945034 14.239909 22.891061 -0.000050 0.000004 0.000059 df binding energy -20.8728675Ha -567.97986eV -13098.184kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6518561Ha Electrostatic = -1.4949805Ha Exchange-correlation = 7.3725233Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044764Ha ===================== Total DFT-D energy = -18979.0552775Ha Total Energy Binding E Time Iter Ef -18979.055278Ha -20.8728675Ha 12.5m 14 Df binding energy extrapolated to T=0K -20.8728675 Ha -567.97986 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 26 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.348596 9.693872 9.341787 2 S 6.752854 9.617757 11.167620 3 Au 9.027697 11.299227 4.626937 4 S 7.974784 12.391285 2.730565 5 Au 9.532982 12.932642 7.014390 6 Au 11.843005 14.477738 7.672949 7 Au 6.848845 13.677457 6.382261 8 Au 7.693777 8.131488 6.942077 9 Au 5.168655 9.356671 7.485423 10 Au 8.404941 5.428067 6.334671 11 Au 12.292185 11.867858 7.064813 12 Au 13.597774 10.581991 9.123960 13 Au 11.379547 13.458454 5.012006 14 Au 14.773917 10.927781 6.509452 15 Au 7.219727 11.055833 6.963498 16 S 3.595412 7.719246 8.272248 17 S 16.780883 9.891681 5.694064 18 Au 12.774121 8.948668 7.036044 19 Au 10.506741 11.506423 9.397984 20 S 11.190637 12.858865 11.294598 21 Au 11.652262 10.249704 4.657282 22 S 13.176167 10.696764 2.822181 23 Au 12.938576 6.149505 7.615265 24 S 10.742468 14.975002 3.230775 25 S 11.221061 16.637972 8.513722 26 Au 10.463877 7.068964 6.991846 27 S 15.104824 5.585007 8.480108 28 Au 12.337402 7.143815 4.976671 29 S 14.017569 6.994325 3.228524 30 S 14.913325 9.608310 10.912227 31 Au 8.649066 6.529776 8.993786 32 S 7.128282 5.851100 10.755780 33 S 6.527632 4.213015 5.455645 34 S 6.770844 15.934159 5.564115 35 Au 11.004609 8.731884 9.377200 36 S 11.798732 7.406478 11.250742 37 Au 9.436336 8.505299 4.605665 38 S 9.097974 7.012910 2.723912 39 Au 7.627431 12.835766 9.028149 40 Au 6.394544 9.459414 4.876128 41 S 5.481022 8.127617 3.070425 42 S 7.769954 14.441137 10.841774 43 Au 5.374482 6.763352 9.477662 44 Au 5.974417 6.185775 4.300036 45 Au 9.461215 15.546235 9.637190 46 Au 8.775223 15.464841 4.423630 47 Au 15.025800 7.615729 9.668296 48 Au 15.397032 8.414430 4.496611 49 Au 10.327846 5.319944 3.787103 50 S 11.629281 3.572283 4.690647 51 Au 11.002467 3.739893 6.954032 52 Au 11.156122 5.431197 10.155138 53 S 10.455881 3.388525 9.217345 54 Au 13.998066 12.601552 3.924638 55 S 14.819888 14.596341 4.871735 56 Au 14.920048 13.998524 7.146201 57 Au 13.256472 13.305266 10.274897 58 S 15.416873 13.730449 9.435009 59 Au 5.875688 12.157991 3.755364 60 S 3.693503 11.866397 4.595116 61 Au 4.076163 12.268590 6.885017 62 Au 5.383300 11.184508 10.074178 63 S 3.975037 12.840835 9.166945 64 Au 9.994074 9.999252 7.000170 65 C 3.667653 8.364448 3.244417 66 C 7.125970 3.080229 4.139216 67 C 2.550825 8.488349 9.573847 68 C 6.999632 4.034232 10.513735 69 C 2.263294 12.400305 9.669279 70 C 2.711683 13.311395 4.029112 71 C 7.978105 11.093301 1.428081 72 C 7.574229 10.585579 12.497270 73 C 6.261751 15.464134 10.604184 74 C 12.372853 17.105332 9.867500 75 C 11.844979 16.420249 3.500794 76 C 5.507140 16.044506 4.236674 77 C 12.083810 11.380135 1.510124 78 C 16.580534 14.726153 4.364538 79 C 15.882301 15.414788 10.001016 80 C 11.586785 11.616415 12.590506 81 C 16.556789 10.401953 10.702675 82 C 14.911634 4.301773 9.779938 83 C 14.713873 5.310503 3.459190 84 C 17.520163 10.962354 4.397500 85 C 10.247966 7.670191 1.447679 86 C 10.858526 2.005700 4.119418 87 C 11.653047 2.116628 9.786175 88 C 10.502672 7.643048 12.532986 89 H 3.165412 7.586474 2.655550 90 H 3.426726 9.357254 2.844864 91 H 3.357700 8.307942 4.293786 92 H 6.266187 2.783289 3.524742 93 H 7.547227 2.195308 