DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 **** **** ****** ** PROGRAM STARTED AT 2021-03-01 18:48:16.247 ***** ** *** *** ** PROGRAM STARTED ON cnode0450 ** **** ****** PROGRAM STARTED BY lcarroll ***** ** ** ** ** PROGRAM PROCESS ID 77589 **** ** ******* ** PROGRAM STARTED IN /mnt/lustre/users/lcarroll/Au_CP2K/Au -DZVP/Geo/300/diff CP2K| version string: CP2K version 7.1 CP2K| source code revision number: git:e635599 CP2K| cp2kflags: omp libint fftw3 libxc xsmm spglib CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Mon Dec 23 19:23:12 CET 2019 CP2K| Program compiled on pc9404 CP2K| Program compiled for Linux-x86-64-gfortran CP2K| Data directory path /home/krack/github/mkrack/cp2k/data CP2K| Input file name gold.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ./BASIS_MOLOPT GLOBAL| Potential file name ./GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name GOLD_GEO_OPT GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 16 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz GLOBAL| CPUID 1002 GLOBAL| Compiled for CPUID 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131918224 131918224 131918224 131918224 MEMORY| MemFree 117118772 117118772 117118772 117118772 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 11838932 11838932 11838932 11838932 MEMORY| Slab 983828 983828 983828 983828 MEMORY| SReclaimable 167832 167832 167832 167832 MEMORY| MemLikelyFree 129125536 129125536 129125536 129125536 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 904.470 CELL_TOP| Vector a [angstrom 5.900 0.000 0.000 |a| = 5.900 CELL_TOP| Vector b [angstrom 2.950 5.110 0.000 |b| = 5.900 CELL_TOP| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 60.000 CELL_TOP| Requested initial symmetry: HEXAGONAL CELL_TOP| Numerically orthorhombic: NO GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 904.470 CELL| Vector a [angstrom]: 5.900 0.000 0.000 |a| = 5.900 CELL| Vector b [angstrom]: 2.950 5.110 0.000 |b| = 5.900 CELL| Vector c [angstrom]: 0.000 0.000 30.000 |c| = 30.000 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 60.000 CELL| Requested initial symmetry: HEXAGONAL CELL| Numerically orthorhombic: NO CELL_REF| Volume [angstrom^3]: 904.470 CELL_REF| Vector a [angstrom 5.900 0.000 0.000 |a| = 5.900 CELL_REF| Vector b [angstrom 2.950 5.110 0.000 |b| = 5.900 CELL_REF| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 60.000 CELL_REF| Requested initial symmetry: HEXAGONAL CELL_REF| Numerically orthorhombic: NO ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* DFT| Spin restricted Kohn-Sham (RKS) calculation RKS DFT| Multiplicity 1 DFT| Number of spin states 1 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NN10 DFT| XC derivatives PW FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 250.0 QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 QS| 2) grid level 83.3 QS| 3) grid level 27.8 QS| 4) grid level 9.3 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 20.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-14 QS| eps_rho_gspace: 1.0E-12 QS| eps_rho_rspace: 1.0E-12 QS| eps_gvg_rspace: 1.0E-06 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-08 ATOMIC KIND INFORMATION 1. Atomic kind: Au Number of atoms: 24 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 7 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 30 Number of spherical basis functions: 25 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 2.950008 0.074626 1.563057 -0.007898 0.666664 -0.297688 0.251083 0.136809 0.081714 0.088198 1 2 3s 2.950008 0.228793 1.563057 -0.295041 0.666664 0.955676 0.251083 -0.809517 0.081714 0.207484 1 3 3px 2.950008 0.148824 1.563057 0.025430 0.666664 -0.123003 0.251083 0.033648 0.081714 0.059008 1 3 3py 2.950008 0.148824 1.563057 0.025430 0.666664 -0.123003 0.251083 0.033648 0.081714 0.059008 1 3 3pz 2.950008 0.148824 1.563057 0.025430 0.666664 -0.123003 0.251083 0.033648 0.081714 0.059008 1 4 4px 2.950008 0.169603 1.563057 -0.791540 0.666664 0.759522 0.251083 -0.513201 0.081714 0.071875 1 4 4py 2.950008 0.169603 1.563057 -0.791540 0.666664 0.759522 0.251083 -0.513201 0.081714 0.071875 1 4 4pz 2.950008 0.169603 1.563057 -0.791540 0.666664 0.759522 0.251083 -0.513201 0.081714 0.071875 1 5 4dx2 2.950008 -0.139595 1.563057 1.319655 0.666664 0.377081 0.251083 0.046872 0.081714 0.001393 1 5 4dxy 2.950008 -0.241786 1.563057 2.285709 0.666664 0.653124 0.251083 0.081185 0.081714 0.002412 1 5 4dxz 2.950008 -0.241786 1.563057 2.285709 0.666664 0.653124 0.251083 0.081185 0.081714 0.002412 1 5 4dy2 2.950008 -0.139595 1.563057 1.319655 0.666664 0.377081 0.251083 0.046872 0.081714 0.001393 1 5 4dyz 2.950008 -0.241786 1.563057 2.285709 0.666664 0.653124 0.251083 0.081185 0.081714 0.002412 1 5 4dz2 2.950008 -0.139595 1.563057 1.319655 0.666664 0.377081 0.251083 0.046872 0.081714 0.001393 1 6 5dx2 2.950008 -0.047309 1.563057 -0.613535 0.666664 -0.083031 0.251083 -0.023136 0.081714 0.021870 1 6 5dxy 2.950008 -0.081942 1.563057 -1.062673 0.666664 -0.143813 0.251083 -0.040072 0.081714 0.037880 1 6 5dxz 2.950008 -0.081942 1.563057 -1.062673 0.666664 -0.143813 0.251083 -0.040072 0.081714 0.037880 1 6 5dy2 2.950008 -0.047309 1.563057 -0.613535 0.666664 -0.083031 0.251083 -0.023136 0.081714 0.021870 1 6 5dyz 2.950008 -0.081942 1.563057 -1.062673 0.666664 -0.143813 0.251083 -0.040072 0.081714 0.037880 1 6 5dz2 2.950008 -0.047309 1.563057 -0.613535 0.666664 -0.083031 0.251083 -0.023136 0.081714 0.021870 1 7 5fx3 2.950008 -0.072925 1.563057 -0.623736 0.666664 -0.068759 0.251083 -0.019565 0.081714 0.005642 1 7 5fx2y 2.950008 -0.163065 1.563057 -1.394716 0.666664 -0.153751 0.251083 -0.043748 0.081714 0.012617 1 7 5fx2z 2.950008 -0.163065 1.563057 -1.394716 0.666664 -0.153751 0.251083 -0.043748 0.081714 0.012617 1 7 5fxy2 2.950008 -0.163065 1.563057 -1.394716 0.666664 -0.153751 0.251083 -0.043748 0.081714 0.012617 1 7 5fxyz 2.950008 -0.282436 1.563057 -2.415719 0.666664 -0.266304 0.251083 -0.075774 0.081714 0.021853 1 7 5fxz2 2.950008 -0.163065 1.563057 -1.394716 0.666664 -0.153751 0.251083 -0.043748 0.081714 0.012617 1 7 5fy3 2.950008 -0.072925 1.563057 -0.623736 0.666664 -0.068759 0.251083 -0.019565 0.081714 0.005642 1 7 5fy2z 2.950008 -0.163065 1.563057 -1.394716 0.666664 -0.153751 0.251083 -0.043748 0.081714 0.012617 1 7 5fyz2 2.950008 -0.163065 1.563057 -1.394716 0.666664 -0.153751 0.251083 -0.043748 0.081714 0.012617 1 7 5fz3 2.950008 -0.072925 1.563057 -0.623736 0.666664 -0.068759 0.251083 -0.019565 0.081714 0.005642 GTH Potential information for GTH-PBE Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 1.436369 Electronic configuration (s p d ...): 1 0 10 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.590000 10.517179 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.543847 5.786811 -2.250680 -2.250680 2.905615 1 0.609173 4.284049 -4.071285 -4.071285 4.817210 2 0.437309 -7.403281 3.010193 3.010193 -3.413238 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 24 - Shell sets: 24 - Shells: 168 - Primitive Cartesian functions: 120 - Cartesian basis functions: 720 - Spherical basis functions: 600 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 0 - Non-local part of the GTH pseudopotential: 4 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Au 79 -0.002435 -0.001406 12.226192 11.00 196.9666 2 1 Au 79 1.472641 2.553478 12.226182 11.00 196.9666 3 1 Au 79 2.947697 -0.001395 12.226182 11.00 196.9666 4 1 Au 79 4.422772 2.553489 12.226174 11.00 196.9666 5 1 Au 79 2.949393 1.702833 9.700695 11.00 196.9666 6 1 Au 79 4.424458 4.257718 9.700697 11.00 196.9666 7 1 Au 79 5.899521 1.702834 9.700697 11.00 196.9666 8 1 Au 79 7.374587 4.257720 9.700699 11.00 196.9666 9 1 Au 79 1.474791 0.851471 7.254408 11.00 196.9666 10 1 Au 79 2.949856 3.406360 7.254408 11.00 196.9666 11 1 Au 79 4.424922 0.851470 7.254408 11.00 196.9666 12 1 Au 79 5.899987 3.406359 7.254407 11.00 196.9666 13 1 Au 79 0.000000 0.000000 4.817400 11.00 196.9666 14 1 Au 79 1.475065 2.554888 4.817400 11.00 196.9666 15 1 Au 79 2.950130 0.000000 4.817400 11.00 196.9666 16 1 Au 79 4.425195 2.554888 4.817400 11.00 196.9666 17 1 Au 79 2.950100 1.703241 2.408700 11.00 196.9666 18 1 Au 79 4.425165 4.258129 2.408700 11.00 196.9666 19 1 Au 79 5.900230 1.703241 2.408700 11.00 196.9666 20 1 Au 79 7.375295 4.258129 2.408700 11.00 196.9666 21 1 Au 79 1.475095 0.851646 0.000000 11.00 196.9666 22 1 Au 79 2.950160 3.406534 0.000000 11.00 196.9666 23 1 Au 79 4.425225 0.851646 0.000000 11.00 196.9666 24 1 Au 79 5.900290 3.406534 0.000000 11.00 196.9666 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 100 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 250.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -40 39 Points: 80 PW_GRID| Bounds 2 -40 39 Points: 80 PW_GRID| Bounds 3 -202 202 Points: 405 PW_GRID| Volume element (a.u.^3) 0.2355E-02 Volume (a.u.^3) 6103.6664 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 83.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -120 119 Points: 240 PW_GRID| Volume element (a.u.^3) 0.1256E-01 Volume (a.u.^3) 6103.6664 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 27.8 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -13 13 Points: 27 PW_GRID| Bounds 2 -13 13 Points: 27 PW_GRID| Bounds 3 -67 67 Points: 135 PW_GRID| Volume element (a.u.^3) 0.6202E-01 Volume (a.u.^3) 6103.6664 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 9.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -40 39 Points: 80 PW_GRID| Volume element (a.u.^3) 0.3391 Volume (a.u.^3) 6103.6664 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -40 39 Points: 80 RS_GRID| Bounds 2 -40 39 Points: 80 RS_GRID| Bounds 3 -202 202 Points: 405 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -120 119 Points: 240 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -13 13 Points: 27 RS_GRID| Bounds 2 -13 13 Points: 27 RS_GRID| Bounds 3 -67 67 Points: 135 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -40 39 Points: 80 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* Number of electrons: 264 Number of occupied orbitals: 132 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Au Electronic structure Total number of core electrons 68.00 Total number of valence electrons 11.00 Total number of electrons 79.00 Multiplicity not specified S [ 2.00 2.00 2.00 2.00 2.00] 1.00 P [ 6.00 6.00 6.00 6.00] D [ 10.00 10.00]10.00 F [ 14.00] ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 3.06255 -32.277758549053 2 0.861171 -32.778076724500 3 0.116740 -32.926391871379 4 0.102783E-01 -32.927942360251 5 0.438593E-02 -32.927952691607 6 0.274140E-02 -32.927954090130 7 0.400899E-04 -32.927954985822 8 0.314090E-06 -32.927954986014 Energy components [Hartree] Total Energy :: -32.927954986014 Band Energy :: -2.476171409954 Kinetic Energy :: 24.537952510546 Potential Energy :: -57.465907496560 Virial (-V/T) :: 2.341919419392 Core Energy :: -59.873540179719 XC Energy :: -5.078741520439 Coulomb Energy :: 32.024326714144 Total Pseudopotential Energy :: -84.515778514097 Local Pseudopotential Energy :: -67.260358249140 Nonlocal Pseudopotential Energy :: -17.255420264958 Confinement :: 1.042858238323 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.189225 -5.149066 1 2 10.000 -0.228695 -6.223099 Total Electron Density at R=0: 0.000018 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 264 264.942 0.996 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.20E+00 1.6 0.38382942 -798.5026773789 -7.99E+02 2 Broy./Diag. 0.20E+00 2.5 0.07750555 -813.3279976544 -1.48E+01 3 Broy./Diag. 0.20E+00 2.5 0.10062788 -803.7375095634 9.59E+00 4 Broy./Diag. 0.20E+00 2.5 0.02383887 -797.0196764853 6.72E+00 5 Broy./Diag. 0.20E+00 2.5 0.00513873 -795.8672640825 1.15E+00 6 Broy./Diag. 0.20E+00 2.6 0.00754211 -796.0831701799 -2.16E-01 7 Broy./Diag. 0.20E+00 2.6 0.00611340 -796.1921348410 -1.09E-01 8 Broy./Diag. 0.20E+00 2.6 0.00220545 -796.2474864939 -5.54E-02 9 Broy./Diag. 0.20E+00 2.6 0.00128077 -796.3013312789 -5.38E-02 10 Broy./Diag. 0.20E+00 2.6 0.00169147 -796.3024764003 -1.15E-03 11 Broy./Diag. 0.20E+00 2.6 0.00132298 -796.2583798090 4.41E-02 12 Broy./Diag. 0.20E+00 2.6 0.00085101 -796.1775294572 8.09E-02 13 Broy./Diag. 0.20E+00 2.6 0.00069272 -796.1277054303 4.98E-02 14 Broy./Diag. 0.20E+00 2.6 0.00068650 -796.1097032697 1.80E-02 15 Broy./Diag. 0.20E+00 2.6 0.00036905 -796.1151357122 -5.43E-03 16 Broy./Diag. 0.20E+00 2.6 0.00015083 -796.1368576759 -2.17E-02 17 Broy./Diag. 0.20E+00 2.6 0.00026387 -796.1435217449 -6.66E-03 18 Broy./Diag. 0.20E+00 2.6 0.00017230 -796.1467438401 -3.22E-03 19 Broy./Diag. 0.20E+00 2.6 0.00018269 -796.1373590050 9.38E-03 20 Broy./Diag. 0.20E+00 2.6 0.00014558 -796.1276874361 9.67E-03 21 Broy./Diag. 0.20E+00 2.9 0.00011103 -796.1189293546 8.76E-03 22 Broy./Diag. 0.20E+00 2.6 0.00007154 -796.1176011563 1.33E-03 23 Broy./Diag. 0.20E+00 2.6 0.00004985 -796.1218428667 -4.24E-03 24 Broy./Diag. 0.20E+00 2.6 0.00003378 -796.1240666724 -2.22E-03 25 Broy./Diag. 0.20E+00 2.6 0.00002985 -796.1252518462 -1.19E-03 26 Broy./Diag. 0.20E+00 2.9 0.00003872 -796.1249049121 3.47E-04 27 Broy./Diag. 0.20E+00 2.8 0.00002005 -796.1241834067 7.22E-04 28 Broy./Diag. 0.20E+00 2.6 0.00001765 -796.1230433939 1.14E-03 29 Broy./Diag. 0.20E+00 2.8 0.00000704 -796.1226472768 3.96E-04 30 Broy./Diag. 0.20E+00 2.9 0.00000671 -796.1229391305 -2.92E-04 31 Broy./Diag. 0.20E+00 2.9 0.00000462 -796.1233163643 -3.77E-04 32 Broy./Diag. 0.20E+00 2.8 0.00000310 -796.1235596959 -2.43E-04 33 Broy./Diag. 0.20E+00 2.6 0.00000203 -796.1235951201 -3.54E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000167 -796.1235830870 1.20E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000133 -796.1235128551 7.02E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000053 -796.1234380247 7.48E-05 *** SCF run converged in 36 steps *** Electronic density on regular grids: -263.9999999999 0.0000000001 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000004 Total charge density g-space grids: -0.0000000004 Overlap energy of the core charge distribution: 0.00000005867168 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.13394355886749 Hartree energy: 272.73470787718435 Exchange-correlation energy: -125.50829362742108 Electronic entropic energy: -0.00366824303401 Fermi energy: 0.06548777689575 Total energy: -796.12343802469093 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.067057 -0.067057 2 Au 1 11.067059 -0.067059 3 Au 1 11.067059 -0.067059 4 Au 1 11.067060 -0.067060 5 Au 1 10.958119 0.041881 6 Au 1 10.958113 0.041887 7 Au 1 10.958113 0.041887 8 Au 1 10.958108 0.041892 9 Au 1 10.975816 0.024184 10 Au 1 10.975818 0.024182 11 Au 1 10.975818 0.024182 12 Au 1 10.975822 0.024178 13 Au 1 10.974326 0.025674 14 Au 1 10.974321 0.025679 15 Au 1 10.974321 0.025679 16 Au 1 10.974317 0.025683 17 Au 1 10.952016 0.047984 18 Au 1 10.952011 0.047989 19 Au 1 10.952011 0.047989 20 Au 1 10.952007 0.047993 21 Au 1 11.072673 -0.072673 22 Au 1 11.072677 -0.072677 23 Au 1 11.072677 -0.072677 24 Au 1 11.072681 -0.072681 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 10.994 0.006 2 Au 1 11.000 10.994 0.006 3 Au 1 11.000 10.994 0.006 4 Au 1 11.000 10.994 0.006 5 Au 1 11.000 11.002 -0.002 6 Au 1 11.000 11.002 -0.002 7 Au 1 11.000 11.002 -0.002 8 Au 1 11.000 11.002 -0.002 9 Au 1 11.000 11.003 -0.003 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 11.003 -0.003 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 10.998 0.002 18 Au 1 11.000 10.998 0.002 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.998 0.002 21 Au 1 11.000 10.999 0.001 22 Au 1 11.000 10.999 0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.123442211523866 -------- Informations at step = 0 ------------ Optimization Method = BFGS Total Energy = -796.1234422115 Used time = 100.779 --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 1 -------------------------- Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.03049229 -796.1265920178 -7.96E+02 2 Broy./Diag. 0.20E+00 2.6 0.06083826 -796.1393442353 -1.28E-02 3 Broy./Diag. 0.20E+00 2.7 0.03151748 -796.0698122193 6.95E-02 4 Broy./Diag. 0.20E+00 2.8 0.00109342 -796.1432117270 -7.34E-02 5 Broy./Diag. 0.20E+00 2.8 0.00069709 -796.1329556422 1.03E-02 6 Broy./Diag. 0.20E+00 2.9 0.00028829 -796.1210139322 1.19E-02 7 Broy./Diag. 0.20E+00 2.9 0.00029903 -796.1189087885 2.11E-03 8 Broy./Diag. 0.20E+00 2.9 0.00025341 -796.1197339179 -8.25E-04 9 Broy./Diag. 0.20E+00 2.6 0.00008336 -796.1204347132 -7.01E-04 10 Broy./Diag. 0.20E+00 2.6 0.00005709 -796.1210874828 -6.53E-04 11 Broy./Diag. 0.20E+00 2.6 0.00014173 -796.1213979339 -3.10E-04 12 Broy./Diag. 0.20E+00 2.6 0.00006245 -796.1229234868 -1.53E-03 13 Broy./Diag. 0.20E+00 2.6 0.00006146 -796.1228959509 2.75E-05 14 Broy./Diag. 0.20E+00 2.6 0.00003196 -796.1230236747 -1.28E-04 15 Broy./Diag. 0.20E+00 2.6 0.00002126 -796.1235360029 -5.12E-04 16 Broy./Diag. 0.20E+00 2.6 0.00001771 -796.1239900017 -4.54E-04 17 Broy./Diag. 0.20E+00 2.6 0.00002206 -796.1242918412 -3.02E-04 18 Broy./Diag. 0.20E+00 2.6 0.00001523 -796.1243745876 -8.27E-05 19 Broy./Diag. 0.20E+00 2.6 0.00000612 -796.1242623645 1.12E-04 20 Broy./Diag. 0.20E+00 2.6 0.00000619 -796.1242114678 5.09E-05 21 Broy./Diag. 0.20E+00 2.6 0.00000548 -796.1242687791 -5.73E-05 22 Broy./Diag. 0.20E+00 2.6 0.00000314 -796.1243271173 -5.83E-05 23 Broy./Diag. 0.20E+00 2.6 0.00000401 -796.1243488762 -2.18E-05 24 Broy./Diag. 0.20E+00 2.6 0.00000332 -796.1243284209 2.05E-05 25 Broy./Diag. 0.20E+00 2.8 0.00000195 -796.1242732496 5.52E-05 26 Broy./Diag. 0.20E+00 2.9 0.00000251 -796.1242614234 1.18E-05 27 Broy./Diag. 0.20E+00 2.9 0.00000125 -796.1242661372 -4.71E-06 28 Broy./Diag. 0.20E+00 2.9 0.00000108 -796.1242903616 -2.42E-05 29 Broy./Diag. 0.20E+00 2.9 0.00000162 -796.1243003331 -9.97E-06 30 Broy./Diag. 0.20E+00 2.9 0.00000110 -796.1243047411 -4.41E-06 31 Broy./Diag. 0.20E+00 2.9 0.00000066 -796.1243011340 3.61E-06 *** SCF run converged in 31 steps *** Electronic density on regular grids: -264.0000007330 -0.0000007330 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000007335 Total charge density g-space grids: -0.0000007335 Overlap energy of the core charge distribution: 0.00000005918347 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.14050436769213 Hartree energy: 272.73747259890052 Exchange-correlation energy: -125.51846164433663 Electronic entropic energy: -0.00368887114450 Fermi energy: 0.06508247487362 Total energy: -796.12430113397147 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.068542 -0.068542 2 Au 1 11.068556 -0.068556 3 Au 1 11.068556 -0.068556 4 Au 1 11.068567 -0.068567 5 Au 1 10.956095 0.043905 6 Au 1 10.956087 0.043913 7 Au 1 10.956087 0.043913 8 Au 1 10.956080 0.043920 9 Au 1 10.976292 0.023708 10 Au 1 10.976292 0.023708 11 Au 1 10.976292 0.023708 12 Au 1 10.976293 0.023707 13 Au 1 10.974419 0.025581 14 Au 1 10.974414 0.025586 15 Au 1 10.974414 0.025586 16 Au 1 10.974409 0.025591 17 Au 1 10.952013 0.047987 18 Au 1 10.952008 0.047992 19 Au 1 10.952008 0.047992 20 Au 1 10.952004 0.047996 21 Au 1 11.072639 -0.072639 22 Au 1 11.072643 -0.072643 23 Au 1 11.072643 -0.072643 24 Au 1 11.072647 -0.072647 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 10.995 0.005 2 Au 1 11.000 10.995 0.005 3 Au 1 11.000 10.995 0.005 4 Au 1 11.000 10.995 0.005 5 Au 1 11.000 11.001 -0.001 6 Au 1 11.000 11.001 -0.001 7 Au 1 11.000 11.001 -0.001 8 Au 1 11.000 11.001 -0.001 9 Au 1 11.000 11.003 -0.003 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 11.003 -0.003 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 10.998 0.002 18 Au 1 11.000 10.998 0.002 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.998 0.002 21 Au 1 11.000 10.999 0.001 22 Au 1 11.000 10.999 0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.124265667098939 -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = -796.1242656671 Real energy change = -0.0008234556 Predicted change in energy = -0.0004989617 Scaling factor = 0.0000000000 Step size = 0.0497814969 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 89.434 Convergence check : Max. step size = 0.0497814969 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0117728699 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0032991698 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0008403081 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 2 -------------------------- Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.6 0.09261436 -796.1314353147 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.16188767 -795.1982952901 9.33E-01 3 Broy./Diag. 0.20E+00 2.7 0.15418115 -795.4904175201 -2.92E-01 4 Broy./Diag. 0.20E+00 2.7 0.00726062 -796.6868431776 -1.20E+00 5 Broy./Diag. 0.20E+00 2.5 0.00581368 -796.4419657036 2.45E-01 6 Broy./Diag. 0.20E+00 2.6 0.00187811 -796.2677391719 1.74E-01 7 Broy./Diag. 0.20E+00 2.6 0.00253345 -796.1616074989 1.06E-01 8 Broy./Diag. 0.20E+00 2.6 0.00025604 -796.0962301429 6.54E-02 9 Broy./Diag. 0.20E+00 2.6 0.00035590 -796.1096437405 -1.34E-02 10 Broy./Diag. 0.20E+00 2.8 0.00011212 -796.1202441101 -1.06E-02 11 Broy./Diag. 0.20E+00 2.9 0.00016680 -796.1230828582 -2.84E-03 12 Broy./Diag. 0.20E+00 2.9 0.00032479 -796.1217567376 1.33E-03 13 Broy./Diag. 0.20E+00 2.9 0.00016179 -796.1190838230 2.67E-03 14 Broy./Diag. 0.20E+00 2.8 0.00013402 -796.1179822532 1.10E-03 15 Broy./Diag. 0.20E+00 2.9 0.00008382 -796.1217671010 -3.78E-03 16 Broy./Diag. 0.20E+00 2.8 0.00005720 -796.1258980006 -4.13E-03 17 Broy./Diag. 0.20E+00 2.6 0.00007340 -796.1272945147 -1.40E-03 18 Broy./Diag. 0.20E+00 2.6 0.00004885 -796.1264733021 8.21E-04 19 Broy./Diag. 0.20E+00 2.6 0.00002074 -796.1253881070 1.09E-03 20 Broy./Diag. 0.20E+00 2.6 0.00003434 -796.1246264508 7.62E-04 21 Broy./Diag. 0.20E+00 2.6 0.00004713 -796.1247351130 -1.09E-04 22 Broy./Diag. 0.20E+00 2.6 0.00001713 -796.1249117985 -1.77E-04 23 Broy./Diag. 0.20E+00 2.6 0.00000881 -796.1252318556 -3.20E-04 24 Broy./Diag. 0.20E+00 2.7 0.00000785 -796.1254263741 -1.95E-04 25 Broy./Diag. 0.20E+00 2.9 0.00000564 -796.1254495912 -2.32E-05 26 Broy./Diag. 0.20E+00 2.9 0.00000307 -796.1253894282 6.02E-05 27 Broy./Diag. 0.20E+00 2.8 0.00000243 -796.1252597564 1.30E-04 28 Broy./Diag. 0.20E+00 2.9 0.00000345 -796.1252051899 5.46E-05 29 Broy./Diag. 0.20E+00 2.9 0.00000330 -796.1251797542 2.54E-05 30 Broy./Diag. 0.20E+00 2.9 0.00000239 -796.1252156105 -3.59E-05 31 Broy./Diag. 0.20E+00 2.9 0.00000334 -796.1252523611 -3.68E-05 32 Broy./Diag. 0.20E+00 2.9 0.00000148 -796.1253071003 -5.47E-05 33 Broy./Diag. 0.20E+00 2.9 0.00000103 -796.1253435987 -3.65E-05 34 Broy./Diag. 0.20E+00 2.8 0.00000106 -796.1253502751 -6.68E-06 35 Broy./Diag. 0.20E+00 2.6 0.00000082 -796.1253580366 -7.76E-06 *** SCF run converged in 35 steps *** Electronic density on regular grids: -263.9999988986 0.0000011014 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000011010 Total charge density g-space grids: 0.0000011010 Overlap energy of the core charge distribution: 0.00000006207763 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.17470824919099 Hartree energy: 272.73392872628187 Exchange-correlation energy: -125.55008938361165 Electronic entropic energy: -0.00377802653258 Fermi energy: 0.06435291694719 Total energy: -796.12535803663934 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.071103 -0.071103 2 Au 1 11.071203 -0.071203 3 Au 1 11.071203 -0.071203 4 Au 1 11.071285 -0.071285 5 Au 1 10.953513 0.046487 6 Au 1 10.953494 0.046506 7 Au 1 10.953494 0.046506 8 Au 1 10.953478 0.046522 9 Au 1 10.975708 0.024292 10 Au 1 10.975693 0.024307 11 Au 1 10.975693 0.024307 12 Au 1 10.975675 0.024325 13 Au 1 10.974822 0.025178 14 Au 1 10.974813 0.025187 15 Au 1 10.974813 0.025187 16 Au 1 10.974806 0.025194 17 Au 1 10.952011 0.047989 18 Au 1 10.952002 0.047998 19 Au 1 10.952002 0.047998 20 Au 1 10.951995 0.048005 21 Au 1 11.072791 -0.072791 22 Au 1 11.072798 -0.072798 23 Au 1 11.072798 -0.072798 24 Au 1 11.072806 -0.072806 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 10.997 0.003 2 Au 1 11.000 10.997 0.003 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.997 0.003 5 Au 1 11.000 10.999 0.001 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.999 0.001 9 Au 1 11.000 11.004 -0.004 10 Au 1 11.000 11.004 -0.004 11 Au 1 11.000 11.004 -0.004 12 Au 1 11.000 11.004 -0.004 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 10.998 0.002 18 Au 1 11.000 10.998 0.002 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.998 0.002 21 Au 1 11.000 10.998 0.002 22 Au 1 11.000 10.998 0.002 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 10.998 0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.125379774380463 -------- Informations at step = 2 ------------ Optimization Method = BFGS Total Energy = -796.1253797744 Real energy change = -0.0011141073 Predicted change in energy = -0.0009535595 Scaling factor = 0.0000000000 Step size = 0.1299293631 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 101.360 Convergence check : Max. step size = 0.1299293631 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0317584015 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0030129640 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0008441813 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 3 -------------------------- Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02550409 -796.1280698266 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.04744153 -795.9329643202 1.95E-01 3 Broy./Diag. 0.20E+00 2.4 0.02110511 -796.1609773072 -2.28E-01 4 Broy./Diag. 0.20E+00 2.5 0.00134175 -796.1549050476 6.07E-03 5 Broy./Diag. 0.20E+00 2.5 0.00062153 -796.1325228499 2.24E-02 6 Broy./Diag. 0.20E+00 2.6 0.00052186 -796.1222261555 1.03E-02 7 Broy./Diag. 0.20E+00 2.6 0.00029482 -796.1163624960 5.86E-03 8 Broy./Diag. 0.20E+00 2.6 0.00025464 -796.1165140576 -1.52E-04 9 Broy./Diag. 0.20E+00 2.5 0.00009787 -796.1192891535 -2.78E-03 10 Broy./Diag. 0.20E+00 2.6 0.00011037 -796.1212334922 -1.94E-03 11 Broy./Diag. 0.20E+00 2.6 0.00009618 -796.1234041844 -2.17E-03 12 Broy./Diag. 0.20E+00 2.6 0.00005846 -796.1242789359 -8.75E-04 13 Broy./Diag. 0.20E+00 2.6 0.00002445 -796.1247119455 -4.33E-04 14 Broy./Diag. 0.20E+00 2.6 0.00003309 -796.1243546643 3.57E-04 15 Broy./Diag. 0.20E+00 2.6 0.00003390 -796.1248885275 -5.34E-04 16 Broy./Diag. 0.20E+00 2.6 0.00003000 -796.1254001155 -5.12E-04 17 Broy./Diag. 0.20E+00 2.6 0.00001781 -796.1258916053 -4.91E-04 18 Broy./Diag. 0.20E+00 2.5 0.00001317 -796.1261455256 -2.54E-04 19 Broy./Diag. 0.20E+00 2.6 0.00000610 -796.1259600682 1.85E-04 20 Broy./Diag. 0.20E+00 2.6 0.00000835 -796.1257214211 2.39E-04 21 Broy./Diag. 0.20E+00 2.9 0.00000647 -796.1255219325 1.99E-04 22 Broy./Diag. 0.20E+00 2.6 0.00000531 -796.1254880051 3.39E-05 23 Broy./Diag. 0.20E+00 2.6 0.00000442 -796.1255188005 -3.08E-05 24 Broy./Diag. 0.20E+00 2.7 0.00000369 -796.1256081322 -8.93E-05 25 Broy./Diag. 0.20E+00 2.9 0.00000192 -796.1257500490 -1.42E-04 26 Broy./Diag. 0.20E+00 2.9 0.00000309 -796.1258066980 -5.66E-05 27 Broy./Diag. 0.20E+00 2.8 0.00000341 -796.1258491221 -4.24E-05 28 Broy./Diag. 0.20E+00 2.6 0.00000488 -796.1258026097 4.65E-05 29 Broy./Diag. 0.20E+00 2.6 0.00000276 -796.1257595784 4.30E-05 30 Broy./Diag. 0.20E+00 2.6 0.00000191 -796.1257910343 -3.15E-05 31 Broy./Diag. 0.20E+00 2.6 0.00000155 -796.1258421755 -5.11E-05 32 Broy./Diag. 0.20E+00 2.5 0.00000086 -796.1258975035 -5.53E-05 *** SCF run converged in 32 steps *** Electronic density on regular grids: -264.0000215845 -0.0000215845 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000215850 Total charge density g-space grids: -0.0000215850 Overlap energy of the core charge distribution: 0.00000006375027 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.19239321972503 Hartree energy: 272.72997193004517 Exchange-correlation energy: -125.56432282731224 Electronic entropic energy: -0.00381223620829 Fermi energy: 0.06426898498586 Total energy: -796.12589750348820 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.071255 -0.071255 2 Au 1 11.071580 -0.071580 3 Au 1 11.071580 -0.071580 4 Au 1 11.071845 -0.071845 5 Au 1 10.953727 0.046273 6 Au 1 10.953678 0.046322 7 Au 1 10.953678 0.046322 8 Au 1 10.953639 0.046361 9 Au 1 10.975016 0.024984 10 Au 1 10.974959 0.025041 11 Au 1 10.974959 0.025041 12 Au 1 10.974890 0.025110 13 Au 1 10.974658 0.025342 14 Au 1 10.974642 0.025358 15 Au 1 10.974642 0.025358 16 Au 1 10.974627 0.025373 17 Au 1 10.952244 0.047756 18 Au 1 10.952223 0.047777 19 Au 1 10.952223 0.047777 20 Au 1 10.952206 0.047794 21 Au 1 11.072916 -0.072916 22 Au 1 11.072931 -0.072931 23 Au 1 11.072931 -0.072931 24 Au 1 11.072950 -0.072950 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 10.997 0.003 2 Au 1 11.000 10.997 0.003 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.997 0.003 5 Au 1 11.000 10.999 0.001 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.999 0.001 9 Au 1 11.000 11.004 -0.004 10 Au 1 11.000 11.004 -0.004 11 Au 1 11.000 11.004 -0.004 12 Au 1 11.000 11.004 -0.004 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 10.998 0.002 18 Au 1 11.000 10.998 0.002 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.998 0.002 21 Au 1 11.000 10.998 0.002 22 Au 1 11.000 10.998 0.002 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 10.998 0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.125908288103915 -------- Informations at step = 3 ------------ Optimization Method = BFGS Total Energy = -796.1259082881 Real energy change = -0.0005285137 Predicted change in energy = -0.0003004310 Scaling factor = 0.0000000000 Step size = 0.0530208848 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 89.088 Convergence check : Max. step size = 0.0530208848 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0161905193 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0026380289 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0008015174 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 4 -------------------------- Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.09840233 -796.1321865301 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.17024823 -794.8141346953 1.32E+00 3 Broy./Diag. 0.20E+00 2.5 0.06418955 -796.6273302884 -1.81E+00 4 Broy./Diag. 0.20E+00 2.7 0.01291601 -796.4465319410 1.81E-01 5 Broy./Diag. 0.20E+00 2.8 0.00434112 -796.2776137579 1.69E-01 6 Broy./Diag. 0.20E+00 2.6 0.00318131 -796.1564595272 1.21E-01 7 Broy./Diag. 0.20E+00 2.7 0.00095940 -796.0837426259 7.27E-02 8 Broy./Diag. 0.20E+00 2.9 0.00052439 -796.0888738856 -5.13E-03 9 Broy./Diag. 0.20E+00 2.9 0.00048059 -796.1012613870 -1.24E-02 10 Broy./Diag. 0.20E+00 2.9 0.00032734 -796.1153992281 -1.41E-02 11 Broy./Diag. 0.20E+00 2.9 0.00032028 -796.1224304065 -7.03E-03 12 Broy./Diag. 0.20E+00 2.9 0.00029479 -796.1218524329 5.78E-04 13 Broy./Diag. 0.20E+00 2.9 0.00011630 -796.1199673107 1.89E-03 14 Broy./Diag. 0.20E+00 2.9 0.00009587 -796.1181301627 1.84E-03 15 Broy./Diag. 0.20E+00 2.9 0.00010726 -796.1226136940 -4.48E-03 16 Broy./Diag. 0.20E+00 2.9 0.00004744 -796.1256688228 -3.06E-03 17 Broy./Diag. 0.20E+00 2.6 0.00007638 -796.1276160408 -1.95E-03 18 Broy./Diag. 0.20E+00 2.6 0.00007634 -796.1278589337 -2.43E-04 19 Broy./Diag. 0.20E+00 2.6 0.00005206 -796.1275788281 2.80E-04 20 Broy./Diag. 0.20E+00 2.6 0.00002531 -796.1268537244 7.25E-04 21 Broy./Diag. 0.20E+00 2.6 0.00002161 -796.1259053441 9.48E-04 22 Broy./Diag. 0.20E+00 2.6 0.00000986 -796.1258148797 9.05E-05 23 Broy./Diag. 0.20E+00 2.6 0.00001826 -796.1260055866 -1.91E-04 24 Broy./Diag. 0.20E+00 2.6 0.00001083 -796.1263941378 -3.89E-04 25 Broy./Diag. 0.20E+00 2.6 0.00000796 -796.1266220467 -2.28E-04 26 Broy./Diag. 0.20E+00 2.6 0.00000419 -796.1267338556 -1.12E-04 27 Broy./Diag. 0.20E+00 2.6 0.00000333 -796.1268060498 -7.22E-05 28 Broy./Diag. 0.20E+00 2.6 0.00000240 -796.1267064448 9.96E-05 29 Broy./Diag. 0.20E+00 2.6 0.00000363 -796.1266253374 8.11E-05 30 Broy./Diag. 0.20E+00 2.6 0.00000499 -796.1265527323 7.26E-05 31 Broy./Diag. 0.20E+00 2.6 0.00000751 -796.1265612052 -8.47E-06 32 Broy./Diag. 0.20E+00 2.6 0.00000246 -796.1266460372 -8.48E-05 33 Broy./Diag. 0.20E+00 2.6 0.00000324 -796.1267197871 -7.37E-05 34 Broy./Diag. 0.20E+00 2.8 0.00000198 -796.1268405815 -1.21E-04 35 Broy./Diag. 0.20E+00 2.6 0.00000213 -796.1268662761 -2.57E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000165 -796.1268612539 5.02E-06 37 Broy./Diag. 0.20E+00 2.6 0.00000209 -796.1268295567 3.17E-05 38 Broy./Diag. 0.20E+00 2.6 0.00000091 -796.1268040638 2.55E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -263.9999860933 0.0000139067 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000139062 Total charge density g-space grids: 0.0000139062 Overlap energy of the core charge distribution: 0.00000007051355 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.25189224967511 Hartree energy: 272.71343635822728 Exchange-correlation energy: -125.60811062434986 Electronic entropic energy: -0.00389446151228 Fermi energy: 0.06429939692672 Total energy: -796.12680406382117 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.069025 -0.069025 2 Au 1 11.071831 -0.071831 3 Au 1 11.071831 -0.071831 4 Au 1 11.074125 -0.074125 5 Au 1 10.955572 0.044428 6 Au 1 10.955197 0.044803 7 Au 1 10.955197 0.044803 8 Au 1 10.954916 0.045084 9 Au 1 10.973621 0.026379 10 Au 1 10.973078 0.026922 11 Au 1 10.973078 0.026922 12 Au 1 10.972418 0.027582 13 Au 1 10.973807 0.026193 14 Au 1 10.973687 0.026313 15 Au 1 10.973687 0.026313 16 Au 1 10.973575 0.026425 17 Au 1 10.953135 0.046865 18 Au 1 10.952964 0.047036 19 Au 1 10.952964 0.047036 20 Au 1 10.952825 0.047175 21 Au 1 11.073231 -0.073231 22 Au 1 11.073359 -0.073359 23 Au 1 11.073359 -0.073359 24 Au 1 11.073517 -0.073517 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 10.997 0.003 2 Au 1 11.000 10.997 0.003 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.997 0.003 5 Au 1 11.000 10.999 0.001 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.999 0.001 9 Au 1 11.000 11.003 -0.003 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 11.003 -0.003 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 10.998 0.002 18 Au 1 11.000 10.998 0.002 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.998 0.002 21 Au 1 11.000 10.998 0.002 22 Au 1 11.000 10.998 0.002 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 10.998 0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.126867456822652 -------- Informations at step = 4 ------------ Optimization Method = BFGS Total Energy = -796.1268674568 Real energy change = -0.0009591687 Predicted change in energy = -0.0009978422 Scaling factor = 0.0000000000 Step size = 0.1572821895 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 107.269 Convergence check : Max. step size = 0.1572821895 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0547076748 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0022035652 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003146132 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 5 -------------------------- Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.6 0.01467465 -796.1257413137 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.02792240 -796.1638687731 -3.81E-02 3 Broy./Diag. 0.20E+00 2.5 0.01384947 -796.1208490553 4.30E-02 4 Broy./Diag. 0.20E+00 2.5 0.00037306 -796.1339746722 -1.31E-02 5 Broy./Diag. 0.20E+00 2.5 0.00022579 -796.1318845475 2.09E-03 6 Broy./Diag. 0.20E+00 2.6 0.00019356 -796.1289963724 2.89E-03 7 Broy./Diag. 0.20E+00 2.6 0.00013290 -796.1296392392 -6.43E-04 8 Broy./Diag. 0.20E+00 2.6 0.00014758 -796.1302040237 -5.65E-04 9 Broy./Diag. 0.20E+00 2.6 0.00005772 -796.1298804333 3.24E-04 10 Broy./Diag. 0.20E+00 2.6 0.00005380 -796.1291415327 7.39E-04 11 Broy./Diag. 0.20E+00 2.6 0.00005933 -796.1285780774 5.63E-04 12 Broy./Diag. 0.20E+00 2.6 0.00003962 -796.1276485456 9.30E-04 13 Broy./Diag. 0.20E+00 2.6 0.00001913 -796.1273276815 3.21E-04 14 Broy./Diag. 0.20E+00 2.6 0.00001164 -796.1274892379 -1.62E-04 15 Broy./Diag. 0.20E+00 2.6 0.00001768 -796.1272013953 2.88E-04 16 Broy./Diag. 0.20E+00 2.8 0.00001446 -796.1272940167 -9.26E-05 17 Broy./Diag. 0.20E+00 2.9 0.00001312 -796.1270898952 2.04E-04 18 Broy./Diag. 0.20E+00 2.9 0.00000654 -796.1270938408 -3.95E-06 19 Broy./Diag. 0.20E+00 2.6 0.00000363 -796.1269985530 9.53E-05 20 Broy./Diag. 0.20E+00 2.6 0.00000278 -796.1269591160 3.94E-05 21 Broy./Diag. 0.20E+00 2.9 0.00000294 -796.1270104773 -5.14E-05 22 Broy./Diag. 0.20E+00 2.9 0.00000244 -796.1270246266 -1.41E-05 23 Broy./Diag. 0.20E+00 2.9 0.00000297 -796.1270406070 -1.60E-05 24 Broy./Diag. 0.20E+00 2.8 0.00000208 -796.1270328275 7.78E-06 25 Broy./Diag. 0.20E+00 2.9 0.00000081 -796.1270195315 1.33E-05 *** SCF run converged in 25 steps *** Electronic density on regular grids: -264.0000140215 -0.0000140215 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000140220 Total charge density g-space grids: -0.0000140220 Overlap energy of the core charge distribution: 0.00000006967653 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.24293410728603 Hartree energy: 272.71596534627412 Exchange-correlation energy: -125.60192807506208 Electronic entropic energy: -0.00386333897031 Fermi energy: 0.06435982038839 Total energy: -796.12701953145825 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064698 -0.064698 2 Au 1 11.071711 -0.071711 3 Au 1 11.071711 -0.071711 4 Au 1 11.077451 -0.077451 5 Au 1 10.956307 0.043693 6 Au 1 10.955318 0.044682 7 Au 1 10.955318 0.044682 8 Au 1 10.954621 0.045379 9 Au 1 10.974661 0.025339 10 Au 1 10.973315 0.026685 11 Au 1 10.973315 0.026685 12 Au 1 10.971690 0.028310 13 Au 1 10.974025 0.025975 14 Au 1 10.973742 0.026258 15 Au 1 10.973742 0.026258 16 Au 1 10.973483 0.026517 17 Au 1 10.953368 0.046632 18 Au 1 10.952907 0.047093 19 Au 1 10.952907 0.047093 20 Au 1 10.952531 0.047469 21 Au 1 11.072965 -0.072965 22 Au 1 11.073276 -0.073276 23 Au 1 11.073276 -0.073276 24 Au 1 11.073665 -0.073665 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 10.997 0.003 2 Au 1 11.000 10.997 0.003 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.997 0.003 5 Au 1 11.000 11.000 0.000 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.999 0.001 9 Au 1 11.000 11.004 -0.004 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 11.003 -0.003 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 10.998 0.002 18 Au 1 11.000 10.998 0.002 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.998 0.002 21 Au 1 11.000 10.998 0.002 22 Au 1 11.000 10.998 0.002 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.126976150171686 -------- Informations at step = 5 ------------ Optimization Method = BFGS Total Energy = -796.1269761502 Real energy change = -0.0001086933 Predicted change in energy = -0.0000464579 Scaling factor = 0.0000000000 Step size = 0.0361300064 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 72.467 Convergence check : Max. step size = 0.0361300064 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0061248565 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0040464051 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0006657965 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 6 -------------------------- Step is scaled; Scaling factor = 0.01212 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.6 0.17051228 -796.1311507731 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.21490604 -795.1874052055 9.44E-01 3 Broy./Diag. 0.20E+00 2.5 0.19548942 -795.8146170792 -6.27E-01 4 Broy./Diag. 0.20E+00 2.5 0.01282806 -796.6497520075 -8.35E-01 5 Broy./Diag. 0.20E+00 2.5 0.01190839 -796.4099500827 2.40E-01 6 Broy./Diag. 0.20E+00 2.6 0.00404998 -796.1765896616 2.33E-01 7 Broy./Diag. 0.20E+00 2.7 0.00263936 -796.1325963570 4.40E-02 8 Broy./Diag. 0.20E+00 2.6 0.00054393 -796.1225373306 1.01E-02 9 Broy./Diag. 0.20E+00 2.8 0.00050287 -796.1298367335 -7.30E-03 10 Broy./Diag. 0.20E+00 2.9 0.00024741 -796.1360236053 -6.19E-03 11 Broy./Diag. 0.20E+00 2.9 0.00037947 -796.1398643751 -3.84E-03 12 Broy./Diag. 0.20E+00 2.9 0.00032164 -796.1436493410 -3.78E-03 13 Broy./Diag. 0.20E+00 2.9 0.00045223 -796.1460904342 -2.44E-03 14 Broy./Diag. 0.20E+00 2.6 0.00026755 -796.1495741104 -3.48E-03 15 Broy./Diag. 0.20E+00 2.6 0.00022375 -796.1483928909 1.18E-03 16 Broy./Diag. 0.20E+00 2.6 0.00009764 -796.1509393311 -2.55E-03 17 Broy./Diag. 0.20E+00 2.6 0.00010457 -796.1522702765 -1.33E-03 18 Broy./Diag. 0.20E+00 2.6 0.00009753 -796.1536370829 -1.37E-03 19 Broy./Diag. 0.20E+00 2.6 0.00006070 -796.1550883840 -1.45E-03 20 Broy./Diag. 0.20E+00 2.6 0.00005247 -796.1554549068 -3.67E-04 21 Broy./Diag. 0.20E+00 2.6 0.00002324 -796.1552655424 1.89E-04 22 Broy./Diag. 0.20E+00 2.9 0.00002461 -796.1544554098 8.10E-04 23 Broy./Diag. 0.20E+00 2.9 0.00002395 -796.1540730804 3.82E-04 24 Broy./Diag. 0.20E+00 2.9 0.00002243 -796.1539961977 7.69E-05 25 Broy./Diag. 0.20E+00 2.8 0.00001437 -796.1540035724 -7.37E-06 26 Broy./Diag. 0.20E+00 2.6 0.00000712 -796.1542738268 -2.70E-04 27 Broy./Diag. 0.20E+00 2.6 0.00000747 -796.1544214889 -1.48E-04 28 Broy./Diag. 0.20E+00 2.6 0.00000602 -796.1546010737 -1.80E-04 29 Broy./Diag. 0.20E+00 2.6 0.00000808 -796.1546351809 -3.41E-05 30 Broy./Diag. 0.20E+00 2.8 0.00000908 -796.1546346998 4.81E-07 31 Broy./Diag. 0.20E+00 2.6 0.00000590 -796.1546286971 6.00E-06 32 Broy./Diag. 0.20E+00 2.6 0.00000515 -796.1546034156 2.53E-05 33 Broy./Diag. 0.20E+00 2.6 0.00000336 -796.1546707528 -6.73E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000295 -796.1547191655 -4.84E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000285 -796.1547866937 -6.75E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000268 -796.1547996248 -1.29E-05 37 Broy./Diag. 0.20E+00 2.6 0.00000218 -796.1548020133 -2.39E-06 38 Broy./Diag. 0.20E+00 2.8 0.00000064 -796.1548132049 -1.12E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -263.9999928210 0.0000071790 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000071785 Total charge density g-space grids: 0.0000071785 Overlap energy of the core charge distribution: 0.00000009812727 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.19537643232036 Hartree energy: 272.76074907388966 Exchange-correlation energy: -125.62746757002054 Electronic entropic energy: -0.00334359489037 Fermi energy: 0.06860087324131 Total energy: -796.15481320488709 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.982797 0.017203 2 Au 1 11.078546 -0.078546 3 Au 1 11.078540 -0.078540 4 Au 1 11.151632 -0.151632 5 Au 1 10.972583 0.027417 6 Au 1 10.945291 0.054709 7 Au 1 10.945292 0.054708 8 Au 1 10.950864 0.049136 9 Au 1 10.997782 0.002218 10 Au 1 10.973294 0.026706 11 Au 1 10.973295 0.026705 12 Au 1 10.944932 0.055068 13 Au 1 10.977783 0.022217 14 Au 1 10.973612 0.026388 15 Au 1 10.973613 0.026387 16 Au 1 10.970669 0.029331 17 Au 1 10.963443 0.036557 18 Au 1 10.952399 0.047601 19 Au 1 10.952399 0.047601 20 Au 1 10.943770 0.056230 21 Au 1 11.071397 -0.071397 22 Au 1 11.073618 -0.073618 23 Au 1 11.073618 -0.073618 24 Au 1 11.078832 -0.078832 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.008 -0.008 2 Au 1 11.000 10.993 0.007 3 Au 1 11.000 10.993 0.007 4 Au 1 11.000 11.004 -0.004 5 Au 1 11.000 11.002 -0.002 6 Au 1 11.000 10.995 0.005 7 Au 1 11.000 10.995 0.005 8 Au 1 11.000 10.991 0.009 9 Au 1 11.000 11.013 -0.013 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 10.998 0.002 13 Au 1 11.000 11.005 -0.005 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.005 -0.005 16 Au 1 11.000 10.998 0.002 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.996 0.004 21 Au 1 11.000 10.998 0.002 22 Au 1 11.000 10.998 0.002 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.154847727076913 -------- Informations at step = 6 ------------ Optimization Method = BFGS Total Energy = -796.1548477271 Real energy change = -0.0278715769 Predicted change in energy = -0.0756216982 Scaling factor = 0.0121226686 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 106.934 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0771523328 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0563925871 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0085234084 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 7 -------------------------- Step is scaled; Scaling factor = 0.00085 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.30706424 -796.1758335688 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.41727064 -795.8182401299 3.58E-01 3 Broy./Diag. 0.20E+00 2.5 0.34973524 -794.9555252319 8.63E-01 4 Broy./Diag. 0.20E+00 2.5 0.03295683 -796.9595237359 -2.00E+00 5 Broy./Diag. 0.20E+00 2.5 0.01053571 -796.8377884391 1.22E-01 6 Broy./Diag. 0.20E+00 2.6 0.01067777 -796.5425447420 2.95E-01 7 Broy./Diag. 0.20E+00 2.6 0.00478654 -796.3093287038 2.33E-01 8 Broy./Diag. 0.20E+00 2.6 0.00177137 -796.2053337284 1.04E-01 9 Broy./Diag. 0.20E+00 2.6 0.00137601 -796.2057136441 -3.80E-04 10 Broy./Diag. 0.20E+00 2.6 0.00087804 -796.2221621262 -1.64E-02 11 Broy./Diag. 0.20E+00 2.6 0.00084104 -796.2352731426 -1.31E-02 12 Broy./Diag. 0.20E+00 2.6 0.00122110 -796.2384986660 -3.23E-03 13 Broy./Diag. 0.20E+00 2.6 0.00093026 -796.2242968313 1.42E-02 14 Broy./Diag. 0.20E+00 2.6 0.00038571 -796.2042181436 2.01E-02 15 Broy./Diag. 0.20E+00 2.6 0.00030415 -796.1962873172 7.93E-03 16 Broy./Diag. 0.20E+00 2.6 0.00039714 -796.1938429386 2.44E-03 17 Broy./Diag. 0.20E+00 2.6 0.00036928 -796.2009431898 -7.10E-03 18 Broy./Diag. 0.20E+00 2.6 0.00017990 -796.2016158033 -6.73E-04 19 Broy./Diag. 0.20E+00 2.6 0.00011702 -796.2035804586 -1.96E-03 20 Broy./Diag. 0.20E+00 2.6 0.00006222 -796.2031537695 4.27E-04 21 Broy./Diag. 0.20E+00 2.6 0.00003659 -796.2012254409 1.93E-03 22 Broy./Diag. 0.20E+00 2.6 0.00008615 -796.1998741816 1.35E-03 23 Broy./Diag. 0.20E+00 2.6 0.00006761 -796.1988500986 1.02E-03 24 Broy./Diag. 0.20E+00 2.6 0.00005499 -796.1992325470 -3.82E-04 25 Broy./Diag. 0.20E+00 2.6 0.00002973 -796.1996218457 -3.89E-04 26 Broy./Diag. 0.20E+00 2.7 0.00001817 -796.1997858754 -1.64E-04 27 Broy./Diag. 0.20E+00 2.9 0.00001980 -796.1997658179 2.01E-05 28 Broy./Diag. 0.20E+00 2.9 0.00001696 -796.1993152643 4.51E-04 29 Broy./Diag. 0.20E+00 2.8 0.00002081 -796.1990261431 2.89E-04 30 Broy./Diag. 0.20E+00 2.6 0.00001733 -796.1986332979 3.93E-04 31 Broy./Diag. 0.20E+00 2.6 0.00000806 -796.1984835411 1.50E-04 32 Broy./Diag. 0.20E+00 2.6 0.00000728 -796.1985084812 -2.49E-05 33 Broy./Diag. 0.20E+00 2.6 0.00000394 -796.1985532694 -4.48E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000574 -796.1986560392 -1.03E-04 35 Broy./Diag. 0.20E+00 2.6 0.00000537 -796.1986673089 -1.13E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000375 -796.1986727333 -5.42E-06 37 Broy./Diag. 0.20E+00 2.6 0.00000339 -796.1985958069 7.69E-05 38 Broy./Diag. 0.20E+00 2.6 0.00000308 -796.1985206404 7.52E-05 39 Broy./Diag. 0.20E+00 2.6 0.00000256 -796.1984876327 3.30E-05 40 Broy./Diag. 0.20E+00 2.6 0.00000153 -796.1984844352 3.20E-06 41 Broy./Diag. 0.20E+00 2.9 0.00000200 -796.1985122088 -2.78E-05 42 Broy./Diag. 0.20E+00 2.9 0.00000114 -796.1985265849 -1.44E-05 43 Broy./Diag. 0.20E+00 2.8 0.00000077 -796.1985432739 -1.67E-05 *** SCF run converged in 43 steps *** Electronic density on regular grids: -263.9999951162 0.0000048838 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000048834 Total charge density g-space grids: 0.0000048834 Overlap energy of the core charge distribution: 0.00000021924828 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 445.05336625020129 Hartree energy: 272.85436604451746 Exchange-correlation energy: -125.62309909528770 Electronic entropic energy: -0.00304903913254 Fermi energy: 0.07297919652389 Total energy: -796.19854327391874 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.962227 0.037773 2 Au 1 11.076523 -0.076523 3 Au 1 11.076515 -0.076515 4 Au 1 11.145640 -0.145640 5 Au 1 11.001272 -0.001272 6 Au 1 10.936718 0.063282 7 Au 1 10.936718 0.063282 8 Au 1 10.958554 0.041446 9 Au 1 11.014336 -0.014336 10 Au 1 10.979039 0.020961 11 Au 1 10.979042 0.020958 12 Au 1 10.928346 0.071654 13 Au 1 10.982883 0.017117 14 Au 1 10.971491 0.028509 15 Au 1 10.971492 0.028508 16 Au 1 10.970483 0.029517 17 Au 1 10.972098 0.027902 18 Au 1 10.951719 0.048281 19 Au 1 10.951721 0.048279 20 Au 1 10.932285 0.067715 21 Au 1 11.071668 -0.071668 22 Au 1 11.074073 -0.074073 23 Au 1 11.074072 -0.074072 24 Au 1 11.081086 -0.081086 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.019 -0.019 2 Au 1 11.000 10.986 0.014 3 Au 1 11.000 10.986 0.014 4 Au 1 11.000 11.008 -0.008 5 Au 1 11.000 11.003 -0.003 6 Au 1 11.000 10.994 0.006 7 Au 1 11.000 10.994 0.006 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.018 -0.018 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 10.997 0.003 13 Au 1 11.000 11.006 -0.006 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.005 -0.005 16 Au 1 11.000 10.995 0.005 17 Au 1 11.000 11.003 -0.003 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.995 0.005 21 Au 1 11.000 10.999 0.001 22 Au 1 11.000 10.999 0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.198500007233974 -------- Informations at step = 7 ------------ Optimization Method = BFGS Total Energy = -796.1985000072 Real energy change = -0.0436522802 Predicted change in energy = -0.0647479701 Scaling factor = 0.0008540434 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 117.976 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0721816625 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0552031326 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0083264658 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 8 -------------------------- Step is scaled; Scaling factor = 0.00918 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.32338185 -796.2051325192 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.40851312 -795.7110015478 4.94E-01 3 Broy./Diag. 0.20E+00 2.5 0.33455327 -795.0693274607 6.42E-01 4 Broy./Diag. 0.20E+00 2.5 0.03212194 -796.9862617961 -1.92E+00 5 Broy./Diag. 0.20E+00 2.5 0.00984163 -796.8885862293 9.77E-02 6 Broy./Diag. 0.20E+00 2.6 0.01179046 -796.6225017677 2.66E-01 7 Broy./Diag. 0.20E+00 2.6 0.00476202 -796.3846245339 2.38E-01 8 Broy./Diag. 0.20E+00 2.6 0.00254863 -796.2563705714 1.28E-01 9 Broy./Diag. 0.20E+00 2.6 0.00166118 -796.2436985694 1.27E-02 10 Broy./Diag. 0.20E+00 2.5 0.00155819 -796.2617607264 -1.81E-02 11 Broy./Diag. 0.20E+00 2.6 0.00132001 -796.2790447760 -1.73E-02 12 Broy./Diag. 0.20E+00 2.5 0.00173632 -796.2780106446 1.03E-03 13 Broy./Diag. 0.20E+00 2.6 0.00089650 -796.2516834932 2.63E-02 14 Broy./Diag. 0.20E+00 2.5 0.00040719 -796.2297855921 2.19E-02 15 Broy./Diag. 0.20E+00 2.6 0.00028091 -796.2235294354 6.26E-03 16 Broy./Diag. 0.20E+00 2.6 0.00027814 -796.2274000076 -3.87E-03 17 Broy./Diag. 0.20E+00 2.6 0.00020098 -796.2303505843 -2.95E-03 18 Broy./Diag. 0.20E+00 2.6 0.00024951 -796.2309615645 -6.11E-04 19 Broy./Diag. 0.20E+00 2.5 0.00012738 -796.2255253715 5.44E-03 20 Broy./Diag. 0.20E+00 2.6 0.00012754 -796.2227008735 2.82E-03 21 Broy./Diag. 0.20E+00 2.6 0.00007308 -796.2220442721 6.57E-04 22 Broy./Diag. 0.20E+00 2.5 0.00005268 -796.2237934439 -1.75E-03 23 Broy./Diag. 0.20E+00 2.6 0.00006198 -796.2253089189 -1.52E-03 24 Broy./Diag. 0.20E+00 2.6 0.00005580 -796.2260684487 -7.60E-04 25 Broy./Diag. 0.20E+00 2.6 0.00002450 -796.2266780880 -6.10E-04 26 Broy./Diag. 0.20E+00 2.6 0.00001133 -796.2262478624 4.30E-04 27 Broy./Diag. 0.20E+00 2.6 0.00001035 -796.2258620906 3.86E-04 28 Broy./Diag. 0.20E+00 2.5 0.00000999 -796.2254664201 3.96E-04 29 Broy./Diag. 0.20E+00 2.5 0.00001695 -796.2253272226 1.39E-04 30 Broy./Diag. 0.20E+00 2.5 0.00001902 -796.2253636867 -3.65E-05 31 Broy./Diag. 0.20E+00 2.6 0.00001502 -796.2254578408 -9.42E-05 32 Broy./Diag. 0.20E+00 2.6 0.00000940 -796.2256218278 -1.64E-04 33 Broy./Diag. 0.20E+00 2.6 0.00000829 -796.2256753894 -5.36E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000636 -796.2256602751 1.51E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000545 -796.2255601322 1.00E-04 36 Broy./Diag. 0.20E+00 2.6 0.00000420 -796.2254631136 9.70E-05 37 Broy./Diag. 0.20E+00 2.6 0.00000322 -796.2254257039 3.74E-05 38 Broy./Diag. 0.20E+00 2.5 0.00000098 -796.2253866443 3.91E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -264.0000080049 -0.0000080049 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000080053 Total charge density g-space grids: -0.0000080053 Overlap energy of the core charge distribution: 0.00000026621738 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.90424011106592 Hartree energy: 272.92663087141227 Exchange-correlation energy: -125.57316161197819 Electronic entropic energy: -0.00296863563034 Fermi energy: 0.07561095047800 Total energy: -796.22538664431420 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.957167 0.042833 2 Au 1 11.069256 -0.069256 3 Au 1 11.069247 -0.069247 4 Au 1 11.137906 -0.137906 5 Au 1 11.026583 -0.026583 6 Au 1 10.932538 0.067462 7 Au 1 10.932540 0.067460 8 Au 1 10.956638 0.043362 9 Au 1 11.022004 -0.022004 10 Au 1 10.983043 0.016957 11 Au 1 10.983048 0.016952 12 Au 1 10.927030 0.072970 13 Au 1 10.987597 0.012403 14 Au 1 10.969528 0.030472 15 Au 1 10.969528 0.030472 16 Au 1 10.971248 0.028752 17 Au 1 10.976657 0.023343 18 Au 1 10.951086 0.048914 19 Au 1 10.951088 0.048912 20 Au 1 10.924597 0.075403 21 Au 1 11.071494 -0.071494 22 Au 1 11.074160 -0.074160 23 Au 1 11.074160 -0.074160 24 Au 1 11.081858 -0.081858 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.023 -0.023 2 Au 1 11.000 10.980 0.020 3 Au 1 11.000 10.980 0.020 4 Au 1 11.000 11.010 -0.010 5 Au 1 11.000 11.005 -0.005 6 Au 1 11.000 10.996 0.004 7 Au 1 11.000 10.996 0.004 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.020 -0.020 10 Au 1 11.000 11.002 -0.002 11 Au 1 11.000 11.002 -0.002 12 Au 1 11.000 10.997 0.003 13 Au 1 11.000 11.008 -0.008 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 10.995 0.005 17 Au 1 11.000 11.004 -0.004 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.994 0.006 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.000 0.000 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.225380923611397 -------- Informations at step = 8 ------------ Optimization Method = BFGS Total Energy = -796.2253809236 Real energy change = -0.0268809164 Predicted change in energy = -0.0298874406 Scaling factor = 0.0091825521 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 103.042 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0670155077 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0429354464 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0070868550 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 9 -------------------------- Step is scaled; Scaling factor = 0.24766 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.20832994 -796.2331441729 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.26461318 -796.5518602549 -3.19E-01 3 Broy./Diag. 0.20E+00 2.5 0.18824700 -795.4309472296 1.12E+00 4 Broy./Diag. 0.20E+00 2.5 0.02876608 -796.8253597497 -1.39E+00 5 Broy./Diag. 0.20E+00 2.5 0.00964026 -796.7317572298 9.36E-02 6 Broy./Diag. 0.20E+00 2.6 0.01320670 -796.5235650024 2.08E-01 7 Broy./Diag. 0.20E+00 2.7 0.00308181 -796.3415626370 1.82E-01 8 Broy./Diag. 0.20E+00 2.9 0.00172429 -796.2681337148 7.34E-02 9 Broy./Diag. 0.20E+00 2.9 0.00151294 -796.2723285516 -4.19E-03 10 Broy./Diag. 0.20E+00 2.6 0.00140927 -796.2924863060 -2.02E-02 11 Broy./Diag. 0.20E+00 2.6 0.00151657 -796.3031693485 -1.07E-02 12 Broy./Diag. 0.20E+00 2.6 0.00119122 -796.2895090654 1.37E-02 13 Broy./Diag. 0.20E+00 2.6 0.00071324 -796.2626987050 2.68E-02 14 Broy./Diag. 0.20E+00 2.6 0.00035819 -796.2460482631 1.67E-02 15 Broy./Diag. 0.20E+00 2.6 0.00036009 -796.2443617824 1.69E-03 16 Broy./Diag. 0.20E+00 2.6 0.00023105 -796.2512131168 -6.85E-03 17 Broy./Diag. 0.20E+00 2.6 0.00023714 -796.2532089869 -2.00E-03 18 Broy./Diag. 0.20E+00 2.6 0.00014747 -796.2518173953 1.39E-03 19 Broy./Diag. 0.20E+00 2.6 0.00013032 -796.2466088581 5.21E-03 20 Broy./Diag. 0.20E+00 2.6 0.00008189 -796.2442286277 2.38E-03 21 Broy./Diag. 0.20E+00 2.6 0.00009086 -796.2452908250 -1.06E-03 22 Broy./Diag. 0.20E+00 2.6 0.00005309 -796.2474259985 -2.14E-03 23 Broy./Diag. 0.20E+00 2.6 0.00002770 -796.2484446342 -1.02E-03 24 Broy./Diag. 0.20E+00 2.6 0.00002943 -796.2488342474 -3.90E-04 25 Broy./Diag. 0.20E+00 2.6 0.00001410 -796.2482863903 5.48E-04 26 Broy./Diag. 0.20E+00 2.6 0.00001238 -796.2479567560 3.30E-04 27 Broy./Diag. 0.20E+00 2.6 0.00001177 -796.2479948654 -3.81E-05 28 Broy./Diag. 0.20E+00 2.6 0.00001681 -796.2484201570 -4.25E-04 29 Broy./Diag. 0.20E+00 2.6 0.00001170 -796.2487447785 -3.25E-04 30 Broy./Diag. 0.20E+00 2.6 0.00001457 -796.2488702068 -1.25E-04 31 Broy./Diag. 0.20E+00 2.6 0.00001061 -796.2488000118 7.02E-05 32 Broy./Diag. 0.20E+00 2.6 0.00000995 -796.2486150364 1.85E-04 33 Broy./Diag. 0.20E+00 2.6 0.00000884 -796.2485277120 8.73E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000674 -796.2485634973 -3.58E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000521 -796.2487311222 -1.68E-04 36 Broy./Diag. 0.20E+00 2.6 0.00000583 -796.2487932474 -6.21E-05 37 Broy./Diag. 0.20E+00 2.6 0.00000433 -796.2488647283 -7.15E-05 38 Broy./Diag. 0.20E+00 2.6 0.00000438 -796.2488700825 -5.35E-06 39 Broy./Diag. 0.20E+00 2.6 0.00000618 -796.2488008767 6.92E-05 40 Broy./Diag. 0.20E+00 2.6 0.00000428 -796.2487539266 4.70E-05 41 Broy./Diag. 0.20E+00 2.6 0.00000153 -796.2487433677 1.06E-05 42 Broy./Diag. 0.20E+00 2.6 0.00000121 -796.2487633661 -2.00E-05 43 Broy./Diag. 0.20E+00 2.6 0.00000111 -796.2487819328 -1.86E-05 44 Broy./Diag. 0.20E+00 2.6 0.00000132 -796.2488073016 -2.54E-05 45 Broy./Diag. 0.20E+00 2.5 0.00000063 -796.2488216493 -1.43E-05 *** SCF run converged in 45 steps *** Electronic density on regular grids: -263.9999997599 0.0000002401 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002396 Total charge density g-space grids: 0.0000002396 Overlap energy of the core charge distribution: 0.00000033840945 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.79145136199679 Hartree energy: 272.98245572218673 Exchange-correlation energy: -125.53977831329198 Electronic entropic energy: -0.00282311366846 Fermi energy: 0.07793247132747 Total energy: -796.24882164927874 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.958765 0.041235 2 Au 1 11.055761 -0.055761 3 Au 1 11.055751 -0.055751 4 Au 1 11.138153 -0.138153 5 Au 1 11.050788 -0.050788 6 Au 1 10.925438 0.074562 7 Au 1 10.925441 0.074559 8 Au 1 10.955884 0.044116 9 Au 1 11.023813 -0.023813 10 Au 1 10.990059 0.009941 11 Au 1 10.990065 0.009935 12 Au 1 10.929196 0.070804 13 Au 1 10.994308 0.005692 14 Au 1 10.968012 0.031988 15 Au 1 10.968013 0.031987 16 Au 1 10.971926 0.028074 17 Au 1 10.983133 0.016867 18 Au 1 10.949595 0.050405 19 Au 1 10.949598 0.050402 20 Au 1 10.914778 0.085222 21 Au 1 11.070546 -0.070546 22 Au 1 11.073910 -0.073910 23 Au 1 11.073909 -0.073909 24 Au 1 11.083156 -0.083156 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.029 -0.029 2 Au 1 11.000 10.975 0.025 3 Au 1 11.000 10.975 0.025 4 Au 1 11.000 11.014 -0.014 5 Au 1 11.000 11.005 -0.005 6 Au 1 11.000 10.997 0.003 7 Au 1 11.000 10.997 0.003 8 Au 1 11.000 10.982 0.018 9 Au 1 11.000 11.022 -0.022 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.001 -0.001 12 Au 1 11.000 10.998 0.002 13 Au 1 11.000 11.009 -0.009 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 11.003 -0.003 16 Au 1 11.000 10.996 0.004 17 Au 1 11.000 11.005 -0.005 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 11.