[CP2K-user] Severe deformation of structure during geometry optimization
ASSIDUO Network
lenardc... at gmail.com
Tue Mar 2 05:42:45 UTC 2021
Hi there everyone, I am currently trying to geometry optimize a stack of Au
(111) 2x2 surfaces, specifically by fixing the bottom 3 surfaces and
relaxing the top 3.
Unfortunately, the top surfaces completely mess up and the final structure
looks bad. When I turn KPOINTS on (3x3x1 or 5x5x1), it no longer happens.
Finally, when I lower the cutoff to 300, but I leave KPOINTS off, I get a
good optimized geometry, but when I try to perform a CO adsorption with
that optimized structure, it severely deforms as well.
Does anyone have a solution to my problem, particularly one that doesn't
change the ELECTRONIC_TEMPERATURE, KPOINTS or CUTOFF. Is it the need for
KPOINTS in a small structure like this that messes up the results?
I have attached all my relevant files.
Kind regards,
Lenard
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#IS IT A RESTART
@SET RESTART FALSE
#RUN TYPE
@SET RUN_TYPE GEO_OPT
#PROJECT NAME
@SET PROJECT_NAME GOLD_GEO_OPT
#BASIS SET FILE NAME
@SET BASISFILE ./BASIS_MOLOPT
#BASIS SET TO USE
@SET BASISSET DZVP-MOLOPT-SR-GTH
#POTENTIAL FILE NAME
@SET POTENTIALFILE ./GTH_POTENTIALS
#POTENTIAL TYPE CHOSEN
@SET POTENTIALTYPE GTH-PBE
#NUMBER OF INNER SCF CYCLES
@SET SCF_NCYCLES 200
#NUMBER OF OUTER SCF CYCLES
@SET SCF_OCYCLES 10
#CONVERGENCE CRITERION FOR SCF
@SET SCF_CONV 1E-6
@IF (${RESTART}==TRUE)
@SET SCF_GUESS RESTART
@ENDIF
@IF (${RESTART}==FALSE)
@SET SCF_GUESS ATOMIC
@ENDIF
#SCF MINIMIZER ALGORITHM
@SET SCF_MINI CG
#XC_POTENTIAL TO USE
@SET FUNCTIONAL NO_SHORTCUT
#EXTRAPOLATION METHOD TO USE
@SET EXTRAPOLATION USE_PREV_P
#EXTRAPOLATION ORDER TO USE
@SET EXTRAP_ORDER 3
#GEO OPTIMIZATION OPTIMIZER
@SET GEO_OPTIM BFGS
#MAX GEO OPTIMIZATION STEPS
@SET GEO_MAX 100
#OUTPUT FORM
@SET OUT_FORM XYZ
#OUTPUT UNIT
@SET OUT_UNIT angstrom
&GLOBAL
PROJECT ${PROJECT_NAME}
RUN_TYPE ${RUN_TYPE}
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 13..24
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER ${GEO_OPTIM}
MAX_ITER ${GEO_MAX}
MAX_DR 3.0E-03
MAX_FORCE 3.5E-04
RMS_DR 1.5E-03
RMS_FORCE 3.0E-04
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ${BASISFILE}
POTENTIAL_FILE_NAME ${POTENTIALFILE}
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF [Ry] 500
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-5
EXTRAPOLATION ${EXTRAPOLATION}
EXTRAPOLATION_ORDER ${EXTRAP_ORDER}
&END QS
&POISSON
PERIODIC XYZ
&END POISSON
&SCF
MAX_SCF ${SCF_NCYCLES}
EPS_SCF ${SCF_CONV}
SCF_GUESS ${SCF_GUESS}
CHOLESKY INVERSE
ADDED_MOS 100
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 300 ! A larger temperature will speed up convergence
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.2 ! A larger alpha increases SCF convergence, but might be unstable
BETA 0.5
&END MIXING
&END SCF
&XC
DENSITY_CUTOFF 1.0E-10
GRADIENT_CUTOFF 1.0E-10
TAU_CUTOFF 1.0E-10
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV PW
&END XC_GRID
&XC_FUNCTIONAL ${FUNCTIONAL}
&PBE T
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.90026 5.90026 30
ALPHA_BETA_GAMMA 90. 90. 60.
SYMMETRY HEXAGONAL
PERIODIC XYZ
&END CELL
&COORD
Au -0.0024353318 -0.0014060298 12.2261923662
Au 1.4726407548 2.5534778044 12.2261822311
Au 2.9476970158 -0.0013945828 12.2261822316
Au 4.4227723834 2.5534888364 12.2261741431
Au 2.9493926820 1.7028326636 9.7006947958
Au 4.4244580273 4.2577183208 9.7006969830
Au 5.8995212346 1.7028338908 9.7006969824
Au 7.3745866627 4.2577195957 9.7006993637
Au 1.4747914893 0.8514712598 7.2544084061
Au 2.9498561107 3.4063598836 7.2544080214
Au 4.4249222513 0.8514703804 7.2544080218
Au 5.8999869083 3.4063590249 7.2544074142
Au 0.0000000000 0.0000000000 4.8174000000
Au 1.4750650000 2.5548875245 4.8174000000
Au 2.9501300000 0.0000000000 4.8174000000
Au 4.4251950000 2.5548875245 4.8174000000
Au 2.9501004987 1.7032413171 2.4087000000
Au 4.4251654987 4.2581288415 2.4087000000
Au 5.9002304987 1.7032413171 2.4087000000
Au 7.3752954987 4.2581288415 2.4087000000
Au 1.4750945013 0.8516462074 0.0000000000
Au 2.9501595013 3.4065337319 0.0000000000
Au 4.4252245013 0.8516462074 0.0000000000
Au 5.9002895013 3.4065337319 0.0000000000
&END COORD
&KIND Au
ELEMENT Au
BASIS_SET ${BASISSET}
POTENTIAL ${POTENTIALTYPE}
&END KIND
&PRINT
&ATOMIC_COORDINATES
&END
&END PRINT
&END SUBSYS
&END FORCE_EVAL
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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
*******************************************************************************
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... 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
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