4.632857 94 H 7.886284 3.564010 3.513893 95 H 3.148390 9.124600 10.238009 96 H 2.073230 7.685649 10.150236 97 H 1.781046 9.085904 9.068946 98 H 7.926768 3.583692 10.889015 99 H 6.875267 3.781900 9.454710 100 H 6.140575 3.673695 11.094140 101 H 2.206960 12.466636 10.763236 102 H 1.993276 11.392842 9.341040 103 H 1.587632 13.137442 9.217022 104 H 1.701457 13.203829 4.443976 105 H 2.668243 13.277274 2.933396 106 H 3.153714 14.255697 4.358386 107 H 7.625303 10.131623 1.817514 108 H 9.010840 11.000882 1.070610 109 H 7.332527 11.429602 0.607022 110 H 7.996960 11.522195 12.115680 111 H 8.368676 9.950176 12.908585 112 H 6.831588 10.797468 13.276660 113 H 6.372777 16.379307 11.199751 114 H 5.406771 14.878249 10.963657 115 H 6.113316 15.715621 9.547893 116 H 11.891389 17.884256 10.472585 117 H 13.281102 17.509416 9.402069 118 H 12.620484 16.240024 10.494779 119 H 11.887275 16.695682 4.560590 120 H 11.461261 17.258683 2.905016 121 H 12.847643 16.138825 3.156305 122 H 4.526228 16.118775 4.723968 123 H 5.539747 15.165864 3.580736 124 H 5.699456 16.955992 3.655337 125 H 11.534642 10.534187 1.078152 126 H 12.717827 11.841942 0.742489 127 H 11.385645 12.121153 1.915402 128 H 16.611622 14.814749 3.271091 129 H 17.157086 13.854609 4.686318 130 H 16.989413 15.635909 4.822790 131 H 15.162380 16.167323 9.667821 132 H 16.875045 15.634992 9.587900 133 H 15.930483 15.398411 11.096896 134 H 10.633143 11.196597 12.933305 135 H 12.082760 12.136309 13.420251 136 H 12.233274 10.820444 12.203965 137 H 16.474937 11.431017 11.072447 138 H 16.861857 10.414638 9.650313 139 H 17.283709 9.840126 11.303576 140 H 14.834969 3.330528 9.273771 141 H 14.020373 4.484820 10.392310 142 H 15.809210 4.316444 10.411475 143 H 14.872193 5.085305 4.519723 144 H 15.665170 5.257331 2.914465 145 H 13.996232 4.596652 3.037217 146 H 18.079940 11.757897 4.905864 147 H 16.749087 11.397028 3.749441 148 H 18.211482 10.351520 3.802456 149 H 11.248936 7.844048 1.858950 150 H 9.816992 8.611758 1.085816 151 H 10.296238 6.945143 0.625010 152 H 9.798600 1.960463 4.383340 153 H 11.399927 1.179382 4.597029 154 H 10.979350 1.949667 3.030180 155 H 12.680392 2.381938 9.521176 156 H 11.374957 1.167025 9.311251 157 H 11.555516 2.029904 10.875887 158 H 10.639201 8.650543 12.944904 159 H 10.662052 6.897522 13.322275 160 H 9.496103 7.535435 12.113428 ---------------------------------------------------------------------- Energy is -20.872867468 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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== 26 -18979.0552775 -0.0000111 0.000303 0.001495 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.650801Ha -20.4683907Ha 1.54E-02 12.6m 1 Ef -18978.643144Ha -20.4607337Ha 1.20E-02 12.6m 2 Ef -18978.651533Ha -20.4691232Ha 2.43E-03 12.6m 3 Ef -18978.650899Ha -20.4684888Ha 1.17E-03 12.7m 4 Ef -18978.650817Ha -20.4684069Ha 8.32E-04 12.7m 5 Ef -18978.650778Ha -20.4683677Ha 5.57E-04 12.7m 6 Ef -18978.650775Ha -20.4683652Ha 9.00E-05 12.7m 7 Ef -18978.650795Ha -20.4683846Ha 3.87E-05 12.7m 8 Ef -18978.650799Ha -20.4683889Ha 1.73E-05 12.8m 9 Ef -18978.650800Ha -20.4683901Ha 1.06E-05 12.8m 10 Ef -18978.650802Ha -20.4683917Ha 4.24E-06 12.8m 11 Ef -18978.650803Ha -20.4683925Ha 1.86E-06 12.8m 12 Ef -18978.650803Ha -20.4683929Ha 9.08E-07 12.