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.248829265495147 -------- Informations at step = 9 ------------ Optimization Method = BFGS Total Energy = -796.2488292655 Real energy change = -0.0234483419 Predicted change in energy = -0.0236875030 Scaling factor = 0.2476551704 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 122.550 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0676082688 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0276585776 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0053387819 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 10 -------------------------- Step is scaled; Scaling factor = 0.15792 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.21451349 -796.2474051999 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.24342535 -796.3568326127 -1.09E-01 3 Broy./Diag. 0.20E+00 2.5 0.16499824 -795.5521097250 8.05E-01 4 Broy./Diag. 0.20E+00 2.5 0.02415577 -796.7333078669 -1.18E+00 5 Broy./Diag. 0.20E+00 2.5 0.01001651 -796.6633439350 7.00E-02 6 Broy./Diag. 0.20E+00 2.5 0.01102324 -796.5026234124 1.61E-01 7 Broy./Diag. 0.20E+00 2.6 0.00371793 -796.3624737365 1.40E-01 8 Broy./Diag. 0.20E+00 2.6 0.00164126 -796.2913531885 7.11E-02 9 Broy./Diag. 0.20E+00 2.6 0.00138035 -796.2924422153 -1.09E-03 10 Broy./Diag. 0.20E+00 2.6 0.00103424 -796.3038333822 -1.14E-02 11 Broy./Diag. 0.20E+00 2.6 0.00122732 -796.3127226794 -8.89E-03 12 Broy./Diag. 0.20E+00 2.6 0.00120399 -796.3031061696 9.62E-03 13 Broy./Diag. 0.20E+00 2.6 0.00075296 -796.2805768937 2.25E-02 14 Broy./Diag. 0.20E+00 2.6 0.00032456 -796.2653793394 1.52E-02 15 Broy./Diag. 0.20E+00 2.6 0.00027464 -796.2633516884 2.03E-03 16 Broy./Diag. 0.20E+00 2.6 0.00017945 -796.2672609717 -3.91E-03 17 Broy./Diag. 0.20E+00 2.6 0.00013930 -796.2689538532 -1.69E-03 18 Broy./Diag. 0.20E+00 2.6 0.00017615 -796.2678822395 1.07E-03 19 Broy./Diag. 0.20E+00 2.6 0.00007901 -796.2632994248 4.58E-03 20 Broy./Diag. 0.20E+00 2.6 0.00011033 -796.2611514021 2.15E-03 21 Broy./Diag. 0.20E+00 2.5 0.00007635 -796.2616100659 -4.59E-04 22 Broy./Diag. 0.20E+00 2.6 0.00003099 -796.2635432436 -1.93E-03 23 Broy./Diag. 0.20E+00 2.6 0.00002995 -796.2646553934 -1.11E-03 24 Broy./Diag. 0.20E+00 2.6 0.00002211 -796.2651020144 -4.47E-04 25 Broy./Diag. 0.20E+00 2.6 0.00002065 -796.2646740692 4.28E-04 26 Broy./Diag. 0.20E+00 2.6 0.00001035 -796.2643762399 2.98E-04 27 Broy./Diag. 0.20E+00 2.5 0.00001101 -796.2644189571 -4.27E-05 28 Broy./Diag. 0.20E+00 2.6 0.00001112 -796.2647586674 -3.40E-04 29 Broy./Diag. 0.20E+00 2.6 0.00000785 -796.2651408704 -3.82E-04 30 Broy./Diag. 0.20E+00 2.5 0.00001579 -796.2651878934 -4.70E-05 31 Broy./Diag. 0.20E+00 2.6 0.00000950 -796.2650894084 9.85E-05 32 Broy./Diag. 0.20E+00 2.5 0.00000684 -796.2649860222 1.03E-04 33 Broy./Diag. 0.20E+00 2.6 0.00000974 -796.2648961826 8.98E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000496 -796.2649717725 -7.56E-05 35 Broy./Diag. 0.20E+00 2.5 0.00000310 -796.2650929606 -1.21E-04 36 Broy./Diag. 0.20E+00 2.5 0.00000330 -796.2651792162 -8.63E-05 37 Broy./Diag. 0.20E+00 2.5 0.00000209 -796.2651932347 -1.40E-05 38 Broy./Diag. 0.20E+00 2.5 0.00000390 -796.2651450554 4.82E-05 39 Broy./Diag. 0.20E+00 2.6 0.00000392 -796.2650935765 5.15E-05 40 Broy./Diag. 0.20E+00 2.6 0.00000352 -796.2650964840 -2.91E-06 41 Broy./Diag. 0.20E+00 2.6 0.00000338 -796.2651463737 -4.99E-05 42 Broy./Diag. 0.20E+00 2.6 0.00000326 -796.2652004929 -5.41E-05 43 Broy./Diag. 0.20E+00 2.5 0.00000190 -796.2652262569 -2.58E-05 44 Broy./Diag. 0.20E+00 2.6 0.00000204 -796.2652093047 1.70E-05 45 Broy./Diag. 0.20E+00 2.6 0.00000217 -796.2651815291 2.78E-05 46 Broy./Diag. 0.20E+00 2.6 0.00000088 -796.2651570561 2.45E-05 *** SCF run converged in 46 steps *** Electronic density on regular grids: -264.0000008940 -0.0000008940 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000008945 Total charge density g-space grids: -0.0000008945 Overlap energy of the core charge distribution: 0.00000030759756 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.64706690046523 Hartree energy: 273.04219482237966 Exchange-correlation energy: -125.47155645895126 Electronic entropic energy: -0.00273498011806 Fermi energy: 0.07985026166330 Total energy: -796.26515705607505 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.961188 0.038812 2 Au 1 11.041899 -0.041899 3 Au 1 11.041887 -0.041887 4 Au 1 11.138548 -0.138548 5 Au 1 11.069084 -0.069084 6 Au 1 10.928688 0.071312 7 Au 1 10.928692 0.071308 8 Au 1 10.945223 0.054777 9 Au 1 11.033380 -0.033380 10 Au 1 10.986890 0.013110 11 Au 1 10.986896 0.013104 12 Au 1 10.936882 0.063118 13 Au 1 10.998771 0.001229 14 Au 1 10.968307 0.031693 15 Au 1 10.968307 0.031693 16 Au 1 10.970839 0.029161 17 Au 1 10.986365 0.013635 18 Au 1 10.948266 0.051734 19 Au 1 10.948271 0.051729 20 Au 1 10.911514 0.088486 21 Au 1 11.069785 -0.069785 22 Au 1 11.073699 -0.073699 23 Au 1 11.073698 -0.073698 24 Au 1 11.082920 -0.082920 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.030 -0.030 2 Au 1 11.000 10.971 0.029 3 Au 1 11.000 10.971 0.029 4 Au 1 11.000 11.016 -0.016 5 Au 1 11.000 11.006 -0.006 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.024 -0.024 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.001 -0.001 12 Au 1 11.000 10.997 0.003 13 Au 1 11.000 11.010 -0.010 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 11.002 -0.002 16 Au 1 11.000 10.998 0.002 17 Au 1 11.000 11.004 -0.004 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.992 0.008 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 11.000 0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.265157046674744 -------- Informations at step = 10 ------------ Optimization Method = BFGS Total Energy = -796.2651570467 Real energy change = -0.0163277812 Predicted change in energy = -0.0164037276 Scaling factor = 0.1579222721 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 123.316 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0839950942 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0285469891 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0055117548 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 11 -------------------------- Step is scaled; Scaling factor = 0.09318 Number of electrons: 264 Number of occupied orbitals: 138 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.20483620 -796.2695806068 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.25160039 -796.4600911383 -1.91E-01 3 Broy./Diag. 0.20E+00 2.5 0.13252328 -795.8723760527 5.88E-01 4 Broy./Diag. 0.20E+00 2.5 0.02505750 -796.7661373373 -8.94E-01 5 Broy./Diag. 0.20E+00 2.8 0.01459429 -796.7162077434 4.99E-02 6 Broy./Diag. 0.20E+00 2.6 0.00996635 -796.5467106091 1.69E-01 7 Broy./Diag. 0.20E+00 2.8 0.00582995 -796.3858872582 1.61E-01 8 Broy./Diag. 0.20E+00 2.6 0.00159786 -796.3103785547 7.55E-02 9 Broy./Diag. 0.20E+00 2.5 0.00142320 -796.3144121193 -4.03E-03 10 Broy./Diag. 0.20E+00 2.5 0.00129571 -796.3272002447 -1.28E-02 11 Broy./Diag. 0.20E+00 2.6 0.00117799 -796.3357681127 -8.57E-03 12 Broy./Diag. 0.20E+00 2.6 0.00157531 -796.3305629462 5.21E-03 13 Broy./Diag. 0.20E+00 2.6 0.00144320 -796.3111869192 1.94E-02 14 Broy./Diag. 0.20E+00 2.6 0.00024738 -796.2860987884 2.51E-02 15 Broy./Diag. 0.20E+00 2.7 0.00041702 -796.2818525923 4.25E-03 16 Broy./Diag. 0.20E+00 2.9 0.00031681 -796.2772438233 4.61E-03 17 Broy./Diag. 0.20E+00 2.8 0.00019170 -796.2836244964 -6.38E-03 18 Broy./Diag. 0.20E+00 2.6 0.00011927 -796.2884316440 -4.81E-03 19 Broy./Diag. 0.20E+00 2.6 0.00013969 -796.2906665983 -2.23E-03 20 Broy./Diag. 0.20E+00 2.5 0.00009569 -796.2892296878 1.44E-03 21 Broy./Diag. 0.20E+00 2.6 0.00005113 -796.2862766604 2.95E-03 22 Broy./Diag. 0.20E+00 2.5 0.00005785 -796.2851234505 1.15E-03 23 Broy./Diag. 0.20E+00 2.5 0.00003864 -796.2842516714 8.72E-04 24 Broy./Diag. 0.20E+00 2.6 0.00001931 -796.2843834351 -1.32E-04 25 Broy./Diag. 0.20E+00 2.6 0.00001237 -796.2848164014 -4.33E-04 26 Broy./Diag. 0.20E+00 2.6 0.00001196 -796.2851069681 -2.91E-04 27 Broy./Diag. 0.20E+00 2.6 0.00000824 -796.2852294826 -1.23E-04 28 Broy./Diag. 0.20E+00 2.7 0.00000986 -796.2851258140 1.04E-04 29 Broy./Diag. 0.20E+00 2.9 0.00000993 -796.2850093117 1.17E-04 30 Broy./Diag. 0.20E+00 2.9 0.00001320 -796.2848094688 2.00E-04 31 Broy./Diag. 0.20E+00 2.8 0.00000996 -796.2846810115 1.28E-04 32 Broy./Diag. 0.20E+00 2.9 0.00001010 -796.2847122218 -3.12E-05 33 Broy./Diag. 0.20E+00 2.9 0.00000682 -796.2847469402 -3.47E-05 34 Broy./Diag. 0.20E+00 2.9 0.00000375 -796.2847822088 -3.53E-05 35 Broy./Diag. 0.20E+00 2.8 0.00000456 -796.2847824859 -2.77E-07 36 Broy./Diag. 0.20E+00 2.9 0.00000225 -796.2847506082 3.19E-05 37 Broy./Diag. 0.20E+00 2.9 0.00000189 -796.2847137081 3.69E-05 38 Broy./Diag. 0.20E+00 2.8 0.00000084 -796.2846821104 3.16E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -264.0000045142 -0.0000045142 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000045147 Total charge density g-space grids: -0.0000045147 Overlap energy of the core charge distribution: 0.00000036500752 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.52290929693186 Hartree energy: 273.10159632661879 Exchange-correlation energy: -125.42655816945562 Electronic entropic energy: -0.00250228497362 Fermi energy: 0.08173421181115 Total energy: -796.28468211036704 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.972498 0.027502 2 Au 1 11.024309 -0.024309 3 Au 1 11.024299 -0.024299 4 Au 1 11.140103 -0.140103 5 Au 1 11.083829 -0.083829 6 Au 1 10.931542 0.068458 7 Au 1 10.931550 0.068450 8 Au 1 10.932962 0.067038 9 Au 1 11.044626 -0.044626 10 Au 1 10.985661 0.014339 11 Au 1 10.985667 0.014333 12 Au 1 10.941930 0.058070 13 Au 1 11.003240 -0.003240 14 Au 1 10.968031 0.031969 15 Au 1 10.968031 0.031969 16 Au 1 10.972347 0.027653 17 Au 1 10.991206 0.008794 18 Au 1 10.946975 0.053025 19 Au 1 10.946981 0.053019 20 Au 1 10.906565 0.093435 21 Au 1 11.068533 -0.068533 22 Au 1 11.073260 -0.073260 23 Au 1 11.073259 -0.073259 24 Au 1 11.082596 -0.082596 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.037 -0.037 2 Au 1 11.000 10.966 0.034 3 Au 1 11.000 10.966 0.034 4 Au 1 11.000 11.021 -0.021 5 Au 1 11.000 11.006 -0.006 6 Au 1 11.000 11.000 0.000 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.972 0.028 9 Au 1 11.000 11.027 -0.027 10 Au 1 11.000 11.000 -0.000 11 Au 1 11.000 11.000 -0.000 12 Au 1 11.000 10.997 0.003 13 Au 1 11.000 11.012 -0.012 14 Au 1 11.000 11.001 -0.001 15 Au 1 11.000 11.001 -0.001 16 Au 1 11.000 11.000 -0.000 17 Au 1 11.000 11.005 -0.005 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.990 0.010 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.284661245112261 -------- Informations at step = 11 ------------ Optimization Method = BFGS Total Energy = -796.2846612451 Real energy change = -0.0195041984 Predicted change in energy = -0.0193072588 Scaling factor = 0.0931796450 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 107.088 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0826392902 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0371197580 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0054939277 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 12 -------------------------- Step is scaled; Scaling factor = 0.03727 Number of electrons: 264 Number of occupied orbitals: 138 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.6 0.20983175 -796.2884571797 -7.96E+02 2 Broy./Diag. 0.20E+00 2.4 0.25281890 -796.3485842822 -6.01E-02 3 Broy./Diag. 0.20E+00 2.4 0.21236362 -796.1733416927 1.75E-01 4 Broy./Diag. 0.20E+00 2.5 0.02673732 -796.6165626742 -4.43E-01 5 Broy./Diag. 0.20E+00 2.5 0.01725392 -796.6505367020 -3.40E-02 6 Broy./Diag. 0.20E+00 2.6 0.01181492 -796.5309582097 1.20E-01 7 Broy./Diag. 0.20E+00 2.6 0.00617310 -796.3892680863 1.42E-01 8 Broy./Diag. 0.20E+00 2.6 0.00184110 -796.3358369468 5.34E-02 9 Broy./Diag. 0.20E+00 2.6 0.00222736 -796.3357378323 9.91E-05 10 Broy./Diag. 0.20E+00 2.6 0.00117531 -796.3370273241 -1.29E-03 11 Broy./Diag. 0.20E+00 2.6 0.00128948 -796.3483068840 -1.13E-02 12 Broy./Diag. 0.20E+00 2.6 0.00098670 -796.3482384466 6.84E-05 13 Broy./Diag. 0.20E+00 2.6 0.00172557 -796.3413730200 6.87E-03 14 Broy./Diag. 0.20E+00 2.6 0.00059804 -796.3154126495 2.60E-02 15 Broy./Diag. 0.20E+00 2.6 0.00051488 -796.3053560907 1.01E-02 16 Broy./Diag. 0.20E+00 2.6 0.00028170 -796.2984345011 6.92E-03 17 Broy./Diag. 0.20E+00 2.6 0.00018667 -796.3004732686 -2.04E-03 18 Broy./Diag. 0.20E+00 2.7 0.00013636 -796.3034353432 -2.96E-03 19 Broy./Diag. 0.20E+00 2.9 0.00021339 -796.3060321003 -2.60E-03 20 Broy./Diag. 0.20E+00 2.8 0.00011667 -796.3072555963 -1.22E-03 21 Broy./Diag. 0.20E+00 2.8 0.00007657 -796.3059507424 1.30E-03 22 Broy./Diag. 0.20E+00 2.6 0.00006676 -796.3045095795 1.44E-03 23 Broy./Diag. 0.20E+00 2.8 0.00002997 -796.3032425926 1.27E-03 24 Broy./Diag. 0.20E+00 2.8 0.00001988 -796.3028087662 4.34E-04 25 Broy./Diag. 0.20E+00 2.6 0.00002848 -796.3030947349 -2.86E-04 26 Broy./Diag. 0.20E+00 2.5 0.00001585 -796.3033436142 -2.49E-04 27 Broy./Diag. 0.20E+00 2.6 0.00001579 -796.3035921830 -2.49E-04 28 Broy./Diag. 0.20E+00 2.5 0.00001974 -796.3036434080 -5.12E-05 29 Broy./Diag. 0.20E+00 2.6 0.00002033 -796.3035325600 1.11E-04 30 Broy./Diag. 0.20E+00 2.5 0.00002923 -796.3032645502 2.68E-04 31 Broy./Diag. 0.20E+00 2.5 0.00001704 -796.3029026616 3.62E-04 32 Broy./Diag. 0.20E+00 2.6 0.00001244 -796.3027927673 1.10E-04 33 Broy./Diag. 0.20E+00 2.6 0.00000517 -796.3027775226 1.52E-05 34 Broy./Diag. 0.20E+00 2.5 0.00000401 -796.3028578888 -8.04E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000319 -796.3029031529 -4.53E-05 36 Broy./Diag. 0.20E+00 2.5 0.00000157 -796.3029111390 -7.99E-06 37 Broy./Diag. 0.20E+00 2.5 0.00000107 -796.3028944090 1.67E-05 38 Broy./Diag. 0.20E+00 2.5 0.00000066 -796.3028639099 3.05E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -264.0000043628 -0.0000043628 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000043632 Total charge density g-space grids: -0.0000043632 Overlap energy of the core charge distribution: 0.00000038767087 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.40465922854969 Hartree energy: 273.15342820432346 Exchange-correlation energy: -125.37874145835202 Electronic entropic energy: -0.00208263501906 Fermi energy: 0.08325629062843 Total energy: -796.30286390990443 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.984799 0.015201 2 Au 1 11.012519 -0.012519 3 Au 1 11.012514 -0.012514 4 Au 1 11.135881 -0.135881 5 Au 1 11.090609 -0.090609 6 Au 1 10.937145 0.062855 7 Au 1 10.937155 0.062845 8 Au 1 10.916279 0.083721 9 Au 1 11.062962 -0.062962 10 Au 1 10.980634 0.019366 11 Au 1 10.980637 0.019363 12 Au 1 10.947223 0.052777 13 Au 1 11.005493 -0.005493 14 Au 1 10.966905 0.033095 15 Au 1 10.966903 0.033097 16 Au 1 10.975922 0.024078 17 Au 1 10.995264 0.004736 18 Au 1 10.946458 0.053542 19 Au 1 10.946467 0.053533 20 Au 1 10.904796 0.095204 21 Au 1 11.067360 -0.067360 22 Au 1 11.072502 -0.072502 23 Au 1 11.072501 -0.072501 24 Au 1 11.081073 -0.081073 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.046 -0.046 2 Au 1 11.000 10.962 0.038 3 Au 1 11.000 10.962 0.038 4 Au 1 11.000 11.024 -0.024 5 Au 1 11.000 11.005 -0.005 6 Au 1 11.000 11.000 0.000 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.965 0.035 9 Au 1 11.000 11.030 -0.030 10 Au 1 11.000 11.000 -0.000 11 Au 1 11.000 11.000 -0.000 12 Au 1 11.000 10.996 0.004 13 Au 1 11.000 11.016 -0.016 14 Au 1 11.000 10.999 0.001 15 Au 1 11.000 10.999 0.001 16 Au 1 11.000 11.002 -0.002 17 Au 1 11.000 11.004 -0.004 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.998 0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.302829057299277 -------- Informations at step = 12 ------------ Optimization Method = BFGS Total Energy = -796.3028290573 Real energy change = -0.0181678122 Predicted change in energy = -0.0187137404 Scaling factor = 0.0372652973 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 104.240 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0877174546 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0367491324 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0052091709 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 13 -------------------------- Step is scaled; Scaling factor = 0.09544 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.21211161 -796.3053318534 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.35160031 -796.2337938692 7.15E-02 3 Broy./Diag. 0.20E+00 2.7 0.28160208 -796.4746000332 -2.41E-01 4 Broy./Diag. 0.20E+00 2.7 0.03165235 -796.4704560824 4.14E-03 5 Broy./Diag. 0.20E+00 2.5 0.01737365 -796.5895556032 -1.19E-01 6 Broy./Diag. 0.20E+00 2.6 0.01179021 -796.5188312275 7.07E-02 7 Broy./Diag. 0.20E+00 2.6 0.00620759 -796.3946101430 1.24E-01 8 Broy./Diag. 0.20E+00 2.5 0.00215149 -796.3612869212 3.33E-02 9 Broy./Diag. 0.20E+00 2.5 0.00322251 -796.3531409699 8.15E-03 10 Broy./Diag. 0.20E+00 2.7 0.00105434 -796.3491765263 3.96E-03 11 Broy./Diag. 0.20E+00 2.9 0.00171491 -796.3615643906 -1.24E-02 12 Broy./Diag. 0.20E+00 2.9 0.00098529 -796.3609628117 6.02E-04 13 Broy./Diag. 0.20E+00 2.7 0.00180173 -796.3566445030 4.32E-03 14 Broy./Diag. 0.20E+00 2.6 0.00067327 -796.3345600347 2.21E-02 15 Broy./Diag. 0.20E+00 2.6 0.00058928 -796.3251400462 9.42E-03 16 Broy./Diag. 0.20E+00 2.5 0.00039528 -796.3169653817 8.17E-03 17 Broy./Diag. 0.20E+00 2.7 0.00023951 -796.3167530315 2.12E-04 18 Broy./Diag. 0.20E+00 2.9 0.00012657 -796.3181877383 -1.43E-03 19 Broy./Diag. 0.20E+00 2.6 0.00022251 -796.3205867188 -2.40E-03 20 Broy./Diag. 0.20E+00 2.5 0.00014163 -796.3226500484 -2.06E-03 21 Broy./Diag. 0.20E+00 2.9 0.00008915 -796.3219207634 7.29E-04 22 Broy./Diag. 0.20E+00 2.9 0.00012269 -796.3206576114 1.26E-03 23 Broy./Diag. 0.20E+00 2.9 0.00003892 -796.3194280719 1.23E-03 24 Broy./Diag. 0.20E+00 2.8 0.00002453 -796.3188160299 6.12E-04 25 Broy./Diag. 0.20E+00 2.9 0.00003175 -796.3189733327 -1.57E-04 26 Broy./Diag. 0.20E+00 2.9 0.00001651 -796.3191560072 -1.83E-04 27 Broy./Diag. 0.20E+00 2.9 0.00001609 -796.3194569745 -3.01E-04 28 Broy./Diag. 0.20E+00 2.9 0.00002220 -796.3195616787 -1.05E-04 29 Broy./Diag. 0.20E+00 2.9 0.00002311 -796.3194790444 8.26E-05 30 Broy./Diag. 0.20E+00 2.6 0.00003273 -796.3192149183 2.64E-04 31 Broy./Diag. 0.20E+00 2.5 0.00001687 -796.3188133279 4.02E-04 32 Broy./Diag. 0.20E+00 2.5 0.00001134 -796.3186698263 1.44E-04 33 Broy./Diag. 0.20E+00 2.5 0.00000523 -796.3186337890 3.60E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000387 -796.3187148525 -8.11E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000440 -796.3187713949 -5.65E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000178 -796.3187921700 -2.08E-05 37 Broy./Diag. 0.20E+00 2.6 0.00000120 -796.3187851320 7.04E-06 38 Broy./Diag. 0.20E+00 2.5 0.00000050 -796.3187600200 2.51E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -264.0000047369 -0.0000047369 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000047373 Total charge density g-space grids: -0.0000047373 Overlap energy of the core charge distribution: 0.00000038732212 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.30913201841611 Hartree energy: 273.18701163834322 Exchange-correlation energy: -125.33320182997272 Electronic entropic energy: -0.00157459469702 Fermi energy: 0.08476559618116 Total energy: -796.31876001995840 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 10.995132 0.004868 2 Au 1 11.007055 -0.007055 3 Au 1 11.007057 -0.007057 4 Au 1 11.126666 -0.126666 5 Au 1 11.092052 -0.092052 6 Au 1 10.942564 0.057436 7 Au 1 10.942578 0.057422 8 Au 1 10.898239 0.101761 9 Au 1 11.083888 -0.083888 10 Au 1 10.975718 0.024282 11 Au 1 10.975715 0.024285 12 Au 1 10.952251 0.047749 13 Au 1 11.006640 -0.006640 14 Au 1 10.964735 0.035265 15 Au 1 10.964732 0.035268 16 Au 1 10.981077 0.018923 17 Au 1 10.998566 0.001434 18 Au 1 10.946156 0.053844 19 Au 1 10.946167 0.053833 20 Au 1 10.904438 0.095562 21 Au 1 11.066386 -0.066386 22 Au 1 11.071389 -0.071389 23 Au 1 11.071388 -0.071388 24 Au 1 11.079411 -0.079411 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.057 -0.057 2 Au 1 11.000 10.958 0.042 3 Au 1 11.000 10.958 0.042 4 Au 1 11.000 11.026 -0.026 5 Au 1 11.000 11.004 -0.004 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.963 0.037 9 Au 1 11.000 11.033 -0.033 10 Au 1 11.000 11.000 -0.000 11 Au 1 11.000 11.000 -0.000 12 Au 1 11.000 10.995 0.005 13 Au 1 11.000 11.020 -0.020 14 Au 1 11.000 10.997 0.003 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.002 -0.002 17 Au 1 11.000 11.005 -0.005 18 Au 1 11.000 10.997 0.003 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.004 -0.004 23 Au 1 11.000 11.004 -0.004 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.318721656995763 -------- Informations at step = 13 ------------ Optimization Method = BFGS Total Energy = -796.3187216570 Real energy change = -0.0158925997 Predicted change in energy = -0.0164217178 Scaling factor = 0.0954444428 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 107.434 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0923003041 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0302972922 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0045099532 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 14 -------------------------- Step is scaled; Scaling factor = 0.16216 Number of electrons: 264 Number of occupied orbitals: 140 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.21697742 -796.3195642648 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.46835844 -796.1402470660 1.79E-01 3 Broy./Diag. 0.20E+00 2.5 0.40591126 -796.6119259128 -4.72E-01 4 Broy./Diag. 0.20E+00 2.5 0.03659887 -796.4134445547 1.98E-01 5 Broy./Diag. 0.20E+00 2.5 0.01626861 -796.5683919936 -1.55E-01 6 Broy./Diag. 0.20E+00 2.7 0.01569395 -796.5167323981 5.17E-02 7 Broy./Diag. 0.20E+00 2.9 0.00667579 -796.4038423720 1.13E-01 8 Broy./Diag. 0.20E+00 2.9 0.00258868 -796.3822909799 2.16E-02 9 Broy./Diag. 0.20E+00 2.7 0.00381405 -796.3669591212 1.53E-02 10 Broy./Diag. 0.20E+00 2.5 0.00141726 -796.3591603884 7.80E-03 11 Broy./Diag. 0.20E+00 2.5 0.00200196 -796.3726046403 -1.34E-02 12 Broy./Diag. 0.20E+00 2.5 0.00098239 -796.3705439551 2.06E-03 13 Broy./Diag. 0.20E+00 2.7 0.00214600 -796.3692575819 1.29E-03 14 Broy./Diag. 0.20E+00 2.6 0.00069731 -796.3503015928 1.90E-02 15 Broy./Diag. 0.20E+00 2.6 0.00069466 -796.3425457681 7.76E-03 16 Broy./Diag. 0.20E+00 2.6 0.00066914 -796.3332234062 9.32E-03 17 Broy./Diag. 0.20E+00 2.6 0.00030067 -796.3299409766 3.28E-03 18 Broy./Diag. 0.20E+00 2.7 0.00010617 -796.3302332093 -2.92E-04 19 Broy./Diag. 0.20E+00 2.8 0.00028343 -796.3324773743 -2.24E-03 20 Broy./Diag. 0.20E+00 2.6 0.00019671 -796.3355153826 -3.04E-03 21 Broy./Diag. 0.20E+00 3.0 0.00011537 -796.3358894609 -3.74E-04 22 Broy./Diag. 0.20E+00 2.9 0.00016178 -796.3352241474 6.65E-04 23 Broy./Diag. 0.20E+00 2.8 0.00007715 -796.3341098778 1.11E-03 24 Broy./Diag. 0.20E+00 2.9 0.00003130 -796.3329944014 1.12E-03 25 Broy./Diag. 0.20E+00 2.6 0.00006027 -796.3327762230 2.18E-04 26 Broy./Diag. 0.20E+00 2.6 0.00004597 -796.3327991454 -2.29E-05 27 Broy./Diag. 0.20E+00 2.7 0.00002630 -796.3330828602 -2.84E-04 28 Broy./Diag. 0.20E+00 2.9 0.00004626 -796.3332377435 -1.55E-04 29 Broy./Diag. 0.20E+00 2.8 0.00003281 -796.3331672212 7.05E-05 30 Broy./Diag. 0.20E+00 2.5 0.00004060 -796.3329516696 2.16E-04 31 Broy./Diag. 0.20E+00 2.6 0.00001595 -796.3324863432 4.65E-04 32 Broy./Diag. 0.20E+00 2.6 0.00001016 -796.3322604549 2.26E-04 33 Broy./Diag. 0.20E+00 2.7 0.00000866 -796.3321641403 9.63E-05 34 Broy./Diag. 0.20E+00 2.8 0.00000681 -796.3322528625 -8.87E-05 35 Broy./Diag. 0.20E+00 2.8 0.00001030 -796.3323549928 -1.02E-04 36 Broy./Diag. 0.20E+00 2.9 0.00000266 -796.3323716666 -1.67E-05 37 Broy./Diag. 0.20E+00 2.6 0.00000273 -796.3323674221 4.24E-06 38 Broy./Diag. 0.20E+00 2.6 0.00000097 -796.3323260231 4.14E-05 *** SCF run converged in 38 steps *** Electronic density on regular grids: -264.0000112903 -0.0000112903 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000112908 Total charge density g-space grids: -0.0000112908 Overlap energy of the core charge distribution: 0.00000037392259 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.23973889994085 Hartree energy: 273.20068700795400 Exchange-correlation energy: -125.29141171960727 Electronic entropic energy: -0.00121295051927 Fermi energy: 0.08640661653618 Total energy: -796.33232602307794 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.003012 -0.003012 2 Au 1 11.006660 -0.006660 3 Au 1 11.006673 -0.006673 4 Au 1 11.113949 -0.113949 5 Au 1 11.091291 -0.091291 6 Au 1 10.946626 0.053374 7 Au 1 10.946647 0.053353 8 Au 1 10.880805 0.119195 9 Au 1 11.102229 -0.102229 10 Au 1 10.973131 0.026869 11 Au 1 10.973119 0.026881 12 Au 1 10.956125 0.043875 13 Au 1 11.008014 -0.008014 14 Au 1 10.961962 0.038038 15 Au 1 10.961957 0.038043 16 Au 1 10.987183 0.012817 17 Au 1 11.000732 -0.000732 18 Au 1 10.945535 0.054465 19 Au 1 10.945550 0.054450 20 Au 1 10.904172 0.095828 21 Au 1 11.065821 -0.065821 22 Au 1 11.070195 -0.070195 23 Au 1 11.070194 -0.070194 24 Au 1 11.078421 -0.078421 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.068 -0.068 2 Au 1 11.000 10.954 0.046 3 Au 1 11.000 10.954 0.046 4 Au 1 11.000 11.025 -0.025 5 Au 1 11.000 11.004 -0.004 6 Au 1 11.000 10.997 0.003 7 Au 1 11.000 10.997 0.003 8 Au 1 11.000 10.964 0.036 9 Au 1 11.000 11.036 -0.036 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.001 -0.001 12 Au 1 11.000 10.992 0.008 13 Au 1 11.000 11.023 -0.023 14 Au 1 11.000 10.997 0.003 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.001 -0.001 17 Au 1 11.000 11.006 -0.006 18 Au 1 11.000 10.996 0.004 19 Au 1 11.000 10.996 0.004 20 Au 1 11.000 10.987 0.013 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.332256207495107 -------- Informations at step = 14 ------------ Optimization Method = BFGS Total Energy = -796.3322562075 Real energy change = -0.0135345505 Predicted change in energy = -0.0135486189 Scaling factor = 0.1621626765 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 107.276 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0970956051 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0232208510 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0040035322 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 15 -------------------------- Step is scaled; Scaling factor = 0.16170 Number of electrons: 264 Number of occupied orbitals: 141 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.22638502 -796.3326257980 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.52910282 -796.0970117262 2.36E-01 3 Broy./Diag. 0.20E+00 2.4 0.42275500 -796.7174606118 -6.20E-01 4 Broy./Diag. 0.20E+00 2.5 0.03945592 -796.4124515654 3.05E-01 5 Broy./Diag. 0.20E+00 2.5 0.01532286 -796.5754299819 -1.63E-01 6 Broy./Diag. 0.20E+00 2.6 0.02526703 -796.5192812271 5.61E-02 7 Broy./Diag. 0.20E+00 2.6 0.00794704 -796.4193365386 9.99E-02 8 Broy./Diag. 0.20E+00 2.5 0.00388696 -796.3999613675 1.94E-02 9 Broy./Diag. 0.20E+00 2.5 0.00464400 -796.3894891648 1.05E-02 10 Broy./Diag. 0.20E+00 2.7 0.00132573 -796.3766773216 1.28E-02 11 Broy./Diag. 0.20E+00 2.9 0.00174148 -796.3834394245 -6.76E-03 12 Broy./Diag. 0.20E+00 2.6 0.00139240 -796.3795224496 3.92E-03 13 Broy./Diag. 0.20E+00 2.5 0.00274614 -796.3795563931 -3.39E-05 14 Broy./Diag. 0.20E+00 2.5 0.00094561 -796.3639802279 1.56E-02 15 Broy./Diag. 0.20E+00 2.5 0.00061788 -796.3569851872 7.00E-03 16 Broy./Diag. 0.20E+00 2.5 0.00108401 -796.3491889411 7.80E-03 17 Broy./Diag. 0.20E+00 2.6 0.00024242 -796.3418647858 7.32E-03 18 Broy./Diag. 0.20E+00 2.6 0.00015312 -796.3419892941 -1.25E-04 19 Broy./Diag. 0.20E+00 2.5 0.00033604 -796.3440914966 -2.10E-03 20 Broy./Diag. 0.20E+00 2.5 0.00038032 -796.3471605302 -3.07E-03 21 Broy./Diag. 0.20E+00 2.5 0.00018645 -796.3486836621 -1.52E-03 22 Broy./Diag. 0.20E+00 2.7 0.00017170 -796.3484472492 2.36E-04 23 Broy./Diag. 0.20E+00 2.9 0.00007709 -796.3477546343 6.93E-04 24 Broy./Diag. 0.20E+00 2.8 0.00005329 -796.3463178073 1.44E-03 25 Broy./Diag. 0.20E+00 2.8 0.00011426 -796.3458698615 4.48E-04 26 Broy./Diag. 0.20E+00 2.9 0.00011536 -796.3457776315 9.22E-05 27 Broy./Diag. 0.20E+00 2.9 0.00005802 -796.3459004003 -1.23E-04 28 Broy./Diag. 0.20E+00 2.8 0.00009422 -796.3461862088 -2.86E-04 29 Broy./Diag. 0.20E+00 2.9 0.00004660 -796.3459953550 1.91E-04 30 Broy./Diag. 0.20E+00 2.8 0.00004249 -796.3458005129 1.95E-04 31 Broy./Diag. 0.20E+00 2.8 0.00001618 -796.3452352887 5.65E-04 32 Broy./Diag. 0.20E+00 2.6 0.00002369 -796.3449517904 2.83E-04 33 Broy./Diag. 0.20E+00 2.5 0.00002724 -796.3447954971 1.56E-04 34 Broy./Diag. 0.20E+00 2.6 0.00001979 -796.3448237105 -2.82E-05 35 Broy./Diag. 0.20E+00 2.5 0.00002290 -796.3449441054 -1.20E-04 36 Broy./Diag. 0.20E+00 2.7 0.00000501 -796.3449182908 2.58E-05 37 Broy./Diag. 0.20E+00 2.9 0.00000487 -796.3449144269 3.86E-06 38 Broy./Diag. 0.20E+00 2.8 0.00000305 -796.3448415174 7.29E-05 39 Broy./Diag. 0.20E+00 2.8 0.00000564 -796.3448056149 3.59E-05 40 Broy./Diag. 0.20E+00 2.9 0.00000256 -796.3447820101 2.36E-05 41 Broy./Diag. 0.20E+00 2.6 0.00000237 -796.3447623192 1.97E-05 42 Broy./Diag. 0.20E+00 2.5 0.00000087 -796.3447782256 -1.59E-05 *** SCF run converged in 42 steps *** Electronic density on regular grids: -263.9999945024 0.0000054976 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000054972 Total charge density g-space grids: 0.0000054972 Overlap energy of the core charge distribution: 0.00000036228787 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.19463996371576 Hartree energy: 273.19834540989319 Exchange-correlation energy: -125.25649339390169 Electronic entropic energy: -0.00114291262345 Fermi energy: 0.08773370230545 Total energy: -796.34477822557039 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.011163 -0.011163 2 Au 1 11.009260 -0.009260 3 Au 1 11.009286 -0.009286 4 Au 1 11.099093 -0.099093 5 Au 1 11.089101 -0.089101 6 Au 1 10.948845 0.051155 7 Au 1 10.948876 0.051124 8 Au 1 10.865013 0.134987 9 Au 1 11.114461 -0.114461 10 Au 1 10.974012 0.025988 11 Au 1 10.973986 0.026014 12 Au 1 10.958740 0.041260 13 Au 1 11.010260 -0.010260 14 Au 1 10.958931 0.041069 15 Au 1 10.958922 0.041078 16 Au 1 10.994124 0.005876 17 Au 1 11.001922 -0.001922 18 Au 1 10.944187 0.055813 19 Au 1 10.944206 0.055794 20 Au 1 10.903581 0.096419 21 Au 1 11.065578 -0.065578 22 Au 1 11.069330 -0.069330 23 Au 1 11.069328 -0.069328 24 Au 1 11.077796 -0.077796 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.081 -0.081 2 Au 1 11.000 10.950 0.050 3 Au 1 11.000 10.950 0.050 4 Au 1 11.000 11.023 -0.023 5 Au 1 11.000 11.008 -0.008 6 Au 1 11.000 10.994 0.006 7 Au 1 11.000 10.994 0.006 8 Au 1 11.000 10.965 0.035 9 Au 1 11.000 11.037 -0.037 10 Au 1 11.000 11.002 -0.002 11 Au 1 11.000 11.002 -0.002 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 11.025 -0.025 14 Au 1 11.000 10.996 0.004 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 10.999 0.001 17 Au 1 11.000 11.008 -0.008 18 Au 1 11.000 10.994 0.006 19 Au 1 11.000 10.994 0.006 20 Au 1 11.000 10.987 0.013 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.344765887197696 -------- Informations at step = 15 ------------ Optimization Method = BFGS Total Energy = -796.3447658872 Real energy change = -0.0125096797 Predicted change in energy = -0.0121705804 Scaling factor = 0.1616974028 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 116.808 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1009761921 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0179004881 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0039579762 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 16 -------------------------- Step is scaled; Scaling factor = 0.08976 Number of electrons: 264 Number of occupied orbitals: 141 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.24918587 -796.3455721352 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.54497589 -796.0930652477 2.53E-01 3 Broy./Diag. 0.20E+00 2.5 0.39730318 -796.7953125520 -7.02E-01 4 Broy./Diag. 0.20E+00 2.5 0.04271224 -796.4315568406 3.64E-01 5 Broy./Diag. 0.20E+00 2.5 0.02864723 -796.5818498096 -1.50E-01 6 Broy./Diag. 0.20E+00 2.5 0.04147032 -796.5143079440 6.75E-02 7 Broy./Diag. 0.20E+00 2.5 0.01321654 -796.4554508323 5.89E-02 8 Broy./Diag. 0.20E+00 2.5 0.00490625 -796.4212882108 3.42E-02 9 Broy./Diag. 0.20E+00 2.5 0.00562433 -796.4101738343 1.11E-02 10 Broy./Diag. 0.20E+00 2.5 0.00152214 -796.3906450390 1.95E-02 11 Broy./Diag. 0.20E+00 2.5 0.00226358 -796.3942235513 -3.58E-03 12 Broy./Diag. 0.20E+00 2.5 0.00178399 -796.3885228601 5.70E-03 13 Broy./Diag. 0.20E+00 2.5 0.00304615 -796.3901254676 -1.60E-03 14 Broy./Diag. 0.20E+00 2.7 0.00082537 -796.3796107463 1.05E-02 15 Broy./Diag. 0.20E+00 2.5 0.00062208 -796.3730427538 6.57E-03 16 Broy./Diag. 0.20E+00 2.5 0.00143407 -796.3659551696 7.09E-03 17 Broy./Diag. 0.20E+00 2.5 0.00032906 -796.3568781632 9.08E-03 18 Broy./Diag. 0.20E+00 2.6 0.00017276 -796.3558392593 1.04E-03 19 Broy./Diag. 0.20E+00 2.5 0.00028745 -796.3567189727 -8.80E-04 20 Broy./Diag. 0.20E+00 2.6 0.00028766 -796.3590525641 -2.33E-03 21 Broy./Diag. 0.20E+00 2.8 0.00020386 -796.3608679252 -1.82E-03 22 Broy./Diag. 0.20E+00 2.8 0.00018250 -796.3608192479 4.87E-05 23 Broy./Diag. 0.20E+00 2.8 0.00006387 -796.3602877389 5.32E-04 24 Broy./Diag. 0.20E+00 2.5 0.00004295 -796.3590672072 1.22E-03 25 Broy./Diag. 0.20E+00 2.5 0.00010752 -796.3586662742 4.01E-04 26 Broy./Diag. 0.20E+00 2.5 0.00008861 -796.3585127204 1.54E-04 27 Broy./Diag. 0.20E+00 2.5 0.00006033 -796.3585106007 2.12E-06 28 Broy./Diag. 0.20E+00 2.5 0.00012460 -796.3588577176 -3.47E-04 29 Broy./Diag. 0.20E+00 2.5 0.00004698 -796.3586417274 2.16E-04 30 Broy./Diag. 0.20E+00 2.5 0.00004388 -796.3584882894 1.53E-04 31 Broy./Diag. 0.20E+00 2.5 0.00001815 -796.3580305697 4.58E-04 32 Broy./Diag. 0.20E+00 2.5 0.00002698 -796.3577686094 2.62E-04 33 Broy./Diag. 0.20E+00 2.5 0.00002655 -796.3575939660 1.75E-04 34 Broy./Diag. 0.20E+00 2.5 0.00001693 -796.3575462941 4.77E-05 35 Broy./Diag. 0.20E+00 2.5 0.00001856 -796.3575976548 -5.14E-05 36 Broy./Diag. 0.20E+00 2.5 0.00000506 -796.3575754971 2.22E-05 37 Broy./Diag. 0.20E+00 2.5 0.00000323 -796.3575902113 -1.47E-05 38 Broy./Diag. 0.20E+00 2.5 0.00000322 -796.3575612994 2.89E-05 39 Broy./Diag. 0.20E+00 2.5 0.00000457 -796.3575410019 2.03E-05 40 Broy./Diag. 0.20E+00 2.7 0.00000229 -796.3575345732 6.43E-06 41 Broy./Diag. 0.20E+00 2.8 0.00000169 -796.3575246583 9.91E-06 42 Broy./Diag. 0.20E+00 2.8 0.00000107 -796.3575360831 -1.14E-05 43 Broy./Diag. 0.20E+00 2.8 0.00000078 -796.3575416785 -5.60E-06 *** SCF run converged in 43 steps *** Electronic density on regular grids: -263.9999965569 0.0000034431 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000034427 Total charge density g-space grids: 0.0000034427 Overlap energy of the core charge distribution: 0.00000035643723 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.17210733808042 Hartree energy: 273.18205204201854 Exchange-correlation energy: -125.23017569418056 Electronic entropic energy: -0.00139809027877 Fermi energy: 0.08773250571684 Total energy: -796.35754167849768 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.023443 -0.023443 2 Au 1 11.012656 -0.012656 3 Au 1 11.012698 -0.012698 4 Au 1 11.081419 -0.081419 5 Au 1 11.085521 -0.085521 6 Au 1 10.949584 0.050416 7 Au 1 10.949629 0.050371 8 Au 1 10.853239 0.146761 9 Au 1 11.118789 -0.118789 10 Au 1 10.977700 0.022300 11 Au 1 10.977656 0.022344 12 Au 1 10.960810 0.039190 13 Au 1 11.012791 -0.012791 14 Au 1 10.956236 0.043764 15 Au 1 10.956223 0.043777 16 Au 1 11.000984 -0.000984 17 Au 1 11.002842 -0.002842 18 Au 1 10.942166 0.057834 19 Au 1 10.942190 0.057810 20 Au 1 10.903083 0.096917 21 Au 1 11.065257 -0.065257 22 Au 1 11.069044 -0.069044 23 Au 1 11.069041 -0.069041 24 Au 1 11.076998 -0.076998 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.100 -0.100 2 Au 1 11.000 10.945 0.055 3 Au 1 11.000 10.945 0.055 4 Au 1 11.000 11.017 -0.017 5 Au 1 11.000 11.017 -0.017 6 Au 1 11.000 10.991 0.009 7 Au 1 11.000 10.991 0.009 8 Au 1 11.000 10.966 0.034 9 Au 1 11.000 11.036 -0.036 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 11.026 -0.026 14 Au 1 11.000 10.995 0.005 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 10.998 0.002 17 Au 1 11.000 11.010 -0.010 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 10.993 0.007 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.357523197602177 -------- Informations at step = 16 ------------ Optimization Method = BFGS Total Energy = -796.3575231976 Real energy change = -0.0127573104 Predicted change in energy = -0.0123865319 Scaling factor = 0.0897562438 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 115.942 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1034109897 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0152896918 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0041688782 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 17 -------------------------- Step is scaled; Scaling factor = 0.02016 Number of electrons: 264 Number of occupied orbitals: 141 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.26832112 -796.3585193118 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.53899434 -796.1152407476 2.43E-01 3 Broy./Diag. 0.20E+00 2.4 0.40177069 -796.8120509777 -6.97E-01 4 Broy./Diag. 0.20E+00 2.4 0.04835654 -796.4522488121 3.60E-01 5 Broy./Diag. 0.20E+00 2.7 0.04115203 -796.5719308402 -1.20E-01 6 Broy./Diag. 0.20E+00 2.8 0.06144750 -796.5191939729 5.27E-02 7 Broy./Diag. 0.20E+00 2.8 0.01561037 -796.4674397371 5.18E-02 8 Broy./Diag. 0.20E+00 2.6 0.00918592 -796.4320455470 3.54E-02 9 Broy./Diag. 0.20E+00 2.5 0.00542814 -796.4238723929 8.17E-03 10 Broy./Diag. 0.20E+00 2.6 0.00182625 -796.4059819614 1.79E-02 11 Broy./Diag. 0.20E+00 2.7 0.00202946 -796.3991236204 6.86E-03 12 Broy./Diag. 0.20E+00 2.8 0.00270071 -796.4007464966 -1.62E-03 13 Broy./Diag. 0.20E+00 2.8 0.00264972 -796.3976893430 3.06E-03 14 Broy./Diag. 0.20E+00 2.8 0.00066597 -796.3855266927 1.22E-02 15 Broy./Diag. 0.20E+00 2.9 0.00156080 -796.3788039805 6.72E-03 16 Broy./Diag. 0.20E+00 2.8 0.00053717 -796.3704449314 8.36E-03 17 Broy./Diag. 0.20E+00 2.8 0.00020210 -796.3677264796 2.72E-03 18 Broy./Diag. 0.20E+00 2.8 0.00061731 -796.3696585567 -1.93E-03 19 Broy./Diag. 0.20E+00 2.8 0.00038266 -796.3717293317 -2.07E-03 20 Broy./Diag. 0.20E+00 2.8 0.00006464 -796.3717228016 6.53E-06 21 Broy./Diag. 0.20E+00 2.5 0.00007355 -796.3706466181 1.08E-03 22 Broy./Diag. 0.20E+00 2.5 0.00006501 -796.3701602329 4.86E-04 23 Broy./Diag. 0.20E+00 2.5 0.00002481 -796.3702177496 -5.75E-05 24 Broy./Diag. 0.20E+00 2.5 0.00001208 -796.3704250086 -2.07E-04 25 Broy./Diag. 0.20E+00 2.5 0.00000579 -796.3706599073 -2.35E-04 26 Broy./Diag. 0.20E+00 2.5 0.00000741 -796.3706439930 1.59E-05 27 Broy./Diag. 0.20E+00 2.5 0.00000320 -796.3705047376 1.39E-04 28 Broy./Diag. 0.20E+00 2.5 0.00000857 -796.3704410363 6.37E-05 29 Broy./Diag. 0.20E+00 2.5 0.00000756 -796.3704558292 -1.48E-05 30 Broy./Diag. 0.20E+00 2.5 0.00000275 -796.3705084112 -5.26E-05 31 Broy./Diag. 0.20E+00 2.5 0.00000374 -796.3705812009 -7.28E-05 32 Broy./Diag. 0.20E+00 2.5 0.00000803 -796.3705954055 -1.42E-05 33 Broy./Diag. 0.20E+00 2.5 0.00000436 -796.3705796286 1.58E-05 34 Broy./Diag. 0.20E+00 2.5 0.00000403 -796.3705701403 9.49E-06 35 Broy./Diag. 0.20E+00 2.5 0.00000240 -796.3705837971 -1.37E-05 36 Broy./Diag. 0.20E+00 2.7 0.00000160 -796.3705978777 -1.41E-05 37 Broy./Diag. 0.20E+00 2.8 0.00000112 -796.3706160699 -1.82E-05 38 Broy./Diag. 0.20E+00 2.9 0.00000074 -796.3706163106 -2.41E-07 *** SCF run converged in 38 steps *** Electronic density on regular grids: -263.9999998938 0.0000001062 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001057 Total charge density g-space grids: 0.0000001057 Overlap energy of the core charge distribution: 0.00000035183895 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.16378108027044 Hartree energy: 273.15634977528731 Exchange-correlation energy: -125.20899968040980 Electronic entropic energy: -0.00162019260266 Fermi energy: 0.08651579916367 Total energy: -796.37061631060556 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.039618 -0.039618 2 Au 1 11.015171 -0.015171 3 Au 1 11.015230 -0.015230 4 Au 1 11.062725 -0.062725 5 Au 1 11.081176 -0.081176 6 Au 1 10.950565 0.049435 7 Au 1 10.950627 0.049373 8 Au 1 10.847336 0.152664 9 Au 1 11.115228 -0.115228 10 Au 1 10.982253 0.017747 11 Au 1 10.982189 0.017811 12 Au 1 10.962577 0.037423 13 Au 1 11.012630 -0.012630 14 Au 1 10.953942 0.046058 15 Au 1 10.953922 0.046078 16 Au 1 11.007272 -0.007272 17 Au 1 11.003581 -0.003581 18 Au 1 10.940732 0.059268 19 Au 1 10.940761 0.059239 20 Au 1 10.903381 0.096619 21 Au 1 11.065105 -0.065105 22 Au 1 11.068822 -0.068822 23 Au 1 11.068819 -0.068819 24 Au 1 11.076336 -0.076336 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.122 -0.122 2 Au 1 11.000 10.939 0.061 3 Au 1 11.000 10.939 0.061 4 Au 1 11.000 11.009 -0.009 5 Au 1 11.000 11.028 -0.028 6 Au 1 11.000 10.988 0.012 7 Au 1 11.000 10.988 0.012 8 Au 1 11.000 10.966 0.034 9 Au 1 11.000 11.032 -0.032 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.001 -0.001 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 11.027 -0.027 14 Au 1 11.000 10.994 0.006 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 10.999 0.001 17 Au 1 11.000 11.011 -0.011 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 10.993 0.007 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.370610287094905 -------- Informations at step = 17 ------------ Optimization Method = BFGS Total Energy = -796.3706102871 Real energy change = -0.0130870895 Predicted change in energy = -0.0129930280 Scaling factor = 0.0201608384 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 105.726 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1045887478 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0152310256 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0043455308 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 18 -------------------------- Step is scaled; Scaling factor = 0.00607 Number of electrons: 264 Number of occupied orbitals: 140 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.28138211 -796.3714559195 -7.96E+02 2 Broy./Diag. 0.20E+00 2.3 0.51700718 -796.1562295371 2.15E-01 3 Broy./Diag. 0.20E+00 2.4 0.36869808 -796.7533479579 -5.97E-01 4 Broy./Diag. 0.20E+00 2.4 0.05228793 -796.4936661632 2.60E-01 5 Broy./Diag. 0.20E+00 2.5 0.03668958 -796.5807915016 -8.71E-02 6 Broy./Diag. 0.20E+00 2.5 0.06440109 -796.5340681211 4.67E-02 7 Broy./Diag. 0.20E+00 2.5 0.02549512 -796.4734105535 6.07E-02 8 Broy./Diag. 0.20E+00 2.5 0.00480965 -796.4423334033 3.11E-02 9 Broy./Diag. 0.20E+00 2.5 0.00403053 -796.4274059542 1.49E-02 10 Broy./Diag. 0.20E+00 2.5 0.00356488 -796.4157241030 1.17E-02 11 Broy./Diag. 0.20E+00 2.5 0.00243963 -796.4119251116 3.80E-03 12 Broy./Diag. 0.20E+00 2.5 0.00180892 -796.4117819090 1.43E-04 13 Broy./Diag. 0.20E+00 2.5 0.00142845 -796.4049741316 6.81E-03 14 Broy./Diag. 0.20E+00 2.5 0.00228205 -796.3945977381 1.04E-02 15 Broy./Diag. 0.20E+00 2.5 0.00047362 -796.3836860818 1.09E-02 16 Broy./Diag. 0.20E+00 2.5 0.00051043 -796.3817223080 1.96E-03 17 Broy./Diag. 0.20E+00 2.5 0.00099183 -796.3815703337 1.52E-04 18 Broy./Diag. 0.20E+00 2.5 0.00035133 -796.3838861091 -2.32E-03 19 Broy./Diag. 0.20E+00 2.5 0.00013601 -796.3835634695 3.23E-04 20 Broy./Diag. 0.20E+00 2.5 0.00014269 -796.3822505793 1.31E-03 21 Broy./Diag. 0.20E+00 2.5 0.00024007 -796.3816298386 6.21E-04 22 Broy./Diag. 0.20E+00 2.5 0.00005247 -796.3820910023 -4.61E-04 23 Broy./Diag. 0.20E+00 2.5 0.00010573 -796.3825902247 -4.99E-04 24 Broy./Diag. 0.20E+00 2.5 0.00003507 -796.3831599054 -5.70E-04 25 Broy./Diag. 0.20E+00 2.5 0.00000723 -796.3833064695 -1.47E-04 26 Broy./Diag. 0.20E+00 2.5 0.00001195 -796.3831560667 1.50E-04 27 Broy./Diag. 0.20E+00 2.5 0.00001358 -796.3830092499 1.47E-04 28 Broy./Diag. 0.20E+00 2.5 0.00001507 -796.3830673321 -5.81E-05 29 Broy./Diag. 0.20E+00 2.5 0.00001579 -796.3832328057 -1.65E-04 30 Broy./Diag. 0.20E+00 2.5 0.00001453 -796.3834011139 -1.68E-04 31 Broy./Diag. 0.20E+00 2.5 0.00001478 -796.3834995957 -9.85E-05 32 Broy./Diag. 0.20E+00 2.5 0.00000794 -796.3834364723 6.31E-05 33 Broy./Diag. 0.20E+00 2.6 0.00000784 -796.3833599186 7.66E-05 34 Broy./Diag. 0.20E+00 2.5 0.00000281 -796.3833851719 -2.53E-05 35 Broy./Diag. 0.20E+00 2.5 0.00000273 -796.3834416693 -5.65E-05 36 Broy./Diag. 0.20E+00 2.5 0.00000149 -796.3834838005 -4.21E-05 37 Broy./Diag. 0.20E+00 2.5 0.00000081 -796.3834990835 -1.53E-05 *** SCF run converged in 37 steps *** Electronic density on regular grids: -263.9999998360 0.0000001640 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001636 Total charge density g-space grids: 0.0000001636 Overlap energy of the core charge distribution: 0.00000034536583 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.15534283635827 Hartree energy: 273.13109024009992 Exchange-correlation energy: -125.18838014569538 Electronic entropic energy: -0.00142471135475 Fermi energy: 0.08483238973252 Total energy: -796.38349908348926 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.055280 -0.055280 2 Au 1 11.017098 -0.017098 3 Au 1 11.017174 -0.017174 4 Au 1 11.046847 -0.046847 5 Au 1 11.075164 -0.075164 6 Au 1 10.953503 0.046497 7 Au 1 10.953582 0.046418 8 Au 1 10.845752 0.154248 9 Au 1 11.105386 -0.105386 10 Au 1 10.985780 0.014220 11 Au 1 10.985697 0.014303 12 Au 1 10.963143 0.036857 13 Au 1 11.009937 -0.009937 14 Au 1 10.952514 0.047486 15 Au 1 10.952487 0.047513 16 Au 1 11.013712 -0.013712 17 Au 1 11.004347 -0.004347 18 Au 1 10.940257 0.059743 19 Au 1 10.940291 0.059709 20 Au 1 10.904569 0.095431 21 Au 1 11.065293 -0.065293 22 Au 1 11.068317 -0.068317 23 Au 1 11.068313 -0.068313 24 Au 1 11.075556 -0.075556 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.141 -0.141 2 Au 1 11.000 10.934 0.066 3 Au 1 11.000 10.934 0.066 4 Au 1 11.000 11.002 -0.002 5 Au 1 11.000 11.038 -0.038 6 Au 1 11.000 10.986 0.014 7 Au 1 11.000 10.986 0.014 8 Au 1 11.000 10.967 0.033 9 Au 1 11.000 11.028 -0.028 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 10.997 0.003 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.027 -0.027 14 Au 1 11.000 10.993 0.007 15 Au 1 11.000 10.993 0.007 16 Au 1 11.000 11.001 -0.001 17 Au 1 11.000 11.010 -0.010 18 Au 1 11.000 10.994 0.006 19 Au 1 11.000 10.994 0.006 20 Au 1 11.000 10.990 0.010 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.995 0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.383442283947375 -------- Informations at step = 18 ------------ Optimization Method = BFGS Total Energy = -796.3834422839 Real energy change = -0.0128319969 Predicted change in energy = -0.0130926077 Scaling factor = 0.0060673042 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 97.893 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1048278697 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0157566681 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0044007933 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 19 -------------------------- Step is scaled; Scaling factor = 0.04055 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.27955647 -796.3837012952 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.42353167 -796.2279975540 1.56E-01 3 Broy./Diag. 0.20E+00 2.3 0.17895737 -796.5221979229 -2.94E-01 4 Broy./Diag. 0.20E+00 2.3 0.02545217 -796.6181970048 -9.60E-02 5 Broy./Diag. 0.20E+00 2.4 0.06463353 -796.5734414759 4.48E-02 6 Broy./Diag. 0.20E+00 2.4 0.01232051 -796.4827792290 9.07E-02 7 Broy./Diag. 0.20E+00 2.4 0.02722537 -796.4794009922 3.38E-03 8 Broy./Diag. 0.20E+00 2.4 0.00510002 -796.4480541573 3.13E-02 9 Broy./Diag. 0.20E+00 2.4 0.00249215 -796.4327324643 1.53E-02 10 Broy./Diag. 0.20E+00 2.4 0.00335366 -796.4252094323 7.52E-03 11 Broy./Diag. 0.20E+00 2.5 0.00304810 -796.4238958189 1.31E-03 12 Broy./Diag. 0.20E+00 2.4 0.00131902 -796.4193105016 4.59E-03 13 Broy./Diag. 0.20E+00 2.4 0.00108975 -796.4108872839 8.42E-03 14 Broy./Diag. 0.20E+00 2.4 0.00169930 -796.4020678504 8.82E-03 15 Broy./Diag. 0.20E+00 2.4 0.00113052 -796.3964272843 5.64E-03 16 Broy./Diag. 0.20E+00 2.4 0.00032903 -796.3938520071 2.58E-03 17 Broy./Diag. 0.20E+00 2.4 0.00022745 -796.3947378598 -8.86E-04 18 Broy./Diag. 0.20E+00 2.4 0.00072690 -796.3947377051 1.55E-07 19 Broy./Diag. 0.20E+00 2.4 0.00026567 -796.3938227978 9.15E-04 20 Broy./Diag. 0.20E+00 2.4 0.00014664 -796.3929218018 9.01E-04 21 Broy./Diag. 0.20E+00 2.4 0.00007294 -796.3931767788 -2.55E-04 22 Broy./Diag. 0.20E+00 2.4 0.00010654 -796.3935116408 -3.35E-04 23 Broy./Diag. 0.20E+00 2.4 0.00015284 -796.3943244070 -8.13E-04 24 Broy./Diag. 0.20E+00 2.4 0.00010262 -796.3948357619 -5.11E-04 25 Broy./Diag. 0.20E+00 2.4 0.00003524 -796.3948963446 -6.06E-05 26 Broy./Diag. 0.20E+00 2.6 0.00002311 -796.3948068668 8.95E-05 27 Broy./Diag. 0.20E+00 2.7 0.00003191 -796.3948704061 -6.35E-05 28 Broy./Diag. 0.20E+00 2.7 0.00005088 -796.3950567041 -1.86E-04 29 Broy./Diag. 0.20E+00 2.6 0.00002511 -796.3953681420 -3.11E-04 30 Broy./Diag. 0.20E+00 2.4 0.00001553 -796.3955174923 -1.49E-04 31 Broy./Diag. 0.20E+00 2.4 0.00000716 -796.3954536271 6.39E-05 32 Broy./Diag. 0.20E+00 2.4 0.00000602 -796.3953670544 8.66E-05 33 Broy./Diag. 0.20E+00 2.4 0.00000989 -796.3953720540 -5.00E-06 34 Broy./Diag. 0.20E+00 2.4 0.00000508 -796.3954075783 -3.55E-05 35 Broy./Diag. 0.20E+00 2.4 0.00000222 -796.3954366988 -2.91E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000151 -796.3954457992 -9.10E-06 37 Broy./Diag. 0.20E+00 2.7 0.00000418 -796.3954226242 2.32E-05 38 Broy./Diag. 0.20E+00 2.7 0.00000474 -796.3953892359 3.34E-05 39 Broy./Diag. 0.20E+00 2.6 0.00000494 -796.3953783066 1.09E-05 40 Broy./Diag. 0.20E+00 2.7 0.00000262 -796.3953800657 -1.76E-06 41 Broy./Diag. 0.20E+00 2.5 0.00000270 -796.3953931462 -1.31E-05 42 Broy./Diag. 0.20E+00 2.4 0.00000171 -796.3953899338 3.21E-06 43 Broy./Diag. 0.20E+00 2.4 0.00000287 -796.3953773151 1.26E-05 44 Broy./Diag. 0.20E+00 2.5 0.00000099 -796.3953580214 1.93E-05 *** SCF run converged in 44 steps *** Electronic density on regular grids: -263.9999999387 0.0000000613 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000609 Total charge density g-space grids: 0.0000000609 Overlap energy of the core charge distribution: 0.00000032903079 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.13969965323662 Hartree energy: 273.11071095574908 Exchange-correlation energy: -125.16463142092964 Electronic entropic energy: -0.00100989531540 Fermi energy: 0.08311503302101 Total energy: -796.39535802140904 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.067161 -0.067161 2 Au 1 11.018863 -0.018863 3 Au 1 11.018954 -0.018954 4 Au 1 11.033655 -0.033655 5 Au 1 11.065471 -0.065471 6 Au 1 10.958583 0.041417 7 Au 1 10.958682 0.041318 8 Au 1 10.847116 0.152884 9 Au 1 11.093496 -0.093496 10 Au 1 10.988262 0.011738 11 Au 1 10.988159 0.011841 12 Au 1 10.963231 0.036769 13 Au 1 11.005535 -0.005535 14 Au 1 10.952575 0.047425 15 Au 1 10.952541 0.047459 16 Au 1 11.021154 -0.021154 17 Au 1 11.004813 -0.004813 18 Au 1 10.940075 0.059925 19 Au 1 10.940114 0.059886 20 Au 1 10.906236 0.093764 21 Au 1 11.065708 -0.065708 22 Au 1 11.067446 -0.067446 23 Au 1 11.067442 -0.067442 24 Au 1 11.074731 -0.074731 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.153 -0.153 2 Au 1 11.000 10.932 0.068 3 Au 1 11.000 10.932 0.068 4 Au 1 11.000 10.997 0.003 5 Au 1 11.000 11.043 -0.043 6 Au 1 11.000 10.987 0.013 7 Au 1 11.000 10.987 0.013 8 Au 1 11.000 10.968 0.032 9 Au 1 11.000 11.023 -0.023 10 Au 1 11.000 10.993 0.007 11 Au 1 11.000 10.993 0.007 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 11.027 -0.027 14 Au 1 11.000 10.994 0.006 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.004 -0.004 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.995 0.005 19 Au 1 11.000 10.995 0.005 20 Au 1 11.000 10.991 0.009 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 10.995 0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.395363438256368 -------- Informations at step = 19 ------------ Optimization Method = BFGS Total Energy = -796.3953634383 Real energy change = -0.0119211543 Predicted change in energy = -0.0122564750 Scaling factor = 0.0405515556 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 113.835 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1057510442 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0159277666 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0043610683 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 20 -------------------------- Step is scaled; Scaling factor = 0.10297 Number of electrons: 264 Number of occupied orbitals: 139 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.30884016 -796.3952426167 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.40018626 -796.3226126387 7.26E-02 3 Broy./Diag. 0.20E+00 2.3 0.12967924 -796.2875946276 3.50E-02 4 Broy./Diag. 0.20E+00 2.3 0.02783607 -796.7199436632 -4.32E-01 5 Broy./Diag. 0.20E+00 2.4 0.05122724 -796.6178023214 1.02E-01 6 Broy./Diag. 0.20E+00 2.4 0.02407863 -796.5140478090 1.04E-01 7 Broy./Diag. 0.20E+00 2.4 0.01923215 -796.4821587633 3.19E-02 8 Broy./Diag. 0.20E+00 2.4 0.00454667 -796.4531431300 2.90E-02 9 Broy./Diag. 0.20E+00 2.4 0.00339437 -796.4380659004 1.51E-02 10 Broy./Diag. 0.20E+00 2.4 0.00301142 -796.4327385016 5.33E-03 11 Broy./Diag. 0.20E+00 2.4 0.00111690 -796.4267268763 6.01E-03 12 Broy./Diag. 0.20E+00 2.4 0.00177797 -796.4276423981 -9.16E-04 13 Broy./Diag. 0.20E+00 2.4 0.00093188 -796.4189937586 8.65E-03 14 Broy./Diag. 0.20E+00 2.4 0.00128089 -796.4123847756 6.61E-03 15 Broy./Diag. 0.20E+00 2.4 0.00040186 -796.4063220429 6.06E-03 16 Broy./Diag. 0.20E+00 2.4 0.00025833 -796.4053536839 9.68E-04 17 Broy./Diag. 0.20E+00 2.4 0.00061667 -796.4053224945 3.12E-05 18 Broy./Diag. 0.20E+00 2.6 0.00028140 -796.4065771586 -1.25E-03 19 Broy./Diag. 0.20E+00 2.7 0.00018122 -796.4056670585 9.10E-04 20 Broy./Diag. 0.20E+00 2.7 0.00005289 -796.4054413932 2.26E-04 21 Broy./Diag. 0.20E+00 2.6 0.00004612 -796.4052717664 1.70E-04 22 Broy./Diag. 0.20E+00 2.4 0.00004933 -796.4054921633 -2.20E-04 23 Broy./Diag. 0.20E+00 2.4 0.00006352 -796.4057660559 -2.74E-04 24 Broy./Diag. 0.20E+00 2.4 0.00002885 -796.4060616379 -2.96E-04 25 Broy./Diag. 0.20E+00 2.4 0.00001540 -796.4060766795 -1.50E-05 26 Broy./Diag. 0.20E+00 2.4 0.00000694 -796.4060969467 -2.03E-05 27 