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16161Ha -4.398eV Energy of Lowest Unoccupied Molecular Orbital: -0.11582Ha -3.152eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.776038 18.317406 17.653373 0.000043 -0.000158 0.000086 df S 12.760899 18.174202 21.103540 -0.000088 -0.000000 0.000159 df Au 17.060032 21.353230 8.744090 0.000068 0.000131 -0.000138 df S 15.070704 23.416509 5.159558 -0.000135 0.000033 -0.000046 df Au 18.014767 24.438774 13.254958 0.000003 0.000054 0.000036 df Au 22.380235 27.358985 14.499633 -0.000632 -0.000717 0.000564 df Au 12.942200 25.846942 12.061025 0.000998 -0.000953 -0.000650 df Au 14.539005 15.366539 13.118816 0.000004 0.000038 0.000027 df Au 9.767129 17.681770 14.145186 0.000839 -0.000084 0.000555 df Au 15.882960 10.257320 11.971213 0.000345 0.001314 -0.000635 df Au 23.228468 22.426609 13.350827 -0.000163 -0.000134 -0.000038 df Au 25.696240 19.997026 17.242198 0.001088 0.000334 0.000507 df Au 21.504585 25.432724 9.471015 0.000669 0.000872 -0.000420 df Au 27.918730 20.650791 12.301599 -0.001278 -0.000476 -0.000691 df Au 13.643756 20.892592 13.159480 0.000175 -0.000095 -0.000026 df S 6.794384 14.587684 15.632427 0.000074 -0.000154 0.000072 df S 31.710726 18.692856 10.759894 0.000027 -0.000168 -0.000102 df Au 24.139081 16.910562 13.296224 0.000041 0.000014 0.000027 df Au 19.853686 21.745189 17.759409 -0.000043 0.000018 0.000136 df S 21.146910 24.299998 21.344165 0.000067 0.000059 0.000061 df Au 22.020084 19.368279 8.801102 0.000067 -0.000153 -0.000104 df S 24.899228 20.213403 5.332965 0.000114 0.000066 -0.000113 df Au 24.450144 11.620653 14.390728 -0.000209 0.000698 0.000458 df S 20.300803 28.298352 6.105375 -0.000122 0.000006 -0.000053 df S 21.204917 31.440724 16.088868 -0.000124 0.000074 0.000028 df Au 19.773351 13.359025 13.213092 -0.000018 0.000193 -0.000060 df S 28.543186 10.554155 16.025323 0.000138 0.000058 0.000057 df Au 23.313903 13.499758 9.404137 0.000386 -0.000807 -0.000355 df S 26.488801 13.217258 6.101287 0.000105 0.000078 -0.000078 df S 28.182427 18.157333 20.621126 -0.000013 -0.000177 0.000027 df Au 16.344024 12.339265 16.996304 -0.000404 -0.001029 0.000420 df S 13.470353 11.056938 20.325746 -0.000098 0.000083 0.000074 df S 12.335976 7.961709 10.309225 -0.000216 0.000051 -0.000086 df S 12.795194 30.110756 10.513676 0.000051 0.000090 0.000017 df Au 20.797034 16.501461 17.720311 0.000098 0.000016 0.000036 df S 22.296801 13.996463 21.260598 0.000091 -0.000054 0.000152 df Au 17.831009 16.071977 8.703785 -0.000179 0.000101 -0.000134 df S 17.192466 13.252205 5.147375 -0.000042 -0.000085 -0.000103 df Au 14.413932 24.256547 17.061307 -0.000792 0.000835 0.000439 df Au 12.083754 17.876168 9.214124 -0.000956 -0.000034 -0.000416 df S 10.357746 15.359541 5.802503 0.000030 -0.000161 -0.000071 df S 14.682911 27.290032 20.488162 0.000163 0.000034 0.000027 df Au 10.156156 12.780930 17.910552 -0.000149 0.000008 -0.000028 df Au 11.290142 11.689737 8.125387 -0.000034 -0.000182 0.000053 df Au 17.879219 29.378276 18.211820 0.000012 0.000099 0.000058 df Au 16.582729 29.224033 8.358853 -0.000068 0.000117 0.000057 df Au 28.394535 14.391431 18.270442 0.000079 0.000001 0.000056 df Au 29.095475 15.900951 8.497094 0.000222 0.000067 0.000038 df Au 19.516791 10.052610 7.157112 0.000050 0.000119 -0.000084 df S 21.975990 6.750640 8.863827 0.000116 -0.000036 -0.000028 df Au 20.792303 7.067690 13.141008 -0.000032 -0.000127 -0.000001 df Au 21.082843 10.264005 19.189768 -0.000170 -0.000086 0.000027 df S 19.760042 6.403722 17.417743 -0.000108 -0.000020 0.000139 df Au 26.453135 23.813192 7.416888 -0.000131 0.000044 -0.000058 df S 28.005941 27.582192 9.206260 -0.000079 0.000163 -0.000046 df Au 28.194645 26.453463 13.504393 0.000089 0.000058 -0.000049 df Au 25.050984 25.143902 19.416276 -0.000063 -0.000124 0.000055 df S 29.132780 25.947215 17.829165 0.000168 -0.000078 0.000151 df Au 11.103753 22.976163 7.097031 0.000056 -0.000125 -0.000082 df S 6.980695 22.425046 8.683863 -0.000145 -0.000175 -0.000111 df Au 7.703390 23.184576 13.010874 -0.000175 0.000010 0.000030 df Au 10.172893 21.134810 19.036998 0.000053 0.000133 0.000008 df S 7.511608 24.264924 17.322842 0.000051 0.000119 0.000098 df Au 18.885856 18.895752 13.228464 0.000015 0.000038 -0.000026 df C 6.931030 15.806550 6.131059 0.000132 -0.000033 -0.000017 df C 13.466172 5.821113 7.822258 -0.000089 0.000099 0.000108 df C 4.820617 16.040999 18.091380 0.000103 -0.000148 -0.000091 df C 13.227132 7.623798 19.868394 -0.000006 0.000174 -0.000002 df C 4.277425 23.432733 18.272175 0.000137 0.000064 -0.000067 df C 5.124915 25.155423 7.613982 0.000047 -0.000140 0.000077 df C 15.075937 20.963703 2.699182 0.000023 0.000154 0.000160 df C 14.312481 20.003655 23.615776 0.000004 -0.000098 -0.000129 df C 11.833174 29.222871 20.039310 0.000180 -0.000103 -0.000003 df C 23.381341 32.324006 18.646437 -0.000162 -0.000021 -0.000101 df C 22.383384 31.029586 6.615709 -0.000123 -0.000110 -0.000043 df C 10.406872 30.319130 8.006305 0.000159 0.000052 0.000133 df C 22.835857 21.505488 2.854403 0.000135 -0.000133 0.000183 df C 31.332688 27.828129 8.247831 -0.000169 -0.000015 0.000075 df C 30.012800 29.129977 18.899202 -0.000036 -0.000158 -0.000077 df C 21.896290 21.952316 23.792075 -0.000086 0.000114 -0.000159 df C 31.287696 19.656546 20.225145 -0.000173 -0.000099 0.000014 df C 28.178417 8.129110 18.481140 0.000049 0.000103 -0.000103 df C 27.805109 10.035512 6.536917 -0.000045 0.000153 -0.000024 df C 33.107777 20.715638 8.310474 -0.000044 -0.000110 0.000111 df C 19.365636 14.493796 2.736358 -0.000116 -0.000030 0.000153 df C 20.519718 3.790336 7.784637 0.000048 0.000213 0.000074 df C 22.021637 4.000375 18.492982 -0.000142 0.000092 -0.000056 df C 19.847306 14.442898 23.683398 0.000136 0.000033 -0.000121 df H 5.981868 14.335998 5.018406 -0.000150 -0.000045 -0.000024 df H 6.475545 17.682744 5.375657 -0.000006 0.000108 -0.000029 df H 6.345090 15.699948 8.114209 -0.000028 -0.000098 0.000069 df H 11.841916 5.259458 6.660406 -0.000103 0.000016 -0.000050 df H 14.262309 4.148733 8.755125 0.000053 -0.000136 -0.000005 df H 14.903302 6.734805 6.640514 -0.000010 0.000027 -0.000093 df H 5.949543 17.243551 19.346671 0.000031 -0.000033 0.000107 df H 3.917788 14.524368 19.180885 -0.000010 -0.000118 0.000129 df H 3.365871 17.170502 17.137398 -0.000093 0.000024 0.000037 df H 14.979589 6.772340 20.577316 0.000134 -0.000039 0.000043 df H 12.991840 7.146731 17.866972 0.000023 -0.000030 -0.000164 df H 11.603697 6.942229 20.965445 -0.000132 -0.000147 -0.000014 df H 4.170182 23.558335 20.339585 -0.000013 -0.000031 0.000047 df H 3.766925 21.528715 17.652523 -0.000205 -0.000017 0.000020 df H 3.000749 24.825404 17.416617 -0.000081 0.000120 0.000049 df H 3.215928 24.952121 8.398634 -0.000098 -0.000073 -0.000011 df H 5.042567 25.091056 5.543135 -0.000015 -0.000057 -0.000011 df H 5.960163 26.940145 8.235991 -0.000134 0.000094 -0.000037 df H 14.409818 19.146231 3.435614 -0.000054 -0.000145 -0.000051 df H 17.027294 20.788561 2.022402 0.000227 -0.000045 0.000048 df H 13.855154 21.598124 1.147515 0.000052 0.000111 -0.000161 df H 15.111351 21.773837 22.894587 0.000075 0.000164 0.000033 df H 15.814321 18.803659 24.393956 0.000158 -0.000168 0.000050 df H 12.909069 20.404648 25.088890 -0.000002 0.000015 0.000112 df H 12.042805 30.952877 21.164369 -0.000041 0.000152 0.000046 df H 10.217411 28.115620 20.719055 -0.000123 -0.000091 -0.000016 df H 11.552056 29.697894 18.043035 0.000028 0.000095 -0.000150 df H 22.471715 33.795759 19.790558 -0.000062 0.000113 0.000063 df H 25.097864 33.088038 17.767087 0.000103 0.000034 0.000005 df H 23.850100 30.688895 19.831837 -0.000081 -0.000029 0.000141 df H 22.463154 31.550622 8.618543 0.000058 0.000031 0.000133 df H 21.658223 32.614114 5.489592 0.000011 0.000212 -0.000057 df H 24.278699 30.498045 5.965020 0.000150 -0.000074 -0.000128 df H 8.553070 30.459121 8.927305 -0.000097 0.000092 -0.000008 df H 10.468000 28.658757 6.766633 0.000027 0.000040 -0.000066 df H 10.769288 32.041513 6.907030 0.000160 0.000130 -0.000003 df H 21.797211 19.907414 2.037058 -0.000159 -0.000286 -0.000076 df H 24.033378 22.378939 1.403128 0.000108 0.000045 -0.000178 df H 21.516086 22.906024 3.620192 -0.000184 0.000169 0.000025 df H 31.391981 27.995664 6.181305 -0.000018 0.000010 -0.000061 df H 32.422926 26.181386 8.855606 0.000074 -0.000046 -0.000007 df H 32.105212 29.547385 9.114230 0.000042 0.000096 0.000007 df H 28.652482 30.552558 18.269817 0.000038 0.000107 0.000034 df H 31.888855 29.546052 18.117980 0.000086 -0.000031 0.000006 df H 30.104048 29.099175 20.970401 0.000033 0.000001 0.000018 df H 20.094452 21.158288 24.440744 -0.000211 -0.000073 0.000040 df H 22.834272 22.934097 25.360476 -0.000043 0.000102 0.000128 df H 23.117826 20.447922 23.061254 0.000073 -0.000146 0.000045 df H 31.133064 21.601394 20.924101 -0.000023 0.000150 0.000039 df H 31.864458 19.680875 18.236372 0.000061 -0.000014 -0.000114 df H 32.661815 18.594813 21.360522 0.000132 -0.000027 0.000064 df H 28.032976 6.293620 17.524672 0.000128 -0.000072 -0.000007 df H 26.494392 8.474871 19.638779 0.000060 0.000025 0.000077 df H 29.874692 8.156133 19.674667 0.000019 0.000094 0.000075 df H 28.104077 9.609514 8.541202 0.000110 0.000019 0.000047 df H 29.603293 9.935369 5.507817 0.000077 -0.000145 -0.000028 df H 26.448986 8.686416 5.738938 -0.000069 -0.000064 -0.000004 df H 34.166086 22.218945 9.270978 0.000060 0.000152 -0.000009 df H 31.650998 21.537907 7.085906 0.000019 -0.000024 -0.000143 df H 34.414014 19.561655 7.185272 0.000101 -0.000062 -0.000025 df H 21.257437 14.822613 3.513465 0.000205 0.000090 -0.000009 df H 18.551785 16.273514 2.051944 -0.000092 0.000223 -0.000069 df H 19.457544 13.123762 1.181234 -0.000047 -0.000056 -0.000173 df H 18.516641 3.704325 8.283525 -0.000101 -0.000066 -0.000059 df H 21.542976 2.228603 8.687264 -0.000016 -0.000047 0.000019 df H 20.747503 3.684361 5.725950 0.000023 -0.000041 -0.000050 df H 23.963211 4.500845 17.991863 0.000074 -0.000105 0.000114 df H 21.495638 2.205749 17.595816 -0.000036 -0.000074 -0.000068 df H 21.838256 3.836566 20.552499 -0.000126 -0.000103 0.000046 df H 20.104353 16.347091 24.462272 0.000109 0.000179 0.000107 df H 20.148327 13.033924 25.175353 -0.000008 -0.000063 0.000098 df H 17.944985 14.239137 22.890365 -0.000137 -0.000004 0.000033 df binding energy -20.8728762Ha -567.98010eV -13098.189kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6562997Ha Electrostatic = -1.4904334Ha Exchange-correlation = 7.3724179Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4044833Ha ===================== Total DFT-D energy = -18979.0552862Ha Total Energy Binding E Time Iter Ef -18979.055286Ha -20.8728762Ha 12.9m 14 Df binding energy extrapolated to T=0K -20.8728762 Ha -567.98010 eV Cartesian Hessian Update Hessian Updated using BFGS Update ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 27 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.348320 9.693154 9.341763 2 S 6.752777 9.617373 11.167512 3 Au 9.027780 11.299643 4.627173 4 S 7.975073 12.391483 2.730320 5 Au 9.533004 12.932442 7.014221 6 Au 11.843110 14.477751 7.672875 7 Au 6.848717 13.677613 6.382420 8 Au 7.693710 8.131622 6.942178 9 Au 5.168542 9.356790 7.485310 10 Au 8.404900 5.427940 6.334893 11 Au 12.291976 11.867650 7.064954 12 Au 13.597865 10.581971 9.124178 13 Au 11.379736 13.458418 5.011845 14 Au 14.773956 10.927928 6.509726 15 Au 7.219965 11.055883 6.963697 16 S 3.595433 7.719470 8.272324 17 S 16.780593 9.891833 5.693890 18 Au 12.773851 8.948684 7.036059 19 Au 10.506118 11.507058 9.397874 20 S 11.190463 12.859005 11.294846 21 Au 11.652526 