Broy./Diag. 0.20E+00 2.4 0.00000791 -796.4060521319 4.48E-05 28 Broy./Diag. 0.20E+00 2.4 0.00001277 -796.4060820131 -2.99E-05 29 Broy./Diag. 0.20E+00 2.4 0.00001189 -796.4061966543 -1.15E-04 30 Broy./Diag. 0.20E+00 2.4 0.00001132 -796.4063091217 -1.12E-04 31 Broy./Diag. 0.20E+00 2.4 0.00000638 -796.4062954194 1.37E-05 32 Broy./Diag. 0.20E+00 2.4 0.00000224 -796.4062776232 1.78E-05 33 Broy./Diag. 0.20E+00 2.4 0.00000146 -796.4062496267 2.80E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000105 -796.4062544319 -4.81E-06 35 Broy./Diag. 0.20E+00 2.4 0.00000054 -796.4062685692 -1.41E-05 *** SCF run converged in 35 steps *** Electronic density on regular grids: -263.9999995292 0.0000004708 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000004703 Total charge density g-space grids: 0.0000004703 Overlap energy of the core charge distribution: 0.00000030671139 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.12179169671333 Hartree energy: 273.09219165493516 Exchange-correlation energy: -125.13945956682832 Electronic entropic energy: -0.00066501472678 Fermi energy: 0.08179915864563 Total energy: -796.40626856918357 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.075334 -0.075334 2 Au 1 11.019034 -0.019034 3 Au 1 11.019140 -0.019140 4 Au 1 11.021534 -0.021534 5 Au 1 11.052127 -0.052127 6 Au 1 10.965190 0.034810 7 Au 1 10.965311 0.034689 8 Au 1 10.851302 0.148698 9 Au 1 11.082516 -0.082516 10 Au 1 10.990523 0.009477 11 Au 1 10.990400 0.009600 12 Au 1 10.963480 0.036520 13 Au 1 11.000698 -0.000698 14 Au 1 10.954263 0.045737 15 Au 1 10.954221 0.045779 16 Au 1 11.029751 -0.029751 17 Au 1 11.004895 -0.004895 18 Au 1 10.939572 0.060428 19 Au 1 10.939617 0.060383 20 Au 1 10.907847 0.092153 21 Au 1 11.066306 -0.066306 22 Au 1 11.066377 -0.066377 23 Au 1 11.066373 -0.066373 24 Au 1 11.074188 -0.074188 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.158 -0.158 2 Au 1 11.000 10.931 0.069 3 Au 1 11.000 10.931 0.069 4 Au 1 11.000 10.995 0.005 5 Au 1 11.000 11.045 -0.045 6 Au 1 11.000 10.988 0.012 7 Au 1 11.000 10.988 0.012 8 Au 1 11.000 10.970 0.030 9 Au 1 11.000 11.021 -0.021 10 Au 1 11.000 10.988 0.012 11 Au 1 11.000 10.988 0.012 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.025 -0.025 14 Au 1 11.000 10.995 0.005 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.007 -0.007 17 Au 1 11.000 11.008 -0.008 18 Au 1 11.000 10.996 0.004 19 Au 1 11.000 10.996 0.004 20 Au 1 11.000 10.992 0.008 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 10.995 0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.406260064019762 -------- Informations at step = 20 ------------ Optimization Method = BFGS Total Energy = -796.4062600640 Real energy change = -0.0108966258 Predicted change in energy = -0.0110471334 Scaling factor = 0.1029705881 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 89.913 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1077178047 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0152612003 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0042675173 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 21 -------------------------- Step is scaled; Scaling factor = 0.14339 Number of electrons: 264 Number of occupied orbitals: 138 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.32950634 -796.4054543524 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.44144214 -796.3802446313 2.52E-02 3 Broy./Diag. 0.20E+00 2.3 0.10969072 -796.2553087790 1.25E-01 4 Broy./Diag. 0.20E+00 2.3 0.01598163 -796.6665871332 -4.11E-01 5 Broy./Diag. 0.20E+00 2.3 0.03256260 -796.5789251940 8.77E-02 6 Broy./Diag. 0.20E+00 2.4 0.01365457 -796.4892855519 8.96E-02 7 Broy./Diag. 0.20E+00 2.4 0.01235637 -796.4780065005 1.13E-02 8 Broy./Diag. 0.20E+00 2.4 0.00195865 -796.4539678339 2.40E-02 9 Broy./Diag. 0.20E+00 2.4 0.00262457 -796.4490688280 4.90E-03 10 Broy./Diag. 0.20E+00 2.4 0.00214014 -796.4409954163 8.07E-03 11 Broy./Diag. 0.20E+00 2.4 0.00184938 -796.4380727510 2.92E-03 12 Broy./Diag. 0.20E+00 2.4 0.00143914 -796.4331141979 4.96E-03 13 Broy./Diag. 0.20E+00 2.4 0.00069927 -796.4248936835 8.22E-03 14 Broy./Diag. 0.20E+00 2.4 0.00047841 -796.4194214724 5.47E-03 15 Broy./Diag. 0.20E+00 2.4 0.00044657 -796.4172673982 2.15E-03 16 Broy./Diag. 0.20E+00 2.4 0.00025607 -796.4149609282 2.31E-03 17 Broy./Diag. 0.20E+00 2.4 0.00026502 -796.4154882141 -5.27E-04 18 Broy./Diag. 0.20E+00 2.4 0.00041268 -796.4153620219 1.26E-04 19 Broy./Diag. 0.20E+00 2.4 0.00017361 -796.4155654001 -2.03E-04 20 Broy./Diag. 0.20E+00 2.4 0.00004919 -796.4156592627 -9.39E-05 21 Broy./Diag. 0.20E+00 2.5 0.00003022 -796.4158733322 -2.14E-04 22 Broy./Diag. 0.20E+00 2.4 0.00001500 -796.4158685182 4.81E-06 23 Broy./Diag. 0.20E+00 2.4 0.00001255 -796.4160657318 -1.97E-04 24 Broy./Diag. 0.20E+00 2.4 0.00000426 -796.4161335383 -6.78E-05 25 Broy./Diag. 0.20E+00 2.4 0.00000866 -796.4161413059 -7.77E-06 26 Broy./Diag. 0.20E+00 2.4 0.00001713 -796.4161075852 3.37E-05 27 Broy./Diag. 0.20E+00 2.7 0.00002541 -796.4160883997 1.92E-05 28 Broy./Diag. 0.20E+00 2.7 0.00000438 -796.4160822941 6.11E-06 29 Broy./Diag. 0.20E+00 2.7 0.00000425 -796.4161183681 -3.61E-05 30 Broy./Diag. 0.20E+00 2.7 0.00000177 -796.4161482212 -2.99E-05 31 Broy./Diag. 0.20E+00 2.7 0.00000269 -796.4161515937 -3.37E-06 32 Broy./Diag. 0.20E+00 2.7 0.00000249 -796.4161501212 1.47E-06 33 Broy./Diag. 0.20E+00 2.7 0.00000144 -796.4161634772 -1.34E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000174 -796.4161761265 -1.26E-05 35 Broy./Diag. 0.20E+00 2.7 0.00000206 -796.4161949983 -1.89E-05 36 Broy./Diag. 0.20E+00 2.7 0.00000328 -796.4162031024 -8.10E-06 37 Broy./Diag. 0.20E+00 2.7 0.00000423 -796.4162049658 -1.86E-06 38 Broy./Diag. 0.20E+00 2.7 0.00000170 -796.4162031552 1.81E-06 39 Broy./Diag. 0.20E+00 2.4 0.00000071 -796.4162027925 3.63E-07 *** SCF run converged in 39 steps *** Electronic density on regular grids: -263.9999999858 0.0000000142 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000137 Total charge density g-space grids: 0.0000000137 Overlap energy of the core charge distribution: 0.00000028120073 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.10525403191366 Hartree energy: 273.07255437899289 Exchange-correlation energy: -125.11344925985749 Electronic entropic energy: -0.00043458012857 Fermi energy: 0.08120096836749 Total energy: -796.41620279245546 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.080131 -0.080131 2 Au 1 11.017027 -0.017027 3 Au 1 11.017152 -0.017152 4 Au 1 11.010648 -0.010648 5 Au 1 11.037958 -0.037958 6 Au 1 10.972856 0.027144 7 Au 1 10.973008 0.026992 8 Au 1 10.857497 0.142503 9 Au 1 11.073214 -0.073214 10 Au 1 10.992271 0.007729 11 Au 1 10.992128 0.007872 12 Au 1 10.964034 0.035966 13 Au 1 10.995641 0.004359 14 Au 1 10.957323 0.042677 15 Au 1 10.957270 0.042730 16 Au 1 11.038809 -0.038809 17 Au 1 11.004810 -0.004810 18 Au 1 10.938543 0.061457 19 Au 1 10.938597 0.061403 20 Au 1 10.909407 0.090593 21 Au 1 11.067156 -0.067156 22 Au 1 11.065280 -0.065280 23 Au 1 11.065277 -0.065277 24 Au 1 11.073961 -0.073961 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.157 -0.157 2 Au 1 11.000 10.931 0.069 3 Au 1 11.000 10.931 0.069 4 Au 1 11.000 10.994 0.006 5 Au 1 11.000 11.045 -0.045 6 Au 1 11.000 10.990 0.010 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.972 0.028 9 Au 1 11.000 11.020 -0.020 10 Au 1 11.000 10.984 0.016 11 Au 1 11.000 10.984 0.016 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 11.022 -0.022 14 Au 1 11.000 10.996 0.004 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.007 -0.007 18 Au 1 11.000 10.996 0.004 19 Au 1 11.000 10.996 0.004 20 Au 1 11.000 10.992 0.008 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 10.995 0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.416202084976135 -------- Informations at step = 21 ------------ Optimization Method = BFGS Total Energy = -796.4162020850 Real energy change = -0.0099420210 Predicted change in energy = -0.0099762005 Scaling factor = 0.1433882576 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 101.233 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1114317493 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0160466442 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0041523342 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 22 -------------------------- Step is scaled; Scaling factor = 0.17929 Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.34616738 -796.4152073736 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.45959107 -796.3761887123 3.90E-02 3 Broy./Diag. 0.20E+00 2.3 0.10565590 -796.2717090329 1.04E-01 4 Broy./Diag. 0.20E+00 2.3 0.00989905 -796.6253224037 -3.54E-01 5 Broy./Diag. 0.20E+00 2.4 0.01754892 -796.5515880911 7.37E-02 6 Broy./Diag. 0.20E+00 2.4 0.00889906 -796.4817331669 6.99E-02 7 Broy./Diag. 0.20E+00 2.4 0.00731010 -796.4761571098 5.58E-03 8 Broy./Diag. 0.20E+00 2.4 0.00188039 -796.4586511547 1.75E-02 9 Broy./Diag. 0.20E+00 2.4 0.00157429 -796.4523961017 6.26E-03 10 Broy./Diag. 0.20E+00 2.4 0.00164112 -796.4481246155 4.27E-03 11 Broy./Diag. 0.20E+00 2.4 0.00158394 -796.4452810175 2.84E-03 12 Broy./Diag. 0.20E+00 2.4 0.00122684 -796.4398205313 5.46E-03 13 Broy./Diag. 0.20E+00 2.4 0.00057049 -796.4326691396 7.15E-03 14 Broy./Diag. 0.20E+00 2.4 0.00035819 -796.4276866593 4.98E-03 15 Broy./Diag. 0.20E+00 2.5 0.00032184 -796.4258877371 1.80E-03 16 Broy./Diag. 0.20E+00 2.6 0.00020539 -796.4241911951 1.70E-03 17 Broy./Diag. 0.20E+00 2.4 0.00018102 -796.4248223490 -6.31E-04 18 Broy./Diag. 0.20E+00 2.4 0.00022893 -796.4248177332 4.62E-06 19 Broy./Diag. 0.20E+00 2.3 0.00009190 -796.4250854336 -2.68E-04 20 Broy./Diag. 0.20E+00 2.4 0.00001962 -796.4251103661 -2.49E-05 21 Broy./Diag. 0.20E+00 2.7 0.00005441 -796.4252329142 -1.23E-04 22 Broy./Diag. 0.20E+00 2.4 0.00001451 -796.4251844737 4.84E-05 23 Broy./Diag. 0.20E+00 2.4 0.00001504 -796.4252791509 -9.47E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000706 -796.4252937550 -1.46E-05 25 Broy./Diag. 0.20E+00 2.4 0.00002067 -796.4252822852 1.15E-05 26 Broy./Diag. 0.20E+00 2.5 0.00002465 -796.4252499662 3.23E-05 27 Broy./Diag. 0.20E+00 2.7 0.00002428 -796.4252371082 1.29E-05 28 Broy./Diag. 0.20E+00 2.7 0.00000680 -796.4252419342 -4.83E-06 29 Broy./Diag. 0.20E+00 2.7 0.00000458 -796.4252687700 -2.68E-05 30 Broy./Diag. 0.20E+00 2.6 0.00000244 -796.4252863003 -1.75E-05 31 Broy./Diag. 0.20E+00 2.4 0.00000241 -796.4252909838 -4.68E-06 32 Broy./Diag. 0.20E+00 2.4 0.00000162 -796.4252926216 -1.64E-06 33 Broy./Diag. 0.20E+00 2.4 0.00000185 -796.4252991679 -6.55E-06 34 Broy./Diag. 0.20E+00 2.4 0.00000277 -796.4253090249 -9.86E-06 35 Broy./Diag. 0.20E+00 2.4 0.00000422 -796.4253295829 -2.06E-05 36 Broy./Diag. 0.20E+00 2.3 0.00000427 -796.4253413960 -1.18E-05 37 Broy./Diag. 0.20E+00 2.4 0.00000398 -796.4253456007 -4.20E-06 38 Broy./Diag. 0.20E+00 2.4 0.00000145 -796.4253441955 1.41E-06 39 Broy./Diag. 0.20E+00 2.4 0.00000095 -796.4253439427 2.53E-07 *** SCF run converged in 39 steps *** Electronic density on regular grids: -264.0000004303 -0.0000004303 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000004308 Total charge density g-space grids: -0.0000004308 Overlap energy of the core charge distribution: 0.00000025877339 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.09503138337431 Hartree energy: 273.04914924779263 Exchange-correlation energy: -125.08909738838751 Electronic entropic energy: -0.00029979882697 Fermi energy: 0.08135792249107 Total energy: -796.42534394266920 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.082285 -0.082285 2 Au 1 11.012617 -0.012617 3 Au 1 11.012759 -0.012759 4 Au 1 11.001870 -0.001870 5 Au 1 11.024701 -0.024701 6 Au 1 10.980867 0.019133 7 Au 1 10.981066 0.018934 8 Au 1 10.866072 0.133928 9 Au 1 11.065591 -0.065591 10 Au 1 10.993199 0.006801 11 Au 1 10.993032 0.006968 12 Au 1 10.964768 0.035232 13 Au 1 10.990661 0.009339 14 Au 1 10.961224 0.038776 15 Au 1 10.961158 0.038842 16 Au 1 11.047613 -0.047613 17 Au 1 11.004840 -0.004840 18 Au 1 10.936867 0.063133 19 Au 1 10.936933 0.063067 20 Au 1 10.911004 0.088996 21 Au 1 11.068225 -0.068225 22 Au 1 11.064267 -0.064267 23 Au 1 11.064265 -0.064265 24 Au 1 11.074116 -0.074116 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.150 -0.150 2 Au 1 11.000 10.933 0.067 3 Au 1 11.000 10.933 0.067 4 Au 1 11.000 10.996 0.004 5 Au 1 11.000 11.046 -0.046 6 Au 1 11.000 10.992 0.008 7 Au 1 11.000 10.992 0.008 8 Au 1 11.000 10.972 0.028 9 Au 1 11.000 11.019 -0.019 10 Au 1 11.000 10.980 0.020 11 Au 1 11.000 10.980 0.020 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 11.020 -0.020 14 Au 1 11.000 10.998 0.002 15 Au 1 11.000 10.998 0.002 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.007 -0.007 18 Au 1 11.000 10.996 0.004 19 Au 1 11.000 10.996 0.004 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.425341126571880 -------- Informations at step = 22 ------------ Optimization Method = BFGS Total Energy = -796.4253411266 Real energy change = -0.0091390416 Predicted change in energy = -0.0091173503 Scaling factor = 0.1792910973 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 99.483 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1161728993 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0164608091 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0040164500 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 23 -------------------------- Step is scaled; Scaling factor = 0.21473 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.36196044 -796.4245485462 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.47285371 -796.3431269468 8.14E-02 3 Broy./Diag. 0.20E+00 2.3 0.09590319 -796.2988055364 4.43E-02 4 Broy./Diag. 0.20E+00 2.3 0.00732352 -796.5946969707 -2.96E-01 5 Broy./Diag. 0.20E+00 2.3 0.00934937 -796.5315860244 6.31E-02 6 Broy./Diag. 0.20E+00 2.4 0.00438311 -796.4773507199 5.42E-02 7 Broy./Diag. 0.20E+00 2.4 0.00346110 -796.4761819024 1.17E-03 8 Broy./Diag. 0.20E+00 2.4 0.00149171 -796.4640029289 1.22E-02 9 Broy./Diag. 0.20E+00 2.3 0.00091584 -796.4569770590 7.03E-03 10 Broy./Diag. 0.20E+00 2.3 0.00115103 -796.4548669744 2.11E-03 11 Broy./Diag. 0.20E+00 2.4 0.00119419 -796.4526029463 2.26E-03 12 Broy./Diag. 0.20E+00 2.3 0.00096002 -796.4470786890 5.52E-03 13 Broy./Diag. 0.20E+00 2.3 0.00046411 -796.4407007646 6.38E-03 14 Broy./Diag. 0.20E+00 2.3 0.00030343 -796.4360499380 4.65E-03 15 Broy./Diag. 0.20E+00 2.4 0.00019530 -796.4339770548 2.07E-03 16 Broy./Diag. 0.20E+00 2.3 0.00014179 -796.4331358693 8.41E-04 17 Broy./Diag. 0.20E+00 2.4 0.00007548 -796.4337584388 -6.23E-04 18 Broy./Diag. 0.20E+00 2.4 0.00007912 -796.4336249077 1.34E-04 19 Broy./Diag. 0.20E+00 2.4 0.00003868 -796.4337386528 -1.14E-04 20 Broy./Diag. 0.20E+00 2.4 0.00001876 -796.4336571576 8.15E-05 21 Broy./Diag. 0.20E+00 2.4 0.00004694 -796.4337447689 -8.76E-05 22 Broy./Diag. 0.20E+00 2.4 0.00002713 -796.4337344893 1.03E-05 23 Broy./Diag. 0.20E+00 2.4 0.00003422 -796.4337910086 -5.65E-05 24 Broy./Diag. 0.20E+00 2.4 0.00001620 -796.4337622427 2.88E-05 25 Broy./Diag. 0.20E+00 2.4 0.00002494 -796.4337215532 4.07E-05 26 Broy./Diag. 0.20E+00 2.4 0.00002606 -796.4336754217 4.61E-05 27 Broy./Diag. 0.20E+00 2.4 0.00002518 -796.4336828748 -7.45E-06 28 Broy./Diag. 0.20E+00 2.4 0.00000903 -796.4337105710 -2.77E-05 29 Broy./Diag. 0.20E+00 2.4 0.00000457 -796.4337399591 -2.94E-05 30 Broy./Diag. 0.20E+00 2.4 0.00000338 -796.4337498045 -9.85E-06 31 Broy./Diag. 0.20E+00 2.4 0.00000206 -796.4337497210 8.35E-08 32 Broy./Diag. 0.20E+00 2.3 0.00000321 -796.4337462167 3.50E-06 33 Broy./Diag. 0.20E+00 2.4 0.00000335 -796.4337599320 -1.37E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000332 -796.4337791316 -1.92E-05 35 Broy./Diag. 0.20E+00 2.3 0.00000428 -796.4337996679 -2.05E-05 36 Broy./Diag. 0.20E+00 2.3 0.00000442 -796.4338086560 -8.99E-06 37 Broy./Diag. 0.20E+00 2.4 0.00000363 -796.4338099070 -1.25E-06 38 Broy./Diag. 0.20E+00 2.3 0.00000141 -796.4338082420 1.66E-06 39 Broy./Diag. 0.20E+00 2.4 0.00000125 -796.4338091340 -8.92E-07 40 Broy./Diag. 0.20E+00 2.4 0.00000066 -796.4338109385 -1.80E-06 *** SCF run converged in 40 steps *** Electronic density on regular grids: -264.0000000539 -0.0000000539 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000544 Total charge density g-space grids: -0.0000000544 Overlap energy of the core charge distribution: 0.00000024022880 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.09396648784184 Hartree energy: 273.02055648086758 Exchange-correlation energy: -125.06797451346827 Electronic entropic energy: -0.00023198772808 Fermi energy: 0.08210811612864 Total energy: -796.43381093845665 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.082670 -0.082670 2 Au 1 11.005813 -0.005813 3 Au 1 11.005951 -0.005951 4 Au 1 10.996096 0.003904 5 Au 1 11.013382 -0.013382 6 Au 1 10.988531 0.011469 7 Au 1 10.988799 0.011201 8 Au 1 10.877612 0.122388 9 Au 1 11.059562 -0.059562 10 Au 1 10.992937 0.007063 11 Au 1 10.992739 0.007261 12 Au 1 10.965386 0.034614 13 Au 1 10.985970 0.014030 14 Au 1 10.965663 0.034337 15 Au 1 10.965577 0.034423 16 Au 1 11.055661 -0.055661 17 Au 1 11.004967 -0.004967 18 Au 1 10.934501 0.065499 19 Au 1 10.934584 0.065416 20 Au 1 10.912663 0.087337 21 Au 1 11.069498 -0.069498 22 Au 1 11.063443 -0.063443 23 Au 1 11.063442 -0.063442 24 Au 1 11.074552 -0.074552 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.138 -0.138 2 Au 1 11.000 10.935 0.065 3 Au 1 11.000 10.935 0.065 4 Au 1 11.000 10.999 0.001 5 Au 1 11.000 11.047 -0.047 6 Au 1 11.000 10.994 0.006 7 Au 1 11.000 10.994 0.006 8 Au 1 11.000 10.973 0.027 9 Au 1 11.000 11.019 -0.019 10 Au 1 11.000 10.977 0.023 11 Au 1 11.000 10.977 0.023 12 Au 1 11.000 10.992 0.008 13 Au 1 11.000 11.017 -0.017 14 Au 1 11.000 10.999 0.001 15 Au 1 11.000 10.999 0.001 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.007 -0.007 18 Au 1 11.000 10.996 0.004 19 Au 1 11.000 10.996 0.004 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.433807820384118 -------- Informations at step = 23 ------------ Optimization Method = BFGS Total Energy = -796.4338078204 Real energy change = -0.0084666938 Predicted change in energy = -0.0083909729 Scaling factor = 0.2147283458 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 99.118 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1219321555 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0162606184 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0038503054 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 24 -------------------------- Step is scaled; Scaling factor = 0.26121 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.38144745 -796.4340397218 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.49007612 -796.2989933526 1.35E-01 3 Broy./Diag. 0.20E+00 2.2 0.08795351 -796.3261373180 -2.71E-02 4 Broy./Diag. 0.20E+00 2.3 0.00782080 -796.5763015887 -2.50E-01 5 Broy./Diag. 0.20E+00 2.3 0.00913415 -796.5185788973 5.77E-02 6 Broy./Diag. 0.20E+00 2.4 0.00258457 -796.4743829787 4.42E-02 7 Broy./Diag. 0.20E+00 2.4 0.00168144 -796.4772393940 -2.86E-03 8 Broy./Diag. 0.20E+00 2.4 0.00102201 -796.4689106203 8.33E-03 9 Broy./Diag. 0.20E+00 2.4 0.00072587 -796.4632347065 5.68E-03 10 Broy./Diag. 0.20E+00 2.5 0.00069046 -796.4616867787 1.55E-03 11 Broy./Diag. 0.20E+00 2.4 0.00076624 -796.4604157817 1.27E-03 12 Broy./Diag. 0.20E+00 2.4 0.00079385 -796.4547531873 5.66E-03 13 Broy./Diag. 0.20E+00 2.4 0.00039922 -796.4481053720 6.65E-03 14 Broy./Diag. 0.20E+00 2.4 0.00028904 -796.4440295470 4.08E-03 15 Broy./Diag. 0.20E+00 2.3 0.00017305 -796.4418286295 2.20E-03 16 Broy./Diag. 0.20E+00 2.4 0.00011122 -796.4414571775 3.71E-04 17 Broy./Diag. 0.20E+00 2.4 0.00011349 -796.4420118620 -5.55E-04 18 Broy./Diag. 0.20E+00 2.4 0.00004579 -796.4416837668 3.28E-04 19 Broy./Diag. 0.20E+00 2.4 0.00003650 -796.4417328185 -4.91E-05 20 Broy./Diag. 0.20E+00 2.4 0.00002061 -796.4415935393 1.39E-04 21 Broy./Diag. 0.20E+00 2.5 0.00004190 -796.4416311646 -3.76E-05 22 Broy./Diag. 0.20E+00 2.4 0.00004637 -796.4416679681 -3.68E-05 23 Broy./Diag. 0.20E+00 2.4 0.00004440 -796.4416770079 -9.04E-06 24 Broy./Diag. 0.20E+00 2.4 0.00002070 -796.4416146469 6.24E-05 25 Broy./Diag. 0.20E+00 2.4 0.00002980 -796.4415841912 3.05E-05 26 Broy./Diag. 0.20E+00 2.4 0.00002418 -796.4415507677 3.34E-05 27 Broy./Diag. 0.20E+00 2.5 0.00001786 -796.4415742397 -2.35E-05 28 Broy./Diag. 0.20E+00 2.4 0.00000673 -796.4416117834 -3.75E-05 29 Broy./Diag. 0.20E+00 2.3 0.00000268 -796.4416260265 -1.42E-05 30 Broy./Diag. 0.20E+00 2.4 0.00000211 -796.4416236452 2.38E-06 31 Broy./Diag. 0.20E+00 2.4 0.00000265 -796.4416226667 9.78E-07 32 Broy./Diag. 0.20E+00 2.4 0.00000366 -796.4416249148 -2.25E-06 33 Broy./Diag. 0.20E+00 2.4 0.00000401 -796.4416486630 -2.37E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000379 -796.4416736573 -2.50E-05 35 Broy./Diag. 0.20E+00 2.4 0.00000390 -796.4416875178 -1.39E-05 36 Broy./Diag. 0.20E+00 2.4 0.00000403 -796.4416897086 -2.19E-06 37 Broy./Diag. 0.20E+00 2.4 0.00000272 -796.4416885675 1.14E-06 38 Broy./Diag. 0.20E+00 2.4 0.00000106 -796.4416870795 1.49E-06 39 Broy./Diag. 0.20E+00 2.4 0.00000094 -796.4416892882 -2.21E-06 *** SCF run converged in 39 steps *** Electronic density on regular grids: -264.0000005340 -0.0000005340 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000005344 Total charge density g-space grids: -0.0000005344 Overlap energy of the core charge distribution: 0.00000022693960 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.10611265667796 Hartree energy: 272.98517349394143 Exchange-correlation energy: -125.05263648451867 Electronic entropic energy: -0.00021153576897 Fermi energy: 0.08325111869543 Total energy: -796.44168928824035 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.081797 -0.081797 2 Au 1 10.996539 0.003461 3 Au 1 10.996578 0.003422 4 Au 1 10.993810 0.006190 5 Au 1 11.003581 -0.003581 6 Au 1 10.995263 0.004737 7 Au 1 10.995636 0.004364 8 Au 1 10.893569 0.106431 9 Au 1 11.054880 -0.054880 10 Au 1 10.991457 0.008543 11 Au 1 10.991213 0.008787 12 Au 1 10.965575 0.034425 13 Au 1 10.982074 0.017926 14 Au 1 10.970510 0.029490 15 Au 1 10.970390 0.029610 16 Au 1 11.062753 -0.062753 17 Au 1 11.005103 -0.005103 18 Au 1 10.931441 0.068559 19 Au 1 10.931553 0.068447 20 Au 1 10.914478 0.085522 21 Au 1 11.070956 -0.070956 22 Au 1 11.062834 -0.062834 23 Au 1 11.062834 -0.062834 24 Au 1 11.075177 -0.075177 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.123 -0.123 2 Au 1 11.000 10.938 0.062 3 Au 1 11.000 10.938 0.062 4 Au 1 11.000 11.002 -0.002 5 Au 1 11.000 11.048 -0.048 6 Au 1 11.000 10.995 0.005 7 Au 1 11.000 10.995 0.005 8 Au 1 11.000 10.973 0.027 9 Au 1 11.000 11.020 -0.020 10 Au 1 11.000 10.975 0.025 11 Au 1 11.000 10.974 0.026 12 Au 1 11.000 10.995 0.005 13 Au 1 11.000 11.015 -0.015 14 Au 1 11.000 11.000 -0.000 15 Au 1 11.000 11.000 -0.000 16 Au 1 11.000 11.014 -0.014 17 Au 1 11.000 11.008 -0.008 18 Au 1 11.000 10.995 0.005 19 Au 1 11.000 10.995 0.005 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.005 -0.005 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 10.998 0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.441685012467019 -------- Informations at step = 24 ------------ Optimization Method = BFGS Total Energy = -796.4416850125 Real energy change = -0.0078771921 Predicted change in energy = -0.0077163365 Scaling factor = 0.2612108698 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 97.562 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1283806267 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0149605068 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0035613698 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 25 -------------------------- Step is scaled; Scaling factor = 0.29769 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.39557900 -796.4428660525 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.50129144 -796.2584881066 1.84E-01 3 Broy./Diag. 0.20E+00 2.3 0.08218261 -796.3599714294 -1.01E-01 4 Broy./Diag. 0.20E+00 2.3 0.00847703 -796.5588056888 -1.99E-01 5 Broy./Diag. 0.20E+00 2.3 0.01348268 -796.5053863373 5.34E-02 6 Broy./Diag. 0.20E+00 2.4 0.00493114 -796.4701842763 3.52E-02 7 Broy./Diag. 0.20E+00 2.4 0.00252962 -796.4771748576 -6.99E-03 8 Broy./Diag. 0.20E+00 2.4 0.00092721 -796.4713798740 5.79E-03 9 Broy./Diag. 0.20E+00 2.4 0.00087505 -796.4683679164 3.01E-03 10 Broy./Diag. 0.20E+00 2.3 0.00063706 -796.4670935506 1.27E-03 11 Broy./Diag. 0.20E+00 2.4 0.00085188 -796.4652253022 1.87E-03 12 Broy./Diag. 0.20E+00 2.4 0.00039254 -796.4578132012 7.41E-03 13 Broy./Diag. 0.20E+00 2.4 0.00041905 -796.4545168350 3.30E-03 14 Broy./Diag. 0.20E+00 2.3 0.00031883 -796.4506252402 3.89E-03 15 Broy./Diag. 0.20E+00 2.3 0.00018266 -796.4488416682 1.78E-03 16 Broy./Diag. 0.20E+00 2.4 0.00011411 -796.4486091621 2.33E-04 17 Broy./Diag. 0.20E+00 2.4 0.00011357 -796.4488134186 -2.04E-04 18 Broy./Diag. 0.20E+00 2.3 0.00006262 -796.4486029670 2.10E-04 19 Broy./Diag. 0.20E+00 2.4 0.00005429 -796.4484124730 1.90E-04 20 Broy./Diag. 0.20E+00 2.4 0.00004364 -796.4481178226 2.95E-04 21 Broy./Diag. 0.20E+00 2.4 0.00003475 -796.4481559870 -3.82E-05 22 Broy./Diag. 0.20E+00 2.4 0.00004677 -796.4482916479 -1.36E-04 23 Broy./Diag. 0.20E+00 2.4 0.00004576 -796.4483944068 -1.03E-04 24 Broy./Diag. 0.20E+00 2.3 0.00003150 -796.4483839248 1.05E-05 25 Broy./Diag. 0.20E+00 2.3 0.00002233 -796.4483485711 3.54E-05 26 Broy./Diag. 0.20E+00 2.4 0.00001421 -796.4482908196 5.78E-05 27 Broy./Diag. 0.20E+00 2.4 0.00000865 -796.4482971543 -6.33E-06 28 Broy./Diag. 0.20E+00 2.3 0.00000420 -796.4483302639 -3.31E-05 29 Broy./Diag. 0.20E+00 2.3 0.00000397 -796.4483695137 -3.92E-05 30 Broy./Diag. 0.20E+00 2.4 0.00000427 -796.4483895029 -2.00E-05 31 Broy./Diag. 0.20E+00 2.4 0.00000603 -796.4483946265 -5.12E-06 32 Broy./Diag. 0.20E+00 2.3 0.00000748 -796.4483936930 9.34E-07 33 Broy./Diag. 0.20E+00 2.4 0.00000737 -796.4484127206 -1.90E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000456 -796.4484349972 -2.23E-05 35 Broy./Diag. 0.20E+00 2.3 0.00000300 -796.4484495088 -1.45E-05 36 Broy./Diag. 0.20E+00 2.5 0.00000194 -796.4484536718 -4.16E-06 37 Broy./Diag. 0.20E+00 2.6 0.00000128 -796.4484532061 4.66E-07 38 Broy./Diag. 0.20E+00 2.6 0.00000076 -796.4484514352 1.77E-06 *** SCF run converged in 38 steps *** Electronic density on regular grids: -263.9999996043 0.0000003957 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000003953 Total charge density g-space grids: 0.0000003953 Overlap energy of the core charge distribution: 0.00000021520398 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.13148184946527 Hartree energy: 272.94409301724227 Exchange-correlation energy: -125.04367244518372 Electronic entropic energy: -0.00022642535525 Fermi energy: 0.08447587084208 Total energy: -796.44845143517341 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.079777 -0.079777 2 Au 1 10.986064 0.013936 3 Au 1 10.985749 0.014251 4 Au 1 10.995092 0.004908 5 Au 1 10.994792 0.005208 6 Au 1 11.000213 -0.000213 7 Au 1 11.000722 -0.000722 8 Au 1 10.913625 0.086375 9 Au 1 11.051644 -0.051644 10 Au 1 10.988802 0.011198 11 Au 1 10.988481 0.011519 12 Au 1 10.965269 0.034731 13 Au 1 10.979246 0.020754 14 Au 1 10.975779 0.024221 15 Au 1 10.975600 0.024400 16 Au 1 11.068611 -0.068611 17 Au 1 11.004873 -0.004873 18 Au 1 10.927983 0.072017 19 Au 1 10.928138 0.071862 20 Au 1 10.916489 0.083511 21 Au 1 11.072516 -0.072516 22 Au 1 11.062424 -0.062424 23 Au 1 11.062428 -0.062428 24 Au 1 11.075681 -0.075681 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.106 -0.106 2 Au 1 11.000 10.942 0.058 3 Au 1 11.000 10.942 0.058 4 Au 1 11.000 11.005 -0.005 5 Au 1 11.000 11.049 -0.049 6 Au 1 11.000 10.997 0.003 7 Au 1 11.000 10.997 0.003 8 Au 1 11.000 10.974 0.026 9 Au 1 11.000 11.022 -0.022 10 Au 1 11.000 10.972 0.028 11 Au 1 11.000 10.972 0.028 12 Au 1 11.000 10.997 0.003 13 Au 1 11.000 11.014 -0.014 14 Au 1 11.000 11.001 -0.001 15 Au 1 11.000 11.001 -0.001 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.008 -0.008 18 Au 1 11.000 10.995 0.005 19 Au 1 11.000 10.995 0.005 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.006 -0.006 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.448447688495776 -------- Informations at step = 25 ------------ Optimization Method = BFGS Total Energy = -796.4484476885 Real energy change = -0.0067626760 Predicted change in energy = -0.0066817865 Scaling factor = 0.2976884478 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 94.995 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1305255839 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0122753423 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0030207697 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 26 -------------------------- Step is scaled; Scaling factor = 0.39146 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.40422161 -796.4504746305 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.50727239 -796.2387234716 2.12E-01 3 Broy./Diag. 0.20E+00 2.2 0.08068821 -796.4007291075 -1.62E-01 4 Broy./Diag. 0.20E+00 2.3 0.01072999 -796.5495540503 -1.49E-01 5 Broy./Diag. 0.20E+00 2.3 0.01828586 -796.4977394415 5.18E-02 6 Broy./Diag. 0.20E+00 2.3 0.00647947 -796.4682648153 2.95E-02 7 Broy./Diag. 0.20E+00 2.4 0.00342141 -796.4773809356 -9.12E-03 8 Broy./Diag. 0.20E+00 2.3 0.00084569 -796.4725779429 4.80E-03 9 Broy./Diag. 0.20E+00 2.3 0.00082852 -796.4712899640 1.29E-03 10 Broy./Diag. 0.20E+00 2.4 0.00051748 -796.4709949417 2.95E-04 11 Broy./Diag. 0.20E+00 2.3 0.00071041 -796.4696164484 1.38E-03 12 Broy./Diag. 0.20E+00 2.5 0.00052095 -796.4643296946 5.29E-03 13 Broy./Diag. 0.20E+00 2.6 0.00038104 -796.4592936033 5.04E-03 14 Broy./Diag. 0.20E+00 2.7 0.00025936 -796.4556681635 3.63E-03 15 Broy./Diag. 0.20E+00 2.6 0.00029484 -796.4544661557 1.20E-03 16 Broy./Diag. 0.20E+00 2.6 0.00020723 -796.4542698983 1.96E-04 17 Broy./Diag. 0.20E+00 2.6 0.00016470 -796.4538523163 4.18E-04 18 Broy./Diag. 0.20E+00 2.6 0.00010666 -796.4536322585 2.20E-04 19 Broy./Diag. 0.20E+00 2.6 0.00008414 -796.4533621440 2.70E-04 20 Broy./Diag. 0.20E+00 2.6 0.00004353 -796.4533800195 -1.79E-05 21 Broy./Diag. 0.20E+00 2.7 0.00004083 -796.4533984105 -1.84E-05 22 Broy./Diag. 0.20E+00 2.6 0.00003874 -796.4535097002 -1.11E-04 23 Broy./Diag. 0.20E+00 2.6 0.00002949 -796.4535523088 -4.26E-05 24 Broy./Diag. 0.20E+00 2.6 0.00003050 -796.4535071736 4.51E-05 25 Broy./Diag. 0.20E+00 2.6 0.00001216 -796.4534203384 8.68E-05 26 Broy./Diag. 0.20E+00 2.7 0.00001077 -796.4533919948 2.83E-05 27 Broy./Diag. 0.20E+00 2.6 0.00000382 -796.4533844731 7.52E-06 28 Broy./Diag. 0.20E+00 2.7 0.00000408 -796.4534151735 -3.07E-05 29 Broy./Diag. 0.20E+00 2.7 0.00000245 -796.4534385182 -2.33E-05 30 Broy./Diag. 0.20E+00 2.6 0.00000355 -796.4534355643 2.95E-06 31 Broy./Diag. 0.20E+00 2.6 0.00000154 -796.4534270499 8.51E-06 32 Broy./Diag. 0.20E+00 2.3 0.00000236 -796.4534273382 -2.88E-07 33 Broy./Diag. 0.20E+00 2.3 0.00000324 -796.4534374659 -1.01E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000430 -796.4534595017 -2.20E-05 35 Broy./Diag. 0.20E+00 2.4 0.00000357 -796.4534758664 -1.64E-05 36 Broy./Diag. 0.20E+00 2.4 0.00000247 -796.4534806994 -4.83E-06 37 Broy./Diag. 0.20E+00 2.3 0.00000191 -796.4534796907 1.01E-06 38 Broy./Diag. 0.20E+00 2.4 0.00000150 -796.4534819397 -2.25E-06 39 Broy./Diag. 0.20E+00 2.3 0.00000110 -796.4534841875 -2.25E-06 40 Broy./Diag. 0.20E+00 2.3 0.00000122 -796.4534869205 -2.73E-06 41 Broy./Diag. 0.20E+00 2.4 0.00000040 -796.4534875724 -6.52E-07 *** SCF run converged in 41 steps *** Electronic density on regular grids: -264.0000001182 -0.0000001182 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000001187 Total charge density g-space grids: -0.0000001187 Overlap energy of the core charge distribution: 0.00000021069370 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.16951222332301 Hartree energy: 272.89934478205436 Exchange-correlation energy: -125.04195095752235 Electronic entropic energy: -0.00026618489277 Fermi energy: 0.08542443604004 Total energy: -796.45348757238764 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.077803 -0.077803 2 Au 1 10.975941 0.024059 3 Au 1 10.974799 0.025201 4 Au 1 10.999059 0.000941 5 Au 1 10.985585 0.014415 6 Au 1 11.002740 -0.002740 7 Au 1 11.003383 -0.003383 8 Au 1 10.936256 0.063744 9 Au 1 11.049049 -0.049049 10 Au 1 10.985739 0.014261 11 Au 1 10.985272 0.014728 12 Au 1 10.964754 0.035246 13 Au 1 10.978002 0.021998 14 Au 1 10.981419 0.018581 15 Au 1 10.981135 0.018865 16 Au 1 11.073311 -0.073311 17 Au 1 11.004136 -0.004136 18 Au 1 10.924350 0.075650 19 Au 1 10.924581 0.075419 20 Au 1 10.918502 0.081498 21 Au 1 11.074054 -0.074054 22 Au 1 11.062121 -0.062121 23 Au 1 11.062131 -0.062131 24 Au 1 11.075879 -0.075879 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.091 -0.091 2 Au 1 11.000 10.946 0.054 3 Au 1 11.000 10.946 0.054 4 Au 1 11.000 11.009 -0.009 5 Au 1 11.000 11.047 -0.047 6 Au 1 11.000 10.998 0.002 7 Au 1 11.000 10.998 0.002 8 Au 1 11.000 10.975 0.025 9 Au 1 11.000 11.024 -0.024 10 Au 1 11.000 10.970 0.030 11 Au 1 11.000 10.970 0.030 12 Au 1 11.000 10.999 0.001 13 Au 1 11.000 11.013 -0.013 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 11.002 -0.002 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.994 0.006 19 Au 1 11.000 10.994 0.006 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.007 -0.007 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 11.000 0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.453481533888294 -------- Informations at step = 26 ------------ Optimization Method = BFGS Total Energy = -796.4534815339 Real energy change = -0.0050338454 Predicted change in energy = -0.0049684287 Scaling factor = 0.3914552890 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 106.294 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1257839341 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0078365169 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0022112358 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 27 -------------------------- Step is scaled; Scaling factor = 0.58348 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.40401509 -796.4549094458 -7.96E+02 2 Broy./Diag. 0.20E+00 2.2 0.50478529 -796.2323988757 2.23E-01 3 Broy./Diag. 0.20E+00 2.3 0.08286245 -796.4361109237 -2.04E-01 4 Broy./Diag. 0.20E+00 2.4 0.01348246 -796.5396919248 -1.04E-01 5 Broy./Diag. 0.20E+00 2.4 0.02182062 -796.4914823461 4.82E-02 6 Broy./Diag. 0.20E+00 2.5 0.00688892 -796.4684042808 2.31E-02 7 Broy./Diag. 0.20E+00 2.5 0.00388154 -796.4784625414 -1.01E-02 8 Broy./Diag. 0.20E+00 2.4 0.00124797 -796.4739152248 4.55E-03 9 Broy./Diag. 0.20E+00 2.4 0.00067568 -796.4724112151 1.50E-03 10 Broy./Diag. 0.20E+00 2.5 0.00053955 -796.4730440099 -6.33E-04 11 Broy./Diag. 0.20E+00 2.4 0.00054842 -796.4723969454 6.47E-04 12 Broy./Diag. 0.20E+00 2.4 0.00071412 -796.4691165427 3.28E-03 13 Broy./Diag. 0.20E+00 2.4 0.00033704 -796.4632894597 5.83E-03 14 Broy./Diag. 0.20E+00 2.5 0.00033113 -796.4598792301 3.41E-03 15 Broy./Diag. 0.20E+00 2.5 0.00034241 -796.4581079036 1.77E-03 16 Broy./Diag. 0.20E+00 2.5 0.00023874 -796.4578161784 2.92E-04 17 Broy./Diag. 0.20E+00 2.4 0.00017723 -796.4572178700 5.98E-04 18 Broy./Diag. 0.20E+00 2.4 0.00011137 -796.4568855964 3.32E-04 19 Broy./Diag. 0.20E+00 2.4 0.00009976 -796.4565211797 3.64E-04 20 Broy./Diag. 0.20E+00 2.4 0.00005785 -796.4564248868 9.63E-05 21 Broy./Diag. 0.20E+00 2.4 0.00005862 -796.4564281817 -3.29E-06 22 Broy./Diag. 0.20E+00 2.4 0.00003000 -796.4565704053 -1.42E-04 23 Broy./Diag. 0.20E+00 2.5 0.00003002 -796.4566565098 -8.61E-05 24 Broy./Diag. 0.20E+00 2.4 0.00002253 -796.4566695993 -1.31E-05 25 Broy./Diag. 0.20E+00 2.4 0.00001366 -796.4566095363 6.01E-05 26 Broy./Diag. 0.20E+00 2.4 0.00001173 -796.4565802684 2.93E-05 27 Broy./Diag. 0.20E+00 2.4 0.00000387 -796.4565807689 -5.01E-07 28 Broy./Diag. 0.20E+00 2.4 0.00000369 -796.4566222048 -4.14E-05 29 Broy./Diag. 0.20E+00 2.4 0.00000166 -796.4566594390 -3.72E-05 30 Broy./Diag. 0.20E+00 2.5 0.00000487 -796.4566565390 2.90E-06 31 Broy./Diag. 0.20E+00 2.5 0.00000295 -796.4566482172 8.32E-06 32 Broy./Diag. 0.20E+00 2.5 0.00000373 -796.4566494847 -1.27E-06 33 Broy./Diag. 0.20E+00 2.4 0.00000492 -796.4566627998 -1.33E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000500 -796.4566883913 -2.56E-05 35 Broy./Diag. 0.20E+00 2.4 0.00000326 -796.4567054340 -1.70E-05 36 Broy./Diag. 0.20E+00 2.4 0.00000200 -796.4567091748 -3.74E-06 37 Broy./Diag. 0.20E+00 2.4 0.00000122 -796.4567072916 1.88E-06 38 Broy./Diag. 0.20E+00 2.5 0.00000120 -796.4567074543 -1.63E-07 39 Broy./Diag. 0.20E+00 2.4 0.00000077 -796.4567085360 -1.08E-06 *** SCF run converged in 39 steps *** Electronic density on regular grids: -263.9999999704 0.0000000296 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000292 Total charge density g-space grids: 0.0000000292 Overlap energy of the core charge distribution: 0.00000021596809 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.21465246328398 Hartree energy: 272.85280048091857 Exchange-correlation energy: -125.04373518843929 Electronic entropic energy: -0.00029886217736 Fermi energy: 0.08586137433648 Total energy: -796.45670853604145 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.077502 -0.077502 2 Au 1 10.967292 0.032708 3 Au 1 10.964445 0.035555 4 Au 1 11.004904 -0.004904 5 Au 1 10.975012 0.024988 6 Au 1 11.003016 -0.003016 7 Au 1 11.003623 -0.003623 8 Au 1 10.959017 0.040983 9 Au 1 11.046179 -0.046179 10 Au 1 10.982558 0.017442 11 Au 1 10.981774 0.018226 12 Au 1 10.964887 0.035113 13 Au 1 10.977835 0.022165 14 Au 1 10.987689 0.012311 15 Au 1 10.987184 0.012816 16 Au 1 11.077313 -0.077313 17 Au 1 11.002666 -0.002666 18 Au 1 10.920799 0.079201 19 Au 1 10.921171 0.078829 20 Au 1 10.920580 0.079420 21 Au 1 11.075589 -0.075589 22 Au 1 11.061754 -0.061754 23 Au 1 11.061777 -0.061777 24 Au 1 11.075434 -0.075434 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.079 -0.079 2 Au 1 11.000 10.949 0.051 3 Au 1 11.000 10.949 0.051 4 Au 1 11.000 11.013 -0.013 5 Au 1 11.000 11.042 -0.042 6 Au 1 11.000 10.997 0.003 7 Au 1 11.000 10.997 0.003 8 Au 1 11.000 10.978 0.022 9 Au 1 11.000 11.027 -0.027 10 Au 1 11.000 10.967 0.033 11 Au 1 11.000 10.967 0.033 12 Au 1 11.000 11.002 -0.002 13 Au 1 11.000 11.012 -0.012 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 11.003 -0.003 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.994 0.006 19 Au 1 11.000 10.994 0.006 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.007 -0.007 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 11.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.456705706380149 -------- Informations at step = 27 ------------ Optimization Method = BFGS Total Energy = -796.4567057064 Real energy change = -0.0032241725 Predicted change in energy = -0.0030670977 Scaling factor = 0.5834849021 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 99.581 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1225548445 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0054561698 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0014391693 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 28 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.39056660 -796.4561647514 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.48731013 -796.2445039637 2.12E-01 3 Broy./Diag. 0.20E+00 2.3 0.08492835 -796.4607443872 -2.16E-01 4 Broy./Diag. 0.20E+00 2.3 0.01438709 -796.5253820724 -6.46E-02 5 Broy./Diag. 0.20E+00 2.3 0.02268261 -796.4860328832 3.93E-02 6 Broy./Diag. 0.20E+00 2.3 0.00589597 -796.4696704322 1.64E-02 7 Broy./Diag. 0.20E+00 2.4 0.00345768 -796.4790583453 -9.39E-03 8 Broy./Diag. 0.20E+00 2.3 0.00149913 -796.4748824328 4.18E-03 9 Broy./Diag. 0.20E+00 2.3 0.00074379 -796.4729184149 1.96E-03 10 Broy./Diag. 0.20E+00 2.4 0.00052291 -796.4736324010 -7.14E-04 11 Broy./Diag. 0.20E+00 2.3 0.00048648 -796.4730275049 6.05E-04 12 Broy./Diag. 0.20E+00 2.3 0.00077158 -796.4700306201 3.00E-03 13 Broy./Diag. 0.20E+00 2.4 0.00030217 -796.4645815890 5.45E-03 14 Broy./Diag. 0.20E+00 2.3 0.00033322 -796.4618928429 2.69E-03 15 Broy./Diag. 0.20E+00 2.3 0.00031619 -796.4599857574 1.91E-03 16 Broy./Diag. 0.20E+00 2.4 0.00020103 -796.4595199811 4.66E-04 17 Broy./Diag. 0.20E+00 2.3 0.00015740 -796.4588706133 6.49E-04 18 Broy./Diag. 0.20E+00 2.3 0.00009216 -796.4585237144 3.47E-04 19 Broy./Diag. 0.20E+00 2.3 0.00008759 -796.4582726395 2.51E-04 20 Broy./Diag. 0.20E+00 2.3 0.00004615 -796.4582408398 3.18E-05 21 Broy./Diag. 0.20E+00 2.5 0.00005232 -796.4582606541 -1.98E-05 22 Broy./Diag. 0.20E+00 2.6 0.00002502 -796.4583876282 -1.27E-04 23 Broy./Diag. 0.20E+00 2.7 0.00002552 -796.4584467825 -5.92E-05 24 Broy./Diag. 0.20E+00 2.6 0.00002022 -796.4584562181 -9.44E-06 25 Broy./Diag. 0.20E+00 2.6 0.00001098 -796.4584156832 4.05E-05 26 Broy./Diag. 0.20E+00 2.4 0.00001147 -796.4583982973 1.74E-05 27 Broy./Diag. 0.20E+00 2.3 0.00000380 -796.4584034967 -5.20E-06 28 Broy./Diag. 0.20E+00 2.4 0.00000329 -796.4584335243 -3.00E-05 29 Broy./Diag. 0.20E+00 2.3 0.00000119 -796.4584572386 -2.37E-05 30 Broy./Diag. 0.20E+00 2.3 0.00000348 -796.4584513083 5.93E-06 31 Broy./Diag. 0.20E+00 2.4 0.00000222 -796.4584434060 7.90E-06 32 Broy./Diag. 0.20E+00 2.3 0.00000273 -796.4584468277 -3.42E-06 33 Broy./Diag. 0.20E+00 2.3 0.00000431 -796.4584592622 -1.24E-05 34 Broy./Diag. 0.20E+00 2.4 0.00000419 -796.4584796310 -2.04E-05 35 Broy./Diag. 0.20E+00 2.3 0.00000238 -796.4584911592 -1.15E-05 36 Broy./Diag. 0.20E+00 2.5 0.00000175 -796.4584929110 -1.75E-06 37 Broy./Diag. 0.20E+00 2.6 0.00000112 -796.4584919532 9.58E-07 38 Broy./Diag. 0.20E+00 2.6 0.00000092 -796.4584930018 -1.05E-06 *** SCF run converged in 38 steps *** Electronic density on regular grids: -263.9999999650 0.0000000350 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000345 Total charge density g-space grids: 0.0000000345 Overlap energy of the core charge distribution: 0.00000023626348 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.25903853090398 Hartree energy: 272.80687519591174 Exchange-correlation energy: -125.04398110240304 Electronic entropic energy: -0.00029821690354 Fermi energy: 0.08588589905255 Total energy: -796.45849300181158 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.077341 -0.077341 2 Au 1 10.961832 0.038168 3 Au 1 10.954989 0.045011 4 Au 1 11.010730 -0.010730 5 Au 1 10.963172 0.036828 6 Au 1 11.003393 -0.003393 7 Au 1 11.003033 -0.003033 8 Au 1 10.979676 0.020324 9 Au 1 11.041647 -0.041647 10 Au 1 10.979393 0.020607 11 Au 1 10.977815 0.022185 12 Au 1 10.966107 0.033893 13 Au 1 10.978591 0.021409 14 Au 1 10.994967 0.005033 15 Au 1 10.993898 0.006102 16 Au 1 11.081106 -0.081106 17 Au 1 11.000793 -0.000793 18 Au 1 10.917166 0.082834 19 Au 1 10.917843 0.082157 20 Au 1 10.922436 0.077564 21 Au 1 11.076991 -0.076991 22 Au 1 11.061243 -0.061243 23 Au 1 11.061297 -0.061297 24 Au 1 11.074542 -0.074542 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.070 -0.070 2 Au 1 11.000 10.953 0.047 3 Au 1 11.000 10.953 0.047 4 Au 1 11.000 11.017 -0.017 5 Au 1 11.000 11.035 -0.035 6 Au 1 11.000 10.994 0.006 7 Au 1 11.000 10.995 0.005 8 Au 1 11.000 10.982 0.018 9 Au 1 11.000 11.031 -0.031 10 Au 1 11.000 10.964 0.036 11 Au 1 11.000 10.964 0.036 12 Au 1 11.000 11.006 -0.006 13 Au 1 11.000 11.012 -0.012 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 10.993 0.007 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.008 -0.008 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 11.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.458492077220171 -------- Informations at step = 28 ------------ Optimization Method = BFGS Total Energy = -796.4584920772 Real energy change = -0.0017863708 Predicted change in energy = -0.0013358502 Scaling factor = 0.5834849021 Step size = 0.4661855636 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 95.605 Convergence check : Max. step size = 0.4661855636 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1249429809 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0053734631 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0014600406 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 29 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.27404062 -796.4560242393 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.30388971 -796.4073424790 4.87E-02 3 Broy./Diag. 0.20E+00 2.2 0.04932598 -796.4437148285 -3.64E-02 4 Broy./Diag. 0.20E+00 2.3 0.00979134 -796.4736658876 -3.00E-02 5 Broy./Diag. 0.20E+00 2.3 0.00995649 -796.4604946422 1.32E-02 6 Broy./Diag. 0.20E+00 2.3 0.00423598 -796.4654670808 -4.97E-03 7 Broy./Diag. 0.20E+00 2.3 0.00100801 -796.4744742264 -9.01E-03 8 Broy./Diag. 0.20E+00 2.5 0.00039002 -796.4721237116 2.35E-03 9 Broy./Diag. 0.20E+00 2.3 0.00041666 -796.4710981580 1.03E-03 10 Broy./Diag. 0.20E+00 2.4 0.00035245 -796.4698068299 1.29E-03 11 Broy./Diag. 0.20E+00 2.3 0.00039458 -796.4681661114 1.64E-03 12 Broy./Diag. 0.20E+00 2.3 0.00040920 -796.4652818360 2.88E-03 13 Broy./Diag. 0.20E+00 2.3 0.00024714 -796.4634064474 1.88E-03 14 Broy./Diag. 0.20E+00 2.3 0.00018303 -796.4619918714 1.41E-03 15 Broy./Diag. 0.20E+00 2.5 0.00017761 -796.4610253065 9.67E-04 16 Broy./Diag. 0.20E+00 2.6 0.00010155 -796.4603531437 6.72E-04 17 Broy./Diag. 0.20E+00 2.4 0.00005116 -796.4600457323 3.07E-04 18 Broy./Diag. 0.20E+00 2.3 0.00002622 -796.4600576884 -1.20E-05 19 Broy./Diag. 0.20E+00 2.3 0.00002856 -796.4600370993 2.06E-05 20 Broy./Diag. 0.20E+00 2.3 0.00002516 -796.4601092070 -7.21E-05 21 Broy./Diag. 0.20E+00 2.3 0.00002068 -796.4601137668 -4.56E-06 22 Broy./Diag. 0.20E+00 2.3 0.00001221 -796.4601235981 -9.83E-06 23 Broy./Diag. 0.20E+00 2.3 0.00001125 -796.4601180328 5.57E-06 24 Broy./Diag. 0.20E+00 2.3 0.00001503 -796.4601129899 5.04E-06 25 Broy./Diag. 0.20E+00 2.3 0.00000565 -796.4601057655 7.22E-06 26 Broy./Diag. 0.20E+00 2.4 0.00000399 -796.4601132257 -7.46E-06 27 Broy./Diag. 0.20E+00 2.3 0.00000147 -796.4601165016 -3.28E-06 28 Broy./Diag. 0.20E+00 2.3 0.00000173 -796.4601163742 1.27E-07 29 Broy./Diag. 0.20E+00 2.3 0.00000094 -796.4601182859 -1.91E-06 *** SCF run converged in 29 steps *** Electronic density on regular grids: -263.9999981159 0.0000018841 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000018837 Total charge density g-space grids: 0.0000018837 Overlap energy of the core charge distribution: 0.00000024802749 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.27989433975387 Hartree energy: 272.77743452021133 Exchange-correlation energy: -125.03704683948057 Electronic entropic energy: -0.00027290628485 Fermi energy: 0.08579020014145 Total energy: -796.46011828591588 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.075663 -0.075663 2 Au 1 10.961896 0.038104 3 Au 1 10.947978 0.052022 4 Au 1 11.013328 -0.013328 5 Au 1 10.953986 0.046014 6 Au 1 11.006115 -0.006115 7 Au 1 11.002867 -0.002867 8 Au 1 10.992183 0.007817 9 Au 1 11.037014 -0.037014 10 Au 1 10.976996 0.023004 11 Au 1 10.973929 0.026071 12 Au 1 10.968138 0.031862 13 Au 1 10.979406 0.020594 14 Au 1 11.001551 -0.001551 15 Au 1 10.999270 0.000730 16 Au 1 11.084106 -0.084106 17 Au 1 10.999037 0.000963 18 Au 1 10.914256 0.085744 19 Au 1 10.915467 0.084533 20 Au 1 10.923623 0.076377 21 Au 1 11.077958 -0.077958 22 Au 1 11.060769 -0.060769 23 Au 1 11.060886 -0.060886 24 Au 1 11.073576 -0.073576 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.065 -0.065 2 Au 1 11.000 10.955 0.045 3 Au 1 11.000 10.955 0.045 4 Au 1 11.000 11.020 -0.020 5 Au 1 11.000 11.029 -0.029 6 Au 1 11.000 10.991 0.009 7 Au 1 11.000 10.992 0.008 8 Au 1 11.000 10.988 0.012 9 Au 1 11.000 11.035 -0.035 10 Au 1 11.000 10.962 0.038 11 Au 1 11.000 10.962 0.038 12 Au 1 11.000 11.010 -0.010 13 Au 1 11.000 11.011 -0.011 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.005 -0.005 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 10.993 0.007 20 Au 1 11.000 10.994 0.006 21 Au 1 11.000 11.009 -0.009 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.460146142191888 -------- Informations at step = 29 ------------ Optimization Method = BFGS Total Energy = -796.4601461422 Real energy change = -0.0016540650 Predicted change in energy = -0.0009094364 Scaling factor = 0.5834849021 Step size = 0.4033474967 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 72.605 Convergence check : Max. step size = 0.4033474967 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1041954163 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0068250951 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0019019282 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 30 -------------------------- Step is scaled; Scaling factor = 0.11507 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.25004136 -796.4568558515 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.26000468 -796.4467201680 1.01E-02 3 Broy./Diag. 0.20E+00 2.2 0.04142307 -796.4343213918 1.24E-02 4 Broy./Diag. 0.20E+00 2.3 0.00872255 -796.4675454131 -3.32E-02 5 Broy./Diag. 0.20E+00 2.3 0.00648870 -796.4600609925 7.48E-03 6 Broy./Diag. 0.20E+00 2.3 0.00225689 -796.4700888449 -1.00E-02 7 Broy./Diag. 0.20E+00 2.4 0.00053577 -796.4774380250 -7.35E-03 8 Broy./Diag. 0.20E+00 2.3 0.00036522 -796.4745718766 2.87E-03 9 Broy./Diag. 0.20E+00 2.3 0.00036343 -796.4726658805 1.91E-03 10 Broy./Diag. 0.20E+00 2.4 0.00034041 -796.4709135482 1.75E-03 11 Broy./Diag. 0.20E+00 2.3 0.00065954 -796.4692946295 1.62E-03 12 Broy./Diag. 0.20E+00 2.3 0.00020567 -796.4665114824 2.78E-03 13 Broy./Diag. 0.20E+00 2.3 0.00029975 -796.4658482185 6.63E-04 14 Broy./Diag. 0.20E+00 2.3 0.00015018 -796.4640267636 1.82E-03 15 Broy./Diag. 0.20E+00 2.3 0.00010768 -796.4630821677 9.45E-04 16 Broy./Diag. 0.20E+00 2.3 0.00004577 -796.4624351541 6.47E-04 17 Broy./Diag. 0.20E+00 2.3 0.00005216 -796.4623463065 8.88E-05 18 Broy./Diag. 0.20E+00 2.3 0.00002416 -796.4623395113 6.80E-06 19 Broy./Diag. 0.20E+00 2.3 0.00002072 -796.4623774018 -3.79E-05 20 Broy./Diag. 0.20E+00 2.3 0.00002290 -796.4623495222 2.79E-05 21 Broy./Diag. 0.20E+00 2.6 0.00000857 -796.4623252622 2.43E-05 22 Broy./Diag. 0.20E+00 2.6 0.00001267 -796.4622884539 3.68E-05 23 Broy./Diag. 0.20E+00 2.4 0.00000894 -796.4623438946 -5.54E-05 24 Broy./Diag. 0.20E+00 2.5 0.00000812 -796.4624048495 -6.10E-05 25 Broy./Diag. 0.20E+00 2.6 0.00000542 -796.4624811999 -7.64E-05 26 Broy./Diag. 0.20E+00 2.6 0.00000402 -796.4625035855 -2.24E-05 27 Broy./Diag. 0.20E+00 2.3 0.00000371 -796.4625109833 -7.40E-06 28 Broy./Diag. 0.20E+00 2.3 0.00000389 -796.4625208782 -9.89E-06 29 Broy./Diag. 0.20E+00 2.3 0.00000397 -796.4625398090 -1.89E-05 30 Broy./Diag. 0.20E+00 2.3 0.00000158 -796.4625472837 -7.47E-06 31 Broy./Diag. 0.20E+00 2.3 0.00000345 -796.4625545519 -7.27E-06 32 Broy./Diag. 0.20E+00 2.4 0.00000367 -796.4625561052 -1.55E-06 33 Broy./Diag. 0.20E+00 2.3 0.00000405 -796.4625592090 -3.10E-06 34 Broy./Diag. 0.20E+00 2.3 0.00000150 -796.4625623185 -3.11E-06 35 Broy./Diag. 0.20E+00 2.4 0.00000060 -796.4625634334 -1.11E-06 *** SCF run converged in 35 steps *** Electronic density on regular grids: -263.9999995197 0.0000004803 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000004798 Total charge density g-space grids: 0.0000004798 Overlap energy of the core charge distribution: 0.00000026537301 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.29410322268137 Hartree energy: 272.75127326647709 Exchange-correlation energy: -125.02756690336760 Electronic entropic energy: -0.00024563901140 Fermi energy: 0.08546963763129 Total energy: -796.46256343342873 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.073775 -0.073775 2 Au 1 10.964956 0.035044 3 Au 1 10.941289 0.058711 4 Au 1 11.013184 -0.013184 5 Au 1 10.946229 0.053771 6 Au 1 11.010590 -0.010590 7 Au 1 11.001590 -0.001590 8 Au 1 11.003600 -0.003600 9 Au 1 11.030071 -0.030071 10 Au 1 10.974733 0.025267 11 Au 1 10.969521 0.030479 12 Au 1 10.971253 0.028747 13 Au 1 10.980875 0.019125 14 Au 1 11.009067 -0.009067 15 Au 1 11.004712 -0.004712 16 Au 1 11.086809 -0.086809 17 Au 1 10.997127 0.002873 18 Au 1 10.911224 0.088776 19 Au 1 10.913074 0.086926 20 Au 1 10.924396 0.075604 21 Au 1 11.078723 -0.078723 22 Au 1 11.060236 -0.060236 23 Au 1 11.060428 -0.060428 24 Au 1 11.072536 -0.072536 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.060 -0.060 2 Au 1 11.000 10.957 0.043 3 Au 1 11.000 10.957 0.043 4 Au 1 11.000 11.022 -0.022 5 Au 1 11.000 11.023 -0.023 6 Au 1 11.000 10.985 0.015 7 Au 1 11.000 10.989 0.011 8 Au 1 11.000 10.995 0.005 9 Au 1 11.000 11.040 -0.040 10 Au 1 11.000 10.959 0.041 11 Au 1 11.000 10.961 0.039 12 Au 1 11.000 11.014 -0.014 13 Au 1 11.000 11.011 -0.011 14 Au 1 11.000 11.006 -0.006 15 Au 1 11.000 11.005 -0.005 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 10.993 0.007 20 Au 1 11.000 10.994 0.006 21 Au 1 11.000 11.009 -0.009 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.462563253190524 -------- Informations at step = 30 ------------ Optimization Method = BFGS Total Energy = -796.4625632532 Real energy change = -0.0024171110 Predicted change in energy = -0.0021685686 Scaling factor = 0.1150711510 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 87.015 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1183087752 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0092066494 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0026685775 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 31 -------------------------- Step is scaled; Scaling factor = 0.00662 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.63943554 -796.4526891792 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.63171162 -796.5423051522 -8.96E-02 3 Broy./Diag. 0.20E+00 2.2 0.31495159 -796.5436847991 -1.38E-03 4 Broy./Diag. 0.20E+00 2.2 0.02168523 -796.8278772627 -2.84E-01 5 Broy./Diag. 0.20E+00 2.3 0.01729714 -796.6556566208 1.72E-01 6 Broy./Diag. 0.20E+00 2.3 0.00458239 -796.4976312316 1.58E-01 7 Broy./Diag. 0.20E+00 2.3 0.00993650 -796.4617564046 3.59E-02 8 Broy./Diag. 0.20E+00 2.3 0.00235831 -796.4641205071 -2.36E-03 9 Broy./Diag. 0.20E+00 2.3 0.00039816 -796.4732774345 -9.16E-03 10 Broy./Diag. 0.20E+00 2.4 0.00078480 -796.4801112091 -6.83E-03 11 Broy./Diag. 0.20E+00 2.3 0.00046767 -796.4835509876 -3.44E-03 12 Broy./Diag. 0.20E+00 2.3 0.00055499 -796.4811135825 2.44E-03 13 Broy./Diag. 0.20E+00 2.3 0.00032861 -796.4813859087 -2.72E-04 14 Broy./Diag. 0.20E+00 2.3 0.00033267 -796.4834324701 -2.05E-03 15 Broy./Diag. 0.20E+00 2.3 0.00007172 -796.4883869883 -4.95E-03 16 Broy./Diag. 0.20E+00 2.3 0.00015514 -796.4903391736 -1.95E-03 17 Broy./Diag. 0.20E+00 2.3 0.00017573 -796.4913334421 -9.94E-04 18 Broy./Diag. 0.20E+00 2.3 0.00019689 -796.4908107452 5.23E-04 19 Broy./Diag. 0.20E+00 2.3 0.00016048 -796.4907700293 4.07E-05 20 Broy./Diag. 0.20E+00 2.3 0.00011655 -796.4909683261 -1.98E-04 21 Broy./Diag. 0.20E+00 2.3 0.00015551 -796.4915656508 -5.97E-04 22 Broy./Diag. 0.20E+00 2.3 0.00005680 -796.4919174437 -3.52E-04 23 Broy./Diag. 0.20E+00 2.3 0.00006569 -796.4918194527 9.80E-05 24 Broy./Diag. 0.20E+00 2.3 0.00001149 -796.4915523161 2.67E-04 25 Broy./Diag. 0.20E+00 2.3 0.00001256 -796.4914575905 9.47E-05 26 Broy./Diag. 0.20E+00 2.3 0.00000494 -796.4914305831 2.70E-05 27 Broy./Diag. 0.20E+00 2.3 0.00000293 -796.4914862882 -5.57E-05 28 Broy./Diag. 0.20E+00 2.3 0.00000303 -796.4915116649 -2.54E-05 29 Broy./Diag. 0.20E+00 2.3 0.00000333 -796.4914938217 1.78E-05 30 Broy./Diag. 0.20E+00 2.3 0.00000874 -796.4914624345 3.14E-05 31 Broy./Diag. 0.20E+00 2.3 0.00000554 -796.4914377442 2.47E-05 32 Broy./Diag. 0.20E+00 2.6 0.00000364 -796.4914430731 -5.33E-06 33 Broy./Diag. 0.20E+00 2.6 0.00000143 -796.4914556627 -1.26E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000132 -796.4914573216 -1.66E-06 35 Broy./Diag. 0.20E+00 2.6 0.00000114 -796.4914510074 6.31E-06 36 Broy./Diag. 0.20E+00 2.6 0.00000072 -796.4914436659 7.34E-06 *** SCF run converged in 36 steps *** Electronic density on regular grids: -263.9999998551 0.0000001449 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001445 Total charge density g-space grids: 0.0000001445 Overlap energy of the core charge distribution: 0.00000021878594 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.04741063308984 Hartree energy: 272.90965928437845 Exchange-correlation energy: -124.96819843215734 Electronic entropic energy: -0.00018772326432 Fermi energy: 0.08437952355679 Total energy: -796.49144366593976 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.059610 -0.059610 2 Au 1 11.009762 -0.009762 3 Au 1 10.939133 0.060867 4 Au 1 11.025184 -0.025184 5 Au 1 10.943525 0.056475 6 Au 1 11.017760 -0.017760 7 Au 1 10.989077 0.010923 8 Au 1 10.981628 0.018372 9 Au 1 11.041784 -0.041784 10 Au 1 10.971318 0.028682 11 Au 1 10.940933 0.059067 12 Au 1 10.971238 0.028762 13 Au 1 10.991165 0.008835 14 Au 1 11.014832 -0.014832 15 Au 1 10.995481 0.004519 16 Au 1 11.086970 -0.086970 17 Au 1 10.997138 0.002862 18 Au 1 10.909663 0.090337 19 Au 1 10.918961 0.081039 20 Au 1 10.924539 