10.249252 4.657343 22 S 13.176104 10.696472 2.822084 23 Au 12.938459 6.149385 7.615245 24 S 10.742722 14.974843 3.230825 25 S 11.221159 16.637715 8.513862 26 Au 10.463607 7.069292 6.992067 27 S 15.104404 5.585018 8.480236 28 Au 12.337186 7.143764 4.976455 29 S 14.017270 6.994272 3.228662 30 S 14.913498 9.608447 10.912230 31 Au 8.648885 6.529658 8.994057 32 S 7.128204 5.851080 10.755922 33 S 6.527917 4.213155 5.455407 34 S 6.770925 15.933926 5.563598 35 Au 11.005316 8.732197 9.377185 36 S 11.798959 7.406609 11.250624 37 Au 9.435763 8.504924 4.605844 38 S 9.097861 7.012765 2.723874 39 Au 7.627524 12.836012 9.028455 40 Au 6.394447 9.459661 4.875905 41 S 5.481083 8.127919 3.070553 42 S 7.769862 14.441263 10.841868 43 Au 5.374406 6.763377 9.477856 44 Au 5.974486 6.185942 4.299770 45 Au 9.461275 15.546314 9.637280 46 Au 8.775202 15.464692 4.423315 47 Au 15.025741 7.615617 9.668302 48 Au 15.396662 8.414421 4.496469 49 Au 10.327841 5.319612 3.787381 50 S 11.629193 3.572285 4.690535 51 Au 11.002813 3.740060 6.953922 52 Au 11.156560 5.431478 10.154788 53 S 10.456564 3.388704 9.217073 54 Au 13.998396 12.601398 3.924848 55 S 14.820106 14.595868 4.871743 56 Au 14.919964 13.998570 7.146217 57 Au 13.256410 13.305580 10.274651 58 S 15.416403 13.730675 9.434788 59 Au 5.875853 12.158462 3.755587 60 S 3.694025 11.866823 4.595303 61 Au 4.076459 12.268749 6.885058 62 Au 5.383263 11.184060 10.073946 63 S 3.974972 12.840445 9.166853 64 Au 9.993965 9.999201 7.000202 65 C 3.667743 8.364466 3.244417 66 C 7.125992 3.080400 4.139361 67 C 2.550961 8.488531 9.573546 68 C 6.999497 4.034340 10.513902 69 C 2.263516 12.400068 9.669218 70 C 2.711988 13.311677 4.029146 71 C 7.977842 11.093514 1.428346 72 C 7.573839 10.585479 12.496931 73 C 6.261846 15.464077 10.604346 74 C 12.372873 17.105127 9.867270 75 C 11.844776 16.420150 3.500883 76 C 5.507080 16.044192 4.236754 77 C 12.084215 11.380214 1.510485 78 C 16.580545 14.726011 4.364564 79 C 15.882090 15.414920 10.001027 80 C 11.587018 11.616665 12.590224 81 C 16.556736 10.401796 10.702686 82 C 14.911376 4.301740 9.779798 83 C 14.713830 5.310565 3.459187 84 C 17.519881 10.962243 4.397713 85 C 10.247853 7.669786 1.448018 86 C 10.858567 2.005759 4.119452 87 C 11.653349 2.116907 9.786065 88 C 10.502742 7.642852 12.532714 89 H 3.165468 7.586284 2.655626 90 H 3.426711 9.357305 2.844675 91 H 3.357677 8.308055 4.293854 92 H 6.266472 2.783185 3.524535 93 H 7.547289 2.195415 4.633012 94 H 7.886488 3.563905 3.514009 95 H 3.148363 9.124894 10.237818 96 H 2.073204 7.685965 10.150087 97 H 1.781142 9.086238 9.068720 98 H 7.926857 3.583768 10.889047 99 H 6.874986 3.781887 9.454795 100 H 6.140412 3.673669 11.094436 101 H 2.206765 12.466534 10.763245 102 H 1.993371 11.392505 9.341313 103 H 1.587928 13.137038 9.216477 104 H 1.701796 13.204094 4.444366 105 H 2.668411 13.277615 2.933301 106 H 3.153982 14.256111 4.358299 107 H 7.625348 10.131749 1.818049 108 H 9.010456 11.000833 1.070209 109 H 7.331832 11.429235 0.607239 110 H 7.996582 11.522218 12.115294 111 H 8.368579 9.950468 12.908725 112 H 6.831185 10.797675 13.276469 113 H 6.372778 16.379557 11.199702 114 H 5.406821 14.878146 10.964052 115 H 6.113085 15.715449 9.547963 116 H 11.891520 17.883946 10.472712 117 H 13.281217 17.509436 9.401938 118 H 12.620929 16.239864 10.494556 119 H 11.886989 16.695870 4.560737 120 H 11.461038 17.258646 2.904967 121 H 12.847734 16.138870 3.156552 122 H 4.526089 16.118272 4.724126 123 H 5.539427 15.165561 3.580748 124 H 5.698862 16.955639 3.655043 125 H 11.534587 10.534550 1.077965 126 H 12.717916 11.842425 0.742504 127 H 11.385822 12.121346 1.915723 128 H 16.611921 14.814667 3.271006 129 H 17.157474 13.854593 4.686185 130 H 16.989346 15.635803 4.823043 131 H 15.162241 16.167717 9.667971 132 H 16.874856 15.635097 9.587622 133 H 15.930376 15.398620 11.097058 134 H 10.633526 11.196484 12.933485 135 H 12.083376 12.136201 13.420186 136 H 12.233427 10.820575 12.203490 137 H 16.474908 11.430965 11.072557 138 H 16.861945 10.414671 9.650273 139 H 17.283888 9.839951 11.303501 140 H 14.834412 3.330440 9.273657 141 H 14.020228 4.484709 10.392394 142 H 15.809006 4.316040 10.411386 143 H 14.872037 5.085136 4.519810 144 H 15.665388 5.257571 2.914611 145 H 13.996200 4.596653 3.036915 146 H 18.079914 11.757759 4.905990 147 H 16.748987 11.397369 3.749700 148 H 18.211112 10.351582 3.802282 149 H 11.248951 7.843789 1.859245 150 H 9.817182 8.611573 1.085842 151 H 10.296489 6.944796 0.625082 152 H 9.798584 1.960245 4.383453 153 H 11.400052 1.179326 4.597102 154 H 10.979106 1.949680 3.030042 155 H 12.680785 2.381745 9.520884 156 H 11.375002 1.167232 9.311305 157 H 11.556308 2.030223 10.875914 158 H 10.638765 8.650508 12.944877 159 H 10.662036 6.897256 13.322223 160 H 9.496077 7.535027 12.113060 ---------------------------------------------------------------------- Energy is -20.872876171 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 -37.599 -37.599 Dihedral: 7 39 9 40 42.667 42.667 Dihedral: 40 9 31 10 -37.814 -37.814 Dihedral: 10 31 23 28 42.471 42.471 Dihedral: 28 23 12 14 -37.724 -37.724 Dihedral: 14 12 6 13 42.610 42.610 Using Lagrange Multiplier Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89426496444280 18.89399413380784 13.22781514347102 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== 27 -18979.0552862 -0.0000087 0.000286 0.002238 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Geometry optimization completed successfully in 27 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.348320 9.693154 9.341763 2 S 6.752777 9.617373 11.167512 3 Au 9.027780 11.299643 4.627173 4 S 7.975073 12.391483 2.730320 5 Au 9.533004 12.932442 7.014221 6 Au 11.843110 14.477751 7.672875 7 Au 6.848717 13.677613 6.382420 8 Au 7.693710 8.131622 6.942178 9 Au 5.168542 9.356790 7.485310 10 Au 8.404900 5.427940 6.334893 11 Au 12.291976 11.867650 7.064954 12 Au 13.597865 10.581971 9.124178 13 Au 11.379736 13.458418 5.011845 14 Au 14.773956 10.927928 6.509726 15 Au 7.219965 11.055883 6.963697 16 S 3.595433 7.719470 8.272324 17 S 16.780593 9.891833 5.693890 18 Au 12.773851 8.948684 7.036059 19 Au 10.506118 11.507058 9.397874 20 S 11.190463 12.859005 11.294846 21 Au 11.652526 10.249252 4.657343 22 S 13.176104 10.696472 2.822084 23 Au 12.938459 6.149385 7.615245 24 S 10.742722 14.974843 3.230825 25 S 11.221159 16.637715 8.513862 26 Au 10.463607 7.069292 6.992067 27 S 15.104404 5.585018 8.480236 28 Au 12.337186 7.143764 4.976455 29 S 14.017270 6.994272 3.228662 30 S 14.913498 9.608447 10.912230 31 Au 8.648885 6.529658 8.994057 32 S 7.128204 5.851080 10.755922 33 S 6.527917 4.213155 5.455407 34 S 6.770925 15.933926 5.563598 35 Au 11.005316 8.732197 9.377185 36 S 11.798959 7.406609 11.250624 37 Au 9.435763 8.504924 4.605844 38 S 9.097861 7.012765 2.723874 39 Au 7.627524 12.836012 9.028455 40 Au 6.394447 9.459661 4.875905 41 S 5.481083 8.127919 3.070553 42 S 7.769862 14.441263 10.841868 43 Au 5.374406 6.763377 9.477856 44 Au 5.974486 6.185942 4.299770 45 Au 9.461275 15.546314 9.637280 46 Au 8.775202 15.464692 4.423315 47 Au 15.025741 7.615617 9.668302 48 Au 15.396662 8.414421 4.496469 49 Au 10.327841 5.319612 3.787381 50 S 11.629193 3.572285 4.690535 51 Au 11.002813 3.740060 6.953922 52 Au 11.156560 5.431478 10.154788 53 S 10.456564 3.388704 9.217073 54 Au 13.998396 12.601398 3.924848 55 S 14.820106 14.595868 4.871743 56 Au 14.919964 13.998570 7.146217 57 Au 13.256410 13.305580 10.274651 58 S 15.416403 13.730675 