0.075461 21 Au 1 11.077719 -0.077719 22 Au 1 11.060132 -0.060132 23 Au 1 11.060969 -0.060969 24 Au 1 11.071479 -0.071479 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.062 -0.062 2 Au 1 11.000 10.970 0.030 3 Au 1 11.000 10.957 0.043 4 Au 1 11.000 11.023 -0.023 5 Au 1 11.000 11.015 -0.015 6 Au 1 11.000 10.977 0.023 7 Au 1 11.000 10.996 0.004 8 Au 1 11.000 10.990 0.010 9 Au 1 11.000 11.036 -0.036 10 Au 1 11.000 10.959 0.041 11 Au 1 11.000 10.971 0.029 12 Au 1 11.000 11.009 -0.009 13 Au 1 11.000 11.010 -0.010 14 Au 1 11.000 11.008 -0.008 15 Au 1 11.000 11.003 -0.003 16 Au 1 11.000 11.014 -0.014 17 Au 1 11.000 11.008 -0.008 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 10.994 0.006 20 Au 1 11.000 10.994 0.006 21 Au 1 11.000 11.008 -0.008 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.491443086711001 -------- Informations at step = 31 ------------ Optimization Method = BFGS Total Energy = -796.4914430867 Real energy change = -0.0288798335 Predicted change in energy = -0.1014768282 Scaling factor = 0.0066201043 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 89.346 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1363701196 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0171364822 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0050356336 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 32 -------------------------- Step is scaled; Scaling factor = 0.00308 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.13879623 -796.4952655331 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.15618613 -797.0686984339 -5.73E-01 3 Broy./Diag. 0.20E+00 2.2 0.06419531 -796.7888330079 2.80E-01 4 Broy./Diag. 0.20E+00 2.3 0.03417093 -796.6540066794 1.35E-01 5 Broy./Diag. 0.20E+00 2.3 0.00922544 -796.4921083459 1.62E-01 6 Broy./Diag. 0.20E+00 2.4 0.00450507 -796.4673993523 2.47E-02 7 Broy./Diag. 0.20E+00 2.3 0.00270106 -796.4747168459 -7.32E-03 8 Broy./Diag. 0.20E+00 2.3 0.00064919 -796.4887733863 -1.41E-02 9 Broy./Diag. 0.20E+00 2.4 0.00060099 -796.4931994897 -4.43E-03 10 Broy./Diag. 0.20E+00 2.3 0.00072633 -796.4930804241 1.19E-04 11 Broy./Diag. 0.20E+00 2.3 0.00029318 -796.4893262249 3.75E-03 12 Broy./Diag. 0.20E+00 2.3 0.00031691 -796.4862264661 3.10E-03 13 Broy./Diag. 0.20E+00 2.3 0.00056522 -796.4848073659 1.42E-03 14 Broy./Diag. 0.20E+00 2.3 0.00064827 -796.4843235241 4.84E-04 15 Broy./Diag. 0.20E+00 2.3 0.00019687 -796.4833746936 9.49E-04 16 Broy./Diag. 0.20E+00 2.3 0.00017101 -796.4829599970 4.15E-04 17 Broy./Diag. 0.20E+00 2.3 0.00007884 -796.4817505136 1.21E-03 18 Broy./Diag. 0.20E+00 2.3 0.00006078 -796.4810557569 6.95E-04 19 Broy./Diag. 0.20E+00 2.3 0.00002055 -796.4806229697 4.33E-04 20 Broy./Diag. 0.20E+00 2.4 0.00002088 -796.4806984874 -7.55E-05 21 Broy./Diag. 0.20E+00 2.3 0.00003486 -796.4809254978 -2.27E-04 22 Broy./Diag. 0.20E+00 2.3 0.00001602 -796.4810528041 -1.27E-04 23 Broy./Diag. 0.20E+00 2.3 0.00002314 -796.4810365310 1.63E-05 24 Broy./Diag. 0.20E+00 2.3 0.00001729 -796.4810414018 -4.87E-06 25 Broy./Diag. 0.20E+00 2.3 0.00001272 -796.4810420514 -6.50E-07 26 Broy./Diag. 0.20E+00 2.3 0.00001123 -796.4810774975 -3.54E-05 27 Broy./Diag. 0.20E+00 2.3 0.00000735 -796.4811151304 -3.76E-05 28 Broy./Diag. 0.20E+00 2.3 0.00000463 -796.4811316063 -1.65E-05 29 Broy./Diag. 0.20E+00 2.3 0.00000282 -796.4811337329 -2.13E-06 30 Broy./Diag. 0.20E+00 2.3 0.00000143 -796.4811352953 -1.56E-06 31 Broy./Diag. 0.20E+00 2.3 0.00000054 -796.4811329940 2.30E-06 *** SCF run converged in 31 steps *** Electronic density on regular grids: -264.0000000599 -0.0000000599 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000603 Total charge density g-space grids: -0.0000000603 Overlap energy of the core charge distribution: 0.00000307134042 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.09575164728005 Hartree energy: 272.94668730618690 Exchange-correlation energy: -125.04322246675132 Electronic entropic energy: -0.00022490491423 Fermi energy: 0.08319924329100 Total energy: -796.48113299400018 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.088223 -0.088223 2 Au 1 11.002266 -0.002266 3 Au 1 10.926666 0.073334 4 Au 1 11.020321 -0.020321 5 Au 1 10.938681 0.061319 6 Au 1 10.994380 0.005620 7 Au 1 10.974435 0.025565 8 Au 1 11.013373 -0.013373 9 Au 1 11.042396 -0.042396 10 Au 1 10.972944 0.027056 11 Au 1 10.918531 0.081469 12 Au 1 10.975425 0.024575 13 Au 1 11.002896 -0.002896 14 Au 1 11.031785 -0.031785 15 Au 1 10.999502 0.000498 16 Au 1 11.085526 -0.085526 17 Au 1 10.999416 0.000584 18 Au 1 10.902095 0.097905 19 Au 1 10.919528 0.080472 20 Au 1 10.923111 0.076889 21 Au 1 11.073724 -0.073724 22 Au 1 11.061809 -0.061809 23 Au 1 11.061769 -0.061769 24 Au 1 11.071195 -0.071195 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.074 -0.074 2 Au 1 11.000 10.959 0.041 3 Au 1 11.000 10.976 0.024 4 Au 1 11.000 11.016 -0.016 5 Au 1 11.000 10.990 0.010 6 Au 1 11.000 10.986 0.014 7 Au 1 11.000 10.991 0.009 8 Au 1 11.000 10.979 0.021 9 Au 1 11.000 11.045 -0.045 10 Au 1 11.000 10.963 0.037 11 Au 1 11.000 10.994 0.006 12 Au 1 11.000 11.006 -0.006 13 Au 1 11.000 11.009 -0.009 14 Au 1 11.000 11.007 -0.007 15 Au 1 11.000 10.999 0.001 16 Au 1 11.000 11.006 -0.006 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.995 0.005 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.992 0.008 21 Au 1 11.000 11.005 -0.005 22 Au 1 11.000 11.000 0.000 23 Au 1 11.000 11.004 -0.004 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.481139849361966 -------- Informations at step = 32 ------------ Optimization Method = BFGS Total Energy = -796.4811398494 Real energy change = 0.0103032373 Predicted change in energy = -0.1184754388 Scaling factor = 0.0030849492 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 76.389 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1476697336 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0812074606 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0198394300 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 33 -------------------------- Step is scaled; Scaling factor = 0.01225 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.29406637 -796.4870533359 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.35025269 -796.3669623062 1.20E-01 3 Broy./Diag. 0.20E+00 2.2 0.20046574 -796.7176963492 -3.51E-01 4 Broy./Diag. 0.20E+00 2.3 0.00888114 -796.6462386199 7.15E-02 5 Broy./Diag. 0.20E+00 2.6 0.00574033 -796.5577081069 8.85E-02 6 Broy./Diag. 0.20E+00 2.6 0.00250423 -796.4803404303 7.74E-02 7 Broy./Diag. 0.20E+00 2.4 0.00152083 -796.4694200260 1.09E-02 8 Broy./Diag. 0.20E+00 2.3 0.00117163 -796.4716365471 -2.22E-03 9 Broy./Diag. 0.20E+00 2.3 0.00067440 -796.4808110077 -9.17E-03 10 Broy./Diag. 0.20E+00 2.3 0.00063196 -796.4841119680 -3.30E-03 11 Broy./Diag. 0.20E+00 2.3 0.00049594 -796.4848687031 -7.57E-04 12 Broy./Diag. 0.20E+00 2.3 0.00033805 -796.4831198883 1.75E-03 13 Broy./Diag. 0.20E+00 2.3 0.00021030 -796.4828987656 2.21E-04 14 Broy./Diag. 0.20E+00 2.3 0.00015450 -796.4844479791 -1.55E-03 15 Broy./Diag. 0.20E+00 2.3 0.00012018 -796.4873875446 -2.94E-03 16 Broy./Diag. 0.20E+00 2.4 0.00020694 -796.4890575792 -1.67E-03 17 Broy./Diag. 0.20E+00 2.3 0.00015634 -796.4901421997 -1.08E-03 18 Broy./Diag. 0.20E+00 2.4 0.00015810 -796.4899031950 2.39E-04 19 Broy./Diag. 0.20E+00 2.3 0.00016840 -796.4896008301 3.02E-04 20 Broy./Diag. 0.20E+00 2.3 0.00007348 -796.4896086220 -7.79E-06 21 Broy./Diag. 0.20E+00 2.6 0.00008188 -796.4900399823 -4.31E-04 22 Broy./Diag. 0.20E+00 2.6 0.00004603 -796.4902797370 -2.40E-04 23 Broy./Diag. 0.20E+00 2.6 0.00004416 -796.4902367405 4.30E-05 24 Broy./Diag. 0.20E+00 2.6 0.00001849 -796.4900771476 1.60E-04 25 Broy./Diag. 0.20E+00 2.4 0.00001336 -796.4899891425 8.80E-05 26 Broy./Diag. 0.20E+00 2.4 0.00000635 -796.4900152476 -2.61E-05 27 Broy./Diag. 0.20E+00 2.3 0.00000357 -796.4900842843 -6.90E-05 28 Broy./Diag. 0.20E+00 2.3 0.00000590 -796.4900851934 -9.09E-07 29 Broy./Diag. 0.20E+00 2.4 0.00000340 -796.4900218964 6.33E-05 30 Broy./Diag. 0.20E+00 2.3 0.00000428 -796.4899615641 6.03E-05 31 Broy./Diag. 0.20E+00 2.3 0.00000353 -796.4899203766 4.12E-05 32 Broy./Diag. 0.20E+00 2.7 0.00000382 -796.4899248343 -4.46E-06 33 Broy./Diag. 0.20E+00 2.6 0.00000344 -796.4899400944 -1.53E-05 34 Broy./Diag. 0.20E+00 2.6 0.00000417 -796.4899286246 1.15E-05 35 Broy./Diag. 0.20E+00 2.6 0.00000326 -796.4899010641 2.76E-05 36 Broy./Diag. 0.20E+00 2.6 0.00000333 -796.4898772373 2.38E-05 37 Broy./Diag. 0.20E+00 2.6 0.00000198 -796.4898711027 6.13E-06 38 Broy./Diag. 0.20E+00 2.3 0.00000171 -796.4898823616 -1.13E-05 39 Broy./Diag. 0.20E+00 2.3 0.00000061 -796.4898943677 -1.20E-05 *** SCF run converged in 39 steps *** Electronic density on regular grids: -263.9999998306 0.0000001694 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001690 Total charge density g-space grids: 0.0000001690 Overlap energy of the core charge distribution: 0.00000189022445 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 444.00900617664246 Hartree energy: 273.01879220464281 Exchange-correlation energy: -125.03730685285601 Electronic entropic energy: -0.00026013975990 Fermi energy: 0.08354930474106 Total energy: -796.48989436772194 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.081519 -0.081519 2 Au 1 11.014913 -0.014913 3 Au 1 10.935343 0.064657 4 Au 1 11.021049 -0.021049 5 Au 1 10.936829 0.063171 6 Au 1 10.986170 0.013830 7 Au 1 10.982033 0.017967 8 Au 1 11.001443 -0.001443 9 Au 1 11.051880 -0.051880 10 Au 1 10.978265 0.021735 11 Au 1 10.909019 0.090981 12 Au 1 10.964415 0.035585 13 Au 1 11.007027 -0.007027 14 Au 1 11.031081 -0.031081 15 Au 1 10.995604 0.004396 16 Au 1 11.083554 -0.083554 17 Au 1 11.000169 -0.000169 18 Au 1 10.901844 0.098156 19 Au 1 10.924939 0.075061 20 Au 1 10.923051 0.076949 21 Au 1 11.072491 -0.072491 22 Au 1 11.063094 -0.063094 23 Au 1 11.063144 -0.063144 24 Au 1 11.071126 -0.071126 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.076 -0.076 2 Au 1 11.000 10.964 0.036 3 Au 1 11.000 10.979 0.021 4 Au 1 11.000 11.011 -0.011 5 Au 1 11.000 10.986 0.014 6 Au 1 11.000 10.994 0.006 7 Au 1 11.000 10.997 0.003 8 Au 1 11.000 10.968 0.032 9 Au 1 11.000 11.043 -0.043 10 Au 1 11.000 10.966 0.034 11 Au 1 11.000 11.003 -0.003 12 Au 1 11.000 10.998 0.002 13 Au 1 11.000 11.009 -0.009 14 Au 1 11.000 11.008 -0.008 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.003 -0.003 17 Au 1 11.000 11.009 -0.009 18 Au 1 11.000 10.996 0.004 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.992 0.008 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 10.999 0.001 23 Au 1 11.000 11.004 -0.004 24 Au 1 11.000 10.995 0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.489896053869415 -------- Informations at step = 33 ------------ Optimization Method = BFGS Total Energy = -796.4898960539 Real energy change = -0.0087562045 Predicted change in energy = -0.0151316543 Scaling factor = 0.0122505065 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 98.893 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1093846991 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0640143467 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0161140254 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 34 -------------------------- Step is scaled; Scaling factor = 0.49239 Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.04404544 -796.4854584786 -7.96E+02 2 Broy./Diag. 0.20E+00 2.1 0.07484091 -796.3768017121 1.09E-01 3 Broy./Diag. 0.20E+00 2.2 0.02885680 -796.4715870588 -9.48E-02 4 Broy./Diag. 0.20E+00 2.2 0.00684517 -796.4685570152 3.03E-03 5 Broy./Diag. 0.20E+00 2.3 0.00303518 -796.5069316324 -3.84E-02 6 Broy./Diag. 0.20E+00 2.3 0.00112091 -796.5295263161 -2.26E-02 7 Broy./Diag. 0.20E+00 2.3 0.00042840 -796.5232148554 6.31E-03 8 Broy./Diag. 0.20E+00 2.3 0.00015316 -796.5174962986 5.72E-03 9 Broy./Diag. 0.20E+00 2.3 0.00019308 -796.5160984340 1.40E-03 10 Broy./Diag. 0.20E+00 2.3 0.00005526 -796.5166348095 -5.36E-04 11 Broy./Diag. 0.20E+00 2.3 0.00005194 -796.5172236487 -5.89E-04 12 Broy./Diag. 0.20E+00 2.3 0.00004860 -796.5176985702 -4.75E-04 13 Broy./Diag. 0.20E+00 2.3 0.00006638 -796.5178337612 -1.35E-04 14 Broy./Diag. 0.20E+00 2.3 0.00008342 -796.5178787691 -4.50E-05 15 Broy./Diag. 0.20E+00 2.3 0.00007171 -796.5179437902 -6.50E-05 16 Broy./Diag. 0.20E+00 2.3 0.00003557 -796.5181935396 -2.50E-04 17 Broy./Diag. 0.20E+00 2.3 0.00002819 -796.5184503071 -2.57E-04 18 Broy./Diag. 0.20E+00 2.3 0.00001073 -796.5186530899 -2.03E-04 19 Broy./Diag. 0.20E+00 2.4 0.00000886 -796.5187009197 -4.78E-05 20 Broy./Diag. 0.20E+00 2.3 0.00000243 -796.5186799424 2.10E-05 21 Broy./Diag. 0.20E+00 2.6 0.00000604 -796.5186447500 3.52E-05 22 Broy./Diag. 0.20E+00 2.6 0.00000824 -796.5186396109 5.14E-06 23 Broy./Diag. 0.20E+00 2.6 0.00000249 -796.5186390202 5.91E-07 24 Broy./Diag. 0.20E+00 2.6 0.00000312 -796.5186448900 -5.87E-06 25 Broy./Diag. 0.20E+00 2.6 0.00000148 -796.5186404921 4.40E-06 26 Broy./Diag. 0.20E+00 2.6 0.00000248 -796.5186332482 7.24E-06 27 Broy./Diag. 0.20E+00 2.6 0.00000128 -796.5186255392 7.71E-06 28 Broy./Diag. 0.20E+00 2.6 0.00000097 -796.5186241661 1.37E-06 *** SCF run converged in 28 steps *** Electronic density on regular grids: -263.9999999985 0.0000000015 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000011 Total charge density g-space grids: 0.0000000011 Overlap energy of the core charge distribution: 0.00000051987366 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.86665242480535 Hartree energy: 273.05987283318194 Exchange-correlation energy: -124.96490169151083 Electronic entropic energy: -0.00012060583334 Fermi energy: 0.08233424603663 Total energy: -796.51862416613244 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.074866 -0.074866 2 Au 1 11.025112 -0.025112 3 Au 1 10.937856 0.062144 4 Au 1 11.026310 -0.026310 5 Au 1 10.934763 0.065237 6 Au 1 10.993050 0.006950 7 Au 1 10.973974 0.026026 8 Au 1 10.997886 0.002114 9 Au 1 11.048519 -0.048519 10 Au 1 10.969599 0.030401 11 Au 1 10.909024 0.090976 12 Au 1 10.972765 0.027235 13 Au 1 11.005724 -0.005724 14 Au 1 11.033993 -0.033993 15 Au 1 10.997185 0.002815 16 Au 1 11.084247 -0.084247 17 Au 1 10.997533 0.002467 18 Au 1 10.903976 0.096024 19 Au 1 10.922565 0.077435 20 Au 1 10.924422 0.075578 21 Au 1 11.073212 -0.073212 22 Au 1 11.062445 -0.062445 23 Au 1 11.061559 -0.061559 24 Au 1 11.069415 -0.069415 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.068 -0.068 2 Au 1 11.000 10.977 0.023 3 Au 1 11.000 10.976 0.024 4 Au 1 11.000 11.012 -0.012 5 Au 1 11.000 10.987 0.013 6 Au 1 11.000 10.978 0.022 7 Au 1 11.000 11.002 -0.002 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.037 -0.037 10 Au 1 11.000 10.963 0.037 11 Au 1 11.000 10.999 0.001 12 Au 1 11.000 11.001 -0.001 13 Au 1 11.000 11.010 -0.010 14 Au 1 11.000 11.009 -0.009 15 Au 1 11.000 10.998 0.002 16 Au 1 11.000 11.008 -0.008 17 Au 1 11.000 11.007 -0.007 18 Au 1 11.000 10.995 0.005 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.993 0.007 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 0.000 23 Au 1 11.000 11.004 -0.004 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.518622212905029 -------- Informations at step = 34 ------------ Optimization Method = BFGS Total Energy = -796.5186222129 Real energy change = -0.0287261590 Predicted change in energy = -0.0314257998 Scaling factor = 0.4923867539 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 71.781 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1251734284 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0277576859 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0072840680 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 35 -------------------------- Step is scaled; Scaling factor = 0.95258 Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.08237156 -796.5156246448 -7.97E+02 2 Broy./Diag. 0.20E+00 2.1 0.05724420 -796.6147625449 -9.91E-02 3 Broy./Diag. 0.20E+00 2.2 0.00935026 -796.5176620211 9.71E-02 4 Broy./Diag. 0.20E+00 2.2 0.00802618 -796.5282837468 -1.06E-02 5 Broy./Diag. 0.20E+00 2.3 0.00319946 -796.5298812477 -1.60E-03 6 Broy./Diag. 0.20E+00 2.3 0.00122525 -796.5425433726 -1.27E-02 7 Broy./Diag. 0.20E+00 2.3 0.00077929 -796.5405870833 1.96E-03 8 Broy./Diag. 0.20E+00 2.3 0.00028438 -796.5359547314 4.63E-03 9 Broy./Diag. 0.20E+00 2.3 0.00022654 -796.5344441170 1.51E-03 10 Broy./Diag. 0.20E+00 2.3 0.00025823 -796.5344592201 -1.51E-05 11 Broy./Diag. 0.20E+00 2.3 0.00018902 -796.5344262123 3.30E-05 12 Broy./Diag. 0.20E+00 2.3 0.00026582 -796.5344297319 -3.52E-06 13 Broy./Diag. 0.20E+00 2.3 0.00018398 -796.5341024193 3.27E-04 14 Broy./Diag. 0.20E+00 2.3 0.00011648 -796.5337917586 3.11E-04 15 Broy./Diag. 0.20E+00 2.3 0.00003081 -796.5334385598 3.53E-04 16 Broy./Diag. 0.20E+00 2.3 0.00003879 -796.5333228219 1.16E-04 17 Broy./Diag. 0.20E+00 2.4 0.00002369 -796.5332491389 7.37E-05 18 Broy./Diag. 0.20E+00 2.3 0.00001503 -796.5332442661 4.87E-06 19 Broy./Diag. 0.20E+00 2.3 0.00000854 -796.5331764342 6.78E-05 20 Broy./Diag. 0.20E+00 2.3 0.00000816 -796.5331194938 5.69E-05 21 Broy./Diag. 0.20E+00 2.3 0.00001419 -796.5330709940 4.85E-05 22 Broy./Diag. 0.20E+00 2.3 0.00001639 -796.5330712996 -3.06E-07 23 Broy./Diag. 0.20E+00 2.3 0.00001538 -796.5330984597 -2.72E-05 24 Broy./Diag. 0.20E+00 2.3 0.00000406 -796.5331168230 -1.84E-05 25 Broy./Diag. 0.20E+00 2.3 0.00000296 -796.5331121171 4.71E-06 26 Broy./Diag. 0.20E+00 2.3 0.00000201 -796.5331055882 6.53E-06 27 Broy./Diag. 0.20E+00 2.3 0.00000266 -796.5331014822 4.11E-06 28 Broy./Diag. 0.20E+00 2.3 0.00000255 -796.5331065573 -5.08E-06 29 Broy./Diag. 0.20E+00 2.3 0.00000190 -796.5331145161 -7.96E-06 30 Broy./Diag. 0.20E+00 2.3 0.00000123 -796.5331207506 -6.23E-06 31 Broy./Diag. 0.20E+00 2.3 0.00000095 -796.5331228191 -2.07E-06 *** SCF run converged in 31 steps *** Electronic density on regular grids: -263.9999999051 0.0000000949 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000944 Total charge density g-space grids: 0.0000000944 Overlap energy of the core charge distribution: 0.00000029551227 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.77556311505651 Hartree energy: 273.09546117118077 Exchange-correlation energy: -124.92396497315096 Electronic entropic energy: -0.00005478115133 Fermi energy: 0.08013970303847 Total energy: -796.53312281911758 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.071056 -0.071056 2 Au 1 11.043994 -0.043994 3 Au 1 10.938730 0.061270 4 Au 1 11.026413 -0.026413 5 Au 1 10.943281 0.056719 6 Au 1 10.990346 0.009654 7 Au 1 10.959187 0.040813 8 Au 1 11.000690 -0.000690 9 Au 1 11.043593 -0.043593 10 Au 1 10.957403 0.042597 11 Au 1 10.913031 0.086969 12 Au 1 10.972535 0.027465 13 Au 1 11.007884 -0.007884 14 Au 1 11.039655 -0.039655 15 Au 1 10.998297 0.001703 16 Au 1 11.082010 -0.082010 17 Au 1 10.994293 0.005707 18 Au 1 10.905428 0.094572 19 Au 1 10.923498 0.076502 20 Au 1 10.926130 0.073870 21 Au 1 11.071562 -0.071562 22 Au 1 11.062749 -0.062749 23 Au 1 11.061032 -0.061032 24 Au 1 11.067204 -0.067204 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.063 -0.063 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.979 0.021 4 Au 1 11.000 11.009 -0.009 5 Au 1 11.000 10.984 0.016 6 Au 1 11.000 10.967 0.033 7 Au 1 11.000 11.008 -0.008 8 Au 1 11.000 10.989 0.011 9 Au 1 11.000 11.025 -0.025 10 Au 1 11.000 10.964 0.036 11 Au 1 11.000 11.005 -0.005 12 Au 1 11.000 10.998 0.002 13 Au 1 11.000 11.010 -0.010 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.009 -0.009 17 Au 1 11.000 11.006 -0.006 18 Au 1 11.000 10.994 0.006 19 Au 1 11.000 10.999 0.001 20 Au 1 11.000 10.992 0.008 21 Au 1 11.000 11.003 -0.003 22 Au 1 11.000 11.000 0.000 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.533133938681885 -------- Informations at step = 35 ------------ Optimization Method = BFGS Total Energy = -796.5331339387 Real energy change = -0.0145117258 Predicted change in energy = -0.0113911940 Scaling factor = 0.9525804855 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 75.859 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1194008713 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0117174677 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0031673940 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 36 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.07055563 -796.5345107449 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.03426286 -796.5563750150 -2.19E-02 3 Broy./Diag. 0.20E+00 2.3 0.01382796 -796.5525990272 3.78E-03 4 Broy./Diag. 0.20E+00 2.3 0.00968583 -796.5207009026 3.19E-02 5 Broy./Diag. 0.20E+00 2.4 0.00478257 -796.5251899292 -4.49E-03 6 Broy./Diag. 0.20E+00 2.4 0.00055366 -796.5383526525 -1.32E-02 7 Broy./Diag. 0.20E+00 2.4 0.00051251 -796.5406866186 -2.33E-03 8 Broy./Diag. 0.20E+00 2.4 0.00046923 -796.5399913730 6.95E-04 9 Broy./Diag. 0.20E+00 2.4 0.00019100 -796.5398604858 1.31E-04 10 Broy./Diag. 0.20E+00 2.4 0.00012980 -796.5398803471 -1.99E-05 11 Broy./Diag. 0.20E+00 2.4 0.00008643 -796.5400136525 -1.33E-04 12 Broy./Diag. 0.20E+00 2.4 0.00011515 -796.5401866036 -1.73E-04 13 Broy./Diag. 0.20E+00 2.4 0.00003658 -796.5403678070 -1.81E-04 14 Broy./Diag. 0.20E+00 2.4 0.00002578 -796.5403771060 -9.30E-06 15 Broy./Diag. 0.20E+00 2.4 0.00001357 -796.5403708553 6.25E-06 16 Broy./Diag. 0.20E+00 2.4 0.00001288 -796.5403434649 2.74E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000995 -796.5403389240 4.54E-06 18 Broy./Diag. 0.20E+00 2.4 0.00000382 -796.5403439941 -5.07E-06 19 Broy./Diag. 0.20E+00 2.6 0.00000282 -796.5403462900 -2.30E-06 20 Broy./Diag. 0.20E+00 2.4 0.00000260 -796.5403231201 2.32E-05 21 Broy./Diag. 0.20E+00 2.4 0.00000229 -796.5403177555 5.36E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000197 -796.5403087488 9.01E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000130 -796.5403062468 2.50E-06 24 Broy./Diag. 0.20E+00 2.7 0.00000106 -796.5403041648 2.08E-06 25 Broy./Diag. 0.20E+00 2.7 0.00000148 -796.5403030825 1.08E-06 26 Broy./Diag. 0.20E+00 2.7 0.00000081 -796.5403007560 2.33E-06 *** SCF run converged in 26 steps *** Electronic density on regular grids: -263.9999999677 0.0000000323 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000318 Total charge density g-space grids: 0.0000000318 Overlap energy of the core charge distribution: 0.00000025667797 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.73624422721252 Hartree energy: 273.11310729124426 Exchange-correlation energy: -124.90948085571272 Electronic entropic energy: -0.00004402893409 Fermi energy: 0.07895335850019 Total energy: -796.54030075603828 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.069062 -0.069062 2 Au 1 11.063684 -0.063684 3 Au 1 10.936713 0.063287 4 Au 1 11.008648 -0.008648 5 Au 1 10.955253 0.044747 6 Au 1 10.995487 0.004513 7 Au 1 10.950536 0.049464 8 Au 1 11.003923 -0.003923 9 Au 1 11.037903 -0.037903 10 Au 1 10.941563 0.058437 11 Au 1 10.926505 0.073495 12 Au 1 10.971413 0.028587 13 Au 1 11.012343 -0.012343 14 Au 1 11.041587 -0.041587 15 Au 1 10.995458 0.004542 16 Au 1 11.080957 -0.080957 17 Au 1 10.993351 0.006649 18 Au 1 10.905558 0.094442 19 Au 1 10.923492 0.076508 20 Au 1 10.925866 0.074134 21 Au 1 11.069812 -0.069812 22 Au 1 11.063137 -0.063137 23 Au 1 11.060785 -0.060785 24 Au 1 11.066964 -0.066964 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.059 -0.059 2 Au 1 11.000 10.999 0.001 3 Au 1 11.000 10.980 0.020 4 Au 1 11.000 11.003 -0.003 5 Au 1 11.000 10.977 0.023 6 Au 1 11.000 10.966 0.034 7 Au 1 11.000 11.012 -0.012 8 Au 1 11.000 10.997 0.003 9 Au 1 11.000 11.014 -0.014 10 Au 1 11.000 10.971 0.029 11 Au 1 11.000 11.011 -0.011 12 Au 1 11.000 10.998 0.002 13 Au 1 11.000 11.008 -0.008 14 Au 1 11.000 11.009 -0.009 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.005 -0.005 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.000 -0.000 20 Au 1 11.000 10.991 0.009 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.000 0.000 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.540297887360566 -------- Informations at step = 36 ------------ Optimization Method = BFGS Total Energy = -796.5402978874 Real energy change = -0.0071639487 Predicted change in energy = -0.0058774624 Scaling factor = 0.9525804855 Step size = 0.2673692359 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 68.061 Convergence check : Max. step size = 0.2673692359 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0856848378 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0108765546 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0029594569 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 37 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.08853481 -796.5459038526 -7.97E+02 2 Broy./Diag. 0.20E+00 2.1 0.07163394 -796.5645921104 -1.87E-02 3 Broy./Diag. 0.20E+00 2.2 0.01003070 -796.6225659233 -5.80E-02 4 Broy./Diag. 0.20E+00 2.2 0.01630451 -796.5526888017 6.99E-02 5 Broy./Diag. 0.20E+00 2.3 0.00568516 -796.5244775023 2.82E-02 6 Broy./Diag. 0.20E+00 2.4 0.00122415 -796.5284808194 -4.00E-03 7 Broy./Diag. 0.20E+00 2.3 0.00129724 -796.5380275559 -9.55E-03 8 Broy./Diag. 0.20E+00 2.3 0.00072694 -796.5427138534 -4.69E-03 9 Broy./Diag. 0.20E+00 2.4 0.00048441 -796.5428195480 -1.06E-04 10 Broy./Diag. 0.20E+00 2.3 0.00023167 -796.5427419992 7.75E-05 11 Broy./Diag. 0.20E+00 2.3 0.00026674 -796.5429817114 -2.40E-04 12 Broy./Diag. 0.20E+00 2.3 0.00032702 -796.5434707508 -4.89E-04 13 Broy./Diag. 0.20E+00 2.3 0.00028193 -796.5443638085 -8.93E-04 14 Broy./Diag. 0.20E+00 2.3 0.00010052 -796.5449548710 -5.91E-04 15 Broy./Diag. 0.20E+00 2.3 0.00005368 -796.5451187158 -1.64E-04 16 Broy./Diag. 0.20E+00 2.3 0.00005825 -796.5451693099 -5.06E-05 17 Broy./Diag. 0.20E+00 2.3 0.00002463 -796.5453289095 -1.60E-04 18 Broy./Diag. 0.20E+00 2.3 0.00002402 -796.5453991871 -7.03E-05 19 Broy./Diag. 0.20E+00 2.3 0.00002387 -796.5454798535 -8.07E-05 20 Broy./Diag. 0.20E+00 2.3 0.00001280 -796.5454859543 -6.10E-06 21 Broy./Diag. 0.20E+00 2.3 0.00001387 -796.5454766881 9.27E-06 22 Broy./Diag. 0.20E+00 2.3 0.00001678 -796.5454604788 1.62E-05 23 Broy./Diag. 0.20E+00 2.3 0.00000710 -796.5454678276 -7.35E-06 24 Broy./Diag. 0.20E+00 2.3 0.00000414 -796.5454739353 -6.11E-06 25 Broy./Diag. 0.20E+00 2.3 0.00000280 -796.5454815306 -7.60E-06 26 Broy./Diag. 0.20E+00 2.5 0.00000410 -796.5454758400 5.69E-06 27 Broy./Diag. 0.20E+00 2.6 0.00000218 -796.5454646474 1.12E-05 28 Broy./Diag. 0.20E+00 2.6 0.00000119 -796.5454570785 7.57E-06 29 Broy./Diag. 0.20E+00 2.6 0.00000048 -796.5454559497 1.13E-06 *** SCF run converged in 29 steps *** Electronic density on regular grids: -263.9999999849 0.0000000151 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000147 Total charge density g-space grids: 0.0000000147 Overlap energy of the core charge distribution: 0.00000025308506 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.68985140424536 Hartree energy: 273.15305021776607 Exchange-correlation energy: -124.90818988517567 Electronic entropic energy: -0.00004029331496 Fermi energy: 0.07883276795578 Total energy: -796.54545594970250 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.068053 -0.068053 2 Au 1 11.072577 -0.072577 3 Au 1 10.936862 0.063138 4 Au 1 10.994314 0.005686 5 Au 1 10.968352 0.031648 6 Au 1 10.998092 0.001908 7 Au 1 10.950398 0.049602 8 Au 1 11.003901 -0.003901 9 Au 1 11.038429 -0.038429 10 Au 1 10.923154 0.076846 11 Au 1 10.937899 0.062101 12 Au 1 10.968449 0.031551 13 Au 1 11.015274 -0.015274 14 Au 1 11.035512 -0.035512 15 Au 1 10.992087 0.007913 16 Au 1 11.080878 -0.080878 17 Au 1 10.992109 0.007891 18 Au 1 10.906979 0.093021 19 Au 1 10.928046 0.071954 20 Au 1 10.926973 0.073027 21 Au 1 11.069482 -0.069482 22 Au 1 11.064316 -0.064316 23 Au 1 11.061392 -0.061392 24 Au 1 11.066474 -0.066474 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.056 -0.056 2 Au 1 11.000 10.999 0.001 3 Au 1 11.000 10.981 0.019 4 Au 1 11.000 11.005 -0.005 5 Au 1 11.000 10.974 0.026 6 Au 1 11.000 10.968 0.032 7 Au 1 11.000 11.015 -0.015 8 Au 1 11.000 10.996 0.004 9 Au 1 11.000 11.008 -0.008 10 Au 1 11.000 10.980 0.020 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.993 0.007 13 Au 1 11.000 11.008 -0.008 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.004 -0.004 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.001 -0.001 20 Au 1 11.000 10.990 0.010 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.545444133123283 -------- Informations at step = 37 ------------ Optimization Method = BFGS Total Energy = -796.5454441331 Real energy change = -0.0051462458 Predicted change in energy = -0.0035196300 Scaling factor = 0.9525804855 Step size = 0.2288358488 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 72.729 Convergence check : Max. step size = 0.2288358488 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0682663157 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0135126334 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0033040407 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 38 -------------------------- Step is scaled; Scaling factor = 0.79140 Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.16589034 -796.5545162775 -7.97E+02 2 Broy./Diag. 0.20E+00 2.1 0.15199038 -796.4610245289 9.35E-02 3 Broy./Diag. 0.20E+00 2.4 0.02509227 -796.7196004589 -2.59E-01 4 Broy./Diag. 0.20E+00 2.3 0.01916724 -796.5900512926 1.30E-01 5 Broy./Diag. 0.20E+00 2.5 0.00538258 -796.5362244355 5.38E-02 6 Broy./Diag. 0.20E+00 2.7 0.00267186 -796.5193785446 1.68E-02 7 Broy./Diag. 0.20E+00 2.7 0.00176197 -796.5260832935 -6.70E-03 8 Broy./Diag. 0.20E+00 2.4 0.00111251 -796.5391120320 -1.30E-02 9 Broy./Diag. 0.20E+00 2.3 0.00127347 -796.5421133946 -3.00E-03 10 Broy./Diag. 0.20E+00 2.3 0.00052078 -796.5429563469 -8.43E-04 11 Broy./Diag. 0.20E+00 2.4 0.00056033 -796.5426090949 3.47E-04 12 Broy./Diag. 0.20E+00 2.6 0.00027309 -796.5450168623 -2.41E-03 13 Broy./Diag. 0.20E+00 2.7 0.00036830 -796.5472828103 -2.27E-03 14 Broy./Diag. 0.20E+00 2.6 0.00014453 -796.5499640988 -2.68E-03 15 Broy./Diag. 0.20E+00 2.6 0.00006974 -796.5503254944 -3.61E-04 16 Broy./Diag. 0.20E+00 2.6 0.00010429 -796.5501417258 1.84E-04 17 Broy./Diag. 0.20E+00 2.6 0.00005504 -796.5499839657 1.58E-04 18 Broy./Diag. 0.20E+00 2.6 0.00006019 -796.5500581666 -7.42E-05 19 Broy./Diag. 0.20E+00 2.6 0.00002029 -796.5500815938 -2.34E-05 20 Broy./Diag. 0.20E+00 2.7 0.00002774 -796.5501456153 -6.40E-05 21 Broy./Diag. 0.20E+00 2.6 0.00001096 -796.5501200049 2.56E-05 22 Broy./Diag. 0.20E+00 2.6 0.00001040 -796.5500642158 5.58E-05 23 Broy./Diag. 0.20E+00 2.6 0.00000527 -796.5500121166 5.21E-05 24 Broy./Diag. 0.20E+00 2.7 0.00000538 -796.5500003151 1.18E-05 25 Broy./Diag. 0.20E+00 2.7 0.00000647 -796.5500015786 -1.26E-06 26 Broy./Diag. 0.20E+00 2.6 0.00000523 -796.5500016812 -1.03E-07 27 Broy./Diag. 0.20E+00 2.4 0.00000193 -796.5499798411 2.18E-05 28 Broy./Diag. 0.20E+00 2.3 0.00000061 -796.5499583545 2.15E-05 *** SCF run converged in 28 steps *** Electronic density on regular grids: -263.9999997651 0.0000002349 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002344 Total charge density g-space grids: 0.0000002344 Overlap energy of the core charge distribution: 0.00000021920694 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.62986355895202 Hartree energy: 273.21737712688872 Exchange-correlation energy: -124.91702811918150 Electronic entropic energy: -0.00004349418433 Fermi energy: 0.07909194455244 Total energy: -796.54995835449745 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.067405 -0.067405 2 Au 1 11.082654 -0.082654 3 Au 1 10.940396 0.059604 4 Au 1 10.966573 0.033427 5 Au 1 10.976980 0.023020 6 Au 1 10.997810 0.002190 7 Au 1 10.962426 0.037574 8 Au 1 11.000933 -0.000933 9 Au 1 11.049954 -0.049954 10 Au 1 10.904140 0.095860 11 Au 1 10.946520 0.053480 12 Au 1 10.957764 0.042236 13 Au 1 11.021607 -0.021607 14 Au 1 11.025150 -0.025150 15 Au 1 10.990685 0.009315 16 Au 1 11.080509 -0.080509 17 Au 1 10.990458 0.009542 18 Au 1 10.908772 0.091228 19 Au 1 10.936129 0.063871 20 Au 1 10.928668 0.071332 21 Au 1 11.069714 -0.069714 22 Au 1 11.066817 -0.066817 23 Au 1 11.062433 -0.062433 24 Au 1 11.065502 -0.065502 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.055 -0.055 2 Au 1 11.000 11.001 -0.001 3 Au 1 11.000 10.987 0.013 4 Au 1 11.000 11.001 -0.001 5 Au 1 11.000 10.971 0.029 6 Au 1 11.000 10.976 0.024 7 Au 1 11.000 11.015 -0.015 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.006 -0.006 10 Au 1 11.000 10.992 0.008 11 Au 1 11.000 11.014 -0.014 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 11.006 -0.006 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.990 0.010 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.549952793312741 -------- Informations at step = 38 ------------ Optimization Method = BFGS Total Energy = -796.5499527933 Real energy change = -0.0045086602 Predicted change in energy = -0.0047092582 Scaling factor = 0.7913998191 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 75.373 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1340051240 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0115230348 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0031693333 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 39 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.07620743 -796.5604630196 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.04754917 -796.5970348668 -3.66E-02 3 Broy./Diag. 0.20E+00 2.3 0.01381026 -796.6238459577 -2.68E-02 4 Broy./Diag. 0.20E+00 2.4 0.01065308 -796.5637696856 6.01E-02 5 Broy./Diag. 0.20E+00 2.3 0.00688575 -796.5402935401 2.35E-02 6 Broy./Diag. 0.20E+00 2.4 0.00123159 -796.5359919044 4.30E-03 7 Broy./Diag. 0.20E+00 2.6 0.00141239 -796.5485744865 -1.26E-02 8 Broy./Diag. 0.20E+00 2.5 0.00076124 -796.5537871202 -5.21E-03 9 Broy./Diag. 0.20E+00 2.4 0.00042620 -796.5534614882 3.26E-04 10 Broy./Diag. 0.20E+00 2.4 0.00026133 -796.5522471446 1.21E-03 11 Broy./Diag. 0.20E+00 2.6 0.00023129 -796.5522205409 2.66E-05 12 Broy./Diag. 0.20E+00 2.8 0.00028666 -796.5525956438 -3.75E-04 13 Broy./Diag. 0.20E+00 2.8 0.00018249 -796.5532656837 -6.70E-04 14 Broy./Diag. 0.20E+00 2.7 0.00009902 -796.5535301578 -2.64E-04 15 Broy./Diag. 0.20E+00 2.7 0.00005241 -796.5535693898 -3.92E-05 16 Broy./Diag. 0.20E+00 2.8 0.00003179 -796.5534900785 7.93E-05 17 Broy./Diag. 0.20E+00 2.7 0.00002250 -796.5534727023 1.74E-05 18 Broy./Diag. 0.20E+00 2.7 0.00001024 -796.5534689757 3.73E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000809 -796.5535332150 -6.42E-05 20 Broy./Diag. 0.20E+00 2.7 0.00000406 -796.5535889966 -5.58E-05 21 Broy./Diag. 0.20E+00 2.7 0.00000556 -796.5536113164 -2.23E-05 22 Broy./Diag. 0.20E+00 2.7 0.00000802 -796.5536094099 1.91E-06 23 Broy./Diag. 0.20E+00 2.7 0.00000389 -796.5536219643 -1.26E-05 24 Broy./Diag. 0.20E+00 2.7 0.00000297 -796.5536208641 1.10E-06 25 Broy./Diag. 0.20E+00 2.7 0.00000108 -796.5536380369 -1.72E-05 26 Broy./Diag. 0.20E+00 2.7 0.00000108 -796.5536528266 -1.48E-05 27 Broy./Diag. 0.20E+00 2.7 0.00000055 -796.5536645322 -1.17E-05 *** SCF run converged in 27 steps *** Electronic density on regular grids: -264.0000000380 -0.0000000380 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000385 Total charge density g-space grids: -0.0000000385 Overlap energy of the core charge distribution: 0.00000026428132 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.62250198029000 Hartree energy: 273.24170548558538 Exchange-correlation energy: -124.93770588315977 Electronic entropic energy: -0.00003873284430 Fermi energy: 0.07867000834813 Total energy: -796.55366453219563 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064940 -0.064940 2 Au 1 11.080662 -0.080662 3 Au 1 10.945479 0.054521 4 Au 1 10.964792 0.035208 5 Au 1 10.991045 0.008955 6 Au 1 11.000930 -0.000930 7 Au 1 10.956285 0.043715 8 Au 1 10.999203 0.000797 9 Au 1 11.052039 -0.052039 10 Au 1 10.898841 0.101159 11 Au 1 10.947561 0.052439 12 Au 1 10.953968 0.046032 13 Au 1 11.020447 -0.020447 14 Au 1 11.015903 -0.015903 15 Au 1 10.992826 0.007174 16 Au 1 11.080119 -0.080119 17 Au 1 10.990258 0.009742 18 Au 1 10.909988 0.090012 19 Au 1 10.940134 0.059866 20 Au 1 10.929199 0.070801 21 Au 1 11.070484 -0.070484 22 Au 1 11.067469 -0.067469 23 Au 1 11.062640 -0.062640 24 Au 1 11.064785 -0.064785 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.052 -0.052 2 Au 1 11.000 10.998 0.002 3 Au 1 11.000 10.992 0.008 4 Au 1 11.000 11.003 -0.003 5 Au 1 11.000 10.975 0.025 6 Au 1 11.000 10.976 0.024 7 Au 1 11.000 11.009 -0.009 8 Au 1 11.000 10.989 0.011 9 Au 1 11.000 11.009 -0.009 10 Au 1 11.000 10.993 0.007 11 Au 1 11.000 11.011 -0.011 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 11.005 -0.005 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.990 0.010 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.553656200115483 -------- Informations at step = 39 ------------ Optimization Method = BFGS Total Energy = -796.5536562001 Real energy change = -0.0037034068 Predicted change in energy = -0.0029213461 Scaling factor = 0.7913998191 Step size = 0.2504319447 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 75.293 Convergence check : Max. step size = 0.2504319447 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0781060277 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0108040930 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0027438856 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 40 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.05212431 -796.5615931212 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.05160860 -796.5795107708 -1.79E-02 3 Broy./Diag. 0.20E+00 2.4 0.00825562 -796.6379982960 -5.85E-02 4 Broy./Diag. 0.20E+00 2.3 0.01066151 -796.5795091886 5.85E-02 5 Broy./Diag. 0.20E+00 2.4 0.00256594 -796.5524648628 2.70E-02 6 Broy./Diag. 0.20E+00 2.7 0.00054736 -796.5473202637 5.14E-03 7 Broy./Diag. 0.20E+00 2.7 0.00030738 -796.5522386608 -4.92E-03 8 Broy./Diag. 0.20E+00 2.7 0.00008003 -796.5566343016 -4.40E-03 9 Broy./Diag. 0.20E+00 2.7 0.00004959 -796.5565772779 5.70E-05 10 Broy./Diag. 0.20E+00 2.5 0.00012245 -796.5561146208 4.63E-04 11 Broy./Diag. 0.20E+00 2.4 0.00010749 -796.5561787746 -6.42E-05 12 Broy./Diag. 0.20E+00 2.4 0.00007702 -796.5566283441 -4.50E-04 13 Broy./Diag. 0.20E+00 2.4 0.00007335 -796.5571511062 -5.23E-04 14 Broy./Diag. 0.20E+00 2.4 0.00003612 -796.5579175451 -7.66E-04 15 Broy./Diag. 0.20E+00 2.6 0.00003125 -796.5581043928 -1.87E-04 16 Broy./Diag. 0.20E+00 2.7 0.00002517 -796.5581111492 -6.76E-06 17 Broy./Diag. 0.20E+00 2.7 0.00001380 -796.5581343669 -2.32E-05 18 Broy./Diag. 0.20E+00 2.7 0.00000644 -796.5581907971 -5.64E-05 19 Broy./Diag. 0.20E+00 2.7 0.00000232 -796.5582040255 -1.32E-05 20 Broy./Diag. 0.20E+00 2.7 0.00000255 -796.5582185034 -1.45E-05 21 Broy./Diag. 0.20E+00 2.7 0.00000238 -796.5582033718 1.51E-05 22 Broy./Diag. 0.20E+00 2.7 0.00000175 -796.5581842270 1.91E-05 23 Broy./Diag. 0.20E+00 2.4 0.00000102 -796.5581766479 7.58E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000146 -796.5581782915 -1.64E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000238 -796.5581775428 7.49E-07 26 Broy./Diag. 0.20E+00 2.4 0.00000143 -796.5581758020 1.74E-06 27 Broy./Diag. 0.20E+00 2.4 0.00000040 -796.5581689881 6.81E-06 *** SCF run converged in 27 steps *** Electronic density on regular grids: -263.9999998270 0.0000001730 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001725 Total charge density g-space grids: 0.0000001725 Overlap energy of the core charge distribution: 0.00000028209957 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.60852072424655 Hartree energy: 273.26479873783825 Exchange-correlation energy: -124.95133146374738 Electronic entropic energy: -0.00002962228906 Fermi energy: 0.07809370147782 Total energy: -796.55816898810644 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064823 -0.064823 2 Au 1 11.078500 -0.078500 3 Au 1 10.953431 0.046569 4 Au 1 10.967115 0.032885 5 Au 1 11.003077 -0.003077 6 Au 1 10.992421 0.007579 7 Au 1 10.952323 0.047677 8 Au 1 10.997309 0.002691 9 Au 1 11.047881 -0.047881 10 Au 1 10.898040 0.101960 11 Au 1 10.947477 0.052523 12 Au 1 10.949995 0.050005 13 Au 1 11.020729 -0.020729 14 Au 1 11.011861 -0.011861 15 Au 1 10.996066 0.003934 16 Au 1 11.080019 -0.080019 17 Au 1 10.990038 0.009962 18 Au 1 10.910013 0.089987 19 Au 1 10.943619 0.056381 20 Au 1 10.929657 0.070343 21 Au 1 11.070488 -0.070488 22 Au 1 11.068039 -0.068039 23 Au 1 11.063261 -0.063261 24 Au 1 11.063817 -0.063817 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 11.000 -0.000 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.999 0.001 5 Au 1 11.000 10.975 0.025 6 Au 1 11.000 10.975 0.025 7 Au 1 11.000 11.004 -0.004 8 Au 1 11.000 10.991 0.009 9 Au 1 11.000 11.007 -0.007 10 Au 1 11.000 10.995 0.005 11 Au 1 11.000 11.012 -0.012 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.011 -0.011 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.990 0.010 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.558161156050119 -------- Informations at step = 40 ------------ Optimization Method = BFGS Total Energy = -796.5581611561 Real energy change = -0.0045049559 Predicted change in energy = -0.0031955071 Scaling factor = 0.7913998191 Step size = 0.2723142232 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 73.469 Convergence check : Max. step size = 0.2723142232 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0784766803 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0044623099 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0016368958 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 41 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.06977390 -796.5651889204 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.06684005 -796.5150172427 5.02E-02 3 Broy./Diag. 0.20E+00 2.4 0.00874261 -796.6176276890 -1.03E-01 4 Broy./Diag. 0.20E+00 2.3 0.01080936 -796.5661605511 5.15E-02 5 Broy./Diag. 0.20E+00 2.4 0.00274263 -796.5505649093 1.56E-02 6 Broy./Diag. 0.20E+00 2.4 0.00112912 -796.5485944650 1.97E-03 7 Broy./Diag. 0.20E+00 2.5 0.00066491 -796.5533611808 -4.77E-03 8 Broy./Diag. 0.20E+00 2.4 0.00023610 -796.5581658090 -4.80E-03 9 Broy./Diag. 0.20E+00 2.4 0.00024277 -796.5581291893 3.66E-05 10 Broy./Diag. 0.20E+00 2.4 0.00021432 -796.5579260424 2.03E-04 11 Broy./Diag. 0.20E+00 2.4 0.00025414 -796.5578556169 7.04E-05 12 Broy./Diag. 0.20E+00 2.4 0.00014913 -796.5587109857 -8.55E-04 13 Broy./Diag. 0.20E+00 2.4 0.00013895 -796.5595806622 -8.70E-04 14 Broy./Diag. 0.20E+00 2.4 0.00007446 -796.5605399158 -9.59E-04 15 Broy./Diag. 0.20E+00 2.4 0.00004610 -796.5607954214 -2.56E-04 16 Broy./Diag. 0.20E+00 2.4 0.00004009 -796.5607885240 6.90E-06 17 Broy./Diag. 0.20E+00 2.4 0.00001539 -796.5607651487 2.34E-05 18 Broy./Diag. 0.20E+00 2.4 0.00001674 -796.5608888711 -1.24E-04 19 Broy./Diag. 0.20E+00 2.5 0.00000946 -796.5609636804 -7.48E-05 20 Broy./Diag. 0.20E+00 2.5 0.00001414 -796.5609875137 -2.38E-05 21 Broy./Diag. 0.20E+00 2.7 0.00000855 -796.5609527467 3.48E-05 22 Broy./Diag. 0.20E+00 2.7 0.00000801 -796.5609145888 3.82E-05 23 Broy./Diag. 0.20E+00 2.6 0.00000271 -796.5608879635 2.66E-05 24 Broy./Diag. 0.20E+00 2.5 0.00000429 -796.5608939436 -5.98E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000175 -796.5608863525 7.59E-06 26 Broy./Diag. 0.20E+00 2.4 0.00000177 -796.5608806199 5.73E-06 27 Broy./Diag. 0.20E+00 2.4 0.00000251 -796.5608643372 1.63E-05 28 Broy./Diag. 0.20E+00 2.6 0.00000105 -796.5608430160 2.13E-05 29 Broy./Diag. 0.20E+00 2.7 0.00000078 -796.5608393374 3.68E-06 *** SCF run converged in 29 steps *** Electronic density on regular grids: -264.0000001562 -0.0000001562 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000001566 Total charge density g-space grids: -0.0000001566 Overlap energy of the core charge distribution: 0.00000029716111 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.61308943478298 Hartree energy: 273.27417437983968 Exchange-correlation energy: -124.96794992502689 Electronic entropic energy: -0.00002587782318 Fermi energy: 0.07834912862559 Total energy: -796.56083933744696 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065870 -0.065870 2 Au 1 11.074228 -0.074228 3 Au 1 10.957667 0.042333 4 Au 1 10.969755 0.030245 5 Au 1 11.020618 -0.020618 6 Au 1 10.981859 0.018141 7 Au 1 10.948264 0.051736 8 Au 1 10.997995 0.002005 9 Au 1 11.035127 -0.035127 10 Au 1 10.900393 0.099607 11 Au 1 10.946442 0.053558 12 Au 1 10.948554 0.051446 13 Au 1 11.021281 -0.021281 14 Au 1 11.011250 -0.011250 15 Au 1 10.999648 0.000352 16 Au 1 11.079636 -0.079636 17 Au 1 10.991452 0.008548 18 Au 1 10.909235 0.090765 19 Au 1 10.944824 0.055176 20 Au 1 10.929379 0.070621 21 Au 1 11.070108 -0.070108 22 Au 1 11.068555 -0.068555 23 Au 1 11.063843 -0.063843 24 Au 1 11.064020 -0.064020 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.051 -0.051 2 Au 1 11.000 11.000 -0.000 3 Au 1 11.000 10.999 0.001 4 Au 1 11.000 10.996 0.004 5 Au 1 11.000 10.976 0.024 6 Au 1 11.000 10.972 0.028 7 Au 1 11.000 11.000 -0.000 8 Au 1 11.000 10.997 0.003 9 Au 1 11.000 11.000 -0.000 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 11.017 -0.017 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.011 -0.011 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.560844052463722 -------- Informations at step = 41 ------------ Optimization Method = BFGS Total Energy = -796.5608440525 Real energy change = -0.0026828964 Predicted change in energy = -0.0021712549 Scaling factor = 0.7913998191 Step size = 0.2871432508 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 76.293 Convergence check : Max. step size = 0.2871432508 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0752262624 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0069376600 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0014465434 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 42 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.07540222 -796.5654542700 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.07528743 -796.4718262755 9.36E-02 3 Broy./Diag. 0.20E+00 2.3 0.01270952 -796.6280150562 -1.56E-01 4 Broy./Diag. 0.20E+00 2.3 0.00683893 -796.5716877405 5.63E-02 5 Broy./Diag. 0.20E+00 2.4 0.00318432 -796.5544527428 1.72E-02 6 Broy./Diag. 0.20E+00 2.4 0.00138649 -796.5479239242 6.53E-03 7 Broy./Diag. 0.20E+00 2.5 0.00090168 -796.5501063366 -2.18E-03 8 Broy./Diag. 0.20E+00 2.4 0.00060635 -796.5555937320 -5.49E-03 9 Broy./Diag. 0.20E+00 2.4 0.00073042 -796.5575711473 -1.98E-03 10 Broy./Diag. 0.20E+00 2.4 0.00027784 -796.5586044079 -1.03E-03 11 Broy./Diag. 0.20E+00 2.4 0.00034577 -796.5579843231 6.20E-04 12 Broy./Diag. 0.20E+00 2.4 0.00012467 -796.5592718683 -1.29E-03 13 Broy./Diag. 0.20E+00 2.4 0.00018672 -796.5606292199 -1.36E-03 14 Broy./Diag. 0.20E+00 2.4 0.00006920 -796.5625152340 -1.89E-03 15 Broy./Diag. 0.20E+00 2.4 0.00007932 -796.5628419441 -3.27E-04 16 Broy./Diag. 0.20E+00 2.4 0.00007611 -796.5626434438 1.99E-04 17 Broy./Diag. 0.20E+00 2.4 0.00002424 -796.5624024352 2.41E-04 18 Broy./Diag. 0.20E+00 2.4 0.00002383 -796.5624239749 -2.15E-05 19 Broy./Diag. 0.20E+00 2.5 0.00000584 -796.5624599417 -3.60E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000707 -796.5625203667 -6.04E-05 21 Broy./Diag. 0.20E+00 2.7 0.00000476 -796.5625115510 8.82E-06 22 Broy./Diag. 0.20E+00 2.6 0.00000559 -796.5624744385 3.71E-05 23 Broy./Diag. 0.20E+00 2.4 0.00000393 -796.5624382461 3.62E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000420 -796.5624284654 9.78E-06 25 Broy./Diag. 0.20E+00 2.6 0.00000450 -796.5624311668 -2.70E-06 26 Broy./Diag. 0.20E+00 2.7 0.00000358 -796.5624329630 -1.80E-06 27 Broy./Diag. 0.20E+00 2.4 0.00000182 -796.5624157366 1.72E-05 28 Broy./Diag. 0.20E+00 2.8 0.00000114 -796.5623982961 1.74E-05 29 Broy./Diag. 0.20E+00 2.7 0.00000041 -796.5623883331 9.96E-06 *** SCF run converged in 29 steps *** Electronic density on regular grids: -264.0000004947 -0.0000004947 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000004952 Total charge density g-space grids: -0.0000004952 Overlap energy of the core charge distribution: 0.00000029515920 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.60144595140343 Hartree energy: 273.29381799744948 Exchange-correlation energy: -124.97750000410541 Electronic entropic energy: -0.00002492656131 Fermi energy: 0.07904689409982 Total energy: -796.56238833307305 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064350 -0.064350 2 Au 1 11.074384 -0.074384 3 Au 1 10.959168 0.040832 4 Au 1 10.967816 0.032184 5 Au 1 11.033562 -0.033562 6 Au 1 10.971672 0.028328 7 Au 1 10.953783 0.046217 8 Au 1 10.995971 0.004029 9 Au 1 11.027184 -0.027184 10 Au 1 10.900716 0.099284 11 Au 1 10.945525 0.054475 12 Au 1 10.943136 0.056864 13 Au 1 11.023118 -0.023118 14 Au 1 11.011122 -0.011122 15 Au 1 11.002964 -0.002964 16 Au 1 11.079411 -0.079411 17 Au 1 10.992316 0.007684 18 Au 1 10.910027 0.089973 19 Au 1 10.946072 0.053928 20 Au 1 10.929182 0.070818 21 Au 1 11.070159 -0.070159 22 Au 1 11.069637 -0.069637 23 Au 1 11.064318 -0.064318 24 Au 1 11.064408 -0.064408 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 11.001 -0.001 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.994 0.006 5 Au 1 11.000 10.977 0.023 6 Au 1 11.000 10.973 0.027 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.997 0.003 9 Au 1 11.000 10.995 0.005 10 Au 1 11.000 11.000 0.000 11 Au 1 11.000 11.019 -0.019 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.996 0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.562392102688364 -------- Informations at step = 42 ------------ Optimization Method = BFGS Total Energy = -796.5623921027 Real energy change = -0.0015480502 Predicted change in energy = -0.0009929150 Scaling factor = 0.7913998191 Step size = 0.2336135012 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 76.913 Convergence check : Max. step size = 0.2336135012 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0708013467 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0068359528 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0015737384 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 43 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.38650662 -796.5658771388 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.43265126 -795.8548174279 7.11E-01 3 Broy./Diag. 0.20E+00 2.3 0.04451564 -796.8062838747 -9.51E-01 4 Broy./Diag. 0.20E+00 2.4 0.00831902 -796.6671816712 1.39E-01 5 Broy./Diag. 0.20E+00 2.4 0.02197252 -796.5843088249 8.29E-02 6 Broy./Diag. 0.20E+00 2.4 0.00897070 -796.5173753744 6.69E-02 7 Broy./Diag. 0.20E+00 2.4 0.00315312 -796.5182884949 -9.13E-04 8 Broy./Diag. 0.20E+00 2.4 0.00157647 -796.5327136293 -1.44E-02 9 Broy./Diag. 0.20E+00 2.4 0.00189904 -796.5452142666 -1.25E-02 10 Broy./Diag. 0.20E+00 2.4 0.00137584 -796.5505689688 -5.35E-03 11 Broy./Diag. 0.20E+00 2.5 0.00143880 -796.5506819124 -1.13E-04 12 Broy./Diag. 0.20E+00 2.4 0.00105221 -796.5519573295 -1.28E-03 13 Broy./Diag. 0.20E+00 2.4 0.00048330 -796.5571791787 -5.22E-03 14 Broy./Diag. 0.20E+00 2.4 0.00048676 -796.5610174815 -3.84E-03 15 Broy./Diag. 0.20E+00 2.4 0.00020265 -796.5648562602 -3.84E-03 16 Broy./Diag. 0.20E+00 2.4 0.00013098 -796.5654276680 -5.71E-04 17 Broy./Diag. 0.20E+00 2.4 0.00023111 -796.5655700423 -1.42E-04 18 Broy./Diag. 0.20E+00 2.4 0.00015816 -796.5650655467 5.04E-04 19 Broy./Diag. 0.20E+00 2.5 0.00004869 -796.5646985862 3.67E-04 20 Broy./Diag. 0.20E+00 2.5 0.00001471 -796.5646453854 5.32E-05 21 Broy./Diag. 0.20E+00 2.4 0.00000837 -796.5647751269 -1.30E-04 22 Broy./Diag. 0.20E+00 2.4 0.00001011 -796.5647848421 -9.72E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000592 -796.5648020901 -1.72E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000683 -796.5647535926 4.85E-05 25 Broy./Diag. 0.20E+00 2.6 0.00000817 -796.5647165319 3.71E-05 26 Broy./Diag. 0.20E+00 2.7 0.00000533 -796.5647025437 1.40E-05 27 Broy./Diag. 0.20E+00 2.7 0.00000318 -796.5647089887 -6.44E-06 28 Broy./Diag. 0.20E+00 2.7 0.00000152 -796.5647106203 -1.63E-06 29 Broy./Diag. 0.20E+00 2.5 0.00000155 -796.5647099515 6.69E-07 30 Broy./Diag. 0.20E+00 2.4 0.00000115 -796.5647031694 6.78E-06 31 Broy./Diag. 0.20E+00 2.4 0.00000067 -796.5646987215 4.45E-06 *** SCF run converged in 31 steps *** Electronic density on regular grids: -263.9999998001 0.0000001999 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001994 Total charge density g-space grids: 0.0000001994 Overlap energy of the core charge distribution: 0.00000025661982 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.58405918153392 Hartree energy: 273.32235713654177 Exchange-correlation energy: -124.99096915581154 Electronic entropic energy: -0.00001849404944 Fermi energy: 0.08157112103940 Total energy: -796.56469872153036 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.060323 -0.060323 2 Au 1 11.075011 -0.075011 3 Au 1 10.957560 0.042440 4 Au 1 10.970723 0.029277 5 Au 1 11.057956 -0.057956 6 Au 1 10.959483 0.040517 7 Au 1 10.965604 0.034396 8 Au 1 10.984152 0.015848 9 Au 1 11.001158 -0.001158 10 Au 1 10.911575 0.088425 11 Au 1 10.938854 0.061146 12 Au 1 10.937720 0.062280 13 Au 1 11.023273 -0.023273 14 Au 1 11.014536 -0.014536 15 Au 1 11.008185 -0.008185 16 Au 1 11.078639 -0.078639 17 Au 1 10.994088 0.005912 18 Au 1 10.913588 0.086412 19 Au 1 10.946090 0.053910 20 Au 1 10.928855 0.071145 21 Au 1 11.070859 -0.070859 22 Au 1 11.070929 -0.070929 23 Au 1 11.064583 -0.064583 24 Au 1 11.066256 -0.066256 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.048 -0.048 2 Au 1 11.000 10.999 0.001 3 Au 1 11.000 10.994 0.006 4 Au 1 11.000 10.989 0.011 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.979 0.021 7 Au 1 11.000 11.001 -0.001 8 Au 1 11.000 10.997 0.003 9 Au 1 11.000 10.984 0.016 10 Au 1 11.000 11.002 -0.002 11 Au 1 11.000 11.019 -0.019 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 11.005 -0.005 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.998 0.002 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.564699963356020 -------- Informations at step = 43 ------------ Optimization Method = BFGS Total Energy = -796.5646999634 Real energy change = -0.0023078607 Predicted change in energy = -0.0024147895 Scaling factor = 0.7913998191 Step size = 0.4526483963 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 81.293 Convergence check : Max. step size = 0.4526483963 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1357947105 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0056570158 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0020420164 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 44 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.05569170 -796.5683472733 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.05486246 -796.5209310134 4.74E-02 3 Broy./Diag. 0.20E+00 2.3 0.00874481 -796.6359390031 -1.15E-01 4 Broy./Diag. 0.20E+00 2.3 0.00383812 -796.5825188477 5.34E-02 5 Broy./Diag. 0.20E+00 2.4 0.00209858 -796.5596332458 2.29E-02 6 Broy./Diag. 0.20E+00 2.5 0.00091993 -796.5522700459 7.36E-03 7 Broy./Diag. 0.20E+00 2.4 0.00068160 -796.5548158193 -2.55E-03 8 Broy./Diag. 0.20E+00 2.4 0.00050327 -796.5596188006 -4.80E-03 9 Broy./Diag. 0.20E+00 2.4 0.00061541 -796.5617223886 -2.10E-03 10 Broy./Diag. 0.20E+00 2.4 0.00026027 -796.5629088763 -1.19E-03 11 Broy./Diag. 0.20E+00 2.4 0.00017464 -796.5632472892 -3.38E-04 12 Broy./Diag. 0.20E+00 2.4 0.00013294 -796.5643221677 -1.07E-03 13 Broy./Diag. 0.20E+00 2.5 0.00007825 -796.5654394364 -1.12E-03 14 Broy./Diag. 0.20E+00 2.4 0.00003440 -796.5659783566 -5.39E-04 15 Broy./Diag. 0.20E+00 2.5 0.00002956 -796.5659940307 -1.57E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000903 -796.5660936425 -9.96E-05 17 Broy./Diag. 0.20E+00 2.4 0.00001099 -796.5661115592 -1.79E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000391 -796.5662173585 -1.06E-04 19 Broy./Diag. 0.20E+00 2.6 0.00000329 -796.5662767353 -5.94E-05 20 Broy./Diag. 0.20E+00 2.7 0.00000266 -796.5662853344 -8.60E-06 21 Broy./Diag. 0.20E+00 2.7 0.00000158 -796.5662626870 2.26E-05 22 Broy./Diag. 0.20E+00 2.7 0.00000150 -796.5662435942 1.91E-05 23 Broy./Diag. 0.20E+00 2.7 0.00000079 -796.5662294674 1.41E-05 *** SCF run converged in 23 steps *** Electronic density on regular grids: -264.0000019257 -0.0000019257 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000019261 Total charge density g-space grids: -0.0000019261 Overlap energy of the core charge distribution: 0.00000026155505 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.56460107564749 Hartree energy: 273.34963906206411 Exchange-correlation energy: -125.00032524602368 Electronic entropic energy: -0.00001697434925 Fermi energy: 0.08158785019905 Total energy: -796.56622946737991 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.060034 -0.060034 2 Au 1 11.080168 -0.080168 3 Au 1 10.956485 0.043515 4 Au 1 10.966580 0.033420 5 Au 1 11.060908 -0.060908 6 Au 1 10.958022 0.041978 7 Au 1 10.978276 0.021724 8 Au 1 10.976184 0.023816 9 Au 1 10.999741 0.000259 10 Au 1 10.913741 0.086259 11 Au 1 10.937951 0.062049 12 Au 1 10.925170 0.074830 13 Au 1 11.021675 -0.021675 14 Au 1 11.014438 -0.014438 15 Au 1 11.010498 -0.010498 16 Au 1 11.079386 -0.079386 17 Au 1 10.993144 0.006856 18 Au 1 10.916048 0.083952 19 Au 1 10.949713 0.050287 20 Au 1 10.927910 0.072090 21 Au 1 11.071312 -0.071312 22 Au 1 11.072213 -0.072213 23 Au 1 11.064814 -0.064814 24 Au 1 11.065588 -0.065588 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.999 0.001 3 Au 1 11.000 10.993 0.007 4 Au 1 11.000 10.990 0.010 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.981 0.019 7 Au 1 11.000 11.003 -0.003 8 Au 1 11.000 10.991 0.009 9 Au 1 11.000 10.987 0.013 10 Au 1 11.000 11.007 -0.007 11 Au 1 11.000 11.015 -0.015 12 Au 1 11.000 10.989 0.011 13 Au 1 11.000 11.004 -0.004 14 Au 1 11.000 11.010 -0.010 15 Au 1 11.000 10.998 0.002 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 11.003 -0.003 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.566223029161961 -------- Informations at step = 44 ------------ Optimization Method = BFGS Total Energy = -796.5662230292 Real energy change = -0.0015230658 Predicted change in energy = -0.0012527359 Scaling factor = 0.7913998191 Step size = 0.2732277367 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.941 Convergence check : Max. step size = 0.2732277367 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0746349134 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0044829142 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0014306306 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 45 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02623969 -796.5616285349 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.02055355 -796.5006515548 6.10E-02 3 Broy./Diag. 0.20E+00 2.4 0.00444557 -796.5482304973 -4.76E-02 4 Broy./Diag. 0.20E+00 2.4 0.00790582 -796.5466084408 1.62E-03 5 Broy./Diag. 0.20E+00 2.4 0.00281055 -796.5584020763 -1.18E-02 6 Broy./Diag. 0.20E+00 2.6 0.00091472 -796.5638086328 -5.41E-03 7 Broy./Diag. 0.20E+00 2.8 0.00066959 -796.5641110474 -3.02E-04 8 Broy./Diag. 0.20E+00 2.7 0.00065883 -796.5642655394 -1.54E-04 9 Broy./Diag. 0.20E+00 2.7 0.00035392 -796.5653167005 -1.05E-03 10 Broy./Diag. 0.20E+00 2.8 0.00019755 -796.5658596008 -5.43E-04 11 Broy./Diag. 0.20E+00 2.7 0.00020974 -796.5661920944 -3.32E-04 12 Broy./Diag. 0.20E+00 2.5 0.00011347 -796.5667354568 -5.43E-04 13 Broy./Diag. 0.20E+00 2.5 0.00007648 -796.5669654783 -2.30E-04 14 Broy./Diag. 0.20E+00 2.5 0.00005414 -796.5671007158 -1.35E-04 15 Broy./Diag. 0.20E+00 2.5 0.00003994 -796.5671856652 -8.49E-05 16 Broy./Diag. 0.20E+00 2.4 0.00001859 -796.5673407523 -1.55E-04 17 Broy./Diag. 0.20E+00 2.5 0.00001561 -796.5674266952 -8.59E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000638 -796.5675046331 -7.79E-05 19 Broy./Diag. 0.20E+00 2.4 0.00000791 -796.5675233942 -1.88E-05 20 Broy./Diag. 0.20E+00 2.4 0.00001558 -796.5675389324 -1.55E-05 21 Broy./Diag. 0.20E+00 2.6 0.00001390 -796.5675447745 -5.84E-06 22 Broy./Diag. 0.20E+00 2.7 0.00000847 -796.5675607600 -1.60E-05 23 Broy./Diag. 0.20E+00 2.8 0.00000474 -796.5675677288 -6.97E-06 24 Broy./Diag. 0.20E+00 2.8 0.00000416 -796.5675744061 -6.68E-06 25 Broy./Diag. 0.20E+00 2.7 0.00000340 -796.5675755495 -1.14E-06 26 Broy./Diag. 0.20E+00 2.7 0.00000322 -796.5675695571 5.99E-06 27 Broy./Diag. 0.20E+00 2.8 0.00000114 -796.5675632786 6.28E-06 28 Broy./Diag. 0.20E+00 2.8 0.00000112 -796.5675635642 -2.86E-07 29 Broy./Diag. 0.20E+00 2.5 0.00000093 -796.5675638828 -3.19E-07 *** SCF run converged in 29 steps *** Electronic density on regular grids: -263.9999999890 0.0000000110 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000106 Total charge density g-space grids: 0.0000000106 Overlap energy of the core charge distribution: 0.00000025805321 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.54467112229099 Hartree energy: 273.35667275736949 Exchange-correlation energy: -124.98876653745664 Electronic entropic energy: -0.00001383665506 Fermi energy: 0.08185759878830 Total energy: -796.56756388275323 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057201 -0.057201 2 Au 1 11.082162 -0.082162 3 Au 1 10.952841 0.047159 4 Au 1 10.969473 0.030527 5 Au 1 11.064500 -0.064500 6 Au 1 10.966582 0.033418 7 Au 1 10.976701 0.023299 8 Au 1 10.973450 0.026550 9 Au 1 11.000005 -0.000005 10 Au 1 10.922816 0.077184 11 Au 1 10.930634 0.069366 12 Au 1 10.922244 0.077756 13 Au 1 11.019518 -0.019518 14 Au 1 11.013773 -0.013773 15 Au 1 11.006369 -0.006369 16 Au 1 11.080006 -0.080006 17 Au 1 10.991872 0.008128 18 Au 1 10.918285 0.081715 19 Au 1 10.950201 0.049799 20 Au 1 10.927490 0.072510 21 Au 1 11.072051 -0.072051 22 Au 1 11.071871 -0.071871 23 Au 1 11.064165 -0.064165 24 Au 1 11.065789 -0.065789 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.047 -0.047 2 Au 1 11.000 10.997 0.003 3 Au 1 11.000 10.991 0.009 4 Au 1 11.000 10.993 0.007 5 Au 1 11.000 10.979 0.021 6 Au 1 11.000 10.986 0.014 7 Au 1 11.000 11.005 -0.005 8 Au 1 11.000 10.989 0.011 9 Au 1 11.000 10.991 0.009 10 Au 1 11.000 11.007 -0.007 11 Au 1 11.000 11.011 -0.011 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.005 -0.005 14 Au 1 11.000 11.009 -0.009 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.003 -0.003 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.567545717668509 -------- Informations at step = 45 ------------ Optimization Method = BFGS Total Energy = -796.5675457177 Real energy change = -0.0013226885 Predicted change in energy = -0.0013054488 Scaling factor = 0.7913998191 Step size = 0.1150954349 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 79.803 Convergence check : Max. step size = 0.1150954349 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0335075798 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0028768002 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0010578405 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 46 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.05101695 -796.5682545357 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.05267068 -796.4881188196 8.01E-02 3 Broy./Diag. 0.20E+00 2.3 0.00686261 -796.6032948366 -1.15E-01 4 Broy./Diag. 0.20E+00 2.4 0.00358593 -796.5679567094 3.53E-02 5 Broy./Diag. 0.20E+00 2.4 0.00197190 -796.5595270863 8.43E-03 6 Broy./Diag. 0.20E+00 2.4 0.00109498 -796.5574379139 2.09E-03 7 Broy./Diag. 0.20E+00 2.4 0.00061326 -796.5592060432 -1.77E-03 8 Broy./Diag. 0.20E+00 2.4 0.00050776 -796.5621337599 -2.93E-03 9 Broy./Diag. 0.20E+00 2.4 0.00046918 -796.5641902976 -2.06E-03 10 Broy./Diag. 0.20E+00 2.5 0.00024295 -796.5653647662 -1.17E-03 11 Broy./Diag. 0.20E+00 2.5 0.00013323 -796.5658602627 -4.95E-04 12 Broy./Diag. 0.20E+00 2.5 0.00013884 -796.5665322530 -6.72E-04 13 Broy./Diag. 0.20E+00 2.4 0.00006023 -796.5677426165 -1.21E-03 14 Broy./Diag. 0.20E+00 2.4 0.00009096 -796.5680106266 -2.68E-04 15 Broy./Diag. 0.20E+00 2.4 0.00002236 -796.5683848119 -3.74E-04 16 Broy./Diag. 0.20E+00 2.4 0.00001834 -796.5683589161 2.59E-05 17 Broy./Diag. 0.20E+00 2.4 0.00003083 -796.5683859650 -2.70E-05 18 Broy./Diag. 0.20E+00 2.4 0.00002742 -796.5683767402 9.22E-06 19 Broy./Diag. 0.20E+00 2.5 0.00001541 -796.5683383142 3.84E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000225 -796.5682889576 4.94E-05 21 Broy./Diag. 0.20E+00 2.4 0.00000194 -796.5682903075 -1.35E-06 22 Broy./Diag. 0.20E+00 2.5 0.00000197 -796.5682830349 7.27E-06 23 Broy./Diag. 0.20E+00 2.5 0.00000064 -796.5682854561 -2.42E-06 *** SCF run converged in 23 steps *** Electronic density on regular grids: -264.0000024493 -0.0000024493 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000024498 Total charge density g-space grids: -0.0000024498 Overlap energy of the core charge distribution: 0.00000025806921 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.53274007790390 Hartree energy: 273.37138643463913 Exchange-correlation energy: -124.99227194896000 Electronic entropic energy: -0.00001263146879 Fermi energy: 0.08180738880585 Total energy: -796.56828545608141 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057685 -0.057685 2 Au 1 11.083123 -0.083123 3 Au 1 10.954086 0.045914 4 Au 1 10.971199 0.028801 5 Au 1 11.067469 -0.067469 6 Au 1 10.961845 0.038155 7 Au 1 10.983734 0.016266 8 Au 1 10.969542 0.030458 9 Au 1 10.996854 0.003146 10 Au 1 10.925947 0.074053 11 Au 1 10.927306 0.072694 12 Au 1 10.913345 0.086655 13 Au 1 11.020276 -0.020276 14 Au 1 11.013929 -0.013929 15 Au 1 11.007730 -0.007730 16 Au 1 11.079648 -0.079648 17 Au 1 10.990856 0.009144 18 Au 1 10.921962 0.078038 19 Au 1 10.951166 0.048834 20 Au 1 10.927606 0.072394 21 Au 1 11.072252 -0.072252 22 Au 1 11.072396 -0.072396 23 Au 1 11.064182 -0.064182 24 Au 1 11.065862 -0.065862 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.996 0.004 3 Au 1 11.000 10.992 0.008 4 Au 1 11.000 10.992 0.008 5 Au 1 11.000 10.979 0.021 6 Au 1 11.000 10.988 0.012 7 Au 1 11.000 11.005 -0.005 8 Au 1 11.000 10.987 0.013 9 Au 1 11.000 10.991 0.009 10 Au 1 11.000 11.008 -0.008 11 Au 1 11.000 11.009 -0.009 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 11.006 -0.006 14 Au 1 11.000 11.009 -0.009 15 Au 1 11.000 10.998 0.002 16 Au 1 11.000 11.014 -0.014 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.005 -0.005 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.003 -0.003 22 Au 1 11.000 11.004 -0.004 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.568275756232197 -------- Informations at step = 46 ------------ Optimization Method = BFGS Total Energy = -796.5682757562 Real energy change = -0.0007300386 Predicted change in energy = -0.0004439301 Scaling factor = 0.7913998191 Step size = 0.1493653604 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 60.770 Convergence check : Max. step size = 0.1493653604 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0462675119 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0033915622 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0010254486 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 47 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.16731317 -796.5650791852 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.16504241 -796.3081702694 2.57E-01 3 Broy./Diag. 0.20E+00 2.3 0.01689682 -796.6431167094 -3.35E-01 4 Broy./Diag. 0.20E+00 2.3 0.01236407 -796.5580834886 8.50E-02 5 Broy./Diag. 0.20E+00 2.4 0.00639869 -796.5390221935 1.91E-02 6 Broy./Diag. 0.20E+00 2.6 0.00422482 -796.5374920825 1.53E-03 7 Broy./Diag. 0.20E+00 2.4 0.00173700 -796.5470448389 -9.55E-03 8 Broy./Diag. 0.20E+00 2.4 0.00139435 -796.5540919590 -7.05E-03 9 Broy./Diag. 0.20E+00 2.4 0.00138612 -796.5579897897 -3.90E-03 10 Broy./Diag. 0.20E+00 2.4 0.00070235 -796.5614825823 -3.49E-03 11 Broy./Diag. 0.20E+00 2.5 0.00048568 -796.5627190252 -1.24E-03 12 Broy./Diag. 0.20E+00 2.5 0.00045172 -796.5642160767 -1.50E-03 13 Broy./Diag. 0.20E+00 2.4 0.00032442 -796.5674592616 -3.24E-03 14 Broy./Diag. 0.20E+00 2.4 0.00017859 -796.5698220293 -2.36E-03 15 Broy./Diag. 0.20E+00 2.4 0.00012901 -796.5705413797 -7.19E-04 16 Broy./Diag. 0.20E+00 2.4 0.00016856 -796.5704362427 1.05E-04 17 Broy./Diag. 0.20E+00 2.4 0.00009654 -796.5703053670 1.31E-04 18 Broy./Diag. 0.20E+00 2.5 0.00003931 -796.5701988788 1.06E-04 19 Broy./Diag. 0.20E+00 2.5 0.00002501 -796.5702447718 -4.59E-05 20 Broy./Diag. 0.20E+00 2.5 0.00000981 -796.5702231312 2.16E-05 21 Broy./Diag. 0.20E+00 2.5 0.00000605 -796.5702006149 2.25E-05 22 Broy./Diag. 0.20E+00 2.4 0.00000487 -796.5701644939 3.61E-05 23 Broy./Diag. 0.20E+00 2.4 0.00000351 -796.5701417708 2.27E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000445 -796.5701354754 6.30E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000388 -796.5701370677 -1.59E-06 26 Broy./Diag. 0.20E+00 2.4 0.00000456 -796.5701322222 4.85E-06 27 Broy./Diag. 0.20E+00 2.5 0.00000231 -796.5701174797 1.47E-05 28 Broy./Diag. 0.20E+00 2.5 0.00000266 -796.5701010121 1.65E-05 29 Broy./Diag. 0.20E+00 2.5 0.00000137 -796.5700893104 1.17E-05 30 Broy./Diag. 0.20E+00 2.5 0.00000061 -796.5700881968 1.11E-06 *** SCF run converged in 30 steps *** Electronic density on regular grids: -264.0000003272 -0.0000003272 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000003276 Total charge density g-space grids: -0.0000003276 Overlap energy of the core charge distribution: 0.00000027271376 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50246774394464 Hartree energy: 273.40296932514963 Exchange-correlation energy: -124.99538699533244 Electronic entropic energy: -0.00001089692393 Fermi energy: 0.08080386574161 Total energy: -796.57008819676378 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.059029 -0.059029 2 Au 1 11.084375 -0.084375 3 Au 1 10.959071 0.040929 4 Au 1 10.976843 0.023157 5 Au 1 11.075244 -0.075244 6 Au 1 10.951733 0.048267 7 Au 1 10.996869 0.003131 8 Au 1 10.964393 0.035607 9 Au 1 10.997043 0.002957 10 Au 1 10.927612 0.072388 11 Au 1 10.919548 0.080452 12 Au 1 10.877758 0.122242 13 Au 1 11.024976 -0.024976 14 Au 1 11.016784 -0.016784 15 Au 1 11.013049 -0.013049 16 Au 1 11.078547 -0.078547 17 Au 1 10.986123 0.013877 18 Au 1 10.933001 0.066999 19 Au 1 10.952707 0.047293 20 Au 1 10.928609 0.071391 21 Au 1 11.072498 -0.072498 22 Au 1 11.073667 -0.073667 23 Au 1 11.064417 -0.064417 24 Au 1 11.066102 -0.066102 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.052 -0.052 2 Au 1 11.000 10.994 0.006 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.992 0.008 5 Au 1 11.000 10.977 0.023 6 Au 1 11.000 10.991 0.009 7 Au 1 11.000 11.002 -0.002 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.991 0.009 10 Au 1 11.000 11.013 -0.013 11 Au 1 11.000 11.008 -0.008 12 Au 1 11.000 10.984 0.016 13 Au 1 11.000 11.006 -0.006 14 Au 1 11.000 11.007 -0.007 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 11.000 0.000 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.005 -0.005 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.005 -0.005 23 Au 1 11.000 11.002 -0.002 24 Au 1 11.000 10.997 0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.570086263469534 -------- Informations at step = 47 ------------ Optimization Method = BFGS Total Energy = -796.5700862635 Real energy change = -0.0018105072 Predicted change in energy = -0.0013525670 Scaling factor = 0.7913998191 Step size = 0.3180424066 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 78.243 Convergence check : Max. step size = 0.3180424066 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.1007688158 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0043055792 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0012560928 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 48 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.08439588 -796.5681068895 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.08261323 -796.4724876901 9.56E-02 3 Broy./Diag. 0.20E+00 2.4 0.00935191 -796.6121243023 -1.40E-01 4 Broy./Diag. 0.20E+00 2.4 0.00673143 -796.5624978806 4.96E-02 5 Broy./Diag. 0.20E+00 2.4 0.00211254 -796.5524605501 1.00E-02 6 Broy./Diag. 0.20E+00 2.6 0.00153467 -796.5551091255 -2.65E-03 7 Broy./Diag. 0.20E+00 2.7 0.00067550 -796.5608108975 -5.70E-03 8 Broy./Diag. 0.20E+00 2.7 0.00048960 -796.5645562915 -3.75E-03 9 Broy./Diag. 0.20E+00 2.7 0.00074483 -796.5655548172 -9.99E-04 10 Broy./Diag. 0.20E+00 2.4 0.00038440 -796.5669005978 -1.35E-03 11 Broy./Diag. 0.20E+00 2.4 0.00035455 -796.5674511629 -5.51E-04 12 Broy./Diag. 0.20E+00 2.4 0.00022497 -796.5686784162 -1.23E-03 13 Broy./Diag. 0.20E+00 2.6 0.00013198 -796.5704896906 -1.81E-03 14 Broy./Diag. 0.20E+00 2.7 0.00009870 -796.5715519106 -1.06E-03 15 Broy./Diag. 0.20E+00 2.5 0.00004654 -796.5717954761 -2.44E-04 16 Broy./Diag. 0.20E+00 2.5 0.00007197 -796.5716691576 1.26E-04 17 Broy./Diag. 0.20E+00 2.5 0.00004224 -796.5716431875 2.60E-05 18 Broy./Diag. 0.20E+00 2.5 0.00002289 -796.5716273324 1.59E-05 19 Broy./Diag. 0.20E+00 2.4 0.00001432 -796.5716738782 -4.65E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000466 -796.5716619420 1.19E-05 21 Broy./Diag. 0.20E+00 2.4 0.00000284 -796.5716419937 1.99E-05 22 Broy./Diag. 0.20E+00 2.4 0.00000232 -796.5716191023 2.29E-05 23 Broy./Diag. 0.20E+00 2.4 0.00000163 -796.5716083597 1.07E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000189 -796.5716084133 -5.36E-08 25 Broy./Diag. 0.20E+00 2.5 0.00000112 -796.5716123544 -3.94E-06 26 Broy./Diag. 0.20E+00 2.5 0.00000168 -796.5716109130 1.44E-06 27 Broy./Diag. 0.20E+00 2.5 0.00000112 -796.5716036938 7.22E-06 28 Broy./Diag. 0.20E+00 2.4 0.00000126 -796.5715955380 8.16E-06 29 Broy./Diag. 0.20E+00 2.4 0.00000093 -796.5715910339 4.50E-06 *** SCF run converged in 29 steps *** Electronic density on regular grids: -264.0000000926 -0.0000000926 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000931 Total charge density g-space grids: -0.0000000931 Overlap energy of the core charge distribution: 0.00000029819931 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.48487223372643 Hartree energy: 273.42164984299609 Exchange-correlation energy: -124.99797481402305 Electronic entropic energy: -0.00001094847614 Fermi energy: 0.07942689421317 Total energy: -796.57159103386664 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.062703 -0.062703 2 Au 1 11.080489 -0.080489 3 Au 1 10.961317 0.038683 4 Au 1 10.984457 0.015543 5 Au 1 11.085877 -0.085877 6 Au 1 10.945857 0.054143 7 Au 1 10.998825 0.001175 8 Au 1 10.964442 0.035558 9 Au 1 11.004014 -0.004014 10 Au 1 10.927313 0.072687 11 Au 1 10.914358 0.085642 12 Au 1 10.843907 0.156093 13 Au 1 11.029991 -0.029991 14 Au 1 11.019837 -0.019837 15 Au 1 11.014186 -0.014186 16 Au 1 11.078679 -0.078679 17 Au 1 10.980210 0.019790 18 Au 1 10.943133 0.056867 19 Au 1 10.952518 0.047482 20 Au 1 10.929932 0.070068 21 Au 1 11.072395 -0.072395 22 Au 1 11.073640 -0.073640 23 Au 1 11.065103 -0.065103 24 Au 1 11.066818 -0.066818 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.055 -0.055 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 11.000 0.000 4 Au 1 11.000 10.991 0.009 5 Au 1 11.000 10.976 0.024 6 Au 1 11.000 10.992 0.008 7 Au 1 11.000 11.001 -0.001 8 Au 1 11.000 10.982 0.018 9 Au 1 11.000 10.993 0.007 10 Au 1 11.000 11.015 -0.015 11 Au 1 11.000 11.011 -0.011 12 Au 1 11.000 10.982 0.018 13 Au 1 11.000 11.005 -0.005 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.015 -0.015 17 Au 1 11.000 10.999 0.001 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.005 -0.005 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.005 -0.005 23 Au 1 11.000 11.001 -0.001 24 Au 1 11.000 10.998 0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.571588984242339 -------- Informations at step = 48 ------------ Optimization Method = BFGS Total Energy = -796.5715889842 Real energy change = -0.0015027208 Predicted change in energy = -0.0010420914 Scaling factor = 0.7913998191 Step size = 0.2402466793 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 77.244 Convergence check : Max. step size = 0.2402466793 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0656061445 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0073033429 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0017602721 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 49 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.05705389 -796.5700489652 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.04363263 -796.5385557793 3.15E-02 3 Broy./Diag. 0.20E+00 2.5 0.00667962 -796.6028374655 -6.43E-02 4 Broy./Diag. 0.20E+00 2.6 0.00858988 -796.5699663897 3.29E-02 5 Broy./Diag. 0.20E+00 2.4 0.00117894 -796.5620714878 7.89E-03 6 Broy./Diag. 0.20E+00 2.4 0.00029159 -796.5659967224 -3.93E-03 7 Broy./Diag. 0.20E+00 2.4 0.00034770 -796.5688904639 -2.89E-03 8 Broy./Diag. 0.20E+00 2.6 0.00008109 -796.5706620786 -1.77E-03 9 Broy./Diag. 0.20E+00 2.7 0.00014653 -796.5708524094 -1.90E-04 10 Broy./Diag. 0.20E+00 2.8 0.00009026 -796.5711528283 -3.00E-04 11 Broy./Diag. 0.20E+00 2.7 0.00019096 -796.5710993357 5.35E-05 12 Broy./Diag. 0.20E+00 2.7 0.00014297 -796.5717038352 -6.04E-04 13 Broy./Diag. 0.20E+00 2.8 0.00007418 -796.5727278777 -1.02E-03 14 Broy./Diag. 0.20E+00 2.7 0.00005534 -796.5733339889 -6.06E-04 15 Broy./Diag. 0.20E+00 2.7 0.00002153 -796.5735653238 -2.31E-04 16 Broy./Diag. 0.20E+00 2.4 0.00001441 -796.5735177068 4.76E-05 17 Broy./Diag. 0.20E+00 2.5 0.00001581 -796.5735354963 -1.78E-05 18 Broy./Diag. 0.20E+00 2.4 0.00001279 -796.5735275384 7.96E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000692 -796.5735382443 -1.07E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000238 -796.5735186398 1.96E-05 21 Broy./Diag. 0.20E+00 2.4 0.00000131 -796.5735010851 1.76E-05 22 Broy./Diag. 0.20E+00 2.4 0.00000079 -796.5734888312 1.23E-05 *** SCF run converged in 22 steps *** Electronic density on regular grids: -264.0000000928 -0.0000000928 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000933 Total charge density g-space grids: -0.0000000933 Overlap energy of the core charge distribution: 0.00000032092254 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46852949746324 Hartree energy: 273.43581939433011 Exchange-correlation energy: -124.99769864976960 Electronic entropic energy: -0.00001174786205 Fermi energy: 0.07805173221540 Total energy: -796.57348883123018 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065823 -0.065823 2 Au 1 11.075159 -0.075159 3 Au 1 10.962079 0.037921 4 Au 1 10.993698 0.006302 5 Au 1 11.094250 -0.094250 6 Au 1 10.945596 0.054404 7 Au 1 10.992803 0.007197 8 Au 1 10.966151 0.033849 9 Au 1 11.016733 -0.016733 10 Au 1 10.929288 0.070712 11 Au 1 10.909911 0.090089 12 Au 1 10.811096 0.188904 13 Au 1 11.035087 -0.035087 14 Au 1 11.025221 -0.025221 15 Au 1 11.009954 -0.009954 16 Au 1 11.080043 -0.080043 17 Au 1 10.971866 0.028134 18 Au 1 10.952863 0.047137 19 Au 1 10.950903 0.049097 20 Au 1 10.932406 0.067594 21 Au 1 11.072081 -0.072081 22 Au 1 11.072699 -0.072699 23 Au 1 11.066354 -0.066354 24 Au 1 11.067936 -0.067936 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.057 -0.057 2 Au 1 11.000 10.991 0.009 3 Au 1 11.000 11.002 -0.002 4 Au 1 11.000 10.988 0.012 5 Au 1 11.000 10.976 0.024 6 Au 1 11.000 10.995 0.005 7 Au 1 11.000 11.002 -0.002 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 11.018 -0.018 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.982 0.018 13 Au 1 11.000 11.003 -0.003 14 Au 1 11.000 11.001 -0.001 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.014 -0.014 17 Au 1 11.000 11.000 0.000 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.005 -0.005 20 Au 1 11.000 10.987 0.013 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.573493870411539 -------- Informations at step = 49 ------------ Optimization Method = BFGS Total Energy = -796.5734938704 Real energy change = -0.0019048862 Predicted change in energy = -0.0015079101 Scaling factor = 0.7913998191 Step size = 0.2358678085 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.329 Convergence check : Max. step size = 0.2358678085 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0618904346 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0091612968 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0020481478 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 50 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.05441514 -796.5735625858 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.05205672 -796.6400121069 -6.64E-02 3 Broy./Diag. 0.20E+00 2.6 0.00850341 -796.5476938182 9.23E-02 4 Broy./Diag. 0.20E+00 2.7 0.00691768 -796.5741936088 -2.65E-02 5 Broy./Diag. 0.20E+00 2.7 0.00266948 -796.5817635378 -7.57E-03 6 Broy./Diag. 0.20E+00 2.7 0.00088651 -796.5888922235 -7.13E-03 7 Broy./Diag. 0.20E+00 2.7 0.00070674 -796.5857314822 3.16E-03 8 Broy./Diag. 0.20E+00 2.7 0.00048703 -796.5816586622 4.07E-03 9 Broy./Diag. 0.20E+00 2.8 0.00061123 -796.5799835947 1.68E-03 10 Broy./Diag. 0.20E+00 2.7 0.00037759 -796.5789643243 1.02E-03 11 Broy./Diag. 0.20E+00 2.7 0.00032390 -796.5788311694 1.33E-04 12 Broy./Diag. 0.20E+00 2.7 0.00024112 -796.5783573744 4.74E-04 13 Broy./Diag. 0.20E+00 2.8 0.00013250 -796.5771502841 1.21E-03 14 Broy./Diag. 0.20E+00 2.7 0.00011505 -796.5761577601 9.93E-04 15 Broy./Diag. 0.20E+00 2.5 0.00005060 -796.5755243973 6.33E-04 16 Broy./Diag. 0.20E+00 2.4 0.00005689 -796.5756091549 -8.48E-05 17 Broy./Diag. 0.20E+00 2.4 0.00003731 -796.5756467930 -3.76E-05 18 Broy./Diag. 0.20E+00 2.4 0.00001921 -796.5756771059 -3.03E-05 19 Broy./Diag. 0.20E+00 2.4 0.00001186 -796.5756189004 5.82E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000712 -796.5756129150 5.99E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000600 -796.5756300376 -1.71E-05 22 Broy./Diag. 0.20E+00 2.5 0.00000319 -796.5756555882 -2.56E-05 23 Broy./Diag. 0.20E+00 2.5 0.00000274 -796.5756681966 -1.26E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000199 -796.5756748116 -6.61E-06 25 Broy./Diag. 0.20E+00 2.5 0.00000091 -796.5756738879 9.24E-07 *** SCF run converged in 25 steps *** Electronic density on regular grids: -264.0000005782 -0.0000005782 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000005787 Total charge density g-space grids: -0.0000005787 Overlap energy of the core charge distribution: 0.00000031824733 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46019423940515 Hartree energy: 273.43130228583163 Exchange-correlation energy: -124.98703109602786 Electronic entropic energy: -0.00001198901111 Fermi energy: 0.07794399803310 Total energy: -796.57567388791881 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.067065 -0.067065 2 Au 1 11.070436 -0.070436 3 Au 1 10.959254 0.040746 4 Au 1 10.999525 0.000475 5 Au 1 11.088575 -0.088575 6 Au 1 10.954462 0.045538 7 Au 1 10.975928 0.024072 8 Au 1 10.972378 0.027622 9 Au 1 11.026778 -0.026778 10 Au 1 10.927377 0.072623 11 Au 1 10.914579 0.085421 12 Au 1 10.812670 0.187330 13 Au 1 11.032689 -0.032689 14 Au 1 11.023069 -0.023069 15 Au 1 11.009587 -0.009587 16 Au 1 11.080265 -0.080265 17 Au 1 10.970852 0.029148 18 Au 1 10.952461 0.047539 19 Au 1 10.948920 0.051080 20 Au 1 10.934318 0.065682 21 Au 1 11.071672 -0.071672 22 Au 1 11.072694 -0.072694 23 Au 1 11.066312 -0.066312 24 Au 1 11.068137 -0.068137 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.056 -0.056 2 Au 1 11.000 10.991 0.009 3 Au 1 11.000 11.000 0.000 4 Au 1 11.000 10.985 0.015 5 Au 1 11.000 10.976 0.024 6 Au 1 11.000 10.994 0.006 7 Au 1 11.000 11.005 -0.005 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 11.016 -0.016 11 Au 1 11.000 11.012 -0.012 12 Au 1 11.000 10.983 0.017 13 Au 1 11.000 11.002 -0.002 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.014 -0.014 17 Au 1 11.000 11.000 0.000 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.986 0.014 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 10.999 0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.575685773314035 -------- Informations at step = 50 ------------ Optimization Method = BFGS Total Energy = -796.5756857733 Real energy change = -0.0021919029 Predicted change in energy = -0.0018194862 Scaling factor = 0.7913998191 Step size = 0.2543903847 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 69.600 Convergence check : Max. step size = 0.2543903847 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0698649031 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0064687670 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0016375114 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 51 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.05961850 -796.5868049682 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.06364234 -796.5101392683 7.67E-02 3 Broy./Diag. 0.20E+00 2.4 0.01177989 -796.6285888033 -1.18E-01 4 Broy./Diag. 0.20E+00 2.3 0.01511063 -796.5691731938 5.94E-02 5 Broy./Diag. 0.20E+00 2.4 0.00376998 -796.5530583906 1.61E-02 6 Broy./Diag. 0.20E+00 2.5 0.00207433 -796.5545881737 -1.53E-03 7 Broy./Diag. 0.20E+00 2.5 0.00150910 -796.5643002846 -9.71E-03 8 Broy./Diag. 0.20E+00 2.4 0.00106690 -796.5716723035 -7.37E-03 9 Broy./Diag. 0.20E+00 2.4 0.00098100 -796.5725528965 -8.81E-04 10 Broy./Diag. 0.20E+00 2.4 0.00045571 -796.5723820291 1.71E-04 11 Broy./Diag. 0.20E+00 2.4 0.00032330 -796.5729453294 -5.63E-04 12 Broy./Diag. 0.20E+00 2.4 0.00036131 -796.5741209036 -1.18E-03 13 Broy./Diag. 0.20E+00 2.4 0.00024375 -796.5760422721 -1.92E-03 14 Broy./Diag. 0.20E+00 2.5 0.00017401 -796.5771411764 -1.10E-03 15 Broy./Diag. 0.20E+00 2.4 0.00006849 -796.5774685430 -3.27E-04 16 Broy./Diag. 0.20E+00 2.4 0.00008910 -796.5772811979 1.87E-04 17 Broy./Diag. 0.20E+00 2.4 0.00007767 -796.5772394360 4.18E-05 18 Broy./Diag. 0.20E+00 2.4 0.00002585 -796.5772642180 -2.48E-05 19 Broy./Diag. 0.20E+00 2.4 0.00002597 -796.5774270480 -1.63E-04 20 Broy./Diag. 0.20E+00 2.4 0.00002613 -796.5774836601 -5.66E-05 21 Broy./Diag. 0.20E+00 2.5 0.00002752 -796.5774483198 3.53E-05 22 Broy./Diag. 0.20E+00 2.7 0.00001445 -796.5773818111 6.65E-05 23 Broy./Diag. 0.20E+00 2.5 0.00000872 -796.5773516315 3.02E-05 24 Broy./Diag. 0.20E+00 2.4 0.00000869 -796.5773536034 -1.97E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000433 -796.5773828008 -2.92E-05 26 Broy./Diag. 0.20E+00 2.5 0.00000349 -796.5773856220 -2.82E-06 27 Broy./Diag. 0.20E+00 2.5 0.00000178 -796.5773752639 1.04E-05 28 Broy./Diag. 0.20E+00 2.5 0.00000162 -796.5773597710 1.55E-05 29 Broy./Diag. 0.20E+00 2.5 0.00000109 -796.5773515585 8.21E-06 30 Broy./Diag. 0.20E+00 2.5 0.00000067 -796.5773521086 -5.50E-07 *** SCF run converged in 30 steps *** Electronic density on regular grids: -264.0000004900 -0.0000004900 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000004905 Total charge density g-space grids: -0.0000004905 Overlap energy of the core charge distribution: 0.00000032627221 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46972569825488 Hartree energy: 273.44558143104496 Exchange-correlation energy: -125.01251889880474 Electronic entropic energy: -0.00001301904618 Fermi energy: 0.07851092770198 Total energy: -796.57735210855174 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.066667 -0.066667 2 Au 1 11.073617 -0.073617 3 Au 1 10.953631 0.046369 4 Au 1 11.005296 -0.005296 5 Au 1 11.093682 -0.093682 6 Au 1 10.960853 0.039147 7 Au 1 10.968653 0.031347 8 Au 1 10.967886 0.032114 9 Au 1 11.022365 -0.022365 10 Au 1 10.930969 0.069031 11 Au 1 10.921054 0.078946 12 Au 1 10.796745 0.203255 13 Au 1 11.030254 -0.030254 14 Au 1 11.024942 -0.024942 15 Au 1 11.005974 -0.005974 16 Au 1 11.084913 -0.084913 17 Au 1 10.965818 0.034182 18 Au 1 10.960175 0.039825 19 Au 1 10.949522 0.050478 20 Au 1 10.934905 0.065095 21 Au 1 11.071234 -0.071234 22 Au 1 11.072961 -0.072961 23 Au 1 11.067662 -0.067662 24 Au 1 11.070224 -0.070224 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.054 -0.054 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.981 0.019 5 Au 1 11.000 10.978 0.022 6 Au 1 11.000 10.997 0.003 7 Au 1 11.000 11.007 -0.007 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 11.016 -0.016 11 Au 1 11.000 11.012 -0.012 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 11.000 -0.000 14 Au 1 11.000 11.001 -0.001 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.014 -0.014 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.994 0.006 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.577341532854234 -------- Informations at step = 51 ------------ Optimization Method = BFGS Total Energy = -796.5773415329 Real energy change = -0.0016557595 Predicted change in energy = -0.0017622819 Scaling factor = 0.7913998191 Step size = 0.2030946012 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 78.232 Convergence check : Max. step size = 0.2030946012 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0772026424 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0070596346 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0014251083 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 52 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02552690 -796.5758699367 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.02077400 -796.5211890265 5.47E-02 3 Broy./Diag. 0.20E+00 2.3 0.00461944 -796.5618383147 -4.06E-02 4 Broy./Diag. 0.20E+00 2.4 0.00589219 -796.5612666751 5.72E-04 5 Broy./Diag. 0.20E+00 2.4 0.00309686 -796.5710895353 -9.82E-03 6 Broy./Diag. 0.20E+00 2.5 0.00066355 -796.5749986579 -3.91E-03 7 Broy./Diag. 0.20E+00 2.5 0.00051354 -796.5757736987 -7.75E-04 8 Broy./Diag. 0.20E+00 2.5 0.00048375 -796.5763336718 -5.60E-04 9 Broy./Diag. 0.20E+00 2.4 0.00025700 -796.5768280399 -4.94E-04 10 Broy./Diag. 0.20E+00 2.4 0.00016957 -796.5770651151 -2.37E-04 11 Broy./Diag. 0.20E+00 2.4 0.00015750 -796.5773349693 -2.70E-04 12 Broy./Diag. 0.20E+00 2.4 0.00009855 -796.5777106896 -3.76E-04 13 Broy./Diag. 0.20E+00 2.6 0.00006451 -796.5778432336 -1.33E-04 14 Broy./Diag. 0.20E+00 2.7 0.00004443 -796.5779091287 -6.59E-05 15 Broy./Diag. 0.20E+00 2.8 0.00003612 -796.5779409908 -3.19E-05 16 Broy./Diag. 0.20E+00 2.7 0.00001577 -796.5780464950 -1.06E-04 17 Broy./Diag. 0.20E+00 2.7 0.00001159 -796.5781127611 -6.63E-05 18 Broy./Diag. 0.20E+00 2.7 0.00000650 -796.5781581083 -4.53E-05 19 Broy./Diag. 0.20E+00 2.5 0.00000775 -796.5781661167 -8.01E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000864 -796.5781744249 -8.31E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000839 -796.5781699975 4.43E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000496 -796.5781769164 -6.92E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000262 -796.5781830061 -6.09E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000145 -796.5781894623 -6.46E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000107 -796.5781935207 -4.06E-06 26 Broy./Diag. 0.20E+00 2.4 0.00000056 -796.5781951552 -1.63E-06 *** SCF run converged in 26 steps *** Electronic density on regular grids: -264.0000000307 -0.0000000307 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000311 Total charge density g-space grids: -0.0000000311 Overlap energy of the core charge distribution: 0.00000030401091 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.45860145789987 Hartree energy: 273.44832744051155 Exchange-correlation energy: -125.00498314551245 Electronic entropic energy: -0.00001356570606 Fermi energy: 0.07914748306161 Total energy: -796.57819515517735 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064652 -0.064652 2 Au 1 11.079748 -0.079748 3 Au 1 10.950775 0.049225 4 Au 1 10.996512 0.003488 5 Au 1 11.097757 -0.097757 6 Au 1 10.962464 0.037536 7 Au 1 10.965672 0.034328 8 Au 1 10.967902 0.032098 9 Au 1 11.022356 -0.022356 10 Au 1 10.921485 0.078515 11 Au 1 10.928491 0.071509 12 Au 1 10.808588 0.191412 13 Au 1 11.025681 -0.025681 14 Au 1 11.021617 -0.021617 15 Au 1 11.010089 -0.010089 16 Au 1 11.084455 -0.084455 17 Au 1 10.969892 0.030108 18 Au 1 10.956524 0.043476 19 Au 1 10.949565 0.050435 20 Au 1 10.933692 0.066308 21 Au 1 11.071168 -0.071168 22 Au 1 11.073844 -0.073844 23 Au 1 11.067323 -0.067323 24 Au 1 11.069747 -0.069747 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.051 -0.051 2 Au 1 11.000 10.995 0.005 3 Au 1 11.000 10.994 0.006 4 Au 1 11.000 10.981 0.019 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.996 0.004 7 Au 1 11.000 11.006 -0.006 8 Au 1 11.000 10.985 0.015 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 11.015 -0.015 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 11.001 -0.001 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.005 -0.005 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 11.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.578187176149527 -------- Informations at step = 52 ------------ Optimization Method = BFGS Total Energy = -796.5781871761 Real energy change = -0.0008456433 Predicted change in energy = -0.0010013323 Scaling factor = 0.7913998191 Step size = 0.1116967711 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 70.096 Convergence check : Max. step size = 0.1116967711 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0358451401 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0036404193 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0011505834 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 53 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01151795 -796.5781122266 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.00289910 -796.5810171655 -2.90E-03 3 Broy./Diag. 0.20E+00 2.3 0.00160870 -796.5847002094 -3.68E-03 4 Broy./Diag. 0.20E+00 2.4 0.00083050 -796.5796529941 5.05E-03 5 Broy./Diag. 0.20E+00 2.4 0.00067466 -796.5790024261 6.51E-04 6 Broy./Diag. 0.20E+00 2.5 0.00016500 -796.5782840723 7.18E-04 7 Broy./Diag. 0.20E+00 2.5 0.00013565 -796.5785533276 -2.69E-04 8 Broy./Diag. 0.20E+00 2.5 0.00006245 -796.5787088525 -1.56E-04 9 Broy./Diag. 0.20E+00 2.5 0.00004343 -796.5787274767 -1.86E-05 10 Broy./Diag. 0.20E+00 2.5 0.00002141 -796.5787133306 1.41E-05 11 Broy./Diag. 0.20E+00 2.4 0.00002495 -796.5786929173 2.04E-05 12 Broy./Diag. 0.20E+00 2.5 0.00002785 -796.5786646220 2.83E-05 13 Broy./Diag. 0.20E+00 2.4 0.00001252 -796.5786955794 -3.10E-05 14 Broy./Diag. 0.20E+00 2.4 0.00000756 -796.5787354289 -3.98E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000263 -796.5787802563 -4.48E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000298 -796.5787914125 -1.12E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000449 -796.5788095361 -1.81E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000402 -796.5788169544 -7.42E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000359 -796.5788398029 -2.28E-05 20 Broy./Diag. 0.20E+00 2.5 0.00000336 -796.5788512650 -1.15E-05 21 Broy./Diag. 0.20E+00 2.8 0.00000372 -796.5788560286 -4.76E-06 22 Broy./Diag. 0.20E+00 2.7 0.00000147 -796.5788546413 1.39E-06 23 Broy./Diag. 0.20E+00 2.8 0.00000082 -796.5788536773 9.64E-07 *** SCF run converged in 23 steps *** Electronic density on regular grids: -263.9999999780 0.0000000220 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000215 Total charge density g-space grids: 0.0000000215 Overlap energy of the core charge distribution: 0.00000030419992 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.44919012737495 Hartree energy: 273.45475201080217 Exchange-correlation energy: -125.00265420778871 Electronic entropic energy: -0.00001426558380 Fermi energy: 0.07896330892034 Total energy: -796.57885367731228 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065917 -0.065917 2 Au 1 11.082310 -0.082310 3 Au 1 10.950150 0.049850 4 Au 1 10.993749 0.006251 5 Au 1 11.093427 -0.093427 6 Au 1 10.962663 0.037337 7 Au 1 10.968659 0.031341 8 Au 1 10.966887 0.033113 9 Au 1 11.030539 -0.030539 10 Au 1 10.918799 0.081201 11 Au 1 10.927567 0.072433 12 Au 1 10.804930 0.195070 13 Au 1 11.026140 -0.026140 14 Au 1 11.023214 -0.023214 15 Au 1 11.007709 -0.007709 16 Au 1 11.085476 -0.085476 17 Au 1 10.967598 0.032402 18 Au 1 10.958645 0.041355 19 Au 1 10.949113 0.050887 20 Au 1 10.934150 0.065850 21 Au 1 11.071069 -0.071069 22 Au 1 11.073308 -0.073308 23 Au 1 11.067896 -0.067896 24 Au 1 11.070085 -0.070085 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.052 -0.052 2 Au 1 11.000 10.996 0.004 3 Au 1 11.000 10.995 0.005 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.981 0.019 6 Au 1 11.000 10.996 0.004 7 Au 1 11.000 11.007 -0.007 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 11.016 -0.016 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 11.000 -0.000 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 -0.000 24 Au 1 11.000 11.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.578856521581883 -------- Informations at step = 53 ------------ Optimization Method = BFGS Total Energy = -796.5788565216 Real energy change = -0.0006693454 Predicted change in energy = -0.0005874113 Scaling factor = 0.7913998191 Step size = 0.0893154302 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 62.172 Convergence check : Max. step size = 0.0893154302 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0252146206 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0034849730 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0010185509 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 54 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01532964 -796.5796060631 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.01677544 -796.5512678693 2.83E-02 3 Broy./Diag. 0.20E+00 2.4 0.00225811 -796.5808624214 -2.96E-02 4 Broy./Diag. 0.20E+00 2.3 0.00355382 -796.5726174427 8.24E-03 5 Broy./Diag. 0.20E+00 2.4 0.00131923 -796.5737607693 -1.14E-03 6 Broy./Diag. 0.20E+00 2.4 0.00052587 -796.5756584661 -1.90E-03 7 Broy./Diag. 0.20E+00 2.5 0.00038038 -796.5769298637 -1.27E-03 8 Broy./Diag. 0.20E+00 2.5 0.00027727 -796.5778522920 -9.22E-04 9 Broy./Diag. 0.20E+00 2.5 0.00016664 -796.5782617317 -4.09E-04 10 Broy./Diag. 0.20E+00 2.5 0.00009261 -796.5783330869 -7.14E-05 11 Broy./Diag. 0.20E+00 2.5 0.00007874 -796.5784465930 -1.14E-04 12 Broy./Diag. 0.20E+00 2.7 0.00008761 -796.5786633164 -2.17E-04 13 Broy./Diag. 0.20E+00 2.7 0.00004795 -796.5789761137 -3.13E-04 14 Broy./Diag. 0.20E+00 2.8 0.00004736 -796.5790884202 -1.12E-04 15 Broy./Diag. 0.20E+00 2.7 0.00002027 -796.5791750081 -8.66E-05 16 Broy./Diag. 0.20E+00 2.8 0.00001221 -796.5791950181 -2.00E-05 17 Broy./Diag. 0.20E+00 2.7 0.00001038 -796.5792365208 -4.15E-05 18 Broy./Diag. 0.20E+00 2.4 0.00001018 -796.5792649278 -2.84E-05 19 Broy./Diag. 0.20E+00 2.4 0.00001142 -796.5792797020 -1.48E-05 20 Broy./Diag. 0.20E+00 2.5 0.00000592 -796.5792743244 5.38E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000504 -796.5792690974 5.23E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000403 -796.5792639784 5.12E-06 23 Broy./Diag. 0.20E+00 2.5 0.00000314 -796.5792651859 -1.21E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000247 -796.5792670850 -1.90E-06 25 Broy./Diag. 0.20E+00 2.5 0.00000181 -796.5792689823 -1.90E-06 26 Broy./Diag. 0.20E+00 2.5 0.00000166 -796.5792663734 2.61E-06 27 Broy./Diag. 0.20E+00 2.5 0.00000112 -796.5792632886 3.08E-06 28 Broy./Diag. 0.20E+00 2.4 0.00000088 -796.5792611435 2.15E-06 *** SCF run converged in 28 steps *** Electronic density on regular grids: -264.0000000703 -0.0000000703 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000708 Total charge density g-space grids: -0.0000000708 Overlap energy of the core charge distribution: 0.00000028803049 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.44652941837353 Hartree energy: 273.45707819743285 Exchange-correlation energy: -125.00272701868799 Electronic entropic energy: -0.00001438228909 Fermi energy: 0.07915078029017 Total energy: -796.57926114345150 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065250 -0.065250 2 Au 1 11.083244 -0.083244 3 Au 1 10.950947 0.049053 4 Au 1 10.993985 0.006015 5 Au 1 11.091178 -0.091178 6 Au 1 10.965065 0.034935 7 Au 1 10.965876 0.034124 8 Au 1 10.964577 0.035423 9 Au 1 11.033630 -0.033630 10 Au 1 10.920720 0.079280 11 Au 1 10.928909 0.071091 12 Au 1 10.803126 0.196874 13 Au 1 11.023871 -0.023871 14 Au 1 11.024131 -0.024131 15 Au 1 11.006732 -0.006732 16 Au 1 11.086734 -0.086734 17 Au 1 10.966507 0.033493 18 Au 1 10.959229 0.040771 19 Au 1 10.949426 0.050574 20 Au 1 10.934200 0.065800 21 Au 1 11.071097 -0.071097 22 Au 1 11.073153 -0.073153 23 Au 1 11.068175 -0.068175 24 Au 1 11.070238 -0.070238 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.997 0.003 3 Au 1 11.000 10.995 0.005 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.981 0.019 6 Au 1 11.000 10.996 0.004 7 Au 1 11.000 11.006 -0.006 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 11.016 -0.016 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 11.001 -0.001 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.579252742232939 -------- Informations at step = 54 ------------ Optimization Method = BFGS Total Energy = -796.5792527422 Real energy change = -0.0003962207 Predicted change in energy = -0.0002882358 Scaling factor = 0.7913998191 Step size = 0.0487794687 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 75.124 Convergence check : Max. step size = 0.0487794687 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0135727412 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0022259892 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0006329570 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 55 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.01348467 -796.5814157662 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.00655817 -796.5970350019 -1.56E-02 3 Broy./Diag. 0.20E+00 2.5 0.00360097 -796.5827683853 1.43E-02 4 Broy./Diag. 0.20E+00 2.4 0.00147071 -796.5788793661 3.89E-03 5 Broy./Diag. 0.20E+00 2.4 0.00092011 -796.5764587192 2.42E-03 6 Broy./Diag. 0.20E+00 2.4 0.00020377 -796.5779741286 -1.52E-03 7 Broy./Diag. 0.20E+00 2.5 0.00009391 -796.5794503644 -1.48E-03 8 Broy./Diag. 0.20E+00 2.5 0.00011270 -796.5797822858 -3.32E-04 9 Broy./Diag. 0.20E+00 2.5 0.00006597 -796.5796679840 1.14E-04 10 Broy./Diag. 0.20E+00 2.4 0.00004946 -796.5796227525 4.52E-05 11 Broy./Diag. 0.20E+00 2.5 0.00004292 -796.5795957362 2.70E-05 12 Broy./Diag. 0.20E+00 2.4 0.00003588 -796.5796297828 -3.40E-05 13 Broy./Diag. 0.20E+00 2.4 0.00001897 -796.5796504898 -2.07E-05 14 Broy./Diag. 0.20E+00 2.5 0.00001378 -796.5796706071 -2.01E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000305 -796.5796378436 3.28E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000267 -796.5795884832 4.94E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000392 -796.5795461270 4.24E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000481 -796.5795389284 7.20E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000457 -796.5795272449 1.17E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000371 -796.5795243016 2.94E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000461 -796.5795161987 8.10E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000187 -796.5795078430 8.36E-06 23 Broy./Diag. 0.20E+00 2.6 0.00000150 -796.5795031293 4.71E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000097 -796.5795018011 1.33E-06 *** SCF run converged in 24 steps *** Electronic density on regular grids: -263.9999999702 0.0000000298 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000293 Total charge density g-space grids: 0.0000000293 Overlap energy of the core charge distribution: 0.00000029104435 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.45317483187051 Hartree energy: 273.45545743786431 Exchange-correlation energy: -125.00799209557032 Electronic entropic energy: -0.00001461999285 Fermi energy: 0.07935253929210 Total energy: -796.57950180111345 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065010 -0.065010 2 Au 1 11.083222 -0.083222 3 Au 1 10.951430 0.048570 4 Au 1 10.995816 0.004184 5 Au 1 11.090061 -0.090061 6 Au 1 10.964882 0.035118 7 Au 1 10.961644 0.038356 8 Au 1 10.963735 0.036265 9 Au 1 11.035760 -0.035760 10 Au 1 10.923401 0.076599 11 Au 1 10.930041 0.069959 12 Au 1 10.802967 0.197033 13 Au 1 11.020912 -0.020912 14 Au 1 11.024016 -0.024016 15 Au 1 11.006486 -0.006486 16 Au 1 11.088227 -0.088227 17 Au 1 10.966560 0.033440 18 Au 1 10.959213 0.040787 19 Au 1 10.949493 0.050507 20 Au 1 10.934083 0.065917 21 Au 1 11.071040 -0.071040 22 Au 1 11.073163 -0.073163 23 Au 1 11.068266 -0.068266 24 Au 1 11.070573 -0.070573 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.996 0.004 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.981 0.019 6 Au 1 11.000 10.996 0.004 7 Au 1 11.000 11.005 -0.005 8 Au 1 11.000 10.985 0.015 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 11.015 -0.015 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 11.001 -0.001 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.001 -0.001 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.579501563418489 -------- Informations at step = 55 ------------ Optimization Method = BFGS Total Energy = -796.5795015634 Real energy change = -0.0002488212 Predicted change in energy = -0.0002005801 Scaling factor = 0.7913998191 Step size = 0.0686030337 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 63.955 Convergence check : Max. step size = 0.0686030337 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0158956303 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0016002376 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004875717 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 56 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.7 0.01027659 -796.5799382796 -7.97E+02 2 Broy./Diag. 0.20E+00 2.5 0.01100807 -796.5959921120 -1.61E-02 3 Broy./Diag. 0.20E+00 2.6 0.00147394 -796.5759350924 2.01E-02 4 Broy./Diag. 0.20E+00 2.7 0.00138746 -796.5801860095 -4.25E-03 5 Broy./Diag. 0.20E+00 2.7 0.00038939 -796.5805744900 -3.88E-04 6 Broy./Diag. 0.20E+00 2.8 0.00011681 -796.5813749526 -8.00E-04 7 Broy./Diag. 0.20E+00 2.7 0.00011942 -796.5811937716 1.81E-04 8 Broy./Diag. 0.20E+00 2.5 0.00010825 -796.5807847522 4.09E-04 9 Broy./Diag. 0.20E+00 2.5 0.00007872 -796.5804172722 3.67E-04 10 Broy./Diag. 0.20E+00 2.5 0.00006348 -796.5802615989 1.56E-04 11 Broy./Diag. 0.20E+00 2.5 0.00003941 -796.5801366006 1.25E-04 12 Broy./Diag. 0.20E+00 2.5 0.00004556 -796.5800631063 7.35E-05 13 Broy./Diag. 0.20E+00 2.5 0.00001671 -796.5798543892 2.09E-04 14 Broy./Diag. 0.20E+00 2.5 0.00001919 -796.5797698573 8.45E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000574 -796.5796705576 9.93E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000801 -796.5796508530 1.97E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000566 -796.5796414739 9.38E-06 18 Broy./Diag. 0.20E+00 2.5 0.00000366 -796.5796467894 -5.32E-06 19 Broy./Diag. 0.20E+00 2.7 0.00000297 -796.5796476107 -8.21E-07 20 Broy./Diag. 0.20E+00 2.7 0.00000140 -796.5796506483 -3.04E-06 21 Broy./Diag. 0.20E+00 2.8 0.00000160 -796.5796515886 -9.40E-07 22 Broy./Diag. 0.20E+00 2.8 0.00000053 -796.5796557060 -4.12E-06 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999999010 0.0000000990 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000985 Total charge density g-space grids: 0.0000000985 Overlap energy of the core charge distribution: 0.00000028645295 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.45609323285055 Hartree energy: 273.45285212577352 Exchange-correlation energy: -125.00845909637093 Electronic entropic energy: -0.00001460834807 Fermi energy: 0.07935718753898 Total energy: -796.57965570600436 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065191 -0.065191 2 Au 1 11.082870 -0.082870 3 Au 1 10.951683 0.048317 4 Au 1 10.996503 0.003497 5 Au 1 11.088883 -0.088883 6 Au 1 10.965060 0.034940 7 Au 1 10.958320 0.041680 8 Au 1 10.964182 0.035818 9 Au 1 11.037642 -0.037642 10 Au 1 10.924264 0.075736 11 Au 1 10.931126 0.068874 12 Au 1 10.802610 0.197390 13 Au 1 11.018789 -0.018789 14 Au 1 11.024446 -0.024446 15 Au 1 11.007258 -0.007258 16 Au 1 11.089002 -0.089002 17 Au 1 10.966789 0.033211 18 Au 1 10.958789 0.041211 19 Au 1 10.949413 0.050587 20 Au 1 10.934106 0.065894 21 Au 1 11.071010 -0.071010 22 Au 1 11.073226 -0.073226 23 Au 1 11.068192 -0.068192 24 Au 1 11.070646 -0.070646 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.996 0.004 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.995 0.005 7 Au 1 11.000 11.004 -0.004 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.000 0.000 10 Au 1 11.000 11.015 -0.015 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 11.001 -0.001 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.994 0.006 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.993 0.007 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.579669616036199 -------- Informations at step = 56 ------------ Optimization Method = BFGS Total Energy = -796.5796696160 Real energy change = -0.0001680526 Predicted change in energy = -0.0001043659 Scaling factor = 0.7913998191 Step size = 0.0330952094 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 62.767 Convergence check : Max. step size = 0.0330952094 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0107810791 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0012517339 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004677505 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 57 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02363825 -796.5804396938 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.02463801 -796.6138790383 -3.34E-02 3 Broy./Diag. 0.20E+00 2.4 0.00260743 -796.5731838168 4.07E-02 4 Broy./Diag. 0.20E+00 2.4 0.00306391 -796.5824762478 -9.29E-03 5 Broy./Diag. 0.20E+00 2.4 0.00121706 -796.5827118450 -2.36E-04 6 Broy./Diag. 0.20E+00 2.5 0.00033867 -796.5835451005 -8.33E-04 7 Broy./Diag. 0.20E+00 2.4 0.00030412 -796.5831564733 3.89E-04 8 Broy./Diag. 0.20E+00 2.4 0.00028920 -796.5822657753 8.91E-04 9 Broy./Diag. 0.20E+00 2.4 0.00020048 -796.5813939109 8.72E-04 10 Broy./Diag. 0.20E+00 2.4 0.00014818 -796.5811330910 2.61E-04 11 Broy./Diag. 0.20E+00 2.5 0.00008599 -796.5809361604 1.97E-04 12 Broy./Diag. 0.20E+00 2.5 0.00009986 -796.5808144211 1.22E-04 13 Broy./Diag. 0.20E+00 2.5 0.00004292 -796.5804130615 4.01E-04 14 Broy./Diag. 0.20E+00 2.4 0.00005101 -796.5802151723 1.98E-04 15 Broy./Diag. 0.20E+00 2.4 0.00002046 -796.5800150909 2.00E-04 16 Broy./Diag. 0.20E+00 2.5 0.00001239 -796.5799674481 4.76E-05 17 Broy./Diag. 0.20E+00 2.4 0.00001510 -796.5799209978 4.65E-05 18 Broy./Diag. 0.20E+00 2.4 0.00001079 -796.5799214457 -4.48E-07 19 Broy./Diag. 0.20E+00 2.4 0.00000868 -796.5799109296 1.05E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000594 -796.5799165466 -5.62E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000684 -796.5799257564 -9.21E-06 22 Broy./Diag. 0.20E+00 2.6 0.00000227 -796.5799406184 -1.49E-05 23 Broy./Diag. 0.20E+00 2.7 0.00000260 -796.5799449725 -4.35E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000152 -796.5799502705 -5.30E-06 25 Broy./Diag. 0.20E+00 2.5 0.00000120 -796.5799514922 -1.22E-06 26 Broy./Diag. 0.20E+00 2.6 0.00000118 -796.5799546170 -3.12E-06 27 Broy./Diag. 0.20E+00 2.8 0.00000055 -796.5799582800 -3.66E-06 *** SCF run converged in 27 steps *** Electronic density on regular grids: -264.0000001180 -0.0000001180 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000001185 Total charge density g-space grids: -0.0000001185 Overlap energy of the core charge distribution: 0.00000028313655 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46354993025534 Hartree energy: 273.44690934986176 Exchange-correlation energy: -125.01027564917071 Electronic entropic energy: -0.00001454774306 Fermi energy: 0.07926294355069 Total energy: -796.57995828000867 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065493 -0.065493 2 Au 1 11.081670 -0.081670 3 Au 1 10.952306 0.047694 4 Au 1 10.998043 0.001957 5 Au 1 11.088051 -0.088051 6 Au 1 10.964067 0.035933 7 Au 1 10.952521 0.047479 8 Au 1 10.965863 0.034137 9 Au 1 11.039608 -0.039608 10 Au 1 10.926311 0.073689 11 Au 1 10.933835 0.066165 12 Au 1 10.801272 0.198728 13 Au 1 11.014347 -0.014347 14 Au 1 11.025273 -0.025273 15 Au 1 11.008864 -0.008864 16 Au 1 11.090350 -0.090350 17 Au 1 10.967228 0.032772 18 Au 1 10.958663 0.041337 19 Au 1 10.949029 0.050971 20 Au 1 10.934062 0.065938 21 Au 1 11.070851 -0.070851 22 Au 1 11.073308 -0.073308 23 Au 1 11.068002 -0.068002 24 Au 1 11.070982 -0.070982 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.995 0.005 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.995 0.005 7 Au 1 11.000 11.001 -0.001 8 Au 1 11.000 10.988 0.012 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.015 -0.015 11 Au 1 11.000 11.013 -0.013 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.001 -0.001 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.579961655912371 -------- Informations at step = 57 ------------ Optimization Method = BFGS Total Energy = -796.5799616559 Real energy change = -0.0002920399 Predicted change in energy = -0.0002197725 Scaling factor = 0.7913998191 Step size = 0.0987579542 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 72.041 Convergence check : Max. step size = 0.0987579542 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0261726498 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0013486375 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004116118 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 58 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01315553 -796.5794102290 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.01365666 -796.5945166391 -1.51E-02 3 Broy./Diag. 0.20E+00 2.3 0.00114856 -796.5732980816 2.12E-02 4 Broy./Diag. 0.20E+00 2.4 0.00171092 -796.5810820236 -7.78E-03 5 Broy./Diag. 0.20E+00 2.4 0.00090472 -796.5826143013 -1.53E-03 6 Broy./Diag. 0.20E+00 2.5 0.00022614 -796.5828805081 -2.66E-04 7 Broy./Diag. 0.20E+00 2.5 0.00021425 -796.5822191654 6.61E-04 8 Broy./Diag. 0.20E+00 2.4 0.00023580 -796.5813758725 8.43E-04 9 Broy./Diag. 0.20E+00 2.5 0.00014963 -796.5808039376 5.72E-04 10 Broy./Diag. 0.20E+00 2.8 0.00008834 -796.5807311438 7.28E-05 11 Broy./Diag. 0.20E+00 2.7 0.00004916 -796.5806886977 