9.434788 59 Au 5.875853 12.158462 3.755587 60 S 3.694025 11.866823 4.595303 61 Au 4.076459 12.268749 6.885058 62 Au 5.383263 11.184060 10.073946 63 S 3.974972 12.840445 9.166853 64 Au 9.993965 9.999201 7.000202 65 C 3.667743 8.364466 3.244417 66 C 7.125992 3.080400 4.139361 67 C 2.550961 8.488531 9.573546 68 C 6.999497 4.034340 10.513902 69 C 2.263516 12.400068 9.669218 70 C 2.711988 13.311677 4.029146 71 C 7.977842 11.093514 1.428346 72 C 7.573839 10.585479 12.496931 73 C 6.261846 15.464077 10.604346 74 C 12.372873 17.105127 9.867270 75 C 11.844776 16.420150 3.500883 76 C 5.507080 16.044192 4.236754 77 C 12.084215 11.380214 1.510485 78 C 16.580545 14.726011 4.364564 79 C 15.882090 15.414920 10.001027 80 C 11.587018 11.616665 12.590224 81 C 16.556736 10.401796 10.702686 82 C 14.911376 4.301740 9.779798 83 C 14.713830 5.310565 3.459187 84 C 17.519881 10.962243 4.397713 85 C 10.247853 7.669786 1.448018 86 C 10.858567 2.005759 4.119452 87 C 11.653349 2.116907 9.786065 88 C 10.502742 7.642852 12.532714 89 H 3.165468 7.586284 2.655626 90 H 3.426711 9.357305 2.844675 91 H 3.357677 8.308055 4.293854 92 H 6.266472 2.783185 3.524535 93 H 7.547289 2.195415 4.633012 94 H 7.886488 3.563905 3.514009 95 H 3.148363 9.124894 10.237818 96 H 2.073204 7.685965 10.150087 97 H 1.781142 9.086238 9.068720 98 H 7.926857 3.583768 10.889047 99 H 6.874986 3.781887 9.454795 100 H 6.140412 3.673669 11.094436 101 H 2.206765 12.466534 10.763245 102 H 1.993371 11.392505 9.341313 103 H 1.587928 13.137038 9.216477 104 H 1.701796 13.204094 4.444366 105 H 2.668411 13.277615 2.933301 106 H 3.153982 14.256111 4.358299 107 H 7.625348 10.131749 1.818049 108 H 9.010456 11.000833 1.070209 109 H 7.331832 11.429235 0.607239 110 H 7.996582 11.522218 12.115294 111 H 8.368579 9.950468 12.908725 112 H 6.831185 10.797675 13.276469 113 H 6.372778 16.379557 11.199702 114 H 5.406821 14.878146 10.964052 115 H 6.113085 15.715449 9.547963 116 H 11.891520 17.883946 10.472712 117 H 13.281217 17.509436 9.401938 118 H 12.620929 16.239864 10.494556 119 H 11.886989 16.695870 4.560737 120 H 11.461038 17.258646 2.904967 121 H 12.847734 16.138870 3.156552 122 H 4.526089 16.118272 4.724126 123 H 5.539427 15.165561 3.580748 124 H 5.698862 16.955639 3.655043 125 H 11.534587 10.534550 1.077965 126 H 12.717916 11.842425 0.742504 127 H 11.385822 12.121346 1.915723 128 H 16.611921 14.814667 3.271006 129 H 17.157474 13.854593 4.686185 130 H 16.989346 15.635803 4.823043 131 H 15.162241 16.167717 9.667971 132 H 16.874856 15.635097 9.587622 133 H 15.930376 15.398620 11.097058 134 H 10.633526 11.196484 12.933485 135 H 12.083376 12.136201 13.420186 136 H 12.233427 10.820575 12.203490 137 H 16.474908 11.430965 11.072557 138 H 16.861945 10.414671 9.650273 139 H 17.283888 9.839951 11.303501 140 H 14.834412 3.330440 9.273657 141 H 14.020228 4.484709 10.392394 142 H 15.809006 4.316040 10.411386 143 H 14.872037 5.085136 4.519810 144 H 15.665388 5.257571 2.914611 145 H 13.996200 4.596653 3.036915 146 H 18.079914 11.757759 4.905990 147 H 16.748987 11.397369 3.749700 148 H 18.211112 10.351582 3.802282 149 H 11.248951 7.843789 1.859245 150 H 9.817182 8.611573 1.085842 151 H 10.296489 6.944796 0.625082 152 H 9.798584 1.960245 4.383453 153 H 11.400052 1.179326 4.597102 154 H 10.979106 1.949680 3.030042 155 H 12.680785 2.381745 9.520884 156 H 11.375002 1.167232 9.311305 157 H 11.556308 2.030223 10.875914 158 H 10.638765 8.650508 12.944877 159 H 10.662036 6.897256 13.322223 160 H 9.496077 7.535027 12.113060 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 12.96m 777.49s Peak memory usage: 1620448 kB on current thread (from 1614976 to 1643952 kB on other threads) DMol3.pl message: DMol3 job finished in 0 hr 14 min 44 sec.