4.24E-05 12 Broy./Diag. 0.20E+00 2.5 0.00005611 -796.5805795243 1.09E-04 13 Broy./Diag. 0.20E+00 2.5 0.00003129 -796.5803452544 2.34E-04 14 Broy./Diag. 0.20E+00 2.4 0.00003067 -796.5802258990 1.19E-04 15 Broy./Diag. 0.20E+00 2.4 0.00001593 -796.5801415682 8.43E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000642 -796.5801280020 1.36E-05 17 Broy./Diag. 0.20E+00 2.4 0.00001060 -796.5801132972 1.47E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000940 -796.5801005214 1.28E-05 19 Broy./Diag. 0.20E+00 2.5 0.00000895 -796.5800915997 8.92E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000412 -796.5800944608 -2.86E-06 21 Broy./Diag. 0.20E+00 2.8 0.00000329 -796.5800958447 -1.38E-06 22 Broy./Diag. 0.20E+00 2.8 0.00000244 -796.5800998750 -4.03E-06 23 Broy./Diag. 0.20E+00 2.8 0.00000234 -796.5801021757 -2.30E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000150 -796.5801041551 -1.98E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000139 -796.5801051753 -1.02E-06 26 Broy./Diag. 0.20E+00 2.4 0.00000106 -796.5801071683 -1.99E-06 27 Broy./Diag. 0.20E+00 2.4 0.00000060 -796.5801085710 -1.40E-06 *** SCF run converged in 27 steps *** Electronic density on regular grids: -263.9999999883 0.0000000117 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000112 Total charge density g-space grids: 0.0000000112 Overlap energy of the core charge distribution: 0.00000028037749 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46537171078239 Hartree energy: 273.44378731012876 Exchange-correlation energy: -125.00912583397920 Electronic entropic energy: -0.00001439197753 Fermi energy: 0.07909723339815 Total energy: -796.58010857102295 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065495 -0.065495 2 Au 1 11.080712 -0.080712 3 Au 1 10.953244 0.046756 4 Au 1 10.997997 0.002003 5 Au 1 11.089576 -0.089576 6 Au 1 10.963067 0.036933 7 Au 1 10.950469 0.049531 8 Au 1 10.966748 0.033252 9 Au 1 11.038906 -0.038906 10 Au 1 10.926675 0.073325 11 Au 1 10.935999 0.064001 12 Au 1 10.801187 0.198813 13 Au 1 11.011539 -0.011539 14 Au 1 11.025716 -0.025716 15 Au 1 11.010345 -0.010345 16 Au 1 11.090459 -0.090459 17 Au 1 10.967526 0.032474 18 Au 1 10.958872 0.041128 19 Au 1 10.948637 0.051363 20 Au 1 10.933892 0.066108 21 Au 1 11.070714 -0.070714 22 Au 1 11.073265 -0.073265 23 Au 1 11.067842 -0.067842 24 Au 1 11.071120 -0.071120 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.994 0.006 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.995 0.005 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.989 0.011 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.014 -0.014 11 Au 1 11.000 11.014 -0.014 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.000 -0.000 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.995 0.005 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.002 -0.002 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.004 -0.004 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 11.000 0.000 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580113898678633 -------- Informations at step = 58 ------------ Optimization Method = BFGS Total Energy = -796.5801138987 Real energy change = -0.0001522428 Predicted change in energy = -0.0001047971 Scaling factor = 0.7913998191 Step size = 0.0805418524 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 72.354 Convergence check : Max. step size = 0.0805418524 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0192429001 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0011853483 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003620668 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 59 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.01164520 -796.5791647280 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00993692 -796.5864015399 -7.24E-03 3 Broy./Diag. 0.20E+00 2.3 0.00072186 -796.5740749606 1.23E-02 4 Broy./Diag. 0.20E+00 2.4 0.00154798 -796.5807106113 -6.64E-03 5 Broy./Diag. 0.20E+00 2.4 0.00046618 -796.5821570756 -1.45E-03 6 Broy./Diag. 0.20E+00 2.4 0.00011101 -796.5819011258 2.56E-04 7 Broy./Diag. 0.20E+00 2.4 0.00011440 -796.5814941388 4.07E-04 8 Broy./Diag. 0.20E+00 2.6 0.00013524 -796.5810050226 4.89E-04 9 Broy./Diag. 0.20E+00 2.8 0.00008961 -796.5806490436 3.56E-04 10 Broy./Diag. 0.20E+00 2.7 0.00005479 -796.5806113859 3.77E-05 11 Broy./Diag. 0.20E+00 2.7 0.00004078 -796.5805979462 1.34E-05 12 Broy./Diag. 0.20E+00 2.5 0.00003747 -796.5805220652 7.59E-05 13 Broy./Diag. 0.20E+00 2.4 0.00002025 -796.5804031104 1.19E-04 14 Broy./Diag. 0.20E+00 2.5 0.00001843 -796.5803483908 5.47E-05 15 Broy./Diag. 0.20E+00 2.5 0.00001135 -796.5803014606 4.69E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000584 -796.5802833969 1.81E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000457 -796.5802654118 1.80E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000459 -796.5802476688 1.77E-05 19 Broy./Diag. 0.20E+00 2.5 0.00000691 -796.5802403757 7.29E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000323 -796.5802445795 -4.20E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000262 -796.5802454768 -8.97E-07 22 Broy./Diag. 0.20E+00 2.4 0.00000139 -796.5802489125 -3.44E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000116 -796.5802501668 -1.25E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000090 -796.5802509856 -8.19E-07 *** SCF run converged in 24 steps *** Electronic density on regular grids: -263.9999999462 0.0000000538 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000533 Total charge density g-space grids: 0.0000000533 Overlap energy of the core charge distribution: 0.00000027970713 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46563018124698 Hartree energy: 273.44181703622178 Exchange-correlation energy: -125.00755661857811 Electronic entropic energy: -0.00001421790904 Fermi energy: 0.07896151120532 Total energy: -796.58025098562348 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065083 -0.065083 2 Au 1 11.079743 -0.079743 3 Au 1 10.954195 0.045805 4 Au 1 10.997667 0.002333 5 Au 1 11.091729 -0.091729 6 Au 1 10.962620 0.037380 7 Au 1 10.950238 0.049762 8 Au 1 10.966912 0.033088 9 Au 1 11.036524 -0.036524 10 Au 1 10.927957 0.072043 11 Au 1 10.937690 0.062310 12 Au 1 10.801763 0.198237 13 Au 1 11.008767 -0.008767 14 Au 1 11.025631 -0.025631 15 Au 1 11.011894 -0.011894 16 Au 1 11.089897 -0.089897 17 Au 1 10.967724 0.032276 18 Au 1 10.959596 0.040404 19 Au 1 10.948081 0.051919 20 Au 1 10.933569 0.066431 21 Au 1 11.070558 -0.070558 22 Au 1 11.073109 -0.073109 23 Au 1 11.067706 -0.067706 24 Au 1 11.071347 -0.071347 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.993 0.007 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.996 0.004 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.989 0.011 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.014 -0.014 11 Au 1 11.000 11.014 -0.014 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 11.000 0.000 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.003 -0.003 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580253220340296 -------- Informations at step = 59 ------------ Optimization Method = BFGS Total Energy = -796.5802532203 Real energy change = -0.0001393217 Predicted change in energy = -0.0000980853 Scaling factor = 0.7913998191 Step size = 0.0940171798 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 64.605 Convergence check : Max. step size = 0.0940171798 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0208195177 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0009117319 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003294078 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 60 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01017444 -796.5792448170 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00566424 -796.5824060991 -3.16E-03 3 Broy./Diag. 0.20E+00 2.4 0.00049304 -796.5762254474 6.18E-03 4 Broy./Diag. 0.20E+00 2.4 0.00093330 -796.5805778329 -4.35E-03 5 Broy./Diag. 0.20E+00 2.4 0.00030528 -796.5813343881 -7.57E-04 6 Broy./Diag. 0.20E+00 2.6 0.00005696 -796.5809901206 3.44E-04 7 Broy./Diag. 0.20E+00 2.7 0.00004444 -796.5808909358 9.92E-05 8 Broy./Diag. 0.20E+00 2.8 0.00004622 -796.5807271665 1.64E-04 9 Broy./Diag. 0.20E+00 2.7 0.00002801 -796.5805664965 1.61E-04 10 Broy./Diag. 0.20E+00 2.7 0.00001649 -796.5805428803 2.36E-05 11 Broy./Diag. 0.20E+00 2.7 0.00001884 -796.5805436757 -7.95E-07 12 Broy./Diag. 0.20E+00 2.8 0.00001730 -796.5805107495 3.29E-05 13 Broy./Diag. 0.20E+00 2.7 0.00001099 -796.5804629952 4.78E-05 14 Broy./Diag. 0.20E+00 2.7 0.00000804 -796.5804371489 2.58E-05 15 Broy./Diag. 0.20E+00 2.7 0.00000485 -796.5804101073 2.70E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000346 -796.5803930930 1.70E-05 17 Broy./Diag. 0.20E+00 2.7 0.00000255 -796.5803783875 1.47E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000165 -796.5803691237 9.26E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000244 -796.5803664818 2.64E-06 20 Broy./Diag. 0.20E+00 2.4 0.00000111 -796.5803687593 -2.28E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000087 -796.5803686781 8.12E-08 *** SCF run converged in 21 steps *** Electronic density on regular grids: -264.0000000487 -0.0000000487 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000492 Total charge density g-space grids: -0.0000000492 Overlap energy of the core charge distribution: 0.00000028043922 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46472057825400 Hartree energy: 273.44106520607079 Exchange-correlation energy: -125.00601298571900 Electronic entropic energy: -0.00001411075718 Fermi energy: 0.07890199976051 Total energy: -796.58036867805026 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064499 -0.064499 2 Au 1 11.078655 -0.078655 3 Au 1 10.954985 0.045015 4 Au 1 10.997648 0.002352 5 Au 1 11.094970 -0.094970 6 Au 1 10.962567 0.037433 7 Au 1 10.950588 0.049412 8 Au 1 10.966247 0.033753 9 Au 1 11.033502 -0.033502 10 Au 1 10.928973 0.071027 11 Au 1 10.938677 0.061323 12 Au 1 10.803264 0.196736 13 Au 1 11.006341 -0.006341 14 Au 1 11.025210 -0.025210 15 Au 1 11.013738 -0.013738 16 Au 1 11.088741 -0.088741 17 Au 1 10.967861 0.032139 18 Au 1 10.960448 0.039552 19 Au 1 10.947426 0.052574 20 Au 1 10.933145 0.066855 21 Au 1 11.070452 -0.070452 22 Au 1 11.072877 -0.072877 23 Au 1 11.067622 -0.067622 24 Au 1 11.071564 -0.071564 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.980 0.020 6 Au 1 11.000 10.997 0.003 7 Au 1 11.000 10.998 0.002 8 Au 1 11.000 10.988 0.012 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.013 -0.013 11 Au 1 11.000 11.014 -0.014 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.999 0.001 14 Au 1 11.000 11.002 -0.002 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.003 -0.003 18 Au 1 11.000 10.992 0.008 19 Au 1 11.000 11.003 -0.003 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.000 -0.000 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580373214671226 -------- Informations at step = 60 ------------ Optimization Method = BFGS Total Energy = -796.5803732147 Real energy change = -0.0001199943 Predicted change in energy = -0.0000817828 Scaling factor = 0.7913998191 Step size = 0.0875785972 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.262 Convergence check : Max. step size = 0.0875785972 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0192491093 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0012394093 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003395391 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 61 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01037925 -796.5793353919 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.00876175 -796.5907764200 -1.14E-02 3 Broy./Diag. 0.20E+00 2.6 0.00082399 -796.5769591827 1.38E-02 4 Broy./Diag. 0.20E+00 2.6 0.00134983 -796.5815498143 -4.59E-03 5 Broy./Diag. 0.20E+00 2.7 0.00024315 -796.5814633145 8.65E-05 6 Broy./Diag. 0.20E+00 2.7 0.00006227 -796.5810247020 4.39E-04 7 Broy./Diag. 0.20E+00 2.8 0.00004229 -796.5810741305 -4.94E-05 8 Broy./Diag. 0.20E+00 2.7 0.00002743 -796.5809979695 7.62E-05 9 Broy./Diag. 0.20E+00 2.7 0.00002025 -796.5808505756 1.47E-04 10 Broy./Diag. 0.20E+00 2.7 0.00001419 -796.5808034042 4.72E-05 11 Broy./Diag. 0.20E+00 2.7 0.00001702 -796.5807820251 2.14E-05 12 Broy./Diag. 0.20E+00 2.4 0.00001493 -796.5807122525 6.98E-05 13 Broy./Diag. 0.20E+00 2.5 0.00000714 -796.5806249419 8.73E-05 14 Broy./Diag. 0.20E+00 2.5 0.00000628 -796.5805884051 3.65E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000427 -796.5805426603 4.57E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000312 -796.5805245108 1.81E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000219 -796.5805040727 2.04E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000209 -796.5804953160 8.76E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000130 -796.5804987353 -3.42E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000035 -796.5805050037 -6.27E-06 *** SCF run converged in 20 steps *** Electronic density on regular grids: -263.9999999220 0.0000000780 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000775 Total charge density g-space grids: 0.0000000775 Overlap energy of the core charge distribution: 0.00000028326813 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46375336494060 Hartree energy: 273.44048904269368 Exchange-correlation energy: -125.00460601030923 Electronic entropic energy: -0.00001403797117 Fermi energy: 0.07895335171467 Total energy: -796.58050500370064 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063651 -0.063651 2 Au 1 11.077601 -0.077601 3 Au 1 10.955334 0.044666 4 Au 1 10.998185 0.001815 5 Au 1 11.097179 -0.097179 6 Au 1 10.963654 0.036346 7 Au 1 10.951622 0.048378 8 Au 1 10.965004 0.034996 9 Au 1 11.030283 -0.030283 10 Au 1 10.931224 0.068776 11 Au 1 10.938402 0.061598 12 Au 1 10.805892 0.194108 13 Au 1 11.003658 -0.003658 14 Au 1 11.024174 -0.024174 15 Au 1 11.016456 -0.016456 16 Au 1 11.086848 -0.086848 17 Au 1 10.968062 0.031938 18 Au 1 10.961236 0.038764 19 Au 1 10.946548 0.053452 20 Au 1 10.932626 0.067374 21 Au 1 11.070421 -0.070421 22 Au 1 11.072586 -0.072586 23 Au 1 11.067529 -0.067529 24 Au 1 11.071823 -0.071823 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.991 0.009 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.981 0.019 6 Au 1 11.000 10.999 0.001 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.988 0.012 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.012 -0.012 11 Au 1 11.000 11.014 -0.014 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 10.999 0.001 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 10.996 0.004 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.004 -0.004 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 11.002 -0.002 20 Au 1 11.000 10.985 0.015 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580506048070788 -------- Informations at step = 61 ------------ Optimization Method = BFGS Total Energy = -796.5805060481 Real energy change = -0.0001328334 Predicted change in energy = -0.0000919938 Scaling factor = 0.7913998191 Step size = 0.0965108280 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 56.148 Convergence check : Max. step size = 0.0965108280 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0218551091 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0011638063 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003624445 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 62 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01077224 -796.5801993203 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00961004 -796.5987903322 -1.86E-02 3 Broy./Diag. 0.20E+00 2.3 0.00099615 -796.5802519814 1.85E-02 4 Broy./Diag. 0.20E+00 2.3 0.00136087 -796.5827545618 -2.50E-03 5 Broy./Diag. 0.20E+00 2.4 0.00029949 -796.5807838691 1.97E-03 6 Broy./Diag. 0.20E+00 2.5 0.00008951 -796.5806389994 1.45E-04 7 Broy./Diag. 0.20E+00 2.5 0.00004914 -796.5811308623 -4.92E-04 8 Broy./Diag. 0.20E+00 2.4 0.00001612 -796.5812764805 -1.46E-04 9 Broy./Diag. 0.20E+00 2.4 0.00001079 -796.5811242292 1.52E-04 10 Broy./Diag. 0.20E+00 2.4 0.00000837 -796.5810385927 8.56E-05 11 Broy./Diag. 0.20E+00 2.4 0.00001209 -796.5809909667 4.76E-05 12 Broy./Diag. 0.20E+00 2.6 0.00001480 -796.5809054161 8.56E-05 13 Broy./Diag. 0.20E+00 2.6 0.00000715 -796.5807811288 1.24E-04 14 Broy./Diag. 0.20E+00 2.5 0.00000625 -796.5807495105 3.16E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000340 -796.5806954630 5.40E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000345 -796.5806752607 2.02E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000304 -796.5806498588 2.54E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000180 -796.5806389835 1.09E-05 19 Broy./Diag. 0.20E+00 2.4 0.00000127 -796.5806452558 -6.27E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000109 -796.5806545686 -9.31E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000160 -796.5806540243 5.44E-07 22 Broy./Diag. 0.20E+00 2.5 0.00000155 -796.5806553052 -1.28E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000095 -796.5806527521 2.55E-06 *** SCF run converged in 23 steps *** Electronic density on regular grids: -263.9999998836 0.0000001164 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001159 Total charge density g-space grids: 0.0000001159 Overlap energy of the core charge distribution: 0.00000028749813 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46474038265234 Hartree energy: 273.43977332792696 Exchange-correlation energy: -125.00502490254024 Electronic entropic energy: -0.00001420127658 Fermi energy: 0.07908249250327 Total energy: -796.58065275212243 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.062875 -0.062875 2 Au 1 11.076399 -0.076399 3 Au 1 10.955358 0.044642 4 Au 1 10.999732 0.000268 5 Au 1 11.100779 -0.100779 6 Au 1 10.964534 0.035466 7 Au 1 10.951397 0.048603 8 Au 1 10.963391 0.036609 9 Au 1 11.027466 -0.027466 10 Au 1 10.932159 0.067841 11 Au 1 10.938310 0.061690 12 Au 1 10.809125 0.190875 13 Au 1 11.000241 -0.000241 14 Au 1 11.023012 -0.023012 15 Au 1 11.020555 -0.020555 16 Au 1 11.084499 -0.084499 17 Au 1 10.968203 0.031797 18 Au 1 10.961960 0.038040 19 Au 1 10.945616 0.054384 20 Au 1 10.932044 0.067956 21 Au 1 11.070466 -0.070466 22 Au 1 11.072300 -0.072300 23 Au 1 11.067477 -0.067477 24 Au 1 11.072104 -0.072104 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.982 0.018 6 Au 1 11.000 11.000 -0.000 7 Au 1 11.000 10.999 0.001 8 Au 1 11.000 10.987 0.013 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.011 -0.011 11 Au 1 11.000 11.015 -0.015 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 10.998 0.002 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.005 -0.005 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 11.001 -0.001 20 Au 1 11.000 10.986 0.014 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.001 -0.001 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580651255785824 -------- Informations at step = 62 ------------ Optimization Method = BFGS Total Energy = -796.5806512558 Real energy change = -0.0001452077 Predicted change in energy = -0.0001003685 Scaling factor = 0.7913998191 Step size = 0.1051608816 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.493 Convergence check : Max. step size = 0.1051608816 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0247501937 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0013904501 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004137198 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 63 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01665007 -796.5806645177 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.01666400 -796.6169454801 -3.63E-02 3 Broy./Diag. 0.20E+00 2.3 0.00184092 -796.5814457890 3.55E-02 4 Broy./Diag. 0.20E+00 2.3 0.00200654 -796.5858659830 -4.42E-03 5 Broy./Diag. 0.20E+00 2.4 0.00033059 -796.5824676544 3.40E-03 6 Broy./Diag. 0.20E+00 2.5 0.00009863 -796.5816121396 8.56E-04 7 Broy./Diag. 0.20E+00 2.5 0.00007272 -796.5819617771 -3.50E-04 8 Broy./Diag. 0.20E+00 2.4 0.00004174 -796.5820277846 -6.60E-05 9 Broy./Diag. 0.20E+00 2.5 0.00004205 -796.5818122535 2.16E-04 10 Broy./Diag. 0.20E+00 2.4 0.00003889 -796.5816321654 1.80E-04 11 Broy./Diag. 0.20E+00 2.4 0.00003877 -796.5814628043 1.69E-04 12 Broy./Diag. 0.20E+00 2.5 0.00002722 -796.5812221433 2.41E-04 13 Broy./Diag. 0.20E+00 2.6 0.00001316 -796.5809787548 2.43E-04 14 Broy./Diag. 0.20E+00 2.4 0.00001590 -796.5809569313 2.18E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000708 -796.5808637549 9.32E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000595 -796.5808360213 2.77E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000392 -796.5807973939 3.86E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000349 -796.5807946489 2.74E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000182 -796.5808120419 -1.74E-05 20 Broy./Diag. 0.20E+00 2.5 0.00000163 -796.5808288396 -1.68E-05 21 Broy./Diag. 0.20E+00 2.5 0.00000184 -796.5808272703 1.57E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000248 -796.5808300967 -2.83E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000140 -796.5808246229 5.47E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000129 -796.5808233175 1.31E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000075 -796.5808215232 1.79E-06 *** SCF run converged in 25 steps *** Electronic density on regular grids: -263.9999999531 0.0000000469 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000465 Total charge density g-space grids: 0.0000000465 Overlap energy of the core charge distribution: 0.00000029316754 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.46760871243629 Hartree energy: 273.43790615267483 Exchange-correlation energy: -125.00619462056544 Electronic entropic energy: -0.00001441458763 Fermi energy: 0.07929782992175 Total energy: -796.58082152319355 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.061857 -0.061857 2 Au 1 11.075752 -0.075752 3 Au 1 10.954952 0.045048 4 Au 1 11.002095 -0.002095 5 Au 1 11.102214 -0.102214 6 Au 1 10.965868 0.034132 7 Au 1 10.951704 0.048296 8 Au 1 10.961988 0.038012 9 Au 1 11.025119 -0.025119 10 Au 1 10.933678 0.066322 11 Au 1 10.937173 0.062827 12 Au 1 10.812850 0.187150 13 Au 1 10.996128 0.003872 14 Au 1 11.021466 -0.021466 15 Au 1 11.026405 -0.026405 16 Au 1 11.081603 -0.081603 17 Au 1 10.968421 0.031579 18 Au 1 10.962083 0.037917 19 Au 1 10.944647 0.055353 20 Au 1 10.931564 0.068436 21 Au 1 11.070666 -0.070666 22 Au 1 11.072075 -0.072075 23 Au 1 11.067353 -0.067353 24 Au 1 11.072338 -0.072338 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.982 0.018 6 Au 1 11.000 11.001 -0.001 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.010 -0.010 11 Au 1 11.000 11.016 -0.016 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 10.997 0.003 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 10.997 0.003 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.005 -0.005 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 11.000 -0.000 20 Au 1 11.000 10.986 0.014 21 Au 1 11.000 11.001 -0.001 22 Au 1 11.000 11.006 -0.006 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.002 -0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580820420579926 -------- Informations at step = 63 ------------ Optimization Method = BFGS Total Energy = -796.5808204206 Real energy change = -0.0001691648 Predicted change in energy = -0.0001185653 Scaling factor = 0.7913998191 Step size = 0.1144172464 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 66.005 Convergence check : Max. step size = 0.1144172464 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0280790606 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0015340591 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004335760 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 64 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.01624268 -796.5819961750 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.01688102 -796.6224663942 -4.05E-02 3 Broy./Diag. 0.20E+00 2.3 0.00173478 -796.5853615318 3.71E-02 4 Broy./Diag. 0.20E+00 2.4 0.00191827 -796.5876614644 -2.30E-03 5 Broy./Diag. 0.20E+00 2.4 0.00040331 -796.5824663552 5.20E-03 6 Broy./Diag. 0.20E+00 2.5 0.00011303 -796.5814295157 1.04E-03 7 Broy./Diag. 0.20E+00 2.4 0.00007758 -796.5820726834 -6.43E-04 8 Broy./Diag. 0.20E+00 2.5 0.00005678 -796.5823241990 -2.52E-04 9 Broy./Diag. 0.20E+00 2.4 0.00005383 -796.5820867839 2.37E-04 10 Broy./Diag. 0.20E+00 2.4 0.00004506 -796.5818638217 2.23E-04 11 Broy./Diag. 0.20E+00 2.6 0.00004579 -796.5816606891 2.03E-04 12 Broy./Diag. 0.20E+00 2.8 0.00003856 -796.5814190747 2.42E-04 13 Broy./Diag. 0.20E+00 2.8 0.00001503 -796.5811522331 2.67E-04 14 Broy./Diag. 0.20E+00 2.8 0.00001784 -796.5811318310 2.04E-05 15 Broy./Diag. 0.20E+00 2.7 0.00000748 -796.5810448261 8.70E-05 16 Broy./Diag. 0.20E+00 2.8 0.00000621 -796.5810086595 3.62E-05 17 Broy./Diag. 0.20E+00 2.7 0.00000523 -796.5809658030 4.29E-05 18 Broy./Diag. 0.20E+00 2.8 0.00000437 -796.5809625475 3.26E-06 19 Broy./Diag. 0.20E+00 2.7 0.00000235 -796.5809825198 -2.00E-05 20 Broy./Diag. 0.20E+00 2.7 0.00000069 -796.5810023946 -1.99E-05 *** SCF run converged in 20 steps *** Electronic density on regular grids: -263.9999997717 0.0000002283 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002279 Total charge density g-space grids: 0.0000002279 Overlap energy of the core charge distribution: 0.00000029903828 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.47458534585871 Hartree energy: 273.43488398426786 Exchange-correlation energy: -125.01032934066319 Electronic entropic energy: -0.00001503674214 Fermi energy: 0.07949323601350 Total energy: -796.58100239455041 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.061386 -0.061386 2 Au 1 11.075629 -0.075629 3 Au 1 10.954126 0.045874 4 Au 1 11.004996 -0.004996 5 Au 1 11.104602 -0.104602 6 Au 1 10.965590 0.034410 7 Au 1 10.950987 0.049013 8 Au 1 10.960918 0.039082 9 Au 1 11.023845 -0.023845 10 Au 1 10.932505 0.067495 11 Au 1 10.937192 0.062808 12 Au 1 10.815872 0.184128 13 Au 1 10.991288 0.008712 14 Au 1 11.020255 -0.020255 15 Au 1 11.033564 -0.033564 16 Au 1 11.078957 -0.078957 17 Au 1 10.968494 0.031506 18 Au 1 10.962040 0.037960 19 Au 1 10.943772 0.056228 20 Au 1 10.931274 0.068726 21 Au 1 11.070866 -0.070866 22 Au 1 11.071954 -0.071954 23 Au 1 11.067250 -0.067250 24 Au 1 11.072639 -0.072639 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.048 -0.048 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.983 0.017 6 Au 1 11.000 11.002 -0.002 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.009 -0.009 11 Au 1 11.000 11.017 -0.017 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 10.996 0.004 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 10.998 0.002 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.006 -0.006 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.999 0.001 20 Au 1 11.000 10.987 0.013 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.005 -0.005 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.002 -0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.580999992634702 -------- Informations at step = 64 ------------ Optimization Method = BFGS Total Energy = -796.5809999926 Real energy change = -0.0001795721 Predicted change in energy = -0.0001269232 Scaling factor = 0.7913998191 Step size = 0.1151123158 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 56.611 Convergence check : Max. step size = 0.1151123158 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0293254315 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0016483088 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004241202 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 65 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01512646 -796.5824225202 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.01599584 -796.6229638743 -4.05E-02 3 Broy./Diag. 0.20E+00 2.3 0.00160129 -796.5863169329 3.66E-02 4 Broy./Diag. 0.20E+00 2.4 0.00161473 -796.5878384553 -1.52E-03 5 Broy./Diag. 0.20E+00 2.4 0.00038906 -796.5824624171 5.38E-03 6 Broy./Diag. 0.20E+00 2.5 0.00010621 -796.5814884058 9.74E-04 7 Broy./Diag. 0.20E+00 2.5 0.00008343 -796.5821450884 -6.57E-04 8 Broy./Diag. 0.20E+00 2.5 0.00003531 -796.5824357984 -2.91E-04 9 Broy./Diag. 0.20E+00 2.5 0.00003576 -796.5822341236 2.02E-04 10 Broy./Diag. 0.20E+00 2.5 0.00003450 -796.5820198793 2.14E-04 11 Broy./Diag. 0.20E+00 2.5 0.00003351 -796.5817969245 2.23E-04 12 Broy./Diag. 0.20E+00 2.5 0.00002890 -796.5815604020 2.37E-04 13 Broy./Diag. 0.20E+00 2.5 0.00001110 -796.5813025493 2.58E-04 14 Broy./Diag. 0.20E+00 2.5 0.00001461 -796.5812982400 4.31E-06 15 Broy./Diag. 0.20E+00 2.5 0.00000682 -796.5812237007 7.45E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000627 -796.5811888185 3.49E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000330 -796.5811487326 4.01E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000216 -796.5811480347 6.98E-07 19 Broy./Diag. 0.20E+00 2.5 0.00000193 -796.5811668998 -1.89E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000171 -796.5811872010 -2.03E-05 21 Broy./Diag. 0.20E+00 2.5 0.00000219 -796.5811872282 -2.72E-08 22 Broy./Diag. 0.20E+00 2.4 0.00000243 -796.5811878662 -6.38E-07 23 Broy./Diag. 0.20E+00 2.5 0.00000155 -796.5811813998 6.47E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000153 -796.5811802203 1.18E-06 25 Broy./Diag. 0.20E+00 2.5 0.00000081 -796.5811788156 1.40E-06 *** SCF run converged in 25 steps *** Electronic density on regular grids: -263.9999999389 0.0000000611 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000607 Total charge density g-space grids: 0.0000000607 Overlap energy of the core charge distribution: 0.00000030571766 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.48245630433320 Hartree energy: 273.43144798978636 Exchange-correlation energy: -125.01494006915506 Electronic entropic energy: -0.00001569997134 Fermi energy: 0.07964900390055 Total energy: -796.58117881559224 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.060582 -0.060582 2 Au 1 11.076929 -0.076929 3 Au 1 10.953557 0.046443 4 Au 1 11.007329 -0.007329 5 Au 1 11.104962 -0.104962 6 Au 1 10.964534 0.035466 7 Au 1 10.951960 0.048040 8 Au 1 10.960238 0.039762 9 Au 1 11.022261 -0.022261 10 Au 1 10.931277 0.068723 11 Au 1 10.937258 0.062742 12 Au 1 10.817667 0.182333 13 Au 1 10.986757 0.013243 14 Au 1 11.019570 -0.019570 15 Au 1 11.040495 -0.040495 16 Au 1 11.077091 -0.077091 17 Au 1 10.968464 0.031536 18 Au 1 10.961559 0.038441 19 Au 1 10.943111 0.056889 20 Au 1 10.931313 0.068687 21 Au 1 11.071092 -0.071092 22 Au 1 11.071981 -0.071981 23 Au 1 11.067112 -0.067112 24 Au 1 11.072900 -0.072900 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.047 -0.047 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.984 0.016 6 Au 1 11.000 11.003 -0.003 7 Au 1 11.000 11.000 0.000 8 Au 1 11.000 10.986 0.014 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.008 -0.008 11 Au 1 11.000 11.018 -0.018 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 10.995 0.005 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 10.999 0.001 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.007 -0.007 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.998 0.002 20 Au 1 11.000 10.987 0.013 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.005 -0.005 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.002 -0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.581177612311649 -------- Informations at step = 65 ------------ Optimization Method = BFGS Total Energy = -796.5811776123 Real energy change = -0.0001776197 Predicted change in energy = -0.0001234960 Scaling factor = 0.7913998191 Step size = 0.0941807168 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 66.457 Convergence check : Max. step size = 0.0941807168 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0259219839 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0018562394 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004257431 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 66 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01125918 -796.5825381492 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.01220955 -796.6102288717 -2.77E-02 3 Broy./Diag. 0.20E+00 2.4 0.00118693 -796.5855167152 2.47E-02 4 Broy./Diag. 0.20E+00 2.4 0.00206165 -796.5880116049 -2.49E-03 5 Broy./Diag. 0.20E+00 2.4 0.00056397 -796.5838837784 4.13E-03 6 Broy./Diag. 0.20E+00 2.5 0.00011879 -796.5822929276 1.59E-03 7 Broy./Diag. 0.20E+00 2.4 0.00010787 -796.5823292988 -3.64E-05 8 Broy./Diag. 0.20E+00 2.4 0.00012319 -796.5823107437 1.86E-05 9 Broy./Diag. 0.20E+00 2.5 0.00009460 -796.5821264891 1.84E-04 10 Broy./Diag. 0.20E+00 2.5 0.00006304 -796.5820189047 1.08E-04 11 Broy./Diag. 0.20E+00 2.5 0.00005926 -796.5818947318 1.24E-04 12 Broy./Diag. 0.20E+00 2.5 0.00004654 -796.5817260642 1.69E-04 13 Broy./Diag. 0.20E+00 2.5 0.00002712 -796.5815937154 1.32E-04 14 Broy./Diag. 0.20E+00 2.5 0.00002339 -796.5815539041 3.98E-05 15 Broy./Diag. 0.20E+00 2.4 0.00001271 -796.5814989046 5.50E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000940 -796.5814659539 3.30E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000650 -796.5814179097 4.80E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000528 -796.5813856928 3.22E-05 19 Broy./Diag. 0.20E+00 2.6 0.00000753 -796.5813830293 2.66E-06 20 Broy./Diag. 0.20E+00 2.8 0.00000313 -796.5813956287 -1.26E-05 21 Broy./Diag. 0.20E+00 2.8 0.00000273 -796.5814004923 -4.86E-06 22 Broy./Diag. 0.20E+00 2.8 0.00000176 -796.5814050096 -4.52E-06 23 Broy./Diag. 0.20E+00 2.7 0.00000134 -796.5814055073 -4.98E-07 24 Broy./Diag. 0.20E+00 2.8 0.00000071 -796.5814055367 -2.94E-08 *** SCF run converged in 24 steps *** Electronic density on regular grids: -263.9999999761 0.0000000239 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000234 Total charge density g-space grids: 0.0000000234 Overlap energy of the core charge distribution: 0.00000030967870 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.49221693155386 Hartree energy: 273.42659610163383 Exchange-correlation energy: -125.02007407003669 Electronic entropic energy: -0.00001716315733 Fermi energy: 0.07972703708100 Total energy: -796.58140553665748 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.060584 -0.060584 2 Au 1 11.078526 -0.078526 3 Au 1 10.952725 0.047275 4 Au 1 11.009305 -0.009305 5 Au 1 11.105838 -0.105838 6 Au 1 10.962419 0.037581 7 Au 1 10.953144 0.046856 8 Au 1 10.959033 0.040967 9 Au 1 11.020072 -0.020072 10 Au 1 10.928599 0.071401 11 Au 1 10.939457 0.060543 12 Au 1 10.819467 0.180533 13 Au 1 10.980252 0.019748 14 Au 1 11.019345 -0.019345 15 Au 1 11.048466 -0.048466 16 Au 1 11.076235 -0.076235 17 Au 1 10.968156 0.031844 18 Au 1 10.961136 0.038864 19 Au 1 10.942105 0.057895 20 Au 1 10.931554 0.068446 21 Au 1 11.071102 -0.071102 22 Au 1 11.071972 -0.071972 23 Au 1 11.067004 -0.067004 24 Au 1 11.073503 -0.073503 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.047 -0.047 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.985 0.015 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.998 0.002 8 Au 1 11.000 10.985 0.015 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.007 -0.007 11 Au 1 11.000 11.020 -0.020 12 Au 1 11.000 10.985 0.015 13 Au 1 11.000 10.994 0.006 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.000 0.000 16 Au 1 11.000 11.013 -0.013 17 Au 1 11.000 11.008 -0.008 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.997 0.003 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.002 -0.002 22 Au 1 11.000 11.005 -0.005 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 11.002 -0.002 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.581409033878572 -------- Informations at step = 66 ------------ Optimization Method = BFGS Total Energy = -796.5814090339 Real energy change = -0.0002314216 Predicted change in energy = -0.0001489351 Scaling factor = 0.7913998191 Step size = 0.1220625602 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 65.601 Convergence check : Max. step size = 0.1220625602 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0333778431 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0020106122 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0005466200 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 67 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01674912 -796.5836795080 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.00587290 -796.5723270743 1.14E-02 3 Broy./Diag. 0.20E+00 2.6 0.00272022 -796.5888471930 -1.65E-02 4 Broy./Diag. 0.20E+00 2.6 0.00211338 -796.5800693281 8.78E-03 5 Broy./Diag. 0.20E+00 2.7 0.00088932 -796.5786754997 1.39E-03 6 Broy./Diag. 0.20E+00 2.8 0.00017643 -796.5772888346 1.39E-03 7 Broy./Diag. 0.20E+00 2.8 0.00019360 -796.5789429253 -1.65E-03 8 Broy./Diag. 0.20E+00 2.7 0.00023533 -796.5800802892 -1.14E-03 9 Broy./Diag. 0.20E+00 2.5 0.00016184 -796.5805499007 -4.70E-04 10 Broy./Diag. 0.20E+00 2.5 0.00012608 -796.5807616522 -2.12E-04 11 Broy./Diag. 0.20E+00 2.5 0.00017483 -796.5808466066 -8.50E-05 12 Broy./Diag. 0.20E+00 2.5 0.00011552 -796.5811171983 -2.71E-04 13 Broy./Diag. 0.20E+00 2.5 0.00004792 -796.5814402668 -3.23E-04 14 Broy./Diag. 0.20E+00 2.5 0.00002442 -796.5816611874 -2.21E-04 15 Broy./Diag. 0.20E+00 2.5 0.00001300 -796.5817952716 -1.34E-04 16 Broy./Diag. 0.20E+00 2.5 0.00001471 -796.5818188393 -2.36E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000627 -796.5818619624 -4.31E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000456 -796.5818788340 -1.69E-05 19 Broy./Diag. 0.20E+00 2.6 0.00000887 -796.5818900341 -1.12E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000773 -796.5818904915 -4.57E-07 21 Broy./Diag. 0.20E+00 2.5 0.00000499 -796.5818868922 3.60E-06 22 Broy./Diag. 0.20E+00 2.5 0.00000202 -796.5818791643 7.73E-06 23 Broy./Diag. 0.20E+00 2.5 0.00000120 -796.5818762942 2.87E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000106 -796.5818746358 1.66E-06 25 Broy./Diag. 0.20E+00 2.4 0.00000072 -796.5818764849 -1.85E-06 *** SCF run converged in 25 steps *** Electronic density on regular grids: -263.9999999549 0.0000000451 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000446 Total charge density g-space grids: 0.0000000446 Overlap energy of the core charge distribution: 0.00000032095590 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51106578812966 Hartree energy: 273.41810206888448 Exchange-correlation energy: -125.03089609689101 Electronic entropic energy: -0.00002091964850 Fermi energy: 0.08004500578796 Total energy: -796.58187648494004 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.058442 -0.058442 2 Au 1 11.083574 -0.083574 3 Au 1 10.952320 0.047680 4 Au 1 11.011852 -0.011852 5 Au 1 11.107561 -0.107561 6 Au 1 10.958938 0.041062 7 Au 1 10.958165 0.041835 8 Au 1 10.955093 0.044907 9 Au 1 11.011424 -0.011424 10 Au 1 10.922719 0.077281 11 Au 1 10.946263 0.053737 12 Au 1 10.823736 0.176264 13 Au 1 10.966458 0.033542 14 Au 1 11.019864 -0.019864 15 Au 1 11.062402 -0.062402 16 Au 1 11.076727 -0.076727 17 Au 1 10.967351 0.032649 18 Au 1 10.959681 0.040319 19 Au 1 10.940384 0.059616 20 Au 1 10.932192 0.067808 21 Au 1 11.071039 -0.071039 22 Au 1 11.071989 -0.071989 23 Au 1 11.066852 -0.066852 24 Au 1 11.074974 -0.074974 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.046 -0.046 2 Au 1 11.000 10.991 0.009 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.987 0.013 6 Au 1 11.000 11.008 -0.008 7 Au 1 11.000 10.995 0.005 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 11.003 -0.003 10 Au 1 11.000 11.004 -0.004 11 Au 1 11.000 11.024 -0.024 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 10.991 0.009 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.002 -0.002 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.010 -0.010 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.994 0.006 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.003 -0.003 22 Au 1 11.000 11.004 -0.004 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 11.003 -0.003 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.581875562683877 -------- Informations at step = 67 ------------ Optimization Method = BFGS Total Energy = -796.5818755627 Real energy change = -0.0004665288 Predicted change in energy = -0.0003371463 Scaling factor = 0.7913998191 Step size = 0.2193400407 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 68.493 Convergence check : Max. step size = 0.2193400407 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0680653031 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0031692698 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0009145521 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 68 -------------------------- Number of electrons: 264 Number of occupied orbitals: 137 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02844063 -796.5818854160 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.02244497 -796.4943319930 8.76E-02 3 Broy./Diag. 0.20E+00 2.3 0.00355493 -796.5784014027 -8.41E-02 4 Broy./Diag. 0.20E+00 2.3 0.00436878 -796.5767317047 1.67E-03 5 Broy./Diag. 0.20E+00 2.4 0.00084742 -796.5847077332 -7.98E-03 6 Broy./Diag. 0.20E+00 2.4 0.00033626 -796.5797858261 4.92E-03 7 Broy./Diag. 0.20E+00 2.4 0.00014896 -796.5778107763 1.98E-03 8 Broy./Diag. 0.20E+00 2.5 0.00009558 -796.5784905087 -6.80E-04 9 Broy./Diag. 0.20E+00 2.5 0.00009285 -796.5794558544 -9.65E-04 10 Broy./Diag. 0.20E+00 2.4 0.00011360 -796.5801932479 -7.37E-04 11 Broy./Diag. 0.20E+00 2.4 0.00011191 -796.5806459100 -4.53E-04 12 Broy./Diag. 0.20E+00 2.4 0.00009066 -796.5809922934 -3.46E-04 13 Broy./Diag. 0.20E+00 2.4 0.00006216 -796.5813328488 -3.41E-04 14 Broy./Diag. 0.20E+00 2.4 0.00003745 -796.5819483557 -6.16E-04 15 Broy./Diag. 0.20E+00 2.5 0.00003029 -796.5823041251 -3.56E-04 16 Broy./Diag. 0.20E+00 2.4 0.00002400 -796.5824491465 -1.45E-04 17 Broy./Diag. 0.20E+00 2.4 0.00001496 -796.5824379215 1.12E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000729 -796.5823979104 4.00E-05 19 Broy./Diag. 0.20E+00 2.4 0.00000487 -796.5823724279 2.55E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000467 -796.5823692217 3.21E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000454 -796.5823697018 -4.80E-07 22 Broy./Diag. 0.20E+00 2.4 0.00000386 -796.5823807920 -1.11E-05 23 Broy./Diag. 0.20E+00 2.4 0.00000408 -796.5823816682 -8.76E-07 24 Broy./Diag. 0.20E+00 2.4 0.00000144 -796.5823820433 -3.75E-07 25 Broy./Diag. 0.20E+00 2.4 0.00000125 -796.5823804357 1.61E-06 26 Broy./Diag. 0.20E+00 2.4 0.00000068 -796.5823818948 -1.46E-06 *** SCF run converged in 26 steps *** Electronic density on regular grids: -263.9999999376 0.0000000624 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000619 Total charge density g-space grids: 0.0000000619 Overlap energy of the core charge distribution: 0.00000031968158 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.53155956152102 Hartree energy: 273.40521556658871 Exchange-correlation energy: -125.03900246384235 Electronic entropic energy: -0.00002723243767 Fermi energy: 0.08022352251565 Total energy: -796.58238189480130 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.058858 -0.058858 2 Au 1 11.085271 -0.085271 3 Au 1 10.951768 0.048232 4 Au 1 11.015151 -0.015151 5 Au 1 11.107888 -0.107888 6 Au 1 10.957244 0.042756 7 Au 1 10.961805 0.038195 8 Au 1 10.949612 0.050388 9 Au 1 11.000324 -0.000324 10 Au 1 10.920238 0.079762 11 Au 1 10.955708 0.044292 12 Au 1 10.830332 0.169668 13 Au 1 10.950047 0.049953 14 Au 1 11.021962 -0.021962 15 Au 1 11.071474 -0.071474 16 Au 1 11.081286 -0.081286 17 Au 1 10.966222 0.033778 18 Au 1 10.957006 0.042994 19 Au 1 10.938783 0.061217 20 Au 1 10.933035 0.066965 21 Au 1 11.070516 -0.070516 22 Au 1 11.071582 -0.071582 23 Au 1 11.066748 -0.066748 24 Au 1 11.077140 -0.077140 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.047 -0.047 2 Au 1 11.000 10.989 0.011 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.973 0.027 5 Au 1 11.000 10.989 0.011 6 Au 1 11.000 11.013 -0.013 7 Au 1 11.000 10.991 0.009 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 11.004 -0.004 10 Au 1 11.000 11.003 -0.003 11 Au 1 11.000 11.028 -0.028 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.987 0.013 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.004 -0.004 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.013 -0.013 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.992 0.008 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 10.998 0.002 24 Au 1 11.000 11.004 -0.004 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.582381435968728 -------- Informations at step = 68 ------------ Optimization Method = BFGS Total Energy = -796.5823814360 Real energy change = -0.0005058733 Predicted change in energy = -0.0003996556 Scaling factor = 0.7913998191 Step size = 0.2584662694 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 67.867 Convergence check : Max. step size = 0.2584662694 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0773481716 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0034077554 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0011235191 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 69 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.05964234 -796.5858085758 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.04805857 -796.4799811765 1.06E-01 3 Broy./Diag. 0.20E+00 2.3 0.00857135 -796.5895167704 -1.10E-01 4 Broy./Diag. 0.20E+00 2.3 0.01478011 -796.5597980333 2.97E-02 5 Broy./Diag. 0.20E+00 2.4 0.00582879 -796.5594530231 3.45E-04 6 Broy./Diag. 0.20E+00 2.4 0.00249716 -796.5637719789 -4.32E-03 7 Broy./Diag. 0.20E+00 2.4 0.00177677 -796.5714246999 -7.65E-03 8 Broy./Diag. 0.20E+00 2.4 0.00138443 -796.5767535228 -5.33E-03 9 Broy./Diag. 0.20E+00 2.4 0.00078856 -796.5782175935 -1.46E-03 10 Broy./Diag. 0.20E+00 2.4 0.00039776 -796.5786748927 -4.57E-04 11 Broy./Diag. 0.20E+00 2.4 0.00030828 -796.5793148948 -6.40E-04 12 Broy./Diag. 0.20E+00 2.5 0.00041743 -796.5800057284 -6.91E-04 13 Broy./Diag. 0.20E+00 2.5 0.00019576 -796.5813174764 -1.31E-03 14 Broy./Diag. 0.20E+00 2.4 0.00018511 -796.5819530786 -6.36E-04 15 Broy./Diag. 0.20E+00 2.4 0.00007243 -796.5824695258 -5.16E-04 16 Broy./Diag. 0.20E+00 2.4 0.00004225 -796.5825002125 -3.07E-05 17 Broy./Diag. 0.20E+00 2.6 0.00005790 -796.5825257116 -2.55E-05 18 Broy./Diag. 0.20E+00 2.7 0.00005725 -796.5825566900 -3.10E-05 19 Broy./Diag. 0.20E+00 2.7 0.00005412 -796.5826370704 -8.04E-05 20 Broy./Diag. 0.20E+00 2.7 0.00002983 -796.5826635527 -2.65E-05 21 Broy./Diag. 0.20E+00 2.7 0.00002376 -796.5826576671 5.89E-06 22 Broy./Diag. 0.20E+00 2.7 0.00001656 -796.5826249936 3.27E-05 23 Broy./Diag. 0.20E+00 2.5 0.00001033 -796.5826105083 1.45E-05 24 Broy./Diag. 0.20E+00 2.5 0.00000891 -796.5826057530 4.76E-06 25 Broy./Diag. 0.20E+00 2.5 0.00000625 -796.5826190469 -1.33E-05 26 Broy./Diag. 0.20E+00 2.7 0.00000562 -796.5826255383 -6.49E-06 27 Broy./Diag. 0.20E+00 2.5 0.00000378 -796.5826240947 1.44E-06 28 Broy./Diag. 0.20E+00 2.6 0.00000296 -796.5826129349 1.12E-05 29 Broy./Diag. 0.20E+00 2.8 0.00000161 -796.5825992966 1.36E-05 30 Broy./Diag. 0.20E+00 2.7 0.00000120 -796.5825894249 9.87E-06 31 Broy./Diag. 0.20E+00 2.8 0.00000106 -796.5825880330 1.39E-06 32 Broy./Diag. 0.20E+00 2.8 0.00000122 -796.5825827977 5.24E-06 33 Broy./Diag. 0.20E+00 2.8 0.00000088 -796.5825770907 5.71E-06 *** SCF run converged in 33 steps *** Electronic density on regular grids: -264.0000000056 -0.0000000056 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000061 Total charge density g-space grids: -0.0000000061 Overlap energy of the core charge distribution: 0.00000034395864 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.54660435500506 Hartree energy: 273.40445994385169 Exchange-correlation energy: -125.05348091971561 Electronic entropic energy: -0.00003316740990 Fermi energy: 0.08078140475335 Total energy: -796.58257709066743 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.053959 -0.053959 2 Au 1 11.095864 -0.095864 3 Au 1 10.953161 0.046839 4 Au 1 11.011056 -0.011056 5 Au 1 11.108854 -0.108854 6 Au 1 10.955696 0.044304 7 Au 1 10.967591 0.032409 8 Au 1 10.942524 0.057476 9 Au 1 10.993223 0.006777 10 Au 1 10.916329 0.083671 11 Au 1 10.962152 0.037848 12 Au 1 10.831582 0.168418 13 Au 1 10.942909 0.057091 14 Au 1 11.025983 -0.025983 15 Au 1 11.070238 -0.070238 16 Au 1 11.088945 -0.088945 17 Au 1 10.966140 0.033860 18 Au 1 10.954135 0.045865 19 Au 1 10.938287 0.061713 20 Au 1 10.933354 0.066646 21 Au 1 11.069914 -0.069914 22 Au 1 11.071704 -0.071704 23 Au 1 11.067024 -0.067024 24 Au 1 11.079376 -0.079376 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.042 -0.042 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.968 0.032 5 Au 1 11.000 10.991 0.009 6 Au 1 11.000 11.020 -0.020 7 Au 1 11.000 10.989 0.011 8 Au 1 11.000 10.982 0.018 9 Au 1 11.000 11.003 -0.003 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.030 -0.030 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 10.984 0.016 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.006 -0.006 16 Au 1 11.000 11.010 -0.010 17 Au 1 11.000 11.014 -0.014 18 Au 1 11.000 10.988 0.012 19 Au 1 11.000 10.991 0.009 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.003 -0.003 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.582566665568493 -------- Informations at step = 69 ------------ Optimization Method = BFGS Total Energy = -796.5825666656 Real energy change = -0.0001852296 Predicted change in energy = -0.0007724005 Scaling factor = 0.7913998191 Step size = 0.2337574276 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 89.108 Convergence check : Max. step size = 0.2337574276 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0678217213 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0046463867 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0016036773 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 70 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02356355 -796.5787593295 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.00886715 -796.5525883472 2.62E-02 3 Broy./Diag. 0.20E+00 2.6 0.00764996 -796.5761979620 -2.36E-02 4 Broy./Diag. 0.20E+00 2.4 0.00293863 -796.5901970656 -1.40E-02 5 Broy./Diag. 0.20E+00 2.4 0.00125152 -796.5926170922 -2.42E-03 6 Broy./Diag. 0.20E+00 2.4 0.00062991 -796.5878122267 4.80E-03 7 Broy./Diag. 0.20E+00 2.5 0.00041911 -796.5843017786 3.51E-03 8 Broy./Diag. 0.20E+00 2.5 0.00047089 -796.5839598562 3.42E-04 9 Broy./Diag. 0.20E+00 2.4 0.00033034 -796.5841906733 -2.31E-04 10 Broy./Diag. 0.20E+00 2.4 0.00012989 -796.5839810999 2.10E-04 11 Broy./Diag. 0.20E+00 2.4 0.00011338 -796.5838559852 1.25E-04 12 Broy./Diag. 0.20E+00 2.4 0.00007792 -796.5836984746 1.58E-04 13 Broy./Diag. 0.20E+00 2.4 0.00009134 -796.5836115393 8.69E-05 14 Broy./Diag. 0.20E+00 2.4 0.00003536 -796.5835535382 5.80E-05 15 Broy./Diag. 0.20E+00 2.5 0.00001424 -796.5835350117 1.85E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000779 -796.5835480561 -1.30E-05 17 Broy./Diag. 0.20E+00 2.6 0.00000590 -796.5835795255 -3.15E-05 18 Broy./Diag. 0.20E+00 2.8 0.00000730 -796.5835914847 -1.20E-05 19 Broy./Diag. 0.20E+00 2.8 0.00000480 -796.5835959867 -4.50E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000459 -796.5835878212 8.17E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000298 -796.5835858343 1.99E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000145 -796.5835881480 -2.31E-06 23 Broy./Diag. 0.20E+00 2.5 0.00000108 -796.5835906177 -2.47E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000048 -796.5835868697 3.75E-06 *** SCF run converged in 24 steps *** Electronic density on regular grids: -263.9999999775 0.0000000225 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000220 Total charge density g-space grids: 0.0000000220 Overlap energy of the core charge distribution: 0.00000031004187 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.53317353944385 Hartree energy: 273.40547317556451 Exchange-correlation energy: -125.04207465340892 Electronic entropic energy: -0.00003159502407 Fermi energy: 0.08048736765254 Total energy: -796.58358686973418 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057812 -0.057812 2 Au 1 11.087219 -0.087219 3 Au 1 10.951607 0.048393 4 Au 1 11.011713 -0.011713 5 Au 1 11.109807 -0.109807 6 Au 1 10.960611 0.039389 7 Au 1 10.965044 0.034956 8 Au 1 10.944456 0.055544 9 Au 1 10.993867 0.006133 10 Au 1 10.921020 0.078980 11 Au 1 10.960104 0.039896 12 Au 1 10.834413 0.165587 13 Au 1 10.942185 0.057815 14 Au 1 11.023162 -0.023162 15 Au 1 11.069370 -0.069370 16 Au 1 11.088600 -0.088600 17 Au 1 10.966081 0.033919 18 Au 1 10.954968 0.045032 19 Au 1 10.938534 0.061466 20 Au 1 10.932401 0.067599 21 Au 1 11.069964 -0.069964 22 Au 1 11.071170 -0.071170 23 Au 1 11.067183 -0.067183 24 Au 1 11.078708 -0.078708 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.046 -0.046 2 Au 1 11.000 10.986 0.014 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.970 0.030 5 Au 1 11.000 10.990 0.010 6 Au 1 11.000 11.021 -0.021 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.982 0.018 9 Au 1 11.000 11.003 -0.003 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.029 -0.029 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 10.985 0.015 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.005 -0.005 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.014 -0.014 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.991 0.009 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.583567526016395 -------- Informations at step = 70 ------------ Optimization Method = BFGS Total Energy = -796.5835675260 Real energy change = -0.0010008604 Predicted change in energy = -0.0008315828 Scaling factor = 0.7913998191 Step size = 0.1077829178 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 64.846 Convergence check : Max. step size = 0.1077829178 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0286259980 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0032030552 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0007862384 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 71 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.03607485 -796.5811812483 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.01529261 -796.5793244197 1.86E-03 3 Broy./Diag. 0.20E+00 2.4 0.00861134 -796.5768251594 2.50E-03 4 Broy./Diag. 0.20E+00 2.4 0.00429142 -796.5930929524 -1.63E-02 5 Broy./Diag. 0.20E+00 2.4 0.00263291 -796.5922929422 8.00E-04 6 Broy./Diag. 0.20E+00 2.4 0.00047599 -796.5879706084 4.32E-03 7 Broy./Diag. 0.20E+00 2.5 0.00044215 -796.5846210957 3.35E-03 8 Broy./Diag. 0.20E+00 2.5 0.00028953 -796.5841179327 5.03E-04 9 Broy./Diag. 0.20E+00 2.5 0.00024766 -796.5844953294 -3.77E-04 10 Broy./Diag. 0.20E+00 2.5 0.00010978 -796.5845608287 -6.55E-05 11 Broy./Diag. 0.20E+00 2.4 0.00010553 -796.5843537779 2.07E-04 12 Broy./Diag. 0.20E+00 2.5 0.00009013 -796.5841621275 1.92E-04 13 Broy./Diag. 0.20E+00 2.4 0.00006062 -796.5840187739 1.43E-04 14 Broy./Diag. 0.20E+00 2.4 0.00003712 -796.5839922766 2.65E-05 15 Broy./Diag. 0.20E+00 2.4 0.00001717 -796.5840014348 -9.16E-06 16 Broy./Diag. 0.20E+00 2.5 0.00001232 -796.5840178172 -1.64E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000633 -796.5840328822 -1.51E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000295 -796.5840342360 -1.35E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000167 -796.5840265519 7.68E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000220 -796.5840266022 -5.03E-08 21 Broy./Diag. 0.20E+00 2.5 0.00000210 -796.5840281610 -1.56E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000169 -796.5840317140 -3.55E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000056 -796.5840329036 -1.19E-06 *** SCF run converged in 23 steps *** Electronic density on regular grids: -264.0000000277 -0.0000000277 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000282 Total charge density g-space grids: -0.0000000282 Overlap energy of the core charge distribution: 0.00000030988858 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.53537254840876 Hartree energy: 273.39965285861342 Exchange-correlation energy: -125.03889889653671 Electronic entropic energy: -0.00003207770379 Fermi energy: 0.08053892476269 Total energy: -796.58403290360718 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057999 -0.057999 2 Au 1 11.082944 -0.082944 3 Au 1 10.951534 0.048466 4 Au 1 11.013971 -0.013971 5 Au 1 11.109218 -0.109218 6 Au 1 10.965447 0.034553 7 Au 1 10.965459 0.034541 8 Au 1 10.940752 0.059248 9 Au 1 10.991863 0.008137 10 Au 1 10.922426 0.077574 11 Au 1 10.960245 0.039755 12 Au 1 10.842406 0.157594 13 Au 1 10.935912 0.064088 14 Au 1 11.021455 -0.021455 15 Au 1 11.072279 -0.072279 16 Au 1 11.089464 -0.089464 17 Au 1 10.966270 0.033730 18 Au 1 10.953301 0.046699 19 Au 1 10.938224 0.061776 20 Au 1 10.932191 0.067809 21 Au 1 11.069991 -0.069991 22 Au 1 11.070391 -0.070391 23 Au 1 11.067190 -0.067190 24 Au 1 11.079069 -0.079069 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.047 -0.047 2 Au 1 11.000 10.984 0.016 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.970 0.030 5 Au 1 11.000 10.990 0.010 6 Au 1 11.000 11.025 -0.025 7 Au 1 11.000 10.992 0.008 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.002 -0.002 11 Au 1 11.000 11.029 -0.029 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.984 0.016 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.006 -0.006 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.015 -0.015 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.989 0.011 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.584017720702718 -------- Informations at step = 71 ------------ Optimization Method = BFGS Total Energy = -796.5840177207 Real energy change = -0.0004501947 Predicted change in energy = -0.0003664620 Scaling factor = 0.7913998191 Step size = 0.1194001625 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.143 Convergence check : Max. step size = 0.1194001625 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0314306259 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0025268887 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0006735528 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 72 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00768794 -796.5842338949 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00529357 -796.6005023925 -1.63E-02 3 Broy./Diag. 0.20E+00 2.4 0.00100784 -796.5830205494 1.75E-02 4 Broy./Diag. 0.20E+00 2.4 0.00152086 -796.5837922529 -7.72E-04 5 Broy./Diag. 0.20E+00 2.4 0.00030218 -796.5829425610 8.50E-04 6 Broy./Diag. 0.20E+00 2.6 0.00007010 -796.5846201266 -1.68E-03 7 Broy./Diag. 0.20E+00 2.7 0.00004729 -796.5850265764 -4.06E-04 8 Broy./Diag. 0.20E+00 2.7 0.00005742 -796.5849637329 6.28E-05 9 Broy./Diag. 0.20E+00 2.5 0.00004276 -796.5847138696 2.50E-04 10 Broy./Diag. 0.20E+00 2.4 0.00002624 -796.5846779416 3.59E-05 11 Broy./Diag. 0.20E+00 2.4 0.00002123 -796.5847064055 -2.85E-05 12 Broy./Diag. 0.20E+00 2.5 0.00001565 -796.5846962217 1.02E-05 13 Broy./Diag. 0.20E+00 2.5 0.00000815 -796.5845879742 1.08E-04 14 Broy./Diag. 0.20E+00 2.5 0.00000786 -796.5845043452 8.36E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000675 -796.5844100732 9.43E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000915 -796.5843846367 2.54E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000786 -796.5843553602 2.93E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000908 -796.5843487901 6.57E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000770 -796.5843308957 1.79E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000390 -796.5843210688 9.83E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000294 -796.5843189195 2.15E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000082 -796.5843236764 -4.76E-06 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999997562 0.0000002438 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002434 Total charge density g-space grids: 0.0000002434 Overlap energy of the core charge distribution: 0.00000031721908 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.53457765459950 Hartree energy: 273.40013639425302 Exchange-correlation energy: -125.03887790785809 Electronic entropic energy: -0.00003248813815 Fermi energy: 0.08067754712716 Total energy: -796.58432367638079 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057560 -0.057560 2 Au 1 11.081894 -0.081894 3 Au 1 10.951572 0.048428 4 Au 1 11.012398 -0.012398 5 Au 1 11.108570 -0.108570 6 Au 1 10.970157 0.029843 7 Au 1 10.962470 0.037530 8 Au 1 10.939612 0.060388 9 Au 1 10.994366 0.005634 10 Au 1 10.921229 0.078771 11 Au 1 10.961219 0.038781 12 Au 1 10.846301 0.153699 13 Au 1 10.933501 0.066499 14 Au 1 11.019948 -0.019948 15 Au 1 11.072540 -0.072540 16 Au 1 11.090889 -0.090889 17 Au 1 10.966601 0.033399 18 Au 1 10.952576 0.047424 19 Au 1 10.938330 0.061670 20 Au 1 10.931635 0.068365 21 Au 1 11.070005 -0.070005 22 Au 1 11.069994 -0.069994 23 Au 1 11.067438 -0.067438 24 Au 1 11.079195 -0.079195 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.046 -0.046 2 Au 1 11.000 10.982 0.018 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.969 0.031 5 Au 1 11.000 10.991 0.009 6 Au 1 11.000 11.026 -0.026 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.029 -0.029 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.984 0.016 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.006 -0.006 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.015 -0.015 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.989 0.011 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.002 -0.002 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.584326148621813 -------- Informations at step = 72 ------------ Optimization Method = BFGS Total Energy = -796.5843261486 Real energy change = -0.0003084279 Predicted change in energy = -0.0002322224 Scaling factor = 0.7913998191 Step size = 0.0741711941 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.376 Convergence check : Max. step size = 0.0741711941 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0219686776 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0026145411 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0006232806 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 73 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.6 0.01557339 -796.5850545208 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.00694392 -796.5505061708 3.45E-02 3 Broy./Diag. 0.20E+00 2.4 0.00140734 -796.5782254573 -2.77E-02 4 Broy./Diag. 0.20E+00 2.3 0.00269290 -796.5785233347 -2.98E-04 5 Broy./Diag. 0.20E+00 2.6 0.00031685 -796.5831105832 -4.59E-03 6 Broy./Diag. 0.20E+00 2.7 0.00011114 -796.5821210160 9.90E-04 7 Broy./Diag. 0.20E+00 2.8 0.00018504 -796.5823934405 -2.72E-04 8 Broy./Diag. 0.20E+00 2.8 0.00019591 -796.5828524854 -4.59E-04 9 Broy./Diag. 0.20E+00 2.7 0.00013107 -796.5831784571 -3.26E-04 10 Broy./Diag. 0.20E+00 2.7 0.00011169 -796.5835078400 -3.29E-04 11 Broy./Diag. 0.20E+00 2.4 0.00013092 -796.5838074881 -3.00E-04 12 Broy./Diag. 0.20E+00 2.4 0.00006975 -796.5841080788 -3.01E-04 13 Broy./Diag. 0.20E+00 2.4 0.00003188 -796.5843135985 -2.06E-04 14 Broy./Diag. 0.20E+00 2.4 0.00001907 -796.5844405504 -1.27E-04 15 Broy./Diag. 0.20E+00 2.4 0.00001541 -796.5845538059 -1.13E-04 16 Broy./Diag. 0.20E+00 2.4 0.00000930 -796.5845814166 -2.76E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000236 -796.5846052023 -2.38E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000472 -796.5845999060 5.30E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000620 -796.5845937977 6.11E-06 20 Broy./Diag. 0.20E+00 2.4 0.00000330 -796.5845869864 6.81E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000143 -796.5845852623 1.72E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000046 -796.5845836917 1.57E-06 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999998920 0.0000001080 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001075 Total charge density g-space grids: 0.0000001075 Overlap energy of the core charge distribution: 0.00000031794171 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.54635160697910 Hartree energy: 273.39374163330552 Exchange-correlation energy: -125.04451322130591 Electronic entropic energy: -0.00003638221941 Fermi energy: 0.08097791985723 Total energy: -796.58458369167442 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.055947 -0.055947 2 Au 1 11.082263 -0.082263 3 Au 1 10.952487 0.047513 4 Au 1 11.014254 -0.014254 5 Au 1 11.108328 -0.108328 6 Au 1 10.973298 0.026702 7 Au 1 10.959609 0.040391 8 Au 1 10.936174 0.063826 9 Au 1 10.992366 0.007634 10 Au 1 10.919309 0.080691 11 Au 1 10.965479 0.034521 12 Au 1 10.851017 0.148983 13 Au 1 10.925991 0.074009 14 Au 1 11.020064 -0.020064 15 Au 1 11.074463 -0.074463 16 Au 1 11.094824 -0.094824 17 Au 1 10.966902 0.033098 18 Au 1 10.949493 0.050507 19 Au 1 10.939132 0.060868 20 Au 1 10.931356 0.068644 21 Au 1 11.070061 -0.070061 22 Au 1 11.069486 -0.069486 23 Au 1 11.067624 -0.067624 24 Au 1 11.080072 -0.080072 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.045 -0.045 2 Au 1 11.000 10.982 0.018 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.969 0.031 5 Au 1 11.000 10.991 0.009 6 Au 1 11.000 11.028 -0.028 7 Au 1 11.000 10.992 0.008 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.007 -0.007 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.988 0.012 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.584582101445335 -------- Informations at step = 73 ------------ Optimization Method = BFGS Total Energy = -796.5845821014 Real energy change = -0.0002559528 Predicted change in energy = -0.0002282760 Scaling factor = 0.7913998191 Step size = 0.1431438978 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 60.050 Convergence check : Max. step size = 0.1431438978 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0421190045 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0022794193 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0005718246 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 74 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01335951 -796.5857913117 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00735786 -796.6235394305 -3.77E-02 3 Broy./Diag. 0.20E+00 2.4 0.00271163 -796.5915381676 3.20E-02 4 Broy./Diag. 0.20E+00 2.3 0.00257459 -796.5868147926 4.72E-03 5 Broy./Diag. 0.20E+00 2.4 0.00048290 -796.5830941931 3.72E-03 6 Broy./Diag. 0.20E+00 2.4 0.00015611 -796.5860382934 -2.94E-03 7 Broy./Diag. 0.20E+00 2.5 0.00008221 -796.5864968267 -4.59E-04 8 Broy./Diag. 0.20E+00 2.7 0.00003648 -796.5864954892 1.34E-06 9 Broy./Diag. 0.20E+00 2.7 0.00003569 -796.5859090882 5.86E-04 10 Broy./Diag. 0.20E+00 2.5 0.00003580 -796.5856486281 2.60E-04 11 Broy./Diag. 0.20E+00 2.5 0.00004942 -796.5856258424 2.28E-05 12 Broy./Diag. 0.20E+00 2.4 0.00005436 -796.5855834823 4.24E-05 13 Broy./Diag. 0.20E+00 2.4 0.00002771 -796.5853318197 2.52E-04 14 Broy./Diag. 0.20E+00 2.4 0.00002451 -796.5851634055 1.68E-04 15 Broy./Diag. 0.20E+00 2.4 0.00000909 -796.5849472358 2.16E-04 16 Broy./Diag. 0.20E+00 2.4 0.00000636 -796.5848798062 6.74E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000269 -796.5848349952 4.48E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000329 -796.5848448293 -9.83E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000170 -796.5848687417 -2.39E-05 20 Broy./Diag. 0.20E+00 2.5 0.00000094 -796.5848752971 -6.56E-06 *** SCF run converged in 20 steps *** Electronic density on regular grids: -264.0000001983 -0.0000001983 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000001987 Total charge density g-space grids: -0.0000001987 Overlap energy of the core charge distribution: 0.00000032524257 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.54322034125556 Hartree energy: 273.39700298120107 Exchange-correlation energy: -125.04493429504247 Electronic entropic energy: -0.00003700330490 Fermi energy: 0.08104071997169 Total energy: -796.58487529709862 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.055172 -0.055172 2 Au 1 11.083071 -0.083071 3 Au 1 10.954247 0.045753 4 Au 1 11.011776 -0.011776 5 Au 1 11.108298 -0.108298 6 Au 1 10.973033 0.026967 7 Au 1 10.954297 0.045703 8 Au 1 10.938586 0.061414 9 Au 1 10.997038 0.002962 10 Au 1 10.914902 0.085098 11 Au 1 10.967191 0.032809 12 Au 1 10.851404 0.148596 13 Au 1 10.927057 0.072943 14 Au 1 11.019087 -0.019087 15 Au 1 11.075062 -0.075062 16 Au 1 11.094950 -0.094950 17 Au 1 10.967437 0.032563 18 Au 1 10.949672 0.050328 19 Au 1 10.939569 0.060431 20 Au 1 10.930839 0.069161 21 Au 1 11.070265 -0.070265 22 Au 1 11.069384 -0.069384 23 Au 1 11.067838 -0.067838 24 Au 1 11.079827 -0.079827 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.044 -0.044 2 Au 1 11.000 10.982 0.018 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.969 0.031 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.025 -0.025 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.981 0.019 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.007 -0.007 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.988 0.012 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.584880632903037 -------- Informations at step = 74 ------------ Optimization Method = BFGS Total Energy = -796.5848806329 Real energy change = -0.0002985315 Predicted change in energy = -0.0002459124 Scaling factor = 0.7913998191 Step size = 0.1206398585 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 54.197 Convergence check : Max. step size = 0.1206398585 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0297365752 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0016667718 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0005240287 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 75 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00826907 -796.5862615249 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00170291 -796.5926671674 -6.41E-03 3 Broy./Diag. 0.20E+00 2.4 0.00173123 -796.5891274003 3.54E-03 4 Broy./Diag. 0.20E+00 2.4 0.00046069 -796.5835597239 5.57E-03 5 Broy./Diag. 0.20E+00 2.4 0.00028750 -796.5829057969 6.54E-04 6 Broy./Diag. 0.20E+00 2.4 0.00008730 -796.5835768150 -6.71E-04 7 Broy./Diag. 0.20E+00 2.4 0.00003128 -796.5849178816 -1.34E-03 8 Broy./Diag. 0.20E+00 2.5 0.00005736 -796.5850071474 -8.93E-05 9 Broy./Diag. 0.20E+00 2.5 0.00003917 -796.5849226687 8.45E-05 10 Broy./Diag. 0.20E+00 2.5 0.00002819 -796.5849239293 -1.26E-06 11 Broy./Diag. 0.20E+00 2.5 0.00001898 -796.5849794328 -5.55E-05 12 Broy./Diag. 0.20E+00 2.4 0.00001690 -796.5850151036 -3.57E-05 13 Broy./Diag. 0.20E+00 2.4 0.00001439 -796.5850540690 -3.90E-05 14 Broy./Diag. 0.20E+00 2.6 0.00000776 -796.5850754336 -2.14E-05 15 Broy./Diag. 0.20E+00 2.8 0.00000642 -796.5850855174 -1.01E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000303 -796.5850935246 -8.01E-06 17 Broy./Diag. 0.20E+00 2.5 0.00000324 -796.5851015611 -8.04E-06 18 Broy./Diag. 0.20E+00 2.7 0.00000168 -796.5851079763 -6.42E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000086 -796.5851130834 -5.11E-06 *** SCF run converged in 19 steps *** Electronic density on regular grids: -264.0000000047 -0.0000000047 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000051 Total charge density g-space grids: -0.0000000051 Overlap energy of the core charge distribution: 0.00000032424655 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.54471166554049 Hartree energy: 273.39844170419133 Exchange-correlation energy: -125.04810202575885 Electronic entropic energy: -0.00003710513379 Fermi energy: 0.08102066279006 Total energy: -796.58511308336517 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.054569 -0.054569 2 Au 1 11.083444 -0.083444 3 Au 1 10.955464 0.044536 4 Au 1 11.011298 -0.011298 5 Au 1 11.107096 -0.107096 6 Au 1 10.971605 0.028395 7 Au 1 10.953844 0.046156 8 Au 1 10.940681 0.059319 9 Au 1 10.997080 0.002920 10 Au 1 10.913172 0.086828 11 Au 1 10.969633 0.030367 12 Au 1 10.850142 0.149858 13 Au 1 10.926833 0.073167 14 Au 1 11.017955 -0.017955 15 Au 1 11.076511 -0.076511 16 Au 1 11.094877 -0.094877 17 Au 1 10.967594 0.032406 18 Au 1 10.950033 0.049967 19 Au 1 10.940253 0.059747 20 Au 1 10.930363 0.069637 21 Au 1 11.070446 -0.070446 22 Au 1 11.069403 -0.069403 23 Au 1 11.067876 -0.067876 24 Au 1 11.079828 -0.079828 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.043 -0.043 2 Au 1 11.000 10.983 0.017 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.970 0.030 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.023 -0.023 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.981 0.019 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.001 -0.001 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.007 -0.007 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.989 0.011 19 Au 1 11.000 10.987 0.013 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.585115728598339 -------- Informations at step = 75 ------------ Optimization Method = BFGS Total Energy = -796.5851157286 Real energy change = -0.0002350957 Predicted change in energy = -0.0001592617 Scaling factor = 0.7913998191 Step size = 0.0721055446 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 51.918 Convergence check : Max. step size = 0.0721055446 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0178027429 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0015697206 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004068215 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 76 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00781153 -796.5855740109 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.00139452 -796.5834937553 2.08E-03 3 Broy./Diag. 0.20E+00 2.4 0.00084948 -796.5897545938 -6.26E-03 4 Broy./Diag. 0.20E+00 2.3 0.00084742 -796.5865426398 3.21E-03 5 Broy./Diag. 0.20E+00 2.4 0.00025362 -796.5853651475 1.18E-03 6 Broy./Diag. 0.20E+00 2.5 0.00007197 -796.5847181330 6.47E-04 7 Broy./Diag. 0.20E+00 2.5 0.00004882 -796.5850392439 -3.21E-04 8 Broy./Diag. 0.20E+00 2.4 0.00006266 -796.5851369383 -9.77E-05 9 Broy./Diag. 0.20E+00 2.4 0.00004193 -796.5850789409 5.80E-05 10 Broy./Diag. 0.20E+00 2.4 0.00002761 -796.5851038168 -2.49E-05 11 Broy./Diag. 0.20E+00 2.4 0.00003334 -796.5851182981 -1.45E-05 12 Broy./Diag. 0.20E+00 2.4 0.00002290 -796.5851238335 -5.54E-06 13 Broy./Diag. 0.20E+00 2.4 0.00000763 -796.5851598499 -3.60E-05 14 Broy./Diag. 0.20E+00 2.5 0.00000314 -796.5852021425 -4.23E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000686 -796.5852391429 -3.70E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000410 -796.5852703529 -3.12E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000460 -796.5852812123 -1.09E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000489 -796.5852884882 -7.28E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000412 -796.5853009808 -1.25E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000328 -796.5853082230 -7.24E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000163 -796.5853117171 -3.49E-06 22 Broy./Diag. 0.20E+00 2.6 0.00000085 -796.5853112826 4.34E-07 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999998471 0.0000001529 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001524 Total charge density g-space grids: 0.0000001524 Overlap energy of the core charge distribution: 0.00000032117643 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.54290089110282 Hartree energy: 273.40063661046679 Exchange-correlation energy: -125.04868451085910 Electronic entropic energy: -0.00003694809061 Fermi energy: 0.08091727788303 Total energy: -796.58531128257482 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.054484 -0.054484 2 Au 1 11.083047 -0.083047 3 Au 1 10.956686 0.043314 4 Au 1 11.011065 -0.011065 5 Au 1 11.105853 -0.105853 6 Au 1 10.968871 0.031129 7 Au 1 10.956048 0.043952 8 Au 1 10.943098 0.056902 9 Au 1 10.995913 0.004087 10 Au 1 10.911066 0.088934 11 Au 1 10.972740 0.027260 12 Au 1 10.848331 0.151669 13 Au 1 10.926734 0.073266 14 Au 1 11.016649 -0.016649 15 Au 1 11.078453 -0.078453 16 Au 1 11.094184 -0.094184 17 Au 1 10.967580 0.032420 18 Au 1 10.950502 0.049498 19 Au 1 10.940937 0.059063 20 Au 1 10.930065 0.069935 21 Au 1 11.070565 -0.070565 22 Au 1 11.069535 -0.069535 23 Au 1 11.067835 -0.067835 24 Au 1 11.079759 -0.079759 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.044 -0.044 2 Au 1 11.000 10.984 0.016 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.972 0.028 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.020 -0.020 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.000 -0.000 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.008 -0.008 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.987 0.013 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.585309682737261 -------- Informations at step = 76 ------------ Optimization Method = BFGS Total Energy = -796.5853096827 Real energy change = -0.0001939541 Predicted change in energy = -0.0001460816 Scaling factor = 0.7913998191 Step size = 0.0774358282 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.111 Convergence check : Max. step size = 0.0774358282 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0189776158 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0017235987 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003949148 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 77 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00552011 -796.5850387198 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00218249 -796.5765919486 8.45E-03 3 Broy./Diag. 0.20E+00 2.3 0.00091037 -796.5865728224 -9.98E-03 4 Broy./Diag. 0.20E+00 2.4 0.00102424 -796.5859506299 6.22E-04 5 Broy./Diag. 0.20E+00 2.4 0.00018117 -796.5862207113 -2.70E-04 6 Broy./Diag. 0.20E+00 2.4 0.00004393 -796.5851996565 1.02E-03 7 Broy./Diag. 0.20E+00 2.4 0.00002952 -796.5850110149 1.89E-04 8 Broy./Diag. 0.20E+00 2.5 0.00002523 -796.5850518844 -4.09E-05 9 Broy./Diag. 0.20E+00 2.5 0.00001771 -796.5851653320 -1.13E-04 10 Broy./Diag. 0.20E+00 2.5 0.00001897 -796.5852163312 -5.10E-05 11 Broy./Diag. 0.20E+00 2.5 0.00001441 -796.5852378235 -2.15E-05 12 Broy./Diag. 0.20E+00 2.5 0.00000853 -796.5852579561 -2.01E-05 13 Broy./Diag. 0.20E+00 2.5 0.00000579 -796.5853191173 -6.12E-05 14 Broy./Diag. 0.20E+00 2.5 0.00000921 -796.5853839974 -6.49E-05 15 Broy./Diag. 0.20E+00 2.8 0.00000537 -796.5854175921 -3.36E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000612 -796.5854372019 -1.96E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000253 -796.5854506210 -1.34E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000137 -796.5854583926 -7.77E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000162 -796.5854606473 -2.25E-06 20 Broy./Diag. 0.20E+00 2.4 0.00000124 -796.5854639039 -3.26E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000080 -796.5854659271 -2.02E-06 *** SCF run converged in 21 steps *** Electronic density on regular grids: -263.9999998263 0.0000001737 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001732 Total charge density g-space grids: 0.0000001732 Overlap energy of the core charge distribution: 0.00000031572914 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.53860086603112 Hartree energy: 273.40316500837713 Exchange-correlation energy: -125.04706809042928 Electronic entropic energy: -0.00003638044616 Fermi energy: 0.08089806356469 Total energy: -796.58546592706602 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.054512 -0.054512 2 Au 1 11.082703 -0.082703 3 Au 1 10.956822 0.043178 4 Au 1 11.010801 -0.010801 5 Au 1 11.103912 -0.103912 6 Au 1 10.967274 0.032726 7 Au 1 10.959713 0.040287 8 Au 1 10.944731 0.055269 9 Au 1 10.995074 0.004926 10 Au 1 10.910387 0.089613 11 Au 1 10.974008 0.025992 12 Au 1 10.847413 0.152587 13 Au 1 10.926471 0.073529 14 Au 1 11.015434 -0.015434 15 Au 1 11.080070 -0.080070 16 Au 1 11.093411 -0.093411 17 Au 1 10.967448 0.032552 18 Au 1 10.950735 0.049265 19 Au 1 10.941349 0.058651 20 Au 1 10.929936 0.070064 21 Au 1 11.070649 -0.070649 22 Au 1 11.069652 -0.069652 23 Au 1 11.067786 -0.067786 24 Au 1 11.079711 -0.079711 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.044 -0.044 2 Au 1 11.000 10.984 0.016 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.974 0.026 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.019 -0.019 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 11.000 0.000 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.005 -0.005 15 Au 1 11.000 11.008 -0.008 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.987 0.013 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.585464481072222 -------- Informations at step = 77 ------------ Optimization Method = BFGS Total Energy = -796.5854644811 Real energy change = -0.0001547983 Predicted change in energy = -0.0000945566 Scaling factor = 0.7913998191 Step size = 0.0569834396 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 56.528 Convergence check : Max. step size = 0.0569834396 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0155242921 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0015337199 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004308735 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 78 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01227843 -796.5848279124 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00838023 -796.5615931426 2.32E-02 3 Broy./Diag. 0.20E+00 2.3 0.00263566 -796.5908497651 -2.93E-02 4 Broy./Diag. 0.20E+00 2.4 0.00332870 -796.5875689521 3.28E-03 5 Broy./Diag. 0.20E+00 2.5 0.00050466 -796.5876668545 -9.79E-05 6 Broy./Diag. 0.20E+00 2.5 0.00015064 -796.5850252424 2.64E-03 7 Broy./Diag. 0.20E+00 2.5 0.00009530 -796.5843058139 7.19E-04 8 Broy./Diag. 0.20E+00 2.5 0.00004075 -796.5845109947 -2.05E-04 9 Broy./Diag. 0.20E+00 2.8 0.00004375 -796.5849773463 -4.66E-04 10 Broy./Diag. 0.20E+00 2.5 0.00005172 -796.5851308735 -1.54E-04 11 Broy./Diag. 0.20E+00 2.5 0.00002836 -796.5851212957 9.58E-06 12 Broy./Diag. 0.20E+00 2.4 0.00003216 -796.5851612243 -3.99E-05 13 Broy./Diag. 0.20E+00 2.5 0.00001694 -796.5853849144 -2.24E-04 14 Broy./Diag. 0.20E+00 2.5 0.00001974 -796.5855946375 -2.10E-04 15 Broy./Diag. 0.20E+00 2.5 0.00001704 -796.5857455359 -1.51E-04 16 Broy./Diag. 0.20E+00 2.5 0.00001877 -796.5858052308 -5.97E-05 17 Broy./Diag. 0.20E+00 2.5 0.00001104 -796.5858189748 -1.37E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000574 -796.5858199322 -9.57E-07 19 Broy./Diag. 0.20E+00 2.5 0.00000526 -796.5858232867 -3.35E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000403 -796.5858281687 -4.88E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000202 -796.5858251406 3.03E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000139 -796.5858243465 7.94E-07 23 Broy./Diag. 0.20E+00 2.4 0.00000108 -796.5858223012 2.05E-06 24 Broy./Diag. 0.20E+00 2.5 0.00000056 -796.5858223098 -8.61E-09 *** SCF run converged in 24 steps *** Electronic density on regular grids: -264.0000000290 -0.0000000290 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000295 Total charge density g-space grids: -0.0000000295 Overlap energy of the core charge distribution: 0.00000030486071 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.52559368358629 Hartree energy: 273.41087563744378 Exchange-correlation energy: -125.04212897436068 Electronic entropic energy: -0.00003531496218 Fermi energy: 0.08085286452805 Total energy: -796.58582230982029 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.055313 -0.055313 2 Au 1 11.081511 -0.081511 3 Au 1 10.956117 0.043883 4 Au 1 11.010336 -0.010336 5 Au 1 11.099429 -0.099429 6 Au 1 10.963183 0.036817 7 Au 1 10.969525 0.030475 8 Au 1 10.948432 0.051568 9 Au 1 10.993323 0.006677 10 Au 1 10.910001 0.089999 11 Au 1 10.974962 0.025038 12 Au 1 10.846362 0.153638 13 Au 1 10.925718 0.074282 14 Au 1 11.012991 -0.012991 15 Au 1 11.083648 -0.083648 16 Au 1 11.091401 -0.091401 17 Au 1 10.966874 0.033126 18 Au 1 10.950801 0.049199 19 Au 1 10.942098 0.057902 20 Au 1 10.929977 0.070023 21 Au 1 11.070703 -0.070703 22 Au 1 11.069954 -0.069954 23 Au 1 11.067628 -0.067628 24 Au 1 11.079713 -0.079713 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.044 -0.044 2 Au 1 11.000 10.984 0.016 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.017 -0.017 7 Au 1 11.000 10.994 0.006 8 Au 1 11.000 10.977 0.023 9 Au 1 11.000 11.002 -0.002 10 Au 1 11.000 10.999 0.001 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.009 -0.009 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.987 0.013 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.585822821215174 -------- Informations at step = 78 ------------ Optimization Method = BFGS Total Energy = -796.5858228212 Real energy change = -0.0003583401 Predicted change in energy = -0.0002539864 Scaling factor = 0.7913998191 Step size = 0.1518613384 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 64.274 Convergence check : Max. step size = 0.1518613384 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0427391443 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0024419004 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0005593629 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 79 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01068057 -796.5858829983 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00505550 -796.5785945472 7.29E-03 3 Broy./Diag. 0.20E+00 2.5 0.00259109 -796.5923815413 -1.38E-02 4 Broy./Diag. 0.20E+00 2.4 0.00274255 -796.5882801948 4.10E-03 5 Broy./Diag. 0.20E+00 2.4 0.00054443 -796.5872360821 1.04E-03 6 Broy./Diag. 0.20E+00 2.5 0.00012198 -796.5853422232 1.89E-03 7 Broy./Diag. 0.20E+00 2.5 0.00008174 -796.5850017367 3.40E-04 8 Broy./Diag. 0.20E+00 2.4 0.00002625 -796.5853063375 -3.05E-04 9 Broy./Diag. 0.20E+00 2.7 0.00001295 -796.5856937164 -3.87E-04 10 Broy./Diag. 0.20E+00 2.7 0.00001477 -796.5857672533 -7.35E-05 11 Broy./Diag. 0.20E+00 2.7 0.00001534 -796.5857147200 5.25E-05 12 Broy./Diag. 0.20E+00 2.6 0.00002408 -796.5857288864 -1.42E-05 13 Broy./Diag. 0.20E+00 2.5 0.00001692 -796.5858633381 -1.34E-04 14 Broy./Diag. 0.20E+00 2.5 0.00000740 -796.5860104344 -1.47E-04 15 Broy./Diag. 0.20E+00 2.5 0.00000774 -796.5860772904 -6.69E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000537 -796.5861285286 -5.12E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000650 -796.5861286785 -1.50E-07 18 Broy./Diag. 0.20E+00 2.4 0.00000279 -796.5861354488 -6.77E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000203 -796.5861388922 -3.44E-06 20 Broy./Diag. 0.20E+00 2.6 0.00000133 -796.5861396538 -7.62E-07 21 Broy./Diag. 0.20E+00 2.6 0.00000099 -796.5861379402 1.71E-06 *** SCF run converged in 21 steps *** Electronic density on regular grids: -264.0000001036 -0.0000001036 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000001040 Total charge density g-space grids: -0.0000001040 Overlap energy of the core charge distribution: 0.00000029792872 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51351563554186 Hartree energy: 273.41861266197651 Exchange-correlation energy: -125.03810464646243 Electronic entropic energy: -0.00003424294404 Fermi energy: 0.08085346091711 Total energy: -796.58613794022722 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.056311 -0.056311 2 Au 1 11.080363 -0.080363 3 Au 1 10.954603 0.045397 4 Au 1 11.009952 -0.009952 5 Au 1 11.094707 -0.094707 6 Au 1 10.959983 0.040017 7 Au 1 10.978941 0.021059 8 Au 1 10.951264 0.048736 9 Au 1 10.992492 0.007508 10 Au 1 10.911708 0.088292 11 Au 1 10.972760 0.027240 12 Au 1 10.847080 0.152920 13 Au 1 10.924824 0.075176 14 Au 1 11.011090 -0.011090 15 Au 1 11.087004 -0.087004 16 Au 1 11.089550 -0.089550 17 Au 1 10.966342 0.033658 18 Au 1 10.950257 0.049743 19 Au 1 10.942517 0.057483 20 Au 1 10.930186 0.069814 21 Au 1 11.070734 -0.070734 22 Au 1 11.070119 -0.070119 23 Au 1 11.067457 -0.067457 24 Au 1 11.079754 -0.079754 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.045 -0.045 2 Au 1 11.000 10.984 0.016 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.015 -0.015 7 Au 1 11.000 10.996 0.004 8 Au 1 11.000 10.975 0.025 9 Au 1 11.000 11.001 -0.001 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.986 0.014 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.009 -0.009 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.586135932480261 -------- Informations at step = 79 ------------ Optimization Method = BFGS Total Energy = -796.5861359325 Real energy change = -0.0003131113 Predicted change in energy = -0.0002210134 Scaling factor = 0.7913998191 Step size = 0.1527877338 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 57.707 Convergence check : Max. step size = 0.1527877338 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0436625550 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0020821396 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0005598986 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 80 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00738000 -796.5872914555 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00146857 -796.6022584848 -1.50E-02 3 Broy./Diag. 0.20E+00 2.5 0.00078891 -796.5917904203 1.05E-02 4 Broy./Diag. 0.20E+00 2.6 0.00055060 -796.5874066505 4.38E-03 5 Broy./Diag. 0.20E+00 2.7 0.00038732 -796.5848398756 2.57E-03 6 Broy./Diag. 0.20E+00 2.7 0.00003383 -796.5857483618 -9.08E-04 7 Broy./Diag. 0.20E+00 2.7 0.00003991 -796.5863147527 -5.66E-04 8 Broy./Diag. 0.20E+00 2.8 0.00003763 -796.5866674646 -3.53E-04 9 Broy./Diag. 0.20E+00 2.7 0.00002339 -796.5867159531 -4.85E-05 10 Broy./Diag. 0.20E+00 2.8 0.00001448 -796.5866222275 9.37E-05 11 Broy./Diag. 0.20E+00 2.7 0.00001678 -796.5865344101 8.78E-05 12 Broy./Diag. 0.20E+00 2.7 0.00001161 -796.5864932871 4.11E-05 13 Broy./Diag. 0.20E+00 2.7 0.00000496 -796.5864837942 9.49E-06 14 Broy./Diag. 0.20E+00 2.5 0.00000222 -796.5864682881 1.55E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000410 -796.5864494647 1.88E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000335 -796.5864346966 1.48E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000265 -796.5864141880 2.05E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000246 -796.5864059196 8.27E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000228 -796.5863992715 6.65E-06 20 Broy./Diag. 0.20E+00 2.7 0.00000273 -796.5863966141 2.66E-06 21 Broy./Diag. 0.20E+00 2.7 0.00000099 -796.5863961380 4.76E-07 *** SCF run converged in 21 steps *** Electronic density on regular grids: -264.0000001014 -0.0000001014 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000001019 Total charge density g-space grids: -0.0000001019 Overlap energy of the core charge distribution: 0.00000030013853 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50850299168661 Hartree energy: 273.42305110984159 Exchange-correlation energy: -125.03778881632927 Electronic entropic energy: -0.00003407686091 Fermi energy: 0.08092978230585 Total energy: -796.58639613795594 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057433 -0.057433 2 Au 1 11.079500 -0.079500 3 Au 1 10.952811 0.047189 4 Au 1 11.009666 -0.009666 5 Au 1 11.092106 -0.092106 6 Au 1 10.958324 0.041676 7 Au 1 10.983835 0.016165 8 Au 1 10.952346 0.047654 9 Au 1 10.992970 0.007030 10 Au 1 10.914056 0.085944 11 Au 1 10.969418 0.030582 12 Au 1 10.849189 0.150811 13 Au 1 10.923891 0.076109 14 Au 1 11.010284 -0.010284 15 Au 1 11.088983 -0.088983 16 Au 1 11.088947 -0.088947 17 Au 1 10.966188 0.033812 18 Au 1 10.948999 0.051001 19 Au 1 10.942600 0.057400 20 Au 1 10.930368 0.069632 21 Au 1 11.070689 -0.070689 22 Au 1 11.070087 -0.070087 23 Au 1 11.067317 -0.067317 24 Au 1 11.079996 -0.079996 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.045 -0.045 2 Au 1 11.000 10.983 0.017 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.981 0.019 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.015 -0.015 7 Au 1 11.000 10.998 0.002 8 Au 1 11.000 10.973 0.027 9 Au 1 11.000 11.000 0.000 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.030 -0.030 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.010 -0.010 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.586395549083250 -------- Informations at step = 80 ------------ Optimization Method = BFGS Total Energy = -796.5863955491 Real energy change = -0.0002596166 Predicted change in energy = -0.0001925182 Scaling factor = 0.7913998191 Step size = 0.1205316770 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.761 Convergence check : Max. step size = 0.1205316770 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0347202254 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0014040354 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004633330 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 81 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.7 0.00586150 -796.5876447432 -7.97E+02 2 Broy./Diag. 0.20E+00 2.5 0.00404092 -796.6118624845 -2.42E-02 3 Broy./Diag. 0.20E+00 2.6 0.00113481 -796.5912231034 2.06E-02 4 Broy./Diag. 0.20E+00 2.6 0.00130495 -796.5878878626 3.34E-03 5 Broy./Diag. 0.20E+00 2.7 0.00046353 -796.5847382376 3.15E-03 6 Broy./Diag. 0.20E+00 2.7 0.00013143 -796.5864659442 -1.73E-03 7 Broy./Diag. 0.20E+00 2.7 0.00007605 -796.5871482922 -6.82E-04 8 Broy./Diag. 0.20E+00 2.7 0.00008653 -796.5873901179 -2.42E-04 9 Broy./Diag. 0.20E+00 2.7 0.00007502 -796.5872266280 1.63E-04 10 Broy./Diag. 0.20E+00 2.7 0.00004737 -796.5870751854 1.51E-04 11 Broy./Diag. 0.20E+00 2.7 0.00002892 -796.5869893698 8.58E-05 12 Broy./Diag. 0.20E+00 2.5 0.00001888 -796.5869890644 3.05E-07 13 Broy./Diag. 0.20E+00 2.4 0.00000833 -796.5869399406 4.91E-05 14 Broy./Diag. 0.20E+00 2.4 0.00001184 -796.5868657280 7.42E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000889 -796.5866989266 1.67E-04 16 Broy./Diag. 0.20E+00 2.4 0.00001451 -796.5866433268 5.56E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000822 -796.5865969614 4.64E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000815 -796.5865989720 -2.01E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000672 -796.5865992282 -2.56E-07 20 Broy./Diag. 0.20E+00 2.4 0.00000411 -796.5865968813 2.35E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000273 -796.5865914266 5.45E-06 22 Broy./Diag. 0.20E+00 2.5 0.00000091 -796.5865913112 1.15E-07 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999994658 0.0000005342 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000005338 Total charge density g-space grids: 0.0000005338 Overlap energy of the core charge distribution: 0.00000030586908 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50711562367042 Hartree energy: 273.42497624419451 Exchange-correlation energy: -125.03852184231638 Electronic entropic energy: -0.00003399618060 Fermi energy: 0.08101798337722 Total energy: -796.58659131119953 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.057659 -0.057659 2 Au 1 11.078997 -0.078997 3 Au 1 10.952320 0.047680 4 Au 1 11.009873 -0.009873 5 Au 1 11.091206 -0.091206 6 Au 1 10.958183 0.041817 7 Au 1 10.983426 0.016574 8 Au 1 10.952283 0.047717 9 Au 1 10.995575 0.004425 10 Au 1 10.914997 0.085003 11 Au 1 10.966641 0.033359 12 Au 1 10.850524 0.149476 13 Au 1 10.924537 0.075463 14 Au 1 11.010177 -0.010177 15 Au 1 11.089680 -0.089680 16 Au 1 11.088346 -0.088346 17 Au 1 10.966264 0.033736 18 Au 1 10.948533 0.051467 19 Au 1 10.942321 0.057679 20 Au 1 10.930454 0.069546 21 Au 1 11.070748 -0.070748 22 Au 1 11.070089 -0.070089 23 Au 1 11.067197 -0.067197 24 Au 1 11.079972 -0.079972 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.045 -0.045 2 Au 1 11.000 10.983 0.017 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.981 0.019 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.015 -0.015 7 Au 1 11.000 10.998 0.002 8 Au 1 11.000 10.973 0.027 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 11.030 -0.030 12 Au 1 11.000 10.987 0.013 13 Au 1 11.000 10.983 0.017 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.010 -0.010 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.586595185671285 -------- Informations at step = 81 ------------ Optimization Method = BFGS Total Energy = -796.5865951857 Real energy change = -0.0001996366 Predicted change in energy = -0.0001339217 Scaling factor = 0.7913998191 Step size = 0.0656802871 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.751 Convergence check : Max. step size = 0.0656802871 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0200720858 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0015844229 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004667588 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 82 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.01047322 -796.5891724829 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00301674 -796.6145423917 -2.54E-02 3 Broy./Diag. 0.20E+00 2.3 0.00251001 -796.5945889247 2.00E-02 4 Broy./Diag. 0.20E+00 2.4 0.00158115 -796.5875475611 7.04E-03 5 Broy./Diag. 0.20E+00 2.4 0.00065481 -796.5838869854 3.66E-03 6 Broy./Diag. 0.20E+00 2.4 0.00016765 -796.5858381710 -1.95E-03 7 Broy./Diag. 0.20E+00 2.4 0.00008302 -796.5871102913 -1.27E-03 8 Broy./Diag. 0.20E+00 2.4 0.00011818 -796.5875242709 -4.14E-04 9 Broy./Diag. 0.20E+00 2.4 0.00007544 -796.5873098010 2.14E-04 10 Broy./Diag. 0.20E+00 2.5 0.00006392 -796.5872246340 8.52E-05 11 Broy./Diag. 0.20E+00 2.5 0.00004547 -796.5871993896 2.52E-05 12 Broy./Diag. 0.20E+00 2.5 0.00002513 -796.5872395842 -4.02E-05 13 Broy./Diag. 0.20E+00 2.4 0.00000864 -796.5872128993 2.67E-05 14 Broy./Diag. 0.20E+00 2.4 0.00001032 -796.5871833820 2.95E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000848 -796.5870242373 1.59E-04 16 Broy./Diag. 0.20E+00 2.4 0.00000980 -796.5869412533 8.30E-05 17 Broy./Diag. 0.20E+00 2.6 0.00000775 -796.5868725701 6.87E-05 18 Broy./Diag. 0.20E+00 2.7 0.00001026 -796.5868689088 3.66E-06 19 Broy./Diag. 0.20E+00 2.7 0.00000902 -796.5868663680 2.54E-06 20 Broy./Diag. 0.20E+00 2.7 0.00000627 -796.5868652123 1.16E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000380 -796.5868594453 5.77E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000121 -796.5868590099 4.35E-07 23 Broy./Diag. 0.20E+00 2.4 0.00000119 -796.5868578041 1.21E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000067 -796.5868598829 -2.08E-06 *** SCF run converged in 24 steps *** Electronic density on regular grids: -264.0000002591 -0.0000002591 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000002596 Total charge density g-space grids: -0.0000002596 Overlap energy of the core charge distribution: 0.00000031578557 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51047685145778 Hartree energy: 273.42592082464898 Exchange-correlation energy: -125.04309567913765 Electronic entropic energy: -0.00003454941108 Fermi energy: 0.08109446608018 Total energy: -796.58685988291211 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.058385 -0.058385 2 Au 1 11.078361 -0.078361 3 Au 1 10.952085 0.047915 4 Au 1 11.010264 -0.010264 5 Au 1 11.089698 -0.089698 6 Au 1 10.958536 0.041464 7 Au 1 10.980191 0.019809 8 Au 1 10.951848 0.048152 9 Au 1 10.999713 0.000287 10 Au 1 10.915841 0.084159 11 Au 1 10.964302 0.035698 12 Au 1 10.851955 0.148045 13 Au 1 10.924847 0.075153 14 Au 1 11.010380 -0.010380 15 Au 1 11.090236 -0.090236 16 Au 1 11.088570 -0.088570 17 Au 1 10.966457 0.033543 18 Au 1 10.947636 0.052364 19 Au 1 10.942268 0.057732 20 Au 1 10.930384 0.069616 21 Au 1 11.070777 -0.070777 22 Au 1 11.070109 -0.070109 23 Au 1 11.066996 -0.066996 24 Au 1 11.080160 -0.080160 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.046 -0.046 2 Au 1 11.000 10.983 0.017 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.980 0.020 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.014 -0.014 7 Au 1 11.000 10.998 0.002 8 Au 1 11.000 10.974 0.026 9 Au 1 11.000 10.999 0.001 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.988 0.012 13 Au 1 11.000 10.983 0.017 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.011 -0.011 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.586858126836432 -------- Informations at step = 82 ------------ Optimization Method = BFGS Total Energy = -796.5868581268 Real energy change = -0.0002629412 Predicted change in energy = -0.0001762179 Scaling factor = 0.7913998191 Step size = 0.1082337361 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 64.226 Convergence check : Max. step size = 0.1082337361 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0334480627 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0015698752 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0005654416 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 83 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01308533 -796.5896245324 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.00847508 -796.5920975435 -2.47E-03 3 Broy./Diag. 0.20E+00 2.3 0.00071909 -796.6006401377 -8.54E-03 4 Broy./Diag. 0.20E+00 2.3 0.00144422 -796.5884903962 1.21E-02 5 Broy./Diag. 0.20E+00 2.4 0.00047214 -796.5837470400 4.74E-03 6 Broy./Diag. 0.20E+00 2.5 0.00011830 -796.5844472641 -7.00E-04 7 Broy./Diag. 0.20E+00 2.4 0.00010315 -796.5854318747 -9.85E-04 8 Broy./Diag. 0.20E+00 2.4 0.00012536 -796.5863804839 -9.49E-04 9 Broy./Diag. 0.20E+00 2.4 0.00008483 -796.5869275843 -5.47E-04 10 Broy./Diag. 0.20E+00 2.4 0.00005754 -796.5869140667 1.35E-05 11 Broy./Diag. 0.20E+00 2.4 0.00007049 -796.5867844604 1.30E-04 12 Broy./Diag. 0.20E+00 2.5 0.00004499 -796.5868510911 -6.66E-05 13 Broy./Diag. 0.20E+00 2.5 0.00002681 -796.5869847575 -1.34E-04 14 Broy./Diag. 0.20E+00 2.4 0.00001318 -796.5871025317 -1.18E-04 15 Broy./Diag. 0.20E+00 2.4 0.00000909 -796.5871593398 -5.68E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000640 -796.5871842719 -2.49E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000285 -796.5871827213 1.55E-06 18 Broy./Diag. 0.20E+00 2.4 0.00000175 -796.5871801888 2.53E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000122 -796.5871841383 -3.95E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000082 -796.5871947614 -1.06E-05 *** SCF run converged in 20 steps *** Electronic density on regular grids: -263.9999999460 0.0000000540 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000535 Total charge density g-space grids: 0.0000000535 Overlap energy of the core charge distribution: 0.00000031856300 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50916070291981 Hartree energy: 273.43019205687983 Exchange-correlation energy: -125.04638629634312 Electronic entropic energy: -0.00003389710788 Fermi energy: 0.08105128249110 Total energy: -796.58719476143403 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.059192 -0.059192 2 Au 1 11.076917 -0.076917 3 Au 1 10.953408 0.046592 4 Au 1 11.010249 -0.010249 5 Au 1 11.087203 -0.087203 6 Au 1 10.957549 0.042451 7 Au 1 10.977797 0.022203 8 Au 1 10.951947 0.048053 9 Au 1 11.005539 -0.005539 10 Au 1 10.915282 0.084718 11 Au 1 10.960871 0.039129 12 Au 1 10.853085 0.146915 13 Au 1 10.925843 0.074157 14 Au 1 11.010608 -0.010608 15 Au 1 11.092703 -0.092703 16 Au 1 11.087564 -0.087564 17 Au 1 10.966597 0.033403 18 Au 1 10.946897 0.053103 19 Au 1 10.942427 0.057573 20 Au 1 10.930442 0.069558 21 Au 1 11.071014 -0.071014 22 Au 1 11.070323 -0.070323 23 Au 1 11.066573 -0.066573 24 Au 1 11.079969 -0.079969 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.046 -0.046 2 Au 1 11.000 10.985 0.015 3 Au 1 11.000 10.999 0.001 4 Au 1 11.000 10.979 0.021 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.011 -0.011 7 Au 1 11.000 10.997 0.003 8 Au 1 11.000 10.975 0.025 9 Au 1 11.000 10.998 0.002 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 11.031 -0.031 12 Au 1 11.000 10.989 0.011 13 Au 1 11.000 10.983 0.017 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.011 -0.011 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.587202957153750 -------- Informations at step = 83 ------------ Optimization Method = BFGS Total Energy = -796.5872029572 Real energy change = -0.0003448303 Predicted change in energy = -0.0002493542 Scaling factor = 0.7913998191 Step size = 0.2191162466 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 53.425 Convergence check : Max. step size = 0.2191162466 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0618502461 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0021293051 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0006670964 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 84 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01234507 -796.5901778748 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.00972328 -796.5794933332 1.07E-02 3 Broy./Diag. 0.20E+00 2.3 0.00076087 -796.6004345319 -2.09E-02 4 Broy./Diag. 0.20E+00 2.3 0.00139999 -796.5888104208 1.16E-02 5 Broy./Diag. 0.20E+00 2.4 0.00041428 -796.5841610015 4.65E-03 6 Broy./Diag. 0.20E+00 2.4 0.00014022 -796.5834388378 7.22E-04 7 Broy./Diag. 0.20E+00 2.4 0.00015139 -796.5848747935 -1.44E-03 8 Broy./Diag. 0.20E+00 2.4 0.00014407 -796.5862432309 -1.37E-03 9 Broy./Diag. 0.20E+00 2.6 0.00013778 -796.5867070873 -4.64E-04 10 Broy./Diag. 0.20E+00 2.7 0.00010245 -796.5867694309 -6.23E-05 11 Broy./Diag. 0.20E+00 2.7 0.00007472 -796.5867712566 -1.83E-06 12 Broy./Diag. 0.20E+00 2.5 0.00004461 -796.5869707306 -1.99E-04 13 Broy./Diag. 0.20E+00 2.4 0.00002955 -796.5872191613 -2.48E-04 14 Broy./Diag. 0.20E+00 2.4 0.00001571 -796.5873682700 -1.49E-04 15 Broy./Diag. 0.20E+00 2.4 0.00001222 -796.5874370592 -6.88E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000546 -796.5874491924 -1.21E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000328 -796.5874551713 -5.98E-06 18 Broy./Diag. 0.20E+00 2.5 0.00000333 -796.5874599554 -4.78E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000190 -796.5874766300 -1.67E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000153 -796.5874830045 -6.37E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000041 -796.5874896568 -6.65E-06 *** SCF run converged in 21 steps *** Electronic density on regular grids: -263.9999999454 0.0000000546 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000542 Total charge density g-space grids: 0.0000000542 Overlap energy of the core charge distribution: 0.00000032049051 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51551754428590 Hartree energy: 273.43092866830739 Exchange-correlation energy: -125.05377519969167 Electronic entropic energy: -0.00003334393784 Fermi energy: 0.08101411620704 Total energy: -796.58748965682685 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.060620 -0.060620 2 Au 1 11.077130 -0.077130 3 Au 1 10.953767 0.046233 4 Au 1 11.009467 -0.009467 5 Au 1 11.086913 -0.086913 6 Au 1 10.957826 0.042174 7 Au 1 10.973775 0.026225 8 Au 1 10.950673 0.049327 9 Au 1 11.007713 -0.007713 10 Au 1 10.914571 0.085429 11 Au 1 10.960415 0.039585 12 Au 1 10.854232 0.145768 13 Au 1 10.924460 0.075540 14 Au 1 11.011143 -0.011143 15 Au 1 11.094683 -0.094683 16 Au 1 11.088794 -0.088794 17 Au 1 10.967154 0.032846 18 Au 1 10.945471 0.054529 19 Au 1 10.942971 0.057029 20 Au 1 10.930295 0.069705 21 Au 1 11.071136 -0.071136 22 Au 1 11.070364 -0.070364 23 Au 1 11.066254 -0.066254 24 Au 1 11.080170 -0.080170 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.048 -0.048 2 Au 1 11.000 10.985 0.015 3 Au 1 11.000 10.999 0.001 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.994 0.006 6 Au 1 11.000 11.009 -0.009 7 Au 1 11.000 10.995 0.005 8 Au 1 11.000 10.976 0.024 9 Au 1 11.000 10.998 0.002 10 Au 1 11.000 10.996 0.004 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.017 -0.017 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.587487852521122 -------- Informations at step = 84 ------------ Optimization Method = BFGS Total Energy = -796.5874878525 Real energy change = -0.0002848954 Predicted change in energy = -0.0002236959 Scaling factor = 0.7913998191 Step size = 0.1616198546 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 56.536 Convergence check : Max. step size = 0.1616198546 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0528828888 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0023697621 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0006026316 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 85 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.02141771 -796.5885294623 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.02446975 -796.5272557878 6.13E-02 3 Broy./Diag. 0.20E+00 2.3 0.00247285 -796.5992767542 -7.20E-02 4 Broy./Diag. 0.20E+00 2.3 0.00279261 -796.5882772523 1.10E-02 5 Broy./Diag. 0.20E+00 2.4 0.00063694 -796.5874440978 8.33E-04 6 Broy./Diag. 0.20E+00 2.4 0.00022142 -796.5845486011 2.90E-03 7 Broy./Diag. 0.20E+00 2.4 0.00012214 -796.5833599117 1.19E-03 8 Broy./Diag. 0.20E+00 2.4 0.00008292 -796.5842267707 -8.67E-04 9 Broy./Diag. 0.20E+00 2.4 0.00011208 -796.5853390181 -1.11E-03 10 Broy./Diag. 0.20E+00 2.4 0.00011651 -796.5860665351 -7.28E-04 11 Broy./Diag. 0.20E+00 2.4 0.00012382 -796.5862444492 -1.78E-04 12 Broy./Diag. 0.20E+00 2.4 0.00005225 -796.5868639790 -6.20E-04 13 Broy./Diag. 0.20E+00 2.4 0.00004429 -796.5871738316 -3.10E-04 14 Broy./Diag. 0.20E+00 2.4 0.00001598 -796.5875790550 -4.05E-04 15 Broy./Diag. 0.20E+00 2.4 0.00001583 -796.5876954511 -1.16E-04 16 Broy./Diag. 0.20E+00 2.5 0.00000725 -796.5877955716 -1.00E-04 17 Broy./Diag. 0.20E+00 2.4 0.00000701 -796.5877743668 2.12E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000301 -796.5877174245 5.69E-05 19 Broy./Diag. 0.20E+00 2.4 0.00000357 -796.5877011144 1.63E-05 20 Broy./Diag. 0.20E+00 2.5 0.00000337 -796.5877086017 -7.49E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000345 -796.5877099479 -1.35E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000285 -796.5877158372 -5.89E-06 23 Broy./Diag. 0.20E+00 2.4 0.00000338 -796.5877130672 2.77E-06 24 Broy./Diag. 0.20E+00 2.4 0.00000182 -796.5877130994 -3.23E-08 25 Broy./Diag. 0.20E+00 2.4 0.00000091 -796.5877163998 -3.30E-06 *** SCF run converged in 25 steps *** Electronic density on regular grids: -263.9999996607 0.0000003393 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000003389 Total charge density g-space grids: 0.0000003389 Overlap energy of the core charge distribution: 0.00000030447926 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51075685493441 Hartree energy: 273.43649216174333 Exchange-correlation energy: -125.05480642430574 Electronic entropic energy: -0.00003165033611 Fermi energy: 0.08059886481873 Total energy: -796.58771639983706 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.062441 -0.062441 2 Au 1 11.075043 -0.075043 3 Au 1 10.954817 0.045183 4 Au 1 11.008015 -0.008015 5 Au 1 11.085250 -0.085250 6 Au 1 10.956602 0.043398 7 Au 1 10.975148 0.024852 8 Au 1 10.953016 0.046984 9 Au 1 11.008865 -0.008865 10 Au 1 10.914860 0.085140 11 Au 1 10.958056 0.041944 12 Au 1 10.854042 0.145958 13 Au 1 10.923461 0.076539 14 Au 1 11.011294 -0.011294 15 Au 1 11.097304 -0.097304 16 Au 1 11.087512 -0.087512 17 Au 1 10.966390 0.033610 18 Au 1 10.945859 0.054141 19 Au 1 10.943554 0.056446 20 Au 1 10.930683 0.069317 21 Au 1 11.071162 -0.071162 22 Au 1 11.070798 -0.070798 23 Au 1 11.065918 -0.065918 24 Au 1 11.079909 -0.079909 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.987 0.013 3 Au 1 11.000 11.000 0.000 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.994 0.006 6 Au 1 11.000 11.006 -0.006 7 Au 1 11.000 10.994 0.006 8 Au 1 11.000 10.977 0.023 9 Au 1 11.000 10.997 0.003 10 Au 1 11.000 10.996 0.004 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.587714279104830 -------- Informations at step = 85 ------------ Optimization Method = BFGS Total Energy = -796.5877142791 Real energy change = -0.0002264266 Predicted change in energy = -0.0002151773 Scaling factor = 0.7913998191 Step size = 0.1579913186 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 65.453 Convergence check : Max. step size = 0.1579913186 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0472309195 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0012378868 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004986910 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 86 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01013313 -796.5872781009 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00171041 -796.5729722141 1.43E-02 3 Broy./Diag. 0.20E+00 2.3 0.00109222 -796.5850299644 -1.21E-02 4 Broy./Diag. 0.20E+00 2.3 0.00079125 -796.5857863146 -7.56E-04 5 Broy./Diag. 0.20E+00 2.4 0.00040449 -796.5873053840 -1.52E-03 6 Broy./Diag. 0.20E+00 2.5 0.00005107 -796.5866730098 6.32E-04 7 Broy./Diag. 0.20E+00 2.5 0.00004613 -796.5870184778 -3.45E-04 8 Broy./Diag. 0.20E+00 2.4 0.00007040 -796.5872091609 -1.91E-04 9 Broy./Diag. 0.20E+00 2.4 0.00005569 -796.5872890097 -7.98E-05 10 Broy./Diag. 0.20E+00 2.4 0.00003823 -796.5874231981 -1.34E-04 11 Broy./Diag. 0.20E+00 2.4 0.00005812 -796.5875026464 -7.94E-05 12 Broy./Diag. 0.20E+00 2.5 0.00004420 -796.5876481802 -1.46E-04 13 Broy./Diag. 0.20E+00 2.4 0.00001680 -796.5877982053 -1.50E-04 14 Broy./Diag. 0.20E+00 2.4 0.00001248 -796.5878700989 -7.19E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000521 -796.5879290690 -5.90E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000329 -796.5879371904 -8.12E-06 17 Broy./Diag. 0.20E+00 2.6 0.00000313 -796.5879506121 -1.34E-05 18 Broy./Diag. 0.20E+00 2.7 0.00000443 -796.5879566075 -6.00E-06 19 Broy./Diag. 0.20E+00 2.7 0.00000318 -796.5879532307 3.38E-06 20 Broy./Diag. 0.20E+00 2.7 0.00000152 -796.5879466458 6.58E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000121 -796.5879434581 3.19E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000035 -796.5879410085 2.45E-06 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999999182 0.0000000818 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000813 Total charge density g-space grids: 0.0000000813 Overlap energy of the core charge distribution: 0.00000030090479 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51474548174218 Hartree energy: 273.43354180875042 Exchange-correlation energy: -125.05607026397116 Electronic entropic energy: -0.00003068958344 Fermi energy: 0.08062859510069 Total energy: -796.58794100854357 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.062477 -0.062477 2 Au 1 11.076159 -0.076159 3 Au 1 10.953709 0.046291 4 Au 1 11.009594 -0.009594 5 Au 1 11.089736 -0.089736 6 Au 1 10.956287 0.043713 7 Au 1 10.973420 0.026580 8 Au 1 10.953190 0.046810 9 Au 1 11.003647 -0.003647 10 Au 1 10.913122 0.086878 11 Au 1 10.961567 0.038433 12 Au 1 10.853376 0.146624 13 Au 1 10.920755 0.079245 14 Au 1 11.010936 -0.010936 15 Au 1 11.098850 -0.098850 16 Au 1 11.088400 -0.088400 17 Au 1 10.966868 0.033132 18 Au 1 10.945316 0.054684 19 Au 1 10.943768 0.056232 20 Au 1 10.930931 0.069069 21 Au 1 11.071252 -0.071252 22 Au 1 11.070643 -0.070643 23 Au 1 11.066004 -0.066004 24 Au 1 11.079994 -0.079994 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.987 0.013 3 Au 1 11.000 10.999 0.001 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.994 0.006 6 Au 1 11.000 11.007 -0.007 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.978 0.022 9 Au 1 11.000 10.997 0.003 10 Au 1 11.000 10.996 0.004 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.587941521508242 -------- Informations at step = 86 ------------ Optimization Method = BFGS Total Energy = -796.5879415215 Real energy change = -0.0002272424 Predicted change in energy = -0.0001921567 Scaling factor = 0.7913998191 Step size = 0.0956908919 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.166 Convergence check : Max. step size = 0.0956908919 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0254831326 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0013444307 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004708025 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 87 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.4 0.00375456 -796.5866448377 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00301733 -796.5658369482 2.08E-02 3 Broy./Diag. 0.20E+00 2.3 0.00056325 -796.5821016846 -1.63E-02 4 Broy./Diag. 0.20E+00 2.5 0.00097761 -796.5857030794 -3.60E-03 5 Broy./Diag. 0.20E+00 2.7 0.00013787 -796.5894293600 -3.73E-03 6 Broy./Diag. 0.20E+00 2.7 0.00006244 -796.5883270333 1.10E-03 7 Broy./Diag. 0.20E+00 2.7 0.00006895 -796.5877139371 6.13E-04 8 Broy./Diag. 0.20E+00 2.7 0.00006061 -796.5875301584 1.84E-04 9 Broy./Diag. 0.20E+00 2.7 0.00004307 -796.5876008831 -7.07E-05 10 Broy./Diag. 0.20E+00 2.5 0.00002125 -796.5877144657 -1.14E-04 11 Broy./Diag. 0.20E+00 2.4 0.00001544 -796.5878097846 -9.53E-05 12 Broy./Diag. 0.20E+00 2.4 0.00000842 -796.5878875282 -7.77E-05 13 Broy./Diag. 0.20E+00 2.4 0.00000958 -796.5879361183 -4.86E-05 14 Broy./Diag. 0.20E+00 2.4 0.00000924 -796.5879741397 -3.80E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000771 -796.5880221925 -4.81E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000352 -796.5880474619 -2.53E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000208 -796.5880742778 -2.68E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000429 -796.5880828624 -8.58E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000446 -796.5880846631 -1.80E-06 20 Broy./Diag. 0.20E+00 2.4 0.00000290 -796.5880820640 2.60E-06 21 Broy./Diag. 0.20E+00 2.4 0.00000126 -796.5880831246 -1.06E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000036 -796.5880836948 -5.70E-07 *** SCF run converged in 22 steps *** Electronic density on regular grids: -264.0000000319 -0.0000000319 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000324 Total charge density g-space grids: -0.0000000324 Overlap energy of the core charge distribution: 0.00000029523378 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51373961444278 Hartree energy: 273.43231168981549 Exchange-correlation energy: -125.05397681731510 Electronic entropic energy: -0.00003083059852 Fermi energy: 0.08050145626094 Total energy: -796.58808369479345 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063085 -0.063085 2 Au 1 11.075180 -0.075180 3 Au 1 10.952949 0.047051 4 Au 1 11.010564 -0.010564 5 Au 1 11.091017 -0.091017 6 Au 1 10.956527 0.043473 7 Au 1 10.973276 0.026724 8 Au 1 10.954415 0.045585 9 Au 1 11.001692 -0.001692 10 Au 1 10.913800 0.086200 11 Au 1 10.961214 0.038786 12 Au 1 10.853050 0.146950 13 Au 1 10.919838 0.080162 14 Au 1 11.011386 -0.011386 15 Au 1 11.098770 -0.098770 16 Au 1 11.088348 -0.088348 17 Au 1 10.966421 0.033579 18 Au 1 10.945292 0.054708 19 Au 1 10.943855 0.056145 20 Au 1 10.931352 0.068648 21 Au 1 11.071149 -0.071149 22 Au 1 11.070619 -0.070619 23 Au 1 11.066122 -0.066122 24 Au 1 11.080079 -0.080079 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.987 0.013 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.994 0.006 6 Au 1 11.000 11.008 -0.008 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.979 0.021 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.996 0.004 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.017 -0.017 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.986 0.014 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.588085168120529 -------- Informations at step = 87 ------------ Optimization Method = BFGS Total Energy = -796.5880851681 Real energy change = -0.0001436466 Predicted change in energy = -0.0001015179 Scaling factor = 0.7913998191 Step size = 0.0482732750 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.999 Convergence check : Max. step size = 0.0482732750 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0135989718 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0015384901 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003910648 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 88 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00403490 -796.5870245380 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.00367544 -796.5692991307 1.77E-02 3 Broy./Diag. 0.20E+00 2.3 0.00032222 -796.5834565136 -1.42E-02 4 Broy./Diag. 0.20E+00 2.4 0.00048656 -796.5859182437 -2.46E-03 5 Broy./Diag. 0.20E+00 2.4 0.00016280 -796.5890693037 -3.15E-03 6 Broy./Diag. 0.20E+00 2.4 0.00005136 -796.5884457915 6.24E-04 7 Broy./Diag. 0.20E+00 2.4 0.00003320 -796.5878333969 6.12E-04 8 Broy./Diag. 0.20E+00 2.4 0.00001821 -796.5876536634 1.80E-04 9 Broy./Diag. 0.20E+00 2.4 0.00001473 -796.5877999227 -1.46E-04 10 Broy./Diag. 0.20E+00 2.4 0.00001237 -796.5879228469 -1.23E-04 11 Broy./Diag. 0.20E+00 2.4 0.00002105 -796.5879778725 -5.50E-05 12 Broy./Diag. 0.20E+00 2.4 0.00001175 -796.5881029362 -1.25E-04 13 Broy./Diag. 0.20E+00 2.5 0.00000794 -796.5881518297 -4.89E-05 14 Broy./Diag. 0.20E+00 2.4 0.00000777 -796.5881764224 -2.46E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000582 -796.5882062436 -2.98E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000329 -796.5882265447 -2.03E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000182 -796.5882404889 -1.39E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000169 -796.5882451433 -4.65E-06 19 Broy./Diag. 0.20E+00 2.5 0.00000069 -796.5882504348 -5.29E-06 *** SCF run converged in 19 steps *** Electronic density on regular grids: -264.0000003138 -0.0000003138 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000003143 Total charge density g-space grids: -0.0000003143 Overlap energy of the core charge distribution: 0.00000029097996 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51189003316307 Hartree energy: 273.43182161915610 Exchange-correlation energy: -125.05180449181381 Electronic entropic energy: -0.00003023991370 Fermi energy: 0.08033826511617 Total energy: -796.58825043483978 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063489 -0.063489 2 Au 1 11.074021 -0.074021 3 Au 1 10.952671 0.047329 4 Au 1 11.009923 -0.009923 5 Au 1 11.091315 -0.091315 6 Au 1 10.958138 0.041862 7 Au 1 10.972792 0.027208 8 Au 1 10.956172 0.043828 9 Au 1 11.001685 -0.001685 10 Au 1 10.913794 0.086206 11 Au 1 10.960372 0.039628 12 Au 1 10.852474 0.147526 13 Au 1 10.918961 0.081039 14 Au 1 11.011251 -0.011251 15 Au 1 11.100340 -0.100340 16 Au 1 11.087657 -0.087657 17 Au 1 10.966229 0.033771 18 Au 1 10.945002 0.054998 19 Au 1 10.943730 0.056270 20 Au 1 10.932081 0.067919 21 Au 1 11.071146 -0.071146 22 Au 1 11.070503 -0.070503 23 Au 1 11.066219 -0.066219 24 Au 1 11.080034 -0.080034 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.988 0.012 3 Au 1 11.000 10.998 0.002 4 Au 1 11.000 10.977 0.023 5 Au 1 11.000 10.994 0.006 6 Au 1 11.000 11.008 -0.008 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.980 0.020 9 Au 1 11.000 10.995 0.005 10 Au 1 11.000 10.996 0.004 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.588251648891287 -------- Informations at step = 88 ------------ Optimization Method = BFGS Total Energy = -796.5882516489 Real energy change = -0.0001664808 Predicted change in energy = -0.0001169459 Scaling factor = 0.7913998191 Step size = 0.0809249852 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 51.389 Convergence check : Max. step size = 0.0809249852 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0213980789 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0013399204 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003625994 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 89 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00802904 -796.5886284448 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00503634 -796.5794908050 9.14E-03 3 Broy./Diag. 0.20E+00 2.3 0.00121298 -796.5908595001 -1.14E-02 4 Broy./Diag. 0.20E+00 2.4 0.00181664 -796.5863872429 4.47E-03 5 Broy./Diag. 0.20E+00 2.4 0.00056520 -796.5858736420 5.14E-04 6 Broy./Diag. 0.20E+00 2.4 0.00013934 -796.5868227089 -9.49E-04 7 Broy./Diag. 0.20E+00 2.4 0.00010086 -796.5875030426 -6.80E-04 8 Broy./Diag. 0.20E+00 2.5 0.00008237 -796.5879225581 -4.20E-04 9 Broy./Diag. 0.20E+00 2.5 0.00006273 -796.5880026631 -8.01E-05 10 Broy./Diag. 0.20E+00 2.4 0.00006481 -796.5880156893 -1.30E-05 11 Broy./Diag. 0.20E+00 2.4 0.00004118 -796.5881094054 -9.37E-05 12 Broy./Diag. 0.20E+00 2.4 0.00002449 -796.5882291607 -1.20E-04 13 Broy./Diag. 0.20E+00 2.4 0.00001520 -796.5883136995 -8.45E-05 14 Broy./Diag. 0.20E+00 2.4 0.00001066 -796.5883574744 -4.38E-05 15 Broy./Diag. 0.20E+00 2.4 0.00000476 -796.5883825926 -2.51E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000285 -796.5883860442 -3.45E-06 17 Broy./Diag. 0.20E+00 2.4 0.00000210 -796.5883903793 -4.34E-06 18 Broy./Diag. 0.20E+00 2.5 0.00000198 -796.5883971094 -6.73E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000110 -796.5884077907 -1.07E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000063 -796.5884107855 -2.99E-06 *** SCF run converged in 20 steps *** Electronic density on regular grids: -263.9999999586 0.0000000414 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000409 Total charge density g-space grids: 0.0000000409 Overlap energy of the core charge distribution: 0.00000029187016 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51140401332430 Hartree energy: 273.43307940494338 Exchange-correlation energy: -125.05273701451553 Electronic entropic energy: -0.00002983480492 Fermi energy: 0.08019320162038 Total energy: -796.58841078550665 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064285 -0.064285 2 Au 1 11.074067 -0.074067 3 Au 1 10.951830 0.048170 4 Au 1 11.007346 -0.007346 5 Au 1 11.089842 -0.089842 6 Au 1 10.960650 0.039350 7 Au 1 10.973042 0.026958 8 Au 1 10.957785 0.042215 9 Au 1 11.001469 -0.001469 10 Au 1 10.915009 0.084991 11 Au 1 10.959342 0.040658 12 Au 1 10.851380 0.148620 13 Au 1 10.918768 0.081232 14 Au 1 11.011326 -0.011326 15 Au 1 11.101296 -0.101296 16 Au 1 11.087482 -0.087482 17 Au 1 10.965930 0.034070 18 Au 1 10.944769 0.055231 19 Au 1 10.943668 0.056332 20 Au 1 10.932771 0.067229 21 Au 1 11.071058 -0.071058 22 Au 1 11.070473 -0.070473 23 Au 1 11.066368 -0.066368 24 Au 1 11.080042 -0.080042 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.989 0.011 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.976 0.024 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.008 -0.008 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.981 0.019 9 Au 1 11.000 10.994 0.006 10 Au 1 11.000 10.996 0.004 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.990 0.010 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.990 0.010 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.588414053206634 -------- Informations at step = 89 ------------ Optimization Method = BFGS Total Energy = -796.5884140532 Real energy change = -0.0001624043 Predicted change in energy = -0.0001123799 Scaling factor = 0.7913998191 Step size = 0.1016241566 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 53.725 Convergence check : Max. step size = 0.1016241566 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0242622122 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0013618825 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003850222 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 90 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00940102 -796.5894383975 -7.97E+02 2 Broy./Diag. 0.20E+00 2.4 0.00350934 -796.5956381822 -6.20E-03 3 Broy./Diag. 0.20E+00 2.6 0.00227712 -796.5945099661 1.13E-03 4 Broy./Diag. 0.20E+00 2.8 0.00152478 -796.5880833929 6.43E-03 5 Broy./Diag. 0.20E+00 2.7 0.00033488 -796.5867997645 1.28E-03 6 Broy./Diag. 0.20E+00 2.8 0.00005603 -796.5875459702 -7.46E-04 7 Broy./Diag. 0.20E+00 2.7 0.00004836 -796.5882465987 -7.01E-04 8 Broy./Diag. 0.20E+00 2.4 0.00002720 -796.5885968297 -3.50E-04 9 Broy./Diag. 0.20E+00 2.4 0.00001905 -796.5886099715 -1.31E-05 10 Broy./Diag. 0.20E+00 2.4 0.00002107 -796.5885583193 5.17E-05 11 Broy./Diag. 0.20E+00 2.5 0.00001269 -796.5885479656 1.04E-05 12 Broy./Diag. 0.20E+00 2.5 0.00000974 -796.5885744142 -2.64E-05 13 Broy./Diag. 0.20E+00 2.4 0.00000642 -796.5885949135 -2.05E-05 14 Broy./Diag. 0.20E+00 2.4 0.00000367 -796.5886043375 -9.42E-06 15 Broy./Diag. 0.20E+00 2.4 0.00000313 -796.5886039527 3.85E-07 16 Broy./Diag. 0.20E+00 2.6 0.00000157 -796.5886008641 3.09E-06 17 Broy./Diag. 0.20E+00 2.7 0.00000107 -796.5885993229 1.54E-06 18 Broy./Diag. 0.20E+00 2.7 0.00000046 -796.5885992840 3.89E-08 *** SCF run converged in 18 steps *** Electronic density on regular grids: -263.9999999863 0.0000000137 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000132 Total charge density g-space grids: 0.0000000132 Overlap energy of the core charge distribution: 0.00000029233248 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51025994785283 Hartree energy: 273.43562953204713 Exchange-correlation energy: -125.05433260028802 Electronic entropic energy: -0.00002880961872 Fermi energy: 0.08004819189334 Total energy: -796.58859928399329 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065058 -0.065058 2 Au 1 11.074683 -0.074683 3 Au 1 10.951218 0.048782 4 Au 1 11.002873 -0.002873 5 Au 1 11.086895 -0.086895 6 Au 1 10.963206 0.036794 7 Au 1 10.974274 0.025726 8 Au 1 10.959873 0.040127 9 Au 1 11.002113 -0.002113 10 Au 1 10.916251 0.083749 11 Au 1 10.958871 0.041129 12 Au 1 10.849649 0.150351 13 Au 1 10.918886 0.081114 14 Au 1 11.010544 -0.010544 15 Au 1 11.103216 -0.103216 16 Au 1 11.087086 -0.087086 17 Au 1 10.965922 0.034078 18 Au 1 10.944552 0.055448 19 Au 1 10.943701 0.056299 20 Au 1 10.933277 0.066723 21 Au 1 11.071045 -0.071045 22 Au 1 11.070347 -0.070347 23 Au 1 11.066540 -0.066540 24 Au 1 11.079919 -0.079919 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.990 0.010 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.976 0.024 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.006 -0.006 7 Au 1 11.000 10.993 0.007 8 Au 1 11.000 10.982 0.018 9 Au 1 11.000 10.994 0.006 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 11.034 -0.034 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.588598169701754 -------- Informations at step = 90 ------------ Optimization Method = BFGS Total Energy = -796.5885981697 Real energy change = -0.0001841165 Predicted change in energy = -0.0001231243 Scaling factor = 0.7913998191 Step size = 0.1367512727 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 50.999 Convergence check : Max. step size = 0.1367512727 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0330819029 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0012328877 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004083528 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 91 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01356381 -796.5907887941 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00607246 -796.6078407893 -1.71E-02 3 Broy./Diag. 0.20E+00 2.4 0.00513700 -796.5989465703 8.89E-03 4 Broy./Diag. 0.20E+00 2.4 0.00160390 -796.5878594146 1.11E-02 5 Broy./Diag. 0.20E+00 2.4 0.00057735 -796.5866672458 1.19E-03 6 Broy./Diag. 0.20E+00 2.4 0.00012483 -796.5874892482 -8.22E-04 7 Broy./Diag. 0.20E+00 2.4 0.00005428 -796.5887037327 -1.21E-03 8 Broy./Diag. 0.20E+00 2.5 0.00004389 -796.5890897617 -3.86E-04 9 Broy./Diag. 0.20E+00 2.5 0.00001794 -796.5890511480 3.86E-05 10 Broy./Diag. 0.20E+00 2.5 0.00001917 -796.5889350004 1.16E-04 11 Broy./Diag. 0.20E+00 2.5 0.00001022 -796.5888845154 5.05E-05 12 Broy./Diag. 0.20E+00 2.4 0.00000753 -796.5889092739 -2.48E-05 13 Broy./Diag. 0.20E+00 2.4 0.00000492 -796.5889329118 -2.36E-05 14 Broy./Diag. 0.20E+00 2.4 0.00000543 -796.5889330991 -1.87E-07 15 Broy./Diag. 0.20E+00 2.4 0.00000405 -796.5888865413 4.66E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000318 -796.5888322047 5.43E-05 17 Broy./Diag. 0.20E+00 2.5 0.00000328 -796.5888026700 2.95E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000300 -796.5887964176 6.25E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000247 -796.5887965676 -1.50E-07 20 Broy./Diag. 0.20E+00 2.4 0.00000171 -796.5887971993 -6.32E-07 21 Broy./Diag. 0.20E+00 2.4 0.00000170 -796.5887918560 5.34E-06 22 Broy./Diag. 0.20E+00 2.6 0.00000068 -796.5887883716 3.48E-06 *** SCF run converged in 22 steps *** Electronic density on regular grids: -264.0000000014 -0.0000000014 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000019 Total charge density g-space grids: -0.0000000019 Overlap energy of the core charge distribution: 0.00000029337617 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50983849850149 Hartree energy: 273.43944933518350 Exchange-correlation energy: -125.05792128880353 Electronic entropic energy: -0.00002756341669 Fermi energy: 0.07993404484178 Total energy: -796.58878837156271 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.066330 -0.066330 2 Au 1 11.077106 -0.077106 3 Au 1 10.950335 0.049665 4 Au 1 10.996005 0.003995 5 Au 1 11.082570 -0.082570 6 Au 1 10.966691 0.033309 7 Au 1 10.975312 0.024688 8 Au 1 10.961349 0.038651 9 Au 1 11.003061 -0.003061 10 Au 1 10.918610 0.081390 11 Au 1 10.957879 0.042121 12 Au 1 10.848033 0.151967 13 Au 1 10.918839 0.081161 14 Au 1 11.010123 -0.010123 15 Au 1 11.104972 -0.104972 16 Au 1 11.087242 -0.087242 17 Au 1 10.965766 0.034234 18 Au 1 10.944175 0.055825 19 Au 1 10.944051 0.055949 20 Au 1 10.933833 0.066167 21 Au 1 11.071031 -0.071031 22 Au 1 11.070290 -0.070290 23 Au 1 11.066655 -0.066655 24 Au 1 11.079743 -0.079743 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.976 0.024 5 Au 1 11.000 10.991 0.009 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.991 0.009 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.995 0.005 10 Au 1 11.000 10.997 0.003 11 Au 1 11.000 11.034 -0.034 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.013 -0.013 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.001 -0.001 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.588791626055468 -------- Informations at step = 91 ------------ Optimization Method = BFGS Total Energy = -796.5887916261 Real energy change = -0.0001934564 Predicted change in energy = -0.0001476738 Scaling factor = 0.7913998191 Step size = 0.1772130783 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 58.512 Convergence check : Max. step size = 0.1772130783 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0420612932 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0014872480 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0004040674 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 92 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00866842 -796.5896118110 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00788221 -796.6179347563 -2.83E-02 3 Broy./Diag. 0.20E+00 2.4 0.00183560 -796.5922773270 2.57E-02 4 Broy./Diag. 0.20E+00 2.3 0.00202331 -796.5921521192 1.25E-04 5 Broy./Diag. 0.20E+00 2.6 0.00036463 -796.5899229685 2.23E-03 6 Broy./Diag. 0.20E+00 2.7 0.00015630 -796.5904999483 -5.77E-04 7 Broy./Diag. 0.20E+00 2.7 0.00015000 -796.5905792839 -7.93E-05 8 Broy./Diag. 0.20E+00 2.6 0.00013535 -796.5903204032 2.59E-04 9 Broy./Diag. 0.20E+00 2.4 0.00010276 -796.5898172973 5.03E-04 10 Broy./Diag. 0.20E+00 2.4 0.00009013 -796.5895650107 2.52E-04 11 Broy./Diag. 0.20E+00 2.4 0.00006552 -796.5894248604 1.40E-04 12 Broy./Diag. 0.20E+00 2.4 0.00005578 -796.5893152755 1.10E-04 13 Broy./Diag. 0.20E+00 2.4 0.00001985 -796.5891158878 1.99E-04 14 Broy./Diag. 0.20E+00 2.4 0.00002022 -796.5890331326 8.28E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000938 -796.5889283779 1.05E-04 16 Broy./Diag. 0.20E+00 2.4 0.00001070 -796.5888909458 3.74E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000645 -796.5888729757 1.80E-05 18 Broy./Diag. 0.20E+00 2.4 0.00000476 -796.5888832271 -1.03E-05 19 Broy./Diag. 0.20E+00 2.4 0.00000340 -796.5888960017 -1.28E-05 20 Broy./Diag. 0.20E+00 2.4 0.00000136 -796.5889032362 -7.23E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000109 -796.5889030338 2.02E-07 22 Broy./Diag. 0.20E+00 2.5 0.00000058 -796.5889034924 -4.59E-07 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999998444 0.0000001556 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000001551 Total charge density g-space grids: 0.0000001551 Overlap energy of the core charge distribution: 0.00000029408749 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50927299957760 Hartree energy: 273.44040700539023 Exchange-correlation energy: -125.05842907846076 Electronic entropic energy: -0.00002706661792 Fermi energy: 0.07998898869580 Total energy: -796.58890349236890 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.066472 -0.066472 2 Au 1 11.078404 -0.078404 3 Au 1 10.950105 0.049895 4 Au 1 10.992644 0.007356 5 Au 1 11.080487 -0.080487 6 Au 1 10.968103 0.031897 7 Au 1 10.975937 0.024063 8 Au 1 10.961796 0.038204 9 Au 1 11.004094 -0.004094 10 Au 1 10.920139 0.079861 11 Au 1 10.957295 0.042705 12 Au 1 10.848228 0.151772 13 Au 1 10.918643 0.081357 14 Au 1 11.009586 -0.009586 15 Au 1 11.105419 -0.105419 16 Au 1 11.087165 -0.087165 17 Au 1 10.965812 0.034188 18 Au 1 10.944057 0.055943 19 Au 1 10.944297 0.055703 20 Au 1 10.933753 0.066247 21 Au 1 11.071075 -0.071075 22 Au 1 11.070178 -0.070178 23 Au 1 11.066663 -0.066663 24 Au 1 11.079648 -0.079648 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.993 0.007 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.976 0.024 5 Au 1 11.000 10.991 0.009 6 Au 1 11.000 11.003 -0.003 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.034 -0.034 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.013 -0.013 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.588911098518793 -------- Informations at step = 92 ------------ Optimization Method = BFGS Total Energy = -796.5889110985 Real energy change = -0.0001194725 Predicted change in energy = -0.0000833079 Scaling factor = 0.7913998191 Step size = 0.0703796324 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 59.185 Convergence check : Max. step size = 0.0703796324 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0172905136 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0011864619 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0003296986 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 93 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00974027 -796.5894134073 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00868307 -796.6144723931 -2.51E-02 3 Broy./Diag. 0.20E+00 2.4 0.00168158 -796.5892997089 2.52E-02 4 Broy./Diag. 0.20E+00 2.4 0.00200784 -796.5911482330 -1.85E-03 5 Broy./Diag. 0.20E+00 2.4 0.00038298 -796.5901086265 1.04E-03 6 Broy./Diag. 0.20E+00 2.4 0.00018453 -796.5910120139 -9.03E-04 7 Broy./Diag. 0.20E+00 2.4 0.00017919 -796.5909279159 8.41E-05 8 Broy./Diag. 0.20E+00 2.5 0.00015573 -796.5904496059 4.78E-04 9 Broy./Diag. 0.20E+00 2.5 0.00011866 -796.5898733712 5.76E-04 10 Broy./Diag. 0.20E+00 2.5 0.00010345 -796.5896479543 2.25E-04 11 Broy./Diag. 0.20E+00 2.5 0.00006830 -796.5895520668 9.59E-05 12 Broy./Diag. 0.20E+00 2.5 0.00005604 -796.5894578221 9.42E-05 13 Broy./Diag. 0.20E+00 2.7 0.00002194 -796.5892346765 2.23E-04 14 Broy./Diag. 0.20E+00 2.7 0.00002407 -796.5891212175 1.13E-04 15 Broy./Diag. 0.20E+00 2.7 0.00000903 -796.5890103197 1.11E-04 16 Broy./Diag. 0.20E+00 2.7 0.00000981 -796.5889854290 2.49E-05 17 Broy./Diag. 0.20E+00 2.7 0.00000733 -796.5889770623 8.37E-06 18 Broy./Diag. 0.20E+00 2.7 0.00000591 -796.5889865595 -9.50E-06 19 Broy./Diag. 0.20E+00 2.7 0.00000510 -796.5889931908 -6.63E-06 20 Broy./Diag. 0.20E+00 2.7 0.00000216 -796.5889979646 -4.77E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000180 -796.5889972668 6.98E-07 22 Broy./Diag. 0.20E+00 2.4 0.00000090 -796.5889990022 -1.74E-06 *** SCF run converged in 22 steps *** Electronic density on regular grids: -263.9999999859 0.0000000141 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000136 Total charge density g-space grids: 0.0000000136 Overlap energy of the core charge distribution: 0.00000029372855 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50917815651644 Hartree energy: 273.44025140833008 Exchange-correlation energy: -125.05827421849904 Electronic entropic energy: -0.00002699588051 Fermi energy: 0.08012539428070 Total energy: -796.58899900215602 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.066283 -0.066283 2 Au 1 11.080041 -0.080041 3 Au 1 10.950342 0.049658 4 Au 1 10.989876 0.010124 5 Au 1 11.080160 -0.080160 6 Au 1 10.970060 0.029940 7 Au 1 10.973958 0.026042 8 Au 1 10.960872 0.039128 9 Au 1 11.005483 -0.005483 10 Au 1 10.921732 0.078268 11 Au 1 10.955426 0.044574 12 Au 1 10.850218 0.149782 13 Au 1 10.917931 0.082069 14 Au 1 11.010032 -0.010032 15 Au 1 11.104895 -0.104895 16 Au 1 11.087444 -0.087444 17 Au 1 10.965784 0.034216 18 Au 1 10.943853 0.056147 19 Au 1 10.944616 0.055384 20 Au 1 10.933529 0.066471 21 Au 1 11.071139 -0.071139 22 Au 1 11.070192 -0.070192 23 Au 1 11.066518 -0.066518 24 Au 1 11.079616 -0.079616 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.993 0.007 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.975 0.025 5 Au 1 11.000 10.991 0.009 6 Au 1 11.000 11.003 -0.003 7 Au 1 11.000 10.989 0.011 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.997 0.003 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.034 -0.034 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.005 -0.005 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589009885918585 -------- Informations at step = 93 ------------ Optimization Method = BFGS Total Energy = -796.5890098859 Real energy change = -0.0000987874 Predicted change in energy = -0.0000839302 Scaling factor = 0.7913998191 Step size = 0.0713324733 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.109 Convergence check : Max. step size = 0.0713324733 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0185155158 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0010525617 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0002540457 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 94 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.01027620 -796.5890774138 -7.97E+02 2 Broy./Diag. 0.20E+00 2.3 0.00888030 -796.6082692808 -1.92E-02 3 Broy./Diag. 0.20E+00 2.4 0.00061338 -796.5870648980 2.12E-02 4 Broy./Diag. 0.20E+00 2.4 0.00110238 -796.5907637242 -3.70E-03 5 Broy./Diag. 0.20E+00 2.4 0.00063285 -796.5908768466 -1.13E-04 6 Broy./Diag. 0.20E+00 2.4 0.00027164 -796.5910666599 -1.90E-04 7 Broy./Diag. 0.20E+00 2.4 0.00018290 -796.5908495426 2.17E-04 8 Broy./Diag. 0.20E+00 2.4 0.00020179 -796.5902599635 5.90E-04 9 Broy./Diag. 0.20E+00 2.6 0.00011199 -796.5896261212 6.34E-04 10 Broy./Diag. 0.20E+00 2.7 0.00008291 -796.5895666143 5.95E-05 11 Broy./Diag. 0.20E+00 2.5 0.00003725 -796.5895435992 2.30E-05 12 Broy./Diag. 0.20E+00 2.5 0.00003775 -796.5894508148 9.28E-05 13 Broy./Diag. 0.20E+00 2.4 0.00002498 -796.5892303037 2.21E-04 14 Broy./Diag. 0.20E+00 2.4 0.00002147 -796.5890980100 1.32E-04 15 Broy./Diag. 0.20E+00 2.5 0.00001052 -796.5890402252 5.78E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000472 -796.5890482667 -8.04E-06 17 Broy./Diag. 0.20E+00 2.4 0.00000817 -796.5890472635 1.00E-06 18 Broy./Diag. 0.20E+00 2.4 0.00000721 -796.5890462685 9.95E-07 19 Broy./Diag. 0.20E+00 2.5 0.00000667 -796.5890441919 2.08E-06 20 Broy./Diag. 0.20E+00 2.5 0.00000245 -796.5890469233 -2.73E-06 21 Broy./Diag. 0.20E+00 2.5 0.00000188 -796.5890486430 -1.72E-06 22 Broy./Diag. 0.20E+00 2.4 0.00000108 -796.5890521710 -3.53E-06 23 Broy./Diag. 0.20E+00 2.5 0.00000096 -796.5890540527 -1.88E-06 *** SCF run converged in 23 steps *** Electronic density on regular grids: -263.9999997907 0.0000002093 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002089 Total charge density g-space grids: 0.0000002089 Overlap energy of the core charge distribution: 0.00000029572414 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50935396584407 Hartree energy: 273.43953513591430 Exchange-correlation energy: -125.05778896131429 Electronic entropic energy: -0.00002684250884 Fermi energy: 0.08007397962706 Total energy: -796.58905405265398 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.066006 -0.066006 2 Au 1 11.079345 -0.079345 3 Au 1 10.950880 0.049120 4 Au 1 10.989476 0.010524 5 Au 1 11.079503 -0.079503 6 Au 1 10.970451 0.029549 7 Au 1 10.974128 0.025872 8 Au 1 10.961438 0.038562 9 Au 1 11.006371 -0.006371 10 Au 1 10.922718 0.077282 11 Au 1 10.954024 0.045976 12 Au 1 10.852103 0.147897 13 Au 1 10.916979 0.083021 14 Au 1 11.009687 -0.009687 15 Au 1 11.104975 -0.104975 16 Au 1 11.087012 -0.087012 17 Au 1 10.965732 0.034268 18 Au 1 10.943727 0.056273 19 Au 1 10.944817 0.055183 20 Au 1 10.933357 0.066643 21 Au 1 11.071133 -0.071133 22 Au 1 11.070144 -0.070144 23 Au 1 11.066348 -0.066348 24 Au 1 11.079645 -0.079645 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.975 0.025 5 Au 1 11.000 10.992 0.008 6 Au 1 11.000 11.003 -0.003 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.997 0.003 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589058566030872 -------- Informations at step = 94 ------------ Optimization Method = BFGS Total Energy = -796.5890585660 Real energy change = -0.0000486801 Predicted change in energy = -0.0000406358 Scaling factor = 0.7913998191 Step size = 0.0322530083 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 61.660 Convergence check : Max. step size = 0.0322530083 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0115065064 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0007716857 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0002221240 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 95 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00643504 -796.5886798294 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00548114 -796.5965111943 -7.83E-03 3 Broy./Diag. 0.20E+00 2.4 0.00064811 -796.5846547705 1.19E-02 4 Broy./Diag. 0.20E+00 2.4 0.00078297 -796.5881690766 -3.51E-03 5 Broy./Diag. 0.20E+00 2.4 0.00016925 -796.5894373793 -1.27E-03 6 Broy./Diag. 0.20E+00 2.5 0.00007434 -796.5902608309 -8.23E-04 7 Broy./Diag. 0.20E+00 2.4 0.00007470 -796.5902706253 -9.79E-06 8 Broy./Diag. 0.20E+00 2.5 0.00007786 -796.5899242745 3.46E-04 9 Broy./Diag. 0.20E+00 2.7 0.00005234 -796.5895484486 3.76E-04 10 Broy./Diag. 0.20E+00 2.8 0.00005393 -796.5894695403 7.89E-05 11 Broy./Diag. 0.20E+00 2.8 0.00003233 -796.5894235715 4.60E-05 12 Broy./Diag. 0.20E+00 2.5 0.00002444 -796.5893538429 6.97E-05 13 Broy./Diag. 0.20E+00 2.5 0.00001164 -796.5892121208 1.42E-04 14 Broy./Diag. 0.20E+00 2.6 0.00001135 -796.5891336144 7.85E-05 15 Broy./Diag. 0.20E+00 2.8 0.00000458 -796.5890858093 4.78E-05 16 Broy./Diag. 0.20E+00 2.7 0.00000471 -796.5890872463 -1.44E-06 17 Broy./Diag. 0.20E+00 2.8 0.00000486 -796.5890911965 -3.95E-06 18 Broy./Diag. 0.20E+00 2.8 0.00000332 -796.5890965755 -5.38E-06 19 Broy./Diag. 0.20E+00 2.8 0.00000231 -796.5890974837 -9.08E-07 20 Broy./Diag. 0.20E+00 2.7 0.00000057 -796.5890991589 -1.68E-06 *** SCF run converged in 20 steps *** Electronic density on regular grids: -264.0000002455 -0.0000002455 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000002460 Total charge density g-space grids: -0.0000002460 Overlap energy of the core charge distribution: 0.00000029582425 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.50961341729487 Hartree energy: 273.43823825561606 Exchange-correlation energy: -125.05679634737828 Electronic entropic energy: -0.00002713391198 Fermi energy: 0.08004911348165 Total energy: -796.58909915889251 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.065439 -0.065439 2 Au 1 11.079008 -0.079008 3 Au 1 10.951579 0.048421 4 Au 1 10.989411 0.010589 5 Au 1 11.080282 -0.080282 6 Au 1 10.971673 0.028327 7 Au 1 10.972325 0.027675 8 Au 1 10.961060 0.038940 9 Au 1 11.007265 -0.007265 10 Au 1 10.923302 0.076698 11 Au 1 10.952481 0.047519 12 Au 1 10.853501 0.146499 13 Au 1 10.916721 0.083279 14 Au 1 11.010108 -0.010108 15 Au 1 11.104308 -0.104308 16 Au 1 11.086856 -0.086856 17 Au 1 10.965752 0.034248 18 Au 1 10.943790 0.056210 19 Au 1 10.944709 0.055291 20 Au 1 10.933201 0.066799 21 Au 1 11.071114 -0.071114 22 Au 1 11.070197 -0.070197 23 Au 1 11.066250 -0.066250 24 Au 1 11.079669 -0.079669 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.050 -0.050 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.996 0.004 4 Au 1 11.000 10.975 0.025 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.983 0.017 9 Au 1 11.000 10.997 0.003 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.033 -0.033 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.012 -0.012 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589105686828589 -------- Informations at step = 95 ------------ Optimization Method = BFGS Total Energy = -796.5891056868 Real energy change = -0.0000471208 Predicted change in energy = -0.0000317831 Scaling factor = 0.7913998191 Step size = 0.0318008113 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 56.532 Convergence check : Max. step size = 0.0318008113 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0097699908 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0007625389 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0001936690 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 96 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00507171 -796.5894431395 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00440971 -796.5967115137 -7.27E-03 3 Broy./Diag. 0.20E+00 2.4 0.00133888 -796.5873068551 9.40E-03 4 Broy./Diag. 0.20E+00 2.4 0.00121868 -796.5881656347 -8.59E-04 5 Broy./Diag. 0.20E+00 2.4 0.00028176 -796.5880650466 1.01E-04 6 Broy./Diag. 0.20E+00 2.6 0.00006579 -796.5891225521 -1.06E-03 7 Broy./Diag. 0.20E+00 2.7 0.00003446 -796.5897528935 -6.30E-04 8 Broy./Diag. 0.20E+00 2.7 0.00002160 -796.5897400816 1.28E-05 9 Broy./Diag. 0.20E+00 2.5 0.00001173 -796.5895064736 2.34E-04 10 Broy./Diag. 0.20E+00 2.4 0.00001078 -796.5894405077 6.60E-05 11 Broy./Diag. 0.20E+00 2.4 0.00001330 -796.5894288690 1.16E-05 12 Broy./Diag. 0.20E+00 2.4 0.00001323 -796.5894001449 2.87E-05 13 Broy./Diag. 0.20E+00 2.5 0.00001000 -796.5893330419 6.71E-05 14 Broy./Diag. 0.20E+00 2.5 0.00000829 -796.5892730969 5.99E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000294 -796.5892030100 7.01E-05 16 Broy./Diag. 0.20E+00 2.5 0.00000425 -796.5891792322 2.38E-05 17 Broy./Diag. 0.20E+00 2.7 0.00000425 -796.5891568625 2.24E-05 18 Broy./Diag. 0.20E+00 2.7 0.00000370 -796.5891494701 7.39E-06 19 Broy./Diag. 0.20E+00 2.8 0.00000206 -796.5891458046 3.67E-06 20 Broy./Diag. 0.20E+00 2.7 0.00000081 -796.5891467546 -9.50E-07 *** SCF run converged in 20 steps *** Electronic density on regular grids: -263.9999996318 0.0000003682 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000003677 Total charge density g-space grids: 0.0000003677 Overlap energy of the core charge distribution: 0.00000029846510 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51160874086065 Hartree energy: 273.43722191228039 Exchange-correlation energy: -125.05782300323006 Electronic entropic energy: -0.00002705659528 Fermi energy: 0.07996466112679 Total energy: -796.58914675457606 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.064613 -0.064613 2 Au 1 11.078740 -0.078740 3 Au 1 10.952639 0.047361 4 Au 1 10.989270 0.010730 5 Au 1 11.080569 -0.080569 6 Au 1 10.973476 0.026524 7 Au 1 10.970504 0.029496 8 Au 1 10.960572 0.039428 9 Au 1 11.008111 -0.008111 10 Au 1 10.924196 0.075804 11 Au 1 10.950344 0.049656 12 Au 1 10.855094 0.144906 13 Au 1 10.915955 0.084045 14 Au 1 11.010320 -0.010320 15 Au 1 11.104220 -0.104220 16 Au 1 11.087036 -0.087036 17 Au 1 10.965839 0.034161 18 Au 1 10.943360 0.056640 19 Au 1 10.944704 0.055296 20 Au 1 10.933255 0.066745 21 Au 1 11.071023 -0.071023 22 Au 1 11.070250 -0.070250 23 Au 1 11.066106 -0.066106 24 Au 1 11.079807 -0.079807 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.974 0.026 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589153042069029 -------- Informations at step = 96 ------------ Optimization Method = BFGS Total Energy = -796.5891530421 Real energy change = -0.0000473552 Predicted change in energy = -0.0000375765 Scaling factor = 0.7913998191 Step size = 0.0620271954 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 55.744 Convergence check : Max. step size = 0.0620271954 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0182925639 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0007203086 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0001603722 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 97 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00279107 -796.5893253642 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00151610 -796.5947128812 -5.39E-03 3 Broy./Diag. 0.20E+00 2.3 0.00101714 -796.5892320205 5.48E-03 4 Broy./Diag. 0.20E+00 2.4 0.00064685 -796.5886321851 6.00E-04 5 Broy./Diag. 0.20E+00 2.4 0.00022399 -796.5883593905 2.73E-04 6 Broy./Diag. 0.20E+00 2.6 0.00005180 -796.5890908226 -7.31E-04 7 Broy./Diag. 0.20E+00 2.7 0.00002394 -796.5894440061 -3.53E-04 8 Broy./Diag. 0.20E+00 2.5 0.00002376 -796.5894601745 -1.62E-05 9 Broy./Diag. 0.20E+00 2.5 0.00001381 -796.5893399454 1.20E-04 10 Broy./Diag. 0.20E+00 2.5 0.00001073 -796.5893156992 2.42E-05 11 Broy./Diag. 0.20E+00 2.5 0.00000745 -796.5893166947 -9.96E-07 12 Broy./Diag. 0.20E+00 2.5 0.00000544 -796.5893028720 1.38E-05 13 Broy./Diag. 0.20E+00 2.5 0.00000368 -796.5892792832 2.36E-05 14 Broy./Diag. 0.20E+00 2.5 0.00000311 -796.5892525797 2.67E-05 15 Broy./Diag. 0.20E+00 2.5 0.00000256 -796.5892134047 3.92E-05 16 Broy./Diag. 0.20E+00 2.4 0.00000323 -796.5891926968 2.07E-05 17 Broy./Diag. 0.20E+00 2.4 0.00000358 -796.5891785528 1.41E-05 18 Broy./Diag. 0.20E+00 2.5 0.00000316 -796.5891743879 4.16E-06 19 Broy./Diag. 0.20E+00 2.4 0.00000205 -796.5891732673 1.12E-06 20 Broy./Diag. 0.20E+00 2.4 0.00000104 -796.5891730902 1.77E-07 21 Broy./Diag. 0.20E+00 2.7 0.00000076 -796.5891722479 8.42E-07 *** SCF run converged in 21 steps *** Electronic density on regular grids: -263.9999999327 0.0000000673 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000000669 Total charge density g-space grids: 0.0000000669 Overlap energy of the core charge distribution: 0.00000030014526 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51242666159084 Hartree energy: 273.43702481844491 Exchange-correlation energy: -125.05846938960423 Electronic entropic energy: -0.00002699213223 Fermi energy: 0.07994026974792 Total energy: -796.58917224792049 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063999 -0.063999 2 Au 1 11.078830 -0.078830 3 Au 1 10.953295 0.046705 4 Au 1 10.989325 0.010675 5 Au 1 11.081044 -0.081044 6 Au 1 10.974166 0.025834 7 Au 1 10.969806 0.030194 8 Au 1 10.960099 0.039901 9 Au 1 11.008309 -0.008309 10 Au 1 10.924475 0.075525 11 Au 1 10.949971 0.050029 12 Au 1 10.854805 0.145195 13 Au 1 10.916082 0.083918 14 Au 1 11.010092 -0.010092 15 Au 1 11.104230 -0.104230 16 Au 1 11.087054 -0.087054 17 Au 1 10.965909 0.034091 18 Au 1 10.943405 0.056595 19 Au 1 10.944643 0.055357 20 Au 1 10.933254 0.066746 21 Au 1 11.070998 -0.070998 22 Au 1 11.070278 -0.070278 23 Au 1 11.066143 -0.066143 24 Au 1 11.079789 -0.079789 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.974 0.026 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.004 -0.004 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.989 0.011 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589173426737716 -------- Informations at step = 97 ------------ Optimization Method = BFGS Total Energy = -796.5891734267 Real energy change = -0.0000203847 Predicted change in energy = -0.0000148573 Scaling factor = 0.7913998191 Step size = 0.0269871812 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 57.458 Convergence check : Max. step size = 0.0269871812 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0080921331 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0004455931 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0001211608 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 98 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00311789 -796.5895915361 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00146055 -796.5906925022 -1.10E-03 3 Broy./Diag. 0.20E+00 2.4 0.00086628 -796.5910098232 -3.17E-04 4 Broy./Diag. 0.20E+00 2.4 0.00066194 -796.5885156900 2.49E-03 5 Broy./Diag. 0.20E+00 2.4 0.00024609 -796.5881464930 3.69E-04 6 Broy./Diag. 0.20E+00 2.5 0.00006755 -796.5886400076 -4.94E-04 7 Broy./Diag. 0.20E+00 2.4 0.00003828 -796.5890256929 -3.86E-04 8 Broy./Diag. 0.20E+00 2.5 0.00003791 -796.5891491499 -1.23E-04 9 Broy./Diag. 0.20E+00 2.5 0.00001920 -796.5891492601 -1.10E-07 10 Broy./Diag. 0.20E+00 2.5 0.00001747 -796.5891441760 5.08E-06 11 Broy./Diag. 0.20E+00 2.5 0.00001131 -796.5891592031 -1.50E-05 12 Broy./Diag. 0.20E+00 2.5 0.00000618 -796.5891775895 -1.84E-05 13 Broy./Diag. 0.20E+00 2.5 0.00000460 -796.5891893486 -1.18E-05 14 Broy./Diag. 0.20E+00 2.5 0.00000256 -796.5891956014 -6.25E-06 15 Broy./Diag. 0.20E+00 2.4 0.00000194 -796.5891938470 1.75E-06 16 Broy./Diag. 0.20E+00 2.4 0.00000079 -796.5891897866 4.06E-06 *** SCF run converged in 16 steps *** Electronic density on regular grids: -264.0000000671 -0.0000000671 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: -0.0000000676 Total charge density g-space grids: -0.0000000676 Overlap energy of the core charge distribution: 0.00000030139815 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51291285894570 Hartree energy: 273.43759960356977 Exchange-correlation energy: -125.05954828182337 Electronic entropic energy: -0.00002662241084 Fermi energy: 0.07991854884846 Total energy: -796.58918978658323 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063646 -0.063646 2 Au 1 11.079314 -0.079314 3 Au 1 10.953717 0.046283 4 Au 1 10.989269 0.010731 5 Au 1 11.081242 -0.081242 6 Au 1 10.974544 0.025456 7 Au 1 10.969719 0.030281 8 Au 1 10.959535 0.040465 9 Au 1 11.008181 -0.008181 10 Au 1 10.924676 0.075324 11 Au 1 10.949930 0.050070 12 Au 1 10.854169 0.145831 13 Au 1 10.915920 0.084080 14 Au 1 11.009611 -0.009611 15 Au 1 11.104623 -0.104623 16 Au 1 11.087343 -0.087343 17 Au 1 10.965884 0.034116 18 Au 1 10.943253 0.056747 19 Au 1 10.944810 0.055190 20 Au 1 10.933405 0.066595 21 Au 1 11.070954 -0.070954 22 Au 1 11.070300 -0.070300 23 Au 1 11.066182 -0.066182 24 Au 1 11.079771 -0.079771 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.048 -0.048 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.974 0.026 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 11.012 -0.012 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589189084375221 -------- Informations at step = 98 ------------ Optimization Method = BFGS Total Energy = -796.5891890844 Real energy change = -0.0000156576 Predicted change in energy = -0.0000114556 Scaling factor = 0.7913998191 Step size = 0.0348371064 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 44.127 Convergence check : Max. step size = 0.0348371064 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0106108553 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0003673874 Conv. limit for gradients = 0.0003500000 Conv. for gradients = NO RMS gradient = 0.0001066388 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 99 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00140080 -796.5892111990 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00160803 -796.5876072461 1.60E-03 3 Broy./Diag. 0.20E+00 2.4 0.00015531 -796.5904062577 -2.80E-03 4 Broy./Diag. 0.20E+00 2.4 0.00028663 -796.5890943184 1.31E-03 5 Broy./Diag. 0.20E+00 2.4 0.00004608 -796.5887949530 2.99E-04 6 Broy./Diag. 0.20E+00 2.4 0.00001865 -796.5889702276 -1.75E-04 7 Broy./Diag. 0.20E+00 2.4 0.00000970 -796.5890396713 -6.94E-05 8 Broy./Diag. 0.20E+00 2.7 0.00000598 -796.5890915470 -5.19E-05 9 Broy./Diag. 0.20E+00 2.7 0.00000444 -796.5891274977 -3.60E-05 10 Broy./Diag. 0.20E+00 2.7 0.00000317 -796.5891289059 -1.41E-06 11 Broy./Diag. 0.20E+00 2.7 0.00000453 -796.5891277916 1.11E-06 12 Broy./Diag. 0.20E+00 2.8 0.00000388 -796.5891486084 -2.08E-05 13 Broy./Diag. 0.20E+00 2.7 0.00000194 -796.5891757170 -2.71E-05 14 Broy./Diag. 0.20E+00 2.8 0.00000150 -796.5891881956 -1.25E-05 15 Broy./Diag. 0.20E+00 2.7 0.00000080 -796.5891966651 -8.47E-06 *** SCF run converged in 15 steps *** Electronic density on regular grids: -263.9999997633 0.0000002367 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000002362 Total charge density g-space grids: 0.0000002362 Overlap energy of the core charge distribution: 0.00000030094097 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51257250282345 Hartree energy: 273.43808002735631 Exchange-correlation energy: -125.05969551082497 Electronic entropic energy: -0.00002633910839 Fermi energy: 0.07990429040664 Total energy: -796.58919666514009 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063514 -0.063514 2 Au 1 11.079578 -0.079578 3 Au 1 10.953959 0.046041 4 Au 1 10.989496 0.010504 5 Au 1 11.081829 -0.081829 6 Au 1 10.974247 0.025753 7 Au 1 10.969908 0.030092 8 Au 1 10.959152 0.040848 9 Au 1 11.007970 -0.007970 10 Au 1 10.924582 0.075418 11 Au 1 10.950334 0.049666 12 Au 1 10.853091 0.146909 13 Au 1 10.915994 0.084006 14 Au 1 11.008986 -0.008986 15 Au 1 11.105070 -0.105070 16 Au 1 11.087479 -0.087479 17 Au 1 10.965820 0.034180 18 Au 1 10.943283 0.056717 19 Au 1 10.945016 0.054984 20 Au 1 10.933495 0.066505 21 Au 1 11.070959 -0.070959 22 Au 1 11.070286 -0.070286 23 Au 1 11.066267 -0.066267 24 Au 1 11.079687 -0.079687 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.975 0.025 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.004 -0.004 7 Au 1 11.000 10.990 0.010 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 11.013 -0.013 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589199357946995 -------- Informations at step = 99 ------------ Optimization Method = BFGS Total Energy = -796.5891993579 Real energy change = -0.0000102736 Predicted change in energy = -0.0000073805 Scaling factor = 0.7913998191 Step size = 0.0183503877 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 43.999 Convergence check : Max. step size = 0.0183503877 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0063057714 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0002848527 Conv. limit for gradients = 0.0003500000 Conv. in gradients = YES RMS gradient = 0.0000913842 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 100 -------------------------- Number of electrons: 264 Number of occupied orbitals: 136 Number of molecular orbitals: 232 Number of orbital functions: 600 Number of independent orbital functions: 600 Extrapolation method: previous_p SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 1.5 0.00157669 -796.5890211296 -7.97E+02 2 Broy./Diag. 0.20E+00 2.2 0.00205019 -796.5841141615 4.91E-03 3 Broy./Diag. 0.20E+00 2.3 0.00015242 -796.5891657628 -5.05E-03 4 Broy./Diag. 0.20E+00 2.4 0.00028907 -796.5885967799 5.69E-04 5 Broy./Diag. 0.20E+00 2.4 0.00004818 -796.5890136494 -4.17E-04 6 Broy./Diag. 0.20E+00 2.4 0.00001514 -796.5890703049 -5.67E-05 7 Broy./Diag. 0.20E+00 2.4 0.00000819 -796.5889922179 7.81E-05 8 Broy./Diag. 0.20E+00 2.4 0.00001196 -796.5889931847 -9.67E-07 9 Broy./Diag. 0.20E+00 2.4 0.00000978 -796.5890585897 -6.54E-05 10 Broy./Diag. 0.20E+00 2.5 0.00000791 -796.5890869220 -2.83E-05 11 Broy./Diag. 0.20E+00 2.5 0.00000870 -796.5891042489 -1.73E-05 12 Broy./Diag. 0.20E+00 2.5 0.00000644 -796.5891446606 -4.04E-05 13 Broy./Diag. 0.20E+00 2.5 0.00000221 -796.5891876243 -4.30E-05 14 Broy./Diag. 0.20E+00 2.4 0.00000245 -796.5891937351 -6.11E-06 15 Broy./Diag. 0.20E+00 2.4 0.00000096 -796.5892032313 -9.50E-06 *** SCF run converged in 15 steps *** Electronic density on regular grids: -263.9999996973 0.0000003027 Core density on regular grids: 263.9999999995 -0.0000000005 Total charge density on r-space grids: 0.0000003022 Total charge density g-space grids: 0.0000003022 Overlap energy of the core charge distribution: 0.00000030010075 Self energy of the core charge distribution: -1388.48012764634291 Core Hamiltonian energy: 443.51190874637842 Hartree energy: 273.43838341757942 Exchange-correlation energy: -125.05934190865786 Electronic entropic energy: -0.00002614049221 Fermi energy: 0.07989065362908 Total energy: -796.58920323125005 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Au 1 11.063450 -0.063450 2 Au 1 11.079810 -0.079810 3 Au 1 10.954060 0.045940 4 Au 1 10.989758 0.010242 5 Au 1 11.082420 -0.082420 6 Au 1 10.974067 0.025933 7 Au 1 10.970007 0.029993 8 Au 1 10.958888 0.041112 9 Au 1 11.007814 -0.007814 10 Au 1 10.924441 0.075559 11 Au 1 10.950554 0.049446 12 Au 1 10.852109 0.147891 13 Au 1 10.916038 0.083962 14 Au 1 11.008481 -0.008481 15 Au 1 11.105561 -0.105561 16 Au 1 11.087440 -0.087440 17 Au 1 10.965671 0.034329 18 Au 1 10.943381 0.056619 19 Au 1 10.945230 0.054770 20 Au 1 10.933619 0.066381 21 Au 1 11.070981 -0.070981 22 Au 1 11.070284 -0.070284 23 Au 1 11.066339 -0.066339 24 Au 1 11.079598 -0.079598 # Total charge 264.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Au 1 11.000 11.049 -0.049 2 Au 1 11.000 10.992 0.008 3 Au 1 11.000 10.997 0.003 4 Au 1 11.000 10.975 0.025 5 Au 1 11.000 10.993 0.007 6 Au 1 11.000 11.005 -0.005 7 Au 1 11.000 10.991 0.009 8 Au 1 11.000 10.984 0.016 9 Au 1 11.000 10.996 0.004 10 Au 1 11.000 10.998 0.002 11 Au 1 11.000 11.032 -0.032 12 Au 1 11.000 10.991 0.009 13 Au 1 11.000 10.982 0.018 14 Au 1 11.000 11.003 -0.003 15 Au 1 11.000 11.013 -0.013 16 Au 1 11.000 11.011 -0.011 17 Au 1 11.000 11.016 -0.016 18 Au 1 11.000 10.991 0.009 19 Au 1 11.000 10.985 0.015 20 Au 1 11.000 10.988 0.012 21 Au 1 11.000 11.004 -0.004 22 Au 1 11.000 11.000 -0.000 23 Au 1 11.000 10.999 0.001 24 Au 1 11.000 11.006 -0.006 Total Charge -0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -796.589206709797168 -------- Informations at step = 100 ------------ Optimization Method = BFGS Total Energy = -796.5892067098 Real energy change = -0.0000073519 Predicted change in energy = -0.0000052314 Scaling factor = 0.7913998191 Step size = 0.0264527839 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 41.587 Convergence check : Max. step size = 0.0264527839 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0050974392 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0002500454 Conv. limit for gradients = 0.0003500000 Conv. in gradients = YES RMS gradient = 0.0000839145 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- *** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED *** *** EXITING GEOMETRY OPTIMIZATION *** ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 25 x 25 x 232 253772040000 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 253.772040E+09 0.0% 100.0% 0.0% flops max/rank 253.772040E+09 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 875076 0.0% 100.0% 0.0% number of processed stacks 44535 0.0% 100.0% 0.0% average stack size 0.0 19.6 0.0 marketing flops 292.943233E+09 ------------------------------------------------------------------------------- # multiplications 2969 max memory usage/rank 1.773277E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 MPI messages size (bytes): total size 0.000000E+00 min size 0.000000E+00 max size 0.000000E+00 average size 0.000000E+00 MPI breakdown and total messages size (bytes): size <= 128 0 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 1692 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 9778 cutoff [a.u.] 250.00 count for grid 2: 771094 cutoff [a.u.] 83.33 count for grid 3: 649357 cutoff [a.u.] 27.78 count for grid 4: 1057681 cutoff [a.u.] 9.26 total gridlevel count : 2487910 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 7.1, the CP2K developers group (2019). CP2K is freely available from https://www.cp2k.org/ . Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://dx.doi.org/10.1002/9781118670712.ch8 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://dx.doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WIREs Comput Mol Sci., 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://dx.doi.org/10.1002/wcms.1159 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. https://dx.doi.org/10.1063/1.2770708 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://dx.doi.org/10.1109/JPROC.2004.840301 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://dx.doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://dx.doi.org/10.1080/002689797170220 Perdew, JP; Burke, K; Ernzerhof, M. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). Generalized gradient approximation made simple. https://dx.doi.org/10.1103/PhysRevLett.77.3865 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.014 7699.338 7699.338 cp_geo_opt 1 2.0 0.000 0.000 7698.373 7698.373 geoopt_bfgs 1 3.0 0.029 0.029 7698.373 7698.373 cp_eval_at 101 4.0 0.011 0.011 7697.687 7697.687 qs_forces 101 5.0 0.005 0.005 7697.671 7697.671 qs_energies 101 6.0 0.004 0.004 7412.413 7412.413 scf_env_do_scf 101 7.0 0.008 0.008 7134.679 7134.679 scf_env_do_scf_inner_loop 2868 8.0 0.591 0.591 7134.622 7134.622 rebuild_ks_matrix 2969 9.9 0.008 0.008 2998.321 2998.321 qs_ks_build_kohn_sham_matrix 2969 10.9 0.313 0.313 2998.313 2998.313 qs_ks_update_qs_env 2868 9.0 0.024 0.024 2885.427 2885.427 qs_rho_update_rho 2969 9.0 0.014 0.014 1939.776 1939.776 calculate_rho_elec 2969 10.0 1739.377 1739.377 1939.762 1939.762 qs_scf_new_mos 2868 9.0 0.039 0.039 1597.484 1597.484 eigensolver 2868 10.0 0.171 0.171 1535.935 1535.935 sum_up_and_integrate 2969 11.9 11.684 11.684 1479.503 1479.503 integrate_v_rspace 2969 12.9 1354.296 1354.296 1467.817 1467.817 qs_vxc_create 2969 11.9 0.035 0.035 1244.816 1244.816 xc_vxc_pw_create 2969 12.9 45.172 45.172 1244.781 1244.781 pw_transfer 62248 13.5 3.229 3.229 1068.321 1068.321 fft_wrap_pw1pw2 56310 14.5 0.466 0.466 1056.560 1056.560 fft_wrap_pw1pw2_250 38496 15.6 57.788 57.788 1029.539 1029.539 cp_fm_syevd 2969 10.8 995.151 995.151 996.305 996.305 xc_rho_set_and_dset_create 2969 13.9 5.330 5.330 824.545 824.545 gspace_mixing 2767 9.0 29.955 29.955 768.249 768.249 broyden_mixing 2767 10.0 655.599 655.599 655.608 655.608 fft3d_s 56311 16.5 618.932 618.932 619.020 619.020 cp_fm_triangular_multiply 8604 11.0 538.055 538.055 538.055 538.055 xc_functional_eval 2969 14.9 0.026 0.026 441.845 441.845 pbe_lda_eval 2969 15.9 441.819 441.819 441.819 441.819 pw_scatter_s 29488 16.7 285.595 285.595 285.595 285.595 density_rs2pw 2969 11.0 0.103 0.103 198.056 198.056 build_core_hamiltonian_matrix_ 101 6.0 0.003 0.003 170.819 170.819 pw_poisson_solve 2969 11.9 160.677 160.677 169.598 169.598 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2021-03-01 20:56:35.972 ***** ** *** *** ** PROGRAM RAN ON cnode0450 ** **** ****** PROGRAM RAN BY lcarroll ***** ** ** ** ** PROGRAM PROCESS ID 77589 **** ** ******* ** PROGRAM STOPPED IN /mnt/lustre/users/lcarroll/Au_CP2K/Au -DZVP/Geo/300/diff